Entering Gaussian System, Link 0=g03 Input=b0001.gjf Output=b0001.log Initial command: l1.exe .\gxx.inp b0001.log /scrdir=.\ Entering Link 1 = l1.exe PID= 5564. 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 16-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; ----------- Cyclohexane ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.12869 -0.58576 -0.76851 C -1.12311 -0.59669 0.76817 C 0.30762 -0.58575 1.33029 C 1.1287 0.58574 0.7685 C 1.12311 0.59669 -0.76818 C -0.30763 0.58576 -1.33028 H -2.15942 -0.54524 -1.14566 H -0.70204 -1.53095 -1.13515 H -1.65942 0.29074 1.13528 H -1.67447 -1.46837 1.14567 H 0.28677 -0.54536 2.42769 H 0.80415 -1.53081 1.06531 H 0.70211 1.53094 1.13516 H 2.15944 0.54518 1.14563 H 1.67445 1.4684 -1.14565 H 1.65942 -0.29071 -1.13533 H -0.80417 1.5308 -1.06525 H -0.2868 0.5454 -2.42768 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 -1.128690 -0.585759 -0.768509 2 6 0 -1.123112 -0.596687 0.768167 3 6 0 0.307623 -0.585754 1.330287 4 6 0 1.128701 0.585736 0.768505 5 6 0 1.123108 0.596695 -0.768176 6 6 0 -0.307632 0.585764 -1.330279 7 1 0 -2.159415 -0.545241 -1.145661 8 1 0 -0.702042 -1.530945 -1.135150 9 1 0 -1.659418 0.290743 1.135280 10 1 0 -1.674474 -1.468366 1.145670 11 1 0 0.286768 -0.545357 2.427689 12 1 0 0.804149 -1.530810 1.065312 13 1 0 0.702106 1.530940 1.135163 14 1 0 2.159435 0.545177 1.145633 15 1 0 1.674455 1.468398 -1.145646 16 1 0 1.659416 -0.290714 -1.135327 17 1 0 -0.804169 1.530799 -1.065254 18 1 0 -0.286798 0.545401 -2.427681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536726 0.000000 3 C 2.543215 1.537238 0.000000 4 C 2.971637 2.543381 1.536931 0.000000 5 C 2.543381 2.971534 2.542980 1.536731 0.000000 6 C 1.536941 2.542966 2.971465 2.543216 1.537236 7 H 1.098308 2.176995 3.495460 3.969238 3.495922 8 H 1.099923 2.161656 2.826870 3.384651 2.827135 9 H 2.162023 1.099967 2.162296 2.827570 3.385144 10 H 2.177374 1.098332 2.177567 3.495623 3.969099 11 H 3.495831 2.178166 1.098343 2.177410 3.495326 12 H 2.826993 2.162225 1.099946 2.161758 2.826604 13 H 3.384700 2.827173 2.161963 1.099924 2.161656 14 H 3.969222 3.495919 2.177685 1.098309 2.176992 15 H 3.495627 3.969085 3.495427 2.177363 1.098332 16 H 2.827568 3.385170 2.827304 2.162036 1.099964 17 H 2.161756 2.826545 3.384449 2.826978 2.162222 18 H 2.177419 3.495316 3.969278 3.495836 2.178169 6 7 8 9 10 6 C 0.000000 7 H 2.177696 0.000000 8 H 2.161965 1.759449 0.000000 9 H 2.827250 2.480233 3.064305 0.000000 10 H 3.495430 2.517444 2.480258 1.759204 0.000000 11 H 3.969265 4.330432 3.826611 2.481335 2.518330 12 H 3.384494 3.826547 2.666579 3.064655 2.480711 13 H 2.826894 4.207255 4.062154 2.667374 3.826759 14 H 3.495455 5.009143 4.207173 3.827334 4.330499 15 H 2.177567 4.330508 3.826736 4.207636 5.008995 16 H 2.162290 3.827319 2.667332 4.063054 4.207688 17 H 1.099945 2.480545 3.064245 2.666747 3.826305 18 H 1.098342 2.517891 2.480782 3.826699 4.330097 11 12 13 14 15 11 H 0.000000 12 H 1.759225 0.000000 13 H 2.480754 3.064247 0.000000 14 H 2.517899 2.480519 1.759445 0.000000 15 H 4.330081 3.826358 2.480214 2.517439 0.000000 16 H 3.826760 2.666859 3.064310 2.480224 1.759207 17 H 4.207281 4.061952 2.666590 3.826542 2.480712 18 H 5.009326 4.207353 3.826627 4.330430 2.518342 16 17 18 16 H 0.000000 17 H 3.064649 0.000000 18 H 2.481333 1.759230 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 -1.414756 -0.393063 0.227215 2 6 0 -1.047990 1.028413 -0.227115 3 6 0 0.366999 1.421679 0.227031 4 6 0 1.414757 0.393067 -0.227189 5 6 0 1.047987 -1.028423 0.227109 6 6 0 -0.367001 -1.421675 -0.227046 7 1 0 -2.408978 -0.668925 -0.149222 8 1 0 -1.483350 -0.411959 1.324834 9 1 0 -1.099278 1.078765 -1.324731 10 1 0 -1.784072 1.751355 0.149540 11 1 0 0.625216 2.420785 -0.149094 12 1 0 0.385034 1.490615 1.324666 13 1 0 1.483408 0.411968 -1.324806 14 1 0 2.408964 0.668922 0.149293 15 1 0 1.784073 -1.751343 -0.149583 16 1 0 1.099277 -1.078819 1.324721 17 1 0 -0.385042 -1.490555 -1.324684 18 1 0 -0.625224 -2.420791 0.149041 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2784136 4.2770969 2.4371955 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 -2.673501645913 -0.742781896202 0.429373822520 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -2.673501645913 -0.742781896202 0.429373822520 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -2.673501645913 -0.742781896202 0.429373822520 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -2.673501645913 -0.742781896202 0.429373822520 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.980414648068 1.943418030555 -0.429185203418 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 -1.980414648068 1.943418030555 -0.429185203418 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 -1.980414648068 1.943418030555 -0.429185203418 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.980414648068 1.943418030555 -0.429185203418 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 0.693526999902 2.686584785520 0.429025750960 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 0.693526999902 2.686584785520 0.429025750960 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 0.693526999902 2.686584785520 0.429025750960 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 0.693526999902 2.686584785520 0.429025750960 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 2.673502701720 0.742788321269 -0.429325496798 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 2.673502701720 0.742788321269 -0.429325496798 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 2.673502701720 0.742788321269 -0.429325496798 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 2.673502701720 0.742788321269 -0.429325496798 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 1.980408701185 -1.943438658226 0.429174322379 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 1.980408701185 -1.943438658226 0.429174322379 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 1.980408701185 -1.943438658226 0.429174322379 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 1.980408701185 -1.943438658226 0.429174322379 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -0.693530672720 -2.686575737260 -0.429055239834 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 -0.693530672720 -2.686575737260 -0.429055239834 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 -0.693530672720 -2.686575737260 -0.429055239834 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -0.693530672720 -2.686575737260 -0.429055239834 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 -4.552308039005 -1.264085443138 -0.281988102475 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 -4.552308039005 -1.264085443138 -0.281988102475 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 -2.803124341165 -0.778489757712 2.503574145157 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 -2.803124341165 -0.778489757712 2.503574145157 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 -2.077335080932 2.038570489691 -2.503379368714 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 -2.077335080932 2.038570489691 -2.503379368714 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -3.371408155914 3.309581982907 0.282590085354 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 -3.371408155914 3.309581982907 0.282590085354 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 1.181486800559 4.574620705868 -0.281746472518 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 1.181486800559 4.574620705868 -0.281746472518 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 0.727608800363 2.816854089382 2.503256457343 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 0.727608800363 2.816854089382 2.503256457343 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 2.803234365918 0.778506417286 -2.503520158665 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 2.803234365918 0.778506417286 -2.503520158665 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 4.552282751535 1.264079109164 0.282122144125 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 4.552282751535 1.264079109164 0.282122144125 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 41 S 3 bf 107 - 107 3.371409185902 -3.309559340171 -0.282671830777 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 42 S 1 bf 108 - 108 3.371409185902 -3.309559340171 -0.282671830777 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 43 S 3 bf 109 - 109 2.077331594232 -2.038673064214 2.503359548511 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 2.077331594232 -2.038673064214 2.503359548511 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 45 S 3 bf 111 - 111 -0.727624697428 -2.816741379677 -2.503289920863 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 -0.727624697428 -2.816741379677 -2.503289920863 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 47 S 3 bf 113 - 113 -1.181501800693 -4.574632883326 0.281645738670 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 -1.181501800693 -4.574632883326 0.281645738670 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 254.8423290708 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) = -235.880484614 A.U. after 10 cycles Convg = 0.9218D-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. 21 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 2.56D-15 Conv= 1.00D-12. Inverted reduced A of dimension 294 with in-core refinement. Isotropic polarizability for W= 0.000000 61.28 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 -- -10.17369 -10.17360 -10.17359 -10.17340 -10.17338 Alpha occ. eigenvalues -- -10.17327 -0.81932 -0.73157 -0.73145 -0.59942 Alpha occ. eigenvalues -- -0.59934 -0.54269 -0.47079 -0.43506 -0.42784 Alpha occ. eigenvalues -- -0.42777 -0.37077 -0.37069 -0.36383 -0.33452 Alpha occ. eigenvalues -- -0.33449 -0.30894 -0.29244 -0.29238 Alpha virt. eigenvalues -- 0.08740 0.11349 0.13622 0.13627 0.16535 Alpha virt. eigenvalues -- 0.17360 0.17365 0.17485 0.18665 0.18673 Alpha virt. eigenvalues -- 0.18860 0.18863 0.24098 0.24105 0.25525 Alpha virt. eigenvalues -- 0.27902 0.27911 0.29475 0.52100 0.52165 Alpha virt. eigenvalues -- 0.54491 0.54775 0.54788 0.58929 0.58937 Alpha virt. eigenvalues -- 0.64327 0.64340 0.67350 0.72416 0.72423 Alpha virt. eigenvalues -- 0.74992 0.75588 0.83310 0.83321 0.86490 Alpha virt. eigenvalues -- 0.86498 0.86557 0.89180 0.90570 0.90586 Alpha virt. eigenvalues -- 0.92971 0.92980 0.96616 0.97763 0.97769 Alpha virt. eigenvalues -- 1.00591 1.02080 1.16512 1.16516 1.37327 Alpha virt. eigenvalues -- 1.37348 1.40119 1.40135 1.54973 1.57551 Alpha virt. eigenvalues -- 1.69520 1.69549 1.73207 1.73627 1.88719 Alpha virt. eigenvalues -- 1.88754 1.91075 1.91103 1.98697 1.98724 Alpha virt. eigenvalues -- 2.01572 2.02878 2.09173 2.14238 2.14267 Alpha virt. eigenvalues -- 2.27465 2.27472 2.35984 2.35999 2.38998 Alpha virt. eigenvalues -- 2.39012 2.39043 2.39693 2.60949 2.60962 Alpha virt. eigenvalues -- 2.67646 2.70056 2.70074 2.77971 4.12592 Alpha virt. eigenvalues -- 4.25630 4.25652 4.54872 4.54900 4.54904 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -10.17369 -10.17360 -10.17359 -10.17340 -10.17338 1 1 C 1S 0.38785 -0.12140 0.54814 -0.12462 0.57172 2 2S 0.01920 -0.00613 0.02768 -0.00640 0.02941 3 2PX -0.00009 0.00000 0.00014 -0.00001 0.00019 4 2PY -0.00003 -0.00013 0.00001 -0.00011 0.00003 5 2PZ 0.00003 -0.00001 0.00002 -0.00001 0.00007 6 3S -0.00343 0.00181 -0.00842 0.00339 -0.01608 7 3PX 0.00064 -0.00052 -0.00044 0.00110 -0.00256 8 3PY 0.00015 0.00212 0.00040 -0.00182 -0.00115 9 3PZ -0.00003 0.00003 -0.00011 -0.00011 0.00052 10 4XX -0.00366 0.00114 -0.00497 0.00105 -0.00497 11 4YY -0.00383 0.00111 -0.00514 0.00110 -0.00485 12 4ZZ -0.00364 0.00108 -0.00487 0.00107 -0.00491 13 4XY 0.00006 -0.00007 0.00004 0.00008 -0.00002 14 4XZ 0.00009 -0.00003 0.00005 0.00001 0.00006 15 4YZ 0.00002 0.00006 0.00003 -0.00010 0.00000 16 2 C 1S 0.40620 0.41129 0.40165 -0.43634 -0.37103 17 2S 0.02015 0.02077 0.02028 -0.02245 -0.01912 18 2PX -0.00006 0.00001 0.00013 -0.00005 -0.00015 19 2PY 0.00006 -0.00013 0.00000 0.00015 0.00004 20 2PZ -0.00003 -0.00002 -0.00001 0.00005 0.00004 21 3S -0.00395 -0.00632 -0.00635 0.01226 0.01076 22 3PX 0.00045 0.00090 -0.00132 0.00248 0.00027 23 3PY -0.00035 0.00125 -0.00099 -0.00049 -0.00245 24 3PZ 0.00002 0.00008 0.00004 0.00039 0.00035 25 4XX -0.00390 -0.00384 -0.00365 0.00370 0.00322 26 4YY -0.00390 -0.00375 -0.00374 0.00379 0.00311 27 4ZZ -0.00380 -0.00366 -0.00357 0.00375 0.00317 28 4XY -0.00011 -0.00008 -0.00007 -0.00006 -0.00005 29 4XZ -0.00007 -0.00006 0.00001 -0.00002 0.00008 30 4YZ 0.00007 0.00000 0.00006 -0.00008 0.00003 31 3 C 1S 0.42091 0.55593 -0.17732 0.53612 -0.16922 32 2S 0.02090 0.02807 -0.00895 0.02762 -0.00873 33 2PX 0.00002 0.00000 0.00013 -0.00001 0.00011 34 2PY 0.00008 -0.00014 0.00001 -0.00019 0.00004 35 2PZ 0.00003 0.00002 0.00000 0.00006 -0.00002 36 3S -0.00437 -0.00873 0.00286 -0.01541 0.00501 37 3PX -0.00016 -0.00055 -0.00210 0.00131 0.00169 38 3PY -0.00047 0.00049 0.00042 0.00247 -0.00137 39 3PZ 0.00000 -0.00007 0.00001 0.00050 -0.00017 40 4XX -0.00411 -0.00520 0.00162 -0.00452 0.00145 41 4YY -0.00394 -0.00503 0.00163 -0.00465 0.00143 42 4ZZ -0.00393 -0.00494 0.00158 -0.00459 0.00144 43 4XY 0.00005 0.00003 -0.00008 -0.00001 0.00008 44 4XZ -0.00003 -0.00003 -0.00006 0.00002 0.00010 45 4YZ -0.00010 -0.00005 0.00003 -0.00006 -0.00001 46 4 C 1S 0.38830 0.12135 -0.54785 -0.12462 0.57200 47 2S 0.01923 0.00613 -0.02766 -0.00640 0.02943 48 2PX 0.00009 0.00000 0.00014 0.00001 -0.00019 49 2PY 0.00003 -0.00013 0.00001 0.00011 -0.00003 50 2PZ -0.00003 -0.00001 0.00002 0.00001 -0.00007 51 3S -0.00344 -0.00181 0.00842 0.00340 -0.01609 52 3PX -0.00064 -0.00052 -0.00044 -0.00109 0.00256 53 3PY -0.00015 0.00212 0.00040 0.00182 0.00115 54 3PZ 0.00003 0.00003 -0.00011 0.00011 -0.00052 55 4XX -0.00366 -0.00114 0.00497 0.00105 -0.00497 56 4YY -0.00383 -0.00111 0.00514 0.00110 -0.00485 57 4ZZ -0.00365 -0.00108 0.00487 0.00107 -0.00491 58 4XY 0.00006 0.00007 -0.00004 0.00008 -0.00002 59 4XZ 0.00009 0.00003 -0.00005 0.00001 0.00006 60 4YZ 0.00002 -0.00006 -0.00003 -0.00010 0.00000 61 5 C 1S 0.40650 -0.41164 -0.40134 -0.43606 -0.37129 62 2S 0.02016 -0.02079 -0.02026 -0.02243 -0.01913 63 2PX 0.00006 0.00001 0.00013 0.00005 0.00015 64 2PY -0.00006 -0.00013 0.00000 -0.00015 -0.00004 65 2PZ 0.00003 -0.00002 -0.00001 -0.00005 -0.00004 66 3S -0.00396 0.00633 0.00635 0.01226 0.01077 67 3PX -0.00045 0.00090 -0.00132 -0.00248 -0.00027 68 3PY 0.00035 0.00125 -0.00099 0.00049 0.00245 69 3PZ -0.00002 0.00008 0.00004 -0.00039 -0.00035 70 4XX -0.00390 0.00384 0.00364 0.00370 0.00322 71 4YY -0.00390 0.00376 0.00374 0.00379 0.00312 72 4ZZ -0.00380 0.00366 0.00357 0.00374 0.00317 73 4XY -0.00012 0.00008 0.00007 -0.00006 -0.00005 74 4XZ -0.00007 0.00006 -0.00001 -0.00002 0.00008 75 4YZ 0.00007 0.00000 -0.00006 -0.00008 0.00003 76 6 C 1S 0.42060 -0.55579 0.17776 0.53634 -0.16883 77 2S 0.02089 -0.02806 0.00897 0.02763 -0.00871 78 2PX -0.00002 0.00000 0.00013 0.00001 -0.00011 79 2PY -0.00008 -0.00014 0.00001 0.00019 -0.00004 80 2PZ -0.00003 0.00002 0.00000 -0.00006 0.00002 81 3S -0.00436 0.00872 -0.00287 -0.01542 0.00501 82 3PX 0.00016 -0.00055 -0.00210 -0.00131 -0.00169 83 3PY 0.00047 0.00049 0.00042 -0.00247 0.00137 84 3PZ 0.00000 -0.00007 0.00001 -0.00050 0.00016 85 4XX -0.00411 0.00520 -0.00163 -0.00452 0.00145 86 4YY -0.00394 0.00503 -0.00164 -0.00466 0.00142 87 4ZZ -0.00393 0.00494 -0.00158 -0.00459 0.00144 88 4XY 0.00005 -0.00003 0.00008 -0.00001 0.00008 89 4XZ -0.00003 0.00003 0.00006 0.00002 0.00010 90 4YZ -0.00010 0.00005 -0.00003 -0.00006 -0.00001 91 7 H 1S -0.00012 0.00001 -0.00005 -0.00002 0.00010 92 2S 0.00125 -0.00025 0.00118 -0.00024 0.00107 93 8 H 1S -0.00016 0.00002 -0.00007 -0.00007 0.00034 94 2S 0.00090 -0.00041 0.00181 -0.00041 0.00192 95 9 H 1S -0.00015 -0.00005 -0.00005 -0.00026 -0.00024 96 2S 0.00097 0.00136 0.00131 -0.00146 -0.00126 97 10 H 1S -0.00012 -0.00004 -0.00003 -0.00008 -0.00007 98 2S 0.00128 0.00088 0.00089 -0.00082 -0.00067 99 11 H 1S -0.00011 -0.00005 0.00001 0.00010 -0.00004 100 2S 0.00131 0.00122 -0.00040 0.00098 -0.00030 101 12 H 1S -0.00014 -0.00006 0.00002 0.00033 -0.00011 102 2S 0.00102 0.00182 -0.00057 0.00182 -0.00058 103 13 H 1S -0.00016 -0.00002 0.00007 -0.00007 0.00034 104 2S 0.00091 0.00041 -0.00181 -0.00041 0.00192 105 14 H 1S -0.00012 -0.00001 0.00005 -0.00002 0.00010 106 2S 0.00125 0.00025 -0.00118 -0.00024 0.00107 107 15 H 1S -0.00012 0.00004 0.00003 -0.00008 -0.00007 108 2S 0.00128 -0.00088 -0.00089 -0.00082 -0.00067 109 16 H 1S -0.00015 0.00005 0.00005 -0.00026 -0.00024 110 2S 0.00097 -0.00136 -0.00131 -0.00146 -0.00126 111 17 H 1S -0.00014 0.00007 -0.00002 0.00033 -0.00011 112 2S 0.00102 -0.00182 0.00057 0.00182 -0.00058 113 18 H 1S -0.00011 0.00005 -0.00001 0.00010 -0.00004 114 2S 0.00131 -0.00122 0.00040 0.00098 -0.00030 6 7 8 9 10 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -10.17327 -0.81932 -0.73157 -0.73145 -0.59942 1 1 C 1S 0.42214 -0.08783 -0.11907 0.02891 0.01796 2 2S 0.02122 0.16428 0.22816 -0.05540 -0.03614 3 2PX 0.00000 0.03693 -0.00162 -0.02360 0.04731 4 2PY 0.00000 0.01030 0.02092 0.08129 -0.12496 5 2PZ -0.00007 -0.01375 -0.01174 0.00285 -0.00526 6 3S -0.01069 0.12444 0.19386 -0.04707 -0.03477 7 3PX -0.00068 0.00637 -0.00349 -0.00505 0.01622 8 3PY -0.00022 0.00177 0.00429 0.02023 -0.03845 9 3PZ 0.00073 -0.00140 0.00094 -0.00022 -0.00241 10 4XX -0.00364 0.00083 -0.00216 -0.00353 0.00322 11 4YY -0.00364 0.00161 0.00023 0.00400 -0.00150 12 4ZZ -0.00374 -0.00196 -0.00057 0.00014 -0.00059 13 4XY 0.00000 -0.00028 0.00159 0.00739 -0.00672 14 4XZ -0.00001 -0.00131 0.00048 0.00110 -0.00239 15 4YZ 0.00000 -0.00037 -0.00094 -0.00413 0.00612 16 2 C 1S -0.40334 -0.08780 -0.08459 -0.08865 0.08120 17 2S -0.02027 0.16421 0.16208 0.16986 -0.16333 18 2PX 0.00001 0.02731 -0.04211 0.04419 0.09951 19 2PY 0.00000 -0.02689 -0.04699 0.04080 0.02334 20 2PZ -0.00007 0.01374 0.00835 0.00873 0.02375 21 3S 0.01040 0.12446 0.13773 0.14438 -0.15723 22 3PX 0.00045 0.00472 -0.01199 0.00919 0.03595 23 3PY -0.00054 -0.00465 -0.00998 0.01172 0.00236 24 3PZ 0.00073 0.00142 -0.00066 -0.00070 0.01084 25 4XX 0.00347 0.00121 -0.00622 0.00454 0.00783 26 4YY 0.00346 0.00124 0.00484 -0.00598 -0.00006 27 4ZZ 0.00357 -0.00196 -0.00041 -0.00042 -0.00268 28 4XY 0.00000 0.00053 0.00014 0.00038 0.00518 29 4XZ -0.00001 0.00097 -0.00233 0.00202 0.00508 30 4YZ 0.00001 -0.00096 -0.00217 0.00227 0.00095 31 3 C 1S 0.39050 -0.08778 0.03450 -0.11758 -0.09918 32 2S 0.01962 0.16419 -0.06611 0.22530 0.19952 33 2PX 0.00000 -0.00954 -0.08059 -0.02466 0.06186 34 2PY 0.00001 -0.03713 0.02201 0.00228 0.05295 35 2PZ -0.00007 -0.01371 0.00340 -0.01154 0.02906 36 3S -0.01019 0.12439 -0.05616 0.19148 0.19205 37 3PX 0.00013 -0.00164 -0.02008 -0.00528 0.02138 38 3PY 0.00068 -0.00641 0.00450 0.00363 0.02475 39 3PZ 0.00073 -0.00139 -0.00027 0.00095 0.01325 40 4XX -0.00334 0.00163 0.00374 0.00036 -0.01051 41 4YY -0.00335 0.00082 -0.00319 -0.00226 0.00104 42 4ZZ -0.00346 -0.00196 0.00016 -0.00057 0.00327 43 4XY 0.00000 -0.00026 0.00745 0.00200 0.00082 44 4XZ 0.00000 0.00034 0.00410 0.00115 -0.00312 45 4YZ 0.00002 0.00132 -0.00099 -0.00051 -0.00293 46 4 C 1S -0.42174 -0.08783 0.11907 -0.02891 0.01796 47 2S -0.02120 0.16428 -0.22816 0.05541 -0.03614 48 2PX 0.00000 -0.03693 -0.00162 -0.02361 -0.04731 49 2PY 0.00000 -0.01030 0.02092 0.08130 0.12496 50 2PZ -0.00007 0.01374 -0.01174 0.00285 0.00526 51 3S 0.01068 0.12444 -0.19386 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108 2S -0.02871 -0.02717 0.00556 -0.00282 0.00418 109 16 H 1S -0.03593 -0.02175 -0.00116 -0.01186 -0.00133 110 2S -0.03556 -0.02533 -0.00330 -0.02618 -0.00427 111 17 H 1S 0.09456 -0.00116 -0.00439 -0.11707 -0.00907 112 2S 0.01520 -0.00068 -0.00260 -0.10605 -0.00748 113 18 H 1S 0.08568 -0.02749 -0.10650 0.03893 -0.00760 114 2S 0.01182 -0.02507 -0.09722 0.03614 -0.00587 86 87 88 89 90 86 4YY 0.00160 87 4ZZ -0.00068 0.00206 88 4XY 0.00024 -0.00001 0.00092 89 4XZ -0.00026 0.00009 0.00016 0.00050 90 4YZ -0.00056 0.00035 -0.00031 0.00000 0.00050 91 7 H 1S -0.00302 -0.00273 -0.00136 0.00168 -0.00155 92 2S -0.00368 -0.00236 0.00117 0.00293 -0.00204 93 8 H 1S -0.00231 0.00646 -0.00030 -0.00466 0.00457 94 2S -0.00375 0.00927 0.00144 -0.00311 0.00378 95 9 H 1S -0.00025 0.00094 0.00084 -0.00058 -0.00058 96 2S -0.00171 0.00319 0.00090 -0.00096 0.00022 97 10 H 1S -0.00252 0.00023 -0.00035 -0.00048 0.00089 98 2S -0.00347 0.00020 -0.00115 -0.00082 0.00149 99 11 H 1S 0.00126 -0.00040 0.00062 0.00003 0.00013 100 2S 0.00234 -0.00072 0.00123 0.00007 0.00027 101 12 H 1S -0.00038 0.00047 -0.00030 -0.00010 -0.00037 102 2S -0.00083 0.00185 -0.00021 -0.00002 -0.00008 103 13 H 1S 0.00040 0.00094 -0.00051 0.00023 -0.00079 104 2S -0.00079 0.00319 -0.00103 0.00095 -0.00027 105 14 H 1S -0.00200 0.00023 -0.00143 0.00085 0.00054 106 2S -0.00321 0.00021 -0.00169 0.00144 0.00090 107 15 H 1S -0.00128 -0.00273 -0.00498 -0.00222 -0.00055 108 2S -0.00016 -0.00236 -0.00619 -0.00355 -0.00036 109 16 H 1S -0.00230 0.00646 -0.00033 0.00629 0.00174 110 2S -0.00253 0.00926 -0.00111 0.00456 0.00180 111 17 H 1S -0.00817 0.01781 0.00029 0.00059 0.00224 112 2S -0.00806 0.01772 -0.00019 0.00082 0.00314 113 18 H 1S 0.01340 -0.00545 0.00672 -0.00226 -0.00872 114 2S 0.01343 -0.00576 0.00618 -0.00201 -0.00777 91 92 93 94 95 91 7 H 1S 0.21539 92 2S 0.17669 0.16281 93 8 H 1S -0.02371 -0.04776 0.21485 94 2S -0.04961 -0.05441 0.17819 0.17065 95 9 H 1S -0.01536 -0.01575 0.02804 0.05359 0.21484 96 2S -0.01835 -0.01860 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109 16 H 1S -0.00058 -0.00048 -0.00737 0.21484 110 2S -0.00316 -0.00766 -0.02233 0.11729 0.17063 111 17 H 1S 0.00000 -0.00001 -0.00058 0.00000 0.00044 112 2S -0.00006 -0.00068 -0.00316 0.00044 0.00530 113 18 H 1S 0.00000 -0.00001 -0.00036 -0.00001 -0.00068 114 2S -0.00015 -0.00036 -0.00155 -0.00058 -0.00315 111 112 113 114 111 17 H 1S 0.21485 112 2S 0.11731 0.17068 113 18 H 1S -0.00048 -0.00766 0.21539 114 2S -0.00738 -0.02233 0.11631 0.16281 Gross orbital populations: 1 1 1 C 1S 1.99215 2 2S 0.67960 3 2PX 0.70408 4 2PY 0.68968 5 2PZ 0.70662 6 3S 0.59245 7 3PX 0.29551 8 3PY 0.25200 9 3PZ 0.31670 10 4XX 0.00463 11 4YY -0.00407 12 4ZZ 0.00778 13 4XY 0.00836 14 4XZ 0.00405 15 4YZ 0.00471 16 2 C 1S 1.99215 17 2S 0.67956 18 2PX 0.69691 19 2PY 0.69678 20 2PZ 0.70657 21 3S 0.59264 22 3PX 0.27439 23 3PY 0.27328 24 3PZ 0.31678 25 4XX -0.00099 26 4YY -0.00116 27 4ZZ 0.00778 28 4XY 0.01106 29 4XZ 0.00437 30 4YZ 0.00439 31 3 C 1S 1.99215 32 2S 0.67959 33 2PX 0.68940 34 2PY 0.70421 35 2PZ 0.70658 36 3S 0.59257 37 3PX 0.25163 38 3PY 0.29599 39 3PZ 0.31670 40 4XX -0.00410 41 4YY 0.00478 42 4ZZ 0.00778 43 4XY 0.00824 44 4XZ 0.00471 45 4YZ 0.00404 46 4 C 1S 1.99215 47 2S 0.67960 48 2PX 0.70408 49 2PY 0.68968 50 2PZ 0.70662 51 3S 0.59245 52 3PX 0.29551 53 3PY 0.25200 54 3PZ 0.31670 55 4XX 0.00463 56 4YY -0.00407 57 4ZZ 0.00778 58 4XY 0.00836 59 4XZ 0.00405 60 4YZ 0.00471 61 5 C 1S 1.99215 62 2S 0.67956 63 2PX 0.69691 64 2PY 0.69677 65 2PZ 0.70658 66 3S 0.59263 67 3PX 0.27439 68 3PY 0.27328 69 3PZ 0.31678 70 4XX -0.00099 71 4YY -0.00116 72 4ZZ 0.00778 73 4XY 0.01106 74 4XZ 0.00437 75 4YZ 0.00439 76 6 C 1S 1.99215 77 2S 0.67959 78 2PX 0.68939 79 2PY 0.70421 80 2PZ 0.70658 81 3S 0.59258 82 3PX 0.25164 83 3PY 0.29599 84 3PZ 0.31670 85 4XX -0.00410 86 4YY 0.00478 87 4ZZ 0.00778 88 4XY 0.00824 89 4XZ 0.00471 90 4YZ 0.00404 91 7 H 1S 0.53168 92 2S 0.34011 93 8 H 1S 0.53116 94 2S 0.34270 95 9 H 1S 0.53113 96 2S 0.34272 97 10 H 1S 0.53167 98 2S 0.34011 99 11 H 1S 0.53167 100 2S 0.34014 101 12 H 1S 0.53115 102 2S 0.34273 103 13 H 1S 0.53116 104 2S 0.34270 105 14 H 1S 0.53168 106 2S 0.34012 107 15 H 1S 0.53167 108 2S 0.34011 109 16 H 1S 0.53113 110 2S 0.34272 111 17 H 1S 0.53115 112 2S 0.34273 113 18 H 1S 0.53167 114 2S 0.34014 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.990752 0.385856 -0.042498 -0.013630 -0.042523 0.385813 2 C 0.385856 4.991094 0.385785 -0.042524 -0.013633 -0.042561 3 C -0.042498 0.385785 4.990879 0.385815 -0.042561 -0.013643 4 C -0.013630 -0.042524 0.385815 4.990750 0.385855 -0.042498 5 C -0.042523 -0.013633 -0.042561 0.385855 4.991093 0.385785 6 C 0.385813 -0.042561 -0.013643 -0.042498 0.385785 4.990883 7 H 0.368965 -0.032976 0.004728 0.000114 0.004722 -0.032916 8 H 0.371202 -0.041521 -0.004807 -0.000760 -0.004799 -0.041512 9 H -0.041501 0.371201 -0.041479 -0.004795 -0.000758 -0.004804 10 H -0.032929 0.368946 -0.032920 0.004722 0.000114 0.004730 11 H 0.004720 -0.032883 0.368940 -0.032943 0.004728 0.000114 12 H -0.004800 -0.041484 0.371181 -0.041525 -0.004803 -0.000763 13 H -0.000761 -0.004798 -0.041512 0.371202 -0.041521 -0.004807 14 H 0.000114 0.004723 -0.032917 0.368965 -0.032976 0.004728 15 H 0.004722 0.000114 0.004730 -0.032929 0.368947 -0.032920 16 H -0.004795 -0.000758 -0.004803 -0.041499 0.371201 -0.041479 17 H -0.041526 -0.004804 -0.000763 -0.004799 -0.041485 0.371180 18 H -0.032943 0.004728 0.000115 0.004720 -0.032883 0.368940 7 8 9 10 11 12 1 C 0.368965 0.371202 -0.041501 -0.032929 0.004720 -0.004800 2 C -0.032976 -0.041521 0.371201 0.368946 -0.032883 -0.041484 3 C 0.004728 -0.004807 -0.041479 -0.032920 0.368940 0.371181 4 C 0.000114 -0.000760 -0.004795 0.004722 -0.032943 -0.041525 5 C 0.004722 -0.004799 -0.000758 0.000114 0.004728 -0.004803 6 C -0.032916 -0.041512 -0.004804 0.004730 0.000114 -0.000763 7 H 0.610833 -0.037814 -0.004437 -0.002272 -0.000160 -0.000056 8 H -0.037814 0.620096 0.006192 -0.004438 -0.000056 0.005117 9 H -0.004437 0.006192 0.620056 -0.037842 -0.004422 0.006183 10 H -0.002272 -0.004438 -0.037842 0.610820 -0.002265 -0.004429 11 H -0.000160 -0.000056 -0.004422 -0.002265 0.610820 -0.037849 12 H -0.000056 0.005117 0.006183 -0.004429 -0.037849 0.620145 13 H -0.000033 0.000178 0.005109 -0.000056 -0.004430 0.006192 14 H 0.000011 -0.000033 -0.000056 -0.000160 -0.002267 -0.004431 15 H -0.000160 -0.000056 -0.000033 0.000011 -0.000160 -0.000056 16 H -0.000056 0.005110 0.000177 -0.000033 -0.000056 0.005116 17 H -0.004430 0.006192 0.005117 -0.000056 -0.000033 0.000178 18 H -0.002267 -0.004429 -0.000056 -0.000160 0.000011 -0.000033 13 14 15 16 17 18 1 C -0.000761 0.000114 0.004722 -0.004795 -0.041526 -0.032943 2 C -0.004798 0.004723 0.000114 -0.000758 -0.004804 0.004728 3 C -0.041512 -0.032917 0.004730 -0.004803 -0.000763 0.000115 4 C 0.371202 0.368965 -0.032929 -0.041499 -0.004799 0.004720 5 C -0.041521 -0.032976 0.368947 0.371201 -0.041485 -0.032883 6 C -0.004807 0.004728 -0.032920 -0.041479 0.371180 0.368940 7 H -0.000033 0.000011 -0.000160 -0.000056 -0.004430 -0.002267 8 H 0.000178 -0.000033 -0.000056 0.005110 0.006192 -0.004429 9 H 0.005109 -0.000056 -0.000033 0.000177 0.005117 -0.000056 10 H -0.000056 -0.000160 0.000011 -0.000033 -0.000056 -0.000160 11 H -0.004430 -0.002267 -0.000160 -0.000056 -0.000033 0.000011 12 H 0.006192 -0.004431 -0.000056 0.005116 0.000178 -0.000033 13 H 0.620096 -0.037814 -0.004438 0.006192 0.005117 -0.000056 14 H -0.037814 0.610836 -0.002272 -0.004437 -0.000056 -0.000160 15 H -0.004438 -0.002272 0.610820 -0.037841 -0.004429 -0.002265 16 H 0.006192 -0.004437 -0.037841 0.620053 0.006183 -0.004422 17 H 0.005117 -0.000056 -0.004429 0.006183 0.620145 -0.037848 18 H -0.000056 -0.000160 -0.002265 -0.004422 -0.037848 0.610819 Mulliken atomic charges: 1 1 C -0.254238 2 C -0.254502 3 C -0.254269 4 C -0.254239 5 C -0.254502 6 C -0.254269 7 H 0.128202 8 H 0.126139 9 H 0.126146 10 H 0.128215 11 H 0.128191 12 H 0.126116 13 H 0.126140 14 H 0.128202 15 H 0.128215 16 H 0.126147 17 H 0.126116 18 H 0.128191 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.000103 2 C -0.000141 3 C 0.000038 4 C 0.000102 5 C -0.000140 6 C 0.000037 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 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.119406 2 C 0.120214 3 C 0.119536 4 C 0.119410 5 C 0.120213 6 C 0.119534 7 H -0.063764 8 H -0.055952 9 H -0.055923 10 H -0.063763 11 H -0.063775 12 H -0.055981 13 H -0.055952 14 H -0.063766 15 H -0.063763 16 H -0.055922 17 H -0.055980 18 H -0.063774 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.000310 2 C 0.000527 3 C -0.000219 4 C -0.000308 5 C 0.000528 6 C -0.000219 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 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 595.4763 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0196 YY= -40.0231 ZZ= -39.4979 XY= 0.0002 XZ= 0.0019 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1727 YY= -0.1762 ZZ= 0.3490 XY= 0.0002 XZ= 0.0019 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= -0.0001 XZZ= 0.0001 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -358.4311 YYYY= -358.3354 ZZZZ= -97.4178 XXXY= -0.0046 XXXZ= 1.6140 YYYX= 0.0105 YYYZ= -1.6954 ZZZX= 0.0033 ZZZY= -0.0025 XXYY= -119.4622 XXZZ= -77.6148 YYZZ= -77.6014 XXYZ= 1.6976 YYXZ= -1.6030 ZZXY= -0.0023 N-N= 2.548423290708D+02 E-N=-1.054348344536D+03 KE= 2.334656736171D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -10.17369 15.87889 2 (A)--O -10.17360 15.88317 3 (A)--O -10.17359 15.88316 4 (A)--O -10.17340 15.88965 5 (A)--O -10.17338 15.88965 6 (A)--O -10.17327 15.88848 7 (A)--O -0.81932 1.28241 8 (A)--O -0.73157 1.38966 9 (A)--O -0.73145 1.38948 10 (A)--O -0.59942 1.36073 11 (A)--O -0.59934 1.36063 12 (A)--O -0.54269 1.11431 13 (A)--O -0.47079 0.90389 14 (A)--O -0.43506 1.03937 15 (A)--O -0.42784 0.96797 16 (A)--O -0.42777 0.96808 17 (A)--O -0.37077 1.15134 18 (A)--O -0.37069 1.15134 19 (A)--O -0.36383 1.31327 20 (A)--O -0.33452 1.13318 21 (A)--O -0.33449 1.13340 22 (A)--O -0.30894 1.07792 23 (A)--O -0.29244 1.34144 24 (A)--O -0.29238 1.34142 25 (A)--V 0.08740 0.90049 26 (A)--V 0.11349 0.81374 27 (A)--V 0.13622 0.95064 28 (A)--V 0.13627 0.95068 29 (A)--V 0.16535 0.85676 30 (A)--V 0.17360 1.20193 31 (A)--V 0.17365 1.19975 32 (A)--V 0.17485 0.91444 33 (A)--V 0.18665 1.11483 34 (A)--V 0.18673 1.11413 35 (A)--V 0.18860 1.10658 36 (A)--V 0.18863 1.10630 37 (A)--V 0.24098 1.34899 38 (A)--V 0.24105 1.34900 39 (A)--V 0.25525 1.64822 40 (A)--V 0.27902 1.46943 41 (A)--V 0.27911 1.46951 42 (A)--V 0.29475 1.48791 43 (A)--V 0.52100 1.64194 44 (A)--V 0.52165 1.84005 45 (A)--V 0.54491 1.70155 46 (A)--V 0.54775 1.68377 47 (A)--V 0.54788 1.68408 48 (A)--V 0.58929 1.77092 49 (A)--V 0.58937 1.77121 50 (A)--V 0.64327 2.62918 51 (A)--V 0.64340 2.63028 52 (A)--V 0.67350 2.79457 53 (A)--V 0.72416 2.63296 54 (A)--V 0.72423 2.63349 55 (A)--V 0.74992 2.40734 56 (A)--V 0.75588 2.70342 57 (A)--V 0.83310 2.36861 58 (A)--V 0.83321 2.36967 59 (A)--V 0.86490 2.63740 60 (A)--V 0.86498 2.63760 61 (A)--V 0.86557 2.54008 62 (A)--V 0.89180 2.72352 63 (A)--V 0.90570 2.25534 64 (A)--V 0.90586 2.25436 65 (A)--V 0.92971 2.58029 66 (A)--V 0.92980 2.58038 67 (A)--V 0.96616 2.75973 68 (A)--V 0.97763 2.69588 69 (A)--V 0.97769 2.69596 70 (A)--V 1.00591 1.99365 71 (A)--V 1.02080 2.37382 72 (A)--V 1.16512 2.16347 73 (A)--V 1.16516 2.16362 74 (A)--V 1.37327 2.54530 75 (A)--V 1.37348 2.54592 76 (A)--V 1.40119 2.51254 77 (A)--V 1.40135 2.51247 78 (A)--V 1.54973 2.46660 79 (A)--V 1.57551 2.68074 80 (A)--V 1.69520 2.75662 81 (A)--V 1.69549 2.75697 82 (A)--V 1.73207 3.04386 83 (A)--V 1.73627 2.88979 84 (A)--V 1.88719 3.33343 85 (A)--V 1.88754 3.33307 86 (A)--V 1.91075 3.10326 87 (A)--V 1.91103 3.10352 88 (A)--V 1.98697 3.33017 89 (A)--V 1.98724 3.33039 90 (A)--V 2.01572 3.25222 91 (A)--V 2.02878 3.46243 92 (A)--V 2.09173 3.35461 93 (A)--V 2.14238 3.48585 94 (A)--V 2.14267 3.48630 95 (A)--V 2.27465 3.65676 96 (A)--V 2.27472 3.65674 97 (A)--V 2.35984 3.66029 98 (A)--V 2.35999 3.66062 99 (A)--V 2.38998 3.73266 100 (A)--V 2.39012 3.73647 101 (A)--V 2.39043 3.85879 102 (A)--V 2.39693 3.76218 103 (A)--V 2.60949 4.16622 104 (A)--V 2.60962 4.16661 105 (A)--V 2.67646 4.09087 106 (A)--V 2.70056 4.27288 107 (A)--V 2.70074 4.27356 108 (A)--V 2.77971 4.35516 109 (A)--V 4.12592 10.16383 110 (A)--V 4.25630 10.36209 111 (A)--V 4.25652 10.36274 112 (A)--V 4.54872 10.32142 113 (A)--V 4.54900 10.60672 114 (A)--V 4.54904 10.60653 Total kinetic energy from orbitals= 2.334656736171D+02 Exact polarizability: 63.726 0.001 63.717 0.004 0.001 56.406 Approx polarizability: 81.758 0.001 81.743 0.008 0.001 85.256 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000184794 -0.000838333 -0.000388569 2 6 -0.000385585 0.000589642 0.000706734 3 6 0.000385537 -0.000829384 -0.000089668 4 6 -0.000179828 0.000841408 0.000386281 5 6 0.000384321 -0.000587532 -0.000703702 6 6 -0.000389111 0.000825461 0.000091746 7 1 0.000359913 0.000229546 0.000219229 8 1 0.000190036 -0.000360101 -0.000131271 9 1 -0.000187768 0.000358461 0.000131384 10 1 0.000380803 0.000146639 -0.000271708 11 1 -0.000194147 0.000230101 -0.000450495 12 1 0.000149778 -0.000361347 -0.000162674 13 1 -0.000190882 0.000359237 0.000130796 14 1 -0.000360401 -0.000229256 -0.000219106 15 1 -0.000380621 -0.000147520 0.000270480 16 1 0.000188876 -0.000359588 -0.000130910 17 1 -0.000150099 0.000362396 0.000161537 18 1 0.000194385 -0.000229830 0.000449915 ------------------------------------------------------------------- Cartesian Forces: Max 0.000841408 RMS 0.000386408 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000185( 1) -0.000838( 19) -0.000389( 37) 2 C -0.000386( 2) 0.000590( 20) 0.000707( 38) 3 C 0.000386( 3) -0.000829( 21) -0.000090( 39) 4 C -0.000180( 4) 0.000841( 22) 0.000386( 40) 5 C 0.000384( 5) -0.000588( 23) -0.000704( 41) 6 C -0.000389( 6) 0.000825( 24) 0.000092( 42) 7 H 0.000360( 7) 0.000230( 25) 0.000219( 43) 8 H 0.000190( 8) -0.000360( 26) -0.000131( 44) 9 H -0.000188( 9) 0.000358( 27) 0.000131( 45) 10 H 0.000381( 10) 0.000147( 28) -0.000272( 46) 11 H -0.000194( 11) 0.000230( 29) -0.000450( 47) 12 H 0.000150( 12) -0.000361( 30) -0.000163( 48) 13 H -0.000191( 13) 0.000359( 31) 0.000131( 49) 14 H -0.000360( 14) -0.000229( 32) -0.000219( 50) 15 H -0.000381( 15) -0.000148( 33) 0.000270( 51) 16 H 0.000189( 16) -0.000360( 34) -0.000131( 52) 17 H -0.000150( 17) 0.000362( 35) 0.000162( 53) 18 H 0.000194( 18) -0.000230( 36) 0.000450( 54) ------------------------------------------------------------------------ Internal Forces: Max 0.000841408 RMS 0.000386408 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 254.8423290708 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 254.8423290708 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) = -235.880598392 A.U. after 8 cycles Convg = 0.3047D-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. 2 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 6.43D-16 Conv= 1.00D-12. Inverted reduced A of dimension 32 with in-core refinement. Isotropic polarizability for W= 0.000000 61.28 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.17679 -10.17593 -10.17436 -10.17266 -10.17108 Alpha occ. eigenvalues -- -10.17018 -0.81939 -0.73155 -0.73148 -0.59942 Alpha occ. eigenvalues -- -0.59940 -0.54265 -0.47087 -0.43552 -0.42782 Alpha occ. eigenvalues -- -0.42744 -0.37075 -0.37072 -0.36386 -0.33472 Alpha occ. eigenvalues -- -0.33448 -0.30871 -0.29238 -0.29232 Alpha virt. eigenvalues -- 0.08705 0.11334 0.13607 0.13633 0.16426 Alpha virt. eigenvalues -- 0.17340 0.17408 0.17463 0.18622 0.18642 Alpha virt. eigenvalues -- 0.18930 0.18989 0.24100 0.24115 0.25531 Alpha virt. eigenvalues -- 0.27892 0.27909 0.29499 0.52087 0.52161 Alpha virt. eigenvalues -- 0.54486 0.54777 0.54781 0.58936 0.58942 Alpha virt. eigenvalues -- 0.64324 0.64328 0.67363 0.72414 0.72419 Alpha virt. eigenvalues -- 0.74994 0.75600 0.83301 0.83313 0.86449 Alpha virt. eigenvalues -- 0.86489 0.86592 0.89140 0.90590 0.90619 Alpha virt. eigenvalues -- 0.92961 0.92968 0.96525 0.97775 0.97876 Alpha virt. eigenvalues -- 1.00594 1.02086 1.16514 1.16517 1.37327 Alpha virt. eigenvalues -- 1.37347 1.40117 1.40133 1.54971 1.57551 Alpha virt. eigenvalues -- 1.69518 1.69550 1.73207 1.73626 1.88717 Alpha virt. eigenvalues -- 1.88754 1.91073 1.91099 1.98697 1.98720 Alpha virt. eigenvalues -- 2.01570 2.02884 2.09174 2.14237 2.14266 Alpha virt. eigenvalues -- 2.27463 2.27470 2.35979 2.35992 2.38953 Alpha virt. eigenvalues -- 2.39004 2.39053 2.39751 2.60948 2.60957 Alpha virt. eigenvalues -- 2.67650 2.70057 2.70069 2.77976 4.12586 Alpha virt. eigenvalues -- 4.25628 4.25655 4.54647 4.54901 4.55127 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.986825 0.385962 -0.042507 -0.013633 -0.042525 0.385826 2 C 0.385962 4.988249 0.385683 -0.042519 -0.013636 -0.042575 3 C -0.042507 0.385683 4.992189 0.385642 -0.042547 -0.013646 4 C -0.013633 -0.042519 0.385642 4.995126 0.385710 -0.042486 5 C -0.042525 -0.013636 -0.042547 0.385710 4.994396 0.385615 6 C 0.385826 -0.042575 -0.013646 -0.042486 0.385615 4.990042 7 H 0.371535 -0.032405 0.004695 0.000122 0.004696 -0.032554 8 H 0.371984 -0.041567 -0.004915 -0.000744 -0.004956 -0.041806 9 H -0.041303 0.371775 -0.041925 -0.004961 -0.000746 -0.004837 10 H -0.032309 0.370873 -0.032850 0.004709 0.000120 0.004699 11 H 0.004715 -0.032613 0.368225 -0.033455 0.004748 0.000112 12 H -0.004671 -0.040994 0.370965 -0.041927 -0.004865 -0.000768 13 H -0.000778 -0.004636 -0.041220 0.370405 -0.041477 -0.004697 14 H 0.000105 0.004747 -0.033271 0.366123 -0.033552 0.004760 15 H 0.004735 0.000107 0.004760 -0.033559 0.366868 -0.032978 16 H -0.004626 -0.000771 -0.004773 -0.041698 0.370607 -0.041031 17 H -0.041123 -0.004747 -0.000759 -0.004929 -0.041973 0.371372 18 H -0.032436 0.004709 0.000117 0.004724 -0.033148 0.369628 7 8 9 10 11 12 1 C 0.371535 0.371984 -0.041303 -0.032309 0.004715 -0.004671 2 C -0.032405 -0.041567 0.371775 0.370873 -0.032613 -0.040994 3 C 0.004695 -0.004915 -0.041925 -0.032850 0.368225 0.370965 4 C 0.000122 -0.000744 -0.004961 0.004709 -0.033455 -0.041927 5 C 0.004696 -0.004956 -0.000746 0.000120 0.004748 -0.004865 6 C -0.032554 -0.041806 -0.004837 0.004699 0.000112 -0.000768 7 H 0.596551 -0.036655 -0.004377 -0.002259 -0.000157 -0.000057 8 H -0.036655 0.616890 0.006137 -0.004380 -0.000055 0.005116 9 H -0.004377 0.006137 0.617678 -0.036983 -0.004409 0.006169 10 H -0.002259 -0.004380 -0.036983 0.600210 -0.002262 -0.004409 11 H -0.000157 -0.000055 -0.004409 -0.002262 0.614589 -0.038156 12 H -0.000057 0.005116 0.006169 -0.004409 -0.038156 0.620984 13 H -0.000033 0.000178 0.005112 -0.000057 -0.004471 0.006233 14 H 0.000011 -0.000033 -0.000055 -0.000161 -0.002276 -0.004475 15 H -0.000159 -0.000055 -0.000033 0.000011 -0.000163 -0.000056 16 H -0.000057 0.005110 0.000177 -0.000033 -0.000056 0.005121 17 H -0.004384 0.006152 0.005115 -0.000056 -0.000033 0.000178 18 H -0.002258 -0.004389 -0.000056 -0.000157 0.000011 -0.000033 13 14 15 16 17 18 1 C -0.000778 0.000105 0.004735 -0.004626 -0.041123 -0.032436 2 C -0.004636 0.004747 0.000107 -0.000771 -0.004747 0.004709 3 C -0.041220 -0.033271 0.004760 -0.004773 -0.000759 0.000117 4 C 0.370405 0.366123 -0.033559 -0.041698 -0.004929 0.004724 5 C -0.041477 -0.033552 0.366868 0.370607 -0.041973 -0.033148 6 C -0.004697 0.004760 -0.032978 -0.041031 0.371372 0.369628 7 H -0.000033 0.000011 -0.000159 -0.000057 -0.004384 -0.002258 8 H 0.000178 -0.000033 -0.000055 0.005110 0.006152 -0.004389 9 H 0.005112 -0.000055 -0.000033 0.000177 0.005115 -0.000056 10 H -0.000057 -0.000161 0.000011 -0.000033 -0.000056 -0.000157 11 H -0.004471 -0.002276 -0.000163 -0.000056 -0.000033 0.000011 12 H 0.006233 -0.004475 -0.000056 0.005121 0.000178 -0.000033 13 H 0.623314 -0.038990 -0.004498 0.006248 0.005121 -0.000057 14 H -0.038990 0.625493 -0.002284 -0.004497 -0.000055 -0.000162 15 H -0.004498 -0.002284 0.621636 -0.038712 -0.004448 -0.002269 16 H 0.006248 -0.004497 -0.038712 0.622441 0.006200 -0.004436 17 H 0.005121 -0.000055 -0.004448 0.006200 0.619313 -0.037548 18 H -0.000057 -0.000162 -0.002269 -0.004436 -0.037548 0.607075 Mulliken atomic charges: 1 1 C -0.255775 2 C -0.255644 3 C -0.253864 4 C -0.252651 5 C -0.253335 6 C -0.254677 7 H 0.137745 8 H 0.127988 9 H 0.127521 10 H 0.135294 11 H 0.125706 12 H 0.125645 13 H 0.124304 14 H 0.118571 15 H 0.121096 16 H 0.124786 17 H 0.126604 18 H 0.130685 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.009958 2 C 0.007171 3 C -0.002512 4 C -0.009777 5 C -0.007452 6 C 0.002612 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 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.116242 2 C 0.117842 3 C 0.120344 4 C 0.122628 5 C 0.122558 6 C 0.118689 7 H -0.054796 8 H -0.053872 9 H -0.054369 10 H -0.057106 11 H -0.066095 12 H -0.056508 13 H -0.058017 14 H -0.072809 15 H -0.070440 16 H -0.057442 17 H -0.055431 18 H -0.061418 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.007574 2 C 0.006367 3 C -0.002259 4 C -0.008198 5 C -0.005325 6 C 0.001840 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 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 595.4784 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3061 Y= 0.0000 Z= 0.0000 Tot= 0.3061 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0220 YY= -40.0235 ZZ= -39.4980 XY= 0.0002 XZ= 0.0017 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1742 YY= -0.1757 ZZ= 0.3498 XY= 0.0002 XZ= 0.0017 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.9502 YYY= -0.0002 ZZZ= -0.0001 XYY= -0.6500 XXY= 0.0000 XXZ= -0.0264 XZZ= -0.2380 YZZ= 0.0001 YYZ= 0.0264 XYZ= -0.0278 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -358.4613 YYYY= -358.3387 ZZZZ= -97.4181 XXXY= -0.0066 XXXZ= 1.6121 YYYX= 0.0124 YYYZ= -1.6959 ZZZX= 0.0031 ZZZY= -0.0027 XXYY= -119.4679 XXZZ= -77.6165 YYZZ= -77.6017 XXYZ= 1.6964 YYXZ= -1.6027 ZZXY= -0.0023 N-N= 2.548423290708D+02 E-N=-1.054348124471D+03 KE= 2.334656764433D+02 Exact polarizability: 63.730 0.001 63.716 0.005 0.001 56.404 Approx polarizability: 81.770 0.001 81.746 0.009 0.002 85.257 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000439387 -0.000061049 0.000965730 2 6 -0.000140113 0.000470641 -0.000926263 3 6 -0.000168205 0.000193493 0.000886245 4 6 0.000045579 0.000043985 -0.000857176 5 6 -0.000239162 -0.000443257 0.000843116 6 6 -0.000187748 -0.000201972 -0.000913512 7 1 0.000817481 0.000181331 0.000029340 8 1 -0.000071884 -0.000032195 0.000344513 9 1 -0.000021126 0.000060723 -0.000363978 10 1 0.000534171 -0.000525828 0.000030900 11 1 -0.000149597 -0.000391745 -0.000179202 12 1 -0.000013466 -0.000055555 0.000443526 13 1 -0.000069166 -0.000027399 -0.000513023 14 1 -0.000071018 0.000016407 0.000236305 15 1 -0.000110242 0.000140977 -0.000226988 16 1 -0.000021343 0.000055791 0.000490439 17 1 0.000073813 -0.000001368 -0.000400298 18 1 0.000231412 0.000577019 0.000110325 ------------------------------------------------------------------- Cartesian Forces: Max 0.000965730 RMS 0.000404824 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 254.8423290708 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 254.8423290708 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) = -235.880598404 A.U. after 8 cycles Convg = 0.3045D-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. 2 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 6.62D-16 Conv= 1.00D-12. Inverted reduced A of dimension 32 with in-core refinement. Isotropic polarizability for W= 0.000000 61.28 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.17679 -10.17593 -10.17436 -10.17266 -10.17108 Alpha occ. eigenvalues -- -10.17018 -0.81939 -0.73155 -0.73148 -0.59942 Alpha occ. eigenvalues -- -0.59940 -0.54265 -0.47087 -0.43552 -0.42782 Alpha occ. eigenvalues -- -0.42744 -0.37075 -0.37072 -0.36386 -0.33472 Alpha occ. eigenvalues -- -0.33448 -0.30871 -0.29238 -0.29232 Alpha virt. eigenvalues -- 0.08705 0.11334 0.13607 0.13633 0.16427 Alpha virt. eigenvalues -- 0.17340 0.17408 0.17463 0.18622 0.18642 Alpha virt. eigenvalues -- 0.18930 0.18989 0.24100 0.24115 0.25531 Alpha virt. eigenvalues -- 0.27892 0.27909 0.29499 0.52087 0.52161 Alpha virt. eigenvalues -- 0.54486 0.54777 0.54781 0.58936 0.58942 Alpha virt. eigenvalues -- 0.64324 0.64328 0.67363 0.72414 0.72419 Alpha virt. eigenvalues -- 0.74994 0.75600 0.83301 0.83313 0.86449 Alpha virt. eigenvalues -- 0.86489 0.86591 0.89140 0.90590 0.90619 Alpha virt. eigenvalues -- 0.92961 0.92968 0.96525 0.97775 0.97876 Alpha virt. eigenvalues -- 1.00594 1.02086 1.16514 1.16517 1.37327 Alpha virt. eigenvalues -- 1.37347 1.40117 1.40133 1.54971 1.57551 Alpha virt. eigenvalues -- 1.69518 1.69550 1.73207 1.73626 1.88717 Alpha virt. eigenvalues -- 1.88754 1.91073 1.91099 1.98697 1.98720 Alpha virt. eigenvalues -- 2.01570 2.02884 2.09174 2.14237 2.14266 Alpha virt. eigenvalues -- 2.27463 2.27470 2.35979 2.35992 2.38952 Alpha virt. eigenvalues -- 2.39004 2.39053 2.39751 2.60948 2.60957 Alpha virt. eigenvalues -- 2.67650 2.70057 2.70069 2.77976 4.12586 Alpha virt. eigenvalues -- 4.25628 4.25655 4.54646 4.54901 4.55128 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.995129 0.385710 -0.042486 -0.013633 -0.042518 0.385640 2 C 0.385710 4.994397 0.385615 -0.042526 -0.013636 -0.042546 3 C -0.042486 0.385615 4.990038 0.385828 -0.042576 -0.013646 4 C -0.013633 -0.042526 0.385828 4.986823 0.385962 -0.042508 5 C -0.042518 -0.013636 -0.042576 0.385962 4.988248 0.385683 6 C 0.385640 -0.042546 -0.013646 -0.042508 0.385683 4.992193 7 H 0.366124 -0.033551 0.004760 0.000105 0.004747 -0.033270 8 H 0.370405 -0.041478 -0.004698 -0.000778 -0.004636 -0.041220 9 H -0.041700 0.370607 -0.041030 -0.004626 -0.000771 -0.004774 10 H -0.033559 0.366867 -0.032978 0.004735 0.000107 0.004760 11 H 0.004724 -0.033148 0.369629 -0.032437 0.004709 0.000117 12 H -0.004930 -0.041973 0.371372 -0.041122 -0.004746 -0.000759 13 H -0.000744 -0.004956 -0.041805 0.371984 -0.041567 -0.004914 14 H 0.000122 0.004696 -0.032555 0.371535 -0.032405 0.004696 15 H 0.004709 0.000120 0.004699 -0.032310 0.370874 -0.032850 16 H -0.004961 -0.000746 -0.004836 -0.041301 0.371776 -0.041926 17 H -0.041928 -0.004866 -0.000768 -0.004671 -0.040994 0.370965 18 H -0.033454 0.004748 0.000112 0.004715 -0.032613 0.368225 7 8 9 10 11 12 1 C 0.366124 0.370405 -0.041700 -0.033559 0.004724 -0.004930 2 C -0.033551 -0.041478 0.370607 0.366867 -0.033148 -0.041973 3 C 0.004760 -0.004698 -0.041030 -0.032978 0.369629 0.371372 4 C 0.000105 -0.000778 -0.004626 0.004735 -0.032437 -0.041122 5 C 0.004747 -0.004636 -0.000771 0.000107 0.004709 -0.004746 6 C -0.033270 -0.041220 -0.004774 0.004760 0.000117 -0.000759 7 H 0.625491 -0.038989 -0.004497 -0.002285 -0.000162 -0.000055 8 H -0.038989 0.623313 0.006248 -0.004497 -0.000057 0.005121 9 H -0.004497 0.006248 0.622444 -0.038712 -0.004436 0.006200 10 H -0.002285 -0.004497 -0.038712 0.621636 -0.002269 -0.004448 11 H -0.000162 -0.000057 -0.004436 -0.002269 0.607076 -0.037549 12 H -0.000055 0.005121 0.006200 -0.004448 -0.037549 0.619314 13 H -0.000033 0.000178 0.005110 -0.000055 -0.004390 0.006152 14 H 0.000011 -0.000033 -0.000057 -0.000159 -0.002258 -0.004385 15 H -0.000161 -0.000057 -0.000033 0.000011 -0.000157 -0.000056 16 H -0.000055 0.005112 0.000177 -0.000033 -0.000056 0.005113 17 H -0.004474 0.006233 0.005122 -0.000056 -0.000033 0.000178 18 H -0.002277 -0.004470 -0.000056 -0.000163 0.000011 -0.000033 13 14 15 16 17 18 1 C -0.000744 0.000122 0.004709 -0.004961 -0.041928 -0.033454 2 C -0.004956 0.004696 0.000120 -0.000746 -0.004866 0.004748 3 C -0.041805 -0.032555 0.004699 -0.004836 -0.000768 0.000112 4 C 0.371984 0.371535 -0.032310 -0.041301 -0.004671 0.004715 5 C -0.041567 -0.032405 0.370874 0.371776 -0.040994 -0.032613 6 C -0.004914 0.004696 -0.032850 -0.041926 0.370965 0.368225 7 H -0.000033 0.000011 -0.000161 -0.000055 -0.004474 -0.002277 8 H 0.000178 -0.000033 -0.000057 0.005112 0.006233 -0.004470 9 H 0.005110 -0.000057 -0.000033 0.000177 0.005122 -0.000056 10 H -0.000055 -0.000159 0.000011 -0.000033 -0.000056 -0.000163 11 H -0.004390 -0.002258 -0.000157 -0.000056 -0.000033 0.000011 12 H 0.006152 -0.004385 -0.000056 0.005113 0.000178 -0.000033 13 H 0.616890 -0.036656 -0.004381 0.006137 0.005115 -0.000055 14 H -0.036656 0.596554 -0.002259 -0.004377 -0.000057 -0.000157 15 H -0.004381 -0.002259 0.600210 -0.036983 -0.004409 -0.002262 16 H 0.006137 -0.004377 -0.036983 0.617675 0.006169 -0.004409 17 H 0.005115 -0.000057 -0.004409 0.006169 0.620984 -0.038155 18 H -0.000055 -0.000157 -0.002262 -0.004409 -0.038155 0.614587 Mulliken atomic charges: 1 1 C -0.252650 2 C -0.253335 3 C -0.254677 4 C -0.255775 5 C -0.255644 6 C -0.253864 7 H 0.118571 8 H 0.124304 9 H 0.124785 10 H 0.121096 11 H 0.130685 12 H 0.126604 13 H 0.127988 14 H 0.137745 15 H 0.135294 16 H 0.127522 17 H 0.125645 18 H 0.125706 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.009776 2 C -0.007453 3 C 0.002613 4 C 0.009958 5 C 0.007172 6 C -0.002513 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 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.122624 2 C 0.122558 3 C 0.118692 4 C 0.116245 5 C 0.117841 6 C 0.120343 7 H -0.072807 8 H -0.058016 9 H -0.057444 10 H -0.070440 11 H -0.061419 12 H -0.055432 13 H -0.053872 14 H -0.054797 15 H -0.057106 16 H -0.054367 17 H -0.056508 18 H -0.066095 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.008199 2 C -0.005326 3 C 0.001841 4 C 0.007576 5 C 0.006368 6 C -0.002260 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 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 595.4784 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3061 Y= 0.0000 Z= 0.0000 Tot= 0.3061 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0220 YY= -40.0235 ZZ= -39.4980 XY= 0.0002 XZ= 0.0017 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1742 YY= -0.1757 ZZ= 0.3498 XY= 0.0002 XZ= 0.0017 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.9500 YYY= 0.0003 ZZZ= 0.0001 XYY= 0.6499 XXY= -0.0001 XXZ= 0.0263 XZZ= 0.2382 YZZ= 0.0000 YYZ= -0.0263 XYZ= 0.0279 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -358.4614 YYYY= -358.3388 ZZZZ= -97.4181 XXXY= -0.0066 XXXZ= 1.6121 YYYX= 0.0124 YYYZ= -1.6959 ZZZX= 0.0031 ZZZY= -0.0027 XXYY= -119.4679 XXZZ= -77.6165 YYZZ= -77.6017 XXYZ= 1.6965 YYXZ= -1.6027 ZZXY= -0.0023 N-N= 2.548423290708D+02 E-N=-1.054348124795D+03 KE= 2.334656764195D+02 Exact polarizability: 63.730 0.001 63.716 0.005 0.001 56.404 Approx polarizability: 81.770 0.001 81.746 0.009 0.002 85.257 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000040518 -0.000047667 0.000857488 2 6 0.000239558 0.000445358 -0.000846376 3 6 0.000183554 0.000205665 0.000914609 4 6 0.000444456 0.000057353 -0.000965444 5 6 0.000140518 -0.000468523 0.000923005 6 6 0.000164005 -0.000189792 -0.000885149 7 1 0.000070720 -0.000016363 -0.000236784 8 1 0.000067968 0.000027354 0.000513501 9 1 0.000022012 -0.000055024 -0.000489141 10 1 0.000109778 -0.000141787 0.000228175 11 1 -0.000231233 -0.000577675 -0.000110270 12 1 -0.000073971 -0.000000046 0.000399620 13 1 0.000070683 0.000032157 -0.000343995 14 1 -0.000817773 -0.000181282 -0.000029858 15 1 -0.000534641 0.000525003 -0.000029695 16 1 0.000021797 -0.000059955 0.000365276 17 1 0.000013313 0.000054137 -0.000444214 18 1 0.000149774 0.000391087 0.000179251 ------------------------------------------------------------------- Cartesian Forces: Max 0.000965444 RMS 0.000404851 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 254.8423290708 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 254.8423290708 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) = -235.880598379 A.U. after 8 cycles Convg = 0.3051D-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. 2 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 4.29D-16 Conv= 1.00D-12. Inverted reduced A of dimension 32 with in-core refinement. Isotropic polarizability for W= 0.000000 61.28 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.17683 -10.17588 -10.17440 -10.17257 -10.17112 Alpha occ. eigenvalues -- -10.17019 -0.81939 -0.73160 -0.73143 -0.59949 Alpha occ. eigenvalues -- -0.59933 -0.54265 -0.47087 -0.43551 -0.42789 Alpha occ. eigenvalues -- -0.42737 -0.37081 -0.37067 -0.36386 -0.33472 Alpha occ. eigenvalues -- -0.33448 -0.30871 -0.29238 -0.29232 Alpha virt. eigenvalues -- 0.08705 0.11334 0.13603 0.13637 0.16426 Alpha virt. eigenvalues -- 0.17345 0.17405 0.17462 0.18620 0.18644 Alpha virt. eigenvalues -- 0.18928 0.18990 0.24106 0.24109 0.25531 Alpha virt. eigenvalues -- 0.27883 0.27918 0.29498 0.52087 0.52161 Alpha virt. eigenvalues -- 0.54486 0.54767 0.54789 0.58933 0.58944 Alpha virt. eigenvalues -- 0.64312 0.64339 0.67363 0.72408 0.72424 Alpha virt. eigenvalues -- 0.74994 0.75600 0.83301 0.83313 0.86445 Alpha virt. eigenvalues -- 0.86495 0.86589 0.89140 0.90578 0.90630 Alpha virt. eigenvalues -- 0.92959 0.92970 0.96525 0.97781 0.97870 Alpha virt. eigenvalues -- 1.00594 1.02086 1.16513 1.16518 1.37326 Alpha virt. eigenvalues -- 1.37347 1.40117 1.40133 1.54971 1.57551 Alpha virt. eigenvalues -- 1.69522 1.69546 1.73207 1.73626 1.88719 Alpha virt. eigenvalues -- 1.88753 1.91072 1.91101 1.98692 1.98725 Alpha virt. eigenvalues -- 2.01570 2.02884 2.09174 2.14238 2.14265 Alpha virt. eigenvalues -- 2.27463 2.27470 2.35974 2.35996 2.38945 Alpha virt. eigenvalues -- 2.39012 2.39053 2.39750 2.60944 2.60961 Alpha virt. eigenvalues -- 2.67650 2.70051 2.70075 2.77976 4.12586 Alpha virt. eigenvalues -- 4.25633 4.25651 4.54645 4.54903 4.55126 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.989834 0.385682 -0.042486 -0.013632 -0.042538 0.385830 2 C 0.385682 4.994341 0.385637 -0.042509 -0.013636 -0.042564 3 C -0.042486 0.385637 4.995282 0.385643 -0.042555 -0.013647 4 C -0.013632 -0.042509 0.385643 4.992136 0.385754 -0.042508 5 C -0.042538 -0.013636 -0.042555 0.385754 4.988304 0.385892 6 C 0.385830 -0.042564 -0.013647 -0.042508 0.385892 4.986931 7 H 0.369702 -0.033229 0.004733 0.000116 0.004703 -0.032403 8 H 0.371409 -0.042011 -0.004939 -0.000756 -0.004745 -0.041114 9 H -0.041048 0.370616 -0.041687 -0.004768 -0.000771 -0.004636 10 H -0.032975 0.366906 -0.033550 0.004753 0.000107 0.004741 11 H 0.004751 -0.033453 0.366083 -0.033307 0.004753 0.000106 12 H -0.004688 -0.041431 0.370380 -0.041241 -0.004641 -0.000781 13 H -0.000766 -0.004857 -0.041909 0.370972 -0.041028 -0.004677 14 H 0.000111 0.004743 -0.033435 0.368199 -0.032717 0.004725 15 H 0.004693 0.000120 0.004717 -0.032871 0.370840 -0.032301 16 H -0.004825 -0.000746 -0.004969 -0.041950 0.371766 -0.041272 17 H -0.041811 -0.004961 -0.000746 -0.004909 -0.041541 0.371966 18 H -0.032572 0.004701 0.000123 0.004687 -0.032318 0.371522 7 8 9 10 11 12 1 C 0.369702 0.371409 -0.041048 -0.032975 0.004751 -0.004688 2 C -0.033229 -0.042011 0.370616 0.366906 -0.033453 -0.041431 3 C 0.004733 -0.004939 -0.041687 -0.033550 0.366083 0.370380 4 C 0.000116 -0.000756 -0.004768 0.004753 -0.033307 -0.041241 5 C 0.004703 -0.004745 -0.000771 0.000107 0.004753 -0.004641 6 C -0.032403 -0.041114 -0.004636 0.004741 0.000106 -0.000781 7 H 0.606831 -0.037493 -0.004450 -0.002275 -0.000162 -0.000057 8 H -0.037493 0.619209 0.006207 -0.004456 -0.000055 0.005121 9 H -0.004450 0.006207 0.622401 -0.038696 -0.004481 0.006239 10 H -0.002275 -0.004456 -0.038696 0.621439 -0.002278 -0.004487 11 H -0.000162 -0.000055 -0.004481 -0.002278 0.625550 -0.039030 12 H -0.000057 0.005121 0.006239 -0.004487 -0.039030 0.623377 13 H -0.000033 0.000178 0.005114 -0.000056 -0.004475 0.006234 14 H 0.000011 -0.000033 -0.000057 -0.000163 -0.002277 -0.004473 15 H -0.000156 -0.000056 -0.000033 0.000011 -0.000161 -0.000057 16 H -0.000056 0.005107 0.000177 -0.000033 -0.000055 0.005119 17 H -0.004390 0.006152 0.005118 -0.000055 -0.000033 0.000178 18 H -0.002258 -0.004383 -0.000057 -0.000159 0.000011 -0.000033 13 14 15 16 17 18 1 C -0.000766 0.000111 0.004693 -0.004825 -0.041811 -0.032572 2 C -0.004857 0.004743 0.000120 -0.000746 -0.004961 0.004701 3 C -0.041909 -0.033435 0.004717 -0.004969 -0.000746 0.000123 4 C 0.370972 0.368199 -0.032871 -0.041950 -0.004909 0.004687 5 C -0.041028 -0.032717 0.370840 0.371766 -0.041541 -0.032318 6 C -0.004677 0.004725 -0.032301 -0.041272 0.371966 0.371522 7 H -0.000033 0.000011 -0.000156 -0.000056 -0.004390 -0.002258 8 H 0.000178 -0.000033 -0.000056 0.005107 0.006152 -0.004383 9 H 0.005114 -0.000057 -0.000033 0.000177 0.005118 -0.000057 10 H -0.000056 -0.000163 0.000011 -0.000033 -0.000055 -0.000159 11 H -0.004475 -0.002277 -0.000161 -0.000055 -0.000033 0.000011 12 H 0.006234 -0.004473 -0.000057 0.005119 0.000178 -0.000033 13 H 0.620990 -0.038141 -0.004420 0.006178 0.005115 -0.000057 14 H -0.038141 0.614866 -0.002268 -0.004426 -0.000055 -0.000157 15 H -0.004420 -0.002268 0.600399 -0.036998 -0.004371 -0.002253 16 H 0.006178 -0.004426 -0.036998 0.617718 0.006129 -0.004362 17 H 0.005115 -0.000055 -0.004371 0.006129 0.616925 -0.036684 18 H -0.000057 -0.000157 -0.002253 -0.004362 -0.036684 0.596467 Mulliken atomic charges: 1 1 C -0.254670 2 C -0.253350 3 C -0.252676 4 C -0.253808 5 C -0.255630 6 C -0.255811 7 H 0.130867 8 H 0.126658 9 H 0.124811 10 H 0.121225 11 H 0.118512 12 H 0.124272 13 H 0.125637 14 H 0.125545 15 H 0.135166 16 H 0.127497 17 H 0.127973 18 H 0.137781 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.002855 2 C -0.007314 3 C -0.009892 4 C -0.002626 5 C 0.007034 6 C 0.009943 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 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.118486 2 C 0.122527 3 C 0.122777 4 C 0.120270 5 C 0.117870 6 C 0.116373 7 H -0.061246 8 H -0.055367 9 H -0.057417 10 H -0.070320 11 H -0.072864 12 H -0.058054 13 H -0.056517 14 H -0.066246 15 H -0.057223 16 H -0.054394 17 H -0.053890 18 H -0.054764 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.001873 2 C -0.005210 3 C -0.008142 4 C -0.002493 5 C 0.006253 6 C 0.007718 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 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 595.4784 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.3060 Z= 0.0000 Tot= 0.3060 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0200 YY= -40.0255 ZZ= -39.4980 XY= 0.0002 XZ= 0.0020 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1721 YY= -0.1777 ZZ= 0.3498 XY= 0.0002 XZ= 0.0020 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -1.9497 ZZZ= 0.0001 XYY= -0.0002 XXY= -0.6500 XXZ= -0.0279 XZZ= 0.0002 YZZ= -0.2380 YYZ= 0.0278 XYZ= 0.0264 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -358.4346 YYYY= -358.3659 ZZZZ= -97.4181 XXXY= -0.0027 XXXZ= 1.6144 YYYX= 0.0085 YYYZ= -1.6934 ZZZX= 0.0035 ZZZY= -0.0023 XXYY= -119.4677 XXZZ= -77.6151 YYZZ= -77.6032 XXYZ= 1.6973 YYXZ= -1.6019 ZZXY= -0.0023 N-N= 2.548423290708D+02 E-N=-1.054348124381D+03 KE= 2.334656764045D+02 Exact polarizability: 63.725 0.001 63.721 0.004 0.000 56.404 Approx polarizability: 81.762 0.001 81.755 0.008 0.000 85.257 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000257986 -0.000237126 0.000924818 2 6 0.000067167 0.000274254 -0.000847255 3 6 -0.000005524 -0.000012390 0.000848139 4 6 0.000250181 -0.000117756 -0.000894300 5 6 -0.000041877 -0.000650565 0.000922043 6 6 -0.000011420 -0.000383765 -0.000955483 7 1 0.000559263 0.000127359 -0.000064887 8 1 -0.000028371 0.000027612 0.000405304 9 1 0.000058366 -0.000016704 -0.000488018 10 1 0.000135012 -0.000123881 0.000226366 11 1 -0.000096619 -0.000091488 -0.000280269 12 1 -0.000070652 -0.000095444 0.000506630 13 1 -0.000032203 0.000030627 -0.000451861 14 1 -0.000361511 -0.000039085 0.000138480 15 1 -0.000519610 0.000533456 -0.000031427 16 1 0.000058000 -0.000021578 0.000366375 17 1 0.000014924 -0.000047978 -0.000337578 18 1 0.000282862 0.000844451 0.000012923 ------------------------------------------------------------------- Cartesian Forces: Max 0.000955483 RMS 0.000405073 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 254.8423290708 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 254.8423290708 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) = -235.880598384 A.U. after 8 cycles Convg = 0.3050D-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. 2 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 3.42D-16 Conv= 1.00D-12. Inverted reduced A of dimension 32 with in-core refinement. Isotropic polarizability for W= 0.000000 61.28 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.17683 -10.17588 -10.17440 -10.17257 -10.17112 Alpha occ. eigenvalues -- -10.17019 -0.81939 -0.73160 -0.73143 -0.59949 Alpha occ. eigenvalues -- -0.59933 -0.54265 -0.47087 -0.43551 -0.42789 Alpha occ. eigenvalues -- -0.42737 -0.37081 -0.37067 -0.36386 -0.33472 Alpha occ. eigenvalues -- -0.33448 -0.30871 -0.29238 -0.29232 Alpha virt. eigenvalues -- 0.08705 0.11334 0.13603 0.13637 0.16426 Alpha virt. eigenvalues -- 0.17345 0.17405 0.17462 0.18620 0.18644 Alpha virt. eigenvalues -- 0.18928 0.18990 0.24106 0.24109 0.25531 Alpha virt. eigenvalues -- 0.27883 0.27918 0.29499 0.52087 0.52161 Alpha virt. eigenvalues -- 0.54486 0.54767 0.54789 0.58933 0.58944 Alpha virt. eigenvalues -- 0.64312 0.64339 0.67363 0.72408 0.72424 Alpha virt. eigenvalues -- 0.74994 0.75600 0.83301 0.83313 0.86445 Alpha virt. eigenvalues -- 0.86495 0.86589 0.89140 0.90578 0.90630 Alpha virt. eigenvalues -- 0.92959 0.92970 0.96525 0.97781 0.97870 Alpha virt. eigenvalues -- 1.00594 1.02086 1.16513 1.16518 1.37326 Alpha virt. eigenvalues -- 1.37347 1.40117 1.40133 1.54971 1.57551 Alpha virt. eigenvalues -- 1.69522 1.69546 1.73207 1.73626 1.88719 Alpha virt. eigenvalues -- 1.88753 1.91072 1.91101 1.98692 1.98725 Alpha virt. eigenvalues -- 2.01570 2.02884 2.09174 2.14238 2.14265 Alpha virt. eigenvalues -- 2.27463 2.27470 2.35974 2.35996 2.38945 Alpha virt. eigenvalues -- 2.39012 2.39052 2.39750 2.60944 2.60961 Alpha virt. eigenvalues -- 2.67650 2.70051 2.70075 2.77976 4.12586 Alpha virt. eigenvalues -- 4.25633 4.25651 4.54645 4.54903 4.55126 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.992138 0.385754 -0.042507 -0.013632 -0.042508 0.385641 2 C 0.385754 4.988305 0.385892 -0.042539 -0.013636 -0.042555 3 C -0.042507 0.385892 4.986926 0.385832 -0.042564 -0.013647 4 C -0.013632 -0.042539 0.385832 4.989831 0.385682 -0.042486 5 C -0.042508 -0.013636 -0.042564 0.385682 4.994340 0.385637 6 C 0.385641 -0.042555 -0.013647 -0.042486 0.385637 4.995287 7 H 0.368200 -0.032716 0.004725 0.000111 0.004743 -0.033434 8 H 0.370971 -0.041029 -0.004677 -0.000766 -0.004857 -0.041910 9 H -0.041951 0.371765 -0.041272 -0.004825 -0.000746 -0.004970 10 H -0.032870 0.370840 -0.032301 0.004693 0.000120 0.004717 11 H 0.004687 -0.032318 0.371523 -0.032572 0.004701 0.000123 12 H -0.004909 -0.041541 0.371966 -0.041810 -0.004960 -0.000746 13 H -0.000756 -0.004744 -0.041113 0.371409 -0.042011 -0.004939 14 H 0.000116 0.004703 -0.032404 0.369701 -0.033230 0.004733 15 H 0.004753 0.000107 0.004741 -0.032976 0.366906 -0.033550 16 H -0.004768 -0.000771 -0.004634 -0.041046 0.370617 -0.041687 17 H -0.041242 -0.004642 -0.000781 -0.004688 -0.041431 0.370380 18 H -0.033307 0.004753 0.000106 0.004751 -0.033453 0.366083 7 8 9 10 11 12 1 C 0.368200 0.370971 -0.041951 -0.032870 0.004687 -0.004909 2 C -0.032716 -0.041029 0.371765 0.370840 -0.032318 -0.041541 3 C 0.004725 -0.004677 -0.041272 -0.032301 0.371523 0.371966 4 C 0.000111 -0.000766 -0.004825 0.004693 -0.032572 -0.041810 5 C 0.004743 -0.004857 -0.000746 0.000120 0.004701 -0.004960 6 C -0.033434 -0.041910 -0.004970 0.004717 0.000123 -0.000746 7 H 0.614864 -0.038141 -0.004425 -0.002269 -0.000157 -0.000055 8 H -0.038141 0.620990 0.006179 -0.004419 -0.000057 0.005116 9 H -0.004425 0.006179 0.617721 -0.036998 -0.004362 0.006129 10 H -0.002269 -0.004419 -0.036998 0.600399 -0.002253 -0.004371 11 H -0.000157 -0.000057 -0.004362 -0.002253 0.596469 -0.036685 12 H -0.000055 0.005116 0.006129 -0.004371 -0.036685 0.616925 13 H -0.000033 0.000178 0.005106 -0.000056 -0.004384 0.006152 14 H 0.000011 -0.000033 -0.000056 -0.000156 -0.002258 -0.004391 15 H -0.000163 -0.000056 -0.000033 0.000011 -0.000159 -0.000055 16 H -0.000056 0.005114 0.000177 -0.000033 -0.000057 0.005117 17 H -0.004472 0.006234 0.005120 -0.000057 -0.000033 0.000178 18 H -0.002277 -0.004474 -0.000055 -0.000161 0.000011 -0.000033 13 14 15 16 17 18 1 C -0.000756 0.000116 0.004753 -0.004768 -0.041242 -0.033307 2 C -0.004744 0.004703 0.000107 -0.000771 -0.004642 0.004753 3 C -0.041113 -0.032404 0.004741 -0.004634 -0.000781 0.000106 4 C 0.371409 0.369701 -0.032976 -0.041046 -0.004688 0.004751 5 C -0.042011 -0.033230 0.366906 0.370617 -0.041431 -0.033453 6 C -0.004939 0.004733 -0.033550 -0.041687 0.370380 0.366083 7 H -0.000033 0.000011 -0.000163 -0.000056 -0.004472 -0.002277 8 H 0.000178 -0.000033 -0.000056 0.005114 0.006234 -0.004474 9 H 0.005106 -0.000056 -0.000033 0.000177 0.005120 -0.000055 10 H -0.000056 -0.000156 0.000011 -0.000033 -0.000057 -0.000161 11 H -0.004384 -0.002258 -0.000159 -0.000057 -0.000033 0.000011 12 H 0.006152 -0.004391 -0.000055 0.005117 0.000178 -0.000033 13 H 0.619209 -0.037494 -0.004457 0.006207 0.005121 -0.000055 14 H -0.037494 0.606834 -0.002275 -0.004451 -0.000057 -0.000162 15 H -0.004457 -0.002275 0.621439 -0.038696 -0.004487 -0.002278 16 H 0.006207 -0.004451 -0.038696 0.622398 0.006239 -0.004481 17 H 0.005121 -0.000057 -0.004487 0.006239 0.623376 -0.039029 18 H -0.000055 -0.000162 -0.002278 -0.004481 -0.039029 0.625549 Mulliken atomic charges: 1 1 C -0.253808 2 C -0.255630 3 C -0.255811 4 C -0.254671 5 C -0.253350 6 C -0.252677 7 H 0.125545 8 H 0.125637 9 H 0.127495 10 H 0.135166 11 H 0.137781 12 H 0.127974 13 H 0.126659 14 H 0.130867 15 H 0.121226 16 H 0.124812 17 H 0.124272 18 H 0.118511 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.002625 2 C 0.007032 3 C 0.009944 4 C 0.002855 5 C -0.007313 6 C -0.009893 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 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.120267 2 C 0.117871 3 C 0.116374 4 C 0.118491 5 C 0.122526 6 C 0.122774 7 H -0.066245 8 H -0.056516 9 H -0.054395 10 H -0.057223 11 H -0.054765 12 H -0.053891 13 H -0.055368 14 H -0.061247 15 H -0.070320 16 H -0.057416 17 H -0.058053 18 H -0.072864 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.002494 2 C 0.006252 3 C 0.007718 4 C 0.001875 5 C -0.005209 6 C -0.008142 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 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 595.4784 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.3060 Z= 0.0000 Tot= 0.3060 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0200 YY= -40.0255 ZZ= -39.4980 XY= 0.0002 XZ= 0.0020 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1721 YY= -0.1777 ZZ= 0.3498 XY= 0.0002 XZ= 0.0020 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0002 YYY= 1.9498 ZZZ= 0.0000 XYY= 0.0001 XXY= 0.6499 XXZ= 0.0278 XZZ= 0.0000 YZZ= 0.2380 YYZ= -0.0277 XYZ= -0.0263 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -358.4346 YYYY= -358.3659 ZZZZ= -97.4181 XXXY= -0.0027 XXXZ= 1.6145 YYYX= 0.0085 YYYZ= -1.6934 ZZZX= 0.0035 ZZZY= -0.0023 XXYY= -119.4677 XXZZ= -77.6151 YYZZ= -77.6032 XXYZ= 1.6973 YYXZ= -1.6019 ZZXY= -0.0023 N-N= 2.548423290708D+02 E-N=-1.054348124688D+03 KE= 2.334656763575D+02 Exact polarizability: 63.725 0.001 63.721 0.004 0.000 56.404 Approx polarizability: 81.762 0.001 81.755 0.007 0.000 85.257 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000245107 0.000114054 0.000894599 2 6 0.000042277 0.000652687 -0.000925294 3 6 0.000007222 0.000387458 0.000956591 4 6 0.000263044 0.000233449 -0.000924518 5 6 -0.000066765 -0.000272158 0.000843989 6 6 0.000001328 0.000016093 -0.000847054 7 1 0.000361213 0.000039132 -0.000138974 8 1 0.000031001 -0.000030664 0.000452359 9 1 -0.000057331 0.000022348 -0.000365094 10 1 0.000519144 -0.000534289 0.000032632 11 1 -0.000282680 -0.000845104 -0.000012855 12 1 -0.000015078 0.000046560 0.000336874 13 1 0.000027174 -0.000027659 -0.000404806 14 1 -0.000559555 -0.000127313 0.000064383 15 1 -0.000135480 0.000123080 -0.000225179 16 1 -0.000057695 0.000017469 0.000489334 17 1 0.000070496 0.000094031 -0.000507291 18 1 0.000096792 0.000090826 0.000280305 ------------------------------------------------------------------- Cartesian Forces: Max 0.000956591 RMS 0.000405157 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 254.8423290708 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 254.8423290708 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) = -235.880585326 A.U. after 8 cycles Convg = 0.2610D-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. Inv2: IOpt= 1 Iter= 1 AM= 5.29D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 61.28 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.17403 -10.17401 -10.17399 -10.17301 -10.17300 Alpha occ. eigenvalues -- -10.17296 -0.81933 -0.73158 -0.73146 -0.59943 Alpha occ. eigenvalues -- -0.59935 -0.54270 -0.47080 -0.43507 -0.42786 Alpha occ. eigenvalues -- -0.42779 -0.37077 -0.37070 -0.36384 -0.33452 Alpha occ. eigenvalues -- -0.33448 -0.30895 -0.29245 -0.29239 Alpha virt. eigenvalues -- 0.08721 0.11359 0.13611 0.13615 0.16514 Alpha virt. eigenvalues -- 0.17360 0.17366 0.17514 0.18565 0.18571 Alpha virt. eigenvalues -- 0.18966 0.18968 0.24098 0.24104 0.25525 Alpha virt. eigenvalues -- 0.27904 0.27914 0.29474 0.52099 0.52164 Alpha virt. eigenvalues -- 0.54491 0.54774 0.54787 0.58928 0.58936 Alpha virt. eigenvalues -- 0.64327 0.64340 0.67349 0.72415 0.72423 Alpha virt. eigenvalues -- 0.74990 0.75588 0.83309 0.83321 0.86486 Alpha virt. eigenvalues -- 0.86493 0.86556 0.89178 0.90564 0.90580 Alpha virt. eigenvalues -- 0.92977 0.92986 0.96614 0.97766 0.97772 Alpha virt. eigenvalues -- 1.00592 1.02081 1.16512 1.16516 1.37327 Alpha virt. eigenvalues -- 1.37347 1.40118 1.40134 1.54973 1.57550 Alpha virt. eigenvalues -- 1.69519 1.69548 1.73207 1.73626 1.88718 Alpha virt. eigenvalues -- 1.88754 1.91075 1.91102 1.98696 1.98724 Alpha virt. eigenvalues -- 2.01571 2.02877 2.09172 2.14237 2.14266 Alpha virt. eigenvalues -- 2.27464 2.27471 2.35983 2.35998 2.38998 Alpha virt. eigenvalues -- 2.39012 2.39042 2.39693 2.60948 2.60961 Alpha virt. eigenvalues -- 2.67646 2.70055 2.70073 2.77970 4.12591 Alpha virt. eigenvalues -- 4.25629 4.25651 4.54871 4.54899 4.54903 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.992598 0.385851 -0.042751 -0.013630 -0.042777 0.385806 2 C 0.385851 4.989450 0.385780 -0.042265 -0.013634 -0.042302 3 C -0.042751 0.385780 4.992722 0.385811 -0.042815 -0.013644 4 C -0.013630 -0.042265 0.385811 4.989105 0.385850 -0.042239 5 C -0.042777 -0.013634 -0.042815 0.385850 4.992938 0.385780 6 C 0.385806 -0.042302 -0.013644 -0.042239 0.385780 4.989243 7 H 0.369834 -0.032596 0.004724 0.000103 0.004718 -0.032535 8 H 0.368415 -0.042098 -0.004953 -0.000763 -0.004945 -0.042089 9 H -0.040925 0.373770 -0.040903 -0.004654 -0.000755 -0.004663 10 H -0.033312 0.368071 -0.033303 0.004727 0.000125 0.004734 11 H 0.004715 -0.032503 0.369810 -0.032563 0.004724 0.000103 12 H -0.004946 -0.042061 0.368393 -0.042102 -0.004949 -0.000766 13 H -0.000758 -0.004657 -0.040936 0.373771 -0.040945 -0.004666 14 H 0.000125 0.004727 -0.033300 0.368091 -0.033359 0.004733 15 H 0.004718 0.000103 0.004725 -0.032549 0.369818 -0.032540 16 H -0.004941 -0.000761 -0.004949 -0.042076 0.368414 -0.042056 17 H -0.040950 -0.004663 -0.000760 -0.004658 -0.040909 0.373750 18 H -0.033326 0.004732 0.000126 0.004724 -0.033266 0.368065 7 8 9 10 11 12 1 C 0.369834 0.368415 -0.040925 -0.033312 0.004715 -0.004946 2 C -0.032596 -0.042098 0.373770 0.368071 -0.032503 -0.042061 3 C 0.004724 -0.004953 -0.040903 -0.033303 0.369810 0.368393 4 C 0.000103 -0.000763 -0.004654 0.004727 -0.032563 -0.042102 5 C 0.004718 -0.004945 -0.000755 0.000125 0.004724 -0.004949 6 C -0.032535 -0.042089 -0.004663 0.004734 0.000103 -0.000766 7 H 0.606969 -0.038516 -0.004399 -0.002272 -0.000157 -0.000060 8 H -0.038516 0.633630 0.006192 -0.004476 -0.000060 0.005298 9 H -0.004399 0.006192 0.606805 -0.037141 -0.004384 0.006183 10 H -0.002272 -0.004476 -0.037141 0.614688 -0.002266 -0.004466 11 H -0.000157 -0.000060 -0.004384 -0.002266 0.606958 -0.038552 12 H -0.000060 0.005298 0.006183 -0.004466 -0.038552 0.633680 13 H -0.000032 0.000178 0.004935 -0.000052 -0.004392 0.006191 14 H 0.000011 -0.000034 -0.000053 -0.000162 -0.002267 -0.004468 15 H -0.000157 -0.000060 -0.000032 0.000011 -0.000158 -0.000060 16 H -0.000060 0.005290 0.000177 -0.000034 -0.000060 0.005297 17 H -0.004392 0.006191 0.004943 -0.000053 -0.000032 0.000178 18 H -0.002268 -0.004466 -0.000052 -0.000162 0.000011 -0.000034 13 14 15 16 17 18 1 C -0.000758 0.000125 0.004718 -0.004941 -0.040950 -0.033326 2 C -0.004657 0.004727 0.000103 -0.000761 -0.004663 0.004732 3 C -0.040936 -0.033300 0.004725 -0.004949 -0.000760 0.000126 4 C 0.373771 0.368091 -0.032549 -0.042076 -0.004658 0.004724 5 C -0.040945 -0.033359 0.369818 0.368414 -0.040909 -0.033266 6 C -0.004666 0.004733 -0.032540 -0.042056 0.373750 0.368065 7 H -0.000032 0.000011 -0.000157 -0.000060 -0.004392 -0.002268 8 H 0.000178 -0.000034 -0.000060 0.005290 0.006191 -0.004466 9 H 0.004935 -0.000053 -0.000032 0.000177 0.004943 -0.000052 10 H -0.000052 -0.000162 0.000011 -0.000034 -0.000053 -0.000162 11 H -0.004392 -0.002267 -0.000158 -0.000060 -0.000032 0.000011 12 H 0.006191 -0.004468 -0.000060 0.005297 0.000178 -0.000034 13 H 0.606845 -0.037114 -0.004401 0.006191 0.004942 -0.000052 14 H -0.037114 0.614700 -0.002272 -0.004475 -0.000052 -0.000162 15 H -0.004401 -0.002272 0.606952 -0.038543 -0.004391 -0.002266 16 H 0.006191 -0.004475 -0.038543 0.633588 0.006183 -0.004459 17 H 0.004942 -0.000052 -0.004391 0.006183 0.606893 -0.037148 18 H -0.000052 -0.000162 -0.002266 -0.004459 -0.037148 0.614680 Mulliken atomic charges: 1 1 C -0.253747 2 C -0.254945 3 C -0.253776 4 C -0.254682 5 C -0.254011 6 C -0.254715 7 H 0.131086 8 H 0.117266 9 H 0.134958 10 H 0.125343 11 H 0.131073 12 H 0.117243 13 H 0.134951 14 H 0.125331 15 H 0.131101 16 H 0.117272 17 H 0.134928 18 H 0.125322 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.005396 2 C 0.005357 3 C -0.005460 4 C 0.005601 5 C -0.005637 6 C 0.005535 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 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.121716 2 C 0.117894 3 C 0.121858 4 C 0.117103 5 C 0.122509 6 C 0.117239 7 H -0.061949 8 H -0.062926 9 H -0.048986 10 H -0.065539 11 H -0.061962 12 H -0.062955 13 H -0.049025 14 H -0.065540 15 H -0.061946 16 H -0.062890 17 H -0.049052 18 H -0.065549 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.003160 2 C 0.003369 3 C -0.003060 4 C 0.002538 5 C -0.002327 6 C 0.002638 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 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 595.4778 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.2709 Tot= 0.2709 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0195 YY= -40.0231 ZZ= -39.5000 XY= 0.0002 XZ= 0.0019 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1720 YY= -0.1755 ZZ= 0.3475 XY= 0.0002 XZ= 0.0019 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0340 YYY= 0.0357 ZZZ= -0.8828 XYY= 0.0338 XXY= -0.0358 XXZ= -0.4857 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.4854 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -358.4307 YYYY= -358.3350 ZZZZ= -97.4312 XXXY= -0.0047 XXXZ= 1.6146 YYYX= 0.0105 YYYZ= -1.6960 ZZZX= 0.0033 ZZZY= -0.0025 XXYY= -119.4620 XXZZ= -77.6184 YYZZ= -77.6051 XXYZ= 1.6983 YYXZ= -1.6036 ZZXY= -0.0023 N-N= 2.548423290708D+02 E-N=-1.054348077195D+03 KE= 2.334656443729D+02 Exact polarizability: 63.724 0.001 63.715 0.004 0.001 56.406 Approx polarizability: 81.759 0.001 81.744 0.008 0.001 85.262 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000289391 -0.000069975 0.000594105 2 6 0.000081271 0.000432183 -0.001173994 3 6 0.000015379 0.000237420 0.000584868 4 6 0.000211542 0.000043450 -0.001197508 5 6 -0.000019557 -0.000490350 0.000565929 6 6 0.000001525 -0.000150377 -0.001187406 7 1 0.000549339 0.000109892 -0.000157564 8 1 0.000012980 0.000001865 0.000799074 9 1 -0.000009662 0.000012835 -0.000080702 10 1 0.000265050 -0.000273033 0.000072324 11 1 -0.000215246 -0.000574194 -0.000200457 12 1 -0.000046673 -0.000039612 0.000791938 13 1 0.000013166 0.000005982 -0.000082661 14 1 -0.000372260 -0.000060497 0.000045049 15 1 -0.000397047 0.000401393 -0.000182954 16 1 -0.000009383 0.000007359 0.000798090 17 1 0.000039554 0.000010422 -0.000076460 18 1 0.000169413 0.000395235 0.000088330 ------------------------------------------------------------------- Cartesian Forces: Max 0.001197508 RMS 0.000417408 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 254.8423290708 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 254.8423290708 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) = -235.880585324 A.U. after 8 cycles Convg = 0.2609D-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. Inv2: IOpt= 1 Iter= 1 AM= 5.47D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 61.28 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.17403 -10.17401 -10.17399 -10.17301 -10.17300 Alpha occ. eigenvalues -- -10.17296 -0.81933 -0.73158 -0.73146 -0.59943 Alpha occ. eigenvalues -- -0.59935 -0.54270 -0.47080 -0.43507 -0.42786 Alpha occ. eigenvalues -- -0.42779 -0.37077 -0.37070 -0.36384 -0.33452 Alpha occ. eigenvalues -- -0.33448 -0.30895 -0.29245 -0.29239 Alpha virt. eigenvalues -- 0.08721 0.11359 0.13611 0.13615 0.16514 Alpha virt. eigenvalues -- 0.17360 0.17366 0.17514 0.18565 0.18571 Alpha virt. eigenvalues -- 0.18966 0.18968 0.24098 0.24104 0.25525 Alpha virt. eigenvalues -- 0.27904 0.27914 0.29474 0.52099 0.52164 Alpha virt. eigenvalues -- 0.54491 0.54774 0.54787 0.58928 0.58936 Alpha virt. eigenvalues -- 0.64327 0.64340 0.67349 0.72415 0.72423 Alpha virt. eigenvalues -- 0.74990 0.75588 0.83309 0.83321 0.86486 Alpha virt. eigenvalues -- 0.86493 0.86556 0.89178 0.90564 0.90580 Alpha virt. eigenvalues -- 0.92977 0.92986 0.96614 0.97766 0.97772 Alpha virt. eigenvalues -- 1.00592 1.02081 1.16512 1.16516 1.37327 Alpha virt. eigenvalues -- 1.37347 1.40118 1.40134 1.54973 1.57550 Alpha virt. eigenvalues -- 1.69519 1.69548 1.73207 1.73626 1.88718 Alpha virt. eigenvalues -- 1.88754 1.91075 1.91102 1.98696 1.98724 Alpha virt. eigenvalues -- 2.01571 2.02877 2.09172 2.14237 2.14266 Alpha virt. eigenvalues -- 2.27464 2.27471 2.35983 2.35998 2.38998 Alpha virt. eigenvalues -- 2.39012 2.39042 2.39693 2.60948 2.60961 Alpha virt. eigenvalues -- 2.67646 2.70055 2.70073 2.77970 4.12591 Alpha virt. eigenvalues -- 4.25629 4.25651 4.54871 4.54899 4.54903 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.989108 0.385850 -0.042238 -0.013630 -0.042264 0.385809 2 C 0.385850 4.992939 0.385780 -0.042778 -0.013634 -0.042815 3 C -0.042238 0.385780 4.989239 0.385808 -0.042302 -0.013644 4 C -0.013630 -0.042778 0.385808 4.992596 0.385851 -0.042752 5 C -0.042264 -0.013634 -0.042302 0.385851 4.989449 0.385780 6 C 0.385809 -0.042815 -0.013644 -0.042752 0.385780 4.992726 7 H 0.368091 -0.033359 0.004733 0.000125 0.004727 -0.033299 8 H 0.373771 -0.040946 -0.004666 -0.000758 -0.004658 -0.040937 9 H -0.042077 0.368414 -0.042055 -0.004941 -0.000761 -0.004950 10 H -0.032548 0.369817 -0.032540 0.004718 0.000103 0.004725 11 H 0.004724 -0.033266 0.368066 -0.033326 0.004732 0.000126 12 H -0.004659 -0.040909 0.373751 -0.040949 -0.004662 -0.000760 13 H -0.000763 -0.004944 -0.042089 0.368415 -0.042098 -0.004953 14 H 0.000103 0.004718 -0.032536 0.369834 -0.032596 0.004724 15 H 0.004727 0.000125 0.004734 -0.033313 0.368072 -0.033303 16 H -0.004654 -0.000755 -0.004662 -0.040923 0.373770 -0.040903 17 H -0.042103 -0.004950 -0.000766 -0.004945 -0.042062 0.368392 18 H -0.032563 0.004724 0.000103 0.004715 -0.032503 0.369809 7 8 9 10 11 12 1 C 0.368091 0.373771 -0.042077 -0.032548 0.004724 -0.004659 2 C -0.033359 -0.040946 0.368414 0.369817 -0.033266 -0.040909 3 C 0.004733 -0.004666 -0.042055 -0.032540 0.368066 0.373751 4 C 0.000125 -0.000758 -0.004941 0.004718 -0.033326 -0.040949 5 C 0.004727 -0.004658 -0.000761 0.000103 0.004732 -0.004662 6 C -0.033299 -0.040937 -0.004950 0.004725 0.000126 -0.000760 7 H 0.614697 -0.037113 -0.004475 -0.002272 -0.000162 -0.000052 8 H -0.037113 0.606845 0.006192 -0.004400 -0.000052 0.004943 9 H -0.004475 0.006192 0.633591 -0.038544 -0.004459 0.006183 10 H -0.002272 -0.004400 -0.038544 0.606952 -0.002266 -0.004391 11 H -0.000162 -0.000052 -0.004459 -0.002266 0.614682 -0.037149 12 H -0.000052 0.004943 0.006183 -0.004391 -0.037149 0.606893 13 H -0.000034 0.000178 0.005290 -0.000060 -0.004467 0.006191 14 H 0.000011 -0.000032 -0.000060 -0.000157 -0.002267 -0.004393 15 H -0.000162 -0.000052 -0.000034 0.000011 -0.000162 -0.000053 16 H -0.000053 0.004935 0.000177 -0.000032 -0.000052 0.004942 17 H -0.004468 0.006191 0.005298 -0.000060 -0.000034 0.000178 18 H -0.002268 -0.004391 -0.000060 -0.000158 0.000011 -0.000032 13 14 15 16 17 18 1 C -0.000763 0.000103 0.004727 -0.004654 -0.042103 -0.032563 2 C -0.004944 0.004718 0.000125 -0.000755 -0.004950 0.004724 3 C -0.042089 -0.032536 0.004734 -0.004662 -0.000766 0.000103 4 C 0.368415 0.369834 -0.033313 -0.040923 -0.004945 0.004715 5 C -0.042098 -0.032596 0.368072 0.373770 -0.042062 -0.032503 6 C -0.004953 0.004724 -0.033303 -0.040903 0.368392 0.369809 7 H -0.000034 0.000011 -0.000162 -0.000053 -0.004468 -0.002268 8 H 0.000178 -0.000032 -0.000052 0.004935 0.006191 -0.004391 9 H 0.005290 -0.000060 -0.000034 0.000177 0.005298 -0.000060 10 H -0.000060 -0.000157 0.000011 -0.000032 -0.000060 -0.000158 11 H -0.004467 -0.002267 -0.000162 -0.000052 -0.000034 0.000011 12 H 0.006191 -0.004393 -0.000053 0.004942 0.000178 -0.000032 13 H 0.633630 -0.038516 -0.004476 0.006191 0.005298 -0.000060 14 H -0.038516 0.606971 -0.002272 -0.004400 -0.000060 -0.000157 15 H -0.004476 -0.002272 0.614689 -0.037141 -0.004466 -0.002266 16 H 0.006191 -0.004400 -0.037141 0.606802 0.006183 -0.004384 17 H 0.005298 -0.000060 -0.004466 0.006183 0.633680 -0.038551 18 H -0.000060 -0.000157 -0.002266 -0.004384 -0.038551 0.606957 Mulliken atomic charges: 1 1 C -0.254681 2 C -0.254011 3 C -0.254714 4 C -0.253748 5 C -0.254945 6 C -0.253777 7 H 0.125332 8 H 0.134951 9 H 0.117271 10 H 0.131101 11 H 0.125322 12 H 0.134928 13 H 0.117266 14 H 0.131086 15 H 0.125343 16 H 0.134959 17 H 0.117243 18 H 0.131072 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.005602 2 C -0.005639 3 C 0.005536 4 C -0.005396 5 C 0.005358 6 C -0.005461 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 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.117099 2 C 0.122510 3 C 0.117241 4 C 0.121719 5 C 0.117893 6 C 0.121856 7 H -0.065538 8 H -0.049024 9 H -0.062892 10 H -0.061946 11 H -0.065550 12 H -0.049053 13 H -0.062927 14 H -0.061950 15 H -0.065539 16 H -0.048984 17 H -0.062954 18 H -0.061962 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.002537 2 C -0.002328 3 C 0.002639 4 C -0.003158 5 C 0.003370 6 C -0.003060 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 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 595.4778 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.2709 Tot= 0.2709 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0195 YY= -40.0231 ZZ= -39.5000 XY= 0.0002 XZ= 0.0019 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1720 YY= -0.1755 ZZ= 0.3475 XY= 0.0002 XZ= 0.0019 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0338 YYY= -0.0356 ZZZ= 0.8829 XYY= -0.0339 XXY= 0.0357 XXZ= 0.4856 XZZ= 0.0002 YZZ= 0.0000 YYZ= 0.4855 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -358.4307 YYYY= -358.3351 ZZZZ= -97.4312 XXXY= -0.0046 XXXZ= 1.6146 YYYX= 0.0105 YYYZ= -1.6960 ZZZX= 0.0033 ZZZY= -0.0025 XXYY= -119.4620 XXZZ= -77.6184 YYZZ= -77.6051 XXYZ= 1.6983 YYXZ= -1.6036 ZZXY= -0.0023 N-N= 2.548423290708D+02 E-N=-1.054348077063D+03 KE= 2.334656443908D+02 Exact polarizability: 63.724 0.001 63.715 0.004 0.001 56.406 Approx polarizability: 81.759 0.001 81.744 0.008 0.001 85.262 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000206475 -0.000047144 0.001197802 2 6 0.000019963 0.000492467 -0.000569193 3 6 -0.000005724 0.000154078 0.001188514 4 6 0.000294453 0.000066288 -0.000593800 5 6 -0.000080875 -0.000430079 0.001170741 6 6 -0.000019574 -0.000233727 -0.000583784 7 1 0.000371982 0.000060549 -0.000045536 8 1 -0.000014387 -0.000006024 0.000083156 9 1 0.000010054 -0.000006609 -0.000796802 10 1 0.000396571 -0.000402208 0.000184161 11 1 -0.000169230 -0.000395880 -0.000088289 12 1 -0.000039707 -0.000011861 0.000075777 13 1 -0.000014158 -0.000001907 -0.000798571 14 1 -0.000549650 -0.000109850 0.000157055 15 1 -0.000265509 0.000272212 -0.000071139 16 1 0.000010331 -0.000012049 0.000082009 17 1 0.000046515 0.000038219 -0.000792621 18 1 0.000215419 0.000573525 0.000200520 ------------------------------------------------------------------- Cartesian Forces: Max 0.001197802 RMS 0.000417337 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 3 J= 2 Difference= 1.6816889838D-04 Isotropic polarizability= 61.28 Bohr**3. 1 2 3 1 0.637262D+02 2 0.305297D-03 0.637169D+02 3 0.423877D-02 0.536516D-03 0.564037D+02 Max difference between analytic and numerical dipole moments: I= 2 Difference= 1.0876523780D-08 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 10 D= 3.5284803152D-04 Max difference in off-diagonal hyperpolarizabilities= 7.3749998929D-07 ZYY Final packed hyperpolarizability: K= 1 block: 1 1 -0.145096D-02 K= 2 block: 1 2 1 -0.499917D-03 2 -0.170425D-02 -0.420816D-04 K= 3 block: 1 2 3 1 0.340637D-03 2 0.452065D-03 -0.493895D-03 3 0.234507D-02 0.561762D-03 0.411765D-03 Full mass-weighted force constant matrix: Low frequencies --- -28.3212 -0.0006 -0.0006 0.0003 18.9636 51.5466 Low frequencies --- 229.3948 233.0536 373.2838 Diagonal vibrational polarizability: 0.6748487 0.6748596 0.8720365 Diagonal vibrational hyperpolarizability: 0.0001013 -0.0001412 0.0000715 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 -- 229.3948 233.0536 373.2820 Red. masses -- 1.7619 1.7610 1.5411 Frc consts -- 0.0546 0.0564 0.1265 IR Inten -- 0.0209 0.0198 0.0000 Raman Activ -- 0.0000 0.0000 0.2552 Depolar (P) -- 0.7457 0.4774 0.0147 Depolar (U) -- 0.8543 0.6463 0.0290 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 -0.05 0.04 -0.01 0.12 -0.05 -0.02 -0.07 2 6 -0.03 0.03 0.13 -0.03 -0.04 -0.01 -0.04 0.04 0.07 3 6 0.05 0.02 -0.08 -0.02 0.04 -0.11 0.01 0.05 -0.07 4 6 -0.01 -0.05 -0.05 0.04 -0.01 0.12 0.05 0.02 0.07 5 6 -0.03 0.03 0.13 -0.03 -0.04 -0.01 0.04 -0.04 -0.07 6 6 0.05 0.02 -0.08 -0.02 0.04 -0.11 -0.01 -0.05 0.07 7 1 0.02 -0.01 -0.16 -0.04 -0.02 0.35 0.02 0.01 -0.27 8 1 -0.08 -0.20 -0.06 0.30 0.01 0.14 -0.27 -0.08 -0.09 9 1 -0.24 0.21 0.15 -0.10 -0.16 -0.02 -0.19 0.19 0.09 10 1 0.03 -0.03 0.38 -0.02 -0.01 -0.04 0.01 -0.01 0.27 11 1 0.01 -0.03 -0.23 -0.02 -0.03 -0.31 -0.01 -0.02 -0.27 12 1 0.19 0.15 -0.09 -0.04 0.28 -0.12 0.07 0.27 -0.09 13 1 -0.08 -0.20 -0.06 0.30 0.01 0.14 0.27 0.08 0.09 14 1 0.02 -0.01 -0.16 -0.04 -0.02 0.35 -0.02 -0.01 0.27 15 1 0.03 -0.03 0.38 -0.02 -0.01 -0.04 -0.01 0.01 -0.27 16 1 -0.24 0.21 0.15 -0.10 -0.16 -0.02 0.19 -0.19 -0.09 17 1 0.19 0.15 -0.09 -0.04 0.28 -0.12 -0.07 -0.27 0.09 18 1 0.01 -0.03 -0.23 -0.02 -0.03 -0.31 0.01 0.02 0.27 4 5 6 A A A Frequencies -- 432.4220 436.1861 519.8915 Red. masses -- 2.9682 2.9796 1.3121 Frc consts -- 0.3270 0.3340 0.2089 IR Inten -- 0.0000 0.0000 0.5312 Raman Activ -- 0.6842 0.6997 0.0000 Depolar (P) -- 0.7496 0.7500 0.7384 Depolar (U) -- 0.8569 0.8571 0.8495 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.11 -0.03 0.20 0.01 -0.05 -0.06 -0.02 0.02 2 6 -0.16 0.15 -0.05 0.06 0.09 0.00 0.05 -0.05 0.02 3 6 -0.11 -0.09 -0.03 -0.01 0.19 0.05 0.02 0.06 0.02 4 6 -0.06 -0.11 0.03 -0.20 -0.01 0.05 -0.06 -0.02 0.02 5 6 0.16 -0.15 0.05 -0.06 -0.09 0.00 0.05 -0.05 0.02 6 6 0.11 0.09 0.03 0.01 -0.19 -0.05 0.02 0.06 0.02 7 1 0.08 -0.08 0.07 0.10 0.08 0.16 0.03 0.01 -0.24 8 1 0.13 0.20 -0.02 0.39 0.03 -0.03 -0.31 -0.09 0.00 9 1 -0.32 0.29 -0.04 0.10 0.15 0.00 0.23 -0.23 0.00 10 1 -0.09 0.10 0.18 -0.08 -0.07 0.01 -0.02 0.02 -0.24 11 1 0.07 -0.09 0.09 0.09 0.09 -0.14 -0.01 -0.03 -0.24 12 1 -0.20 -0.19 -0.02 -0.01 0.36 0.03 0.08 0.31 0.00 13 1 -0.13 -0.20 0.02 -0.39 -0.03 0.03 -0.31 -0.09 0.00 14 1 -0.08 0.08 -0.07 -0.10 -0.08 -0.16 0.03 0.01 -0.24 15 1 0.09 -0.10 -0.18 0.08 0.07 -0.01 -0.02 0.02 -0.24 16 1 0.32 -0.29 0.04 -0.10 -0.15 0.00 0.23 -0.23 0.00 17 1 0.20 0.19 0.02 0.01 -0.36 -0.03 0.08 0.31 0.00 18 1 -0.07 0.09 -0.09 -0.09 -0.09 0.14 -0.01 -0.03 -0.24 7 8 9 A A A Frequencies -- 800.9695 802.8673 807.6893 Red. masses -- 1.4558 1.4504 3.5357 Frc consts -- 0.5503 0.5508 1.3590 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 0.7600 0.7619 19.1545 Depolar (P) -- 0.7290 0.7257 0.1035 Depolar (U) -- 0.8433 0.8410 0.1876 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.06 0.03 -0.07 0.01 -0.06 -0.18 -0.05 0.06 2 6 -0.05 0.04 0.07 -0.04 -0.04 0.00 -0.13 0.14 -0.05 3 6 -0.06 -0.03 0.04 0.02 -0.06 0.06 0.04 0.18 0.05 4 6 -0.02 -0.06 -0.03 0.07 -0.01 0.06 0.18 0.05 -0.06 5 6 0.05 -0.04 -0.07 0.04 0.04 0.00 0.13 -0.14 0.05 6 6 0.06 0.03 -0.04 -0.02 0.06 -0.06 -0.04 -0.18 -0.05 7 1 0.11 0.01 -0.17 -0.19 -0.06 0.31 -0.24 -0.07 0.21 8 1 -0.15 -0.11 0.02 0.33 0.05 -0.03 -0.03 -0.01 0.07 9 1 0.27 -0.26 0.04 0.04 0.06 0.00 0.00 -0.01 -0.06 10 1 -0.15 0.15 -0.35 0.02 0.01 0.01 -0.19 0.19 -0.25 11 1 -0.01 -0.12 -0.19 -0.06 -0.17 -0.29 0.07 0.25 0.24 12 1 0.11 0.18 0.02 0.04 0.32 0.03 0.01 0.00 0.07 13 1 0.15 0.11 -0.02 -0.33 -0.05 0.03 0.03 0.01 -0.07 14 1 -0.11 -0.01 0.17 0.19 0.06 -0.31 0.24 0.07 -0.21 15 1 0.15 -0.15 0.35 -0.02 -0.01 -0.01 0.19 -0.19 0.25 16 1 -0.27 0.26 -0.04 -0.04 -0.06 0.00 0.00 0.01 0.06 17 1 -0.11 -0.18 -0.02 -0.04 -0.32 -0.03 -0.01 0.00 -0.07 18 1 0.01 0.12 0.19 0.06 0.17 0.29 -0.07 -0.25 -0.24 10 11 12 A A A Frequencies -- 871.8530 876.1230 925.9794 Red. masses -- 2.4233 2.4067 1.2840 Frc consts -- 1.0853 1.0884 0.6487 IR Inten -- 1.0603 1.1028 2.0946 Raman Activ -- 0.0000 0.0000 0.0000 Depolar (P) -- 0.3113 0.5210 0.5552 Depolar (U) -- 0.4749 0.6851 0.7140 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.13 -0.03 0.15 -0.01 -0.06 -0.01 0.00 -0.05 2 6 0.12 -0.09 0.07 -0.07 -0.10 0.01 -0.02 0.02 0.09 3 6 -0.12 -0.07 -0.04 -0.04 0.14 0.05 -0.01 0.01 -0.04 4 6 0.03 0.13 -0.03 0.15 -0.01 -0.06 -0.01 0.00 -0.05 5 6 0.12 -0.09 0.07 -0.07 -0.10 0.01 -0.02 0.02 0.09 6 6 -0.12 -0.07 -0.04 -0.04 0.14 0.05 -0.01 0.01 -0.04 7 1 -0.04 0.42 -0.07 0.22 -0.12 -0.16 -0.11 0.08 0.14 8 1 -0.02 0.11 -0.03 0.03 -0.04 -0.07 0.24 -0.21 -0.03 9 1 0.03 -0.01 0.07 -0.08 -0.09 0.01 0.25 -0.22 0.06 10 1 0.18 -0.09 0.17 -0.29 -0.34 0.02 -0.11 0.10 -0.26 11 1 -0.38 -0.02 -0.10 -0.23 0.22 0.14 -0.09 0.09 0.12 12 1 -0.09 0.01 -0.04 -0.07 0.04 0.06 0.24 -0.22 -0.03 13 1 -0.02 0.11 -0.03 0.03 -0.04 -0.07 0.24 -0.21 -0.03 14 1 -0.04 0.42 -0.07 0.22 -0.12 -0.16 -0.11 0.08 0.14 15 1 0.18 -0.09 0.17 -0.29 -0.34 0.02 -0.11 0.10 -0.26 16 1 0.03 -0.01 0.07 -0.08 -0.09 0.01 0.25 -0.22 0.06 17 1 -0.09 0.01 -0.04 -0.07 0.04 0.06 0.24 -0.22 -0.03 18 1 -0.38 -0.02 -0.10 -0.23 0.22 0.14 -0.09 0.09 0.12 13 14 15 A A A Frequencies -- 928.2346 1042.8958 1046.0621 Red. masses -- 1.2846 1.7479 1.7397 Frc consts -- 0.6521 1.1201 1.1216 IR Inten -- 2.0425 0.0000 0.0000 Raman Activ -- 0.0000 12.1681 12.1992 Depolar (P) -- 0.1275 0.7500 0.7500 Depolar (U) -- 0.2262 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.07 -0.06 0.10 0.02 -0.03 -0.09 0.02 2 6 0.01 0.01 0.00 0.05 -0.03 0.03 0.09 0.10 0.00 3 6 0.01 0.02 -0.08 -0.11 0.06 0.01 -0.07 -0.04 -0.03 4 6 0.02 0.01 0.07 0.06 -0.10 -0.02 0.03 0.09 -0.02 5 6 0.01 0.01 0.00 -0.05 0.03 -0.03 -0.09 -0.10 0.00 6 6 0.01 0.02 -0.08 0.11 -0.06 -0.01 0.07 0.04 0.03 7 1 0.10 0.10 -0.22 -0.15 0.37 0.04 0.02 -0.28 0.06 8 1 -0.22 -0.24 0.05 -0.05 0.21 0.02 0.05 -0.12 0.03 9 1 -0.22 -0.24 0.00 0.00 0.03 0.04 0.19 0.19 0.00 10 1 0.09 0.10 -0.01 0.07 -0.03 0.07 0.33 0.34 -0.01 11 1 0.09 0.11 0.24 -0.41 0.14 0.03 -0.23 -0.01 -0.06 12 1 -0.21 -0.25 -0.05 -0.22 0.05 0.02 -0.09 0.04 -0.03 13 1 -0.22 -0.24 0.05 0.05 -0.21 -0.02 -0.05 0.12 -0.03 14 1 0.10 0.10 -0.22 0.15 -0.37 -0.04 -0.02 0.28 -0.06 15 1 0.09 0.10 -0.01 -0.07 0.03 -0.07 -0.33 -0.34 0.01 16 1 -0.22 -0.24 0.00 0.00 -0.03 -0.04 -0.19 -0.19 0.00 17 1 -0.21 -0.25 -0.05 0.22 -0.05 -0.02 0.09 -0.04 0.03 18 1 0.09 0.11 0.24 0.41 -0.14 -0.03 0.23 0.01 0.06 16 17 18 A A A Frequencies -- 1049.6219 1084.4721 1110.1751 Red. masses -- 2.6048 1.0106 2.5216 Frc consts -- 1.6908 0.7003 1.8311 IR Inten -- 1.5014 0.0000 0.0000 Raman Activ -- 0.0000 0.0107 0.0000 Depolar (P) -- 0.7500 0.7498 0.7492 Depolar (U) -- 0.8571 0.8570 0.8566 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.04 0.02 0.00 0.00 0.00 -0.04 0.15 0.00 2 6 -0.11 0.11 0.02 0.01 0.01 0.00 -0.11 -0.11 0.00 3 6 -0.04 -0.15 0.02 0.00 0.00 0.00 0.15 -0.04 0.00 4 6 0.15 0.04 0.02 0.00 0.00 0.00 -0.04 0.15 0.00 5 6 -0.11 0.11 0.02 -0.01 -0.01 0.00 -0.11 -0.11 0.00 6 6 -0.04 -0.15 0.02 0.00 0.00 0.00 0.15 -0.04 0.00 7 1 0.24 0.07 -0.24 -0.05 0.17 0.00 -0.05 0.17 0.00 8 1 -0.15 -0.04 0.00 0.10 -0.35 0.00 -0.09 0.32 0.00 9 1 0.11 -0.11 0.00 -0.25 -0.26 0.00 -0.23 -0.24 0.00 10 1 -0.18 0.17 -0.24 0.13 0.14 0.00 -0.14 -0.14 0.00 11 1 -0.06 -0.24 -0.24 0.17 -0.04 0.00 0.17 -0.05 0.00 12 1 0.04 0.15 0.00 -0.36 0.09 0.00 0.32 -0.08 0.00 13 1 -0.15 -0.04 0.00 -0.10 0.35 0.00 -0.09 0.32 0.00 14 1 0.24 0.07 -0.24 0.05 -0.17 0.00 -0.05 0.17 0.00 15 1 -0.18 0.17 -0.24 -0.13 -0.14 0.00 -0.14 -0.14 0.00 16 1 0.11 -0.11 0.00 0.25 0.26 0.00 -0.23 -0.24 0.00 17 1 0.04 0.15 0.00 0.36 -0.09 0.00 0.32 -0.08 0.00 18 1 -0.06 -0.24 -0.24 -0.17 0.04 0.00 0.17 -0.05 0.00 19 20 21 A A A Frequencies -- 1140.8315 1195.3199 1301.7880 Red. masses -- 1.0893 2.2425 1.2926 Frc consts -- 0.8353 1.8878 1.2906 IR Inten -- 0.0000 0.0000 2.9954 Raman Activ -- 0.0000 0.8160 0.0000 Depolar (P) -- 0.2502 0.1134 0.7500 Depolar (U) -- 0.4002 0.2038 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.00 0.01 0.00 0.14 0.00 -0.01 -0.01 2 6 0.02 0.02 0.00 0.01 -0.01 -0.14 0.00 0.00 0.08 3 6 -0.03 0.01 0.00 0.00 -0.01 0.14 0.00 0.00 -0.08 4 6 0.01 -0.03 0.00 -0.01 0.00 -0.14 0.00 -0.01 -0.01 5 6 0.02 0.02 0.00 -0.01 0.01 0.14 0.00 0.00 0.08 6 6 -0.03 0.01 0.00 0.00 0.01 -0.14 0.00 0.00 -0.08 7 1 -0.11 0.39 0.00 0.12 0.03 -0.18 0.06 -0.23 0.01 8 1 0.01 -0.03 0.00 -0.29 -0.08 0.11 -0.11 0.46 -0.01 9 1 0.03 0.03 0.00 -0.21 0.21 -0.11 0.25 0.03 0.07 10 1 -0.28 -0.29 0.00 0.09 -0.08 0.18 -0.10 -0.04 -0.06 11 1 0.39 -0.10 0.00 -0.03 -0.12 -0.18 0.14 0.01 0.06 12 1 -0.03 0.01 0.00 0.07 0.29 0.11 -0.30 -0.06 -0.06 13 1 0.01 -0.03 0.00 0.29 0.08 -0.11 -0.11 0.46 -0.01 14 1 -0.11 0.39 0.00 -0.12 -0.03 0.18 0.06 -0.23 0.01 15 1 -0.28 -0.29 0.00 -0.09 0.08 -0.18 -0.10 -0.04 -0.06 16 1 0.03 0.03 0.00 0.21 -0.21 0.11 0.25 0.04 0.07 17 1 -0.03 0.01 0.00 -0.07 -0.29 -0.11 -0.30 -0.06 -0.06 18 1 0.39 -0.10 0.00 0.03 0.12 0.18 0.14 0.01 0.06 22 23 24 A A A Frequencies -- 1302.5396 1306.0312 1307.5005 Red. masses -- 1.2931 1.2372 1.2347 Frc consts -- 1.2926 1.2433 1.2436 IR Inten -- 3.0213 0.0000 0.0000 Raman Activ -- 0.0000 28.6206 28.4683 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.09 0.03 -0.04 -0.01 -0.04 -0.04 0.03 2 6 -0.01 -0.01 -0.04 -0.03 0.04 -0.03 0.04 0.03 0.00 3 6 -0.01 0.00 -0.05 0.04 -0.04 -0.02 -0.04 -0.03 -0.03 4 6 0.00 0.00 0.09 -0.03 0.04 0.01 0.04 0.04 -0.03 5 6 -0.01 -0.01 -0.04 0.03 -0.04 0.03 -0.04 -0.03 0.00 6 6 -0.01 0.00 -0.05 -0.04 0.04 0.02 0.04 0.03 0.03 7 1 0.06 0.00 -0.07 -0.09 0.42 -0.03 -0.11 0.18 0.05 8 1 -0.17 0.00 0.08 0.10 -0.26 -0.02 -0.01 -0.14 0.04 9 1 0.25 0.36 -0.03 -0.01 0.05 -0.04 0.23 0.22 0.00 10 1 -0.13 -0.17 0.03 -0.07 0.01 -0.06 -0.32 -0.33 0.01 11 1 -0.18 0.08 0.04 -0.38 0.06 -0.03 0.25 -0.12 -0.05 12 1 0.35 -0.19 -0.05 0.24 -0.09 -0.02 -0.18 0.01 -0.03 13 1 -0.17 0.00 0.08 -0.10 0.26 0.02 0.01 0.14 -0.04 14 1 0.06 0.00 -0.07 0.09 -0.42 0.03 0.11 -0.18 -0.05 15 1 -0.13 -0.17 0.03 0.07 -0.02 0.06 0.32 0.33 -0.01 16 1 0.25 0.36 -0.03 0.01 -0.05 0.04 -0.23 -0.22 0.00 17 1 0.35 -0.19 -0.05 -0.24 0.09 0.02 0.18 -0.01 0.03 18 1 -0.18 0.08 0.04 0.38 -0.06 0.03 -0.25 0.12 0.05 25 26 27 A A A Frequencies -- 1365.0584 1395.2539 1400.2900 Red. masses -- 1.3050 1.3272 1.5057 Frc consts -- 1.4328 1.5223 1.7395 IR Inten -- 0.0000 0.0068 0.0000 Raman Activ -- 0.0236 0.0000 8.5210 Depolar (P) -- 0.7498 0.7498 0.7500 Depolar (U) -- 0.8570 0.8570 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.07 0.00 0.02 -0.07 0.00 0.05 -0.08 0.01 2 6 -0.05 -0.05 0.00 0.05 0.05 0.00 -0.04 0.03 0.02 3 6 -0.06 0.02 0.00 -0.07 0.02 0.00 0.09 -0.05 0.01 4 6 -0.02 0.07 0.00 0.02 -0.07 0.00 -0.05 0.08 -0.01 5 6 0.05 0.05 0.00 0.05 0.05 0.00 0.04 -0.03 -0.02 6 6 0.07 -0.02 0.00 -0.07 0.02 0.00 -0.09 0.05 -0.01 7 1 -0.10 0.35 0.00 0.01 -0.02 0.00 -0.01 0.13 0.00 8 1 -0.04 0.17 0.00 -0.11 0.39 0.00 -0.18 0.41 0.01 9 1 0.11 0.11 0.00 -0.27 -0.28 0.00 0.10 -0.07 0.02 10 1 0.26 0.26 0.00 0.04 0.04 0.00 -0.04 0.04 -0.01 11 1 0.35 -0.09 0.00 -0.03 0.01 0.00 -0.14 0.01 0.00 12 1 0.17 -0.04 0.00 0.39 -0.10 0.00 -0.44 0.17 0.01 13 1 0.04 -0.17 0.00 -0.11 0.39 0.00 0.18 -0.41 -0.01 14 1 0.10 -0.35 0.00 0.01 -0.02 0.00 0.01 -0.13 0.00 15 1 -0.26 -0.26 0.00 0.04 0.04 0.00 0.04 -0.04 0.01 16 1 -0.11 -0.11 0.00 -0.27 -0.28 0.00 -0.10 0.07 -0.02 17 1 -0.17 0.04 0.00 0.39 -0.10 0.00 0.43 -0.17 -0.01 18 1 -0.35 0.09 0.00 -0.03 0.01 0.00 0.14 -0.01 0.00 28 29 30 A A A Frequencies -- 1401.8849 1404.5288 1406.4580 Red. masses -- 1.5201 1.4322 1.4371 Frc consts -- 1.7601 1.6646 1.6749 IR Inten -- 0.0000 3.2854 3.2741 Raman Activ -- 8.2122 0.0000 0.0000 Depolar (P) -- 0.7500 0.7500 0.7498 Depolar (U) -- 0.8571 0.8571 0.8570 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.07 -0.02 -0.01 0.10 0.00 -0.04 0.03 0.00 2 6 0.08 0.08 0.00 0.03 -0.02 0.00 0.08 0.08 0.00 3 6 -0.06 -0.03 0.02 -0.09 0.00 0.00 0.05 -0.04 0.00 4 6 0.02 0.07 0.02 -0.01 0.10 0.00 -0.04 0.03 0.00 5 6 -0.08 -0.08 0.00 0.03 -0.02 0.00 0.08 0.08 0.00 6 6 0.06 0.03 -0.02 -0.09 0.00 0.00 0.05 -0.04 0.00 7 1 -0.07 0.06 0.01 0.15 -0.43 -0.03 0.00 -0.23 0.07 8 1 0.03 0.29 -0.01 0.07 -0.20 -0.01 -0.01 -0.09 0.01 9 1 -0.36 -0.38 0.00 0.01 -0.04 0.01 -0.18 -0.18 0.00 10 1 -0.12 -0.12 0.00 0.03 -0.07 0.08 -0.36 -0.35 -0.01 11 1 0.05 -0.07 -0.01 0.40 -0.14 -0.04 -0.29 0.01 -0.06 12 1 0.26 0.05 0.01 0.19 -0.07 -0.01 -0.12 0.00 -0.01 13 1 -0.03 -0.29 0.01 0.07 -0.20 -0.01 -0.01 -0.09 0.01 14 1 0.07 -0.06 -0.01 0.15 -0.43 -0.03 0.00 -0.23 0.07 15 1 0.12 0.12 0.00 0.03 -0.07 0.08 -0.36 -0.35 -0.01 16 1 0.36 0.38 0.00 0.01 -0.04 0.01 -0.18 -0.18 0.00 17 1 -0.26 -0.05 -0.01 0.19 -0.07 -0.01 -0.12 0.00 -0.01 18 1 -0.05 0.07 0.01 0.40 -0.14 -0.04 -0.29 0.01 -0.06 31 32 33 A A A Frequencies -- 1512.5290 1513.5614 1519.1427 Red. masses -- 1.0874 1.0864 1.1004 Frc consts -- 1.4657 1.4664 1.4963 IR Inten -- 0.0000 0.0000 2.7120 Raman Activ -- 33.5764 33.9072 0.0000 Depolar (P) -- 0.7500 0.7500 0.7471 Depolar (U) -- 0.8571 0.8571 0.8552 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.02 -0.03 0.00 0.03 -0.02 -0.01 0.01 2 6 0.03 -0.03 0.03 -0.01 -0.01 0.00 -0.03 0.03 -0.02 3 6 0.02 0.01 0.01 0.00 -0.03 -0.03 0.01 0.02 0.01 4 6 0.01 0.02 -0.02 0.03 0.00 -0.03 -0.02 -0.01 0.01 5 6 -0.03 0.03 -0.03 0.01 0.01 0.00 -0.03 0.03 -0.02 6 6 -0.02 -0.01 -0.01 0.00 0.03 0.03 0.01 0.02 0.01 7 1 0.07 0.01 -0.20 0.11 0.03 -0.33 0.06 0.05 -0.22 8 1 0.18 0.11 0.02 0.34 0.06 0.04 0.22 0.07 0.02 9 1 -0.28 0.28 0.05 0.05 0.04 0.00 0.27 -0.27 -0.04 10 1 -0.09 0.09 -0.39 0.00 0.00 0.01 0.07 -0.07 0.36 11 1 -0.01 -0.06 -0.19 0.03 0.11 0.34 -0.05 -0.05 -0.21 12 1 -0.10 -0.18 0.02 0.06 0.34 -0.04 -0.07 -0.21 0.02 13 1 -0.18 -0.11 -0.02 -0.34 -0.06 -0.04 0.22 0.07 0.02 14 1 -0.07 -0.01 0.20 -0.11 -0.03 0.33 0.06 0.05 -0.22 15 1 0.09 -0.09 0.39 0.00 0.00 -0.01 0.07 -0.07 0.36 16 1 0.28 -0.28 -0.05 -0.05 -0.04 0.00 0.27 -0.27 -0.04 17 1 0.10 0.18 -0.02 -0.06 -0.34 0.04 -0.07 -0.21 0.02 18 1 0.01 0.06 0.19 -0.03 -0.11 -0.34 -0.05 -0.05 -0.21 34 35 36 A A A Frequencies -- 1520.5973 1522.4413 1539.3061 Red. masses -- 1.1007 1.0789 1.1001 Frc consts -- 1.4995 1.4733 1.5358 IR Inten -- 2.6758 11.3178 0.0000 Raman Activ -- 0.0000 0.0000 3.2521 Depolar (P) -- 0.7273 0.7499 0.1705 Depolar (U) -- 0.8421 0.8571 0.2913 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 -0.02 -0.02 -0.01 0.02 0.03 0.01 -0.02 2 6 -0.01 0.00 0.00 0.02 -0.02 0.02 0.02 -0.02 0.02 3 6 0.01 0.04 0.02 0.01 0.02 0.02 -0.01 -0.03 -0.02 4 6 0.04 0.01 -0.02 -0.02 -0.01 0.02 -0.03 -0.01 0.02 5 6 -0.01 0.00 0.00 0.02 -0.02 0.02 -0.02 0.02 -0.02 6 6 0.01 0.04 0.02 0.01 0.02 0.02 0.01 0.03 0.02 7 1 -0.10 -0.01 0.34 0.08 0.02 -0.24 -0.08 -0.02 0.27 8 1 -0.35 -0.09 -0.04 0.25 0.07 0.03 -0.28 -0.08 -0.03 9 1 0.02 0.00 0.00 -0.23 0.23 0.04 -0.21 0.20 0.03 10 1 0.03 0.02 0.01 -0.07 0.07 -0.31 -0.06 0.06 -0.28 11 1 -0.01 -0.10 -0.33 -0.02 -0.09 -0.26 0.02 0.08 0.27 12 1 -0.08 -0.34 0.04 -0.07 -0.27 0.03 0.07 0.28 -0.03 13 1 -0.35 -0.09 -0.04 0.25 0.07 0.03 0.28 0.08 0.03 14 1 -0.10 -0.01 0.34 0.08 0.02 -0.24 0.08 0.02 -0.27 15 1 0.03 0.02 0.01 -0.07 0.07 -0.31 0.06 -0.06 0.28 16 1 0.02 0.00 0.00 -0.23 0.23 0.04 0.21 -0.20 -0.03 17 1 -0.08 -0.34 0.04 -0.07 -0.27 0.03 -0.07 -0.28 0.03 18 1 -0.01 -0.10 -0.33 -0.02 -0.09 -0.26 -0.02 -0.08 -0.27 37 38 39 A A A Frequencies -- 3019.3223 3019.6228 3022.5403 Red. masses -- 1.0678 1.0676 1.0723 Frc consts -- 5.7356 5.7357 5.7718 IR Inten -- 35.6518 36.5087 0.0002 Raman Activ -- 0.0018 0.0002 349.4371 Depolar (P) -- 0.2197 0.3150 0.1920 Depolar (U) -- 0.3603 0.4790 0.3222 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.02 0.00 -0.04 0.00 0.00 -0.03 2 6 -0.01 0.01 -0.04 0.00 0.00 0.01 0.00 0.00 0.02 3 6 0.00 0.01 0.03 0.00 0.01 0.03 0.00 -0.01 -0.04 4 6 0.00 0.00 0.01 0.02 0.00 -0.04 0.00 0.00 0.03 5 6 -0.01 0.01 -0.04 0.00 0.00 0.01 0.00 0.00 -0.02 6 6 0.00 0.01 0.03 0.00 0.01 0.03 0.00 0.01 0.04 7 1 0.04 0.02 0.02 -0.15 -0.04 -0.07 -0.02 0.00 -0.01 8 1 0.01 0.00 -0.14 -0.03 -0.01 0.53 -0.02 -0.01 0.35 9 1 0.02 -0.02 0.53 0.00 0.01 -0.15 -0.01 0.01 -0.30 10 1 0.11 -0.10 -0.07 -0.03 0.03 0.02 0.01 -0.01 0.00 11 1 -0.03 -0.11 0.05 -0.03 -0.11 0.05 0.03 0.13 -0.06 12 1 -0.01 -0.02 -0.39 0.00 -0.02 -0.39 0.01 0.03 0.51 13 1 0.01 0.00 -0.14 -0.03 -0.01 0.53 0.02 0.01 -0.35 14 1 0.04 0.02 0.02 -0.15 -0.04 -0.07 0.02 0.00 0.01 15 1 0.11 -0.10 -0.07 -0.03 0.03 0.02 -0.01 0.01 0.00 16 1 0.02 -0.02 0.52 0.00 0.01 -0.15 0.01 -0.01 0.30 17 1 -0.01 -0.02 -0.39 0.00 -0.02 -0.39 -0.01 -0.03 -0.51 18 1 -0.03 -0.11 0.05 -0.03 -0.11 0.05 -0.03 -0.13 0.06 40 41 42 A A A Frequencies -- 3022.7477 3022.9157 3024.2916 Red. masses -- 1.0608 1.0602 1.0602 Frc consts -- 5.7109 5.7081 5.7131 IR Inten -- 0.0005 0.0003 51.8027 Raman Activ -- 70.4935 58.9723 0.0013 Depolar (P) -- 0.5266 0.6425 0.3662 Depolar (U) -- 0.6899 0.7823 0.5361 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.03 -0.01 0.03 -0.02 -0.01 0.01 2 6 -0.02 0.02 -0.03 0.01 -0.01 0.00 0.02 -0.02 0.01 3 6 0.00 -0.02 -0.01 0.00 -0.02 -0.01 0.01 0.02 0.01 4 6 -0.01 0.00 0.00 0.03 0.01 -0.03 -0.02 -0.01 0.01 5 6 0.02 -0.02 0.03 -0.01 0.01 0.00 0.02 -0.02 0.01 6 6 0.00 0.02 0.01 0.00 0.02 0.01 0.01 0.02 0.01 7 1 -0.07 -0.02 -0.03 0.31 0.09 0.13 0.28 0.08 0.12 8 1 0.00 0.00 0.02 0.02 0.01 -0.49 0.01 0.00 -0.26 9 1 0.02 -0.02 0.52 0.00 0.00 -0.07 -0.01 0.01 -0.26 10 1 0.23 -0.22 -0.13 -0.06 0.06 0.03 -0.21 0.20 0.12 11 1 0.05 0.21 -0.09 0.06 0.21 -0.09 -0.07 -0.28 0.11 12 1 0.00 0.01 0.21 0.00 0.01 0.25 0.00 -0.01 -0.25 13 1 0.00 0.00 -0.02 -0.02 -0.01 0.49 0.01 0.00 -0.26 14 1 0.07 0.02 0.03 -0.31 -0.09 -0.13 0.28 0.08 0.12 15 1 -0.23 0.22 0.13 0.06 -0.06 -0.03 -0.21 0.21 0.12 16 1 -0.02 0.02 -0.52 0.00 0.00 0.07 -0.01 0.01 -0.26 17 1 0.00 -0.01 -0.21 0.00 -0.01 -0.25 0.00 -0.01 -0.25 18 1 -0.05 -0.20 0.09 -0.06 -0.21 0.09 -0.07 -0.28 0.12 43 44 45 A A A Frequencies -- 3060.6524 3060.7767 3063.8160 Red. masses -- 1.0948 1.0950 1.0894 Frc consts -- 6.0427 6.0443 6.0249 IR Inten -- 115.8656 115.1805 0.0004 Raman Activ -- 0.0003 0.0011 346.2104 Depolar (P) -- 0.1945 0.1803 0.1557 Depolar (U) -- 0.3257 0.3055 0.2694 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 -0.01 -0.03 0.03 0.01 0.01 2 6 -0.03 0.03 0.03 -0.01 0.01 0.01 0.02 -0.02 -0.01 3 6 0.01 0.03 -0.03 -0.01 -0.02 0.02 -0.01 -0.03 0.02 4 6 0.00 0.00 0.00 -0.04 -0.01 -0.03 -0.03 -0.01 -0.01 5 6 -0.03 0.03 0.03 -0.01 0.01 0.01 -0.02 0.02 0.01 6 6 0.01 0.03 -0.03 -0.01 -0.02 0.02 0.01 0.03 -0.02 7 1 0.02 0.01 0.01 0.50 0.14 0.19 -0.36 -0.10 -0.14 8 1 0.00 0.00 0.00 -0.02 0.00 0.17 0.01 0.00 -0.04 9 1 -0.01 0.01 -0.14 -0.01 0.01 -0.08 0.01 -0.01 0.04 10 1 0.32 -0.32 -0.17 0.17 -0.17 -0.09 -0.27 0.27 0.14 11 1 -0.11 -0.43 0.16 0.07 0.26 -0.10 0.10 0.37 -0.14 12 1 0.00 0.01 0.14 0.00 -0.01 -0.09 0.00 -0.01 -0.06 13 1 0.00 0.00 0.01 -0.02 0.00 0.17 -0.01 0.00 0.04 14 1 0.02 0.01 0.01 0.50 0.14 0.19 0.35 0.10 0.14 15 1 0.32 -0.32 -0.17 0.17 -0.17 -0.09 0.27 -0.27 -0.14 16 1 -0.01 0.01 -0.14 -0.01 0.01 -0.08 -0.01 0.01 -0.04 17 1 0.00 0.01 0.14 0.00 -0.01 -0.09 0.00 0.01 0.06 18 1 -0.11 -0.43 0.16 0.07 0.26 -0.10 -0.10 -0.38 0.14 46 47 48 A A A Frequencies -- 3065.9320 3066.1107 3076.5256 Red. masses -- 1.1046 1.1047 1.1048 Frc consts -- 6.1178 6.1190 6.1609 IR Inten -- 0.0001 0.0001 175.0408 Raman Activ -- 124.0062 123.6073 0.0000 Depolar (P) -- 0.7495 0.7488 0.7390 Depolar (U) -- 0.8568 0.8564 0.8499 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 -0.01 -0.04 0.02 0.00 0.03 2 6 -0.02 0.02 0.04 0.01 -0.01 -0.02 -0.01 0.01 0.03 3 6 -0.01 -0.03 0.04 0.00 -0.02 0.02 0.00 -0.02 0.03 4 6 0.00 0.00 0.00 0.03 0.01 0.04 0.02 0.00 0.03 5 6 0.02 -0.02 -0.04 -0.01 0.01 0.02 -0.01 0.01 0.03 6 6 0.01 0.03 -0.04 0.00 0.02 -0.02 0.00 -0.02 0.03 7 1 0.00 0.00 0.00 0.42 0.12 0.16 -0.23 -0.06 -0.09 8 1 0.00 0.00 0.00 -0.03 -0.01 0.35 0.02 0.01 -0.32 9 1 -0.02 0.01 -0.30 0.01 -0.01 0.17 -0.02 0.02 -0.31 10 1 0.27 -0.26 -0.14 -0.14 0.14 0.07 0.17 -0.17 -0.09 11 1 0.09 0.35 -0.13 0.05 0.20 -0.07 0.06 0.23 -0.09 12 1 -0.01 -0.02 -0.30 0.00 -0.01 -0.17 -0.01 -0.02 -0.31 13 1 0.00 0.00 0.00 0.03 0.01 -0.35 0.02 0.01 -0.31 14 1 0.00 0.00 0.00 -0.42 -0.12 -0.16 -0.23 -0.06 -0.09 15 1 -0.27 0.26 0.14 0.15 -0.14 -0.07 0.17 -0.17 -0.09 16 1 0.02 -0.01 0.30 -0.01 0.01 -0.17 -0.02 0.02 -0.31 17 1 0.01 0.02 0.30 0.00 0.01 0.17 -0.01 -0.02 -0.31 18 1 -0.09 -0.35 0.13 -0.05 -0.20 0.07 0.06 0.23 -0.09 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Molecular mass: 84.09390 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 421.82485 421.95472 740.49916 X 0.99969 -0.02479 0.00001 Y 0.02479 0.99969 0.00001 Z -0.00001 -0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.20533 0.20527 0.11697 Rotational constants (GHZ): 4.27841 4.27710 2.43720 Zero-point vibrational energy 449505.7 (Joules/Mol) 107.43445 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 330.05 335.31 537.07 622.16 627.57 (Kelvin) 748.01 1152.42 1155.15 1162.08 1254.40 1260.54 1332.28 1335.52 1500.49 1505.05 1510.17 1560.31 1597.29 1641.40 1719.80 1872.98 1874.06 1879.09 1881.20 1964.01 2007.46 2014.70 2017.00 2020.80 2023.58 2176.19 2177.67 2185.70 2187.80 2190.45 2214.72 4344.13 4344.56 4348.76 4349.05 4349.30 4351.28 4403.59 4403.77 4408.14 4411.19 4411.44 4426.43 Zero-point correction= 0.171208 (Hartree/Particle) Thermal correction to Energy= 0.176914 Thermal correction to Enthalpy= 0.177858 Thermal correction to Gibbs Free Energy= 0.142416 Sum of electronic and zero-point Energies= -235.709277 Sum of electronic and thermal Energies= -235.703570 Sum of electronic and thermal Enthalpies= -235.702626 Sum of electronic and thermal Free Energies= -235.738069 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 111.015 22.662 74.596 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.202 Rotational 0.889 2.981 26.380 Vibrational 109.238 16.701 9.014 Vibration 1 0.652 1.796 1.884 Vibration 2 0.654 1.790 1.855 Vibration 3 0.745 1.527 1.066 Vibration 4 0.793 1.400 0.851 Vibration 5 0.797 1.391 0.839 Vibration 6 0.875 1.206 0.610 Q Log10(Q) Ln(Q) Total Bot 0.311529D-65 -65.506502 -150.834294 Total V=0 0.175148D+14 13.243404 30.494066 Vib (Bot) 0.790840D-78 -78.101911 -179.836297 Vib (Bot) 1 0.858827D+00 -0.066094 -0.152188 Vib (Bot) 2 0.843985D+00 -0.073665 -0.169620 Vib (Bot) 3 0.486630D+00 -0.312802 -0.720252 Vib (Bot) 4 0.402174D+00 -0.395586 -0.910870 Vib (Bot) 5 0.397525D+00 -0.400636 -0.922498 Vib (Bot) 6 0.310507D+00 -0.507929 -1.169549 Vib (V=0) 0.444626D+01 0.647995 1.492063 Vib (V=0) 1 0.149377D+01 0.174284 0.401305 Vib (V=0) 2 0.148097D+01 0.170548 0.392701 Vib (V=0) 3 0.119772D+01 0.078354 0.180417 Vib (V=0) 4 0.114167D+01 0.057542 0.132495 Vib (V=0) 5 0.113877D+01 0.056436 0.129948 Vib (V=0) 6 0.108857D+01 0.036856 0.084865 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.303111D+08 7.481602 17.227025 Rotational 0.129959D+06 5.113808 11.774977 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000184794 -0.000838333 -0.000388569 2 6 -0.000385585 0.000589642 0.000706734 3 6 0.000385537 -0.000829384 -0.000089668 4 6 -0.000179828 0.000841408 0.000386281 5 6 0.000384321 -0.000587532 -0.000703702 6 6 -0.000389111 0.000825461 0.000091746 7 1 0.000359913 0.000229546 0.000219229 8 1 0.000190036 -0.000360101 -0.000131271 9 1 -0.000187768 0.000358461 0.000131384 10 1 0.000380803 0.000146639 -0.000271708 11 1 -0.000194147 0.000230101 -0.000450495 12 1 0.000149778 -0.000361347 -0.000162674 13 1 -0.000190882 0.000359237 0.000130796 14 1 -0.000360401 -0.000229256 -0.000219106 15 1 -0.000380621 -0.000147520 0.000270480 16 1 0.000188876 -0.000359588 -0.000130910 17 1 -0.000150099 0.000362396 0.000161537 18 1 0.000194385 -0.000229830 0.000449915 ------------------------------------------------------------------- Cartesian Forces: Max 0.000841408 RMS 0.000386408 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000185( 1) -0.000838( 19) -0.000389( 37) 2 C -0.000386( 2) 0.000590( 20) 0.000707( 38) 3 C 0.000386( 3) -0.000829( 21) -0.000090( 39) 4 C -0.000180( 4) 0.000841( 22) 0.000386( 40) 5 C 0.000384( 5) -0.000588( 23) -0.000704( 41) 6 C -0.000389( 6) 0.000825( 24) 0.000092( 42) 7 H 0.000360( 7) 0.000230( 25) 0.000219( 43) 8 H 0.000190( 8) -0.000360( 26) -0.000131( 44) 9 H -0.000188( 9) 0.000358( 27) 0.000131( 45) 10 H 0.000381( 10) 0.000147( 28) -0.000272( 46) 11 H -0.000194( 11) 0.000230( 29) -0.000450( 47) 12 H 0.000150( 12) -0.000361( 30) -0.000163( 48) 13 H -0.000191( 13) 0.000359( 31) 0.000131( 49) 14 H -0.000360( 14) -0.000229( 32) -0.000219( 50) 15 H -0.000381( 15) -0.000148( 33) 0.000270( 51) 16 H 0.000189( 16) -0.000360( 34) -0.000131( 52) 17 H -0.000150( 17) 0.000362( 35) 0.000162( 53) 18 H 0.000194( 18) -0.000230( 36) 0.000450( 54) ------------------------------------------------------------------------ Internal Forces: Max 0.000841408 RMS 0.000386408 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 --- 0.00343 0.00353 0.00774 0.01379 0.01807 Eigenvalues --- 0.01830 0.04336 0.04347 0.04500 0.04742 Eigenvalues --- 0.04758 0.04931 0.05182 0.05212 0.06432 Eigenvalues --- 0.06580 0.06757 0.06769 0.08230 0.08253 Eigenvalues --- 0.09139 0.10528 0.10558 0.14869 0.15405 Eigenvalues --- 0.15434 0.17306 0.17311 0.19533 0.21198 Eigenvalues --- 0.22079 0.33278 0.33435 0.49417 0.49609 Eigenvalues --- 0.57875 0.65038 0.67904 0.67925 0.76256 Eigenvalues --- 0.76609 0.77047 0.82239 0.82572 0.85325 Eigenvalues --- 0.85384 0.85413 0.93080 Angle between quadratic step and forces= 64.41 degrees. Linear search not attempted -- first point. TrRot= 0.000001 0.000001 0.000001 -0.000004 0.000033 -0.000004 MatCor failed. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.13291 0.00018 0.00000 0.00387 0.00381 -2.12910 Y1 -1.10692 -0.00084 0.00000 -0.00282 -0.00280 -1.10973 Z1 -1.45227 -0.00039 0.00000 0.00030 0.00038 -1.45190 X2 -2.12237 -0.00039 0.00000 -0.00038 -0.00034 -2.12272 Y2 -1.12758 0.00059 0.00000 0.00459 0.00461 -1.12296 Z2 1.45163 0.00071 0.00000 0.00131 0.00138 1.45300 X3 0.58132 0.00039 0.00000 0.00123 0.00131 0.58263 Y3 -1.10691 -0.00083 0.00000 -0.00303 -0.00303 -1.10995 Z3 2.51388 -0.00009 0.00000 -0.00357 -0.00359 2.51029 X4 2.13294 -0.00018 0.00000 -0.00389 -0.00383 2.12911 Y4 1.10688 0.00084 0.00000 0.00287 0.00285 1.10973 Z4 1.45226 0.00039 0.00000 -0.00029 -0.00036 1.45190 X5 2.12237 0.00038 0.00000 0.00039 0.00035 2.12272 Y5 1.12759 -0.00059 0.00000 -0.00461 -0.00462 1.12297 Z5 -1.45164 -0.00070 0.00000 -0.00129 -0.00136 -1.45300 X6 -0.58134 -0.00039 0.00000 -0.00121 -0.00129 -0.58263 Y6 1.10693 0.00083 0.00000 0.00301 0.00302 1.10995 Z6 -2.51386 0.00009 0.00000 0.00355 0.00357 -2.51029 X7 -4.08070 0.00036 0.00000 0.00554 0.00546 -4.07524 Y7 -1.03036 0.00023 0.00000 -0.00408 -0.00405 -1.03441 Z7 -2.16498 0.00022 0.00000 -0.00109 -0.00096 -2.16594 X8 -1.32667 0.00019 0.00000 0.01002 0.00993 -1.31674 Y8 -2.89307 -0.00036 0.00000 -0.00222 -0.00220 -2.89527 Z8 -2.14512 -0.00013 0.00000 0.00313 0.00318 -2.14194 X9 -3.13585 -0.00019 0.00000 0.00300 0.00308 -3.13277 Y9 0.54942 0.00036 0.00000 0.00878 0.00880 0.55823 Z9 2.14537 0.00013 0.00000 -0.00118 -0.00108 2.14429 X10 -3.16430 0.00038 0.00000 -0.00052 -0.00047 -3.16477 Y10 -2.77481 0.00015 0.00000 0.00588 0.00591 -2.76890 Z10 2.16500 -0.00027 0.00000 0.00078 0.00089 2.16589 X11 0.54191 -0.00019 0.00000 0.00134 0.00148 0.54339 Y11 -1.03058 0.00023 0.00000 -0.00414 -0.00414 -1.03472 Z11 4.58767 -0.00045 0.00000 -0.00474 -0.00476 4.58291 X12 1.51962 0.00015 0.00000 0.00013 0.00017 1.51979 Y12 -2.89281 -0.00036 0.00000 -0.00273 -0.00274 -2.89555 Z12 2.01315 -0.00016 0.00000 -0.01032 -0.01037 2.00278 X13 1.32679 -0.00019 0.00000 -0.01014 -0.01005 1.31674 Y13 2.89306 0.00036 0.00000 0.00223 0.00222 2.89528 Z13 2.14515 0.00013 0.00000 -0.00316 -0.00320 2.14195 X14 4.08074 -0.00036 0.00000 -0.00558 -0.00550 4.07524 Y14 1.03024 -0.00023 0.00000 0.00421 0.00418 1.03441 Z14 2.16493 -0.00022 0.00000 0.00115 0.00102 2.16595 X15 3.16426 -0.00038 0.00000 0.00056 0.00051 3.16477 Y15 2.77487 -0.00015 0.00000 -0.00594 -0.00596 2.76891 Z15 -2.16496 0.00027 0.00000 -0.00083 -0.00093 -2.16589 X16 3.13584 0.00019 0.00000 -0.00300 -0.00307 3.13277 Y16 -0.54937 -0.00036 0.00000 -0.00883 -0.00886 -0.55823 Z16 -2.14546 -0.00013 0.00000 0.00127 0.00117 -2.14429 X17 -1.51966 -0.00015 0.00000 -0.00009 -0.00013 -1.51979 Y17 2.89279 0.00036 0.00000 0.00275 0.00276 2.89556 Z17 -2.01304 0.00016 0.00000 0.01021 0.01026 -2.00277 X18 -0.54197 0.00019 0.00000 -0.00128 -0.00142 -0.54339 Y18 1.03066 -0.00023 0.00000 0.00406 0.00406 1.03472 Z18 -4.58765 0.00045 0.00000 0.00473 0.00475 -4.58291 Item Value Threshold Converged? Maximum Force 0.000841 0.000450 NO RMS Force 0.000386 0.000300 NO Maximum Displacement 0.010371 0.001800 NO RMS Displacement 0.004359 0.001200 NO Predicted change in Energy=-1.966294D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C6H12|PCUSER|16-Dec-2010|0||# B3LYP/ 6-31G* POP=FULL GFPRINT FREQ=RAMAN||Cyclohexane||0,1|C,-1.1286895393,- 0.5857588003,-0.768509455|C,-1.1231119751,-0.5966871927,0.7681673691|C ,0.3076230468,-0.5857536743,1.3302872106|C,1.128701079,0.5857361605,0. 7685049698|C,1.1231075407,0.5966949513,-0.7681764439|C,-0.3076321005,0 .5857642939,-1.3302785233|H,-2.1594154953,-0.5452410529,-1.1456606463| H,-0.7020421742,-1.5309452961,-1.1351499632|H,-1.6594179987,0.29074252 15,1.1352800056|H,-1.6744742511,-1.4683659027,1.1456699297|H,0.2867675 604,-0.5453568647,2.427689068|H,0.804148841,-1.5308101128,1.0653121397 |H,0.7021060468,1.53094018,1.1351632997|H,2.1594352604,0.5451773455,1. 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File lengths (MBytes): RWF= 31 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Thu Dec 16 15:32:49 2010.