Entering Link 1 = C:\G09W\l1.exe PID= 8424. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), 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 FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: IA32W-G09RevD.01 24-Apr-2013 28-Nov-2017 ****************************************** %chk=H:\downloads\Year 3\Elective Comp- Transition States\Excerise 2\Exo\Reactan tMin_PM6_opt\CyclohexadieneMin_b3lyp_opt_MO.chk ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) pop=full geom=connectivity gfprint integral= grid=ultrafine ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.11379 -1.42504 0.06426 H -0.11562 -2.50619 0.18484 C -1.26019 -0.72622 0.104 H -2.21125 -1.22673 0.27196 C -1.26018 0.72624 -0.104 H -2.21123 1.22676 -0.27196 C -0.11377 1.42504 -0.06426 H -0.11559 2.50619 -0.18483 C 1.19535 0.73147 0.23945 C 1.19534 -0.73149 -0.23945 H 2.03693 1.27225 -0.20918 H 2.03691 -1.27228 0.20917 H 1.36161 0.76283 1.33014 H 1.3616 -0.76284 -1.33015 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0879 estimate D2E/DX2 ! ! R2 R(1,3) 1.3432 estimate D2E/DX2 ! ! R3 R(1,10) 1.5123 estimate D2E/DX2 ! ! R4 R(3,4) 1.0878 estimate D2E/DX2 ! ! R5 R(3,5) 1.4673 estimate D2E/DX2 ! ! R6 R(5,6) 1.0878 estimate D2E/DX2 ! ! R7 R(5,7) 1.3432 estimate D2E/DX2 ! ! R8 R(7,8) 1.0879 estimate D2E/DX2 ! ! R9 R(7,9) 1.5123 estimate D2E/DX2 ! ! R10 R(9,10) 1.5393 estimate D2E/DX2 ! ! R11 R(9,11) 1.0963 estimate D2E/DX2 ! ! R12 R(9,13) 1.1037 estimate D2E/DX2 ! ! R13 R(10,12) 1.0963 estimate D2E/DX2 ! ! R14 R(10,14) 1.1037 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.8199 estimate D2E/DX2 ! ! A2 A(2,1,10) 118.6527 estimate D2E/DX2 ! ! A3 A(3,1,10) 120.4089 estimate D2E/DX2 ! ! A4 A(1,3,4) 120.7579 estimate D2E/DX2 ! ! A5 A(1,3,5) 120.718 estimate D2E/DX2 ! ! A6 A(4,3,5) 118.5138 estimate D2E/DX2 ! ! A7 A(3,5,6) 118.5137 estimate D2E/DX2 ! ! A8 A(3,5,7) 120.718 estimate D2E/DX2 ! ! A9 A(6,5,7) 120.7579 estimate D2E/DX2 ! ! A10 A(5,7,8) 120.8199 estimate D2E/DX2 ! ! A11 A(5,7,9) 120.409 estimate D2E/DX2 ! ! A12 A(8,7,9) 118.6527 estimate D2E/DX2 ! ! A13 A(7,9,10) 111.924 estimate D2E/DX2 ! ! A14 A(7,9,11) 110.8606 estimate D2E/DX2 ! ! A15 A(7,9,13) 108.4103 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.9672 estimate D2E/DX2 ! ! A17 A(10,9,13) 109.5374 estimate D2E/DX2 ! ! A18 A(11,9,13) 105.9456 estimate D2E/DX2 ! ! A19 A(1,10,9) 111.9241 estimate D2E/DX2 ! ! A20 A(1,10,12) 110.8607 estimate D2E/DX2 ! ! A21 A(1,10,14) 108.4102 estimate D2E/DX2 ! ! A22 A(9,10,12) 109.9673 estimate D2E/DX2 ! ! A23 A(9,10,14) 109.5372 estimate D2E/DX2 ! ! A24 A(12,10,14) 105.9456 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 0.8917 estimate D2E/DX2 ! ! D2 D(2,1,3,5) -177.9219 estimate D2E/DX2 ! ! D3 D(10,1,3,4) 176.8819 estimate D2E/DX2 ! ! D4 D(10,1,3,5) -1.9318 estimate D2E/DX2 ! ! D5 D(2,1,10,9) -153.8902 estimate D2E/DX2 ! ! D6 D(2,1,10,12) -30.7078 estimate D2E/DX2 ! ! D7 D(2,1,10,14) 85.1856 estimate D2E/DX2 ! ! D8 D(3,1,10,9) 30.0338 estimate D2E/DX2 ! ! D9 D(3,1,10,12) 153.2163 estimate D2E/DX2 ! ! D10 D(3,1,10,14) -90.8904 estimate D2E/DX2 ! ! D11 D(1,3,5,6) 167.3936 estimate D2E/DX2 ! ! D12 D(1,3,5,7) -13.7671 estimate D2E/DX2 ! ! D13 D(4,3,5,6) -11.4462 estimate D2E/DX2 ! ! D14 D(4,3,5,7) 167.3931 estimate D2E/DX2 ! ! D15 D(3,5,7,8) -177.9213 estimate D2E/DX2 ! ! D16 D(3,5,7,9) -1.9317 estimate D2E/DX2 ! ! D17 D(6,5,7,8) 0.8918 estimate D2E/DX2 ! ! D18 D(6,5,7,9) 176.8814 estimate D2E/DX2 ! ! D19 D(5,7,9,10) 30.0337 estimate D2E/DX2 ! ! D20 D(5,7,9,11) 153.2158 estimate D2E/DX2 ! ! D21 D(5,7,9,13) -90.8908 estimate D2E/DX2 ! ! D22 D(8,7,9,10) -153.8908 estimate D2E/DX2 ! ! D23 D(8,7,9,11) -30.7087 estimate D2E/DX2 ! ! D24 D(8,7,9,13) 85.1846 estimate D2E/DX2 ! ! D25 D(7,9,10,1) -42.1434 estimate D2E/DX2 ! ! D26 D(7,9,10,12) -165.8295 estimate D2E/DX2 ! ! D27 D(7,9,10,14) 78.1255 estimate D2E/DX2 ! ! D28 D(11,9,10,1) -165.8292 estimate D2E/DX2 ! ! D29 D(11,9,10,12) 70.4848 estimate D2E/DX2 ! ! D30 D(11,9,10,14) -45.5602 estimate D2E/DX2 ! ! D31 D(13,9,10,1) 78.1257 estimate D2E/DX2 ! ! D32 D(13,9,10,12) -45.5603 estimate D2E/DX2 ! ! D33 D(13,9,10,14) -161.6053 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 81 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.113785 -1.425039 0.064261 2 1 0 -0.115620 -2.506191 0.184837 3 6 0 -1.260186 -0.726222 0.103997 4 1 0 -2.211248 -1.226727 0.271963 5 6 0 -1.260176 0.726238 -0.103999 6 1 0 -2.211233 1.226756 -0.271958 7 6 0 -0.113766 1.425040 -0.064261 8 1 0 -0.115589 2.506193 -0.184827 9 6 0 1.195349 0.731472 0.239447 10 6 0 1.195339 -0.731487 -0.239447 11 1 0 2.036926 1.272249 -0.209178 12 1 0 2.036911 -1.272277 0.209172 13 1 0 1.361611 0.762825 1.330144 14 1 0 1.361596 -0.762837 -1.330145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087856 0.000000 3 C 1.343190 2.117748 0.000000 4 H 2.117031 2.456883 1.087767 0.000000 5 C 2.443464 3.441225 1.467277 2.204531 0.000000 6 H 3.397697 4.305247 2.204531 2.513052 1.087767 7 C 2.852975 3.939115 2.443464 3.397697 1.343190 8 H 3.939116 5.025997 3.441225 4.305245 2.117747 9 C 2.528846 3.493434 2.858823 3.929441 2.479433 10 C 1.512302 2.246821 2.479432 3.480178 2.858822 11 H 3.460591 4.366384 3.868192 4.952107 3.343662 12 H 2.160979 2.481235 3.343664 4.248867 3.868194 13 H 2.926773 3.765688 3.254922 4.224143 2.988624 14 H 2.135329 2.741646 2.988619 3.942988 3.254914 6 7 8 9 10 6 H 0.000000 7 C 2.117032 0.000000 8 H 2.456883 1.087856 0.000000 9 C 3.480178 1.512302 2.246820 0.000000 10 C 3.929441 2.528845 3.493435 1.539347 0.000000 11 H 4.248866 2.160977 2.481236 1.096338 2.173509 12 H 4.952109 3.460592 4.366386 2.173512 1.096338 13 H 3.942991 2.135329 2.741640 1.103742 2.173530 14 H 4.224139 2.926766 3.765685 2.173526 1.103742 11 12 13 14 11 H 0.000000 12 H 2.578688 0.000000 13 H 1.756438 2.419555 0.000000 14 H 2.419548 1.756439 3.066722 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.113798 -1.425038 -0.064261 2 1 0 0.115642 -2.506190 -0.184837 3 6 0 1.260193 -0.726211 -0.103997 4 1 0 2.211259 -1.226707 -0.271963 5 6 0 1.260170 0.726249 0.103999 6 1 0 2.211222 1.226776 0.271958 7 6 0 0.113753 1.425041 0.064261 8 1 0 0.115567 2.506194 0.184827 9 6 0 -1.195355 0.731461 -0.239447 10 6 0 -1.195332 -0.731498 0.239447 11 1 0 -2.036937 1.272231 0.209178 12 1 0 -2.036900 -1.272295 -0.209172 13 1 0 -1.361618 0.762813 -1.330144 14 1 0 -1.361589 -0.762849 1.330145 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0551371 5.0412141 2.6738385 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 0.215046540714 -2.692931660602 -0.121435862819 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 0.215046540714 -2.692931660602 -0.121435862819 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 0.215046540714 -2.692931660602 -0.121435862819 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 0.215046540714 -2.692931660602 -0.121435862819 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 0.218532306185 -4.736012817792 -0.349291481017 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 6 S 1 bf 17 - 17 0.218532306185 -4.736012817792 -0.349291481017 0.1612777588D+00 0.1000000000D+01 Atom C3 Shell 7 S 6 bf 18 - 18 2.381418758274 -1.372339702186 -0.196526020435 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 8 SP 3 bf 19 - 22 2.381418758274 -1.372339702186 -0.196526020435 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 9 SP 1 bf 23 - 26 2.381418758274 -1.372339702186 -0.196526020435 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 10 D 1 bf 27 - 32 2.381418758274 -1.372339702186 -0.196526020435 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 11 S 3 bf 33 - 33 4.178673861093 -2.318141142329 -0.513935760071 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 12 S 1 bf 34 - 34 4.178673861093 -2.318141142329 -0.513935760071 0.1612777588D+00 0.1000000000D+01 Atom C5 Shell 13 S 6 bf 35 - 35 2.381375520592 1.372411916510 0.196529456301 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 14 SP 3 bf 36 - 39 2.381375520592 1.372411916510 0.196529456301 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 15 SP 1 bf 40 - 43 2.381375520592 1.372411916510 0.196529456301 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 16 D 1 bf 44 - 49 2.381375520592 1.372411916510 0.196529456301 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 4.178604399571 2.318269798928 0.513925967854 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 4.178604399571 2.318269798928 0.513925967854 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 19 S 6 bf 52 - 52 0.214962874105 2.692937105956 0.121435519232 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 20 SP 3 bf 53 - 56 0.214962874105 2.692937105956 0.121435519232 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 21 SP 1 bf 57 - 60 0.214962874105 2.692937105956 0.121435519232 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 22 D 1 bf 61 - 66 0.214962874105 2.692937105956 0.121435519232 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 0.218389726812 4.736020214174 0.349272240170 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 0.218389726812 4.736020214174 0.349272240170 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 25 S 6 bf 69 - 69 -2.258894329392 1.382261593239 -0.452489425134 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 26 SP 3 bf 70 - 73 -2.258894329392 1.382261593239 -0.452489425134 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 27 SP 1 bf 74 - 77 -2.258894329392 1.382261593239 -0.452489425134 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 28 D 1 bf 78 - 83 -2.258894329392 1.382261593239 -0.452489425134 0.8000000000D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 -2.258850915767 -1.382330260125 0.452489081548 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C10 Shell 30 SP 3 bf 85 - 88 -2.258850915767 -1.382330260125 0.452489081548 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C10 Shell 31 SP 1 bf 89 - 92 -2.258850915767 -1.382330260125 0.452489081548 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 -2.258850915767 -1.382330260125 0.452489081548 0.8000000000D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -3.849253441441 2.404167918959 0.395288961231 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 -3.849253441441 2.404167918959 0.395288961231 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -3.849182454214 -2.404289358607 -0.395277966461 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 -3.849182454214 -2.404289358607 -0.395277966461 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -2.573084501101 1.441507390451 -2.513608049094 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 -2.573084501101 1.441507390451 -2.513608049094 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -2.573030588064 -1.441575960535 2.513609595234 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 -2.573030588064 -1.441575960535 2.513609595234 0.1612777588D+00 0.1000000000D+01 There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5645007932 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.41D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17061278. 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(RB3LYP) = -233.418911633 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0102 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18492 -10.18472 -10.18127 -10.18126 -10.17872 Alpha occ. eigenvalues -- -10.17840 -0.83033 -0.73485 -0.73435 -0.61258 Alpha occ. eigenvalues -- -0.58242 -0.50042 -0.48281 -0.43744 -0.41431 Alpha occ. eigenvalues -- -0.40958 -0.38584 -0.36467 -0.32813 -0.31321 Alpha occ. eigenvalues -- -0.29946 -0.20555 Alpha virt. eigenvalues -- -0.01707 0.08746 0.09761 0.13978 0.14119 Alpha virt. eigenvalues -- 0.15340 0.16852 0.17391 0.19455 0.21217 Alpha virt. eigenvalues -- 0.23463 0.25644 0.26981 0.34224 0.40899 Alpha virt. eigenvalues -- 0.48254 0.48778 0.53093 0.55216 0.58233 Alpha virt. eigenvalues -- 0.58613 0.60165 0.60877 0.63744 0.64319 Alpha virt. eigenvalues -- 0.64838 0.66198 0.72457 0.73461 0.76574 Alpha virt. eigenvalues -- 0.83399 0.85030 0.85170 0.86527 0.87667 Alpha virt. eigenvalues -- 0.90949 0.91250 0.94334 0.95279 0.96503 Alpha virt. eigenvalues -- 1.06351 1.06649 1.08624 1.16681 1.25071 Alpha virt. eigenvalues -- 1.34546 1.38584 1.41081 1.50867 1.51745 Alpha virt. eigenvalues -- 1.57896 1.59834 1.70373 1.72751 1.85287 Alpha virt. eigenvalues -- 1.86111 1.90194 1.93370 1.94366 2.00737 Alpha virt. eigenvalues -- 2.03657 2.05492 2.18146 2.18780 2.22637 Alpha virt. eigenvalues -- 2.23838 2.32812 2.38327 2.38966 2.52032 Alpha virt. eigenvalues -- 2.53049 2.56006 2.60916 2.67942 2.69192 Alpha virt. eigenvalues -- 2.74457 2.94612 3.17519 4.09921 4.16102 Alpha virt. eigenvalues -- 4.17207 4.37322 4.38665 4.60254 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18492 -10.18472 -10.18127 -10.18126 -10.17872 1 1 C 1S 0.02261 0.02469 0.68911 0.69743 -0.11375 2 2S 0.00083 0.00112 0.03428 0.03470 -0.00613 3 2PX 0.00013 0.00007 -0.00007 -0.00010 -0.00020 4 2PY -0.00013 0.00001 0.00011 0.00011 -0.00021 5 2PZ -0.00001 -0.00003 0.00002 0.00005 -0.00002 6 3S 0.00313 0.00424 -0.01044 -0.01078 0.00523 7 3PX -0.00192 -0.00161 -0.00001 0.00002 0.00117 8 3PY 0.00130 0.00170 -0.00187 -0.00164 0.00153 9 3PZ 0.00036 0.00042 -0.00038 -0.00025 0.00013 10 4XX -0.00050 -0.00047 -0.00635 -0.00650 0.00087 11 4YY -0.00030 -0.00034 -0.00643 -0.00651 0.00094 12 4ZZ -0.00040 -0.00031 -0.00662 -0.00668 0.00096 13 4XY 0.00007 0.00012 0.00011 0.00009 -0.00001 14 4XZ 0.00003 0.00006 -0.00001 -0.00003 0.00002 15 4YZ -0.00005 0.00004 0.00001 0.00002 0.00001 16 2 H 1S -0.00007 -0.00005 -0.00031 -0.00028 0.00003 17 2S 0.00037 0.00020 0.00095 0.00110 0.00009 18 3 C 1S 0.00111 0.00183 0.11294 0.10179 0.69255 19 2S -0.00011 0.00019 0.00512 0.00471 0.03442 20 2PX 0.00011 -0.00001 0.00022 0.00023 -0.00009 21 2PY -0.00001 0.00005 0.00003 0.00019 -0.00008 22 2PZ 0.00000 -0.00005 -0.00003 0.00000 0.00000 23 3S 0.00037 -0.00226 0.00253 0.00301 -0.00822 24 3PX -0.00016 0.00101 -0.00164 -0.00204 0.00130 25 3PY -0.00034 -0.00138 -0.00028 -0.00033 0.00074 26 3PZ -0.00002 -0.00014 0.00022 0.00018 -0.00014 27 4XX 0.00000 0.00005 -0.00122 -0.00114 -0.00652 28 4YY 0.00001 0.00001 -0.00128 -0.00114 -0.00680 29 4ZZ -0.00011 0.00004 -0.00123 -0.00107 -0.00677 30 4XY 0.00004 0.00000 -0.00007 0.00000 0.00006 31 4XZ -0.00001 -0.00003 0.00000 -0.00001 -0.00004 32 4YZ 0.00001 0.00002 -0.00001 -0.00001 -0.00003 33 4 H 1S -0.00004 -0.00007 -0.00006 -0.00002 -0.00031 34 2S 0.00013 -0.00033 0.00051 0.00042 0.00116 35 5 C 1S 0.00111 -0.00183 0.11389 -0.10073 0.69279 36 2S -0.00011 -0.00019 0.00517 -0.00466 0.03443 37 2PX 0.00011 0.00001 0.00022 -0.00023 -0.00009 38 2PY 0.00001 0.00005 -0.00003 0.00019 0.00008 39 2PZ 0.00000 -0.00005 0.00003 0.00000 0.00000 40 3S 0.00037 0.00226 0.00256 -0.00299 -0.00823 41 3PX -0.00016 -0.00101 -0.00166 0.00202 0.00130 42 3PY 0.00034 -0.00138 0.00028 -0.00033 -0.00074 43 3PZ 0.00002 -0.00014 -0.00023 0.00017 0.00014 44 4XX 0.00000 -0.00005 -0.00123 0.00113 -0.00652 45 4YY 0.00001 -0.00001 -0.00129 0.00113 -0.00680 46 4ZZ -0.00011 -0.00004 -0.00124 0.00106 -0.00677 47 4XY -0.00004 0.00000 0.00007 0.00000 -0.00006 48 4XZ 0.00001 -0.00003 0.00000 -0.00001 0.00004 49 4YZ 0.00001 -0.00002 -0.00001 0.00001 -0.00003 50 6 H 1S -0.00004 0.00007 -0.00006 0.00002 -0.00031 51 2S 0.00013 0.00033 0.00051 -0.00041 0.00116 52 7 C 1S 0.02261 -0.02469 0.69562 -0.69093 -0.11379 53 2S 0.00083 -0.00112 0.03460 -0.03438 -0.00613 54 2PX 0.00013 -0.00007 -0.00008 0.00010 -0.00020 55 2PY 0.00013 0.00001 -0.00011 0.00010 0.00021 56 2PZ 0.00001 -0.00003 -0.00002 0.00005 0.00002 57 3S 0.00313 -0.00424 -0.01054 0.01068 0.00523 58 3PX -0.00192 0.00161 -0.00001 -0.00002 0.00117 59 3PY -0.00130 0.00170 0.00188 -0.00162 -0.00153 60 3PZ -0.00036 0.00042 0.00038 -0.00025 -0.00013 61 4XX -0.00050 0.00047 -0.00641 0.00644 0.00087 62 4YY -0.00030 0.00034 -0.00649 0.00645 0.00094 63 4ZZ -0.00040 0.00031 -0.00668 0.00662 0.00096 64 4XY -0.00007 0.00012 -0.00011 0.00008 0.00001 65 4XZ -0.00003 0.00006 0.00001 -0.00003 -0.00002 66 4YZ -0.00005 -0.00004 0.00001 -0.00002 0.00001 67 8 H 1S -0.00007 0.00005 -0.00031 0.00028 0.00003 68 2S 0.00037 -0.00020 0.00096 -0.00109 0.00009 69 9 C 1S 0.70176 -0.70182 -0.02282 0.02472 0.00255 70 2S 0.03531 -0.03572 -0.00137 0.00123 0.00008 71 2PX 0.00008 -0.00004 -0.00019 0.00010 -0.00006 72 2PY 0.00001 0.00005 0.00006 0.00013 -0.00001 73 2PZ -0.00004 -0.00003 0.00000 0.00012 0.00002 74 3S -0.01091 0.01837 0.00281 -0.00301 -0.00067 75 3PX -0.00104 0.00116 0.00164 -0.00116 -0.00021 76 3PY -0.00112 -0.00207 0.00004 -0.00056 -0.00004 77 3PZ 0.00020 0.00101 -0.00014 -0.00065 -0.00015 78 4XX -0.00642 0.00622 -0.00002 -0.00001 0.00004 79 4YY -0.00661 0.00607 0.00003 -0.00005 0.00001 80 4ZZ -0.00635 0.00616 0.00013 -0.00021 -0.00004 81 4XY -0.00006 0.00002 -0.00014 0.00010 0.00004 82 4XZ -0.00003 0.00006 -0.00006 0.00004 0.00003 83 4YZ 0.00011 0.00003 -0.00006 0.00002 0.00002 84 10 C 1S 0.70171 0.70187 -0.02259 -0.02493 0.00255 85 2S 0.03531 0.03572 -0.00136 -0.00125 0.00008 86 2PX 0.00008 0.00004 -0.00019 -0.00010 -0.00006 87 2PY -0.00001 0.00005 -0.00006 0.00013 0.00001 88 2PZ 0.00004 -0.00003 0.00000 0.00012 -0.00002 89 3S -0.01091 -0.01837 0.00279 0.00304 -0.00067 90 3PX -0.00104 -0.00116 0.00163 0.00117 -0.00021 91 3PY 0.00112 -0.00207 -0.00003 -0.00056 0.00004 92 3PZ -0.00020 0.00101 0.00015 -0.00065 0.00015 93 4XX -0.00642 -0.00622 -0.00002 0.00001 0.00004 94 4YY -0.00661 -0.00607 0.00003 0.00005 0.00001 95 4ZZ -0.00634 -0.00616 0.00012 0.00021 -0.00004 96 4XY 0.00006 0.00002 0.00014 0.00010 -0.00004 97 4XZ 0.00003 0.00006 0.00006 0.00004 -0.00003 98 4YZ 0.00011 -0.00003 -0.00006 -0.00002 0.00002 99 11 H 1S -0.00008 -0.00015 0.00000 0.00009 0.00002 100 2S 0.00174 -0.00209 0.00044 0.00025 0.00012 101 12 H 1S -0.00008 0.00015 0.00000 -0.00009 0.00002 102 2S 0.00174 0.00209 0.00044 -0.00024 0.00012 103 13 H 1S -0.00006 -0.00022 -0.00025 0.00008 0.00000 104 2S 0.00211 -0.00196 0.00015 -0.00040 -0.00006 105 14 H 1S -0.00006 0.00022 -0.00024 -0.00008 0.00000 106 2S 0.00211 0.00196 0.00014 0.00040 -0.00006 6 7 8 9 10 O O O O O Eigenvalues -- -10.17840 -0.83033 -0.73485 -0.73435 -0.61258 1 1 C 1S -0.10164 -0.09271 0.01524 0.12679 -0.01450 2 2S -0.00549 0.17663 -0.03002 -0.24689 0.02810 3 2PX -0.00015 0.01119 -0.10978 -0.02206 0.16971 4 2PY -0.00014 0.05461 -0.01065 -0.02040 0.00576 5 2PZ 0.00001 0.00628 0.01059 -0.00576 -0.03161 6 3S 0.00800 0.11312 -0.02387 -0.19781 0.04091 7 3PX 0.00095 -0.00120 -0.01981 0.00003 0.04194 8 3PY 0.00296 0.00356 -0.00227 0.00033 0.00748 9 3PZ 0.00020 0.00043 0.00184 -0.00085 -0.00807 10 4XX 0.00065 0.00303 0.00195 -0.00255 -0.00214 11 4YY 0.00076 0.00222 -0.00019 -0.00092 0.00024 12 4ZZ 0.00087 -0.00972 0.00191 0.01192 -0.00209 13 4XY -0.00005 0.00075 -0.00968 -0.00131 0.00817 14 4XZ 0.00003 -0.00182 -0.00154 0.00232 0.00231 15 4YZ -0.00001 0.00156 0.00077 -0.00205 -0.00181 16 2 H 1S 0.00006 0.03672 -0.00652 -0.07585 0.00977 17 2S 0.00021 0.00377 -0.00150 -0.01736 0.00452 18 3 C 1S 0.69492 -0.09470 0.10590 0.07315 -0.07805 19 2S 0.03506 0.18075 -0.20691 -0.14545 0.15890 20 2PX -0.00018 -0.05350 -0.00088 0.06344 -0.00990 21 2PY 0.00030 0.02013 -0.03758 0.08558 -0.09619 22 2PZ 0.00005 0.00798 -0.00638 0.00081 -0.01611 23 3S -0.01718 0.11807 -0.15157 -0.09247 0.11541 24 3PX 0.00371 -0.00463 -0.00866 -0.01141 0.02716 25 3PY -0.00300 0.00393 -0.00714 0.02162 -0.03016 26 3PZ -0.00070 0.00060 -0.00036 0.00230 -0.00818 27 4XX -0.00624 0.00269 0.00131 -0.00646 0.00335 28 4YY -0.00607 0.00293 -0.00518 0.00708 -0.00684 29 4ZZ -0.00651 -0.01015 0.01032 0.00654 -0.00636 30 4XY 0.00015 0.00048 0.00094 -0.00507 -0.00047 31 4XZ 0.00001 -0.00140 0.00130 0.00131 -0.00073 32 4YZ 0.00008 0.00180 -0.00266 0.00033 -0.00010 33 4 H 1S -0.00029 0.03725 -0.06327 -0.04171 0.07654 34 2S 0.00046 0.00410 -0.01426 -0.00201 0.02250 35 5 C 1S -0.69467 -0.09470 0.10588 -0.07317 0.07805 36 2S -0.03504 0.18075 -0.20688 0.14549 -0.15890 37 2PX 0.00018 -0.05350 -0.00089 -0.06344 0.00990 38 2PY 0.00030 -0.02013 0.03759 0.08557 -0.09619 39 2PZ 0.00005 -0.00798 0.00638 0.00080 -0.01611 40 3S 0.01718 0.11807 -0.15155 0.09250 -0.11541 41 3PX -0.00371 -0.00463 -0.00866 0.01141 -0.02716 42 3PY -0.00300 -0.00393 0.00714 0.02162 -0.03016 43 3PZ -0.00070 -0.00060 0.00037 0.00230 -0.00818 44 4XX 0.00623 0.00269 0.00131 0.00646 -0.00335 45 4YY 0.00607 0.00293 -0.00518 -0.00708 0.00684 46 4ZZ 0.00651 -0.01015 0.01031 -0.00654 0.00636 47 4XY 0.00015 -0.00048 -0.00094 -0.00507 -0.00047 48 4XZ 0.00001 0.00140 -0.00130 0.00131 -0.00073 49 4YZ -0.00008 0.00180 -0.00266 -0.00033 0.00010 50 6 H 1S 0.00029 0.03725 -0.06326 0.04172 -0.07654 51 2S -0.00046 0.00410 -0.01426 0.00202 -0.02250 52 7 C 1S 0.10160 -0.09271 0.01521 -0.12680 0.01450 53 2S 0.00549 0.17663 -0.02997 0.24689 -0.02810 54 2PX 0.00015 0.01119 -0.10978 0.02209 -0.16971 55 2PY -0.00014 -0.05461 0.01064 -0.02040 0.00575 56 2PZ 0.00001 -0.00628 -0.01059 -0.00576 -0.03161 57 3S -0.00799 0.11312 -0.02383 0.19782 -0.04091 58 3PX -0.00095 -0.00120 -0.01981 -0.00003 -0.04194 59 3PY 0.00296 -0.00356 0.00226 0.00033 0.00748 60 3PZ 0.00020 -0.00043 -0.00184 -0.00085 -0.00807 61 4XX -0.00065 0.00303 0.00195 0.00255 0.00214 62 4YY -0.00076 0.00222 -0.00019 0.00092 -0.00024 63 4ZZ -0.00087 -0.00972 0.00191 -0.01192 0.00209 64 4XY -0.00005 -0.00075 0.00968 -0.00131 0.00817 65 4XZ 0.00003 0.00182 0.00154 0.00232 0.00231 66 4YZ 0.00001 0.00156 0.00077 0.00205 0.00181 67 8 H 1S -0.00006 0.03672 -0.00650 0.07586 -0.00977 68 2S -0.00021 0.00377 -0.00150 0.01736 -0.00452 69 9 C 1S -0.00185 -0.08896 -0.11097 -0.06270 -0.10244 70 2S -0.00027 0.16571 0.21509 0.12103 0.20644 71 2PX 0.00004 0.03692 -0.02491 0.04251 -0.01913 72 2PY 0.00000 -0.01990 -0.04049 0.06398 0.09808 73 2PZ -0.00001 0.01379 0.01050 0.00031 -0.04010 74 3S 0.00313 0.13096 0.18364 0.10486 0.20503 75 3PX 0.00096 0.00842 -0.01145 0.00690 -0.00977 76 3PY -0.00038 -0.00474 -0.00566 0.01381 0.03519 77 3PZ 0.00051 -0.00132 0.00140 -0.00218 -0.01681 78 4XX -0.00009 0.00171 -0.00511 0.00600 0.00011 79 4YY -0.00005 0.00110 0.00325 -0.00634 -0.01019 80 4ZZ -0.00003 -0.00288 0.00018 -0.00083 0.00339 81 4XY 0.00000 0.00029 -0.00218 0.00385 -0.00312 82 4XZ 0.00002 0.00126 -0.00145 0.00135 -0.00163 83 4YZ -0.00004 -0.00109 -0.00195 0.00304 0.00531 84 10 C 1S 0.00185 -0.08896 -0.11096 0.06273 0.10244 85 2S 0.00027 0.16571 0.21506 -0.12107 -0.20644 86 2PX -0.00004 0.03692 -0.02492 -0.04251 0.01913 87 2PY 0.00000 0.01990 0.04050 0.06397 0.09808 88 2PZ -0.00001 -0.01379 -0.01050 0.00031 -0.04010 89 3S -0.00313 0.13096 0.18362 -0.10490 -0.20503 90 3PX -0.00096 0.00842 -0.01145 -0.00690 0.00977 91 3PY -0.00038 0.00474 0.00567 0.01381 0.03519 92 3PZ 0.00051 0.00132 -0.00140 -0.00218 -0.01681 93 4XX 0.00009 0.00171 -0.00511 -0.00599 -0.00011 94 4YY 0.00005 0.00110 0.00325 0.00634 0.01019 95 4ZZ 0.00003 -0.00288 0.00018 0.00083 -0.00339 96 4XY 0.00000 -0.00029 0.00218 0.00385 -0.00312 97 4XZ 0.00002 -0.00126 0.00145 0.00135 -0.00163 98 4YZ 0.00004 -0.00109 -0.00195 -0.00304 -0.00531 99 11 H 1S -0.00007 0.04003 0.07234 0.03992 0.09787 100 2S -0.00016 0.00579 0.01530 0.00891 0.03809 101 12 H 1S 0.00007 0.04003 0.07233 -0.03994 -0.09787 102 2S 0.00016 0.00579 0.01530 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Eigenvalues -- 1.72751 1.85287 1.86111 1.90194 1.93370 1 1 C 1S -0.00272 -0.01424 -0.01576 0.02762 -0.00181 2 2S -0.28219 -0.01405 -0.04560 0.24762 -0.31084 3 2PX 0.17398 0.01546 -0.03492 0.00101 0.13009 4 2PY -0.02866 -0.05904 0.12454 0.01184 -0.03118 5 2PZ -0.00237 -0.02300 -0.02246 0.00997 -0.03568 6 3S 0.68364 0.16694 1.61379 -0.90517 0.49407 7 3PX -0.41561 -0.17217 -0.07901 0.49646 -0.31851 8 3PY 0.37875 -0.23061 1.53489 -0.63559 0.52525 9 3PZ 0.11405 0.23656 0.28758 -0.13115 0.12279 10 4XX 0.13994 -0.22897 0.08465 -0.20962 0.29312 11 4YY 0.00490 0.29082 -0.34284 0.01644 -0.26303 12 4ZZ -0.13100 -0.07865 0.24610 0.25352 -0.05228 13 4XY -0.31456 0.04166 0.23127 -0.09743 -0.29149 14 4XZ -0.06389 -0.21734 -0.10260 -0.07596 -0.17907 15 4YZ 0.00634 0.27106 0.09952 0.01044 0.11764 16 2 H 1S 0.05108 -0.33888 0.44158 -0.08082 0.25019 17 2S 0.04276 -0.06059 0.34722 -0.14447 0.08424 18 3 C 1S 0.00388 -0.01493 0.02207 0.01173 -0.00575 19 2S -0.15117 0.02175 0.16943 0.33501 0.16915 20 2PX 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0.35529 0.05607 0.49072 12 4ZZ -0.36982 -0.37187 -0.02427 -0.08779 0.19488 13 4XY 0.02924 0.36457 0.71629 0.67298 0.03202 14 4XZ -0.00999 0.02229 0.13949 0.04579 0.16743 15 4YZ 0.12054 -0.02311 0.00473 -0.10199 0.02273 16 2 H 1S -0.14765 0.19975 -0.17570 -0.03483 -0.22477 17 2S 0.24642 -0.01963 0.08367 -0.02723 -0.03527 18 3 C 1S 0.04316 0.02455 0.02478 -0.00561 -0.06885 19 2S 0.17507 -0.14732 -0.12674 -0.13343 0.12452 20 2PX 0.12407 0.37552 0.23987 0.30283 -0.09639 21 2PY 0.13847 0.31781 0.01358 0.35998 0.04079 22 2PZ -0.01323 0.00271 -0.03281 0.01326 0.02548 23 3S -2.09679 -0.94338 -1.05573 0.01086 2.08177 24 3PX 1.34634 0.45247 0.44059 0.82652 -0.83826 25 3PY -0.04745 0.18415 0.47843 1.51769 0.75920 26 3PZ -0.14152 -0.05023 -0.03182 0.18263 0.17124 27 4XX -0.43888 -0.12570 -0.52467 -0.62330 -0.35891 28 4YY 0.17923 -0.18095 0.26242 0.51614 0.48627 29 4ZZ 0.31756 0.24979 0.17423 0.05207 -0.32930 30 4XY -0.20395 -0.44669 -0.15807 -0.51984 0.64331 31 4XZ 0.11667 0.06731 0.11382 -0.02463 0.09485 32 4YZ 0.03494 0.15379 0.02026 0.11084 0.10117 33 4 H 1S 0.07234 -0.08627 0.15678 -0.02784 0.29322 34 2S -0.27497 -0.03616 -0.11010 0.01408 0.08906 35 5 C 1S -0.04316 0.02455 0.02478 0.00561 0.06885 36 2S -0.17507 -0.14732 -0.12675 0.13343 -0.12452 37 2PX -0.12407 0.37553 0.23987 -0.30284 0.09639 38 2PY 0.13846 -0.31780 -0.01357 0.35997 0.04080 39 2PZ -0.01323 -0.00271 0.03281 0.01326 0.02548 40 3S 2.09678 -0.94341 -1.05572 -0.01085 -2.08177 41 3PX -1.34634 0.45250 0.44059 -0.82657 0.83824 42 3PY -0.04749 -0.18414 -0.47841 1.51766 0.75923 43 3PZ -0.14152 0.05023 0.03182 0.18262 0.17124 44 4XX 0.43889 -0.12573 -0.52468 0.62333 0.35888 45 4YY -0.17925 -0.18093 0.26243 -0.51617 -0.48624 46 4ZZ -0.31756 0.24980 0.17423 -0.05207 0.32930 47 4XY -0.20392 0.44669 0.15804 -0.51979 0.64334 48 4XZ 0.11667 -0.06732 -0.11382 -0.02463 0.09485 49 4YZ -0.03493 0.15379 0.02026 -0.11084 -0.10116 50 6 H 1S -0.07235 -0.08627 0.15678 0.02784 -0.29322 51 2S 0.27497 -0.03616 -0.11010 -0.01408 -0.08906 52 7 C 1S 0.05542 -0.04870 0.01036 0.00077 -0.04236 53 2S 0.03669 0.17423 0.02890 -0.20478 0.07116 54 2PX -0.14545 0.26527 0.33594 -0.40756 0.19722 55 2PY 0.19899 -0.19969 -0.07921 0.19590 -0.08628 56 2PZ 0.01222 -0.01305 0.02638 -0.02094 0.00511 57 3S -2.47417 1.09260 0.24909 -0.62192 1.60338 58 3PX -0.07851 0.46515 1.06704 -1.32738 -0.20296 59 3PY 0.93338 -0.43788 -0.04595 -0.01292 -0.79313 60 3PZ 0.17290 -0.04099 0.09391 -0.26685 -0.12193 61 4XX -0.20734 0.69301 -0.20776 -0.12702 0.60763 62 4YY -0.20412 -0.40973 0.35525 -0.05603 -0.49072 63 4ZZ 0.36981 -0.37188 -0.02427 0.08779 -0.19489 64 4XY 0.02924 -0.36453 -0.71631 0.67298 0.03206 65 4XZ -0.00998 -0.02229 -0.13949 0.04578 0.16743 66 4YZ -0.12054 -0.02311 0.00472 0.10199 -0.02272 67 8 H 1S 0.14765 0.19975 -0.17570 0.03483 0.22477 68 2S -0.24643 -0.01963 0.08367 0.02723 0.03527 69 9 C 1S 0.02136 0.01298 -0.04018 0.00244 0.04098 70 2S -0.13802 -0.05084 0.06159 -0.00508 0.03359 71 2PX 0.10117 -0.07697 0.18147 -0.12312 -0.11876 72 2PY 0.24746 -0.08392 0.09257 -0.14719 -0.06030 73 2PZ -0.05275 -0.02009 0.04119 0.00259 -0.03271 74 3S 0.26613 -0.13189 0.78663 -0.30266 -1.33126 75 3PX 0.55052 -0.08276 0.40435 -0.48259 -0.35087 76 3PY 0.71755 0.08267 0.28712 -0.69154 -0.00516 77 3PZ -0.03575 0.11111 0.15946 0.06753 -0.17193 78 4XX 0.56398 0.12093 0.18318 -0.33520 0.04203 79 4YY -0.60454 -0.17976 -0.07464 0.32377 -0.06796 80 4ZZ 0.13366 0.13041 -0.18098 0.00153 0.12548 81 4XY 0.09440 -0.18063 0.34350 -0.14856 -0.35493 82 4XZ 0.09987 -0.11247 0.20261 -0.08903 -0.04017 83 4YZ 0.35638 -0.17956 0.05320 -0.18014 -0.00526 84 10 C 1S -0.02136 0.01298 -0.04018 -0.00244 -0.04098 85 2S 0.13801 -0.05085 0.06159 0.00508 -0.03360 86 2PX -0.10118 -0.07697 0.18147 0.12312 0.11876 87 2PY 0.24746 0.08391 -0.09256 -0.14719 -0.06030 88 2PZ -0.05275 0.02009 -0.04119 0.00259 -0.03271 89 3S -0.26614 -0.13189 0.78664 0.30265 1.33126 90 3PX -0.55054 -0.08275 0.40435 0.48261 0.35087 91 3PY 0.71754 -0.08268 -0.28710 -0.69153 -0.00515 92 3PZ -0.03576 -0.11111 -0.15946 0.06753 -0.17192 93 4XX -0.56398 0.12093 0.18320 0.33521 -0.04201 94 4YY 0.60454 -0.17976 -0.07465 -0.32378 0.06794 95 4ZZ -0.13365 0.13041 -0.18098 -0.00153 -0.12548 96 4XY 0.09436 0.18064 -0.34349 -0.14854 -0.35493 97 4XZ 0.09989 0.11247 -0.20261 -0.08903 -0.04017 98 4YZ -0.35638 -0.17955 0.05319 0.18014 0.00526 99 11 H 1S -0.10329 -0.08764 0.07744 0.01832 -0.04317 100 2S -0.03970 0.02021 0.02436 -0.00978 0.14323 101 12 H 1S 0.10328 -0.08764 0.07744 -0.01832 0.04317 102 2S 0.03970 0.02021 0.02436 0.00978 -0.14323 103 13 H 1S -0.06632 -0.01499 0.01266 0.03115 0.01731 104 2S 0.02643 0.05401 0.02059 0.00314 0.02260 105 14 H 1S 0.06632 -0.01499 0.01267 -0.03115 -0.01731 106 2S -0.02643 0.05401 0.02058 -0.00314 -0.02261 101 102 103 104 105 V V V V V Eigenvalues -- 4.09921 4.16102 4.17207 4.37322 4.38665 1 1 C 1S -0.15423 -0.29764 -0.15028 -0.26758 0.04988 2 2S 1.08300 1.85275 0.85771 1.52939 -0.18144 3 2PX 0.09432 0.00880 -0.16072 -0.03701 0.17086 4 2PY 0.06792 -0.04938 -0.06616 -0.14312 0.07333 5 2PZ 0.00089 -0.01147 0.00389 -0.01657 -0.01548 6 3S 0.22211 0.87082 0.68273 1.81896 -0.47917 7 3PX -0.00221 0.00413 0.24104 -0.06706 -0.25777 8 3PY -0.02929 0.03306 0.14491 0.44751 -0.17152 9 3PZ 0.01186 0.00612 0.02046 0.08152 0.02369 10 4XX -0.52902 -1.15413 -0.59337 -1.26193 0.25474 11 4YY -0.60133 -1.15796 -0.61178 -1.03231 0.19062 12 4ZZ -0.59620 -1.15499 -0.55096 -1.00170 0.15741 13 4XY 0.04322 -0.03142 -0.15133 -0.00859 0.14814 14 4XZ -0.00962 0.00204 -0.02208 0.02873 0.01501 15 4YZ 0.00280 -0.00713 0.03438 -0.01928 0.00299 16 2 H 1S 0.07921 0.12062 0.07730 0.08240 -0.02682 17 2S -0.12305 -0.22113 -0.09186 -0.12095 0.00683 18 3 C 1S -0.27961 -0.13913 0.17581 0.08564 -0.24337 19 2S 1.84334 0.90972 -0.92924 -0.44070 1.43548 20 2PX -0.00401 -0.10352 -0.15560 -0.14685 0.11663 21 2PY 0.04552 -0.14528 -0.06803 -0.10172 -0.06245 22 2PZ 0.00594 -0.00226 0.00574 0.00665 -0.03065 23 3S 0.62385 0.40890 -0.88312 -0.77939 1.70237 24 3PX 0.03371 -0.00555 0.25721 0.25120 -0.31494 25 3PY -0.02292 0.16172 0.04601 0.03370 0.16261 26 3PZ -0.00458 0.00346 -0.04069 -0.03636 0.05832 27 4XX -1.12495 -0.42544 0.75070 0.44622 -1.00294 28 4YY -0.99212 -0.60407 0.59797 0.35765 -1.16259 29 4ZZ -1.08009 -0.55299 0.67252 0.29676 -0.90430 30 4XY 0.00397 0.05630 0.08104 0.12155 -0.10935 31 4XZ 0.00987 0.00126 -0.00350 -0.01641 -0.01256 32 4YZ 0.02030 -0.02234 -0.02342 -0.01153 -0.02989 33 4 H 1S 0.12888 0.05292 -0.06420 -0.03155 0.06777 34 2S -0.24045 -0.07156 0.06761 0.04228 -0.14233 35 5 C 1S -0.27961 0.13914 0.17581 0.08564 0.24337 36 2S 1.84334 -0.90975 -0.92921 -0.44073 -1.43547 37 2PX -0.00401 0.10352 -0.15561 -0.14686 -0.11663 38 2PY -0.04552 -0.14527 0.06803 0.10171 -0.06246 39 2PZ -0.00594 -0.00226 -0.00574 -0.00665 -0.03065 40 3S 0.62385 -0.40892 -0.88311 -0.77942 -1.70235 41 3PX 0.03371 0.00556 0.25721 0.25120 0.31493 42 3PY 0.02292 0.16172 -0.04601 -0.03369 0.16262 43 3PZ 0.00458 0.00346 0.04069 0.03637 0.05832 44 4XX -1.12495 0.42546 0.75069 0.44625 1.00293 45 4YY -0.99212 0.60409 0.59794 0.35766 1.16258 46 4ZZ -1.08009 0.55301 0.67250 0.29678 0.90430 47 4XY -0.00397 0.05629 -0.08104 -0.12155 -0.10935 48 4XZ -0.00988 0.00126 0.00350 0.01641 -0.01256 49 4YZ 0.02030 0.02234 -0.02342 -0.01153 0.02989 50 6 H 1S 0.12888 -0.05292 -0.06420 -0.03155 -0.06777 51 2S -0.24045 0.07156 0.06760 0.04228 0.14233 52 7 C 1S -0.15423 0.29764 -0.15029 -0.26758 -0.04987 53 2S 1.08300 -1.85272 0.85777 1.52939 0.18141 54 2PX 0.09432 -0.00880 -0.16072 -0.03701 -0.17086 55 2PY -0.06792 -0.04938 0.06615 0.14312 0.07332 56 2PZ -0.00089 -0.01147 -0.00389 0.01657 -0.01548 57 3S 0.22211 -0.87080 0.68277 1.81897 0.47913 58 3PX -0.00221 -0.00413 0.24105 -0.06705 0.25778 59 3PY 0.02929 0.03306 -0.14490 -0.44751 -0.17150 60 3PZ -0.01186 0.00612 -0.02046 -0.08152 0.02369 61 4XX -0.52902 1.15411 -0.59341 -1.26193 -0.25472 62 4YY -0.60134 1.15794 -0.61181 -1.03231 -0.19059 63 4ZZ -0.59620 1.15498 -0.55100 -1.00170 -0.15739 64 4XY -0.04321 -0.03142 0.15133 0.00858 0.14814 65 4XZ 0.00962 0.00204 0.02208 -0.02873 0.01501 66 4YZ 0.00280 0.00713 0.03438 -0.01928 -0.00299 67 8 H 1S 0.07921 -0.12061 0.07730 0.08240 0.02682 68 2S -0.12305 0.22112 -0.09187 -0.12095 -0.00682 69 9 C 1S -0.09186 0.10202 -0.27303 0.21544 -0.24993 70 2S 0.56293 -0.45065 1.48941 -1.14903 1.36335 71 2PX 0.04826 -0.04789 -0.01419 0.08875 -0.02111 72 2PY -0.00807 -0.06557 -0.01965 0.02450 0.06194 73 2PZ 0.00275 -0.02215 0.01158 0.00903 -0.02083 74 3S 0.30140 -0.59211 1.05802 -1.36790 1.65968 75 3PX -0.09410 0.02914 -0.00757 -0.27220 -0.00201 76 3PY 0.08618 0.16008 0.09281 -0.05062 -0.12171 77 3PZ 0.07164 0.04394 -0.03918 0.06532 0.01058 78 4XX -0.31983 0.24253 -1.00307 0.93051 -0.91205 79 4YY -0.31015 0.37298 -0.91084 0.77946 -1.07344 80 4ZZ -0.35861 0.38377 -1.05699 0.78631 -0.94049 81 4XY 0.04584 -0.07331 0.03005 0.10509 -0.00161 82 4XZ 0.01897 -0.03483 0.02541 0.04728 0.00441 83 4YZ -0.00732 -0.03444 -0.03362 0.07510 0.06829 84 10 C 1S -0.09186 -0.10203 -0.27302 0.21545 0.24993 85 2S 0.56292 0.45070 1.48940 -1.14905 -1.36333 86 2PX 0.04826 0.04789 -0.01420 0.08875 0.02111 87 2PY 0.00807 -0.06557 0.01966 -0.02449 0.06194 88 2PZ -0.00276 -0.02215 -0.01158 -0.00903 -0.02083 89 3S 0.30140 0.59215 1.05800 -1.36793 -1.65965 90 3PX -0.09410 -0.02914 -0.00757 -0.27220 0.00202 91 3PY -0.08619 0.16008 -0.09282 0.05061 -0.12172 92 3PZ -0.07164 0.04395 0.03918 -0.06532 0.01058 93 4XX -0.31982 -0.24256 -1.00305 0.93054 0.91203 94 4YY -0.31015 -0.37301 -0.91083 0.77948 1.07342 95 4ZZ -0.35861 -0.38381 -1.05697 0.78633 0.94047 96 4XY -0.04584 -0.07331 -0.03005 -0.10509 -0.00162 97 4XZ -0.01897 -0.03483 -0.02541 -0.04729 0.00441 98 4YZ -0.00733 0.03444 -0.03362 0.07510 -0.06829 99 11 H 1S 0.02291 -0.02422 0.08231 -0.04595 0.02848 100 2S -0.15967 0.08212 -0.26722 0.14770 -0.26727 101 12 H 1S 0.02291 0.02422 0.08231 -0.04596 -0.02847 102 2S -0.15966 -0.08213 -0.26721 0.14771 0.26726 103 13 H 1S 0.06561 -0.01932 0.09771 0.00326 0.02169 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0.00000 0.00000 0.00000 0.00000 0.00000 99 11 H 1S -0.00251 0.00000 0.00001 0.00006 -0.00001 100 2S -0.00986 0.00000 0.00027 0.00018 -0.00022 101 12 H 1S 0.01431 0.00990 0.00209 -0.00046 -0.00071 102 2S 0.01458 0.01048 0.00284 -0.00039 -0.00171 103 13 H 1S -0.00177 -0.00201 0.00000 -0.00001 0.00005 104 2S -0.00496 -0.00933 -0.00018 -0.00045 0.00091 105 14 H 1S 0.00007 0.06164 -0.00095 -0.00097 0.00747 106 2S 0.00006 0.06231 -0.00264 -0.00250 0.00708 96 97 98 99 100 96 4XY 0.00130 97 4XZ 0.00000 0.00072 98 4YZ 0.00000 0.00000 0.00058 99 11 H 1S 0.00005 0.00000 0.00000 0.21525 100 2S 0.00022 0.00000 0.00000 0.11366 0.15703 101 12 H 1S 0.00263 0.00158 0.00071 0.00000 -0.00005 102 2S 0.00056 0.00035 0.00015 -0.00005 0.00003 103 13 H 1S 0.00000 0.00000 0.00007 -0.00046 -0.00741 104 2S 0.00001 -0.00002 0.00021 -0.00766 -0.02224 105 14 H 1S 0.00000 0.00038 0.00002 -0.00002 -0.00091 106 2S 0.00000 0.00012 0.00001 -0.00119 -0.00488 101 102 103 104 105 101 12 H 1S 0.21525 102 2S 0.11366 0.15703 103 13 H 1S -0.00002 -0.00091 0.21336 104 2S -0.00119 -0.00488 0.11385 0.16554 105 14 H 1S -0.00046 -0.00741 0.00000 0.00047 0.21336 106 2S -0.00766 -0.02224 0.00047 0.00576 0.11385 106 106 2S 0.16554 Gross orbital populations: 1 1 1 C 1S 1.99186 2 2S 0.70786 3 2PX 0.74281 4 2PY 0.73836 5 2PZ 0.56640 6 3S 0.53288 7 3PX 0.18344 8 3PY 0.23506 9 3PZ 0.41581 10 4XX 0.00014 11 4YY 0.01411 12 4ZZ -0.02353 13 4XY 0.00951 14 4XZ 0.00646 15 4YZ 0.00195 16 2 H 1S 0.53226 17 2S 0.34173 18 3 C 1S 1.99184 19 2S 0.70864 20 2PX 0.75983 21 2PY 0.73305 22 2PZ 0.57774 23 3S 0.50227 24 3PX 0.20179 25 3PY 0.20064 26 3PZ 0.43062 27 4XX 0.01008 28 4YY 0.00172 29 4ZZ -0.02346 30 4XY 0.01195 31 4XZ 0.00384 32 4YZ 0.00533 33 4 H 1S 0.53344 34 2S 0.34385 35 5 C 1S 1.99184 36 2S 0.70864 37 2PX 0.75983 38 2PY 0.73305 39 2PZ 0.57774 40 3S 0.50227 41 3PX 0.20179 42 3PY 0.20064 43 3PZ 0.43063 44 4XX 0.01008 45 4YY 0.00172 46 4ZZ -0.02346 47 4XY 0.01195 48 4XZ 0.00384 49 4YZ 0.00533 50 6 H 1S 0.53344 51 2S 0.34385 52 7 C 1S 1.99186 53 2S 0.70786 54 2PX 0.74281 55 2PY 0.73836 56 2PZ 0.56640 57 3S 0.53288 58 3PX 0.18344 59 3PY 0.23506 60 3PZ 0.41581 61 4XX 0.00014 62 4YY 0.01411 63 4ZZ -0.02353 64 4XY 0.00951 65 4XZ 0.00646 66 4YZ 0.00195 67 8 H 1S 0.53226 68 2S 0.34173 69 9 C 1S 1.99208 70 2S 0.68029 71 2PX 0.70624 72 2PY 0.69373 73 2PZ 0.71187 74 3S 0.59788 75 3PX 0.30106 76 3PY 0.25597 77 3PZ 0.33252 78 4XX 0.00163 79 4YY -0.00283 80 4ZZ 0.00723 81 4XY 0.01052 82 4XZ 0.00562 83 4YZ 0.00492 84 10 C 1S 1.99208 85 2S 0.68029 86 2PX 0.70624 87 2PY 0.69373 88 2PZ 0.71187 89 3S 0.59788 90 3PX 0.30106 91 3PY 0.25598 92 3PZ 0.33252 93 4XX 0.00163 94 4YY -0.00283 95 4ZZ 0.00723 96 4XY 0.01052 97 4XZ 0.00562 98 4YZ 0.00492 99 11 H 1S 0.53051 100 2S 0.32995 101 12 H 1S 0.53051 102 2S 0.32995 103 13 H 1S 0.52572 104 2S 0.32480 105 14 H 1S 0.52572 106 2S 0.32480 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.934179 0.361436 0.665194 -0.050027 -0.032197 0.005834 2 H 0.361436 0.600706 -0.035833 -0.008021 0.005070 -0.000168 3 C 0.665194 -0.035833 4.826463 0.361580 0.435926 -0.047895 4 H -0.050027 -0.008021 0.361580 0.615025 -0.047895 -0.005113 5 C -0.032197 0.005070 0.435926 -0.047895 4.826463 0.361579 6 H 0.005834 -0.000168 -0.047895 -0.005113 0.361579 0.615026 7 C -0.039859 0.000278 -0.032197 0.005834 0.665194 -0.050027 8 H 0.000278 0.000013 0.005070 -0.000168 -0.035833 -0.008021 9 C -0.028036 0.003778 -0.027380 -0.000093 -0.035391 0.006480 10 C 0.371951 -0.051540 -0.035391 0.006480 -0.027380 -0.000093 11 H 0.003797 -0.000140 0.000777 0.000009 0.003138 -0.000148 12 H -0.029605 -0.004161 0.003138 -0.000148 0.000777 0.000009 13 H 0.001462 0.000035 0.003805 0.000007 -0.007372 -0.000178 14 H -0.041275 0.002543 -0.007372 -0.000178 0.003805 0.000007 7 8 9 10 11 12 1 C -0.039859 0.000278 -0.028036 0.371951 0.003797 -0.029605 2 H 0.000278 0.000013 0.003778 -0.051540 -0.000140 -0.004161 3 C -0.032197 0.005070 -0.027380 -0.035391 0.000777 0.003138 4 H 0.005834 -0.000168 -0.000093 0.006480 0.000009 -0.000148 5 C 0.665194 -0.035833 -0.035391 -0.027380 0.003138 0.000777 6 H -0.050027 -0.008021 0.006480 -0.000093 -0.000148 0.000009 7 C 4.934180 0.361436 0.371951 -0.028036 -0.029605 0.003797 8 H 0.361436 0.600706 -0.051540 0.003778 -0.004161 -0.000140 9 C 0.371951 -0.051540 5.031001 0.372947 0.364922 -0.032892 10 C -0.028036 0.003778 0.372947 5.031000 -0.032892 0.364922 11 H -0.029605 -0.004161 0.364922 -0.032892 0.599600 -0.000074 12 H 0.003797 -0.000140 -0.032892 0.364922 -0.000074 0.599600 13 H -0.041275 0.002543 0.359873 -0.036897 -0.037780 -0.006994 14 H 0.001462 0.000035 -0.036897 0.359873 -0.006994 -0.037780 13 14 1 C 0.001462 -0.041275 2 H 0.000035 0.002543 3 C 0.003805 -0.007372 4 H 0.000007 -0.000178 5 C -0.007372 0.003805 6 H -0.000178 0.000007 7 C -0.041275 0.001462 8 H 0.002543 0.000035 9 C 0.359873 -0.036897 10 C -0.036897 0.359873 11 H -0.037780 -0.006994 12 H -0.006994 -0.037780 13 H 0.606596 0.006701 14 H 0.006701 0.606596 Mulliken charges: 1 1 C -0.123133 2 H 0.126005 3 C -0.115884 4 H 0.122709 5 C -0.115883 6 H 0.122709 7 C -0.123133 8 H 0.126005 9 C -0.298722 10 C -0.298723 11 H 0.139549 12 H 0.139549 13 H 0.149475 14 H 0.149475 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002873 3 C 0.006826 5 C 0.006826 7 C 0.002872 9 C -0.009698 10 C -0.009698 Electronic spatial extent (au): = 508.2479 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3779 Y= 0.0000 Z= 0.0000 Tot= 0.3779 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2368 YY= -34.5693 ZZ= -38.5586 XY= 0.0000 XZ= 0.0000 YZ= 0.3999 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5515 YY= 1.2190 ZZ= -2.7704 XY= 0.0000 XZ= 0.0000 YZ= 0.3999 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.8110 YYY= 0.0000 ZZZ= 0.0000 XYY= -0.2237 XXY= 0.0001 XXZ= 0.0000 XZZ= -2.6597 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.6647 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -305.9000 YYYY= -295.4542 ZZZZ= -60.8055 XXXY= 0.0001 XXXZ= -0.0002 YYYX= -0.0001 YYYZ= 4.1324 ZZZX= 0.0000 ZZZY= -1.8226 XXYY= -102.1098 XXZZ= -65.2264 YYZZ= -67.0381 XXYZ= 2.9927 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.185645007932D+02 E-N=-9.769190776009D+02 KE= 2.310711835474D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.184920 15.882056 2 O -10.184716 15.887379 3 O -10.181268 15.879022 4 O -10.181264 15.879183 5 O -10.178719 15.878817 6 O -10.178403 15.886170 7 O -0.830332 1.419710 8 O -0.734846 1.480599 9 O -0.734351 1.570772 10 O -0.612576 1.422473 11 O -0.582416 1.404140 12 O -0.500417 0.933247 13 O -0.482812 1.204858 14 O -0.437440 1.017377 15 O -0.414314 1.375261 16 O -0.409576 1.201304 17 O -0.385843 1.196177 18 O -0.364675 1.090098 19 O -0.328126 1.372554 20 O -0.313209 1.333358 21 O -0.299462 1.035138 22 O -0.205546 1.185898 23 V -0.017069 1.274980 24 V 0.087463 1.263812 25 V 0.097610 0.949716 26 V 0.139781 0.930183 27 V 0.141187 1.058464 28 V 0.153395 0.988438 29 V 0.168520 1.270969 30 V 0.173907 1.208661 31 V 0.194545 1.184284 32 V 0.212169 1.077971 33 V 0.234629 1.427122 34 V 0.256442 1.641021 35 V 0.269811 1.467098 36 V 0.342236 1.413672 37 V 0.408994 1.817361 38 V 0.482544 1.628987 39 V 0.487783 1.517134 40 V 0.530927 1.952905 41 V 0.552158 1.763248 42 V 0.582335 1.939433 43 V 0.586129 2.106079 44 V 0.601647 2.225240 45 V 0.608765 2.044912 46 V 0.637443 2.140806 47 V 0.643190 2.560536 48 V 0.648376 1.998480 49 V 0.661981 2.269773 50 V 0.724567 2.229830 51 V 0.734610 2.176508 52 V 0.765739 2.541180 53 V 0.833989 2.579226 54 V 0.850296 2.670061 55 V 0.851700 2.755897 56 V 0.865272 2.639034 57 V 0.876670 2.647892 58 V 0.909488 2.725662 59 V 0.912497 2.524761 60 V 0.943336 2.608218 61 V 0.952787 2.655170 62 V 0.965033 2.505948 63 V 1.063509 2.192657 64 V 1.066487 2.231576 65 V 1.086240 2.134892 66 V 1.166812 2.259995 67 V 1.250712 2.325497 68 V 1.345465 2.444138 69 V 1.385844 2.441975 70 V 1.410807 2.480997 71 V 1.508666 2.637494 72 V 1.517453 2.712590 73 V 1.578959 2.734087 74 V 1.598335 2.740438 75 V 1.703734 2.741763 76 V 1.727510 3.076382 77 V 1.852870 3.098322 78 V 1.861107 3.120885 79 V 1.901941 3.181545 80 V 1.933704 3.448478 81 V 1.943663 3.337669 82 V 2.007365 3.403588 83 V 2.036569 3.319268 84 V 2.054916 3.425733 85 V 2.181458 3.483806 86 V 2.187801 3.599443 87 V 2.226373 3.577583 88 V 2.238376 3.488113 89 V 2.328119 3.649496 90 V 2.383269 3.764802 91 V 2.389658 3.743515 92 V 2.520316 3.899243 93 V 2.530495 4.100123 94 V 2.560057 3.895428 95 V 2.609161 4.085067 96 V 2.679424 4.302550 97 V 2.691920 4.552689 98 V 2.744574 4.443315 99 V 2.946118 4.825197 100 V 3.175190 4.902850 101 V 4.099209 10.157267 102 V 4.161020 10.201544 103 V 4.172066 10.226410 104 V 4.373225 10.217958 105 V 4.386651 10.231199 106 V 4.602538 10.324263 Total kinetic energy from orbitals= 2.310711835474D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000112528 -0.000048786 0.000040624 2 1 -0.000017721 -0.000022950 -0.000010899 3 6 -0.000122297 0.000118550 -0.000007599 4 1 0.000032213 -0.000049753 0.000011796 5 6 -0.000122947 -0.000118619 0.000007824 6 1 0.000032620 0.000049703 -0.000012000 7 6 0.000112212 0.000048947 -0.000040071 8 1 -0.000017631 0.000023043 0.000010650 9 6 -0.000004415 0.000141964 0.000196269 10 6 -0.000004686 -0.000142094 -0.000196780 11 1 0.000010022 -0.000011364 -0.000040671 12 1 0.000009866 0.000011507 0.000040779 13 1 -0.000009933 -0.000018184 -0.000044529 14 1 -0.000009831 0.000018035 0.000044608 ------------------------------------------------------------------- Cartesian Forces: Max 0.000196780 RMS 0.000073530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000131540 RMS 0.000031785 Search for a local minimum. Step number 1 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00565 0.01174 0.01339 0.01548 0.01953 Eigenvalues --- 0.01983 0.02324 0.03781 0.04058 0.05443 Eigenvalues --- 0.05897 0.09168 0.09283 0.09410 0.12014 Eigenvalues --- 0.15958 0.15960 0.15996 0.15998 0.20500 Eigenvalues --- 0.20734 0.21999 0.27704 0.30024 0.30480 Eigenvalues --- 0.33272 0.33272 0.34090 0.34090 0.35062 Eigenvalues --- 0.35062 0.35072 0.35072 0.35098 0.53453 Eigenvalues --- 0.55336 RFO step: Lambda=-3.53301780D-07 EMin= 5.65328552D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00023185 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05575 0.00002 0.00000 0.00006 0.00006 2.05581 R2 2.53826 0.00011 0.00000 0.00021 0.00021 2.53847 R3 2.85784 0.00000 0.00000 0.00000 0.00000 2.85784 R4 2.05558 0.00000 0.00000 -0.00001 -0.00001 2.05557 R5 2.77275 0.00000 0.00000 0.00002 0.00002 2.77278 R6 2.05558 0.00000 0.00000 -0.00001 -0.00001 2.05557 R7 2.53826 0.00011 0.00000 0.00021 0.00021 2.53847 R8 2.05575 0.00002 0.00000 0.00006 0.00006 2.05581 R9 2.85784 0.00000 0.00000 0.00000 0.00000 2.85783 R10 2.90894 0.00013 0.00000 0.00045 0.00045 2.90939 R11 2.07178 0.00002 0.00000 0.00006 0.00006 2.07183 R12 2.08577 -0.00005 0.00000 -0.00014 -0.00014 2.08563 R13 2.07178 0.00002 0.00000 0.00006 0.00006 2.07183 R14 2.08577 -0.00005 0.00000 -0.00014 -0.00014 2.08563 A1 2.10871 -0.00002 0.00000 -0.00010 -0.00010 2.10861 A2 2.07088 0.00001 0.00000 0.00012 0.00012 2.07100 A3 2.10153 0.00000 0.00000 -0.00005 -0.00005 2.10149 A4 2.10762 -0.00006 0.00000 -0.00037 -0.00037 2.10725 A5 2.10693 0.00000 0.00000 -0.00002 -0.00002 2.10690 A6 2.06846 0.00006 0.00000 0.00039 0.00039 2.06885 A7 2.06845 0.00006 0.00000 0.00040 0.00040 2.06885 A8 2.10693 0.00000 0.00000 -0.00002 -0.00002 2.10690 A9 2.10762 -0.00006 0.00000 -0.00037 -0.00037 2.10725 A10 2.10870 -0.00002 0.00000 -0.00009 -0.00009 2.10861 A11 2.10153 0.00000 0.00000 -0.00005 -0.00005 2.10149 A12 2.07088 0.00001 0.00000 0.00012 0.00012 2.07100 A13 1.95344 -0.00001 0.00000 -0.00019 -0.00019 1.95326 A14 1.93488 0.00000 0.00000 -0.00007 -0.00007 1.93481 A15 1.89212 0.00002 0.00000 0.00025 0.00025 1.89237 A16 1.91929 -0.00002 0.00000 -0.00031 -0.00031 1.91898 A17 1.91179 0.00000 0.00000 0.00008 0.00008 1.91187 A18 1.84910 0.00001 0.00000 0.00027 0.00027 1.84937 A19 1.95344 -0.00001 0.00000 -0.00019 -0.00019 1.95326 A20 1.93488 0.00000 0.00000 -0.00007 -0.00007 1.93481 A21 1.89212 0.00002 0.00000 0.00025 0.00025 1.89237 A22 1.91929 -0.00002 0.00000 -0.00031 -0.00031 1.91898 A23 1.91178 0.00000 0.00000 0.00008 0.00008 1.91186 A24 1.84910 0.00001 0.00000 0.00027 0.00027 1.84937 D1 0.01556 0.00000 0.00000 0.00039 0.00039 0.01596 D2 -3.10532 0.00000 0.00000 0.00034 0.00034 -3.10498 D3 3.08717 0.00000 0.00000 -0.00003 -0.00003 3.08714 D4 -0.03372 0.00000 0.00000 -0.00008 -0.00008 -0.03380 D5 -2.68589 0.00001 0.00000 0.00010 0.00010 -2.68579 D6 -0.53595 -0.00003 0.00000 -0.00049 -0.00049 -0.53644 D7 1.48677 0.00000 0.00000 -0.00005 -0.00005 1.48672 D8 0.52419 0.00001 0.00000 0.00053 0.00053 0.52472 D9 2.67413 -0.00002 0.00000 -0.00006 -0.00006 2.67406 D10 -1.58634 0.00001 0.00000 0.00038 0.00038 -1.58596 D11 2.92157 -0.00001 0.00000 -0.00026 -0.00026 2.92131 D12 -0.24028 -0.00001 0.00000 -0.00021 -0.00021 -0.24049 D13 -0.19977 -0.00001 0.00000 -0.00031 -0.00031 -0.20008 D14 2.92156 -0.00001 0.00000 -0.00026 -0.00026 2.92130 D15 -3.10531 0.00000 0.00000 0.00033 0.00033 -3.10498 D16 -0.03371 0.00000 0.00000 -0.00008 -0.00008 -0.03379 D17 0.01557 0.00000 0.00000 0.00039 0.00039 0.01596 D18 3.08716 0.00000 0.00000 -0.00002 -0.00002 3.08715 D19 0.52419 0.00001 0.00000 0.00052 0.00052 0.52471 D20 2.67412 -0.00002 0.00000 -0.00006 -0.00006 2.67406 D21 -1.58634 0.00001 0.00000 0.00038 0.00038 -1.58597 D22 -2.68590 0.00001 0.00000 0.00011 0.00011 -2.68579 D23 -0.53597 -0.00003 0.00000 -0.00047 -0.00047 -0.53644 D24 1.48675 0.00000 0.00000 -0.00003 -0.00003 1.48672 D25 -0.73554 -0.00002 0.00000 -0.00073 -0.00073 -0.73627 D26 -2.89427 -0.00001 0.00000 -0.00028 -0.00028 -2.89455 D27 1.36355 -0.00001 0.00000 -0.00048 -0.00048 1.36307 D28 -2.89427 -0.00001 0.00000 -0.00028 -0.00028 -2.89455 D29 1.23019 0.00001 0.00000 0.00017 0.00017 1.23036 D30 -0.79518 0.00001 0.00000 -0.00003 -0.00003 -0.79521 D31 1.36355 -0.00001 0.00000 -0.00048 -0.00048 1.36307 D32 -0.79518 0.00001 0.00000 -0.00003 -0.00003 -0.79521 D33 -2.82055 0.00000 0.00000 -0.00023 -0.00023 -2.82077 Item Value Threshold Converged? Maximum Force 0.000132 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.000760 0.001800 YES RMS Displacement 0.000232 0.001200 YES Predicted change in Energy=-1.766384D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0879 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3432 -DE/DX = 0.0001 ! ! R3 R(1,10) 1.5123 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0878 -DE/DX = 0.0 ! ! R5 R(3,5) 1.4673 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0878 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3432 -DE/DX = 0.0001 ! ! R8 R(7,8) 1.0879 -DE/DX = 0.0 ! ! R9 R(7,9) 1.5123 -DE/DX = 0.0 ! ! R10 R(9,10) 1.5393 -DE/DX = 0.0001 ! ! R11 R(9,11) 1.0963 -DE/DX = 0.0 ! ! R12 R(9,13) 1.1037 -DE/DX = 0.0 ! ! R13 R(10,12) 1.0963 -DE/DX = 0.0 ! ! R14 R(10,14) 1.1037 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.8199 -DE/DX = 0.0 ! ! A2 A(2,1,10) 118.6527 -DE/DX = 0.0 ! ! A3 A(3,1,10) 120.4089 -DE/DX = 0.0 ! ! A4 A(1,3,4) 120.7579 -DE/DX = -0.0001 ! ! A5 A(1,3,5) 120.718 -DE/DX = 0.0 ! ! A6 A(4,3,5) 118.5138 -DE/DX = 0.0001 ! ! A7 A(3,5,6) 118.5137 -DE/DX = 0.0001 ! ! A8 A(3,5,7) 120.718 -DE/DX = 0.0 ! ! A9 A(6,5,7) 120.7579 -DE/DX = -0.0001 ! ! A10 A(5,7,8) 120.8199 -DE/DX = 0.0 ! ! A11 A(5,7,9) 120.409 -DE/DX = 0.0 ! ! A12 A(8,7,9) 118.6527 -DE/DX = 0.0 ! ! A13 A(7,9,10) 111.924 -DE/DX = 0.0 ! ! A14 A(7,9,11) 110.8606 -DE/DX = 0.0 ! ! A15 A(7,9,13) 108.4103 -DE/DX = 0.0 ! ! A16 A(10,9,11) 109.9672 -DE/DX = 0.0 ! ! A17 A(10,9,13) 109.5374 -DE/DX = 0.0 ! ! A18 A(11,9,13) 105.9456 -DE/DX = 0.0 ! ! A19 A(1,10,9) 111.9241 -DE/DX = 0.0 ! ! A20 A(1,10,12) 110.8607 -DE/DX = 0.0 ! ! A21 A(1,10,14) 108.4102 -DE/DX = 0.0 ! ! A22 A(9,10,12) 109.9673 -DE/DX = 0.0 ! ! A23 A(9,10,14) 109.5372 -DE/DX = 0.0 ! ! A24 A(12,10,14) 105.9456 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.8917 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -177.9219 -DE/DX = 0.0 ! ! D3 D(10,1,3,4) 176.8819 -DE/DX = 0.0 ! ! D4 D(10,1,3,5) -1.9318 -DE/DX = 0.0 ! ! D5 D(2,1,10,9) -153.8902 -DE/DX = 0.0 ! ! D6 D(2,1,10,12) -30.7078 -DE/DX = 0.0 ! ! D7 D(2,1,10,14) 85.1856 -DE/DX = 0.0 ! ! D8 D(3,1,10,9) 30.0338 -DE/DX = 0.0 ! ! D9 D(3,1,10,12) 153.2163 -DE/DX = 0.0 ! ! D10 D(3,1,10,14) -90.8904 -DE/DX = 0.0 ! ! D11 D(1,3,5,6) 167.3936 -DE/DX = 0.0 ! ! D12 D(1,3,5,7) -13.7671 -DE/DX = 0.0 ! ! D13 D(4,3,5,6) -11.4462 -DE/DX = 0.0 ! ! D14 D(4,3,5,7) 167.3931 -DE/DX = 0.0 ! ! D15 D(3,5,7,8) -177.9213 -DE/DX = 0.0 ! ! D16 D(3,5,7,9) -1.9317 -DE/DX = 0.0 ! ! D17 D(6,5,7,8) 0.8918 -DE/DX = 0.0 ! ! D18 D(6,5,7,9) 176.8814 -DE/DX = 0.0 ! ! D19 D(5,7,9,10) 30.0337 -DE/DX = 0.0 ! ! D20 D(5,7,9,11) 153.2158 -DE/DX = 0.0 ! ! D21 D(5,7,9,13) -90.8908 -DE/DX = 0.0 ! ! D22 D(8,7,9,10) -153.8908 -DE/DX = 0.0 ! ! D23 D(8,7,9,11) -30.7087 -DE/DX = 0.0 ! ! D24 D(8,7,9,13) 85.1846 -DE/DX = 0.0 ! ! D25 D(7,9,10,1) -42.1434 -DE/DX = 0.0 ! ! D26 D(7,9,10,12) -165.8295 -DE/DX = 0.0 ! ! D27 D(7,9,10,14) 78.1255 -DE/DX = 0.0 ! ! D28 D(11,9,10,1) -165.8292 -DE/DX = 0.0 ! ! D29 D(11,9,10,12) 70.4848 -DE/DX = 0.0 ! ! D30 D(11,9,10,14) -45.5602 -DE/DX = 0.0 ! ! D31 D(13,9,10,1) 78.1257 -DE/DX = 0.0 ! ! D32 D(13,9,10,12) -45.5603 -DE/DX = 0.0 ! ! D33 D(13,9,10,14) -161.6053 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.113785 -1.425039 0.064261 2 1 0 -0.115620 -2.506191 0.184837 3 6 0 -1.260186 -0.726222 0.103997 4 1 0 -2.211248 -1.226727 0.271963 5 6 0 -1.260176 0.726238 -0.103999 6 1 0 -2.211233 1.226756 -0.271958 7 6 0 -0.113766 1.425040 -0.064261 8 1 0 -0.115589 2.506193 -0.184827 9 6 0 1.195349 0.731472 0.239447 10 6 0 1.195339 -0.731487 -0.239447 11 1 0 2.036926 1.272249 -0.209178 12 1 0 2.036911 -1.272277 0.209172 13 1 0 1.361611 0.762825 1.330144 14 1 0 1.361596 -0.762837 -1.330145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087856 0.000000 3 C 1.343190 2.117748 0.000000 4 H 2.117031 2.456883 1.087767 0.000000 5 C 2.443464 3.441225 1.467277 2.204531 0.000000 6 H 3.397697 4.305247 2.204531 2.513052 1.087767 7 C 2.852975 3.939115 2.443464 3.397697 1.343190 8 H 3.939116 5.025997 3.441225 4.305245 2.117747 9 C 2.528846 3.493434 2.858823 3.929441 2.479433 10 C 1.512302 2.246821 2.479432 3.480178 2.858822 11 H 3.460591 4.366384 3.868192 4.952107 3.343662 12 H 2.160979 2.481235 3.343664 4.248867 3.868194 13 H 2.926773 3.765688 3.254922 4.224143 2.988624 14 H 2.135329 2.741646 2.988619 3.942988 3.254914 6 7 8 9 10 6 H 0.000000 7 C 2.117032 0.000000 8 H 2.456883 1.087856 0.000000 9 C 3.480178 1.512302 2.246820 0.000000 10 C 3.929441 2.528845 3.493435 1.539347 0.000000 11 H 4.248866 2.160977 2.481236 1.096338 2.173509 12 H 4.952109 3.460592 4.366386 2.173512 1.096338 13 H 3.942991 2.135329 2.741640 1.103742 2.173530 14 H 4.224139 2.926766 3.765685 2.173526 1.103742 11 12 13 14 11 H 0.000000 12 H 2.578688 0.000000 13 H 1.756438 2.419555 0.000000 14 H 2.419548 1.756439 3.066722 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.113798 -1.425038 -0.064261 2 1 0 0.115642 -2.506190 -0.184837 3 6 0 1.260193 -0.726211 -0.103997 4 1 0 2.211259 -1.226707 -0.271963 5 6 0 1.260170 0.726249 0.103999 6 1 0 2.211222 1.226776 0.271958 7 6 0 0.113753 1.425041 0.064261 8 1 0 0.115567 2.506194 0.184827 9 6 0 -1.195355 0.731461 -0.239447 10 6 0 -1.195332 -0.731498 0.239447 11 1 0 -2.036937 1.272231 0.209178 12 1 0 -2.036900 -1.272295 -0.209172 13 1 0 -1.361618 0.762813 -1.330144 14 1 0 -1.361589 -0.762849 1.330145 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0551371 5.0412141 2.6738385 1|1|UNPC-DESKTOP-P6DQMDV|FOpt|RB3LYP|6-31G(d)|C6H8|JOS|28-Nov-2017|0|| # opt freq b3lyp/6-31g(d) pop=full geom=connectivity gfprint integral= grid=ultrafine||Title Card Required||0,1|C,-0.113785,-1.425039,0.06426 1|H,-0.11562,-2.506191,0.184837|C,-1.260186,-0.726222,0.103997|H,-2.21 1248,-1.226727,0.271963|C,-1.260176,0.726238,-0.103999|H,-2.211233,1.2 26756,-0.271958|C,-0.113766,1.42504,-0.064261|H,-0.115589,2.506193,-0. 184827|C,1.195349,0.731472,0.239447|C,1.195339,-0.731487,-0.239447|H,2 .036926,1.272249,-0.209178|H,2.036911,-1.272277,0.209172|H,1.361611,0. 762825,1.330144|H,1.361596,-0.762837,-1.330145||Version=IA32W-G09RevD. 01|State=1-A|HF=-233.4189116|RMSD=3.453e-009|RMSF=7.353e-005|Dipole=0. 1486791,0.,0.0000034|Quadrupole=1.1534692,0.9062705,-2.0597398,-0.0000 038,-0.0000097,-0.2973436|PG=C01 [X(C6H8)]||@ CHILDREN YOU ARE VERY LITTLE, AND YOUR BONES ARE VERY BRITTLE; IF YOU WOULD GROW GREAT AND STATELY YOU MUST TRY TO WALK SEDATELY. YOU MUST STILL BE BRIGHT AND QUIET, AND CONTENT WITH SIMPLE DIET; AND REMAIN, THROUGH ALL BEWILD'RING INNOCENT AND HONEST CHILDREN. -- A CHILD'S GARDEN OF VERSE, ROBERT LOUIS STEVENSON Job cpu time: 0 days 0 hours 1 minutes 48.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 28 14:07:04 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 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=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\downloads\Year 3\Elective Comp- Transition States\Excerise 2\Exo\ReactantMin_PM6_opt\CyclohexadieneMin_b3lyp_opt_MO.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.113785,-1.425039,0.064261 H,0,-0.11562,-2.506191,0.184837 C,0,-1.260186,-0.726222,0.103997 H,0,-2.211248,-1.226727,0.271963 C,0,-1.260176,0.726238,-0.103999 H,0,-2.211233,1.226756,-0.271958 C,0,-0.113766,1.42504,-0.064261 H,0,-0.115589,2.506193,-0.184827 C,0,1.195349,0.731472,0.239447 C,0,1.195339,-0.731487,-0.239447 H,0,2.036926,1.272249,-0.209178 H,0,2.036911,-1.272277,0.209172 H,0,1.361611,0.762825,1.330144 H,0,1.361596,-0.762837,-1.330145 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0879 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3432 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.5123 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0878 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.4673 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0878 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.3432 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0879 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.5123 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.5393 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.0963 calculate D2E/DX2 analytically ! ! R12 R(9,13) 1.1037 calculate D2E/DX2 analytically ! ! R13 R(10,12) 1.0963 calculate D2E/DX2 analytically ! ! R14 R(10,14) 1.1037 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.8199 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 118.6527 calculate D2E/DX2 analytically ! ! A3 A(3,1,10) 120.4089 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 120.7579 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 120.718 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 118.5138 calculate D2E/DX2 analytically ! ! A7 A(3,5,6) 118.5137 calculate D2E/DX2 analytically ! ! A8 A(3,5,7) 120.718 calculate D2E/DX2 analytically ! ! A9 A(6,5,7) 120.7579 calculate D2E/DX2 analytically ! ! A10 A(5,7,8) 120.8199 calculate D2E/DX2 analytically ! ! A11 A(5,7,9) 120.409 calculate D2E/DX2 analytically ! ! A12 A(8,7,9) 118.6527 calculate D2E/DX2 analytically ! ! A13 A(7,9,10) 111.924 calculate D2E/DX2 analytically ! ! A14 A(7,9,11) 110.8606 calculate D2E/DX2 analytically ! ! A15 A(7,9,13) 108.4103 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 109.9672 calculate D2E/DX2 analytically ! ! A17 A(10,9,13) 109.5374 calculate D2E/DX2 analytically ! ! A18 A(11,9,13) 105.9456 calculate D2E/DX2 analytically ! ! A19 A(1,10,9) 111.9241 calculate D2E/DX2 analytically ! ! A20 A(1,10,12) 110.8607 calculate D2E/DX2 analytically ! ! A21 A(1,10,14) 108.4102 calculate D2E/DX2 analytically ! ! A22 A(9,10,12) 109.9673 calculate D2E/DX2 analytically ! ! A23 A(9,10,14) 109.5372 calculate D2E/DX2 analytically ! ! A24 A(12,10,14) 105.9456 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.8917 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -177.9219 calculate D2E/DX2 analytically ! ! D3 D(10,1,3,4) 176.8819 calculate D2E/DX2 analytically ! ! D4 D(10,1,3,5) -1.9318 calculate D2E/DX2 analytically ! ! D5 D(2,1,10,9) -153.8902 calculate D2E/DX2 analytically ! ! D6 D(2,1,10,12) -30.7078 calculate D2E/DX2 analytically ! ! D7 D(2,1,10,14) 85.1856 calculate D2E/DX2 analytically ! ! D8 D(3,1,10,9) 30.0338 calculate D2E/DX2 analytically ! ! D9 D(3,1,10,12) 153.2163 calculate D2E/DX2 analytically ! ! D10 D(3,1,10,14) -90.8904 calculate D2E/DX2 analytically ! ! D11 D(1,3,5,6) 167.3936 calculate D2E/DX2 analytically ! ! D12 D(1,3,5,7) -13.7671 calculate D2E/DX2 analytically ! ! D13 D(4,3,5,6) -11.4462 calculate D2E/DX2 analytically ! ! D14 D(4,3,5,7) 167.3931 calculate D2E/DX2 analytically ! ! D15 D(3,5,7,8) -177.9213 calculate D2E/DX2 analytically ! ! D16 D(3,5,7,9) -1.9317 calculate D2E/DX2 analytically ! ! D17 D(6,5,7,8) 0.8918 calculate D2E/DX2 analytically ! ! D18 D(6,5,7,9) 176.8814 calculate D2E/DX2 analytically ! ! D19 D(5,7,9,10) 30.0337 calculate D2E/DX2 analytically ! ! D20 D(5,7,9,11) 153.2158 calculate D2E/DX2 analytically ! ! D21 D(5,7,9,13) -90.8908 calculate D2E/DX2 analytically ! ! D22 D(8,7,9,10) -153.8908 calculate D2E/DX2 analytically ! ! D23 D(8,7,9,11) -30.7087 calculate D2E/DX2 analytically ! ! D24 D(8,7,9,13) 85.1846 calculate D2E/DX2 analytically ! ! D25 D(7,9,10,1) -42.1434 calculate D2E/DX2 analytically ! ! D26 D(7,9,10,12) -165.8295 calculate D2E/DX2 analytically ! ! D27 D(7,9,10,14) 78.1255 calculate D2E/DX2 analytically ! ! D28 D(11,9,10,1) -165.8292 calculate D2E/DX2 analytically ! ! D29 D(11,9,10,12) 70.4848 calculate D2E/DX2 analytically ! ! D30 D(11,9,10,14) -45.5602 calculate D2E/DX2 analytically ! ! D31 D(13,9,10,1) 78.1257 calculate D2E/DX2 analytically ! ! D32 D(13,9,10,12) -45.5603 calculate D2E/DX2 analytically ! ! D33 D(13,9,10,14) -161.6053 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.113785 -1.425039 0.064261 2 1 0 -0.115620 -2.506191 0.184837 3 6 0 -1.260186 -0.726222 0.103997 4 1 0 -2.211248 -1.226727 0.271963 5 6 0 -1.260176 0.726238 -0.103999 6 1 0 -2.211233 1.226756 -0.271958 7 6 0 -0.113766 1.425040 -0.064261 8 1 0 -0.115589 2.506193 -0.184827 9 6 0 1.195349 0.731472 0.239447 10 6 0 1.195339 -0.731487 -0.239447 11 1 0 2.036926 1.272249 -0.209178 12 1 0 2.036911 -1.272277 0.209172 13 1 0 1.361611 0.762825 1.330144 14 1 0 1.361596 -0.762837 -1.330145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087856 0.000000 3 C 1.343190 2.117748 0.000000 4 H 2.117031 2.456883 1.087767 0.000000 5 C 2.443464 3.441225 1.467277 2.204531 0.000000 6 H 3.397697 4.305247 2.204531 2.513052 1.087767 7 C 2.852975 3.939115 2.443464 3.397697 1.343190 8 H 3.939116 5.025997 3.441225 4.305245 2.117747 9 C 2.528846 3.493434 2.858823 3.929441 2.479433 10 C 1.512302 2.246821 2.479432 3.480178 2.858822 11 H 3.460591 4.366384 3.868192 4.952107 3.343662 12 H 2.160979 2.481235 3.343664 4.248867 3.868194 13 H 2.926773 3.765688 3.254922 4.224143 2.988624 14 H 2.135329 2.741646 2.988619 3.942988 3.254914 6 7 8 9 10 6 H 0.000000 7 C 2.117032 0.000000 8 H 2.456883 1.087856 0.000000 9 C 3.480178 1.512302 2.246820 0.000000 10 C 3.929441 2.528845 3.493435 1.539347 0.000000 11 H 4.248866 2.160977 2.481236 1.096338 2.173509 12 H 4.952109 3.460592 4.366386 2.173512 1.096338 13 H 3.942991 2.135329 2.741640 1.103742 2.173530 14 H 4.224139 2.926766 3.765685 2.173526 1.103742 11 12 13 14 11 H 0.000000 12 H 2.578688 0.000000 13 H 1.756438 2.419555 0.000000 14 H 2.419548 1.756439 3.066722 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.113798 -1.425038 -0.064261 2 1 0 0.115642 -2.506190 -0.184837 3 6 0 1.260193 -0.726211 -0.103997 4 1 0 2.211259 -1.226707 -0.271963 5 6 0 1.260170 0.726249 0.103999 6 1 0 2.211222 1.226776 0.271958 7 6 0 0.113753 1.425041 0.064261 8 1 0 0.115567 2.506194 0.184827 9 6 0 -1.195355 0.731461 -0.239447 10 6 0 -1.195332 -0.731498 0.239447 11 1 0 -2.036937 1.272231 0.209178 12 1 0 -2.036900 -1.272295 -0.209172 13 1 0 -1.361618 0.762813 -1.330144 14 1 0 -1.361589 -0.762849 1.330145 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0551371 5.0412141 2.6738385 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 0.215046540714 -2.692931660602 -0.121435862819 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 0.215046540714 -2.692931660602 -0.121435862819 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 0.215046540714 -2.692931660602 -0.121435862819 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 0.215046540714 -2.692931660602 -0.121435862819 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 0.218532306184 -4.736012817792 -0.349291481017 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 6 S 1 bf 17 - 17 0.218532306184 -4.736012817792 -0.349291481017 0.1612777588D+00 0.1000000000D+01 Atom C3 Shell 7 S 6 bf 18 - 18 2.381418758274 -1.372339702186 -0.196526020435 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 8 SP 3 bf 19 - 22 2.381418758274 -1.372339702186 -0.196526020435 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 9 SP 1 bf 23 - 26 2.381418758274 -1.372339702186 -0.196526020435 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 10 D 1 bf 27 - 32 2.381418758274 -1.372339702186 -0.196526020435 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 11 S 3 bf 33 - 33 4.178673861093 -2.318141142329 -0.513935760071 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 12 S 1 bf 34 - 34 4.178673861093 -2.318141142329 -0.513935760071 0.1612777588D+00 0.1000000000D+01 Atom C5 Shell 13 S 6 bf 35 - 35 2.381375520592 1.372411916510 0.196529456301 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 14 SP 3 bf 36 - 39 2.381375520592 1.372411916510 0.196529456301 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 15 SP 1 bf 40 - 43 2.381375520592 1.372411916510 0.196529456301 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 16 D 1 bf 44 - 49 2.381375520592 1.372411916510 0.196529456301 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 4.178604399571 2.318269798928 0.513925967854 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 4.178604399571 2.318269798928 0.513925967854 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 19 S 6 bf 52 - 52 0.214962874105 2.692937105956 0.121435519232 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 20 SP 3 bf 53 - 56 0.214962874105 2.692937105956 0.121435519232 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 21 SP 1 bf 57 - 60 0.214962874105 2.692937105956 0.121435519232 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 22 D 1 bf 61 - 66 0.214962874105 2.692937105956 0.121435519232 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 0.218389726812 4.736020214174 0.349272240170 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 0.218389726812 4.736020214174 0.349272240170 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 25 S 6 bf 69 - 69 -2.258894329392 1.382261593239 -0.452489425134 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 26 SP 3 bf 70 - 73 -2.258894329392 1.382261593239 -0.452489425134 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 27 SP 1 bf 74 - 77 -2.258894329392 1.382261593239 -0.452489425134 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 28 D 1 bf 78 - 83 -2.258894329392 1.382261593239 -0.452489425134 0.8000000000D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 -2.258850915767 -1.382330260125 0.452489081548 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C10 Shell 30 SP 3 bf 85 - 88 -2.258850915767 -1.382330260125 0.452489081548 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C10 Shell 31 SP 1 bf 89 - 92 -2.258850915767 -1.382330260125 0.452489081548 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 -2.258850915767 -1.382330260125 0.452489081548 0.8000000000D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -3.849253441441 2.404167918959 0.395288961231 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 -3.849253441441 2.404167918959 0.395288961231 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -3.849182454214 -2.404289358607 -0.395277966461 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 -3.849182454214 -2.404289358607 -0.395277966461 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -2.573084501101 1.441507390451 -2.513608049094 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 -2.573084501101 1.441507390451 -2.513608049094 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -2.573030588064 -1.441575960535 2.513609595234 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 -2.573030588064 -1.441575960535 2.513609595234 0.1612777588D+00 0.1000000000D+01 There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5645007932 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.41D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "H:\downloads\Year 3\Elective Comp- Transition States\Excerise 2\Exo\ReactantMin_PM6_opt\CyclohexadieneMin_b3lyp_opt_MO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=17061278. 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(RB3LYP) = -233.418911633 A.U. after 1 cycles NFock= 1 Conv=0.18D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 106 NOA= 22 NOB= 22 NVA= 84 NVB= 84 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=17008548. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 4.11D-15 2.22D-09 XBig12= 7.69D+01 6.76D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 4.11D-15 2.22D-09 XBig12= 1.03D+01 8.13D-01. 42 vectors produced by pass 2 Test12= 4.11D-15 2.22D-09 XBig12= 7.58D-02 7.05D-02. 42 vectors produced by pass 3 Test12= 4.11D-15 2.22D-09 XBig12= 1.12D-04 1.98D-03. 42 vectors produced by pass 4 Test12= 4.11D-15 2.22D-09 XBig12= 7.91D-08 5.50D-05. 19 vectors produced by pass 5 Test12= 4.11D-15 2.22D-09 XBig12= 4.69D-11 1.13D-06. 3 vectors produced by pass 6 Test12= 4.11D-15 2.22D-09 XBig12= 4.26D-14 3.60D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 232 with 45 vectors. Isotropic polarizability for W= 0.000000 57.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18492 -10.18472 -10.18127 -10.18126 -10.17872 Alpha occ. eigenvalues -- -10.17840 -0.83033 -0.73485 -0.73435 -0.61258 Alpha occ. eigenvalues -- -0.58242 -0.50042 -0.48281 -0.43744 -0.41431 Alpha occ. eigenvalues -- -0.40958 -0.38584 -0.36467 -0.32813 -0.31321 Alpha occ. eigenvalues -- -0.29946 -0.20555 Alpha virt. eigenvalues -- -0.01707 0.08746 0.09761 0.13978 0.14119 Alpha virt. eigenvalues -- 0.15340 0.16852 0.17391 0.19455 0.21217 Alpha virt. eigenvalues -- 0.23463 0.25644 0.26981 0.34224 0.40899 Alpha virt. eigenvalues -- 0.48254 0.48778 0.53093 0.55216 0.58233 Alpha virt. eigenvalues -- 0.58613 0.60165 0.60877 0.63744 0.64319 Alpha virt. eigenvalues -- 0.64838 0.66198 0.72457 0.73461 0.76574 Alpha virt. eigenvalues -- 0.83399 0.85030 0.85170 0.86527 0.87667 Alpha virt. eigenvalues -- 0.90949 0.91250 0.94334 0.95279 0.96503 Alpha virt. eigenvalues -- 1.06351 1.06649 1.08624 1.16681 1.25071 Alpha virt. eigenvalues -- 1.34547 1.38584 1.41081 1.50867 1.51745 Alpha virt. eigenvalues -- 1.57896 1.59834 1.70373 1.72751 1.85287 Alpha virt. eigenvalues -- 1.86111 1.90194 1.93370 1.94366 2.00737 Alpha virt. eigenvalues -- 2.03657 2.05492 2.18146 2.18780 2.22637 Alpha virt. eigenvalues -- 2.23838 2.32812 2.38327 2.38966 2.52032 Alpha virt. eigenvalues -- 2.53049 2.56006 2.60916 2.67942 2.69192 Alpha virt. eigenvalues -- 2.74457 2.94612 3.17519 4.09921 4.16102 Alpha virt. eigenvalues -- 4.17207 4.37322 4.38665 4.60254 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18492 -10.18472 -10.18127 -10.18126 -10.17872 1 1 C 1S 0.02261 0.02469 0.68914 0.69740 -0.11375 2 2S 0.00083 0.00112 0.03428 0.03470 -0.00613 3 2PX 0.00013 0.00007 -0.00007 -0.00010 -0.00020 4 2PY -0.00013 0.00001 0.00011 0.00011 -0.00021 5 2PZ -0.00001 -0.00003 0.00002 0.00005 -0.00002 6 3S 0.00313 0.00424 -0.01044 -0.01078 0.00523 7 3PX -0.00192 -0.00161 -0.00001 0.00002 0.00117 8 3PY 0.00130 0.00170 -0.00187 -0.00164 0.00153 9 3PZ 0.00036 0.00042 -0.00038 -0.00025 0.00013 10 4XX -0.00050 -0.00047 -0.00635 -0.00650 0.00087 11 4YY -0.00030 -0.00034 -0.00643 -0.00651 0.00094 12 4ZZ -0.00040 -0.00031 -0.00662 -0.00668 0.00096 13 4XY 0.00007 0.00012 0.00011 0.00009 -0.00001 14 4XZ 0.00003 0.00006 -0.00001 -0.00003 0.00002 15 4YZ -0.00005 0.00004 0.00001 0.00002 0.00001 16 2 H 1S -0.00007 -0.00005 -0.00031 -0.00028 0.00003 17 2S 0.00037 0.00020 0.00095 0.00110 0.00009 18 3 C 1S 0.00111 0.00183 0.11295 0.10179 0.69255 19 2S -0.00011 0.00019 0.00512 0.00471 0.03442 20 2PX 0.00011 -0.00001 0.00022 0.00023 -0.00009 21 2PY -0.00001 0.00005 0.00003 0.00019 -0.00008 22 2PZ 0.00000 -0.00005 -0.00003 0.00000 0.00000 23 3S 0.00037 -0.00226 0.00253 0.00301 -0.00822 24 3PX -0.00016 0.00101 -0.00164 -0.00204 0.00130 25 3PY -0.00034 -0.00138 -0.00028 -0.00033 0.00074 26 3PZ -0.00002 -0.00014 0.00022 0.00018 -0.00014 27 4XX 0.00000 0.00005 -0.00122 -0.00114 -0.00652 28 4YY 0.00001 0.00001 -0.00128 -0.00114 -0.00680 29 4ZZ -0.00011 0.00004 -0.00123 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0.00001 -0.00003 50 6 H 1S -0.00004 0.00007 -0.00006 0.00002 -0.00031 51 2S 0.00013 0.00033 0.00051 -0.00041 0.00116 52 7 C 1S 0.02261 -0.02469 0.69559 -0.69096 -0.11379 53 2S 0.00083 -0.00112 0.03460 -0.03438 -0.00613 54 2PX 0.00013 -0.00007 -0.00008 0.00010 -0.00020 55 2PY 0.00013 0.00001 -0.00011 0.00010 0.00021 56 2PZ 0.00001 -0.00003 -0.00002 0.00005 0.00002 57 3S 0.00313 -0.00424 -0.01054 0.01068 0.00523 58 3PX -0.00192 0.00161 -0.00001 -0.00002 0.00117 59 3PY -0.00130 0.00170 0.00188 -0.00162 -0.00153 60 3PZ -0.00036 0.00042 0.00038 -0.00025 -0.00013 61 4XX -0.00050 0.00047 -0.00641 0.00644 0.00087 62 4YY -0.00030 0.00034 -0.00649 0.00645 0.00094 63 4ZZ -0.00040 0.00031 -0.00668 0.00662 0.00096 64 4XY -0.00007 0.00012 -0.00011 0.00008 0.00001 65 4XZ -0.00003 0.00006 0.00001 -0.00003 -0.00002 66 4YZ -0.00005 -0.00004 0.00001 -0.00002 0.00001 67 8 H 1S -0.00007 0.00005 -0.00031 0.00028 0.00003 68 2S 0.00037 -0.00020 0.00096 -0.00109 0.00009 69 9 C 1S 0.70176 -0.70182 -0.02282 0.02472 0.00255 70 2S 0.03531 -0.03572 -0.00137 0.00123 0.00008 71 2PX 0.00008 -0.00004 -0.00019 0.00010 -0.00006 72 2PY 0.00001 0.00005 0.00006 0.00013 -0.00001 73 2PZ -0.00004 -0.00003 0.00000 0.00012 0.00002 74 3S -0.01091 0.01837 0.00281 -0.00301 -0.00067 75 3PX -0.00104 0.00116 0.00164 -0.00116 -0.00021 76 3PY -0.00112 -0.00207 0.00004 -0.00056 -0.00004 77 3PZ 0.00020 0.00101 -0.00014 -0.00065 -0.00015 78 4XX -0.00642 0.00622 -0.00002 -0.00001 0.00004 79 4YY -0.00661 0.00607 0.00003 -0.00005 0.00001 80 4ZZ -0.00635 0.00616 0.00013 -0.00021 -0.00004 81 4XY -0.00006 0.00002 -0.00014 0.00010 0.00004 82 4XZ -0.00003 0.00006 -0.00006 0.00004 0.00003 83 4YZ 0.00011 0.00003 -0.00006 0.00002 0.00002 84 10 C 1S 0.70171 0.70187 -0.02259 -0.02493 0.00255 85 2S 0.03531 0.03572 -0.00136 -0.00125 0.00008 86 2PX 0.00008 0.00004 -0.00019 -0.00010 -0.00006 87 2PY -0.00001 0.00005 -0.00006 0.00013 0.00001 88 2PZ 0.00004 -0.00003 0.00000 0.00012 -0.00002 89 3S -0.01091 -0.01837 0.00279 0.00304 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2S -0.00549 0.17663 -0.03002 -0.24689 0.02810 3 2PX -0.00015 0.01119 -0.10978 -0.02206 0.16971 4 2PY -0.00014 0.05461 -0.01065 -0.02040 0.00576 5 2PZ 0.00001 0.00628 0.01059 -0.00576 -0.03161 6 3S 0.00800 0.11312 -0.02387 -0.19781 0.04091 7 3PX 0.00095 -0.00120 -0.01981 0.00003 0.04194 8 3PY 0.00296 0.00356 -0.00227 0.00033 0.00748 9 3PZ 0.00020 0.00043 0.00184 -0.00085 -0.00807 10 4XX 0.00065 0.00303 0.00195 -0.00255 -0.00214 11 4YY 0.00076 0.00222 -0.00019 -0.00092 0.00024 12 4ZZ 0.00087 -0.00972 0.00191 0.01192 -0.00209 13 4XY -0.00005 0.00075 -0.00968 -0.00131 0.00817 14 4XZ 0.00003 -0.00182 -0.00154 0.00232 0.00231 15 4YZ -0.00001 0.00156 0.00077 -0.00205 -0.00181 16 2 H 1S 0.00006 0.03672 -0.00652 -0.07585 0.00977 17 2S 0.00021 0.00377 -0.00150 -0.01736 0.00452 18 3 C 1S 0.69492 -0.09470 0.10590 0.07315 -0.07805 19 2S 0.03506 0.18075 -0.20691 -0.14545 0.15890 20 2PX -0.00018 -0.05350 -0.00088 0.06344 -0.00990 21 2PY 0.00030 0.02013 -0.03758 0.08558 -0.09619 22 2PZ 0.00005 0.00798 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33 4 H 1S 0.32040 0.20510 -0.25322 -0.13572 0.02209 34 2S 0.02087 -0.01963 -0.10277 0.05715 0.33800 35 5 C 1S 0.01262 -0.01250 0.00361 -0.00137 0.03139 36 2S -0.10382 -0.05430 0.04749 -0.28333 0.54268 37 2PX -0.06678 0.02796 -0.08494 0.10428 -0.25678 38 2PY 0.10587 -0.08270 -0.06813 0.13927 0.06680 39 2PZ -0.00963 -0.01978 -0.01136 0.00490 0.02651 40 3S -0.27629 -0.44225 0.81637 0.33450 -1.71158 41 3PX -0.05839 -0.02139 -0.76155 -0.09600 1.09962 42 3PY -0.26272 0.09067 0.01805 -0.12017 0.63148 43 3PZ -0.08297 0.00253 -0.09858 -0.03829 0.26417 44 4XX -0.34232 0.14816 -0.19968 -0.06879 -0.15815 45 4YY 0.19761 -0.11879 0.00147 0.21729 0.00400 46 4ZZ 0.13868 -0.11519 0.23209 -0.15450 0.22352 47 4XY -0.20877 -0.45486 -0.12179 0.22340 0.12759 48 4XZ 0.01441 -0.08773 0.00247 -0.04752 -0.30363 49 4YZ 0.17373 0.18750 -0.00865 0.25205 0.09960 50 6 H 1S 0.32040 0.20509 0.25323 -0.13573 -0.02209 51 2S 0.02087 -0.01963 0.10277 0.05715 -0.33799 52 7 C 1S 0.00196 -0.01750 0.02883 -0.00467 0.02018 53 2S 0.01335 -0.56060 0.43060 0.29390 0.20633 54 2PX -0.08713 -0.19225 -0.02777 -0.00850 0.06751 55 2PY -0.07381 0.23316 -0.15524 -0.16511 -0.11820 56 2PZ -0.00600 -0.02905 -0.05134 -0.06279 -0.03416 57 3S -0.06224 0.95988 -1.94982 -0.23674 0.62442 58 3PX 0.20404 0.26496 0.00255 -0.11105 -0.09937 59 3PY -0.10857 -0.78222 0.85880 0.01757 -0.24726 60 3PZ -0.16721 -0.20130 0.33116 -0.03760 -0.25929 61 4XX 0.05222 0.10487 0.06450 -0.04031 -0.25620 62 4YY -0.22711 -0.01773 -0.30095 -0.13090 -0.03918 63 4ZZ 0.20210 -0.18642 0.23646 0.20969 0.41756 64 4XY 0.00953 -0.17071 0.07583 -0.05676 0.17630 65 4XZ 0.22205 0.14136 -0.25762 0.12196 -0.15178 66 4YZ 0.08686 0.15874 -0.35468 0.09989 0.29848 67 8 H 1S 0.20326 0.04462 0.26996 0.12299 0.01476 68 2S 0.05347 0.17802 -0.24375 0.01843 0.04231 69 9 C 1S 0.02414 0.00920 -0.03654 -0.00397 0.01614 70 2S -0.32009 0.29481 -0.33691 0.18631 0.14965 71 2PX -0.08018 -0.00340 0.04018 0.02350 0.01970 72 2PY 0.11255 -0.19447 -0.04090 -0.06135 0.07703 73 2PZ 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0.92098 54 2PX -0.09251 55 2PY 0.11567 56 2PZ 0.00894 57 3S 1.89365 58 3PX -0.06193 59 3PY -0.49304 60 3PZ -0.07179 61 4XX -0.91544 62 4YY -0.65590 63 4ZZ -0.57219 64 4XY 0.01875 65 4XZ -0.06594 66 4YZ 0.00215 67 8 H 1S 0.03560 68 2S -0.08977 69 9 C 1S 0.24731 70 2S -1.28110 71 2PX 0.05880 72 2PY -0.01908 73 2PZ 0.04634 74 3S -2.46022 75 3PX -0.23243 76 3PY 0.19113 77 3PZ -0.16279 78 4XX 0.99260 79 4YY 1.08172 80 4ZZ 0.87856 81 4XY 0.08140 82 4XZ 0.01527 83 4YZ -0.03348 84 10 C 1S -0.24731 85 2S 1.28110 86 2PX -0.05880 87 2PY -0.01908 88 2PZ 0.04634 89 3S 2.46022 90 3PX 0.23243 91 3PY 0.19114 92 3PZ -0.16279 93 4XX -0.99260 94 4YY -1.08172 95 4ZZ -0.87856 96 4XY 0.08140 97 4XZ 0.01527 98 4YZ 0.03348 99 11 H 1S 0.00603 100 2S 0.30353 101 12 H 1S -0.00603 102 2S -0.30353 103 13 H 1S 0.03148 104 2S 0.22408 105 14 H 1S -0.03148 106 2S -0.22408 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05314 2 2S -0.06409 0.32776 3 2PX -0.00431 0.00282 0.41174 4 2PY 0.00008 0.00464 0.01378 0.41498 5 2PZ 0.00048 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0.00000 -0.00018 -0.00031 -0.00169 -0.00020 106 2S -0.00002 -0.00264 -0.00530 -0.00622 -0.00043 76 77 78 79 80 76 3PY 0.07632 77 3PZ 0.00000 0.08501 78 4XX 0.00000 0.00000 0.00125 79 4YY 0.00000 0.00000 -0.00002 0.00120 80 4ZZ 0.00000 0.00000 -0.00020 -0.00020 0.00191 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 C 1S -0.00141 -0.00018 0.00000 -0.00010 0.00000 85 2S 0.01839 0.00254 -0.00024 0.00217 -0.00024 86 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 87 2PY 0.02479 0.00598 -0.00070 0.00123 -0.00039 88 2PZ 0.00540 -0.00196 -0.00001 0.00094 0.00001 89 3S 0.02151 0.00212 -0.00099 0.00305 -0.00073 90 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 91 3PY 0.00846 0.00450 -0.00148 0.00096 -0.00060 92 3PZ 0.00450 -0.00281 -0.00008 0.00066 -0.00032 93 4XX -0.00148 -0.00008 0.00001 0.00001 -0.00001 94 4YY 0.00096 0.00066 0.00001 0.00002 -0.00007 95 4ZZ -0.00060 -0.00032 -0.00001 -0.00007 0.00003 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00016 0.00030 -0.00002 -0.00003 -0.00001 99 11 H 1S 0.01430 0.00990 0.00209 -0.00046 -0.00071 100 2S 0.01458 0.01048 0.00284 -0.00039 -0.00171 101 12 H 1S -0.00251 0.00000 0.00001 0.00006 -0.00001 102 2S -0.00986 0.00000 0.00027 0.00018 -0.00022 103 13 H 1S 0.00007 0.06164 -0.00095 -0.00097 0.00747 104 2S 0.00006 0.06231 -0.00264 -0.00250 0.00708 105 14 H 1S -0.00177 -0.00201 0.00000 -0.00001 0.00005 106 2S -0.00496 -0.00933 -0.00018 -0.00045 0.00091 81 82 83 84 85 81 4XY 0.00130 82 4XZ 0.00000 0.00072 83 4YZ 0.00000 0.00000 0.00058 84 10 C 1S 0.00000 0.00000 -0.00003 2.05057 85 2S 0.00000 0.00000 0.00050 -0.01171 0.30585 86 2PX 0.00109 0.00005 0.00000 0.00000 0.00000 87 2PY 0.00000 0.00000 0.00105 0.00000 0.00000 88 2PZ 0.00000 0.00000 0.00029 0.00000 0.00000 89 3S 0.00000 0.00000 0.00027 -0.03404 0.22792 90 3PX 0.00070 0.00009 0.00000 0.00000 0.00000 91 3PY 0.00000 0.00000 0.00016 0.00000 0.00000 92 3PZ 0.00000 0.00000 0.00030 0.00000 0.00000 93 4XX 0.00000 0.00000 -0.00002 -0.00134 -0.00192 94 4YY 0.00000 0.00000 -0.00003 -0.00123 -0.00377 95 4ZZ 0.00000 0.00000 -0.00001 -0.00141 -0.00045 96 4XY -0.00016 0.00002 0.00000 0.00000 0.00000 97 4XZ 0.00002 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 -0.00002 0.00000 0.00000 99 11 H 1S 0.00263 0.00158 0.00071 0.00000 -0.00012 100 2S 0.00056 0.00035 0.00015 0.00013 -0.00208 101 12 H 1S 0.00005 0.00000 0.00000 -0.00170 0.02778 102 2S 0.00022 0.00000 0.00000 -0.00067 0.01076 103 13 H 1S 0.00000 0.00038 0.00002 0.00000 -0.00014 104 2S 0.00000 0.00012 0.00001 0.00013 -0.00242 105 14 H 1S 0.00000 0.00000 0.00007 -0.00158 0.02634 106 2S 0.00001 -0.00002 0.00021 -0.00043 0.00857 86 87 88 89 90 86 2PX 0.39556 87 2PY 0.00000 0.38817 88 2PZ 0.00000 0.00000 0.40177 89 3S 0.00000 0.00000 0.00000 0.28459 90 3PX 0.10394 0.00000 0.00000 0.00000 0.09152 91 3PY 0.00000 0.09594 0.00000 0.00000 0.00000 92 3PZ 0.00000 0.00000 0.10451 0.00000 0.00000 93 4XX 0.00000 0.00000 0.00000 -0.00046 0.00000 94 4YY 0.00000 0.00000 0.00000 -0.00295 0.00000 95 4ZZ 0.00000 0.00000 0.00000 -0.00026 0.00000 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 H 1S -0.00008 -0.00042 0.00000 -0.00231 -0.00033 100 2S -0.00110 -0.00629 0.00001 -0.00714 -0.00133 101 12 H 1S 0.05705 0.02348 0.01734 0.03186 0.03592 102 2S 0.03647 0.01576 0.01171 0.00795 0.03427 103 13 H 1S 0.00000 -0.00018 -0.00031 -0.00169 -0.00020 104 2S -0.00002 -0.00264 -0.00530 -0.00622 -0.00043 105 14 H 1S 0.00196 0.00003 0.09362 0.03056 0.00177 106 2S 0.00113 0.00002 0.06136 0.00316 0.00127 91 92 93 94 95 91 3PY 0.07632 92 3PZ 0.00000 0.08501 93 4XX 0.00000 0.00000 0.00125 94 4YY 0.00000 0.00000 -0.00002 0.00120 95 4ZZ 0.00000 0.00000 -0.00020 -0.00020 0.00191 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 H 1S -0.00251 0.00000 0.00001 0.00006 -0.00001 100 2S -0.00986 0.00000 0.00027 0.00018 -0.00022 101 12 H 1S 0.01431 0.00990 0.00209 -0.00046 -0.00071 102 2S 0.01458 0.01048 0.00284 -0.00039 -0.00171 103 13 H 1S -0.00177 -0.00201 0.00000 -0.00001 0.00005 104 2S -0.00496 -0.00933 -0.00018 -0.00045 0.00091 105 14 H 1S 0.00007 0.06164 -0.00095 -0.00097 0.00747 106 2S 0.00006 0.06231 -0.00264 -0.00250 0.00708 96 97 98 99 100 96 4XY 0.00130 97 4XZ 0.00000 0.00072 98 4YZ 0.00000 0.00000 0.00058 99 11 H 1S 0.00005 0.00000 0.00000 0.21525 100 2S 0.00022 0.00000 0.00000 0.11366 0.15703 101 12 H 1S 0.00263 0.00158 0.00071 0.00000 -0.00005 102 2S 0.00056 0.00035 0.00015 -0.00005 0.00003 103 13 H 1S 0.00000 0.00000 0.00007 -0.00046 -0.00741 104 2S 0.00001 -0.00002 0.00021 -0.00766 -0.02224 105 14 H 1S 0.00000 0.00038 0.00002 -0.00002 -0.00091 106 2S 0.00000 0.00012 0.00001 -0.00119 -0.00488 101 102 103 104 105 101 12 H 1S 0.21525 102 2S 0.11366 0.15703 103 13 H 1S -0.00002 -0.00091 0.21336 104 2S -0.00119 -0.00488 0.11385 0.16554 105 14 H 1S -0.00046 -0.00741 0.00000 0.00047 0.21336 106 2S -0.00766 -0.02224 0.00047 0.00576 0.11385 106 106 2S 0.16554 Gross orbital populations: 1 1 1 C 1S 1.99186 2 2S 0.70786 3 2PX 0.74281 4 2PY 0.73836 5 2PZ 0.56640 6 3S 0.53288 7 3PX 0.18344 8 3PY 0.23506 9 3PZ 0.41581 10 4XX 0.00014 11 4YY 0.01411 12 4ZZ -0.02353 13 4XY 0.00951 14 4XZ 0.00646 15 4YZ 0.00195 16 2 H 1S 0.53226 17 2S 0.34173 18 3 C 1S 1.99184 19 2S 0.70864 20 2PX 0.75983 21 2PY 0.73305 22 2PZ 0.57774 23 3S 0.50227 24 3PX 0.20179 25 3PY 0.20064 26 3PZ 0.43062 27 4XX 0.01008 28 4YY 0.00172 29 4ZZ -0.02346 30 4XY 0.01195 31 4XZ 0.00384 32 4YZ 0.00533 33 4 H 1S 0.53344 34 2S 0.34385 35 5 C 1S 1.99184 36 2S 0.70864 37 2PX 0.75983 38 2PY 0.73305 39 2PZ 0.57774 40 3S 0.50227 41 3PX 0.20179 42 3PY 0.20064 43 3PZ 0.43063 44 4XX 0.01008 45 4YY 0.00172 46 4ZZ -0.02346 47 4XY 0.01195 48 4XZ 0.00384 49 4YZ 0.00533 50 6 H 1S 0.53344 51 2S 0.34385 52 7 C 1S 1.99186 53 2S 0.70786 54 2PX 0.74281 55 2PY 0.73836 56 2PZ 0.56640 57 3S 0.53288 58 3PX 0.18344 59 3PY 0.23506 60 3PZ 0.41581 61 4XX 0.00014 62 4YY 0.01411 63 4ZZ -0.02353 64 4XY 0.00951 65 4XZ 0.00646 66 4YZ 0.00195 67 8 H 1S 0.53226 68 2S 0.34173 69 9 C 1S 1.99208 70 2S 0.68029 71 2PX 0.70624 72 2PY 0.69373 73 2PZ 0.71187 74 3S 0.59788 75 3PX 0.30106 76 3PY 0.25597 77 3PZ 0.33252 78 4XX 0.00163 79 4YY -0.00283 80 4ZZ 0.00723 81 4XY 0.01052 82 4XZ 0.00562 83 4YZ 0.00492 84 10 C 1S 1.99208 85 2S 0.68029 86 2PX 0.70624 87 2PY 0.69373 88 2PZ 0.71187 89 3S 0.59788 90 3PX 0.30106 91 3PY 0.25598 92 3PZ 0.33252 93 4XX 0.00163 94 4YY -0.00283 95 4ZZ 0.00723 96 4XY 0.01052 97 4XZ 0.00562 98 4YZ 0.00492 99 11 H 1S 0.53051 100 2S 0.32995 101 12 H 1S 0.53051 102 2S 0.32995 103 13 H 1S 0.52572 104 2S 0.32480 105 14 H 1S 0.52572 106 2S 0.32480 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.934179 0.361436 0.665194 -0.050027 -0.032197 0.005834 2 H 0.361436 0.600706 -0.035833 -0.008021 0.005070 -0.000168 3 C 0.665194 -0.035833 4.826463 0.361580 0.435926 -0.047895 4 H -0.050027 -0.008021 0.361580 0.615025 -0.047895 -0.005113 5 C -0.032197 0.005070 0.435926 -0.047895 4.826463 0.361579 6 H 0.005834 -0.000168 -0.047895 -0.005113 0.361579 0.615026 7 C -0.039859 0.000278 -0.032197 0.005834 0.665194 -0.050027 8 H 0.000278 0.000013 0.005070 -0.000168 -0.035833 -0.008021 9 C -0.028036 0.003778 -0.027380 -0.000093 -0.035391 0.006480 10 C 0.371951 -0.051540 -0.035391 0.006480 -0.027380 -0.000093 11 H 0.003797 -0.000140 0.000777 0.000009 0.003138 -0.000148 12 H -0.029605 -0.004161 0.003138 -0.000148 0.000777 0.000009 13 H 0.001462 0.000035 0.003805 0.000007 -0.007372 -0.000178 14 H -0.041275 0.002543 -0.007372 -0.000178 0.003805 0.000007 7 8 9 10 11 12 1 C -0.039859 0.000278 -0.028036 0.371951 0.003797 -0.029605 2 H 0.000278 0.000013 0.003778 -0.051540 -0.000140 -0.004161 3 C -0.032197 0.005070 -0.027380 -0.035391 0.000777 0.003138 4 H 0.005834 -0.000168 -0.000093 0.006480 0.000009 -0.000148 5 C 0.665194 -0.035833 -0.035391 -0.027380 0.003138 0.000777 6 H -0.050027 -0.008021 0.006480 -0.000093 -0.000148 0.000009 7 C 4.934180 0.361436 0.371951 -0.028036 -0.029605 0.003797 8 H 0.361436 0.600706 -0.051540 0.003778 -0.004161 -0.000140 9 C 0.371951 -0.051540 5.031001 0.372947 0.364922 -0.032892 10 C -0.028036 0.003778 0.372947 5.031000 -0.032892 0.364922 11 H -0.029605 -0.004161 0.364922 -0.032892 0.599601 -0.000074 12 H 0.003797 -0.000140 -0.032892 0.364922 -0.000074 0.599600 13 H -0.041275 0.002543 0.359873 -0.036897 -0.037780 -0.006994 14 H 0.001462 0.000035 -0.036897 0.359873 -0.006994 -0.037780 13 14 1 C 0.001462 -0.041275 2 H 0.000035 0.002543 3 C 0.003805 -0.007372 4 H 0.000007 -0.000178 5 C -0.007372 0.003805 6 H -0.000178 0.000007 7 C -0.041275 0.001462 8 H 0.002543 0.000035 9 C 0.359873 -0.036897 10 C -0.036897 0.359873 11 H -0.037780 -0.006994 12 H -0.006994 -0.037780 13 H 0.606596 0.006701 14 H 0.006701 0.606596 Mulliken charges: 1 1 C -0.123132 2 H 0.126005 3 C -0.115884 4 H 0.122709 5 C -0.115883 6 H 0.122709 7 C -0.123133 8 H 0.126005 9 C -0.298722 10 C -0.298723 11 H 0.139549 12 H 0.139549 13 H 0.149475 14 H 0.149475 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002873 3 C 0.006826 5 C 0.006826 7 C 0.002873 9 C -0.009698 10 C -0.009699 APT charges: 1 1 C -0.029357 2 H -0.002478 3 C 0.000948 4 H 0.001332 5 C 0.000948 6 H 0.001332 7 C -0.029357 8 H -0.002478 9 C 0.103947 10 C 0.103948 11 H -0.030997 12 H -0.030997 13 H -0.043395 14 H -0.043395 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.031835 3 C 0.002280 5 C 0.002280 7 C -0.031835 9 C 0.029555 10 C 0.029556 Electronic spatial extent (au): = 508.2480 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3779 Y= 0.0000 Z= 0.0000 Tot= 0.3779 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2368 YY= -34.5693 ZZ= -38.5586 XY= 0.0000 XZ= 0.0000 YZ= 0.3999 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5515 YY= 1.2190 ZZ= -2.7704 XY= 0.0000 XZ= 0.0000 YZ= 0.3999 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.8110 YYY= 0.0000 ZZZ= 0.0000 XYY= -0.2237 XXY= 0.0001 XXZ= 0.0000 XZZ= -2.6597 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.6647 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -305.9000 YYYY= -295.4542 ZZZZ= -60.8055 XXXY= 0.0001 XXXZ= -0.0002 YYYX= -0.0001 YYYZ= 4.1324 ZZZX= 0.0000 ZZZY= -1.8226 XXYY= -102.1098 XXZZ= -65.2264 YYZZ= -67.0381 XXYZ= 2.9927 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.185645007932D+02 E-N=-9.769190747977D+02 KE= 2.310711827682D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.184920 15.882056 2 O -10.184716 15.887379 3 O -10.181268 15.879022 4 O -10.181264 15.879183 5 O -10.178719 15.878817 6 O -10.178403 15.886170 7 O -0.830332 1.419710 8 O -0.734846 1.480599 9 O -0.734351 1.570772 10 O -0.612576 1.422472 11 O -0.582416 1.404140 12 O -0.500417 0.933247 13 O -0.482812 1.204858 14 O -0.437440 1.017377 15 O -0.414314 1.375261 16 O -0.409576 1.201304 17 O -0.385843 1.196177 18 O -0.364675 1.090098 19 O -0.328126 1.372554 20 O -0.313209 1.333358 21 O -0.299462 1.035138 22 O -0.205546 1.185898 23 V -0.017069 1.274980 24 V 0.087463 1.263811 25 V 0.097610 0.949716 26 V 0.139781 0.930183 27 V 0.141187 1.058464 28 V 0.153395 0.988438 29 V 0.168520 1.270969 30 V 0.173907 1.208661 31 V 0.194545 1.184284 32 V 0.212169 1.077971 33 V 0.234629 1.427122 34 V 0.256442 1.641021 35 V 0.269811 1.467098 36 V 0.342236 1.413672 37 V 0.408994 1.817361 38 V 0.482544 1.628987 39 V 0.487783 1.517134 40 V 0.530927 1.952905 41 V 0.552158 1.763248 42 V 0.582335 1.939433 43 V 0.586129 2.106079 44 V 0.601647 2.225240 45 V 0.608765 2.044912 46 V 0.637444 2.140805 47 V 0.643190 2.560537 48 V 0.648376 1.998480 49 V 0.661981 2.269773 50 V 0.724567 2.229830 51 V 0.734610 2.176508 52 V 0.765739 2.541181 53 V 0.833990 2.579226 54 V 0.850296 2.670061 55 V 0.851700 2.755897 56 V 0.865272 2.639034 57 V 0.876670 2.647892 58 V 0.909488 2.725662 59 V 0.912497 2.524761 60 V 0.943336 2.608218 61 V 0.952787 2.655170 62 V 0.965033 2.505948 63 V 1.063509 2.192657 64 V 1.066487 2.231576 65 V 1.086240 2.134892 66 V 1.166812 2.259995 67 V 1.250712 2.325497 68 V 1.345465 2.444138 69 V 1.385844 2.441975 70 V 1.410807 2.480997 71 V 1.508666 2.637494 72 V 1.517453 2.712590 73 V 1.578959 2.734087 74 V 1.598335 2.740438 75 V 1.703734 2.741763 76 V 1.727510 3.076382 77 V 1.852870 3.098322 78 V 1.861107 3.120885 79 V 1.901941 3.181545 80 V 1.933704 3.448478 81 V 1.943663 3.337669 82 V 2.007365 3.403588 83 V 2.036569 3.319268 84 V 2.054916 3.425733 85 V 2.181458 3.483806 86 V 2.187801 3.599443 87 V 2.226373 3.577583 88 V 2.238376 3.488113 89 V 2.328119 3.649496 90 V 2.383269 3.764802 91 V 2.389658 3.743515 92 V 2.520316 3.899243 93 V 2.530495 4.100123 94 V 2.560057 3.895428 95 V 2.609161 4.085067 96 V 2.679424 4.302550 97 V 2.691920 4.552689 98 V 2.744574 4.443315 99 V 2.946118 4.825198 100 V 3.175191 4.902850 101 V 4.099209 10.157267 102 V 4.161020 10.201544 103 V 4.172066 10.226410 104 V 4.373225 10.217958 105 V 4.386651 10.231199 106 V 4.602538 10.324263 Total kinetic energy from orbitals= 2.310711827682D+02 Exact polarizability: 69.202 0.000 69.193 0.000 1.580 34.738 Approx polarizability: 104.985 0.000 105.271 0.000 2.438 51.097 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -13.6951 -10.5849 -7.2759 -0.0006 0.0004 0.0006 Low frequencies --- 188.7898 300.7731 480.9620 Diagonal vibrational polarizability: 0.9957616 1.1415519 3.9901407 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 -- 188.7898 300.7727 480.9620 Red. masses -- 1.7771 2.2143 2.7308 Frc consts -- 0.0373 0.1180 0.3722 IR Inten -- 0.5319 0.7616 5.2897 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.05 0.00 0.00 0.18 -0.09 0.05 -0.05 2 1 0.06 -0.03 0.17 0.05 -0.03 0.45 0.04 0.08 -0.34 3 6 0.02 -0.01 0.09 -0.02 0.03 -0.13 -0.11 0.11 0.04 4 1 0.04 -0.04 0.24 -0.04 -0.01 -0.13 -0.17 0.06 -0.15 5 6 0.02 0.01 -0.09 0.02 0.03 -0.13 0.11 0.11 0.04 6 1 0.04 0.04 -0.24 0.04 -0.01 -0.13 0.17 0.06 -0.15 7 6 0.02 0.01 -0.05 0.00 0.00 0.18 0.09 0.05 -0.05 8 1 0.06 0.03 -0.17 -0.05 -0.03 0.45 -0.04 0.08 -0.34 9 6 -0.04 0.05 0.14 0.05 -0.01 -0.04 0.13 -0.13 0.07 10 6 -0.04 -0.05 -0.14 -0.05 -0.01 -0.04 -0.13 -0.13 0.07 11 1 0.07 0.00 0.41 -0.07 0.00 -0.29 0.09 0.00 -0.19 12 1 0.07 0.00 -0.41 0.07 0.00 -0.29 -0.09 0.00 -0.19 13 1 -0.29 0.28 0.18 0.34 -0.08 -0.09 0.31 -0.33 0.03 14 1 -0.29 -0.28 -0.18 -0.34 -0.08 -0.09 -0.31 -0.33 0.03 4 5 6 A A A Frequencies -- 519.2322 572.6223 674.6797 Red. masses -- 2.1601 5.4083 1.2806 Frc consts -- 0.3431 1.0448 0.3434 IR Inten -- 0.2271 0.1682 51.8077 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.15 0.00 0.34 -0.01 -0.04 0.01 -0.06 2 1 -0.01 -0.02 0.02 -0.07 0.36 -0.19 0.10 -0.05 0.45 3 6 0.00 -0.02 0.17 0.21 0.03 0.03 -0.05 0.04 -0.02 4 1 0.04 -0.08 0.52 0.06 -0.22 -0.05 -0.03 -0.07 0.43 5 6 0.00 0.02 -0.17 0.21 -0.03 -0.03 0.05 0.04 -0.02 6 1 0.04 0.08 -0.52 0.06 0.22 0.05 0.03 -0.07 0.43 7 6 -0.03 0.00 0.15 0.00 -0.34 0.01 0.04 0.01 -0.06 8 1 -0.01 0.02 -0.02 -0.07 -0.36 0.19 -0.10 -0.05 0.45 9 6 0.01 -0.02 0.01 -0.19 -0.06 -0.03 0.02 -0.04 -0.01 10 6 0.01 0.02 -0.01 -0.19 0.06 0.03 -0.02 -0.04 -0.01 11 1 -0.13 -0.05 -0.23 -0.03 0.19 -0.03 0.13 -0.01 0.16 12 1 -0.13 0.05 0.23 -0.03 -0.19 0.03 -0.13 -0.01 0.16 13 1 0.31 -0.07 -0.04 -0.18 -0.07 -0.03 -0.19 -0.02 0.03 14 1 0.31 0.07 0.04 -0.18 0.07 0.03 0.19 -0.02 0.03 7 8 9 A A A Frequencies -- 765.3953 781.7105 858.9079 Red. masses -- 1.6608 1.4972 3.3454 Frc consts -- 0.5732 0.5390 1.4541 IR Inten -- 8.0386 0.7829 0.5489 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.05 0.08 -0.01 0.05 -0.03 0.10 -0.13 -0.03 2 1 0.07 -0.02 -0.16 0.07 -0.02 0.62 0.31 -0.15 0.06 3 6 -0.09 0.06 0.02 -0.01 0.04 -0.13 0.08 -0.02 -0.04 4 1 -0.13 0.06 -0.23 0.02 -0.03 0.26 0.14 0.04 0.05 5 6 0.09 0.06 0.02 -0.01 -0.04 0.13 0.08 0.02 0.04 6 1 0.13 0.06 -0.23 0.02 0.03 -0.26 0.14 -0.04 -0.05 7 6 0.02 -0.05 0.08 -0.01 -0.05 0.03 0.10 0.13 0.03 8 1 -0.07 -0.02 -0.16 0.07 0.02 -0.62 0.31 0.15 -0.06 9 6 0.01 -0.03 -0.09 0.00 -0.01 0.03 -0.20 0.16 -0.06 10 6 -0.01 -0.03 -0.09 0.00 0.01 -0.03 -0.20 -0.16 0.06 11 1 0.13 -0.16 0.31 -0.03 -0.01 -0.04 -0.25 0.29 -0.30 12 1 -0.13 -0.16 0.31 -0.03 0.01 0.04 -0.25 -0.29 0.30 13 1 -0.22 0.42 -0.03 0.10 0.00 0.01 0.05 0.04 -0.10 14 1 0.22 0.42 -0.03 0.10 0.00 -0.01 0.05 -0.04 0.10 10 11 12 A A A Frequencies -- 938.1235 971.2127 972.6520 Red. masses -- 2.2690 2.7544 1.3132 Frc consts -- 1.1765 1.5307 0.7320 IR Inten -- 5.3736 0.6550 2.1713 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.14 0.03 0.05 0.09 0.00 -0.01 -0.03 -0.07 2 1 -0.23 0.15 0.05 0.42 0.11 -0.11 0.06 -0.09 0.43 3 6 -0.05 -0.04 0.02 -0.12 0.20 0.06 -0.02 0.01 0.08 4 1 -0.18 -0.24 -0.08 -0.04 0.38 0.05 -0.07 0.12 -0.51 5 6 0.05 -0.04 0.02 -0.12 -0.20 -0.06 0.02 0.01 0.08 6 1 0.18 -0.24 -0.08 -0.04 -0.38 -0.05 0.07 0.12 -0.51 7 6 0.08 0.14 0.03 0.05 -0.09 0.00 0.01 -0.03 -0.07 8 1 0.23 0.15 0.05 0.42 -0.11 0.11 -0.06 -0.09 0.43 9 6 -0.15 -0.05 -0.03 0.03 0.08 -0.04 -0.03 0.02 0.00 10 6 0.15 -0.05 -0.03 0.03 -0.08 0.04 0.03 0.02 0.00 11 1 -0.33 -0.34 -0.04 0.11 0.19 -0.02 -0.01 0.08 -0.05 12 1 0.33 -0.34 -0.04 0.11 -0.19 0.02 0.01 0.08 -0.05 13 1 -0.13 -0.16 -0.03 0.05 0.11 -0.04 -0.02 -0.08 -0.01 14 1 0.13 -0.16 -0.03 0.05 -0.11 0.04 0.02 -0.08 -0.01 13 14 15 A A A Frequencies -- 989.3610 1012.6018 1053.4538 Red. masses -- 1.2517 3.2662 1.9983 Frc consts -- 0.7219 1.9732 1.3066 IR Inten -- 0.0440 2.6535 1.1118 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.05 -0.01 0.17 -0.01 0.01 0.01 0.10 2 1 -0.04 0.04 -0.39 0.00 0.14 0.21 0.02 0.04 -0.14 3 6 -0.01 0.02 -0.08 0.17 -0.09 0.02 -0.01 0.02 0.00 4 1 0.07 -0.05 0.56 0.14 -0.04 -0.30 -0.04 0.01 -0.14 5 6 -0.01 -0.02 0.08 -0.17 -0.09 0.02 -0.01 -0.02 0.00 6 1 0.07 0.05 -0.56 -0.14 -0.04 -0.30 -0.04 -0.01 0.14 7 6 0.01 0.01 -0.05 0.01 0.17 -0.01 0.01 -0.01 -0.10 8 1 -0.04 -0.04 0.39 0.00 0.14 0.21 0.02 -0.04 0.14 9 6 0.00 -0.02 -0.01 0.17 -0.09 -0.03 -0.02 -0.01 0.18 10 6 0.00 0.02 0.01 -0.17 -0.09 -0.03 -0.02 0.01 -0.18 11 1 0.01 -0.03 0.02 0.26 -0.19 0.26 -0.28 -0.02 -0.29 12 1 0.01 0.03 -0.02 -0.26 -0.19 0.26 -0.28 0.02 0.29 13 1 -0.06 -0.04 0.00 -0.09 0.21 0.02 0.48 -0.12 0.09 14 1 -0.06 0.04 0.00 0.09 0.21 0.02 0.48 0.12 -0.09 16 17 18 A A A Frequencies -- 1078.3395 1182.5998 1201.3890 Red. masses -- 1.7033 1.0322 1.1376 Frc consts -- 1.1669 0.8505 0.9674 IR Inten -- 2.0084 0.0080 4.0049 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.04 0.03 0.00 0.01 0.00 0.00 0.00 0.06 2 1 -0.16 0.05 -0.04 0.42 0.02 -0.04 -0.14 0.01 -0.07 3 6 -0.01 -0.06 -0.02 -0.01 -0.01 0.00 0.01 0.01 0.00 4 1 -0.15 -0.34 0.04 -0.22 -0.39 -0.03 0.04 0.07 -0.05 5 6 -0.01 0.06 0.02 -0.01 0.01 0.00 -0.01 0.01 0.00 6 1 -0.15 0.34 -0.04 -0.22 0.39 0.03 -0.04 0.07 -0.05 7 6 -0.05 -0.04 -0.03 0.00 -0.01 0.00 0.00 0.00 0.06 8 1 -0.16 -0.05 0.04 0.42 -0.02 0.04 0.14 0.01 -0.07 9 6 0.06 0.13 -0.01 0.01 0.02 -0.02 0.01 0.01 -0.05 10 6 0.06 -0.13 0.01 0.01 -0.02 0.02 -0.01 0.01 -0.05 11 1 0.18 0.38 -0.09 -0.16 -0.30 0.04 0.20 0.23 0.05 12 1 0.18 -0.38 0.09 -0.16 0.30 -0.04 -0.20 0.23 0.05 13 1 0.21 0.26 -0.04 -0.05 -0.01 -0.01 -0.37 -0.47 0.00 14 1 0.21 -0.26 0.04 -0.05 0.01 0.01 0.37 -0.47 0.00 19 20 21 A A A Frequencies -- 1213.4786 1281.1085 1369.9180 Red. masses -- 1.1002 1.2142 1.2872 Frc consts -- 0.9545 1.1741 1.4232 IR Inten -- 0.9560 5.0378 0.5140 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.03 0.01 0.03 -0.02 -0.03 -0.05 -0.01 0.01 2 1 0.53 0.04 -0.08 0.20 -0.02 0.00 0.33 0.00 -0.04 3 6 -0.02 -0.03 0.01 -0.04 -0.01 0.00 -0.02 -0.04 -0.01 4 1 -0.21 -0.37 -0.05 -0.13 -0.19 0.00 0.16 0.30 0.03 5 6 0.02 -0.03 0.01 -0.04 0.01 0.00 0.02 -0.04 -0.01 6 1 0.21 -0.37 -0.05 -0.13 0.19 0.00 -0.16 0.30 0.03 7 6 -0.04 0.03 0.01 0.03 0.02 0.03 0.05 -0.01 0.01 8 1 -0.53 0.04 -0.08 0.20 0.02 0.00 -0.33 0.00 -0.04 9 6 0.00 0.02 0.00 -0.01 -0.06 0.05 0.05 0.07 0.00 10 6 0.00 0.02 0.00 -0.01 0.06 -0.05 -0.05 0.07 0.00 11 1 0.05 0.13 -0.02 0.27 0.42 0.00 -0.23 -0.39 0.03 12 1 -0.05 0.13 -0.02 0.27 -0.42 0.00 0.23 -0.39 0.03 13 1 -0.06 -0.07 0.00 -0.10 -0.37 0.06 -0.12 -0.19 0.02 14 1 0.06 -0.07 0.00 -0.10 0.37 -0.06 0.12 -0.19 0.02 22 23 24 A A A Frequencies -- 1379.8179 1418.5283 1455.9593 Red. masses -- 1.5671 1.5852 1.6791 Frc consts -- 1.7579 1.8794 2.0971 IR Inten -- 2.7411 1.4575 0.0646 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 -0.01 0.09 -0.04 -0.02 0.10 -0.04 -0.02 2 1 -0.13 0.02 0.02 -0.30 -0.06 0.03 -0.49 -0.05 0.06 3 6 0.02 0.01 0.00 0.01 0.06 0.01 -0.01 0.14 0.02 4 1 0.06 0.08 0.02 -0.22 -0.38 -0.03 -0.28 -0.35 -0.03 5 6 0.02 -0.01 0.00 -0.01 0.06 0.01 -0.01 -0.14 -0.02 6 1 0.06 -0.08 -0.02 0.22 -0.38 -0.03 -0.28 0.35 0.03 7 6 -0.03 -0.03 0.01 -0.09 -0.04 -0.02 0.10 0.04 0.02 8 1 -0.13 -0.02 -0.02 0.30 -0.06 0.03 -0.49 0.05 -0.06 9 6 0.05 0.14 0.03 0.10 0.06 0.00 -0.01 0.00 0.00 10 6 0.05 -0.14 -0.03 -0.10 0.06 0.00 -0.01 0.00 0.00 11 1 -0.12 -0.10 -0.01 -0.16 -0.36 0.03 -0.08 -0.04 -0.06 12 1 -0.12 0.10 0.01 0.16 -0.36 0.03 -0.08 0.04 0.06 13 1 -0.26 -0.59 0.05 -0.12 -0.13 0.03 -0.10 0.01 0.00 14 1 -0.26 0.59 -0.05 0.12 -0.13 0.03 -0.10 -0.01 0.00 25 26 27 A A A Frequencies -- 1499.1900 1510.7376 1659.9986 Red. masses -- 1.0804 1.1066 7.0682 Frc consts -- 1.4307 1.4880 11.4755 IR Inten -- 1.7436 2.1687 1.6198 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.33 0.16 -0.03 2 1 0.01 0.00 0.00 0.06 0.01 -0.01 -0.24 0.19 0.07 3 6 0.01 0.01 0.00 0.00 -0.01 0.00 -0.25 -0.28 -0.01 4 1 -0.01 -0.03 0.00 0.02 0.02 0.01 -0.04 0.17 0.04 5 6 -0.01 0.01 0.00 0.00 0.01 0.00 -0.25 0.28 0.01 6 1 0.01 -0.03 0.00 0.02 -0.02 -0.01 -0.04 -0.17 -0.04 7 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.33 -0.16 0.03 8 1 -0.01 0.00 0.00 0.06 -0.01 0.01 -0.24 -0.19 -0.07 9 6 -0.04 0.03 -0.03 0.05 -0.03 0.03 -0.03 0.03 -0.02 10 6 0.04 0.03 -0.03 0.05 0.03 -0.03 -0.03 -0.03 0.02 11 1 0.16 -0.10 0.47 -0.15 0.10 -0.47 -0.21 -0.19 -0.08 12 1 -0.16 -0.10 0.47 -0.15 -0.10 0.47 -0.21 0.19 0.08 13 1 0.42 -0.24 -0.09 -0.43 0.21 0.09 -0.10 -0.03 0.01 14 1 -0.42 -0.24 -0.09 -0.43 -0.21 -0.09 -0.10 0.03 -0.01 28 29 30 A A A Frequencies -- 1724.8270 2978.9567 2990.2102 Red. masses -- 5.3650 1.0749 1.0701 Frc consts -- 9.4039 5.6204 5.6373 IR Inten -- 0.5269 14.7941 63.3130 Atom AN X Y Z X Y Z X Y Z 1 6 0.29 0.12 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.25 0.15 0.07 0.00 0.01 0.00 0.00 -0.01 0.00 3 6 -0.27 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.42 0.06 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.27 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.42 0.06 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.29 0.12 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.25 0.15 0.07 0.00 -0.01 0.00 0.00 -0.01 0.00 9 6 0.04 -0.01 0.00 0.01 0.00 0.05 0.02 -0.01 0.05 10 6 -0.04 -0.01 0.00 0.01 0.00 -0.05 -0.02 -0.01 0.05 11 1 0.12 0.03 0.11 -0.04 0.03 0.04 -0.13 0.08 0.08 12 1 -0.12 0.03 0.11 -0.04 -0.03 -0.04 0.13 0.08 0.08 13 1 0.07 -0.01 -0.01 -0.10 0.02 -0.69 -0.09 0.01 -0.68 14 1 -0.07 -0.01 -0.01 -0.10 -0.02 0.69 0.09 0.01 -0.68 31 32 33 A A A Frequencies -- 3075.8181 3076.2182 3166.1678 Red. masses -- 1.0921 1.0859 1.0837 Frc consts -- 6.0873 6.0546 6.4005 IR Inten -- 25.2594 42.0627 0.1577 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 2 1 0.00 0.04 0.00 0.00 -0.04 0.00 0.00 -0.42 -0.05 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.02 -0.01 4 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.49 0.26 0.09 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.02 -0.01 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.49 0.26 0.09 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 8 1 0.00 0.04 0.00 0.00 0.04 0.00 0.00 -0.42 -0.05 9 6 -0.04 0.03 0.04 -0.04 0.03 0.03 0.00 0.00 0.00 10 6 0.04 0.03 0.04 -0.04 -0.03 -0.03 0.00 0.00 0.00 11 1 0.52 -0.33 -0.29 0.54 -0.35 -0.29 0.02 -0.01 -0.01 12 1 -0.53 -0.33 -0.29 0.54 0.35 0.29 -0.02 -0.01 -0.01 13 1 -0.03 0.01 -0.15 -0.02 0.01 -0.04 0.00 0.00 0.00 14 1 0.03 0.01 -0.15 -0.02 -0.01 0.04 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 3173.3636 3187.8464 3197.1123 Red. masses -- 1.0858 1.0965 1.0987 Frc consts -- 6.4426 6.5651 6.6165 IR Inten -- 7.5323 58.3022 23.3637 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 -0.01 0.00 -0.05 -0.01 0.00 0.04 0.00 2 1 0.00 0.57 0.06 0.00 0.56 0.06 0.00 -0.41 -0.05 3 6 -0.03 0.02 0.01 0.04 -0.01 -0.01 -0.05 0.02 0.01 4 1 0.36 -0.19 -0.06 -0.37 0.19 0.07 0.50 -0.27 -0.09 5 6 -0.03 -0.02 -0.01 -0.04 -0.01 -0.01 -0.05 -0.02 -0.01 6 1 0.36 0.19 0.06 0.37 0.19 0.07 0.50 0.27 0.09 7 6 0.00 0.05 0.01 0.00 -0.05 -0.01 0.00 -0.04 0.00 8 1 0.00 -0.57 -0.06 0.00 0.56 0.06 0.00 0.41 0.05 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.03 -0.02 -0.01 -0.02 0.01 0.01 -0.02 0.01 0.01 12 1 0.03 0.02 0.01 0.02 0.01 0.01 -0.02 -0.01 -0.01 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 80.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 357.01133 357.99733 674.96267 X 1.00000 0.00010 0.00000 Y -0.00010 1.00000 0.00108 Z 0.00000 -0.00108 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.24261 0.24194 0.12832 Rotational constants (GHZ): 5.05514 5.04121 2.67384 Zero-point vibrational energy 322405.9 (Joules/Mol) 77.05687 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 271.63 432.74 692.00 747.06 823.87 (Kelvin) 970.71 1101.23 1124.71 1235.78 1349.75 1397.36 1399.43 1423.47 1456.91 1515.68 1551.49 1701.50 1728.53 1745.92 1843.23 1971.00 1985.25 2040.94 2094.80 2157.00 2173.61 2388.36 2481.64 4286.05 4302.24 4425.41 4425.99 4555.40 4565.76 4586.59 4599.93 Zero-point correction= 0.122798 (Hartree/Particle) Thermal correction to Energy= 0.127977 Thermal correction to Enthalpy= 0.128921 Thermal correction to Gibbs Free Energy= 0.094538 Sum of electronic and zero-point Energies= -233.296114 Sum of electronic and thermal Energies= -233.290934 Sum of electronic and thermal Enthalpies= -233.289990 Sum of electronic and thermal Free Energies= -233.324373 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 80.307 19.965 72.365 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 25.959 Vibrational 78.529 14.003 7.351 Vibration 1 0.633 1.855 2.240 Vibration 2 0.693 1.672 1.413 Vibration 3 0.837 1.292 0.707 Vibration 4 0.874 1.207 0.612 Vibration 5 0.929 1.090 0.499 Q Log10(Q) Ln(Q) Total Bot 0.327657D-43 -43.484581 -100.126948 Total V=0 0.996385D+13 12.998427 29.929985 Vib (Bot) 0.110676D-55 -55.955948 -128.843332 Vib (Bot) 1 0.106059D+01 0.025547 0.058823 Vib (Bot) 2 0.632019D+00 -0.199270 -0.458836 Vib (Bot) 3 0.347447D+00 -0.459112 -1.057144 Vib (Bot) 4 0.311089D+00 -0.507115 -1.167676 Vib (Bot) 5 0.268076D+00 -0.571741 -1.316483 Vib (V=0) 0.336558D+01 0.527060 1.213601 Vib (V=0) 1 0.167254D+01 0.223376 0.514343 Vib (V=0) 2 0.130588D+01 0.115904 0.266880 Vib (V=0) 3 0.110887D+01 0.044879 0.103339 Vib (V=0) 4 0.108888D+01 0.036979 0.085147 Vib (V=0) 5 0.106733D+01 0.028299 0.065162 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281579D+08 7.449600 17.153337 Rotational 0.105140D+06 5.021767 11.563046 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000112492 -0.000048752 0.000040626 2 1 -0.000017719 -0.000022953 -0.000010899 3 6 -0.000122248 0.000118554 -0.000007607 4 1 0.000032208 -0.000049755 0.000011797 5 6 -0.000122897 -0.000118622 0.000007832 6 1 0.000032616 0.000049705 -0.000012000 7 6 0.000112175 0.000048912 -0.000040074 8 1 -0.000017629 0.000023046 0.000010650 9 6 -0.000004439 0.000141969 0.000196274 10 6 -0.000004711 -0.000142099 -0.000196785 11 1 0.000010031 -0.000011360 -0.000040674 12 1 0.000009875 0.000011503 0.000040781 13 1 -0.000009928 -0.000018185 -0.000044532 14 1 -0.000009826 0.000018036 0.000044611 ------------------------------------------------------------------- Cartesian Forces: Max 0.000196785 RMS 0.000073524 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000131537 RMS 0.000031780 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. ITU= 0 Eigenvalues --- 0.00256 0.00707 0.01187 0.01705 0.01804 Eigenvalues --- 0.02547 0.02637 0.03803 0.04121 0.04526 Eigenvalues --- 0.05233 0.07537 0.08057 0.09384 0.10161 Eigenvalues --- 0.11042 0.11482 0.12466 0.12502 0.18103 Eigenvalues --- 0.18336 0.20187 0.25999 0.27274 0.28422 Eigenvalues --- 0.31762 0.31892 0.32924 0.33646 0.33924 Eigenvalues --- 0.35734 0.35769 0.35865 0.35912 0.56553 Eigenvalues --- 0.57648 Angle between quadratic step and forces= 56.05 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00038318 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05575 0.00002 0.00000 0.00006 0.00006 2.05581 R2 2.53826 0.00011 0.00000 0.00025 0.00025 2.53851 R3 2.85784 0.00000 0.00000 -0.00005 -0.00005 2.85779 R4 2.05558 0.00000 0.00000 -0.00001 -0.00001 2.05557 R5 2.77275 0.00000 0.00000 -0.00012 -0.00012 2.77264 R6 2.05558 0.00000 0.00000 -0.00001 -0.00001 2.05557 R7 2.53826 0.00011 0.00000 0.00025 0.00025 2.53851 R8 2.05575 0.00002 0.00000 0.00006 0.00006 2.05581 R9 2.85784 0.00000 0.00000 -0.00004 -0.00004 2.85779 R10 2.90894 0.00013 0.00000 0.00061 0.00061 2.90955 R11 2.07178 0.00002 0.00000 0.00005 0.00005 2.07183 R12 2.08577 -0.00005 0.00000 -0.00020 -0.00020 2.08557 R13 2.07178 0.00002 0.00000 0.00005 0.00005 2.07183 R14 2.08577 -0.00005 0.00000 -0.00020 -0.00020 2.08557 A1 2.10871 -0.00002 0.00000 -0.00022 -0.00022 2.10848 A2 2.07088 0.00001 0.00000 0.00023 0.00023 2.07111 A3 2.10153 0.00000 0.00000 -0.00002 -0.00002 2.10151 A4 2.10762 -0.00006 0.00000 -0.00053 -0.00053 2.10709 A5 2.10693 0.00000 0.00000 -0.00004 -0.00004 2.10689 A6 2.06846 0.00006 0.00000 0.00057 0.00057 2.06903 A7 2.06845 0.00006 0.00000 0.00058 0.00058 2.06903 A8 2.10693 0.00000 0.00000 -0.00004 -0.00004 2.10689 A9 2.10762 -0.00006 0.00000 -0.00053 -0.00053 2.10709 A10 2.10870 -0.00002 0.00000 -0.00022 -0.00022 2.10848 A11 2.10153 0.00000 0.00000 -0.00003 -0.00003 2.10151 A12 2.07088 0.00001 0.00000 0.00023 0.00023 2.07111 A13 1.95344 -0.00001 0.00000 -0.00028 -0.00028 1.95317 A14 1.93488 0.00000 0.00000 0.00001 0.00001 1.93489 A15 1.89212 0.00002 0.00000 0.00035 0.00035 1.89247 A16 1.91929 -0.00002 0.00000 -0.00039 -0.00039 1.91889 A17 1.91179 0.00000 0.00000 -0.00005 -0.00005 1.91174 A18 1.84910 0.00001 0.00000 0.00041 0.00041 1.84951 A19 1.95344 -0.00001 0.00000 -0.00028 -0.00028 1.95317 A20 1.93488 0.00000 0.00000 0.00001 0.00001 1.93489 A21 1.89212 0.00002 0.00000 0.00035 0.00035 1.89247 A22 1.91929 -0.00002 0.00000 -0.00040 -0.00040 1.91889 A23 1.91178 0.00000 0.00000 -0.00005 -0.00005 1.91174 A24 1.84910 0.00001 0.00000 0.00041 0.00041 1.84951 D1 0.01556 0.00000 0.00000 0.00044 0.00044 0.01601 D2 -3.10532 0.00000 0.00000 0.00028 0.00028 -3.10504 D3 3.08717 0.00000 0.00000 0.00012 0.00012 3.08729 D4 -0.03372 0.00000 0.00000 -0.00005 -0.00005 -0.03376 D5 -2.68589 0.00001 0.00000 0.00034 0.00034 -2.68555 D6 -0.53595 -0.00003 0.00000 -0.00037 -0.00037 -0.53632 D7 1.48677 0.00000 0.00000 0.00034 0.00034 1.48711 D8 0.52419 0.00001 0.00000 0.00068 0.00068 0.52487 D9 2.67413 -0.00002 0.00000 -0.00003 -0.00003 2.67410 D10 -1.58634 0.00001 0.00000 0.00068 0.00068 -1.58566 D11 2.92157 -0.00001 0.00000 -0.00053 -0.00053 2.92104 D12 -0.24028 -0.00001 0.00000 -0.00037 -0.00037 -0.24065 D13 -0.19977 -0.00001 0.00000 -0.00067 -0.00067 -0.20045 D14 2.92156 -0.00001 0.00000 -0.00052 -0.00052 2.92104 D15 -3.10531 0.00000 0.00000 0.00027 0.00027 -3.10504 D16 -0.03371 0.00000 0.00000 -0.00005 -0.00005 -0.03376 D17 0.01557 0.00000 0.00000 0.00044 0.00044 0.01601 D18 3.08716 0.00000 0.00000 0.00013 0.00013 3.08729 D19 0.52419 0.00001 0.00000 0.00068 0.00068 0.52487 D20 2.67412 -0.00002 0.00000 -0.00002 -0.00002 2.67410 D21 -1.58634 0.00001 0.00000 0.00068 0.00068 -1.58566 D22 -2.68590 0.00001 0.00000 0.00035 0.00035 -2.68555 D23 -0.53597 -0.00003 0.00000 -0.00035 -0.00035 -0.53632 D24 1.48675 0.00000 0.00000 0.00036 0.00036 1.48711 D25 -0.73554 -0.00002 0.00000 -0.00094 -0.00094 -0.73649 D26 -2.89427 -0.00001 0.00000 -0.00047 -0.00047 -2.89474 D27 1.36355 -0.00001 0.00000 -0.00071 -0.00071 1.36283 D28 -2.89427 -0.00001 0.00000 -0.00047 -0.00047 -2.89474 D29 1.23019 0.00001 0.00000 0.00000 0.00000 1.23019 D30 -0.79518 0.00001 0.00000 -0.00024 -0.00024 -0.79542 D31 1.36355 -0.00001 0.00000 -0.00072 -0.00072 1.36283 D32 -0.79518 0.00001 0.00000 -0.00024 -0.00024 -0.79542 D33 -2.82055 0.00000 0.00000 -0.00049 -0.00049 -2.82103 Item Value Threshold Converged? Maximum Force 0.000132 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.001267 0.001800 YES RMS Displacement 0.000383 0.001200 YES Predicted change in Energy=-2.378823D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0879 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3432 -DE/DX = 0.0001 ! ! R3 R(1,10) 1.5123 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0878 -DE/DX = 0.0 ! ! R5 R(3,5) 1.4673 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0878 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3432 -DE/DX = 0.0001 ! ! R8 R(7,8) 1.0879 -DE/DX = 0.0 ! ! R9 R(7,9) 1.5123 -DE/DX = 0.0 ! ! R10 R(9,10) 1.5393 -DE/DX = 0.0001 ! ! R11 R(9,11) 1.0963 -DE/DX = 0.0 ! ! R12 R(9,13) 1.1037 -DE/DX = 0.0 ! ! R13 R(10,12) 1.0963 -DE/DX = 0.0 ! ! R14 R(10,14) 1.1037 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.8199 -DE/DX = 0.0 ! ! A2 A(2,1,10) 118.6527 -DE/DX = 0.0 ! ! A3 A(3,1,10) 120.4089 -DE/DX = 0.0 ! ! A4 A(1,3,4) 120.7579 -DE/DX = -0.0001 ! ! A5 A(1,3,5) 120.718 -DE/DX = 0.0 ! ! A6 A(4,3,5) 118.5138 -DE/DX = 0.0001 ! ! A7 A(3,5,6) 118.5137 -DE/DX = 0.0001 ! ! A8 A(3,5,7) 120.718 -DE/DX = 0.0 ! ! A9 A(6,5,7) 120.7579 -DE/DX = -0.0001 ! ! A10 A(5,7,8) 120.8199 -DE/DX = 0.0 ! ! A11 A(5,7,9) 120.409 -DE/DX = 0.0 ! ! A12 A(8,7,9) 118.6527 -DE/DX = 0.0 ! ! A13 A(7,9,10) 111.924 -DE/DX = 0.0 ! ! A14 A(7,9,11) 110.8606 -DE/DX = 0.0 ! ! A15 A(7,9,13) 108.4103 -DE/DX = 0.0 ! ! A16 A(10,9,11) 109.9672 -DE/DX = 0.0 ! ! A17 A(10,9,13) 109.5374 -DE/DX = 0.0 ! ! A18 A(11,9,13) 105.9456 -DE/DX = 0.0 ! ! A19 A(1,10,9) 111.9241 -DE/DX = 0.0 ! ! A20 A(1,10,12) 110.8607 -DE/DX = 0.0 ! ! A21 A(1,10,14) 108.4102 -DE/DX = 0.0 ! ! A22 A(9,10,12) 109.9673 -DE/DX = 0.0 ! ! A23 A(9,10,14) 109.5372 -DE/DX = 0.0 ! ! A24 A(12,10,14) 105.9456 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.8917 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -177.9219 -DE/DX = 0.0 ! ! D3 D(10,1,3,4) 176.8819 -DE/DX = 0.0 ! ! D4 D(10,1,3,5) -1.9318 -DE/DX = 0.0 ! ! D5 D(2,1,10,9) -153.8902 -DE/DX = 0.0 ! ! D6 D(2,1,10,12) -30.7078 -DE/DX = 0.0 ! ! D7 D(2,1,10,14) 85.1856 -DE/DX = 0.0 ! ! D8 D(3,1,10,9) 30.0338 -DE/DX = 0.0 ! ! D9 D(3,1,10,12) 153.2163 -DE/DX = 0.0 ! ! D10 D(3,1,10,14) -90.8904 -DE/DX = 0.0 ! ! D11 D(1,3,5,6) 167.3936 -DE/DX = 0.0 ! ! D12 D(1,3,5,7) -13.7671 -DE/DX = 0.0 ! ! D13 D(4,3,5,6) -11.4462 -DE/DX = 0.0 ! ! D14 D(4,3,5,7) 167.3931 -DE/DX = 0.0 ! ! D15 D(3,5,7,8) -177.9213 -DE/DX = 0.0 ! ! D16 D(3,5,7,9) -1.9317 -DE/DX = 0.0 ! ! D17 D(6,5,7,8) 0.8918 -DE/DX = 0.0 ! ! D18 D(6,5,7,9) 176.8814 -DE/DX = 0.0 ! ! D19 D(5,7,9,10) 30.0337 -DE/DX = 0.0 ! ! D20 D(5,7,9,11) 153.2158 -DE/DX = 0.0 ! ! D21 D(5,7,9,13) -90.8908 -DE/DX = 0.0 ! ! D22 D(8,7,9,10) -153.8908 -DE/DX = 0.0 ! ! D23 D(8,7,9,11) -30.7087 -DE/DX = 0.0 ! ! D24 D(8,7,9,13) 85.1846 -DE/DX = 0.0 ! ! D25 D(7,9,10,1) -42.1434 -DE/DX = 0.0 ! ! D26 D(7,9,10,12) -165.8295 -DE/DX = 0.0 ! ! D27 D(7,9,10,14) 78.1255 -DE/DX = 0.0 ! ! D28 D(11,9,10,1) -165.8292 -DE/DX = 0.0 ! ! D29 D(11,9,10,12) 70.4848 -DE/DX = 0.0 ! ! D30 D(11,9,10,14) -45.5602 -DE/DX = 0.0 ! ! D31 D(13,9,10,1) 78.1257 -DE/DX = 0.0 ! ! D32 D(13,9,10,12) -45.5603 -DE/DX = 0.0 ! ! D33 D(13,9,10,14) -161.6053 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-DESKTOP-P6DQMDV|Freq|RB3LYP|6-31G(d)|C6H8|JOS|28-Nov-2017|0|| #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq|| Title Card Required||0,1|C,-0.113785,-1.425039,0.064261|H,-0.11562,-2. 506191,0.184837|C,-1.260186,-0.726222,0.103997|H,-2.211248,-1.226727,0 .271963|C,-1.260176,0.726238,-0.103999|H,-2.211233,1.226756,-0.271958| C,-0.113766,1.42504,-0.064261|H,-0.115589,2.506193,-0.184827|C,1.19534 9,0.731472,0.239447|C,1.195339,-0.731487,-0.239447|H,2.036926,1.272249 ,-0.209178|H,2.036911,-1.272277,0.209172|H,1.361611,0.762825,1.330144| H,1.361596,-0.762837,-1.330145||Version=IA32W-G09RevD.01|State=1-A|HF= -233.4189116|RMSD=1.794e-009|RMSF=7.352e-005|ZeroPoint=0.1227979|Therm al=0.1279771|Dipole=0.1486789,0.,0.0000034|DipoleDeriv=0.0874834,-0.02 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Job cpu time: 0 days 0 hours 12 minutes 43.0 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 28 14:19:47 2017.