Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7084. 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: EM64W-G09RevD.01 13-Apr-2013 09-Feb-2018 ****************************************** %nprocshared=7 Will use up to 7 processors via shared memory. %chk=H:\Computation TS\Excercie_2\Ex_2_cyclohexadiene_B3LYP_2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine po p=full gfprint ---------------------------------------------------------------------- 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 1.27124 0.72796 0.08034 C 1.27124 -0.72796 -0.08034 C 0.12097 -1.41902 -0.0487 C -1.20215 -0.74791 0.1844 C -1.20215 0.74791 -0.1844 C 0.12097 1.41902 0.0487 H 2.23558 1.20825 0.2264 H 2.23558 -1.20824 -0.2264 H 0.08773 -2.49978 -0.15912 H -2.00122 -1.26624 -0.38035 H -1.46246 0.86653 -1.25904 H 0.08773 2.49978 0.15912 H -2.00122 1.26624 0.38035 H -1.46246 -0.86653 1.25904 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4648 estimate D2E/DX2 ! ! R2 R(1,6) 1.3423 estimate D2E/DX2 ! ! R3 R(1,7) 1.0872 estimate D2E/DX2 ! ! R4 R(2,3) 1.3423 estimate D2E/DX2 ! ! R5 R(2,8) 1.0872 estimate D2E/DX2 ! ! R6 R(3,4) 1.5018 estimate D2E/DX2 ! ! R7 R(3,9) 1.0869 estimate D2E/DX2 ! ! R8 R(4,5) 1.5406 estimate D2E/DX2 ! ! R9 R(4,10) 1.1073 estimate D2E/DX2 ! ! R10 R(4,14) 1.1121 estimate D2E/DX2 ! ! R11 R(5,6) 1.5018 estimate D2E/DX2 ! ! R12 R(5,11) 1.1121 estimate D2E/DX2 ! ! R13 R(5,13) 1.1073 estimate D2E/DX2 ! ! R14 R(6,12) 1.0869 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.6075 estimate D2E/DX2 ! ! A2 A(2,1,7) 116.9907 estimate D2E/DX2 ! ! A3 A(6,1,7) 122.4016 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.6075 estimate D2E/DX2 ! ! A5 A(1,2,8) 116.9907 estimate D2E/DX2 ! ! A6 A(3,2,8) 122.4016 estimate D2E/DX2 ! ! A7 A(2,3,4) 121.9106 estimate D2E/DX2 ! ! A8 A(2,3,9) 122.3952 estimate D2E/DX2 ! ! A9 A(4,3,9) 115.669 estimate D2E/DX2 ! ! A10 A(3,4,5) 113.3734 estimate D2E/DX2 ! ! A11 A(3,4,10) 110.3306 estimate D2E/DX2 ! ! A12 A(3,4,14) 107.9725 estimate D2E/DX2 ! ! A13 A(5,4,10) 109.4144 estimate D2E/DX2 ! ! A14 A(5,4,14) 109.5661 estimate D2E/DX2 ! ! A15 A(10,4,14) 105.903 estimate D2E/DX2 ! ! A16 A(4,5,6) 113.3733 estimate D2E/DX2 ! ! A17 A(4,5,11) 109.5661 estimate D2E/DX2 ! ! A18 A(4,5,13) 109.4145 estimate D2E/DX2 ! ! A19 A(6,5,11) 107.9724 estimate D2E/DX2 ! ! A20 A(6,5,13) 110.3306 estimate D2E/DX2 ! ! A21 A(11,5,13) 105.9031 estimate D2E/DX2 ! ! A22 A(1,6,5) 121.9106 estimate D2E/DX2 ! ! A23 A(1,6,12) 122.3951 estimate D2E/DX2 ! ! A24 A(5,6,12) 115.669 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -10.6531 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 169.1943 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 169.1943 estimate D2E/DX2 ! ! D4 D(7,1,2,8) -10.9583 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -1.554 estimate D2E/DX2 ! ! D6 D(2,1,6,12) -179.6455 estimate D2E/DX2 ! ! D7 D(7,1,6,5) 178.6071 estimate D2E/DX2 ! ! D8 D(7,1,6,12) 0.5156 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -1.554 estimate D2E/DX2 ! ! D10 D(1,2,3,9) -179.6454 estimate D2E/DX2 ! ! D11 D(8,2,3,4) 178.607 estimate D2E/DX2 ! ! D12 D(8,2,3,9) 0.5156 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 23.3826 estimate D2E/DX2 ! ! D14 D(2,3,4,10) 146.4964 estimate D2E/DX2 ! ! D15 D(2,3,4,14) -98.2011 estimate D2E/DX2 ! ! D16 D(9,3,4,5) -158.4054 estimate D2E/DX2 ! ! D17 D(9,3,4,10) -35.2915 estimate D2E/DX2 ! ! D18 D(9,3,4,14) 80.0109 estimate D2E/DX2 ! ! D19 D(3,4,5,6) -32.6058 estimate D2E/DX2 ! ! D20 D(3,4,5,11) 88.0813 estimate D2E/DX2 ! ! D21 D(3,4,5,13) -156.2225 estimate D2E/DX2 ! ! D22 D(10,4,5,6) -156.2226 estimate D2E/DX2 ! ! D23 D(10,4,5,11) -35.5354 estimate D2E/DX2 ! ! D24 D(10,4,5,13) 80.1607 estimate D2E/DX2 ! ! D25 D(14,4,5,6) 88.0814 estimate D2E/DX2 ! ! D26 D(14,4,5,11) -151.2315 estimate D2E/DX2 ! ! D27 D(14,4,5,13) -35.5353 estimate D2E/DX2 ! ! D28 D(4,5,6,1) 23.3826 estimate D2E/DX2 ! ! D29 D(4,5,6,12) -158.4054 estimate D2E/DX2 ! ! D30 D(11,5,6,1) -98.2011 estimate D2E/DX2 ! ! D31 D(11,5,6,12) 80.0109 estimate D2E/DX2 ! ! D32 D(13,5,6,1) 146.4964 estimate D2E/DX2 ! ! D33 D(13,5,6,12) -35.2915 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 1.271243 0.727956 0.080336 2 6 0 1.271243 -0.727956 -0.080336 3 6 0 0.120971 -1.419019 -0.048704 4 6 0 -1.202151 -0.747913 0.184401 5 6 0 -1.202152 0.747913 -0.184401 6 6 0 0.120970 1.419019 0.048704 7 1 0 2.235582 1.208245 0.226403 8 1 0 2.235582 -1.208244 -0.226402 9 1 0 0.087729 -2.499784 -0.159118 10 1 0 -2.001222 -1.266244 -0.380350 11 1 0 -1.462461 0.866531 -1.259037 12 1 0 0.087728 2.499784 0.159119 13 1 0 -2.001222 1.266244 0.380350 14 1 0 -1.462461 -0.866531 1.259037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464751 0.000000 3 C 2.439114 1.342272 0.000000 4 C 2.882134 2.487602 1.501790 0.000000 5 C 2.487603 2.882135 2.542570 1.540620 0.000000 6 C 1.342273 2.439115 2.839709 2.542569 1.501790 7 H 1.087181 2.184700 3.383752 3.955544 3.492661 8 H 2.184699 1.087181 2.132506 3.492660 3.955544 9 H 3.446208 2.132202 1.086899 2.202464 3.494563 10 H 3.859805 3.329983 2.153377 1.107305 2.175715 11 H 3.047337 3.377109 3.032475 2.181216 1.112058 12 H 2.132203 3.446208 3.924451 3.494562 2.202464 13 H 3.329983 3.859805 3.449410 2.175716 1.107305 14 H 3.377109 3.047337 2.126661 1.112058 2.181216 6 7 8 9 10 6 C 0.000000 7 H 2.132507 0.000000 8 H 3.383752 2.458547 0.000000 9 H 3.924451 4.302485 2.507165 0.000000 10 H 3.449409 4.943860 4.239997 2.436038 0.000000 11 H 2.126660 3.999853 4.364235 3.865875 2.368773 12 H 1.086899 2.507165 4.302485 5.009686 4.340243 13 H 2.153376 4.239997 4.943860 4.340243 2.644269 14 H 3.032474 4.364235 3.999852 2.661159 1.771334 11 12 13 14 11 H 0.000000 12 H 2.661159 0.000000 13 H 1.771334 2.436037 0.000000 14 H 3.056829 3.865874 2.368773 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 -1.271238 0.727965 -0.080336 2 6 0 -1.271248 -0.727947 0.080336 3 6 0 -0.120981 -1.419018 0.048704 4 6 0 1.202146 -0.747922 -0.184401 5 6 0 1.202157 0.747904 0.184401 6 6 0 -0.120960 1.419020 -0.048704 7 1 0 -2.235573 1.208261 -0.226403 8 1 0 -2.235591 -1.208228 0.226402 9 1 0 -0.087747 -2.499783 0.159118 10 1 0 2.001213 -1.266258 0.380350 11 1 0 1.462467 0.866520 1.259037 12 1 0 -0.087710 2.499785 -0.159119 13 1 0 2.001231 1.266230 -0.380350 14 1 0 1.462455 -0.866542 -1.259037 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0831522 5.0087887 2.6461974 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -2.402291285132 1.375654680627 -0.151812952715 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -2.402291285132 1.375654680627 -0.151812952715 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -2.402291285132 1.375654680627 -0.151812952715 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -2.402291285132 1.375654680627 -0.151812952715 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -2.402311037337 -1.375620272884 0.151813124508 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -2.402311037337 -1.375620272884 0.151813124508 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -2.402311037337 -1.375620272884 0.151813124508 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -2.402311037337 -1.375620272884 0.151813124508 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -0.228621354645 -2.681555689039 0.092037307473 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -0.228621354645 -2.681555689039 0.092037307473 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -0.228621354645 -2.681555689039 0.092037307473 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -0.228621354645 -2.681555689039 0.092037307473 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 2.271725970511 -1.413367093592 -0.348467302734 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 2.271725970511 -1.413367093592 -0.348467302734 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 2.271725970511 -1.413367093592 -0.348467302734 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 2.271725970511 -1.413367093592 -0.348467302734 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 2.271748153950 1.413334388771 0.348467474527 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 2.271748153950 1.413334388771 0.348467474527 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 2.271748153950 1.413334388771 0.348467474527 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 2.271748153950 1.413334388771 0.348467474527 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -0.228580961557 2.681558885531 -0.092037135679 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 -0.228580961557 2.681558885531 -0.092037135679 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 -0.228580961557 2.681558885531 -0.092037135679 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -0.228580961557 2.681558885531 -0.092037135679 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 -4.224621378316 2.283282438327 -0.427839579767 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 -4.224621378316 2.283282438327 -0.427839579767 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 -4.224654162568 -2.283219974686 0.427837861834 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 -4.224654162568 -2.283219974686 0.427837861834 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 -0.165817741163 -4.723906003986 0.300689528709 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 -0.165817741163 -4.723906003986 0.300689528709 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 3.781744289061 -2.392881570664 0.718757420540 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 3.781744289061 -2.392881570664 0.718757420540 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 2.763662483141 1.637486391611 2.379235207067 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 2.763662483141 1.637486391611 2.379235207067 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -0.165748022824 4.723908298496 -0.300691246642 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 -0.165748022824 4.723908298496 -0.300691246642 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 3.781778647059 2.392827184032 -0.718757248746 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 3.781778647059 2.392827184032 -0.718757248746 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 2.763638970871 -1.637526159616 -2.379235035273 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 2.763638970871 -1.637526159616 -2.379235035273 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 218.3724588437 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.25D-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=17066812. 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) = -233.417416631 A.U. after 12 cycles NFock= 12 Conv=0.54D-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 -- -10.18632 -10.18612 -10.18066 -10.18066 -10.17818 Alpha occ. eigenvalues -- -10.17786 -0.83032 -0.73572 -0.73538 -0.61222 Alpha occ. eigenvalues -- -0.58445 -0.50003 -0.47829 -0.44088 -0.41873 Alpha occ. eigenvalues -- -0.40870 -0.38386 -0.36357 -0.32907 -0.31185 Alpha occ. eigenvalues -- -0.30070 -0.20325 Alpha virt. eigenvalues -- -0.01720 0.08839 0.09754 0.13409 0.13700 Alpha virt. eigenvalues -- 0.14994 0.16856 0.17483 0.19442 0.21604 Alpha virt. eigenvalues -- 0.23696 0.26271 0.26640 0.34703 0.42531 Alpha virt. eigenvalues -- 0.48709 0.50171 0.52889 0.54720 0.58422 Alpha virt. eigenvalues -- 0.58824 0.60858 0.61081 0.63702 0.64830 Alpha virt. eigenvalues -- 0.65618 0.66086 0.71682 0.73289 0.76724 Alpha virt. eigenvalues -- 0.83293 0.85247 0.85692 0.86750 0.87677 Alpha virt. eigenvalues -- 0.90708 0.91017 0.93843 0.94474 0.96802 Alpha virt. eigenvalues -- 1.04664 1.06103 1.07640 1.16823 1.23541 Alpha virt. eigenvalues -- 1.34779 1.36543 1.41152 1.49495 1.51540 Alpha virt. eigenvalues -- 1.58304 1.62095 1.72411 1.75309 1.85139 Alpha virt. eigenvalues -- 1.87248 1.87524 1.93249 1.96234 2.00913 Alpha virt. eigenvalues -- 2.04283 2.06403 2.16606 2.19667 2.21809 Alpha virt. eigenvalues -- 2.23963 2.33848 2.36170 2.39496 2.51278 Alpha virt. eigenvalues -- 2.54003 2.56761 2.61869 2.67864 2.69149 Alpha virt. eigenvalues -- 2.74923 2.96039 3.20052 4.09488 4.16573 Alpha virt. eigenvalues -- 4.17129 4.36364 4.39081 4.62043 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18632 -10.18612 -10.18066 -10.18066 -10.17818 1 1 C 1S 0.00049 0.00100 0.11857 -0.10298 0.69213 2 2S -0.00012 0.00018 0.00540 -0.00474 0.03440 3 2PX -0.00011 0.00000 -0.00025 0.00023 0.00010 4 2PY 0.00001 -0.00004 -0.00004 0.00019 0.00007 5 2PZ 0.00000 -0.00005 -0.00002 0.00000 0.00000 6 3S 0.00038 -0.00280 0.00232 -0.00348 -0.00821 7 3PX 0.00013 -0.00131 0.00161 -0.00236 -0.00130 8 3PY 0.00035 0.00148 0.00025 -0.00018 -0.00070 9 3PZ -0.00001 -0.00014 0.00018 -0.00017 -0.00010 10 4XX 0.00000 0.00005 -0.00129 0.00115 -0.00650 11 4YY 0.00002 0.00002 -0.00134 0.00115 -0.00680 12 4ZZ -0.00010 0.00005 -0.00129 0.00109 -0.00677 13 4XY 0.00004 0.00001 -0.00007 0.00000 0.00007 14 4XZ 0.00001 0.00002 0.00000 -0.00001 0.00004 15 4YZ -0.00001 -0.00001 0.00000 -0.00001 0.00002 16 2 C 1S 0.00049 -0.00100 0.11631 0.10552 0.69187 17 2S -0.00012 -0.00018 0.00529 0.00486 0.03439 18 2PX -0.00011 0.00000 -0.00024 -0.00024 0.00010 19 2PY -0.00001 -0.00004 0.00004 0.00019 -0.00007 20 2PZ 0.00000 -0.00005 0.00002 0.00000 0.00000 21 3S 0.00038 0.00280 0.00224 0.00353 -0.00820 22 3PX 0.00013 0.00131 0.00156 0.00239 -0.00130 23 3PY -0.00035 0.00148 -0.00024 -0.00019 0.00070 24 3PZ 0.00001 -0.00014 -0.00018 -0.00017 0.00010 25 4XX 0.00000 -0.00005 -0.00126 -0.00117 -0.00650 26 4YY 0.00002 -0.00002 -0.00131 -0.00118 -0.00680 27 4ZZ -0.00010 -0.00005 -0.00127 -0.00112 -0.00676 28 4XY -0.00004 0.00001 0.00007 0.00001 -0.00007 29 4XZ -0.00001 0.00002 0.00000 -0.00001 -0.00004 30 4YZ -0.00001 0.00001 0.00000 0.00001 0.00002 31 3 C 1S 0.01565 -0.01658 0.68432 0.70145 -0.11779 32 2S 0.00050 -0.00063 0.03402 0.03498 -0.00633 33 2PX -0.00015 0.00007 0.00010 0.00013 0.00021 34 2PY -0.00014 0.00001 0.00009 0.00012 -0.00021 35 2PZ 0.00000 -0.00003 -0.00002 -0.00004 0.00002 36 3S 0.00313 -0.00516 -0.01008 -0.01149 0.00525 37 3PX 0.00192 -0.00167 -0.00010 -0.00006 -0.00117 38 3PY 0.00123 -0.00216 -0.00156 -0.00207 0.00155 39 3PZ -0.00025 0.00037 0.00029 0.00021 -0.00010 40 4XX -0.00044 0.00041 -0.00631 -0.00652 0.00090 41 4YY -0.00023 0.00027 -0.00641 -0.00656 0.00098 42 4ZZ -0.00033 0.00025 -0.00661 -0.00671 0.00100 43 4XY -0.00008 0.00011 -0.00012 -0.00010 0.00002 44 4XZ 0.00002 -0.00005 -0.00001 -0.00003 0.00001 45 4YZ 0.00004 0.00004 -0.00001 -0.00002 0.00000 46 4 C 1S 0.70204 -0.70199 -0.01552 -0.01687 0.00214 47 2S 0.03526 -0.03578 -0.00099 -0.00094 0.00006 48 2PX -0.00006 0.00004 0.00020 0.00012 0.00004 49 2PY -0.00004 -0.00005 -0.00004 0.00012 0.00001 50 2PZ -0.00003 -0.00003 0.00001 -0.00012 0.00002 51 3S -0.01080 0.01911 0.00260 0.00369 -0.00062 52 3PX 0.00093 -0.00150 -0.00151 -0.00158 0.00027 53 3PY 0.00118 0.00224 -0.00009 -0.00016 -0.00001 54 3PZ 0.00016 0.00088 -0.00016 0.00072 -0.00013 55 4XX -0.00643 0.00621 -0.00009 -0.00008 0.00004 56 4YY -0.00663 0.00604 -0.00003 -0.00002 0.00002 57 4ZZ -0.00634 0.00613 0.00006 0.00012 -0.00004 58 4XY -0.00003 -0.00001 -0.00014 -0.00012 0.00004 59 4XZ 0.00002 -0.00006 0.00004 0.00002 -0.00002 60 4YZ -0.00009 -0.00002 0.00005 0.00002 -0.00002 61 5 C 1S 0.70181 0.70222 -0.01589 0.01653 0.00214 62 2S 0.03525 0.03579 -0.00101 0.00092 0.00006 63 2PX -0.00006 -0.00004 0.00020 -0.00012 0.00004 64 2PY 0.00004 -0.00005 0.00003 0.00012 -0.00001 65 2PZ 0.00003 -0.00003 0.00000 -0.00012 -0.00002 66 3S -0.01079 -0.01911 0.00268 -0.00363 -0.00062 67 3PX 0.00093 0.00150 -0.00154 0.00155 0.00027 68 3PY -0.00118 0.00224 0.00009 -0.00015 0.00001 69 3PZ -0.00016 0.00088 0.00014 0.00072 0.00013 70 4XX -0.00643 -0.00621 -0.00009 0.00008 0.00004 71 4YY -0.00663 -0.00604 -0.00003 0.00002 0.00002 72 4ZZ -0.00634 -0.00613 0.00006 -0.00012 -0.00004 73 4XY 0.00003 -0.00001 0.00015 -0.00012 -0.00004 74 4XZ -0.00002 -0.00006 -0.00004 0.00002 0.00002 75 4YZ -0.00009 0.00002 0.00005 -0.00002 -0.00002 76 6 C 1S 0.01564 0.01658 0.69936 -0.68645 -0.11783 77 2S 0.00050 0.00063 0.03477 -0.03423 -0.00634 78 2PX -0.00015 -0.00007 0.00010 -0.00013 0.00021 79 2PY 0.00014 0.00001 -0.00009 0.00012 0.00021 80 2PZ 0.00000 -0.00003 0.00002 -0.00004 -0.00002 81 3S 0.00313 0.00516 -0.01033 0.01127 0.00525 82 3PX 0.00192 0.00167 -0.00010 0.00006 -0.00117 83 3PY -0.00123 -0.00216 0.00161 -0.00204 -0.00155 84 3PZ 0.00025 0.00037 -0.00029 0.00021 0.00010 85 4XX -0.00044 -0.00041 -0.00645 0.00638 0.00090 86 4YY -0.00023 -0.00027 -0.00655 0.00642 0.00098 87 4ZZ -0.00033 -0.00025 -0.00675 0.00657 0.00100 88 4XY 0.00008 0.00011 0.00012 -0.00010 -0.00002 89 4XZ -0.00002 -0.00005 0.00001 -0.00003 -0.00001 90 4YZ 0.00004 -0.00004 -0.00001 0.00001 0.00000 91 7 H 1S -0.00003 -0.00007 -0.00006 0.00001 -0.00032 92 2S 0.00011 -0.00040 0.00053 -0.00051 0.00115 93 8 H 1S -0.00003 0.00007 -0.00006 -0.00001 -0.00032 94 2S 0.00011 0.00040 0.00052 0.00052 0.00115 95 9 H 1S -0.00008 0.00004 -0.00029 -0.00029 0.00003 96 2S 0.00035 -0.00029 0.00105 0.00099 0.00009 97 10 H 1S -0.00006 -0.00018 -0.00001 -0.00010 0.00002 98 2S 0.00177 -0.00206 0.00039 -0.00010 0.00007 99 11 H 1S -0.00007 0.00025 -0.00020 0.00011 0.00001 100 2S 0.00205 0.00191 0.00017 -0.00051 -0.00008 101 12 H 1S -0.00008 -0.00004 -0.00030 0.00029 0.00003 102 2S 0.00035 0.00029 0.00107 -0.00096 0.00009 103 13 H 1S -0.00006 0.00018 -0.00001 0.00010 0.00002 104 2S 0.00177 0.00206 0.00039 0.00011 0.00007 105 14 H 1S -0.00007 -0.00025 -0.00020 -0.00012 0.00001 106 2S 0.00205 -0.00191 0.00015 0.00052 -0.00008 6 7 8 9 10 O O O O O Eigenvalues -- -10.17786 -0.83032 -0.73572 -0.73538 -0.61222 1 1 C 1S -0.69423 -0.09458 0.10664 -0.07114 -0.08168 2 2S -0.03507 0.18047 -0.20835 0.14129 0.16628 3 2PX -0.00019 0.05321 0.00148 0.06320 0.01277 4 2PY 0.00030 -0.02129 0.04049 0.08251 0.10011 5 2PZ -0.00003 0.00606 -0.00472 -0.00072 -0.01324 6 3S 0.01776 0.11776 -0.15100 0.09262 0.12217 7 3PX 0.00408 0.00428 0.01017 -0.01017 -0.02883 8 3PY -0.00310 -0.00420 0.00771 0.01913 0.02990 9 3PZ 0.00057 0.00032 -0.00006 -0.00161 -0.00662 10 4XX 0.00622 0.00286 0.00108 0.00650 0.00382 11 4YY 0.00607 0.00287 -0.00517 -0.00715 -0.00766 12 4ZZ 0.00650 -0.01027 0.01054 -0.00639 -0.00662 13 4XY -0.00016 0.00053 0.00090 0.00511 -0.00013 14 4XZ 0.00000 0.00116 -0.00116 0.00108 0.00079 15 4YZ 0.00006 -0.00143 0.00213 0.00023 0.00006 16 2 C 1S 0.69449 -0.09458 0.10668 0.07109 0.08168 17 2S 0.03509 0.18047 -0.20843 -0.14118 -0.16628 18 2PX 0.00019 0.05321 0.00145 -0.06320 -0.01277 19 2PY 0.00030 0.02129 -0.04044 0.08254 0.10011 20 2PZ -0.00003 -0.00606 0.00472 -0.00072 -0.01324 21 3S -0.01777 0.11776 -0.15105 -0.09254 -0.12217 22 3PX -0.00408 0.00428 0.01017 0.01017 0.02883 23 3PY -0.00310 0.00420 -0.00770 0.01913 0.02990 24 3PZ 0.00057 -0.00032 0.00006 -0.00161 -0.00662 25 4XX -0.00622 0.00286 0.00107 -0.00650 -0.00382 26 4YY -0.00607 0.00287 -0.00517 0.00716 0.00766 27 4ZZ -0.00650 -0.01027 0.01055 0.00638 0.00662 28 4XY -0.00016 -0.00053 -0.00090 0.00511 -0.00013 29 4XZ 0.00000 -0.00116 0.00116 0.00108 0.00079 30 4YZ -0.00006 -0.00143 0.00213 -0.00023 -0.00006 31 3 C 1S -0.10464 -0.09345 0.01376 0.12703 0.01630 32 2S -0.00569 0.17797 -0.02676 -0.24751 -0.03185 33 2PX 0.00014 -0.00901 0.11131 0.01545 0.17696 34 2PY -0.00015 0.05393 -0.01228 -0.01929 -0.00992 35 2PZ -0.00001 -0.00479 -0.00836 0.00446 -0.02481 36 3S 0.00857 0.11453 -0.02396 -0.19630 -0.04512 37 3PX -0.00106 0.00190 0.01988 -0.00161 0.04358 38 3PY 0.00328 0.00371 -0.00462 0.00225 -0.00772 39 3PZ -0.00016 -0.00039 -0.00141 0.00040 -0.00629 40 4XX 0.00067 0.00322 0.00218 -0.00281 0.00229 41 4YY 0.00078 0.00207 -0.00012 -0.00072 -0.00003 42 4ZZ 0.00089 -0.00996 0.00167 0.01210 0.00186 43 4XY 0.00005 -0.00092 0.00963 0.00152 0.00825 44 4XZ 0.00003 -0.00143 -0.00122 0.00184 -0.00177 45 4YZ 0.00001 -0.00130 -0.00062 0.00177 -0.00138 46 4 C 1S 0.00158 -0.08891 -0.11034 0.06498 -0.09968 47 2S 0.00028 0.16586 0.21364 -0.12528 0.20102 48 2PX 0.00004 -0.03812 0.02306 0.04490 0.01753 49 2PY 0.00000 0.01952 0.03978 0.06589 -0.09943 50 2PZ 0.00002 0.01076 0.00823 -0.00042 -0.02956 51 3S -0.00343 0.13043 0.18387 -0.10941 0.19904 52 3PX 0.00112 -0.00740 0.01053 0.00690 0.01097 53 3PY -0.00059 0.00398 0.00529 0.01486 -0.03774 54 3PZ -0.00049 -0.00117 0.00155 0.00203 -0.01319 55 4XX 0.00009 0.00180 -0.00533 -0.00610 -0.00043 56 4YY 0.00005 0.00132 0.00352 0.00675 -0.01030 57 4ZZ 0.00004 -0.00319 0.00002 0.00075 0.00400 58 4XY 0.00001 0.00046 -0.00175 -0.00408 -0.00252 59 4XZ 0.00002 -0.00094 0.00126 0.00099 0.00146 60 4YZ -0.00004 0.00087 0.00149 0.00242 -0.00407 61 5 C 1S -0.00158 -0.08891 -0.11038 -0.06492 0.09968 62 2S -0.00028 0.16586 0.21371 0.12516 -0.20102 63 2PX -0.00004 -0.03812 0.02304 -0.04491 -0.01753 64 2PY 0.00000 -0.01952 -0.03974 0.06591 -0.09943 65 2PZ 0.00002 -0.01076 -0.00823 -0.00042 -0.02956 66 3S 0.00343 0.13043 0.18393 0.10931 -0.19904 67 3PX -0.00112 -0.00740 0.01052 -0.00691 -0.01097 68 3PY -0.00059 -0.00398 -0.00529 0.01486 -0.03774 69 3PZ -0.00049 0.00117 -0.00155 0.00203 -0.01319 70 4XX -0.00009 0.00180 -0.00533 0.00610 0.00043 71 4YY -0.00005 0.00132 0.00352 -0.00675 0.01030 72 4ZZ -0.00004 -0.00319 0.00002 -0.00075 -0.00400 73 4XY 0.00001 -0.00046 0.00175 -0.00408 -0.00252 74 4XZ 0.00002 0.00094 -0.00126 0.00099 0.00146 75 4YZ 0.00004 0.00087 0.00149 -0.00243 0.00407 76 6 C 1S 0.10460 -0.09345 0.01369 -0.12703 -0.01630 77 2S 0.00568 0.17797 -0.02662 0.24752 0.03185 78 2PX -0.00014 -0.00901 0.11130 -0.01551 -0.17696 79 2PY -0.00015 -0.05393 0.01227 -0.01929 -0.00992 80 2PZ -0.00001 0.00479 0.00836 0.00446 -0.02481 81 3S -0.00857 0.11453 -0.02385 0.19631 0.04512 82 3PX 0.00106 0.00190 0.01988 0.00160 -0.04358 83 3PY 0.00328 -0.00371 0.00462 0.00224 -0.00772 84 3PZ -0.00016 0.00039 0.00141 0.00040 -0.00629 85 4XX -0.00067 0.00322 0.00218 0.00281 -0.00229 86 4YY -0.00078 0.00207 -0.00012 0.00072 0.00003 87 4ZZ -0.00089 -0.00996 0.00166 -0.01210 -0.00186 88 4XY 0.00005 0.00092 -0.00963 0.00153 0.00825 89 4XZ 0.00003 0.00143 0.00122 0.00183 -0.00177 90 4YZ -0.00001 -0.00130 -0.00062 -0.00177 0.00138 91 7 H 1S 0.00031 0.03718 -0.06377 0.03936 0.07810 92 2S -0.00038 0.00395 -0.01384 0.00178 0.02240 93 8 H 1S -0.00031 0.03718 -0.06379 -0.03933 -0.07810 94 2S 0.00038 0.00395 -0.01384 -0.00178 -0.02240 95 9 H 1S 0.00007 0.03730 -0.00384 -0.07613 -0.00677 96 2S 0.00029 0.00380 -0.00142 -0.01650 -0.00275 97 10 H 1S 0.00008 0.03980 0.07054 -0.04058 0.09369 98 2S 0.00012 0.00520 0.01518 -0.00874 0.03606 99 11 H 1S -0.00010 0.04226 0.06654 0.03888 -0.09244 100 2S 0.00014 0.00201 0.01522 0.00591 -0.03348 101 12 H 1S -0.00007 0.03730 -0.00380 0.07613 0.00677 102 2S -0.00029 0.00380 -0.00141 0.01650 0.00275 103 13 H 1S -0.00008 0.03980 0.07056 0.04054 -0.09369 104 2S -0.00012 0.00520 0.01519 0.00873 -0.03606 105 14 H 1S 0.00010 0.04226 0.06652 -0.03892 0.09244 106 2S -0.00014 0.00201 0.01522 -0.00592 0.03348 11 12 13 14 15 O O O O O Eigenvalues -- -0.58445 -0.50003 -0.47829 -0.44088 -0.41873 1 1 C 1S 0.05625 0.00478 -0.06180 0.02902 0.00818 2 2S -0.11643 -0.01024 0.12993 -0.05751 -0.01417 3 2PX 0.13641 0.20004 -0.08290 0.10267 -0.15387 4 2PY 0.13946 -0.10371 0.06511 -0.02288 -0.22442 5 2PZ -0.00522 0.02177 0.00180 0.06827 0.02150 6 3S -0.09321 -0.01651 0.11754 -0.09071 -0.02044 7 3PX 0.05174 0.06984 -0.05228 0.01960 -0.05793 8 3PY 0.03491 -0.03245 0.02400 -0.00310 -0.08183 9 3PZ 0.00016 0.00618 0.00155 0.03027 0.00837 10 4XX 0.00311 -0.00260 0.00506 -0.00385 -0.00088 11 4YY -0.00407 -0.00195 -0.00928 0.00363 0.00341 12 4ZZ 0.00442 -0.00021 -0.00407 0.00302 0.00085 13 4XY 0.00665 -0.00155 -0.00956 0.00952 -0.00234 14 4XZ -0.00087 -0.00044 0.00381 0.00150 0.00069 15 4YZ 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0.04821 32 2S -0.08011 0.15239 -0.01971 0.19179 -0.07417 33 2PX -0.15957 -0.29335 0.30363 -0.41225 0.17709 34 2PY 0.20633 0.20718 -0.06060 0.18927 -0.08332 35 2PZ -0.00642 -0.00996 -0.01987 0.01451 -0.00179 36 3S 3.00757 1.35367 -0.16056 0.73229 -1.78600 37 3PX -0.05476 -0.58081 1.00641 -1.43806 -0.16995 38 3PY 1.22428 0.56803 -0.00282 0.05658 -0.85221 39 3PZ -0.16876 -0.05269 -0.07930 0.22472 0.09906 40 4XX 0.21568 0.68311 0.29613 0.13852 -0.62316 41 4YY 0.23394 -0.34928 -0.40760 0.04562 0.50565 42 4ZZ -0.39488 -0.41680 -0.00529 -0.09934 0.22921 43 4XY -0.03769 -0.42074 0.68209 -0.68661 -0.05434 44 4XZ 0.00407 0.05537 -0.10076 0.02787 0.13895 45 4YZ -0.10745 0.00870 0.01537 0.08043 -0.01786 46 4 C 1S -0.01115 0.01259 0.04064 0.00201 -0.04648 47 2S 0.19460 -0.01786 -0.10966 0.00230 -0.02316 48 2PX 0.11369 0.07565 0.20463 -0.12037 -0.13443 49 2PY 0.23105 0.09817 0.09648 -0.14957 -0.06510 50 2PZ 0.03772 -0.01890 -0.03736 -0.00372 0.02632 51 3S -0.75698 -0.15813 -0.76867 0.22407 1.45323 52 3PX 0.72167 0.11466 0.38336 -0.52981 -0.40359 53 3PY 0.60519 -0.11531 0.26355 -0.77473 0.05158 54 3PZ -0.04589 0.12819 -0.08932 -0.06969 0.15587 55 4XX -0.55985 0.09422 -0.19156 0.36863 -0.01782 56 4YY 0.60176 -0.15985 0.08238 -0.36418 0.06021 57 4ZZ -0.13241 0.12347 0.19635 0.02667 -0.16548 58 4XY -0.09332 -0.16177 -0.33463 0.12388 0.36796 59 4XZ 0.09052 0.11274 0.17897 -0.07464 -0.03767 60 4YZ 0.25668 0.15979 0.04710 -0.14790 0.00312 61 5 C 1S 0.01115 0.01259 0.04064 -0.00201 0.04648 62 2S -0.19460 -0.01786 -0.10965 -0.00230 0.02316 63 2PX -0.11368 0.07565 0.20463 0.12037 0.13443 64 2PY 0.23105 -0.09818 -0.09649 -0.14957 -0.06510 65 2PZ 0.03772 0.01890 0.03736 -0.00372 0.02632 66 3S 0.75697 -0.15815 -0.76868 -0.22407 -1.45323 67 3PX -0.72165 0.11468 0.38336 0.52980 0.40359 68 3PY 0.60520 0.11529 -0.26356 -0.77473 0.05157 69 3PZ -0.04589 -0.12819 0.08932 -0.06969 0.15587 70 4XX 0.55984 0.09421 -0.19156 -0.36862 0.01783 71 4YY -0.60176 -0.15984 0.08238 0.36418 -0.06022 72 4ZZ 0.13241 0.12347 0.19635 -0.02667 0.16548 73 4XY -0.09333 0.16178 0.33463 0.12390 0.36795 74 4XZ 0.09051 -0.11274 -0.17897 -0.07464 -0.03767 75 4YZ -0.25668 0.15980 0.04711 0.14790 -0.00312 76 6 C 1S 0.05988 -0.05420 -0.01267 0.00388 -0.04821 77 2S 0.08011 0.15239 -0.01971 -0.19179 0.07417 78 2PX 0.15956 -0.29335 0.30363 0.41225 -0.17709 79 2PY 0.20632 -0.20718 0.06060 0.18926 -0.08332 80 2PZ -0.00641 0.00996 0.01987 0.01451 -0.00179 81 3S -3.00753 1.35375 -0.16053 -0.73229 1.78600 82 3PX 0.05477 -0.58082 1.00641 1.43806 0.16994 83 3PY 1.22426 -0.56805 0.00279 0.05656 -0.85221 84 3PZ -0.16876 0.05270 0.07930 0.22472 0.09906 85 4XX -0.21566 0.68313 0.29611 -0.13854 0.62316 86 4YY -0.23395 -0.34928 -0.40758 -0.04560 -0.50565 87 4ZZ 0.39486 -0.41681 -0.00529 0.09934 -0.22921 88 4XY -0.03769 0.42072 -0.68210 -0.68660 -0.05436 89 4XZ 0.00407 -0.05536 0.10076 0.02787 0.13895 90 4YZ 0.10745 0.00870 0.01536 -0.08043 0.01786 91 7 H 1S -0.09968 -0.06202 -0.18079 0.00709 -0.29049 92 2S 0.38847 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0.03336 0.02558 -0.04590 25 4XX -1.07671 -0.45086 0.82059 0.45130 -1.00446 26 4YY -0.95406 -0.63196 0.65012 0.35832 -1.15947 27 4ZZ -1.03931 -0.56870 0.73436 0.30041 -0.90418 28 4XY -0.00671 -0.05382 -0.07808 -0.12359 0.10721 29 4XZ 0.00892 0.00127 -0.00381 -0.01384 -0.00874 30 4YZ -0.01471 0.01803 0.01867 0.00940 0.02273 31 3 C 1S -0.16093 -0.29554 -0.13839 -0.26719 0.05310 32 2S 1.13944 1.82621 0.78068 1.55323 -0.20467 33 2PX -0.08429 -0.01642 0.17221 0.03285 -0.17192 34 2PY 0.06926 -0.04816 -0.06424 -0.14178 0.07193 35 2PZ -0.00121 0.00951 -0.00280 0.01210 0.01317 36 3S 0.21848 0.92649 0.64611 1.75694 -0.49672 37 3PX -0.00097 -0.00716 -0.23895 0.07671 0.29179 38 3PY -0.06497 0.08841 0.13436 0.38646 -0.17289 39 3PZ -0.01153 -0.00378 -0.01989 -0.05645 -0.02449 40 4XX -0.56069 -1.14342 -0.54836 -1.27938 0.26088 41 4YY -0.63437 -1.14064 -0.56467 -1.03615 0.20633 42 4ZZ -0.62127 -1.14573 -0.50495 -1.00083 0.17276 43 4XY -0.02976 0.02958 0.16094 0.00757 -0.14296 44 4XZ -0.00873 0.00427 -0.01753 0.02199 0.01267 45 4YZ -0.00426 0.00609 -0.02701 0.01572 -0.00510 46 4 C 1S -0.10931 -0.10173 -0.26796 0.21111 0.25156 47 2S 0.65562 0.47962 1.46572 -1.14493 -1.35260 48 2PX -0.04870 -0.05338 0.01453 -0.09649 -0.02200 49 2PY 0.00694 -0.06339 0.02084 -0.03431 0.06109 50 2PZ 0.00102 0.02263 0.00841 0.00718 0.01438 51 3S 0.37563 0.49061 1.04314 -1.31477 -1.70476 52 3PX 0.07357 0.07397 0.01546 0.23948 0.01038 53 3PY -0.07781 0.08809 -0.09999 0.06740 -0.11122 54 3PZ 0.06345 -0.06816 -0.02994 0.05070 -0.00410 55 4XX -0.38020 -0.24192 -0.99007 0.92798 0.91059 56 4YY -0.36703 -0.38558 -0.88867 0.76199 1.08003 57 4ZZ -0.42431 -0.39051 -1.04268 0.77957 0.93628 58 4XY 0.04471 0.08151 0.02230 0.11040 0.00121 59 4XZ -0.01351 -0.02393 -0.01687 -0.03957 0.00470 60 4YZ 0.00637 -0.02836 0.02387 -0.06206 0.05234 61 5 C 1S -0.10931 0.10172 -0.26797 0.21111 -0.25156 62 2S 0.65562 -0.47958 1.46574 -1.14493 1.35260 63 2PX -0.04870 0.05338 0.01453 -0.09649 0.02200 64 2PY -0.00694 -0.06339 -0.02083 0.03431 0.06109 65 2PZ -0.00102 0.02262 -0.00841 -0.00718 0.01438 66 3S 0.37563 -0.49057 1.04316 -1.31477 1.70476 67 3PX 0.07357 -0.07397 0.01547 0.23948 -0.01038 68 3PY 0.07781 0.08810 0.09999 -0.06741 -0.11122 69 3PZ -0.06345 -0.06816 0.02994 -0.05070 -0.00410 70 4XX -0.38020 0.24189 -0.99007 0.92798 -0.91059 71 4YY -0.36703 0.38555 -0.88868 0.76200 -1.08003 72 4ZZ -0.42431 0.39048 -1.04269 0.77957 -0.93628 73 4XY -0.04471 0.08151 -0.02230 -0.11040 0.00120 74 4XZ 0.01351 -0.02393 0.01687 0.03957 0.00470 75 4YZ 0.00637 0.02836 0.02387 -0.06206 -0.05234 76 6 C 1S -0.16093 0.29553 -0.13840 -0.26719 -0.05310 77 2S 1.13945 -1.82619 0.78073 1.55323 0.20467 78 2PX -0.08429 0.01642 0.17221 0.03285 0.17192 79 2PY -0.06926 -0.04816 0.06424 0.14178 0.07193 80 2PZ 0.00121 0.00951 0.00280 -0.01210 0.01317 81 3S 0.21849 -0.92647 0.64614 1.75694 0.49672 82 3PX -0.00097 0.00715 -0.23895 0.07671 -0.29179 83 3PY 0.06497 0.08841 -0.13436 -0.38646 -0.17288 84 3PZ 0.01153 -0.00378 0.01989 0.05645 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0.00061 41 4YY 0.01392 42 4ZZ -0.02389 43 4XY 0.00956 44 4XZ 0.00670 45 4YZ 0.00182 46 4 C 1S 1.99209 47 2S 0.67957 48 2PX 0.70646 49 2PY 0.69336 50 2PZ 0.70842 51 3S 0.59895 52 3PX 0.30011 53 3PY 0.25674 54 3PZ 0.33749 55 4XX 0.00060 56 4YY -0.00258 57 4ZZ 0.00640 58 4XY 0.00979 59 4XZ 0.00713 60 4YZ 0.00530 61 5 C 1S 1.99209 62 2S 0.67957 63 2PX 0.70646 64 2PY 0.69336 65 2PZ 0.70842 66 3S 0.59895 67 3PX 0.30011 68 3PY 0.25674 69 3PZ 0.33749 70 4XX 0.00060 71 4YY -0.00258 72 4ZZ 0.00640 73 4XY 0.00979 74 4XZ 0.00713 75 4YZ 0.00530 76 6 C 1S 1.99186 77 2S 0.70819 78 2PX 0.74660 79 2PY 0.73949 80 2PZ 0.56639 81 3S 0.52843 82 3PX 0.17773 83 3PY 0.23344 84 3PZ 0.41769 85 4XX 0.00061 86 4YY 0.01392 87 4ZZ -0.02389 88 4XY 0.00956 89 4XZ 0.00670 90 4YZ 0.00182 91 7 H 1S 0.53372 92 2S 0.34368 93 8 H 1S 0.53372 94 2S 0.34368 95 9 H 1S 0.53324 96 2S 0.34187 97 10 H 1S 0.52697 98 2S 0.33315 99 11 H 1S 0.52383 100 2S 0.32856 101 12 H 1S 0.53324 102 2S 0.34187 103 13 H 1S 0.52697 104 2S 0.33315 105 14 H 1S 0.52383 106 2S 0.32856 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.826000 0.429131 -0.031669 -0.028932 -0.030631 0.670277 2 C 0.429131 4.826000 0.670278 -0.030631 -0.028931 -0.031669 3 C -0.031669 0.670278 4.922753 0.372523 -0.028673 -0.037642 4 C -0.028932 -0.030631 0.372523 5.040205 0.362467 -0.028673 5 C -0.030631 -0.028931 -0.028673 0.362467 5.040205 0.372523 6 C 0.670277 -0.031669 -0.037642 -0.028673 0.372523 4.922754 7 H 0.361993 -0.049162 0.006189 -0.000089 0.006350 -0.049845 8 H -0.049162 0.361993 -0.049846 0.006350 -0.000089 0.006189 9 H 0.005228 -0.035669 0.361647 -0.055437 0.004289 0.000227 10 H 0.000789 0.002294 -0.030333 0.365533 -0.032526 0.003497 11 H -0.006243 0.003186 0.001168 -0.035398 0.360153 -0.041573 12 H -0.035669 0.005228 0.000227 0.004289 -0.055437 0.361647 13 H 0.002294 0.000789 0.003497 -0.032526 0.365533 -0.030333 14 H 0.003186 -0.006243 -0.041573 0.360152 -0.035398 0.001168 7 8 9 10 11 12 1 C 0.361993 -0.049162 0.005228 0.000789 -0.006243 -0.035669 2 C -0.049162 0.361993 -0.035669 0.002294 0.003186 0.005228 3 C 0.006189 -0.049846 0.361647 -0.030333 0.001168 0.000227 4 C -0.000089 0.006350 -0.055437 0.365533 -0.035398 0.004289 5 C 0.006350 -0.000089 0.004289 -0.032526 0.360153 -0.055437 6 C -0.049845 0.006189 0.000227 0.003497 -0.041573 0.361647 7 H 0.615758 -0.005757 -0.000167 0.000009 -0.000180 -0.007568 8 H -0.005757 0.615758 -0.007568 -0.000145 0.000013 -0.000167 9 H -0.000167 -0.007568 0.604662 -0.004137 -0.000053 0.000012 10 H 0.000009 -0.000145 -0.004137 0.600969 -0.009112 -0.000150 11 H -0.000180 0.000013 -0.000053 -0.009112 0.609682 0.002229 12 H -0.007568 -0.000167 0.000012 -0.000150 0.002229 0.604662 13 H -0.000145 0.000009 -0.000150 0.001304 -0.037872 -0.004137 14 H 0.000013 -0.000180 0.002229 -0.037872 0.006395 -0.000053 13 14 1 C 0.002294 0.003186 2 C 0.000789 -0.006243 3 C 0.003497 -0.041573 4 C -0.032526 0.360152 5 C 0.365533 -0.035398 6 C -0.030333 0.001168 7 H -0.000145 0.000013 8 H 0.000009 -0.000180 9 H -0.000150 0.002229 10 H 0.001304 -0.037872 11 H -0.037872 0.006395 12 H -0.004137 -0.000053 13 H 0.600969 -0.009112 14 H -0.009112 0.609682 Mulliken charges: 1 1 C -0.116593 2 C -0.116593 3 C -0.118546 4 C -0.299833 5 C -0.299833 6 C -0.118546 7 H 0.122602 8 H 0.122602 9 H 0.124886 10 H 0.139879 11 H 0.147604 12 H 0.124886 13 H 0.139880 14 H 0.147604 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006010 2 C 0.006010 3 C 0.006340 4 C -0.012350 5 C -0.012349 6 C 0.006340 Electronic spatial extent (au): = 510.9130 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4277 Y= 0.0000 Z= 0.0000 Tot= 0.4277 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.1733 YY= -34.7566 ZZ= -38.5357 XY= 0.0000 XZ= 0.0000 YZ= -0.4005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6486 YY= 1.0653 ZZ= -2.7139 XY= 0.0000 XZ= 0.0000 YZ= -0.4005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6541 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.6960 XXY= 0.0001 XXZ= 0.0000 XZZ= 2.9740 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.4090 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -310.9802 YYYY= -298.6566 ZZZZ= -58.1423 XXXY= 0.0000 XXXZ= -0.0001 YYYX= 0.0001 YYYZ= -3.7622 ZZZX= 0.0000 ZZZY= 1.5728 XXYY= -104.0421 XXZZ= -65.0853 YYZZ= -66.6070 XXYZ= -2.9595 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.183724588437D+02 E-N=-9.765295518670D+02 KE= 2.310711534467D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.186322 15.882194 2 O -10.186122 15.887972 3 O -10.180663 15.878400 4 O -10.180660 15.878965 5 O -10.178184 15.878754 6 O -10.177863 15.886297 7 O -0.830322 1.424502 8 O -0.735720 1.479396 9 O -0.735380 1.570440 10 O -0.612219 1.435791 11 O -0.584454 1.399965 12 O -0.500027 0.935352 13 O -0.478293 1.209649 14 O -0.440884 1.000815 15 O -0.418728 1.378086 16 O -0.408695 1.207537 17 O -0.383862 1.203049 18 O -0.363572 1.065155 19 O -0.329074 1.375313 20 O -0.311848 1.341058 21 O -0.300699 1.026216 22 O -0.203245 1.190669 23 V -0.017205 1.267623 24 V 0.088389 1.113008 25 V 0.097542 1.114448 26 V 0.134095 0.915215 27 V 0.136998 1.050476 28 V 0.149943 1.000465 29 V 0.168561 1.266124 30 V 0.174828 1.226725 31 V 0.194421 1.177237 32 V 0.216044 1.086187 33 V 0.236960 1.438291 34 V 0.262710 1.660851 35 V 0.266399 1.447927 36 V 0.347029 1.431917 37 V 0.425308 1.887155 38 V 0.487086 1.512794 39 V 0.501714 1.713616 40 V 0.528892 1.953627 41 V 0.547203 1.769106 42 V 0.584222 2.162166 43 V 0.588237 1.974674 44 V 0.608575 2.151440 45 V 0.610815 2.059834 46 V 0.637018 2.108464 47 V 0.648303 2.477472 48 V 0.656175 2.009432 49 V 0.660855 2.312721 50 V 0.716820 2.239332 51 V 0.732893 2.198639 52 V 0.767245 2.558119 53 V 0.832933 2.604747 54 V 0.852470 2.738858 55 V 0.856920 2.494138 56 V 0.867499 2.719349 57 V 0.876769 2.633501 58 V 0.907083 2.702170 59 V 0.910167 2.464484 60 V 0.938435 2.609037 61 V 0.944736 2.675904 62 V 0.968016 2.497622 63 V 1.046640 2.081694 64 V 1.061033 2.260522 65 V 1.076398 2.200321 66 V 1.168234 2.278636 67 V 1.235405 2.286306 68 V 1.347786 2.475652 69 V 1.365434 2.406304 70 V 1.411518 2.460107 71 V 1.494951 2.629020 72 V 1.515399 2.709097 73 V 1.583038 2.714196 74 V 1.620949 2.787248 75 V 1.724111 3.066657 76 V 1.753089 2.803507 77 V 1.851388 3.071161 78 V 1.872479 3.153099 79 V 1.875241 3.142453 80 V 1.932489 3.326602 81 V 1.962339 3.505362 82 V 2.009131 3.468484 83 V 2.042827 3.295054 84 V 2.064026 3.407152 85 V 2.166061 3.491718 86 V 2.196668 3.570039 87 V 2.218087 3.540956 88 V 2.239634 3.488919 89 V 2.338480 3.662132 90 V 2.361702 3.714275 91 V 2.394955 3.749470 92 V 2.512785 3.905866 93 V 2.540030 4.147771 94 V 2.567615 3.887510 95 V 2.618692 4.105518 96 V 2.678644 4.283418 97 V 2.691489 4.611971 98 V 2.749235 4.434048 99 V 2.960389 4.843823 100 V 3.200523 4.950206 101 V 4.094882 10.158831 102 V 4.165733 10.207416 103 V 4.171290 10.224747 104 V 4.363641 10.191139 105 V 4.390814 10.253069 106 V 4.620432 10.358843 Total kinetic energy from orbitals= 2.310711534467D+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 -0.001092111 -0.000097243 0.001536349 2 6 -0.001091461 0.000097931 -0.001536294 3 6 0.001500394 -0.004617573 -0.003891121 4 6 -0.008401322 -0.000094959 0.004647629 5 6 -0.008400528 0.000094749 -0.004647735 6 6 0.001501267 0.004617314 0.003891218 7 1 -0.001288505 0.003304296 -0.000454148 8 1 -0.001288168 -0.003304534 0.000454060 9 1 0.004397434 -0.001329408 0.000320037 10 1 0.004443086 0.002304817 0.004589010 11 1 0.000439804 -0.000083282 0.005057237 12 1 0.004397442 0.001329351 -0.000320068 13 1 0.004442721 -0.002304732 -0.004588837 14 1 0.000439948 0.000083273 -0.005057336 ------------------------------------------------------------------- Cartesian Forces: Max 0.008401322 RMS 0.003383013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006625657 RMS 0.002402655 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 -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00533 0.01267 0.01443 0.01667 0.02007 Eigenvalues --- 0.02026 0.02364 0.03703 0.03849 0.05424 Eigenvalues --- 0.05794 0.09486 0.09547 0.09667 0.12228 Eigenvalues --- 0.15992 0.15992 0.16000 0.16000 0.21057 Eigenvalues --- 0.21200 0.21999 0.27767 0.31024 0.31654 Eigenvalues --- 0.32383 0.32383 0.32887 0.32887 0.35140 Eigenvalues --- 0.35141 0.35173 0.35173 0.35483 0.53762 Eigenvalues --- 0.55627 RFO step: Lambda=-2.17086646D-03 EMin= 5.33430305D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02483332 RMS(Int)= 0.00052548 Iteration 2 RMS(Cart)= 0.00054604 RMS(Int)= 0.00025748 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00025748 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76798 0.00393 0.00000 0.01200 0.01208 2.78006 R2 2.53653 -0.00177 0.00000 -0.00273 -0.00266 2.53387 R3 2.05447 0.00026 0.00000 0.00072 0.00072 2.05520 R4 2.53653 -0.00177 0.00000 -0.00273 -0.00266 2.53387 R5 2.05447 0.00026 0.00000 0.00072 0.00072 2.05520 R6 2.83797 0.00595 0.00000 0.01767 0.01766 2.85563 R7 2.05394 0.00115 0.00000 0.00326 0.00326 2.05720 R8 2.91135 0.00333 0.00000 0.01030 0.01011 2.92146 R9 2.09250 -0.00663 0.00000 -0.02001 -0.02001 2.07249 R10 2.10149 -0.00500 0.00000 -0.01533 -0.01533 2.08615 R11 2.83797 0.00595 0.00000 0.01767 0.01766 2.85563 R12 2.10149 -0.00500 0.00000 -0.01533 -0.01533 2.08615 R13 2.09250 -0.00663 0.00000 -0.02001 -0.02001 2.07249 R14 2.05394 0.00115 0.00000 0.00326 0.00326 2.05720 A1 2.10500 0.00167 0.00000 0.00535 0.00523 2.11023 A2 2.04187 0.00276 0.00000 0.01952 0.01938 2.06125 A3 2.13631 -0.00443 0.00000 -0.02480 -0.02494 2.11138 A4 2.10500 0.00167 0.00000 0.00535 0.00523 2.11023 A5 2.04187 0.00276 0.00000 0.01952 0.01938 2.06125 A6 2.13631 -0.00443 0.00000 -0.02480 -0.02494 2.11138 A7 2.12774 -0.00196 0.00000 -0.01435 -0.01464 2.11310 A8 2.13620 -0.00351 0.00000 -0.02109 -0.02124 2.11496 A9 2.01880 0.00545 0.00000 0.03435 0.03411 2.05291 A10 1.97874 0.00001 0.00000 -0.00632 -0.00685 1.97189 A11 1.92563 -0.00070 0.00000 -0.00303 -0.00302 1.92261 A12 1.88448 0.00056 0.00000 0.00745 0.00779 1.89227 A13 1.90964 0.00066 0.00000 0.00586 0.00617 1.91581 A14 1.91229 0.00014 0.00000 0.00591 0.00590 1.91819 A15 1.84836 -0.00074 0.00000 -0.01009 -0.01016 1.83820 A16 1.97874 0.00001 0.00000 -0.00632 -0.00685 1.97189 A17 1.91229 0.00014 0.00000 0.00591 0.00590 1.91819 A18 1.90964 0.00066 0.00000 0.00586 0.00616 1.91581 A19 1.88447 0.00056 0.00000 0.00745 0.00779 1.89227 A20 1.92563 -0.00070 0.00000 -0.00303 -0.00302 1.92261 A21 1.84836 -0.00074 0.00000 -0.01009 -0.01016 1.83820 A22 2.12774 -0.00196 0.00000 -0.01435 -0.01464 2.11310 A23 2.13620 -0.00351 0.00000 -0.02109 -0.02124 2.11496 A24 2.01880 0.00545 0.00000 0.03435 0.03411 2.05292 D1 -0.18593 -0.00064 0.00000 -0.02389 -0.02416 -0.21009 D2 2.95300 0.00003 0.00000 0.00578 0.00581 2.95880 D3 2.95300 0.00003 0.00000 0.00578 0.00581 2.95880 D4 -0.19126 0.00070 0.00000 0.03545 0.03577 -0.15549 D5 -0.02712 0.00014 0.00000 0.00072 0.00084 -0.02628 D6 -3.13540 0.00079 0.00000 0.04137 0.04061 -3.09479 D7 3.11728 -0.00058 0.00000 -0.03066 -0.03006 3.08723 D8 0.00900 0.00007 0.00000 0.00998 0.00972 0.01871 D9 -0.02712 0.00014 0.00000 0.00072 0.00084 -0.02628 D10 -3.13540 0.00079 0.00000 0.04137 0.04061 -3.09479 D11 3.11728 -0.00058 0.00000 -0.03066 -0.03005 3.08723 D12 0.00900 0.00007 0.00000 0.00998 0.00972 0.01871 D13 0.40810 0.00058 0.00000 0.03998 0.03992 0.44802 D14 2.55685 0.00093 0.00000 0.04077 0.04076 2.59760 D15 -1.71393 0.00000 0.00000 0.03131 0.03139 -1.68254 D16 -2.76470 -0.00019 0.00000 0.00097 0.00056 -2.76414 D17 -0.61595 0.00016 0.00000 0.00176 0.00140 -0.61456 D18 1.39645 -0.00077 0.00000 -0.00770 -0.00797 1.38848 D19 -0.56908 -0.00121 0.00000 -0.06020 -0.06048 -0.62956 D20 1.53731 -0.00038 0.00000 -0.05070 -0.05092 1.48639 D21 -2.72660 -0.00081 0.00000 -0.05619 -0.05631 -2.78291 D22 -2.72660 -0.00081 0.00000 -0.05619 -0.05631 -2.78291 D23 -0.62021 0.00002 0.00000 -0.04668 -0.04674 -0.66695 D24 1.39907 -0.00041 0.00000 -0.05217 -0.05214 1.34693 D25 1.53731 -0.00038 0.00000 -0.05070 -0.05092 1.48639 D26 -2.63949 0.00044 0.00000 -0.04119 -0.04135 -2.68084 D27 -0.62021 0.00002 0.00000 -0.04668 -0.04674 -0.66695 D28 0.40810 0.00058 0.00000 0.03998 0.03992 0.44802 D29 -2.76470 -0.00019 0.00000 0.00097 0.00056 -2.76414 D30 -1.71393 0.00000 0.00000 0.03131 0.03139 -1.68254 D31 1.39645 -0.00077 0.00000 -0.00770 -0.00797 1.38848 D32 2.55685 0.00093 0.00000 0.04077 0.04076 2.59760 D33 -0.61595 0.00016 0.00000 0.00176 0.00140 -0.61456 Item Value Threshold Converged? Maximum Force 0.006626 0.000450 NO RMS Force 0.002403 0.000300 NO Maximum Displacement 0.089751 0.001800 NO RMS Displacement 0.024968 0.001200 NO Predicted change in Energy=-1.136502D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.261030 0.728939 0.098566 2 6 0 1.261030 -0.728938 -0.098565 3 6 0 0.116910 -1.427628 -0.071315 4 6 0 -1.205938 -0.747760 0.195864 5 6 0 -1.205939 0.747760 -0.195864 6 6 0 0.116910 1.427628 0.071316 7 1 0 2.217493 1.226606 0.241046 8 1 0 2.217494 -1.226605 -0.241046 9 1 0 0.115839 -2.511443 -0.173537 10 1 0 -2.012684 -1.269680 -0.332856 11 1 0 -1.442960 0.855265 -1.268690 12 1 0 0.115838 2.511443 0.173537 13 1 0 -2.012684 1.269679 0.332856 14 1 0 -1.442960 -0.855265 1.268689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471145 0.000000 3 C 2.447172 1.340865 0.000000 4 C 2.876811 2.484547 1.511136 0.000000 5 C 2.484547 2.876811 2.549069 1.545973 0.000000 6 C 1.340865 2.447171 2.858816 2.549069 1.511136 7 H 1.087564 2.203250 3.399261 3.952221 3.484260 8 H 2.203250 1.087564 2.116996 3.484260 3.952220 9 H 3.447547 2.120002 1.088626 2.234754 3.517101 10 H 3.859767 3.326333 2.151400 1.096714 2.177078 11 H 3.032640 3.345213 3.013054 2.184213 1.103944 12 H 2.120002 3.447546 3.946674 3.517101 2.234755 13 H 3.326333 3.859767 3.460345 2.177078 1.096714 14 H 3.345213 3.032640 2.134574 1.103944 2.184213 6 7 8 9 10 6 C 0.000000 7 H 2.116996 0.000000 8 H 3.399261 2.500131 0.000000 9 H 3.946674 4.308345 2.464208 0.000000 10 H 3.460345 4.945220 4.231393 2.469406 0.000000 11 H 2.134574 3.976948 4.334646 3.868324 2.390765 12 H 1.088626 2.464208 4.308345 5.034863 4.368516 13 H 2.151400 4.231393 4.945220 4.368515 2.625170 14 H 3.013055 4.334646 3.976948 2.693101 1.749649 11 12 13 14 11 H 0.000000 12 H 2.693102 0.000000 13 H 1.749649 2.469406 0.000000 14 H 3.060099 3.868325 2.390765 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 -1.265137 0.729761 -0.092245 2 6 0 -1.265132 -0.729769 0.092245 3 6 0 -0.121010 -1.428193 0.058942 4 6 0 1.201836 -0.746031 -0.202336 5 6 0 1.201831 0.746039 0.202336 6 6 0 -0.121019 1.428192 -0.058942 7 1 0 -2.221602 1.228641 -0.230408 8 1 0 -2.221594 -1.228655 0.230408 9 1 0 -0.119935 -2.512853 0.151767 10 1 0 2.008583 -1.272510 0.321841 11 1 0 1.438852 0.844244 1.276053 12 1 0 -0.119951 2.512852 -0.151768 13 1 0 2.008575 1.272523 -0.321841 14 1 0 1.438858 -0.844234 -1.276053 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0297429 5.0252846 2.6429692 Standard basis: 6-31G(d) (6D, 7F) 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 218.1117815247 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.32D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "H:\Computation TS\Excercie_2\Ex_2_cyclohexadiene_B3LYP_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001399 0.000000 -0.000005 Ang= -0.16 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=17066812. 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) = -233.418606165 A.U. after 11 cycles NFock= 11 Conv=0.15D-08 -V/T= 2.0102 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 0.001300065 -0.002753957 -0.001185108 2 6 0.001300102 0.002753924 0.001185105 3 6 -0.001759690 -0.000971806 -0.000029550 4 6 -0.000712568 0.000840026 0.000505469 5 6 -0.000712450 -0.000840012 -0.000505437 6 6 -0.001759753 0.000971820 0.000029522 7 1 -0.000189205 0.000495777 0.000198162 8 1 -0.000189245 -0.000495799 -0.000198154 9 1 0.000938397 0.000383743 -0.000534239 10 1 -0.000368283 0.000383015 -0.000021933 11 1 0.000791292 -0.000561734 0.000212955 12 1 0.000938355 -0.000383749 0.000534234 13 1 -0.000368327 -0.000382995 0.000021926 14 1 0.000791309 0.000561747 -0.000212951 ------------------------------------------------------------------- Cartesian Forces: Max 0.002753957 RMS 0.000953529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002062812 RMS 0.000496724 Search for a local minimum. Step number 2 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.19D-03 DEPred=-1.14D-03 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 2.20D-01 DXNew= 5.0454D-01 6.5927D-01 Trust test= 1.05D+00 RLast= 2.20D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00505 0.01272 0.01481 0.01641 0.01993 Eigenvalues --- 0.02067 0.02349 0.03714 0.03919 0.05402 Eigenvalues --- 0.05905 0.09467 0.09519 0.09752 0.12183 Eigenvalues --- 0.13973 0.15957 0.15996 0.15998 0.20856 Eigenvalues --- 0.21214 0.21999 0.28134 0.30904 0.31015 Eigenvalues --- 0.32240 0.32383 0.32887 0.33074 0.35139 Eigenvalues --- 0.35140 0.35173 0.35190 0.37438 0.53759 Eigenvalues --- 0.56297 RFO step: Lambda=-2.38731123D-04 EMin= 5.04572315D-03 Quartic linear search produced a step of 0.10613. Iteration 1 RMS(Cart)= 0.02049823 RMS(Int)= 0.00024053 Iteration 2 RMS(Cart)= 0.00026837 RMS(Int)= 0.00007532 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007532 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78006 -0.00206 0.00128 -0.00562 -0.00428 2.77578 R2 2.53387 0.00108 -0.00028 0.00240 0.00216 2.53603 R3 2.05520 0.00009 0.00008 0.00026 0.00034 2.05554 R4 2.53387 0.00108 -0.00028 0.00240 0.00216 2.53603 R5 2.05520 0.00009 0.00008 0.00026 0.00034 2.05554 R6 2.85563 0.00044 0.00187 0.00085 0.00270 2.85834 R7 2.05720 -0.00033 0.00035 -0.00109 -0.00074 2.05646 R8 2.92146 -0.00140 0.00107 -0.00656 -0.00557 2.91589 R9 2.07249 0.00010 -0.00212 0.00061 -0.00151 2.07098 R10 2.08615 -0.00043 -0.00163 -0.00125 -0.00288 2.08327 R11 2.85563 0.00044 0.00187 0.00085 0.00270 2.85834 R12 2.08615 -0.00043 -0.00163 -0.00125 -0.00288 2.08327 R13 2.07249 0.00010 -0.00212 0.00061 -0.00151 2.07098 R14 2.05720 -0.00033 0.00035 -0.00109 -0.00074 2.05646 A1 2.11023 -0.00006 0.00056 -0.00129 -0.00080 2.10943 A2 2.06125 0.00059 0.00206 0.00425 0.00631 2.06756 A3 2.11138 -0.00052 -0.00265 -0.00274 -0.00538 2.10599 A4 2.11023 -0.00006 0.00056 -0.00129 -0.00080 2.10943 A5 2.06125 0.00059 0.00206 0.00425 0.00631 2.06756 A6 2.11138 -0.00052 -0.00265 -0.00274 -0.00539 2.10599 A7 2.11310 0.00009 -0.00155 -0.00221 -0.00392 2.10918 A8 2.11496 -0.00108 -0.00225 -0.00560 -0.00781 2.10715 A9 2.05291 0.00099 0.00362 0.00779 0.01144 2.06435 A10 1.97189 -0.00007 -0.00073 -0.00598 -0.00701 1.96488 A11 1.92261 0.00034 -0.00032 0.00660 0.00635 1.92897 A12 1.89227 0.00000 0.00083 -0.00161 -0.00070 1.89157 A13 1.91581 -0.00041 0.00065 -0.00196 -0.00118 1.91463 A14 1.91819 -0.00011 0.00063 -0.00213 -0.00147 1.91672 A15 1.83820 0.00028 -0.00108 0.00591 0.00478 1.84298 A16 1.97189 -0.00007 -0.00073 -0.00598 -0.00701 1.96488 A17 1.91819 -0.00011 0.00063 -0.00213 -0.00147 1.91672 A18 1.91581 -0.00041 0.00065 -0.00196 -0.00118 1.91463 A19 1.89227 0.00000 0.00083 -0.00161 -0.00070 1.89157 A20 1.92261 0.00034 -0.00032 0.00660 0.00635 1.92897 A21 1.83820 0.00028 -0.00108 0.00590 0.00478 1.84298 A22 2.11310 0.00009 -0.00155 -0.00221 -0.00392 2.10918 A23 2.11496 -0.00108 -0.00225 -0.00560 -0.00781 2.10715 A24 2.05292 0.00099 0.00362 0.00779 0.01144 2.06435 D1 -0.21009 0.00020 -0.00256 0.00012 -0.00245 -0.21254 D2 2.95880 0.00002 0.00062 -0.00895 -0.00833 2.95047 D3 2.95880 0.00002 0.00062 -0.00895 -0.00833 2.95047 D4 -0.15549 -0.00017 0.00380 -0.01801 -0.01421 -0.16970 D5 -0.02628 -0.00010 0.00009 -0.00963 -0.00951 -0.03579 D6 -3.09479 -0.00021 0.00431 -0.00947 -0.00526 -3.10005 D7 3.08723 0.00011 -0.00319 -0.00019 -0.00331 3.08392 D8 0.01871 0.00000 0.00103 -0.00003 0.00093 0.01965 D9 -0.02628 -0.00010 0.00009 -0.00963 -0.00951 -0.03579 D10 -3.09479 -0.00021 0.00431 -0.00947 -0.00526 -3.10005 D11 3.08723 0.00011 -0.00319 -0.00019 -0.00331 3.08392 D12 0.01871 0.00000 0.00103 -0.00003 0.00093 0.01965 D13 0.44802 0.00024 0.00424 0.02747 0.03168 0.47971 D14 2.59760 -0.00010 0.00433 0.02557 0.02986 2.62746 D15 -1.68254 0.00042 0.00333 0.03525 0.03861 -1.64393 D16 -2.76414 0.00026 0.00006 0.02679 0.02678 -2.73736 D17 -0.61456 -0.00008 0.00015 0.02489 0.02495 -0.58961 D18 1.38848 0.00044 -0.00085 0.03457 0.03371 1.42219 D19 -0.62956 -0.00007 -0.00642 -0.03389 -0.04031 -0.66987 D20 1.48639 -0.00019 -0.00540 -0.04154 -0.04697 1.43942 D21 -2.78291 -0.00015 -0.00598 -0.03675 -0.04271 -2.82562 D22 -2.78291 -0.00015 -0.00598 -0.03675 -0.04271 -2.82562 D23 -0.66695 -0.00027 -0.00496 -0.04440 -0.04937 -0.71632 D24 1.34693 -0.00023 -0.00553 -0.03960 -0.04511 1.30182 D25 1.48639 -0.00019 -0.00540 -0.04154 -0.04697 1.43942 D26 -2.68084 -0.00031 -0.00439 -0.04919 -0.05363 -2.73447 D27 -0.66695 -0.00027 -0.00496 -0.04440 -0.04937 -0.71632 D28 0.44802 0.00024 0.00424 0.02747 0.03168 0.47971 D29 -2.76414 0.00026 0.00006 0.02679 0.02678 -2.73736 D30 -1.68254 0.00042 0.00333 0.03525 0.03861 -1.64393 D31 1.38848 0.00044 -0.00085 0.03457 0.03371 1.42219 D32 2.59760 -0.00010 0.00433 0.02557 0.02986 2.62746 D33 -0.61456 -0.00008 0.00015 0.02489 0.02495 -0.58961 Item Value Threshold Converged? Maximum Force 0.002063 0.000450 NO RMS Force 0.000497 0.000300 NO Maximum Displacement 0.067360 0.001800 NO RMS Displacement 0.020543 0.001200 NO Predicted change in Energy=-1.327523D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.257956 0.727030 0.104071 2 6 0 1.257957 -0.727030 -0.104070 3 6 0 0.112460 -1.425799 -0.080659 4 6 0 -1.206558 -0.743402 0.206359 5 6 0 -1.206559 0.743402 -0.206359 6 6 0 0.112460 1.425799 0.080659 7 1 0 2.210781 1.228719 0.257753 8 1 0 2.210781 -1.228719 -0.257753 9 1 0 0.118635 -2.507805 -0.196744 10 1 0 -2.027364 -1.266590 -0.297210 11 1 0 -1.416220 0.831901 -1.285033 12 1 0 0.118635 2.507805 0.196745 13 1 0 -2.027365 1.266589 0.297210 14 1 0 -1.416220 -0.831901 1.285033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468882 0.000000 3 C 2.445600 1.342009 0.000000 4 C 2.871666 2.484043 1.512566 0.000000 5 C 2.484043 2.871666 2.541858 1.543024 0.000000 6 C 1.342009 2.445600 2.856157 2.541858 1.512566 7 H 1.087743 2.205390 3.400579 3.945898 3.482692 8 H 2.205390 1.087743 2.114983 3.482692 3.945898 9 H 3.442775 2.116082 1.088233 2.243156 3.510923 10 H 3.863791 3.334930 2.156639 1.095915 2.173026 11 H 3.015266 3.313029 2.980703 2.179401 1.102419 12 H 2.116082 3.442775 3.943378 3.510923 2.243156 13 H 3.334930 3.863791 3.459854 2.173026 1.095915 14 H 3.313029 3.015266 2.134173 1.102419 2.179401 6 7 8 9 10 6 C 0.000000 7 H 2.114983 0.000000 8 H 3.400579 2.510926 0.000000 9 H 3.943378 4.306420 2.452928 0.000000 10 H 3.459854 4.949386 4.238498 2.481133 0.000000 11 H 2.134173 3.961413 4.296114 3.833248 2.398532 12 H 1.088233 2.452928 4.306420 5.031022 4.369824 13 H 2.156639 4.238498 4.949386 4.369824 2.601986 14 H 2.980703 4.296114 3.961413 2.712950 1.750984 11 12 13 14 11 H 0.000000 12 H 2.712951 0.000000 13 H 1.750984 2.481134 0.000000 14 H 3.061614 3.833248 2.398532 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 -1.263912 0.728305 -0.094733 2 6 0 -1.263912 -0.728306 0.094734 3 6 0 -0.118415 -1.426716 0.062358 4 6 0 1.200603 -0.740693 -0.215881 5 6 0 1.200603 0.740694 0.215881 6 6 0 -0.118416 1.426716 -0.062358 7 1 0 -2.216737 1.231925 -0.241966 8 1 0 -2.216736 -1.231926 0.241966 9 1 0 -0.124590 -2.510123 0.164551 10 1 0 2.021409 -1.270298 0.280934 11 1 0 1.410265 0.815345 1.295602 12 1 0 -0.124591 2.510123 -0.164551 13 1 0 2.021409 1.270299 -0.280934 14 1 0 1.410265 -0.815344 -1.295602 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0415017 5.0268720 2.6529836 Standard basis: 6-31G(d) (6D, 7F) 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 218.2642032504 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.36D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "H:\Computation TS\Excercie_2\Ex_2_cyclohexadiene_B3LYP_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001360 0.000000 0.000001 Ang= -0.16 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=17066812. 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) = -233.418797758 A.U. after 10 cycles NFock= 10 Conv=0.27D-08 -V/T= 2.0102 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 0.000603687 -0.001282830 -0.000249470 2 6 0.000603652 0.001282789 0.000249467 3 6 -0.000974035 -0.000333443 0.000305104 4 6 0.000492826 0.000204264 -0.000570157 5 6 0.000492794 -0.000204250 0.000570170 6 6 -0.000974096 0.000333451 -0.000305105 7 1 -0.000010305 -0.000048817 0.000120226 8 1 -0.000010339 0.000048836 -0.000120220 9 1 -0.000001112 0.000164146 -0.000300112 10 1 -0.000450661 -0.000178022 -0.000158952 11 1 0.000339667 -0.000339743 -0.000648104 12 1 -0.000001115 -0.000164142 0.000300111 13 1 -0.000450629 0.000178013 0.000158934 14 1 0.000339667 0.000339747 0.000648107 ------------------------------------------------------------------- Cartesian Forces: Max 0.001282830 RMS 0.000482051 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001035090 RMS 0.000248195 Search for a local minimum. Step number 3 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.92D-04 DEPred=-1.33D-04 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 1.81D-01 DXNew= 8.4853D-01 5.4237D-01 Trust test= 1.44D+00 RLast= 1.81D-01 DXMaxT set to 5.42D-01 ITU= 1 1 0 Eigenvalues --- 0.00244 0.01274 0.01475 0.01634 0.01986 Eigenvalues --- 0.02111 0.02345 0.03754 0.03976 0.05427 Eigenvalues --- 0.05909 0.09306 0.09442 0.09774 0.12119 Eigenvalues --- 0.15939 0.15951 0.15998 0.16179 0.20719 Eigenvalues --- 0.21131 0.21999 0.28047 0.31003 0.31664 Eigenvalues --- 0.32383 0.32868 0.32887 0.34538 0.35140 Eigenvalues --- 0.35146 0.35173 0.35209 0.37859 0.53723 Eigenvalues --- 0.55697 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.55794980D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.86108 -0.86108 Iteration 1 RMS(Cart)= 0.03218132 RMS(Int)= 0.00056948 Iteration 2 RMS(Cart)= 0.00064323 RMS(Int)= 0.00018289 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00018289 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77578 -0.00104 -0.00368 -0.00066 -0.00418 2.77161 R2 2.53603 0.00066 0.00186 0.00105 0.00300 2.53903 R3 2.05554 -0.00001 0.00029 -0.00018 0.00011 2.05565 R4 2.53603 0.00066 0.00186 0.00105 0.00300 2.53903 R5 2.05554 -0.00001 0.00029 -0.00018 0.00011 2.05565 R6 2.85834 -0.00040 0.00233 -0.00238 -0.00013 2.85821 R7 2.05646 -0.00013 -0.00064 0.00004 -0.00060 2.05587 R8 2.91589 -0.00050 -0.00480 -0.00042 -0.00540 2.91050 R9 2.07098 0.00050 -0.00130 0.00150 0.00020 2.07118 R10 2.08327 0.00054 -0.00248 0.00297 0.00049 2.08376 R11 2.85834 -0.00040 0.00233 -0.00238 -0.00013 2.85821 R12 2.08327 0.00054 -0.00248 0.00297 0.00049 2.08376 R13 2.07098 0.00050 -0.00130 0.00150 0.00020 2.07118 R14 2.05646 -0.00013 -0.00064 0.00004 -0.00060 2.05587 A1 2.10943 -0.00005 -0.00069 -0.00102 -0.00190 2.10753 A2 2.06756 -0.00001 0.00544 -0.00073 0.00480 2.07236 A3 2.10599 0.00005 -0.00464 0.00162 -0.00293 2.10306 A4 2.10943 -0.00005 -0.00069 -0.00101 -0.00190 2.10753 A5 2.06756 -0.00001 0.00544 -0.00073 0.00480 2.07236 A6 2.10599 0.00005 -0.00464 0.00162 -0.00293 2.10306 A7 2.10918 -0.00003 -0.00338 -0.00352 -0.00730 2.10188 A8 2.10715 -0.00003 -0.00672 0.00362 -0.00290 2.10425 A9 2.06435 0.00007 0.00985 0.00011 0.01015 2.07450 A10 1.96488 0.00004 -0.00604 -0.00401 -0.01081 1.95407 A11 1.92897 0.00000 0.00547 0.00086 0.00657 1.93553 A12 1.89157 0.00003 -0.00060 -0.00022 -0.00069 1.89088 A13 1.91463 -0.00007 -0.00101 0.00308 0.00238 1.91701 A14 1.91672 -0.00017 -0.00127 -0.00167 -0.00285 1.91387 A15 1.84298 0.00017 0.00412 0.00229 0.00631 1.84928 A16 1.96488 0.00004 -0.00604 -0.00401 -0.01081 1.95407 A17 1.91672 -0.00017 -0.00127 -0.00167 -0.00285 1.91387 A18 1.91463 -0.00007 -0.00101 0.00308 0.00238 1.91701 A19 1.89157 0.00003 -0.00060 -0.00022 -0.00069 1.89088 A20 1.92897 0.00000 0.00547 0.00086 0.00657 1.93553 A21 1.84298 0.00017 0.00412 0.00229 0.00631 1.84928 A22 2.10918 -0.00003 -0.00338 -0.00352 -0.00730 2.10188 A23 2.10715 -0.00003 -0.00672 0.00362 -0.00290 2.10425 A24 2.06435 0.00007 0.00985 0.00011 0.01015 2.07450 D1 -0.21254 -0.00007 -0.00211 -0.02015 -0.02217 -0.23471 D2 2.95047 -0.00008 -0.00717 -0.01353 -0.02067 2.92980 D3 2.95047 -0.00008 -0.00717 -0.01353 -0.02067 2.92980 D4 -0.16970 -0.00009 -0.01224 -0.00691 -0.01917 -0.18887 D5 -0.03579 0.00006 -0.00819 0.00725 -0.00092 -0.03671 D6 -3.10005 -0.00002 -0.00453 0.00398 -0.00062 -3.10068 D7 3.08392 0.00007 -0.00285 0.00046 -0.00235 3.08157 D8 0.01965 -0.00002 0.00080 -0.00281 -0.00205 0.01760 D9 -0.03579 0.00006 -0.00819 0.00725 -0.00092 -0.03671 D10 -3.10005 -0.00002 -0.00453 0.00398 -0.00062 -3.10068 D11 3.08392 0.00007 -0.00285 0.00046 -0.00235 3.08157 D12 0.01965 -0.00002 0.00080 -0.00281 -0.00205 0.01760 D13 0.47971 0.00007 0.02728 0.01551 0.04269 0.52240 D14 2.62746 0.00000 0.02571 0.01728 0.04284 2.67030 D15 -1.64393 0.00023 0.03325 0.02036 0.05363 -1.59030 D16 -2.73736 0.00014 0.02306 0.01886 0.04185 -2.69551 D17 -0.58961 0.00008 0.02148 0.02063 0.04200 -0.54761 D18 1.42219 0.00031 0.02902 0.02371 0.05279 1.47498 D19 -0.66987 -0.00012 -0.03471 -0.02683 -0.06149 -0.73137 D20 1.43942 -0.00017 -0.04045 -0.03096 -0.07144 1.36799 D21 -2.82562 -0.00010 -0.03678 -0.02738 -0.06409 -2.88971 D22 -2.82562 -0.00010 -0.03678 -0.02738 -0.06409 -2.88971 D23 -0.71632 -0.00014 -0.04251 -0.03151 -0.07404 -0.79036 D24 1.30182 -0.00007 -0.03884 -0.02793 -0.06669 1.23513 D25 1.43942 -0.00017 -0.04045 -0.03096 -0.07144 1.36799 D26 -2.73447 -0.00021 -0.04618 -0.03509 -0.08138 -2.81585 D27 -0.71632 -0.00014 -0.04251 -0.03151 -0.07404 -0.79036 D28 0.47971 0.00007 0.02728 0.01551 0.04269 0.52240 D29 -2.73736 0.00014 0.02306 0.01886 0.04185 -2.69551 D30 -1.64393 0.00023 0.03325 0.02036 0.05363 -1.59030 D31 1.42219 0.00031 0.02902 0.02371 0.05279 1.47498 D32 2.62746 0.00000 0.02571 0.01728 0.04284 2.67030 D33 -0.58961 0.00008 0.02148 0.02063 0.04200 -0.54761 Item Value Threshold Converged? Maximum Force 0.001035 0.000450 NO RMS Force 0.000248 0.000300 YES Maximum Displacement 0.106362 0.001800 NO RMS Displacement 0.032306 0.001200 NO Predicted change in Energy=-9.341881D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.252152 0.723908 0.117211 2 6 0 1.252152 -0.723907 -0.117210 3 6 0 0.105431 -1.423707 -0.093565 4 6 0 -1.204579 -0.737127 0.222878 5 6 0 -1.204579 0.737127 -0.222877 6 6 0 0.105431 1.423707 0.093565 7 1 0 2.201720 1.225824 0.289591 8 1 0 2.201720 -1.225824 -0.289591 9 1 0 0.113063 -2.502990 -0.230141 10 1 0 -2.045135 -1.265913 -0.240926 11 1 0 -1.372963 0.795616 -1.311053 12 1 0 0.113062 2.502991 0.230142 13 1 0 -2.045135 1.265913 0.240926 14 1 0 -1.372962 -0.795616 1.311053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466670 0.000000 3 C 2.443695 1.343595 0.000000 4 C 2.860300 2.480194 1.512499 0.000000 5 C 2.480194 2.860300 2.530227 1.540169 0.000000 6 C 1.343595 2.443695 2.853556 2.530227 1.512499 7 H 1.087802 2.206495 3.400184 3.931984 3.479127 8 H 2.206495 1.087802 2.114713 3.479127 3.931984 9 H 3.439629 2.115518 1.087918 2.249373 3.497798 10 H 3.867784 3.343827 2.161377 1.096022 2.172333 11 H 2.989366 3.259668 2.931436 2.174993 1.102679 12 H 2.115518 3.439629 3.940025 3.497798 2.249373 13 H 3.343827 3.867784 3.459895 2.172333 1.096022 14 H 3.259668 2.989366 2.133799 1.102678 2.174993 6 7 8 9 10 6 C 0.000000 7 H 2.114713 0.000000 8 H 3.400184 2.519133 0.000000 9 H 3.940025 4.305423 2.448914 0.000000 10 H 3.459895 4.952371 4.247323 2.487628 0.000000 11 H 2.133799 3.940241 4.231780 3.775903 2.418034 12 H 1.087918 2.448914 4.305423 5.027097 4.368565 13 H 2.161377 4.247323 4.952371 4.368565 2.577271 14 H 2.931436 4.231780 3.940240 2.738372 1.755458 11 12 13 14 11 H 0.000000 12 H 2.738372 0.000000 13 H 1.755458 2.487628 0.000000 14 H 3.067158 3.775903 2.418035 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 -1.260575 0.726071 -0.102964 2 6 0 -1.260574 -0.726071 0.102964 3 6 0 -0.113853 -1.425271 0.065572 4 6 0 1.196157 -0.732605 -0.237318 5 6 0 1.196157 0.732605 0.237318 6 6 0 -0.113853 1.425270 -0.065572 7 1 0 -2.210142 1.231277 -0.265449 8 1 0 -2.210142 -1.231278 0.265449 9 1 0 -0.121485 -2.507029 0.180916 10 1 0 2.036713 -1.270403 0.216005 11 1 0 1.364540 0.769702 1.326433 12 1 0 -0.121485 2.507029 -0.180916 13 1 0 2.036713 1.270403 -0.216005 14 1 0 1.364540 -0.769701 -1.326433 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0529607 5.0397436 2.6714224 Standard basis: 6-31G(d) (6D, 7F) 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 218.5271853009 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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:\Computation TS\Excercie_2\Ex_2_cyclohexadiene_B3LYP_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.002207 0.000000 0.000000 Ang= -0.25 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=17066812. 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) = -233.418898212 A.U. after 10 cycles NFock= 10 Conv=0.66D-08 -V/T= 2.0102 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 -0.000203077 0.000508771 -0.000101803 2 6 -0.000203140 -0.000508803 0.000101799 3 6 0.000401693 0.000271950 0.000307236 4 6 0.000406439 -0.000126591 -0.000863985 5 6 0.000406348 0.000126599 0.000863977 6 6 0.000401657 -0.000271941 -0.000307239 7 1 0.000149356 -0.000384021 0.000097653 8 1 0.000149354 0.000384041 -0.000097647 9 1 -0.000470212 0.000027513 -0.000109969 10 1 -0.000154874 -0.000230697 -0.000067067 11 1 -0.000129243 -0.000195816 -0.000526642 12 1 -0.000470199 -0.000027507 0.000109973 13 1 -0.000154841 0.000230688 0.000067065 14 1 -0.000129261 0.000195813 0.000526650 ------------------------------------------------------------------- Cartesian Forces: Max 0.000863985 RMS 0.000337723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000528405 RMS 0.000193061 Search for a local minimum. Step number 4 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 DE= -1.00D-04 DEPred=-9.34D-05 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 2.69D-01 DXNew= 9.1215D-01 8.0798D-01 Trust test= 1.08D+00 RLast= 2.69D-01 DXMaxT set to 8.08D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00238 0.01278 0.01458 0.01631 0.01982 Eigenvalues --- 0.02108 0.02343 0.03811 0.04071 0.05458 Eigenvalues --- 0.05993 0.09110 0.09332 0.09744 0.12027 Eigenvalues --- 0.15949 0.15963 0.15997 0.17854 0.20516 Eigenvalues --- 0.20998 0.21999 0.27897 0.30979 0.31597 Eigenvalues --- 0.32383 0.32887 0.32919 0.35090 0.35140 Eigenvalues --- 0.35173 0.35180 0.35460 0.37412 0.53663 Eigenvalues --- 0.55677 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-5.78346791D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.19805 -0.49684 0.29879 Iteration 1 RMS(Cart)= 0.00252949 RMS(Int)= 0.00004407 Iteration 2 RMS(Cart)= 0.00000620 RMS(Int)= 0.00004366 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004366 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77161 0.00007 0.00045 -0.00012 0.00028 2.77189 R2 2.53903 -0.00007 -0.00005 -0.00014 -0.00022 2.53881 R3 2.05565 -0.00003 -0.00008 0.00001 -0.00007 2.05558 R4 2.53903 -0.00007 -0.00005 -0.00014 -0.00022 2.53881 R5 2.05565 -0.00003 -0.00008 0.00001 -0.00007 2.05558 R6 2.85821 -0.00026 -0.00083 0.00045 -0.00036 2.85785 R7 2.05587 -0.00002 0.00010 -0.00014 -0.00004 2.05583 R8 2.91050 -0.00015 0.00060 -0.00132 -0.00068 2.90982 R9 2.07118 0.00026 0.00049 0.00000 0.00049 2.07167 R10 2.08376 0.00053 0.00096 0.00042 0.00138 2.08514 R11 2.85821 -0.00026 -0.00083 0.00045 -0.00036 2.85785 R12 2.08376 0.00053 0.00096 0.00042 0.00138 2.08514 R13 2.07118 0.00026 0.00049 0.00000 0.00049 2.07167 R14 2.05587 -0.00002 0.00010 -0.00014 -0.00004 2.05583 A1 2.10753 -0.00004 -0.00014 -0.00017 -0.00027 2.10726 A2 2.07236 -0.00039 -0.00094 -0.00133 -0.00228 2.07008 A3 2.10306 0.00043 0.00103 0.00161 0.00262 2.10568 A4 2.10753 -0.00004 -0.00014 -0.00017 -0.00027 2.10726 A5 2.07236 -0.00039 -0.00094 -0.00133 -0.00228 2.07008 A6 2.10306 0.00043 0.00103 0.00161 0.00262 2.10568 A7 2.10188 0.00001 -0.00027 0.00034 0.00016 2.10204 A8 2.10425 0.00045 0.00176 0.00100 0.00271 2.10696 A9 2.07450 -0.00046 -0.00141 -0.00104 -0.00249 2.07201 A10 1.95407 0.00005 -0.00005 -0.00012 0.00002 1.95408 A11 1.93553 -0.00006 -0.00060 0.00046 -0.00020 1.93533 A12 1.89088 0.00009 0.00007 0.00109 0.00113 1.89201 A13 1.91701 0.00008 0.00082 0.00045 0.00120 1.91821 A14 1.91387 -0.00018 -0.00012 -0.00206 -0.00221 1.91167 A15 1.84928 0.00002 -0.00018 0.00016 0.00001 1.84929 A16 1.95407 0.00005 -0.00005 -0.00012 0.00002 1.95408 A17 1.91387 -0.00018 -0.00012 -0.00206 -0.00221 1.91167 A18 1.91701 0.00008 0.00082 0.00045 0.00120 1.91821 A19 1.89088 0.00009 0.00007 0.00109 0.00113 1.89201 A20 1.93553 -0.00006 -0.00060 0.00046 -0.00020 1.93533 A21 1.84928 0.00002 -0.00018 0.00016 0.00001 1.84929 A22 2.10188 0.00001 -0.00027 0.00034 0.00016 2.10204 A23 2.10425 0.00045 0.00176 0.00100 0.00271 2.10696 A24 2.07450 -0.00046 -0.00141 -0.00104 -0.00249 2.07201 D1 -0.23471 -0.00002 -0.00366 0.00211 -0.00157 -0.23628 D2 2.92980 -0.00006 -0.00160 -0.00338 -0.00499 2.92481 D3 2.92980 -0.00006 -0.00160 -0.00338 -0.00499 2.92481 D4 -0.18887 -0.00010 0.00045 -0.00887 -0.00841 -0.19728 D5 -0.03671 0.00003 0.00266 -0.00150 0.00115 -0.03556 D6 -3.10068 -0.00001 0.00145 -0.00617 -0.00471 -3.10539 D7 3.08157 0.00007 0.00052 0.00405 0.00457 3.08614 D8 0.01760 0.00002 -0.00069 -0.00062 -0.00129 0.01631 D9 -0.03671 0.00003 0.00266 -0.00150 0.00115 -0.03556 D10 -3.10068 -0.00001 0.00145 -0.00617 -0.00471 -3.10539 D11 3.08157 0.00007 0.00052 0.00405 0.00457 3.08614 D12 0.01760 0.00002 -0.00069 -0.00062 -0.00129 0.01631 D13 0.52240 -0.00006 -0.00101 0.00069 -0.00031 0.52209 D14 2.67030 0.00004 -0.00044 0.00152 0.00112 2.67142 D15 -1.59030 0.00008 -0.00092 0.00261 0.00168 -1.58862 D16 -2.69551 0.00003 0.00029 0.00537 0.00566 -2.68985 D17 -0.54761 0.00013 0.00086 0.00620 0.00709 -0.54052 D18 1.47498 0.00017 0.00038 0.00728 0.00765 1.48263 D19 -0.73137 0.00003 -0.00013 0.00004 -0.00011 -0.73148 D20 1.36799 0.00005 -0.00011 -0.00006 -0.00017 1.36782 D21 -2.88971 0.00002 0.00007 -0.00079 -0.00074 -2.89046 D22 -2.88971 0.00002 0.00007 -0.00079 -0.00074 -2.89046 D23 -0.79036 0.00004 0.00009 -0.00089 -0.00080 -0.79116 D24 1.23513 0.00000 0.00027 -0.00163 -0.00138 1.23375 D25 1.36799 0.00005 -0.00011 -0.00006 -0.00017 1.36782 D26 -2.81585 0.00007 -0.00009 -0.00016 -0.00023 -2.81607 D27 -0.79036 0.00004 0.00009 -0.00089 -0.00080 -0.79116 D28 0.52240 -0.00006 -0.00101 0.00069 -0.00031 0.52209 D29 -2.69551 0.00003 0.00029 0.00537 0.00566 -2.68985 D30 -1.59030 0.00008 -0.00092 0.00261 0.00168 -1.58862 D31 1.47498 0.00017 0.00038 0.00728 0.00765 1.48263 D32 2.67030 0.00004 -0.00044 0.00152 0.00112 2.67142 D33 -0.54761 0.00013 0.00086 0.00620 0.00709 -0.54052 Item Value Threshold Converged? Maximum Force 0.000528 0.000450 NO RMS Force 0.000193 0.000300 YES Maximum Displacement 0.007144 0.001800 NO RMS Displacement 0.002532 0.001200 NO Predicted change in Energy=-7.266205D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.252514 0.724006 0.117074 2 6 0 1.252515 -0.724005 -0.117073 3 6 0 0.105812 -1.423574 -0.092323 4 6 0 -1.203995 -0.736748 0.223507 5 6 0 -1.203995 0.736748 -0.223506 6 6 0 0.105812 1.423574 0.092323 7 1 0 2.202847 1.223137 0.293052 8 1 0 2.202847 -1.223137 -0.293051 9 1 0 0.109811 -2.502368 -0.232714 10 1 0 -2.044793 -1.267032 -0.238755 11 1 0 -1.372506 0.791835 -1.312581 12 1 0 0.109810 2.502368 0.232715 13 1 0 -2.044794 1.267032 0.238755 14 1 0 -1.372506 -0.791836 1.312581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466820 0.000000 3 C 2.443537 1.343479 0.000000 4 C 2.859994 2.480039 1.512307 0.000000 5 C 2.480039 2.859994 2.529782 1.539809 0.000000 6 C 1.343479 2.443537 2.853129 2.529782 1.512307 7 H 1.087765 2.205153 3.398698 3.930974 3.479939 8 H 2.205153 1.087765 2.116134 3.479939 3.930974 9 H 3.440583 2.117007 1.087898 2.247584 3.495432 10 H 3.868214 3.343938 2.161262 1.096280 2.173087 11 H 2.989857 3.258488 2.929589 2.173598 1.103410 12 H 2.117007 3.440583 3.939377 3.495432 2.247584 13 H 3.343938 3.868214 3.460358 2.173087 1.096280 14 H 3.258488 2.989857 2.135011 1.103410 2.173598 6 7 8 9 10 6 C 0.000000 7 H 2.116134 0.000000 8 H 3.398698 2.515507 0.000000 9 H 3.939377 4.305418 2.453747 0.000000 10 H 3.460358 4.952394 4.248214 2.483628 0.000000 11 H 2.135011 3.942997 4.228795 3.770298 2.417438 12 H 1.087898 2.453747 4.305418 5.026332 4.367262 13 H 2.161262 4.248214 4.952394 4.367262 2.578661 14 H 2.929589 4.228795 3.942997 2.740643 1.756254 11 12 13 14 11 H 0.000000 12 H 2.740643 0.000000 13 H 1.756254 2.483628 0.000000 14 H 3.065859 3.770298 2.417438 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 -1.260635 0.726158 -0.102880 2 6 0 -1.260635 -0.726158 0.102880 3 6 0 -0.113932 -1.425108 0.064442 4 6 0 1.195874 -0.732233 -0.237884 5 6 0 1.195874 0.732232 0.237884 6 6 0 -0.113932 1.425108 -0.064442 7 1 0 -2.210968 1.228639 -0.269055 8 1 0 -2.210968 -1.228639 0.269055 9 1 0 -0.117931 -2.506444 0.183692 10 1 0 2.036673 -1.271462 0.213910 11 1 0 1.364385 0.765993 1.327828 12 1 0 -0.117931 2.506444 -0.183692 13 1 0 2.036673 1.271462 -0.213910 14 1 0 1.364385 -0.765993 -1.327828 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0545837 5.0394366 2.6721864 Standard basis: 6-31G(d) (6D, 7F) 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 218.5388471222 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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:\Computation TS\Excercie_2\Ex_2_cyclohexadiene_B3LYP_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000157 0.000000 0.000000 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=17066812. 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) = -233.418910068 A.U. after 8 cycles NFock= 8 Conv=0.59D-08 -V/T= 2.0102 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 -0.000162113 0.000292106 0.000133422 2 6 -0.000162127 -0.000292115 -0.000133422 3 6 0.000187248 0.000106310 0.000034222 4 6 0.000106938 0.000006386 -0.000039400 5 6 0.000106913 -0.000006384 0.000039394 6 6 0.000187239 -0.000106305 -0.000034215 7 1 0.000052001 -0.000111565 0.000010301 8 1 0.000051999 0.000111572 -0.000010302 9 1 -0.000149404 0.000002840 0.000011572 10 1 -0.000018824 -0.000078170 -0.000017743 11 1 -0.000015828 0.000015491 -0.000134749 12 1 -0.000149399 -0.000002839 -0.000011571 13 1 -0.000018813 0.000078167 0.000017741 14 1 -0.000015831 -0.000015492 0.000134750 ------------------------------------------------------------------- Cartesian Forces: Max 0.000292115 RMS 0.000109787 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000151797 RMS 0.000064549 Search for a local minimum. Step number 5 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 DE= -1.19D-05 DEPred=-7.27D-06 R= 1.63D+00 TightC=F SS= 1.41D+00 RLast= 2.41D-02 DXNew= 1.3589D+00 7.2342D-02 Trust test= 1.63D+00 RLast= 2.41D-02 DXMaxT set to 8.08D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00226 0.01277 0.01330 0.01633 0.01979 Eigenvalues --- 0.02213 0.02345 0.03810 0.04209 0.05462 Eigenvalues --- 0.06008 0.09207 0.09330 0.09678 0.12030 Eigenvalues --- 0.12777 0.15956 0.15980 0.15998 0.20519 Eigenvalues --- 0.20952 0.21999 0.28076 0.30979 0.31629 Eigenvalues --- 0.32383 0.32408 0.32887 0.33338 0.35140 Eigenvalues --- 0.35141 0.35173 0.35211 0.37293 0.53662 Eigenvalues --- 0.56026 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-8.35188946D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13132 0.02539 -0.33721 0.18050 Iteration 1 RMS(Cart)= 0.00228006 RMS(Int)= 0.00002078 Iteration 2 RMS(Cart)= 0.00000304 RMS(Int)= 0.00002064 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77189 0.00014 0.00015 0.00036 0.00049 2.77238 R2 2.53881 -0.00012 0.00005 -0.00028 -0.00024 2.53857 R3 2.05558 0.00000 -0.00005 0.00004 -0.00001 2.05557 R4 2.53881 -0.00012 0.00005 -0.00028 -0.00024 2.53857 R5 2.05558 0.00000 -0.00005 0.00004 -0.00001 2.05557 R6 2.85785 -0.00009 -0.00056 0.00030 -0.00024 2.85760 R7 2.05583 0.00000 0.00004 -0.00007 -0.00003 2.05579 R8 2.90982 0.00005 0.00007 -0.00020 -0.00011 2.90971 R9 2.07167 0.00006 0.00037 -0.00019 0.00018 2.07185 R10 2.08514 0.00014 0.00078 -0.00023 0.00055 2.08569 R11 2.85785 -0.00009 -0.00056 0.00030 -0.00024 2.85760 R12 2.08514 0.00014 0.00078 -0.00023 0.00055 2.08569 R13 2.07167 0.00006 0.00037 -0.00019 0.00018 2.07185 R14 2.05583 0.00000 0.00004 -0.00007 -0.00003 2.05579 A1 2.10726 -0.00001 -0.00019 -0.00014 -0.00032 2.10694 A2 2.07008 -0.00012 -0.00069 -0.00027 -0.00096 2.06913 A3 2.10568 0.00013 0.00086 0.00041 0.00127 2.10694 A4 2.10726 -0.00001 -0.00019 -0.00014 -0.00032 2.10694 A5 2.07008 -0.00012 -0.00069 -0.00027 -0.00096 2.06913 A6 2.10568 0.00013 0.00086 0.00041 0.00127 2.10694 A7 2.10204 0.00000 -0.00041 0.00000 -0.00037 2.10167 A8 2.10696 0.00015 0.00131 0.00015 0.00144 2.10840 A9 2.07201 -0.00015 -0.00080 -0.00015 -0.00098 2.07103 A10 1.95408 -0.00001 -0.00043 -0.00037 -0.00070 1.95338 A11 1.93533 -0.00005 -0.00014 -0.00022 -0.00039 1.93494 A12 1.89201 0.00001 0.00017 0.00029 0.00045 1.89246 A13 1.91821 0.00003 0.00074 -0.00018 0.00053 1.91875 A14 1.91167 0.00002 -0.00047 0.00053 0.00004 1.91171 A15 1.84929 -0.00001 0.00013 -0.00001 0.00012 1.84942 A16 1.95408 -0.00001 -0.00043 -0.00037 -0.00070 1.95338 A17 1.91167 0.00002 -0.00047 0.00053 0.00004 1.91171 A18 1.91821 0.00003 0.00074 -0.00018 0.00053 1.91875 A19 1.89201 0.00001 0.00017 0.00029 0.00045 1.89246 A20 1.93533 -0.00005 -0.00014 -0.00022 -0.00039 1.93494 A21 1.84929 -0.00001 0.00013 -0.00001 0.00012 1.84942 A22 2.10204 0.00000 -0.00041 0.00000 -0.00037 2.10167 A23 2.10696 0.00015 0.00131 0.00015 0.00144 2.10840 A24 2.07201 -0.00015 -0.00080 -0.00015 -0.00098 2.07103 D1 -0.23628 -0.00007 -0.00324 -0.00063 -0.00388 -0.24016 D2 2.92481 -0.00004 -0.00239 -0.00085 -0.00325 2.92157 D3 2.92481 -0.00004 -0.00239 -0.00085 -0.00325 2.92157 D4 -0.19728 -0.00001 -0.00154 -0.00108 -0.00262 -0.19990 D5 -0.03556 0.00003 0.00172 0.00005 0.00176 -0.03379 D6 -3.10539 0.00003 0.00023 -0.00001 0.00022 -3.10517 D7 3.08614 0.00000 0.00083 0.00027 0.00110 3.08723 D8 0.01631 0.00000 -0.00066 0.00021 -0.00045 0.01586 D9 -0.03556 0.00003 0.00172 0.00005 0.00176 -0.03379 D10 -3.10539 0.00003 0.00023 -0.00001 0.00022 -3.10517 D11 3.08614 0.00000 0.00083 0.00027 0.00110 3.08723 D12 0.01631 0.00000 -0.00066 0.00021 -0.00045 0.01586 D13 0.52209 0.00001 0.00093 0.00101 0.00195 0.52404 D14 2.67142 0.00002 0.00147 0.00036 0.00185 2.67327 D15 -1.58862 -0.00001 0.00166 0.00039 0.00204 -1.58658 D16 -2.68985 0.00002 0.00247 0.00109 0.00356 -2.68629 D17 -0.54052 0.00003 0.00301 0.00043 0.00346 -0.53706 D18 1.48263 0.00000 0.00319 0.00046 0.00365 1.48628 D19 -0.73148 -0.00005 -0.00238 -0.00140 -0.00378 -0.73526 D20 1.36782 -0.00003 -0.00274 -0.00091 -0.00365 1.36417 D21 -2.89046 -0.00001 -0.00243 -0.00073 -0.00317 -2.89363 D22 -2.89046 -0.00001 -0.00243 -0.00073 -0.00317 -2.89363 D23 -0.79116 0.00001 -0.00280 -0.00024 -0.00304 -0.79420 D24 1.23375 0.00003 -0.00249 -0.00006 -0.00256 1.23119 D25 1.36782 -0.00003 -0.00274 -0.00091 -0.00365 1.36417 D26 -2.81607 -0.00001 -0.00310 -0.00043 -0.00352 -2.81959 D27 -0.79116 0.00001 -0.00280 -0.00024 -0.00304 -0.79420 D28 0.52209 0.00001 0.00093 0.00101 0.00195 0.52404 D29 -2.68985 0.00002 0.00247 0.00109 0.00356 -2.68629 D30 -1.58862 -0.00001 0.00166 0.00039 0.00204 -1.58658 D31 1.48263 0.00000 0.00319 0.00046 0.00365 1.48628 D32 2.67142 0.00002 0.00147 0.00036 0.00185 2.67327 D33 -0.54052 0.00003 0.00301 0.00043 0.00346 -0.53706 Item Value Threshold Converged? Maximum Force 0.000152 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.006603 0.001800 NO RMS Displacement 0.002281 0.001200 NO Predicted change in Energy=-1.746493D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.252160 0.723927 0.118372 2 6 0 1.252160 -0.723927 -0.118372 3 6 0 0.105611 -1.423470 -0.092579 4 6 0 -1.203503 -0.736324 0.224802 5 6 0 -1.203504 0.736324 -0.224802 6 6 0 0.105611 1.423470 0.092579 7 1 0 2.202858 1.221634 0.296360 8 1 0 2.202858 -1.221634 -0.296359 9 1 0 0.107789 -2.502053 -0.234477 10 1 0 -2.044974 -1.267647 -0.235261 11 1 0 -1.370251 0.789457 -1.314539 12 1 0 0.107789 2.502053 0.234478 13 1 0 -2.044974 1.267647 0.235261 14 1 0 -1.370251 -0.789458 1.314540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467082 0.000000 3 C 2.443437 1.343354 0.000000 4 C 2.859011 2.479557 1.512178 0.000000 5 C 2.479557 2.859011 2.529026 1.539751 0.000000 6 C 1.343354 2.443437 2.852954 2.529026 1.512178 7 H 1.087759 2.204776 3.397984 3.929634 3.480005 8 H 2.204776 1.087759 2.116769 3.480005 3.929634 9 H 3.441081 2.117734 1.087880 2.246826 3.493804 10 H 3.868141 3.343708 2.160939 1.096373 2.173495 11 H 2.989075 3.255486 2.927184 2.173795 1.103701 12 H 2.117734 3.441081 3.939125 3.493804 2.246826 13 H 3.343708 3.868141 3.460434 2.173495 1.096373 14 H 3.255486 2.989075 2.135445 1.103701 2.173795 6 7 8 9 10 6 C 0.000000 7 H 2.116769 0.000000 8 H 3.397984 2.514135 0.000000 9 H 3.939125 4.305456 2.456139 0.000000 10 H 3.460434 4.952092 4.248521 2.481562 0.000000 11 H 2.135445 3.943207 4.224724 3.766322 2.419044 12 H 1.087880 2.456139 4.305456 5.026033 4.366427 13 H 2.160939 4.248521 4.952092 4.366427 2.578586 14 H 2.927184 4.224724 3.943207 2.741722 1.756644 11 12 13 14 11 H 0.000000 12 H 2.741722 0.000000 13 H 1.756644 2.481562 0.000000 14 H 3.066762 3.766322 2.419044 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 -1.260295 0.726138 -0.103950 2 6 0 -1.260295 -0.726138 0.103950 3 6 0 -0.113746 -1.425029 0.064249 4 6 0 1.195368 -0.731707 -0.239402 5 6 0 1.195368 0.731707 0.239402 6 6 0 -0.113746 1.425029 -0.064249 7 1 0 -2.210993 1.227287 -0.272004 8 1 0 -2.210993 -1.227287 0.272004 9 1 0 -0.115924 -2.506222 0.184667 10 1 0 2.036839 -1.272076 0.210002 11 1 0 1.362116 0.763156 1.329981 12 1 0 -0.115924 2.506222 -0.184667 13 1 0 2.036839 1.272075 -0.210002 14 1 0 1.362116 -0.763156 -1.329981 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0548290 5.0408546 2.6736216 Standard basis: 6-31G(d) (6D, 7F) 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 218.5574048399 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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:\Computation TS\Excercie_2\Ex_2_cyclohexadiene_B3LYP_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000136 0.000000 0.000000 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=17066812. 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) = -233.418911805 A.U. after 8 cycles NFock= 8 Conv=0.41D-08 -V/T= 2.0102 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 -0.000030210 0.000092450 0.000010241 2 6 -0.000030207 -0.000092449 -0.000010241 3 6 0.000053775 -0.000003575 -0.000024053 4 6 -0.000044927 0.000043885 0.000054134 5 6 -0.000044926 -0.000043886 -0.000054134 6 6 0.000053778 0.000003576 0.000024054 7 1 0.000004132 -0.000007395 0.000001973 8 1 0.000004132 0.000007395 -0.000001973 9 1 -0.000000075 -0.000007517 0.000005780 10 1 0.000006947 -0.000006444 0.000006045 11 1 0.000010354 -0.000001103 0.000034170 12 1 -0.000000074 0.000007516 -0.000005780 13 1 0.000006946 0.000006444 -0.000006045 14 1 0.000010355 0.000001104 -0.000034170 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092450 RMS 0.000031990 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000071153 RMS 0.000014083 Search for a local minimum. Step number 6 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -1.74D-06 DEPred=-1.75D-06 R= 9.94D-01 TightC=F SS= 1.41D+00 RLast= 1.63D-02 DXNew= 1.3589D+00 4.8765D-02 Trust test= 9.94D-01 RLast= 1.63D-02 DXMaxT set to 8.08D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00232 0.01278 0.01335 0.01634 0.01974 Eigenvalues --- 0.02228 0.02345 0.03814 0.04229 0.05462 Eigenvalues --- 0.05999 0.09006 0.09324 0.09582 0.12025 Eigenvalues --- 0.12298 0.15958 0.15988 0.15998 0.20509 Eigenvalues --- 0.20939 0.21999 0.28058 0.30976 0.31661 Eigenvalues --- 0.32383 0.32887 0.32980 0.33231 0.35139 Eigenvalues --- 0.35140 0.35173 0.35212 0.38158 0.53657 Eigenvalues --- 0.55716 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-2.70765967D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.25453 -0.28579 0.01599 0.05107 -0.03581 Iteration 1 RMS(Cart)= 0.00078997 RMS(Int)= 0.00000667 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000667 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77238 0.00007 0.00003 0.00019 0.00022 2.77261 R2 2.53857 -0.00003 -0.00002 -0.00001 -0.00003 2.53854 R3 2.05557 0.00000 0.00001 -0.00001 0.00000 2.05557 R4 2.53857 -0.00003 -0.00002 -0.00001 -0.00003 2.53854 R5 2.05557 0.00000 0.00001 -0.00001 0.00000 2.05557 R6 2.85760 0.00004 0.00005 0.00010 0.00014 2.85774 R7 2.05579 0.00001 -0.00003 0.00004 0.00001 2.05581 R8 2.90971 -0.00001 -0.00012 -0.00003 -0.00016 2.90955 R9 2.07185 0.00000 -0.00003 0.00002 0.00000 2.07184 R10 2.08569 -0.00004 -0.00001 -0.00008 -0.00010 2.08559 R11 2.85760 0.00004 0.00005 0.00010 0.00014 2.85774 R12 2.08569 -0.00004 -0.00001 -0.00008 -0.00010 2.08559 R13 2.07185 0.00000 -0.00003 0.00002 0.00000 2.07184 R14 2.05579 0.00001 -0.00003 0.00004 0.00001 2.05581 A1 2.10694 0.00000 -0.00007 0.00002 -0.00006 2.10687 A2 2.06913 -0.00001 -0.00002 -0.00005 -0.00006 2.06906 A3 2.10694 0.00001 0.00009 0.00003 0.00012 2.10707 A4 2.10694 0.00000 -0.00007 0.00002 -0.00006 2.10687 A5 2.06913 -0.00001 -0.00002 -0.00005 -0.00006 2.06906 A6 2.10694 0.00001 0.00009 0.00003 0.00012 2.10707 A7 2.10167 -0.00001 -0.00013 -0.00006 -0.00021 2.10146 A8 2.10840 0.00000 0.00005 0.00004 0.00009 2.10850 A9 2.07103 0.00000 0.00008 0.00002 0.00011 2.07114 A10 1.95338 0.00000 -0.00027 0.00002 -0.00027 1.95311 A11 1.93494 -0.00001 0.00003 -0.00004 0.00001 1.93495 A12 1.89246 0.00000 0.00006 -0.00003 0.00004 1.89250 A13 1.91875 0.00001 0.00002 0.00013 0.00016 1.91890 A14 1.91171 0.00000 0.00007 -0.00009 -0.00002 1.91169 A15 1.84942 0.00000 0.00011 0.00000 0.00010 1.84952 A16 1.95338 0.00000 -0.00027 0.00002 -0.00027 1.95311 A17 1.91171 0.00000 0.00007 -0.00009 -0.00002 1.91169 A18 1.91875 0.00001 0.00002 0.00013 0.00016 1.91890 A19 1.89246 0.00000 0.00006 -0.00003 0.00004 1.89250 A20 1.93494 -0.00001 0.00003 -0.00004 0.00001 1.93495 A21 1.84942 0.00000 0.00011 0.00000 0.00010 1.84952 A22 2.10167 -0.00001 -0.00013 -0.00006 -0.00021 2.10146 A23 2.10840 0.00000 0.00005 0.00004 0.00009 2.10850 A24 2.07103 0.00000 0.00008 0.00002 0.00011 2.07114 D1 -0.24016 0.00000 -0.00069 0.00005 -0.00064 -0.24079 D2 2.92157 0.00000 -0.00065 -0.00001 -0.00066 2.92090 D3 2.92157 0.00000 -0.00065 -0.00001 -0.00066 2.92090 D4 -0.19990 0.00000 -0.00062 -0.00006 -0.00069 -0.20058 D5 -0.03379 0.00000 0.00009 -0.00005 0.00004 -0.03376 D6 -3.10517 0.00001 0.00002 0.00010 0.00012 -3.10504 D7 3.08723 0.00000 0.00005 0.00000 0.00006 3.08729 D8 0.01586 0.00000 -0.00001 0.00015 0.00015 0.01601 D9 -0.03379 0.00000 0.00009 -0.00005 0.00004 -0.03376 D10 -3.10517 0.00001 0.00002 0.00010 0.00012 -3.10504 D11 3.08723 0.00000 0.00005 0.00000 0.00006 3.08729 D12 0.01586 0.00000 -0.00001 0.00015 0.00015 0.01601 D13 0.52404 0.00001 0.00099 0.00007 0.00106 0.52510 D14 2.67327 0.00001 0.00085 0.00023 0.00108 2.67434 D15 -1.58658 0.00000 0.00103 0.00020 0.00123 -1.58535 D16 -2.68629 0.00000 0.00105 -0.00007 0.00098 -2.68531 D17 -0.53706 0.00000 0.00091 0.00008 0.00099 -0.53607 D18 1.48628 0.00000 0.00109 0.00005 0.00115 1.48742 D19 -0.73526 -0.00001 -0.00146 -0.00011 -0.00157 -0.73683 D20 1.36417 -0.00001 -0.00152 -0.00019 -0.00171 1.36246 D21 -2.89363 0.00000 -0.00134 -0.00017 -0.00150 -2.89513 D22 -2.89363 0.00000 -0.00134 -0.00017 -0.00150 -2.89513 D23 -0.79420 0.00000 -0.00139 -0.00025 -0.00164 -0.79584 D24 1.23119 0.00000 -0.00121 -0.00023 -0.00143 1.22976 D25 1.36417 -0.00001 -0.00152 -0.00019 -0.00171 1.36246 D26 -2.81959 0.00000 -0.00157 -0.00028 -0.00185 -2.82144 D27 -0.79420 0.00000 -0.00139 -0.00025 -0.00164 -0.79584 D28 0.52404 0.00001 0.00099 0.00007 0.00106 0.52510 D29 -2.68629 0.00000 0.00105 -0.00007 0.00098 -2.68531 D30 -1.58658 0.00000 0.00103 0.00020 0.00123 -1.58535 D31 1.48628 0.00000 0.00109 0.00005 0.00115 1.48742 D32 2.67327 0.00001 0.00085 0.00023 0.00108 2.67434 D33 -0.53706 0.00000 0.00091 0.00008 0.00099 -0.53607 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.002646 0.001800 NO RMS Displacement 0.000790 0.001200 YES Predicted change in Energy=-5.262313D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.252005 0.723927 0.118736 2 6 0 1.252005 -0.723927 -0.118736 3 6 0 0.105474 -1.423465 -0.092909 4 6 0 -1.203454 -0.736149 0.225227 5 6 0 -1.203454 0.736149 -0.225227 6 6 0 0.105473 1.423466 0.092910 7 1 0 2.202705 1.221435 0.297282 8 1 0 2.202705 -1.221434 -0.297282 9 1 0 0.107508 -2.502004 -0.235205 10 1 0 -2.045300 -1.267715 -0.233860 11 1 0 -1.369248 0.788565 -1.315092 12 1 0 0.107507 2.502005 0.235206 13 1 0 -2.045300 1.267715 0.233860 14 1 0 -1.369248 -0.788566 1.315092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467200 0.000000 3 C 2.443486 1.343337 0.000000 4 C 2.858748 2.479463 1.512252 0.000000 5 C 2.479463 2.858748 2.528781 1.539666 0.000000 6 C 1.343337 2.443486 2.852989 2.528781 1.512252 7 H 1.087760 2.204843 3.397959 3.929280 3.480005 8 H 2.204843 1.087760 2.116829 3.480005 3.929280 9 H 3.441189 2.117782 1.087887 2.246968 3.493474 10 H 3.868228 3.343827 2.161008 1.096371 2.173534 11 H 2.988479 3.254208 2.926024 2.173666 1.103649 12 H 2.117782 3.441189 3.939160 3.493474 2.246968 13 H 3.343827 3.868228 3.460500 2.173534 1.096371 14 H 3.254208 2.988479 2.135502 1.103649 2.173666 6 7 8 9 10 6 C 0.000000 7 H 2.116829 0.000000 8 H 3.397959 2.514183 0.000000 9 H 3.939160 4.305507 2.456331 0.000000 10 H 3.460500 4.952123 4.248731 2.481543 0.000000 11 H 2.135502 3.942838 4.223136 3.764945 2.419586 12 H 1.087887 2.456331 4.305507 5.026071 4.366393 13 H 2.161008 4.248731 4.952123 4.366393 2.578210 14 H 2.926024 4.223136 3.942838 2.742281 1.756669 11 12 13 14 11 H 0.000000 12 H 2.742281 0.000000 13 H 1.756669 2.481543 0.000000 14 H 3.066792 3.764945 2.419586 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 -1.260195 0.726164 -0.104182 2 6 0 -1.260195 -0.726164 0.104182 3 6 0 -0.113664 -1.425043 0.064321 4 6 0 1.195264 -0.731480 -0.239957 5 6 0 1.195264 0.731480 0.239957 6 6 0 -0.113664 1.425043 -0.064321 7 1 0 -2.210895 1.227155 -0.272707 8 1 0 -2.210895 -1.227155 0.272707 9 1 0 -0.115698 -2.506221 0.184941 10 1 0 2.037110 -1.272153 0.208369 11 1 0 1.361057 0.762012 1.330654 12 1 0 -0.115698 2.506221 -0.184941 13 1 0 2.037110 1.272153 -0.208369 14 1 0 1.361057 -0.762012 -1.330654 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547729 5.0411574 2.6740015 Standard basis: 6-31G(d) (6D, 7F) 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 218.5609761194 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.42D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "H:\Computation TS\Excercie_2\Ex_2_cyclohexadiene_B3LYP_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000060 0.000000 0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=17066812. 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) = -233.418911872 A.U. after 7 cycles NFock= 7 Conv=0.27D-08 -V/T= 2.0102 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 -0.000007927 0.000016863 0.000001048 2 6 -0.000007926 -0.000016863 -0.000001048 3 6 0.000016949 -0.000000046 0.000000858 4 6 -0.000018623 0.000010482 0.000007263 5 6 -0.000018622 -0.000010482 -0.000007263 6 6 0.000016949 0.000000046 -0.000000857 7 1 0.000001289 -0.000002012 -0.000001852 8 1 0.000001289 0.000002012 0.000001852 9 1 0.000001312 0.000000255 0.000003140 10 1 0.000005645 0.000000647 0.000001015 11 1 0.000001355 0.000002049 0.000004301 12 1 0.000001312 -0.000000256 -0.000003140 13 1 0.000005644 -0.000000647 -0.000001015 14 1 0.000001355 -0.000002049 -0.000004301 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018623 RMS 0.000007636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012565 RMS 0.000003275 Search for a local minimum. Step number 7 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 DE= -6.71D-08 DEPred=-5.26D-08 R= 1.27D+00 Trust test= 1.27D+00 RLast= 6.33D-03 DXMaxT set to 8.08D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00264 0.01278 0.01332 0.01634 0.01962 Eigenvalues --- 0.02258 0.02346 0.03815 0.04207 0.05462 Eigenvalues --- 0.06014 0.08891 0.09322 0.09413 0.12022 Eigenvalues --- 0.12101 0.15944 0.15958 0.15998 0.20503 Eigenvalues --- 0.20973 0.21999 0.28051 0.30976 0.31409 Eigenvalues --- 0.32343 0.32383 0.32887 0.33376 0.35050 Eigenvalues --- 0.35140 0.35163 0.35173 0.35470 0.53656 Eigenvalues --- 0.54577 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.07273 -0.08548 0.00920 -0.00376 0.00731 Iteration 1 RMS(Cart)= 0.00021693 RMS(Int)= 0.00000116 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000116 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77261 0.00001 0.00004 -0.00001 0.00003 2.77264 R2 2.53854 -0.00001 -0.00002 -0.00001 -0.00003 2.53851 R3 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R4 2.53854 -0.00001 -0.00002 -0.00001 -0.00003 2.53851 R5 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R6 2.85774 0.00001 0.00002 0.00003 0.00004 2.85778 R7 2.05581 0.00000 0.00001 -0.00001 0.00000 2.05581 R8 2.90955 0.00000 0.00003 -0.00001 0.00002 2.90957 R9 2.07184 0.00000 -0.00001 0.00000 -0.00001 2.07183 R10 2.08559 -0.00001 -0.00002 0.00000 -0.00002 2.08557 R11 2.85774 0.00001 0.00002 0.00003 0.00004 2.85778 R12 2.08559 -0.00001 -0.00002 0.00000 -0.00002 2.08557 R13 2.07184 0.00000 -0.00001 0.00000 -0.00001 2.07183 R14 2.05581 0.00000 0.00001 -0.00001 0.00000 2.05581 A1 2.10687 0.00000 0.00001 0.00000 0.00001 2.10689 A2 2.06906 0.00000 -0.00002 -0.00001 -0.00003 2.06903 A3 2.10707 0.00000 0.00000 0.00002 0.00002 2.10709 A4 2.10687 0.00000 0.00001 0.00000 0.00001 2.10689 A5 2.06906 0.00000 -0.00002 -0.00001 -0.00003 2.06903 A6 2.10707 0.00000 0.00000 0.00002 0.00002 2.10709 A7 2.10146 0.00000 0.00004 0.00001 0.00005 2.10152 A8 2.10850 0.00000 0.00000 -0.00001 -0.00002 2.10848 A9 2.07114 0.00000 -0.00005 0.00001 -0.00004 2.07110 A10 1.95311 0.00000 0.00007 0.00000 0.00007 1.95318 A11 1.93495 0.00000 -0.00004 -0.00001 -0.00006 1.93489 A12 1.89250 0.00000 0.00000 -0.00003 -0.00003 1.89247 A13 1.91890 0.00000 -0.00002 0.00000 -0.00001 1.91889 A14 1.91169 0.00000 0.00003 0.00002 0.00005 1.91174 A15 1.84952 0.00000 -0.00004 0.00002 -0.00002 1.84950 A16 1.95311 0.00000 0.00007 0.00000 0.00007 1.95318 A17 1.91169 0.00000 0.00003 0.00002 0.00005 1.91174 A18 1.91890 0.00000 -0.00002 0.00000 -0.00001 1.91889 A19 1.89250 0.00000 0.00000 -0.00003 -0.00003 1.89247 A20 1.93495 0.00000 -0.00004 -0.00001 -0.00006 1.93489 A21 1.84952 0.00000 -0.00004 0.00002 -0.00002 1.84950 A22 2.10146 0.00000 0.00004 0.00001 0.00005 2.10152 A23 2.10850 0.00000 0.00000 -0.00001 -0.00002 2.10848 A24 2.07114 0.00000 -0.00005 0.00001 -0.00004 2.07110 D1 -0.24079 0.00000 0.00017 -0.00002 0.00015 -0.24064 D2 2.92090 0.00000 0.00016 -0.00001 0.00015 2.92105 D3 2.92090 0.00000 0.00016 -0.00001 0.00015 2.92105 D4 -0.20058 0.00000 0.00015 -0.00001 0.00014 -0.20044 D5 -0.03376 0.00000 -0.00002 0.00002 0.00000 -0.03376 D6 -3.10504 0.00000 0.00003 -0.00003 0.00000 -3.10504 D7 3.08729 0.00000 -0.00001 0.00001 0.00001 3.08730 D8 0.01601 0.00000 0.00004 -0.00003 0.00000 0.01601 D9 -0.03376 0.00000 -0.00002 0.00002 0.00000 -0.03376 D10 -3.10504 0.00000 0.00003 -0.00003 0.00000 -3.10504 D11 3.08729 0.00000 -0.00001 0.00001 0.00001 3.08730 D12 0.01601 0.00000 0.00004 -0.00003 0.00000 0.01601 D13 0.52510 0.00000 -0.00026 -0.00002 -0.00027 0.52482 D14 2.67434 0.00000 -0.00026 -0.00002 -0.00028 2.67406 D15 -1.58535 0.00000 -0.00033 -0.00002 -0.00035 -1.58571 D16 -2.68531 0.00000 -0.00030 0.00003 -0.00027 -2.68559 D17 -0.53607 0.00000 -0.00030 0.00002 -0.00028 -0.53635 D18 1.48742 0.00000 -0.00038 0.00002 -0.00035 1.48707 D19 -0.73683 0.00000 0.00038 0.00002 0.00041 -0.73643 D20 1.36246 0.00000 0.00045 0.00000 0.00044 1.36290 D21 -2.89513 0.00000 0.00040 0.00004 0.00044 -2.89469 D22 -2.89513 0.00000 0.00040 0.00004 0.00044 -2.89469 D23 -0.79584 0.00000 0.00046 0.00001 0.00048 -0.79536 D24 1.22976 0.00000 0.00042 0.00006 0.00048 1.23024 D25 1.36246 0.00000 0.00045 0.00000 0.00044 1.36290 D26 -2.82144 0.00000 0.00051 -0.00003 0.00048 -2.82096 D27 -0.79584 0.00000 0.00046 0.00001 0.00048 -0.79536 D28 0.52510 0.00000 -0.00026 -0.00002 -0.00027 0.52482 D29 -2.68531 0.00000 -0.00030 0.00003 -0.00027 -2.68559 D30 -1.58535 0.00000 -0.00033 -0.00002 -0.00035 -1.58571 D31 1.48742 0.00000 -0.00038 0.00002 -0.00035 1.48707 D32 2.67434 0.00000 -0.00026 -0.00002 -0.00028 2.67406 D33 -0.53607 0.00000 -0.00030 0.00002 -0.00028 -0.53635 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000716 0.001800 YES RMS Displacement 0.000217 0.001200 YES Predicted change in Energy=-3.897457D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4672 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3433 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0878 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3433 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0878 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5123 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0879 -DE/DX = 0.0 ! ! R8 R(4,5) 1.5397 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0964 -DE/DX = 0.0 ! ! R10 R(4,14) 1.1036 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5123 -DE/DX = 0.0 ! ! R12 R(5,11) 1.1036 -DE/DX = 0.0 ! ! R13 R(5,13) 1.0964 -DE/DX = 0.0 ! ! R14 R(6,12) 1.0879 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.715 -DE/DX = 0.0 ! ! A2 A(2,1,7) 118.5487 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.7261 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.715 -DE/DX = 0.0 ! ! A5 A(1,2,8) 118.5487 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.7261 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.4049 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.8079 -DE/DX = 0.0 ! ! A9 A(4,3,9) 118.6677 -DE/DX = 0.0 ! ! A10 A(3,4,5) 111.9047 -DE/DX = 0.0 ! ! A11 A(3,4,10) 110.8646 -DE/DX = 0.0 ! ! A12 A(3,4,14) 108.4324 -DE/DX = 0.0 ! ! A13 A(5,4,10) 109.9451 -DE/DX = 0.0 ! ! A14 A(5,4,14) 109.5317 -DE/DX = 0.0 ! ! A15 A(10,4,14) 105.9697 -DE/DX = 0.0 ! ! A16 A(4,5,6) 111.9047 -DE/DX = 0.0 ! ! A17 A(4,5,11) 109.5317 -DE/DX = 0.0 ! ! A18 A(4,5,13) 109.9451 -DE/DX = 0.0 ! ! A19 A(6,5,11) 108.4324 -DE/DX = 0.0 ! ! A20 A(6,5,13) 110.8646 -DE/DX = 0.0 ! ! A21 A(11,5,13) 105.9697 -DE/DX = 0.0 ! ! A22 A(1,6,5) 120.4049 -DE/DX = 0.0 ! ! A23 A(1,6,12) 120.8079 -DE/DX = 0.0 ! ! A24 A(5,6,12) 118.6677 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -13.7964 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 167.3555 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 167.3555 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -11.4926 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.9341 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -177.9059 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 176.8888 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 0.917 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -1.9341 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) -177.9059 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 176.8888 -DE/DX = 0.0 ! ! D12 D(8,2,3,9) 0.917 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 30.086 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) 153.2285 -DE/DX = 0.0 ! ! D15 D(2,3,4,14) -90.834 -DE/DX = 0.0 ! ! D16 D(9,3,4,5) -153.8571 -DE/DX = 0.0 ! ! D17 D(9,3,4,10) -30.7145 -DE/DX = 0.0 ! ! D18 D(9,3,4,14) 85.223 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) -42.2174 -DE/DX = 0.0 ! ! D20 D(3,4,5,11) 78.0631 -DE/DX = 0.0 ! ! D21 D(3,4,5,13) -165.8787 -DE/DX = 0.0 ! ! D22 D(10,4,5,6) -165.8787 -DE/DX = 0.0 ! ! D23 D(10,4,5,11) -45.5982 -DE/DX = 0.0 ! ! D24 D(10,4,5,13) 70.4601 -DE/DX = 0.0 ! ! D25 D(14,4,5,6) 78.0631 -DE/DX = 0.0 ! ! D26 D(14,4,5,11) -161.6564 -DE/DX = 0.0 ! ! D27 D(14,4,5,13) -45.5982 -DE/DX = 0.0 ! ! D28 D(4,5,6,1) 30.086 -DE/DX = 0.0 ! ! D29 D(4,5,6,12) -153.8571 -DE/DX = 0.0 ! ! D30 D(11,5,6,1) -90.834 -DE/DX = 0.0 ! ! D31 D(11,5,6,12) 85.223 -DE/DX = 0.0 ! ! D32 D(13,5,6,1) 153.2285 -DE/DX = 0.0 ! ! D33 D(13,5,6,12) -30.7145 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.252005 0.723927 0.118736 2 6 0 1.252005 -0.723927 -0.118736 3 6 0 0.105474 -1.423465 -0.092909 4 6 0 -1.203454 -0.736149 0.225227 5 6 0 -1.203454 0.736149 -0.225227 6 6 0 0.105473 1.423466 0.092910 7 1 0 2.202705 1.221435 0.297282 8 1 0 2.202705 -1.221434 -0.297282 9 1 0 0.107508 -2.502004 -0.235205 10 1 0 -2.045300 -1.267715 -0.233860 11 1 0 -1.369248 0.788565 -1.315092 12 1 0 0.107507 2.502005 0.235206 13 1 0 -2.045300 1.267715 0.233860 14 1 0 -1.369248 -0.788566 1.315092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467200 0.000000 3 C 2.443486 1.343337 0.000000 4 C 2.858748 2.479463 1.512252 0.000000 5 C 2.479463 2.858748 2.528781 1.539666 0.000000 6 C 1.343337 2.443486 2.852989 2.528781 1.512252 7 H 1.087760 2.204843 3.397959 3.929280 3.480005 8 H 2.204843 1.087760 2.116829 3.480005 3.929280 9 H 3.441189 2.117782 1.087887 2.246968 3.493474 10 H 3.868228 3.343827 2.161008 1.096371 2.173534 11 H 2.988479 3.254208 2.926024 2.173666 1.103649 12 H 2.117782 3.441189 3.939160 3.493474 2.246968 13 H 3.343827 3.868228 3.460500 2.173534 1.096371 14 H 3.254208 2.988479 2.135502 1.103649 2.173666 6 7 8 9 10 6 C 0.000000 7 H 2.116829 0.000000 8 H 3.397959 2.514183 0.000000 9 H 3.939160 4.305507 2.456331 0.000000 10 H 3.460500 4.952123 4.248731 2.481543 0.000000 11 H 2.135502 3.942838 4.223136 3.764945 2.419586 12 H 1.087887 2.456331 4.305507 5.026071 4.366393 13 H 2.161008 4.248731 4.952123 4.366393 2.578210 14 H 2.926024 4.223136 3.942838 2.742281 1.756669 11 12 13 14 11 H 0.000000 12 H 2.742281 0.000000 13 H 1.756669 2.481543 0.000000 14 H 3.066792 3.764945 2.419586 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 -1.260195 0.726164 -0.104182 2 6 0 -1.260195 -0.726164 0.104182 3 6 0 -0.113664 -1.425043 0.064321 4 6 0 1.195264 -0.731480 -0.239957 5 6 0 1.195264 0.731480 0.239957 6 6 0 -0.113664 1.425043 -0.064321 7 1 0 -2.210895 1.227155 -0.272707 8 1 0 -2.210895 -1.227155 0.272707 9 1 0 -0.115698 -2.506221 0.184941 10 1 0 2.037110 -1.272153 0.208369 11 1 0 1.361057 0.762012 1.330654 12 1 0 -0.115698 2.506221 -0.184941 13 1 0 2.037110 1.272153 -0.208369 14 1 0 1.361057 -0.762012 -1.330654 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547729 5.0411574 2.6740015 ********************************************************************** 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 -10.18128 -10.18128 -10.17874 Alpha occ. eigenvalues -- -10.17843 -0.83032 -0.73482 -0.73433 -0.61257 Alpha occ. eigenvalues -- -0.58238 -0.50040 -0.48285 -0.43743 -0.41427 Alpha occ. eigenvalues -- -0.40956 -0.38583 -0.36472 -0.32812 -0.31320 Alpha occ. eigenvalues -- -0.29944 -0.20554 Alpha virt. eigenvalues -- -0.01711 0.08741 0.09760 0.13980 0.14121 Alpha virt. eigenvalues -- 0.15344 0.16856 0.17389 0.19452 0.21215 Alpha virt. eigenvalues -- 0.23454 0.25638 0.26988 0.34213 0.40890 Alpha virt. eigenvalues -- 0.48237 0.48784 0.53098 0.55217 0.58233 Alpha virt. eigenvalues -- 0.58619 0.60159 0.60877 0.63739 0.64308 Alpha virt. eigenvalues -- 0.64833 0.66196 0.72455 0.73461 0.76570 Alpha virt. eigenvalues -- 0.83398 0.85022 0.85167 0.86527 0.87668 Alpha virt. eigenvalues -- 0.90948 0.91247 0.94335 0.95276 0.96498 Alpha virt. eigenvalues -- 1.06332 1.06650 1.08637 1.16667 1.25076 Alpha virt. eigenvalues -- 1.34536 1.38595 1.41098 1.50858 1.51744 Alpha virt. eigenvalues -- 1.57898 1.59850 1.70370 1.72759 1.85289 Alpha virt. eigenvalues -- 1.86100 1.90209 1.93357 1.94360 2.00715 Alpha virt. eigenvalues -- 2.03641 2.05497 2.18141 2.18777 2.22655 Alpha virt. eigenvalues -- 2.23829 2.32795 2.38335 2.38947 2.52027 Alpha virt. eigenvalues -- 2.53031 2.55997 2.60914 2.67932 2.69186 Alpha virt. eigenvalues -- 2.74447 2.94596 3.17490 4.09921 4.16097 Alpha virt. eigenvalues -- 4.17207 4.37330 4.38662 4.60242 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18492 -10.18472 -10.18128 -10.18128 -10.17874 1 1 C 1S 0.00112 -0.00184 0.11374 -0.10150 0.69262 2 2S -0.00011 -0.00020 0.00516 -0.00470 0.03442 3 2PX -0.00011 -0.00001 -0.00022 0.00023 0.00009 4 2PY 0.00001 0.00005 -0.00003 0.00019 0.00008 5 2PZ 0.00000 0.00005 -0.00003 0.00000 0.00000 6 3S 0.00037 0.00226 0.00254 -0.00299 -0.00823 7 3PX 0.00016 0.00101 0.00165 -0.00203 -0.00130 8 3PY 0.00034 -0.00138 0.00028 -0.00033 -0.00074 9 3PZ -0.00002 0.00014 0.00023 -0.00018 -0.00014 10 4XX 0.00000 -0.00005 -0.00123 0.00114 -0.00652 11 4YY 0.00001 0.00000 -0.00129 0.00114 -0.00680 12 4ZZ -0.00011 -0.00004 -0.00124 0.00107 -0.00677 13 4XY 0.00004 0.00000 -0.00007 0.00000 0.00006 14 4XZ 0.00001 -0.00003 0.00000 -0.00001 0.00004 15 4YZ -0.00001 0.00002 0.00001 -0.00001 0.00003 16 2 C 1S 0.00112 0.00184 0.11374 0.10151 0.69262 17 2S -0.00011 0.00020 0.00516 0.00470 0.03442 18 2PX -0.00011 0.00001 -0.00022 -0.00023 0.00009 19 2PY -0.00001 0.00005 0.00003 0.00019 -0.00008 20 2PZ 0.00000 0.00005 0.00003 0.00000 0.00000 21 3S 0.00037 -0.00226 0.00254 0.00299 -0.00823 22 3PX 0.00016 -0.00101 0.00165 0.00203 -0.00130 23 3PY -0.00034 -0.00138 -0.00028 -0.00033 0.00074 24 3PZ 0.00002 0.00014 -0.00023 -0.00018 0.00014 25 4XX 0.00000 0.00005 -0.00123 -0.00114 -0.00652 26 4YY 0.00001 0.00000 -0.00129 -0.00114 -0.00680 27 4ZZ -0.00011 0.00004 -0.00124 -0.00107 -0.00677 28 4XY -0.00004 0.00000 0.00007 0.00000 -0.00006 29 4XZ -0.00001 -0.00003 0.00000 -0.00001 -0.00004 30 4YZ -0.00001 -0.00002 0.00001 0.00001 0.00003 31 3 C 1S 0.02271 0.02480 0.69231 0.69415 -0.11409 32 2S 0.00084 0.00113 0.03444 0.03454 -0.00615 33 2PX -0.00013 -0.00007 0.00007 0.00010 0.00020 34 2PY -0.00013 0.00001 0.00011 0.00011 -0.00021 35 2PZ 0.00001 0.00003 -0.00002 -0.00005 0.00002 36 3S 0.00313 0.00423 -0.01049 -0.01073 0.00523 37 3PX 0.00192 0.00161 0.00001 -0.00002 -0.00117 38 3PY 0.00130 0.00170 -0.00188 -0.00162 0.00154 39 3PZ -0.00036 -0.00042 0.00038 0.00025 -0.00013 40 4XX -0.00050 -0.00047 -0.00638 -0.00647 0.00087 41 4YY -0.00030 -0.00034 -0.00646 -0.00648 0.00094 42 4ZZ -0.00041 -0.00031 -0.00665 -0.00665 0.00096 43 4XY -0.00007 -0.00012 -0.00011 -0.00008 0.00001 44 4XZ 0.00003 0.00006 -0.00001 -0.00003 0.00002 45 4YZ 0.00005 -0.00004 -0.00001 -0.00002 -0.00001 46 4 C 1S 0.70174 0.70184 -0.02280 -0.02494 0.00257 47 2S 0.03531 0.03572 -0.00137 -0.00125 0.00008 48 2PX -0.00008 -0.00004 0.00019 0.00010 0.00006 49 2PY -0.00001 0.00005 -0.00006 0.00013 0.00001 50 2PZ -0.00004 0.00003 0.00000 -0.00012 0.00002 51 3S -0.01091 -0.01836 0.00280 0.00302 -0.00067 52 3PX 0.00104 0.00116 -0.00164 -0.00116 0.00021 53 3PY 0.00112 -0.00207 -0.00003 -0.00056 0.00004 54 3PZ 0.00020 -0.00101 -0.00014 0.00065 -0.00015 55 4XX -0.00642 -0.00622 -0.00002 0.00001 0.00004 56 4YY -0.00661 -0.00608 0.00003 0.00005 0.00001 57 4ZZ -0.00634 -0.00616 0.00013 0.00021 -0.00004 58 4XY -0.00006 -0.00002 -0.00014 -0.00010 0.00004 59 4XZ 0.00003 0.00006 0.00006 0.00004 -0.00003 60 4YZ -0.00012 0.00003 0.00006 0.00002 -0.00002 61 5 C 1S 0.70174 -0.70184 -0.02280 0.02494 0.00257 62 2S 0.03531 -0.03572 -0.00137 0.00125 0.00008 63 2PX -0.00008 0.00004 0.00019 -0.00010 0.00006 64 2PY 0.00001 0.00005 0.00006 0.00013 -0.00001 65 2PZ 0.00004 0.00003 0.00000 -0.00012 -0.00002 66 3S -0.01091 0.01836 0.00280 -0.00302 -0.00067 67 3PX 0.00104 -0.00116 -0.00164 0.00116 0.00021 68 3PY -0.00112 -0.00207 0.00003 -0.00056 -0.00004 69 3PZ -0.00020 -0.00101 0.00014 0.00065 0.00015 70 4XX -0.00642 0.00622 -0.00002 -0.00001 0.00004 71 4YY -0.00661 0.00608 0.00003 -0.00005 0.00001 72 4ZZ -0.00634 0.00616 0.00013 -0.00021 -0.00004 73 4XY 0.00006 -0.00002 0.00014 -0.00010 -0.00004 74 4XZ -0.00003 0.00006 -0.00006 0.00004 0.00003 75 4YZ -0.00012 -0.00003 0.00006 -0.00002 -0.00002 76 6 C 1S 0.02271 -0.02480 0.69233 -0.69414 -0.11409 77 2S 0.00084 -0.00113 0.03444 -0.03453 -0.00615 78 2PX -0.00013 0.00007 0.00007 -0.00010 0.00020 79 2PY 0.00013 0.00001 -0.00011 0.00011 0.00021 80 2PZ -0.00001 0.00003 0.00002 -0.00005 -0.00002 81 3S 0.00313 -0.00423 -0.01049 0.01073 0.00523 82 3PX 0.00192 -0.00161 0.00001 0.00002 -0.00117 83 3PY -0.00130 0.00170 0.00188 -0.00162 -0.00154 84 3PZ 0.00036 -0.00042 -0.00038 0.00025 0.00013 85 4XX -0.00050 0.00047 -0.00638 0.00647 0.00087 86 4YY -0.00030 0.00034 -0.00646 0.00648 0.00094 87 4ZZ -0.00041 0.00031 -0.00665 0.00665 0.00096 88 4XY 0.00007 -0.00012 0.00011 -0.00008 -0.00001 89 4XZ -0.00003 0.00006 0.00001 -0.00003 -0.00002 90 4YZ 0.00005 0.00004 -0.00001 0.00002 -0.00001 91 7 H 1S -0.00004 0.00007 -0.00006 0.00002 -0.00031 92 2S 0.00013 0.00033 0.00051 -0.00041 0.00116 93 8 H 1S -0.00004 -0.00007 -0.00006 -0.00002 -0.00031 94 2S 0.00013 -0.00033 0.00051 0.00041 0.00116 95 9 H 1S -0.00007 -0.00005 -0.00031 -0.00028 0.00003 96 2S 0.00037 0.00020 0.00095 0.00109 0.00008 97 10 H 1S -0.00008 0.00015 0.00000 -0.00009 0.00002 98 2S 0.00174 0.00209 0.00044 -0.00025 0.00012 99 11 H 1S -0.00006 -0.00022 -0.00025 0.00008 0.00000 100 2S 0.00211 -0.00196 0.00015 -0.00040 -0.00006 101 12 H 1S -0.00007 0.00005 -0.00031 0.00028 0.00003 102 2S 0.00037 -0.00020 0.00095 -0.00109 0.00008 103 13 H 1S -0.00008 -0.00015 0.00000 0.00009 0.00002 104 2S 0.00174 -0.00209 0.00044 0.00025 0.00012 105 14 H 1S -0.00006 0.00022 -0.00025 -0.00008 0.00000 106 2S 0.00211 0.00196 0.00015 0.00040 -0.00006 6 7 8 9 10 O O O O O Eigenvalues -- -10.17843 -0.83032 -0.73482 -0.73433 -0.61257 1 1 C 1S 0.69476 -0.09472 0.10589 0.07316 -0.07804 2 2S 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0.00000 0.00000 0.00000 94 2S 0.00000 0.00014 0.00025 0.00027 -0.00001 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00011 0.00017 0.00019 0.00000 99 11 H 1S 0.00000 -0.00017 -0.00028 -0.00006 -0.00015 100 2S 0.00019 -0.00314 -0.00291 -0.00084 -0.00452 101 12 H 1S -0.00200 0.03168 0.00000 0.09693 0.00122 102 2S -0.00130 0.01396 0.00000 0.06283 0.00082 103 13 H 1S 0.00000 -0.00013 -0.00052 0.00000 0.00000 104 2S 0.00014 -0.00211 -0.00712 0.00001 -0.00003 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 -0.00014 0.00003 -0.00011 0.00055 81 82 83 84 85 81 3S 0.24458 82 3PX 0.00000 0.05309 83 3PY 0.00000 0.00000 0.04866 84 3PZ 0.00000 0.00000 0.00000 0.16998 85 4XX -0.00322 0.00000 0.00000 0.00000 0.00136 86 4YY 0.00313 0.00000 0.00000 0.00000 -0.00034 87 4ZZ -0.00726 0.00000 0.00000 0.00000 0.00010 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S -0.00410 -0.00227 -0.00020 -0.00002 0.00016 92 2S -0.01541 -0.01220 -0.00059 -0.00013 0.00098 93 8 H 1S 0.00011 0.00016 0.00009 -0.00001 0.00000 94 2S 0.00174 0.00179 0.00145 -0.00013 0.00001 95 9 H 1S 0.00001 0.00000 0.00000 0.00000 0.00000 96 2S 0.00016 0.00000 0.00010 0.00001 0.00000 97 10 H 1S 0.00006 0.00015 0.00001 0.00001 0.00000 98 2S 0.00093 0.00165 0.00053 0.00000 0.00001 99 11 H 1S -0.00108 -0.00220 0.00040 -0.00308 0.00000 100 2S -0.00438 -0.00436 0.00034 -0.01565 -0.00024 101 12 H 1S 0.03862 -0.00001 0.04510 0.00044 -0.00130 102 2S 0.02299 0.00000 0.04193 0.00038 -0.00354 103 13 H 1S -0.00262 -0.00179 0.00003 -0.00006 0.00012 104 2S -0.00879 -0.00696 0.00002 -0.00027 0.00078 105 14 H 1S -0.00016 -0.00009 -0.00025 0.00027 0.00000 106 2S -0.00131 -0.00004 -0.00081 0.00358 -0.00002 86 87 88 89 90 86 4YY 0.00182 87 4ZZ -0.00004 0.00093 88 4XY 0.00000 0.00000 0.00094 89 4XZ 0.00000 0.00000 0.00000 0.00074 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00022 91 7 H 1S -0.00001 0.00000 -0.00001 0.00000 0.00000 92 2S -0.00043 0.00013 -0.00007 0.00002 0.00000 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S -0.00002 0.00000 0.00000 0.00000 0.00000 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S -0.00001 0.00000 0.00000 0.00000 0.00000 99 11 H 1S 0.00000 0.00003 0.00000 0.00009 0.00001 100 2S 0.00005 0.00036 -0.00005 0.00036 0.00001 101 12 H 1S 0.00741 -0.00072 0.00000 0.00000 0.00017 102 2S 0.00656 -0.00078 0.00000 0.00000 0.00003 103 13 H 1S -0.00001 0.00000 0.00000 0.00001 0.00000 104 2S -0.00025 -0.00005 -0.00003 0.00003 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S -0.00001 0.00003 -0.00001 -0.00002 0.00000 91 92 93 94 95 91 7 H 1S 0.21739 92 2S 0.11592 0.16574 93 8 H 1S -0.00001 -0.00068 0.21739 94 2S -0.00068 -0.00373 0.11592 0.16574 95 9 H 1S 0.00000 0.00000 -0.00002 -0.00103 0.21637 96 2S 0.00000 -0.00016 -0.00114 -0.00584 0.11352 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 98 2S 0.00000 0.00001 0.00000 -0.00014 -0.00067 99 11 H 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 100 2S 0.00000 -0.00017 0.00000 0.00001 0.00000 101 12 H 1S -0.00002 -0.00103 0.00000 0.00000 0.00000 102 2S -0.00114 -0.00584 0.00000 -0.00016 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 -0.00014 0.00000 0.00001 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 106 2S 0.00000 0.00001 0.00000 -0.00017 0.00021 96 97 98 99 100 96 2S 0.15729 97 10 H 1S -0.00064 0.21525 98 2S -0.00284 0.11367 0.15703 99 11 H 1S 0.00000 -0.00002 -0.00090 0.21337 100 2S 0.00003 -0.00118 -0.00487 0.11382 0.16548 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00021 102 2S 0.00001 0.00000 -0.00014 0.00020 0.00213 103 13 H 1S 0.00000 0.00000 -0.00005 -0.00046 -0.00766 104 2S -0.00014 -0.00005 0.00002 -0.00741 -0.02222 105 14 H 1S 0.00020 -0.00046 -0.00741 0.00000 0.00047 106 2S 0.00213 -0.00766 -0.02222 0.00047 0.00576 101 102 103 104 105 101 12 H 1S 0.21637 102 2S 0.11352 0.15729 103 13 H 1S -0.00001 -0.00064 0.21525 104 2S -0.00067 -0.00284 0.11367 0.15703 105 14 H 1S 0.00000 0.00000 -0.00002 -0.00090 0.21337 106 2S 0.00000 0.00003 -0.00118 -0.00487 0.11382 106 106 2S 0.16548 Gross orbital populations: 1 1 1 C 1S 1.99184 2 2S 0.70864 3 2PX 0.75978 4 2PY 0.73306 5 2PZ 0.57774 6 3S 0.50231 7 3PX 0.20188 8 3PY 0.20061 9 3PZ 0.43060 10 4XX 0.01005 11 4YY 0.00173 12 4ZZ -0.02346 13 4XY 0.01195 14 4XZ 0.00384 15 4YZ 0.00534 16 2 C 1S 1.99184 17 2S 0.70864 18 2PX 0.75978 19 2PY 0.73306 20 2PZ 0.57774 21 3S 0.50231 22 3PX 0.20188 23 3PY 0.20061 24 3PZ 0.43060 25 4XX 0.01005 26 4YY 0.00173 27 4ZZ -0.02346 28 4XY 0.01195 29 4XZ 0.00384 30 4YZ 0.00534 31 3 C 1S 1.99186 32 2S 0.70786 33 2PX 0.74277 34 2PY 0.73833 35 2PZ 0.56639 36 3S 0.53291 37 3PX 0.18346 38 3PY 0.23508 39 3PZ 0.41582 40 4XX 0.00014 41 4YY 0.01411 42 4ZZ -0.02353 43 4XY 0.00951 44 4XZ 0.00646 45 4YZ 0.00195 46 4 C 1S 1.99208 47 2S 0.68029 48 2PX 0.70624 49 2PY 0.69363 50 2PZ 0.71189 51 3S 0.59795 52 3PX 0.30105 53 3PY 0.25606 54 3PZ 0.33246 55 4XX 0.00163 56 4YY -0.00285 57 4ZZ 0.00724 58 4XY 0.01051 59 4XZ 0.00561 60 4YZ 0.00492 61 5 C 1S 1.99208 62 2S 0.68029 63 2PX 0.70624 64 2PY 0.69363 65 2PZ 0.71189 66 3S 0.59795 67 3PX 0.30105 68 3PY 0.25606 69 3PZ 0.33246 70 4XX 0.00163 71 4YY -0.00285 72 4ZZ 0.00724 73 4XY 0.01051 74 4XZ 0.00561 75 4YZ 0.00492 76 6 C 1S 1.99186 77 2S 0.70786 78 2PX 0.74277 79 2PY 0.73833 80 2PZ 0.56639 81 3S 0.53291 82 3PX 0.18346 83 3PY 0.23508 84 3PZ 0.41582 85 4XX 0.00014 86 4YY 0.01411 87 4ZZ -0.02353 88 4XY 0.00951 89 4XZ 0.00646 90 4YZ 0.00195 91 7 H 1S 0.53343 92 2S 0.34384 93 8 H 1S 0.53343 94 2S 0.34384 95 9 H 1S 0.53225 96 2S 0.34174 97 10 H 1S 0.53050 98 2S 0.32998 99 11 H 1S 0.52574 100 2S 0.32476 101 12 H 1S 0.53225 102 2S 0.34174 103 13 H 1S 0.53050 104 2S 0.32998 105 14 H 1S 0.52574 106 2S 0.32476 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.826546 0.435981 -0.032211 -0.027372 -0.035436 0.665112 2 C 0.435981 4.826546 0.665112 -0.035436 -0.027372 -0.032211 3 C -0.032211 0.665112 4.934232 0.371965 -0.028051 -0.039849 4 C -0.027372 -0.035436 0.371965 5.031065 0.372944 -0.028051 5 C -0.035436 -0.027372 -0.028051 0.372944 5.031065 0.371965 6 C 0.665112 -0.032211 -0.039849 -0.028051 0.371965 4.934232 7 H 0.361585 -0.047882 0.005827 -0.000093 0.006482 -0.050021 8 H -0.047882 0.361585 -0.050021 0.006482 -0.000093 0.005827 9 H 0.005068 -0.035830 0.361438 -0.051529 0.003777 0.000278 10 H 0.000777 0.003142 -0.029602 0.364904 -0.032908 0.003799 11 H -0.007369 0.003809 0.001472 -0.036899 0.359874 -0.041263 12 H -0.035830 0.005068 0.000278 0.003777 -0.051529 0.361438 13 H 0.003142 0.000777 0.003799 -0.032908 0.364904 -0.029602 14 H 0.003809 -0.007369 -0.041263 0.359874 -0.036899 0.001472 7 8 9 10 11 12 1 C 0.361585 -0.047882 0.005068 0.000777 -0.007369 -0.035830 2 C -0.047882 0.361585 -0.035830 0.003142 0.003809 0.005068 3 C 0.005827 -0.050021 0.361438 -0.029602 0.001472 0.000278 4 C -0.000093 0.006482 -0.051529 0.364904 -0.036899 0.003777 5 C 0.006482 -0.000093 0.003777 -0.032908 0.359874 -0.051529 6 C -0.050021 0.005827 0.000278 0.003799 -0.041263 0.361438 7 H 0.614979 -0.005102 -0.000167 0.000009 -0.000178 -0.008025 8 H -0.005102 0.614979 -0.008025 -0.000148 0.000007 -0.000167 9 H -0.000167 -0.008025 0.600691 -0.004162 0.000035 0.000013 10 H 0.000009 -0.000148 -0.004162 0.599606 -0.006978 -0.000140 11 H -0.000178 0.000007 0.000035 -0.006978 0.606490 0.002543 12 H -0.008025 -0.000167 0.000013 -0.000140 0.002543 0.600691 13 H -0.000148 0.000009 -0.000140 -0.000081 -0.037742 -0.004162 14 H 0.000007 -0.000178 0.002543 -0.037742 0.006698 0.000035 13 14 1 C 0.003142 0.003809 2 C 0.000777 -0.007369 3 C 0.003799 -0.041263 4 C -0.032908 0.359874 5 C 0.364904 -0.036899 6 C -0.029602 0.001472 7 H -0.000148 0.000007 8 H 0.000009 -0.000178 9 H -0.000140 0.002543 10 H -0.000081 -0.037742 11 H -0.037742 0.006698 12 H -0.004162 0.000035 13 H 0.599606 -0.006978 14 H -0.006978 0.606490 Mulliken charges: 1 1 C -0.115919 2 C -0.115919 3 C -0.123125 4 C -0.298724 5 C -0.298724 6 C -0.123125 7 H 0.122730 8 H 0.122730 9 H 0.126011 10 H 0.139524 11 H 0.149503 12 H 0.126011 13 H 0.139524 14 H 0.149503 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006810 2 C 0.006810 3 C 0.002886 4 C -0.009696 5 C -0.009696 6 C 0.002886 Electronic spatial extent (au): = 508.2419 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3775 Y= 0.0000 Z= 0.0000 Tot= 0.3775 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2388 YY= -34.5692 ZZ= -38.5577 XY= 0.0000 XZ= 0.0000 YZ= -0.4012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5498 YY= 1.2194 ZZ= -2.7692 XY= 0.0000 XZ= 0.0000 YZ= -0.4012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.8049 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.2161 XXY= 0.0000 XXZ= 0.0000 XZZ= 2.6591 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.6674 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -305.8886 YYYY= -295.4447 ZZZZ= -60.8320 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -4.1372 ZZZX= 0.0000 ZZZY= 1.8236 XXYY= -102.0995 XXZZ= -65.2249 YYZZ= -67.0432 XXYZ= -3.0001 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.185609761194D+02 E-N=-9.769113950002D+02 KE= 2.310703021586D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.184920 15.882062 2 O -10.184717 15.887379 3 O -10.181283 15.879026 4 O -10.181279 15.879186 5 O -10.178744 15.878826 6 O -10.178428 15.886178 7 O -0.830316 1.419632 8 O -0.734816 1.480502 9 O -0.734333 1.570672 10 O -0.612571 1.422423 11 O -0.582385 1.404182 12 O -0.500403 0.933233 13 O -0.482852 1.204781 14 O -0.437429 1.017483 15 O -0.414272 1.375257 16 O -0.409563 1.201252 17 O -0.385825 1.195927 18 O -0.364717 1.090231 19 O -0.328124 1.372550 20 O -0.313204 1.333364 21 O -0.299444 1.035172 22 O -0.205541 1.185834 23 V -0.017105 1.275050 24 V 0.087415 1.264769 25 V 0.097600 0.948793 26 V 0.139795 0.930361 27 V 0.141214 1.058672 28 V 0.153443 0.988458 29 V 0.168560 1.270641 30 V 0.173890 1.208529 31 V 0.194521 1.184216 32 V 0.212148 1.077906 33 V 0.234541 1.426754 34 V 0.256380 1.641253 35 V 0.269877 1.467274 36 V 0.342131 1.413706 37 V 0.408895 1.816889 38 V 0.482373 1.628602 39 V 0.487835 1.517305 40 V 0.530976 1.953126 41 V 0.552171 1.763347 42 V 0.582335 1.938945 43 V 0.586189 2.105783 44 V 0.601589 2.225644 45 V 0.608771 2.045150 46 V 0.637386 2.140978 47 V 0.643076 2.561530 48 V 0.648331 1.998517 49 V 0.661960 2.269027 50 V 0.724547 2.229228 51 V 0.734608 2.176105 52 V 0.765701 2.541462 53 V 0.833980 2.578702 54 V 0.850221 2.671707 55 V 0.851674 2.756099 56 V 0.865269 2.638504 57 V 0.876678 2.647932 58 V 0.909485 2.725651 59 V 0.912473 2.524907 60 V 0.943353 2.608227 61 V 0.952761 2.654468 62 V 0.964984 2.506156 63 V 1.063316 2.192684 64 V 1.066504 2.232261 65 V 1.086374 2.133937 66 V 1.166672 2.259554 67 V 1.250756 2.325896 68 V 1.345359 2.443746 69 V 1.385948 2.442060 70 V 1.410980 2.481271 71 V 1.508578 2.637381 72 V 1.517438 2.712555 73 V 1.578980 2.734063 74 V 1.598500 2.740597 75 V 1.703699 2.741707 76 V 1.727592 3.076561 77 V 1.852888 3.098460 78 V 1.861000 3.120665 79 V 1.902088 3.181702 80 V 1.933571 3.448196 81 V 1.943596 3.337606 82 V 2.007151 3.402458 83 V 2.036411 3.319205 84 V 2.054975 3.426344 85 V 2.181407 3.483695 86 V 2.187770 3.600061 87 V 2.226552 3.577725 88 V 2.238289 3.487725 89 V 2.327946 3.649376 90 V 2.383354 3.764999 91 V 2.389470 3.743271 92 V 2.520275 3.898883 93 V 2.530306 4.099590 94 V 2.559966 3.895594 95 V 2.609144 4.085040 96 V 2.679317 4.302161 97 V 2.691861 4.552064 98 V 2.744468 4.443222 99 V 2.945961 4.824676 100 V 3.174899 4.902442 101 V 4.099212 10.157296 102 V 4.160965 10.201534 103 V 4.172067 10.226328 104 V 4.373299 10.217895 105 V 4.386616 10.231128 106 V 4.602416 10.324146 Total kinetic energy from orbitals= 2.310703021586D+02 1|1| IMPERIAL COLLEGE-CHWS-294|FOpt|RB3LYP|6-31G(d)|C6H8|TFI15|09-Feb- 2018|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultr afine pop=full gfprint||Title Card Required||0,1|C,1.2520050773,0.7239 273721,0.1187360979|C,1.2520052825,-0.7239268712,-0.1187355827|C,0.105 4738534,-1.4234653709,-0.0929091921|C,-1.2034538349,-0.7361491144,0.22 52270856|C,-1.2034539876,0.7361489816,-0.2252269769|C,0.1054734717,1.4 23465576,0.0929095151|H,2.2027045874,1.2214350924,0.2972824481|H,2.202 7049513,-1.2214343458,-0.2972817718|H,0.1075080098,-2.5020043477,-0.23 52053672|H,-2.0453000975,-1.2677151569,-0.2338604473|H,-1.3692475831,0 .7885653498,-1.3150922549|H,0.1075073272,2.5020045535,0.2352056911|H,- 2.0453004613,1.2677148065,0.2338604188|H,-1.3692475962,-0.788565525,1. 3150923363||Version=EM64W-G09RevD.01|State=1-A|HF=-233.4189119|RMSD=2. 656e-009|RMSF=7.636e-006|Dipole=-0.1485146,0.,0.|Quadrupole=1.1522412, 0.8934198,-2.045661,0.,0.0000002,0.357567|PG=C01 [X(C6H8)]||@ TELEVISION IS CALLED A MEDIUM BECAUSE IT ISN'T RARE, AND IT ISN'T WELL DONE. Job cpu time: 0 days 0 hours 4 minutes 24.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 09 16:14:19 2018. 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:\Computation TS\Excercie_2\Ex_2_cyclohexadiene_B3LYP_2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.2520050773,0.7239273721,0.1187360979 C,0,1.2520052825,-0.7239268712,-0.1187355827 C,0,0.1054738534,-1.4234653709,-0.0929091921 C,0,-1.2034538349,-0.7361491144,0.2252270856 C,0,-1.2034539876,0.7361489816,-0.2252269769 C,0,0.1054734717,1.423465576,0.0929095151 H,0,2.2027045874,1.2214350924,0.2972824481 H,0,2.2027049513,-1.2214343458,-0.2972817718 H,0,0.1075080098,-2.5020043477,-0.2352053672 H,0,-2.0453000975,-1.2677151569,-0.2338604473 H,0,-1.3692475831,0.7885653498,-1.3150922549 H,0,0.1075073272,2.5020045535,0.2352056911 H,0,-2.0453004613,1.2677148065,0.2338604188 H,0,-1.3692475962,-0.788565525,1.3150923363 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4672 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3433 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0878 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3433 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0878 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5123 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0879 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.5397 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0964 calculate D2E/DX2 analytically ! ! R10 R(4,14) 1.1036 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.5123 calculate D2E/DX2 analytically ! ! R12 R(5,11) 1.1036 calculate D2E/DX2 analytically ! ! R13 R(5,13) 1.0964 calculate D2E/DX2 analytically ! ! R14 R(6,12) 1.0879 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.715 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 118.5487 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.7261 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.715 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 118.5487 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 120.7261 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.4049 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 120.8079 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 118.6677 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 111.9047 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 110.8646 calculate D2E/DX2 analytically ! ! A12 A(3,4,14) 108.4324 calculate D2E/DX2 analytically ! ! A13 A(5,4,10) 109.9451 calculate D2E/DX2 analytically ! ! A14 A(5,4,14) 109.5317 calculate D2E/DX2 analytically ! ! A15 A(10,4,14) 105.9697 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 111.9047 calculate D2E/DX2 analytically ! ! A17 A(4,5,11) 109.5317 calculate D2E/DX2 analytically ! ! A18 A(4,5,13) 109.9451 calculate D2E/DX2 analytically ! ! A19 A(6,5,11) 108.4324 calculate D2E/DX2 analytically ! ! A20 A(6,5,13) 110.8646 calculate D2E/DX2 analytically ! ! A21 A(11,5,13) 105.9697 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 120.4049 calculate D2E/DX2 analytically ! ! A23 A(1,6,12) 120.8079 calculate D2E/DX2 analytically ! ! A24 A(5,6,12) 118.6677 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -13.7964 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 167.3555 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 167.3555 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -11.4926 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -1.9341 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -177.9059 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 176.8888 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 0.917 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -1.9341 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,9) -177.9059 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) 176.8888 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,9) 0.917 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 30.086 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,10) 153.2285 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,14) -90.834 calculate D2E/DX2 analytically ! ! D16 D(9,3,4,5) -153.8571 calculate D2E/DX2 analytically ! ! D17 D(9,3,4,10) -30.7145 calculate D2E/DX2 analytically ! ! D18 D(9,3,4,14) 85.223 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) -42.2174 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,11) 78.0631 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,13) -165.8787 calculate D2E/DX2 analytically ! ! D22 D(10,4,5,6) -165.8787 calculate D2E/DX2 analytically ! ! D23 D(10,4,5,11) -45.5982 calculate D2E/DX2 analytically ! ! D24 D(10,4,5,13) 70.4601 calculate D2E/DX2 analytically ! ! D25 D(14,4,5,6) 78.0631 calculate D2E/DX2 analytically ! ! D26 D(14,4,5,11) -161.6564 calculate D2E/DX2 analytically ! ! D27 D(14,4,5,13) -45.5982 calculate D2E/DX2 analytically ! ! D28 D(4,5,6,1) 30.086 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,12) -153.8571 calculate D2E/DX2 analytically ! ! D30 D(11,5,6,1) -90.834 calculate D2E/DX2 analytically ! ! D31 D(11,5,6,12) 85.223 calculate D2E/DX2 analytically ! ! D32 D(13,5,6,1) 153.2285 calculate D2E/DX2 analytically ! ! D33 D(13,5,6,12) -30.7145 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 1.252005 0.723927 0.118736 2 6 0 1.252005 -0.723927 -0.118736 3 6 0 0.105474 -1.423465 -0.092909 4 6 0 -1.203454 -0.736149 0.225227 5 6 0 -1.203454 0.736149 -0.225227 6 6 0 0.105473 1.423466 0.092910 7 1 0 2.202705 1.221435 0.297282 8 1 0 2.202705 -1.221434 -0.297282 9 1 0 0.107508 -2.502004 -0.235205 10 1 0 -2.045300 -1.267715 -0.233860 11 1 0 -1.369248 0.788565 -1.315092 12 1 0 0.107507 2.502005 0.235206 13 1 0 -2.045300 1.267715 0.233860 14 1 0 -1.369248 -0.788566 1.315092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467200 0.000000 3 C 2.443486 1.343337 0.000000 4 C 2.858748 2.479463 1.512252 0.000000 5 C 2.479463 2.858748 2.528781 1.539666 0.000000 6 C 1.343337 2.443486 2.852989 2.528781 1.512252 7 H 1.087760 2.204843 3.397959 3.929280 3.480005 8 H 2.204843 1.087760 2.116829 3.480005 3.929280 9 H 3.441189 2.117782 1.087887 2.246968 3.493474 10 H 3.868228 3.343827 2.161008 1.096371 2.173534 11 H 2.988479 3.254208 2.926024 2.173666 1.103649 12 H 2.117782 3.441189 3.939160 3.493474 2.246968 13 H 3.343827 3.868228 3.460500 2.173534 1.096371 14 H 3.254208 2.988479 2.135502 1.103649 2.173666 6 7 8 9 10 6 C 0.000000 7 H 2.116829 0.000000 8 H 3.397959 2.514183 0.000000 9 H 3.939160 4.305507 2.456331 0.000000 10 H 3.460500 4.952123 4.248731 2.481543 0.000000 11 H 2.135502 3.942838 4.223136 3.764945 2.419586 12 H 1.087887 2.456331 4.305507 5.026071 4.366393 13 H 2.161008 4.248731 4.952123 4.366393 2.578210 14 H 2.926024 4.223136 3.942838 2.742281 1.756669 11 12 13 14 11 H 0.000000 12 H 2.742281 0.000000 13 H 1.756669 2.481543 0.000000 14 H 3.066792 3.764945 2.419586 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 -1.260195 0.726164 -0.104182 2 6 0 -1.260195 -0.726164 0.104182 3 6 0 -0.113664 -1.425043 0.064321 4 6 0 1.195264 -0.731480 -0.239957 5 6 0 1.195264 0.731480 0.239957 6 6 0 -0.113664 1.425043 -0.064321 7 1 0 -2.210895 1.227155 -0.272707 8 1 0 -2.210895 -1.227155 0.272707 9 1 0 -0.115698 -2.506221 0.184941 10 1 0 2.037110 -1.272153 0.208369 11 1 0 1.361057 0.762012 1.330654 12 1 0 -0.115698 2.506221 -0.184941 13 1 0 2.037110 1.272153 -0.208369 14 1 0 1.361057 -0.762012 -1.330654 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547729 5.0411574 2.6740015 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -2.381424297551 1.372251794348 -0.196875896866 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -2.381424297551 1.372251794348 -0.196875896866 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -2.381424297551 1.372251794348 -0.196875896866 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -2.381424297551 1.372251794348 -0.196875896866 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -2.381424234337 -1.372251899976 0.196875896442 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -2.381424234337 -1.372251899976 0.196875896442 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -2.381424234337 -1.372251899976 0.196875896442 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -2.381424234337 -1.372251899976 0.196875896442 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -0.214793634798 -2.692941923396 0.121548634708 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -0.214793634798 -2.692941923396 0.121548634708 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -0.214793634798 -2.692941923396 0.121548634708 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -0.214793634798 -2.692941923396 0.121548634708 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 2.258720977358 -1.382297406031 -0.453452352353 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 2.258720977358 -1.382297406031 -0.453452352353 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 2.258720977358 -1.382297406031 -0.453452352353 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 2.258720977358 -1.382297406031 -0.453452352353 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 2.258720916235 1.382297505993 0.453452351048 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 2.258720916235 1.382297505993 0.453452351048 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 2.258720916235 1.382297505993 0.453452351048 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 2.258720916235 1.382297505993 0.453452351048 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -0.214793756222 2.692941913909 -0.121548630976 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 -0.214793756222 2.692941913909 -0.121548630976 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 -0.214793756222 2.692941913909 -0.121548630976 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -0.214793756222 2.692941913909 -0.121548630976 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 -4.177986176674 2.318987390048 -0.515342006246 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 -4.177986176674 2.318987390048 -0.515342006246 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 -4.177986072643 -2.318987574488 0.515341999194 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 -4.177986072643 -2.318987574488 0.515341999194 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 -0.218637302591 -4.736071671874 0.349488416272 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 -0.218637302591 -4.736071671874 0.349488416272 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 3.849580083867 -2.404021343054 0.393761222452 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 3.849580083867 -2.404021343054 0.393761222452 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 2.572025562916 1.439993744512 2.514572406005 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 2.572025562916 1.439993744512 2.514572406005 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -0.218637516623 4.736071662565 -0.349488413612 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 -0.218637516623 4.736071662565 -0.349488413612 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 3.849579973371 2.404021513082 -0.393761228264 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 3.849579973371 2.404021513082 -0.393761228264 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 2.572025624262 -1.439993629874 -2.514572407816 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 2.572025624262 -1.439993629874 -2.514572407816 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 218.5609761194 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.42D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "H:\Computation TS\Excercie_2\Ex_2_cyclohexadiene_B3LYP_2.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=17066812. 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) = -233.418911872 A.U. after 1 cycles NFock= 1 Conv=0.12D-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=17015245. 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 6.77D+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 8.15D-01. 42 vectors produced by pass 2 Test12= 4.11D-15 2.22D-09 XBig12= 7.59D-02 7.04D-02. 42 vectors produced by pass 3 Test12= 4.11D-15 2.22D-09 XBig12= 1.12D-04 1.99D-03. 42 vectors produced by pass 4 Test12= 4.11D-15 2.22D-09 XBig12= 7.93D-08 5.50D-05. 20 vectors produced by pass 5 Test12= 4.11D-15 2.22D-09 XBig12= 4.70D-11 1.13D-06. 3 vectors produced by pass 6 Test12= 4.11D-15 2.22D-09 XBig12= 4.16D-14 3.48D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 233 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 -10.18128 -10.18128 -10.17874 Alpha occ. eigenvalues -- -10.17843 -0.83032 -0.73482 -0.73433 -0.61257 Alpha occ. eigenvalues -- -0.58238 -0.50040 -0.48285 -0.43743 -0.41427 Alpha occ. eigenvalues -- -0.40956 -0.38583 -0.36472 -0.32812 -0.31320 Alpha occ. eigenvalues -- -0.29944 -0.20554 Alpha virt. eigenvalues -- -0.01711 0.08741 0.09760 0.13980 0.14121 Alpha virt. eigenvalues -- 0.15344 0.16856 0.17389 0.19452 0.21215 Alpha virt. eigenvalues -- 0.23454 0.25638 0.26988 0.34213 0.40890 Alpha virt. eigenvalues -- 0.48237 0.48784 0.53098 0.55217 0.58233 Alpha virt. eigenvalues -- 0.58619 0.60159 0.60877 0.63739 0.64308 Alpha virt. eigenvalues -- 0.64833 0.66196 0.72455 0.73461 0.76570 Alpha virt. eigenvalues -- 0.83398 0.85022 0.85167 0.86527 0.87668 Alpha virt. eigenvalues -- 0.90948 0.91247 0.94335 0.95276 0.96498 Alpha virt. eigenvalues -- 1.06332 1.06650 1.08637 1.16667 1.25076 Alpha virt. eigenvalues -- 1.34536 1.38595 1.41098 1.50858 1.51744 Alpha virt. eigenvalues -- 1.57898 1.59850 1.70370 1.72759 1.85289 Alpha virt. eigenvalues -- 1.86100 1.90209 1.93357 1.94360 2.00715 Alpha virt. eigenvalues -- 2.03641 2.05497 2.18141 2.18777 2.22655 Alpha virt. eigenvalues -- 2.23829 2.32795 2.38335 2.38947 2.52027 Alpha virt. eigenvalues -- 2.53031 2.55997 2.60914 2.67932 2.69186 Alpha virt. eigenvalues -- 2.74447 2.94596 3.17490 4.09921 4.16097 Alpha virt. eigenvalues -- 4.17207 4.37330 4.38662 4.60242 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18492 -10.18472 -10.18128 -10.18128 -10.17874 1 1 C 1S 0.00112 -0.00184 0.11374 -0.10150 0.69262 2 2S -0.00011 -0.00020 0.00516 -0.00470 0.03442 3 2PX -0.00011 -0.00001 -0.00022 0.00023 0.00009 4 2PY 0.00001 0.00005 -0.00003 0.00019 0.00008 5 2PZ 0.00000 0.00005 -0.00003 0.00000 0.00000 6 3S 0.00037 0.00226 0.00254 -0.00299 -0.00823 7 3PX 0.00016 0.00101 0.00165 -0.00203 -0.00130 8 3PY 0.00034 -0.00138 0.00028 -0.00033 -0.00074 9 3PZ -0.00002 0.00014 0.00023 -0.00018 -0.00014 10 4XX 0.00000 -0.00005 -0.00123 0.00114 -0.00652 11 4YY 0.00001 0.00000 -0.00129 0.00114 -0.00680 12 4ZZ -0.00011 -0.00004 -0.00124 0.00107 -0.00677 13 4XY 0.00004 0.00000 -0.00007 0.00000 0.00006 14 4XZ 0.00001 -0.00003 0.00000 -0.00001 0.00004 15 4YZ -0.00001 0.00002 0.00001 -0.00001 0.00003 16 2 C 1S 0.00112 0.00184 0.11374 0.10151 0.69262 17 2S -0.00011 0.00020 0.00516 0.00470 0.03442 18 2PX -0.00011 0.00001 -0.00022 -0.00023 0.00009 19 2PY -0.00001 0.00005 0.00003 0.00019 -0.00008 20 2PZ 0.00000 0.00005 0.00003 0.00000 0.00000 21 3S 0.00037 -0.00226 0.00254 0.00299 -0.00823 22 3PX 0.00016 -0.00101 0.00165 0.00203 -0.00130 23 3PY -0.00034 -0.00138 -0.00028 -0.00033 0.00074 24 3PZ 0.00002 0.00014 -0.00023 -0.00018 0.00014 25 4XX 0.00000 0.00005 -0.00123 -0.00114 -0.00652 26 4YY 0.00001 0.00000 -0.00129 -0.00114 -0.00680 27 4ZZ -0.00011 0.00004 -0.00124 -0.00107 -0.00677 28 4XY -0.00004 0.00000 0.00007 0.00000 -0.00006 29 4XZ -0.00001 -0.00003 0.00000 -0.00001 -0.00004 30 4YZ -0.00001 -0.00002 0.00001 0.00001 0.00003 31 3 C 1S 0.02271 0.02480 0.69231 0.69416 -0.11409 32 2S 0.00084 0.00113 0.03444 0.03454 -0.00615 33 2PX -0.00013 -0.00007 0.00007 0.00010 0.00020 34 2PY -0.00013 0.00001 0.00011 0.00011 -0.00021 35 2PZ 0.00001 0.00003 -0.00002 -0.00005 0.00002 36 3S 0.00313 0.00423 -0.01049 -0.01073 0.00523 37 3PX 0.00192 0.00161 0.00001 -0.00002 -0.00117 38 3PY 0.00130 0.00170 -0.00188 -0.00162 0.00154 39 3PZ -0.00036 -0.00042 0.00038 0.00025 -0.00013 40 4XX -0.00050 -0.00047 -0.00638 -0.00647 0.00087 41 4YY -0.00030 -0.00034 -0.00646 -0.00648 0.00094 42 4ZZ -0.00041 -0.00031 -0.00665 -0.00665 0.00096 43 4XY -0.00007 -0.00012 -0.00011 -0.00008 0.00001 44 4XZ 0.00003 0.00006 -0.00001 -0.00003 0.00002 45 4YZ 0.00005 -0.00004 -0.00001 -0.00002 -0.00001 46 4 C 1S 0.70174 0.70184 -0.02280 -0.02494 0.00257 47 2S 0.03531 0.03572 -0.00137 -0.00125 0.00008 48 2PX -0.00008 -0.00004 0.00019 0.00010 0.00006 49 2PY -0.00001 0.00005 -0.00006 0.00013 0.00001 50 2PZ -0.00004 0.00003 0.00000 -0.00012 0.00002 51 3S -0.01091 -0.01836 0.00280 0.00302 -0.00067 52 3PX 0.00104 0.00116 -0.00164 -0.00116 0.00021 53 3PY 0.00112 -0.00207 -0.00003 -0.00056 0.00004 54 3PZ 0.00020 -0.00101 -0.00014 0.00065 -0.00015 55 4XX -0.00642 -0.00622 -0.00002 0.00001 0.00004 56 4YY -0.00661 -0.00608 0.00003 0.00005 0.00001 57 4ZZ -0.00634 -0.00616 0.00013 0.00021 -0.00004 58 4XY -0.00006 -0.00002 -0.00014 -0.00010 0.00004 59 4XZ 0.00003 0.00006 0.00006 0.00004 -0.00003 60 4YZ -0.00012 0.00003 0.00006 0.00002 -0.00002 61 5 C 1S 0.70174 -0.70184 -0.02280 0.02493 0.00257 62 2S 0.03531 -0.03572 -0.00137 0.00125 0.00008 63 2PX -0.00008 0.00004 0.00019 -0.00010 0.00006 64 2PY 0.00001 0.00005 0.00006 0.00013 -0.00001 65 2PZ 0.00004 0.00003 0.00000 -0.00012 -0.00002 66 3S -0.01091 0.01836 0.00280 -0.00302 -0.00067 67 3PX 0.00104 -0.00116 -0.00164 0.00116 0.00021 68 3PY -0.00112 -0.00207 0.00003 -0.00056 -0.00004 69 3PZ -0.00020 -0.00101 0.00014 0.00065 0.00015 70 4XX -0.00642 0.00622 -0.00002 -0.00001 0.00004 71 4YY -0.00661 0.00608 0.00003 -0.00005 0.00001 72 4ZZ -0.00634 0.00616 0.00013 -0.00021 -0.00004 73 4XY 0.00006 -0.00002 0.00014 -0.00010 -0.00004 74 4XZ -0.00003 0.00006 -0.00006 0.00004 0.00003 75 4YZ -0.00012 -0.00003 0.00006 -0.00002 -0.00002 76 6 C 1S 0.02271 -0.02480 0.69233 -0.69414 -0.11409 77 2S 0.00084 -0.00113 0.03444 -0.03453 -0.00615 78 2PX -0.00013 0.00007 0.00007 -0.00010 0.00020 79 2PY 0.00013 0.00001 -0.00011 0.00011 0.00021 80 2PZ -0.00001 0.00003 0.00002 -0.00005 -0.00002 81 3S 0.00313 -0.00423 -0.01049 0.01073 0.00523 82 3PX 0.00192 -0.00161 0.00001 0.00002 -0.00117 83 3PY -0.00130 0.00170 0.00188 -0.00162 -0.00154 84 3PZ 0.00036 -0.00042 -0.00038 0.00025 0.00013 85 4XX -0.00050 0.00047 -0.00638 0.00647 0.00087 86 4YY -0.00030 0.00034 -0.00646 0.00648 0.00094 87 4ZZ -0.00041 0.00031 -0.00665 0.00665 0.00096 88 4XY 0.00007 -0.00012 0.00011 -0.00008 -0.00001 89 4XZ -0.00003 0.00006 0.00001 -0.00003 -0.00002 90 4YZ 0.00005 0.00004 -0.00001 0.00002 -0.00001 91 7 H 1S -0.00004 0.00007 -0.00006 0.00002 -0.00031 92 2S 0.00013 0.00033 0.00051 -0.00041 0.00116 93 8 H 1S -0.00004 -0.00007 -0.00006 -0.00002 -0.00031 94 2S 0.00013 -0.00033 0.00051 0.00041 0.00116 95 9 H 1S -0.00007 -0.00005 -0.00031 -0.00028 0.00003 96 2S 0.00037 0.00020 0.00095 0.00109 0.00008 97 10 H 1S -0.00008 0.00015 0.00000 -0.00009 0.00002 98 2S 0.00174 0.00209 0.00044 -0.00025 0.00012 99 11 H 1S -0.00006 -0.00022 -0.00025 0.00008 0.00000 100 2S 0.00211 -0.00196 0.00015 -0.00040 -0.00006 101 12 H 1S -0.00007 0.00005 -0.00031 0.00028 0.00003 102 2S 0.00037 -0.00020 0.00095 -0.00109 0.00008 103 13 H 1S -0.00008 -0.00015 0.00000 0.00009 0.00002 104 2S 0.00174 -0.00209 0.00044 0.00025 0.00012 105 14 H 1S -0.00006 0.00022 -0.00025 -0.00008 0.00000 106 2S 0.00211 0.00196 0.00015 0.00040 -0.00006 6 7 8 9 10 O O O O O Eigenvalues -- -10.17843 -0.83032 -0.73482 -0.73433 -0.61257 1 1 C 1S 0.69476 -0.09472 0.10589 0.07316 -0.07804 2 2S 0.03505 0.18077 -0.20690 -0.14546 0.15889 3 2PX 0.00018 0.05350 0.00091 -0.06342 0.00987 4 2PY -0.00030 -0.02014 0.03760 -0.08558 0.09619 5 2PZ 0.00005 0.00799 -0.00638 0.00081 -0.01615 6 3S -0.01718 0.11809 -0.15157 -0.09249 0.11541 7 3PX -0.00370 0.00463 0.00865 0.01138 -0.02713 8 3PY 0.00300 -0.00393 0.00713 -0.02163 0.03018 9 3PZ -0.00070 0.00060 -0.00036 0.00231 -0.00820 10 4XX -0.00623 0.00269 0.00132 -0.00646 0.00334 11 4YY -0.00607 0.00294 -0.00518 0.00708 -0.00683 12 4ZZ -0.00651 -0.01015 0.01031 0.00654 -0.00636 13 4XY 0.00015 0.00048 0.00095 -0.00506 -0.00048 14 4XZ -0.00001 0.00140 -0.00130 -0.00131 0.00073 15 4YZ -0.00008 -0.00181 0.00267 -0.00033 0.00010 16 2 C 1S -0.69476 -0.09472 0.10589 -0.07316 0.07804 17 2S -0.03505 0.18077 -0.20690 0.14546 -0.15889 18 2PX -0.00018 0.05350 0.00091 0.06342 -0.00987 19 2PY -0.00030 0.02014 -0.03760 -0.08558 0.09619 20 2PZ 0.00005 -0.00799 0.00638 0.00081 -0.01615 21 3S 0.01718 0.11809 -0.15157 0.09249 -0.11541 22 3PX 0.00370 0.00463 0.00865 -0.01138 0.02713 23 3PY 0.00300 0.00393 -0.00713 -0.02163 0.03018 24 3PZ -0.00070 -0.00060 0.00036 0.00231 -0.00820 25 4XX 0.00623 0.00269 0.00132 0.00646 -0.00334 26 4YY 0.00607 0.00294 -0.00518 -0.00708 0.00683 27 4ZZ 0.00651 -0.01015 0.01031 -0.00654 0.00636 28 4XY 0.00015 -0.00048 -0.00095 -0.00506 -0.00048 29 4XZ -0.00001 -0.00140 0.00130 -0.00131 0.00073 30 4YZ 0.00008 -0.00181 0.00267 0.00033 -0.00010 31 3 C 1S 0.10186 -0.09271 0.01519 -0.12679 0.01449 32 2S 0.00550 0.17663 -0.02993 0.24689 -0.02807 33 2PX -0.00015 -0.01119 0.10978 -0.02206 0.16967 34 2PY 0.00014 0.05461 -0.01063 0.02039 -0.00572 35 2PZ 0.00001 -0.00629 -0.01062 -0.00578 -0.03167 36 3S -0.00799 0.11312 -0.02379 0.19779 -0.04087 37 3PX 0.00095 0.00119 0.01982 0.00003 0.04194 38 3PY -0.00296 0.00356 -0.00227 -0.00034 -0.00748 39 3PZ 0.00020 -0.00043 -0.00185 -0.00085 -0.00809 40 4XX -0.00065 0.00303 0.00194 0.00255 0.00213 41 4YY -0.00076 0.00222 -0.00019 0.00092 -0.00025 42 4ZZ -0.00087 -0.00972 0.00191 -0.01192 0.00209 43 4XY -0.00005 -0.00075 0.00968 -0.00131 0.00816 44 4XZ -0.00003 -0.00183 -0.00154 -0.00233 -0.00231 45 4YZ -0.00001 -0.00156 -0.00077 -0.00205 -0.00182 46 4 C 1S -0.00186 -0.08894 -0.11096 -0.06272 -0.10245 47 2S -0.00027 0.16567 0.21507 0.12107 0.20646 48 2PX -0.00004 -0.03693 0.02490 -0.04252 0.01910 49 2PY 0.00000 0.01987 0.04045 -0.06396 -0.09801 50 2PZ -0.00001 0.01382 0.01052 0.00032 -0.04015 51 3S 0.00313 0.13095 0.18364 0.10490 0.20506 52 3PX -0.00096 -0.00843 0.01144 -0.00690 0.00975 53 3PY 0.00038 0.00474 0.00567 -0.01380 -0.03514 54 3PZ 0.00051 -0.00131 0.00140 -0.00217 -0.01682 55 4XX -0.00009 0.00171 -0.00510 0.00599 0.00011 56 4YY -0.00005 0.00109 0.00325 -0.00634 -0.01019 57 4ZZ -0.00003 -0.00287 0.00019 -0.00083 0.00339 58 4XY 0.00000 0.00029 -0.00218 0.00385 -0.00312 59 4XZ -0.00002 -0.00126 0.00145 -0.00135 0.00163 60 4YZ 0.00004 0.00109 0.00195 -0.00305 -0.00532 61 5 C 1S 0.00186 -0.08894 -0.11096 0.06272 0.10245 62 2S 0.00027 0.16567 0.21507 -0.12107 -0.20646 63 2PX 0.00004 -0.03693 0.02490 0.04252 -0.01910 64 2PY 0.00000 -0.01987 -0.04045 -0.06396 -0.09801 65 2PZ -0.00001 -0.01382 -0.01052 0.00032 -0.04015 66 3S -0.00313 0.13095 0.18364 -0.10490 -0.20506 67 3PX 0.00096 -0.00843 0.01144 0.00690 -0.00975 68 3PY 0.00038 -0.00474 -0.00567 -0.01380 -0.03514 69 3PZ 0.00051 0.00131 -0.00140 -0.00217 -0.01682 70 4XX 0.00009 0.00171 -0.00510 -0.00599 -0.00011 71 4YY 0.00005 0.00109 0.00325 0.00634 0.01019 72 4ZZ 0.00003 -0.00287 0.00019 0.00083 -0.00339 73 4XY 0.00000 -0.00029 0.00218 0.00385 -0.00312 74 4XZ -0.00002 0.00126 -0.00145 -0.00135 0.00163 75 4YZ -0.00004 0.00109 0.00195 0.00305 0.00532 76 6 C 1S -0.10186 -0.09271 0.01519 0.12679 -0.01449 77 2S -0.00550 0.17663 -0.02993 -0.24689 0.02807 78 2PX 0.00015 -0.01119 0.10978 0.02206 -0.16967 79 2PY 0.00014 -0.05461 0.01063 0.02039 -0.00572 80 2PZ 0.00001 0.00629 0.01062 -0.00578 -0.03167 81 3S 0.00799 0.11312 -0.02379 -0.19779 0.04087 82 3PX -0.00095 0.00119 0.01982 -0.00003 -0.04194 83 3PY -0.00296 -0.00356 0.00227 -0.00034 -0.00748 84 3PZ 0.00020 0.00043 0.00185 -0.00085 -0.00809 85 4XX 0.00065 0.00303 0.00194 -0.00255 -0.00213 86 4YY 0.00076 0.00222 -0.00019 -0.00092 0.00025 87 4ZZ 0.00087 -0.00972 0.00191 0.01192 -0.00209 88 4XY -0.00005 0.00075 -0.00968 -0.00131 0.00816 89 4XZ -0.00003 0.00183 0.00154 -0.00233 -0.00231 90 4YZ 0.00001 -0.00156 -0.00077 0.00205 0.00182 91 7 H 1S -0.00029 0.03726 -0.06327 -0.04174 0.07658 92 2S 0.00046 0.00411 -0.01426 -0.00204 0.02253 93 8 H 1S 0.00029 0.03726 -0.06327 0.04174 -0.07658 94 2S -0.00046 0.00411 -0.01426 0.00204 -0.02253 95 9 H 1S -0.00006 0.03672 -0.00650 0.07585 -0.00979 96 2S -0.00021 0.00377 -0.00150 0.01736 -0.00454 97 10 H 1S -0.00007 0.04002 0.07234 0.03993 0.09785 98 2S -0.00016 0.00579 0.01531 0.00892 0.03809 99 11 H 1S 0.00009 0.04333 0.06717 -0.03748 -0.09614 100 2S -0.00010 0.00153 0.01503 -0.00566 -0.03500 101 12 H 1S 0.00006 0.03672 -0.00650 -0.07585 0.00979 102 2S 0.00021 0.00377 -0.00150 -0.01736 0.00454 103 13 H 1S 0.00007 0.04002 0.07234 -0.03993 -0.09785 104 2S 0.00016 0.00579 0.01531 -0.00892 -0.03809 105 14 H 1S -0.00009 0.04333 0.06717 0.03748 0.09614 106 2S 0.00010 0.00153 0.01503 0.00566 0.03500 11 12 13 14 15 O O O O O Eigenvalues -- -0.58238 -0.50040 -0.48285 -0.43743 -0.41427 1 1 C 1S 0.05787 0.00560 -0.06298 0.02964 0.00779 2 2S -0.11980 -0.01183 0.13234 -0.05836 -0.01357 3 2PX 0.13459 0.19485 -0.08085 0.10986 -0.15816 4 2PY 0.14376 -0.10993 0.06823 -0.02102 -0.22252 5 2PZ -0.00803 0.02666 -0.00181 0.07401 0.02815 6 3S -0.09809 -0.01758 0.11924 -0.09696 -0.01674 7 3PX 0.05081 0.06871 -0.05138 0.02026 -0.06039 8 3PY 0.03556 -0.03500 0.02467 -0.00015 -0.08068 9 3PZ -0.00030 0.00776 0.00009 0.03212 0.01111 10 4XX 0.00362 -0.00226 0.00445 -0.00392 -0.00124 11 4YY -0.00408 -0.00214 -0.00883 0.00341 0.00362 12 4ZZ 0.00435 -0.00015 -0.00409 0.00326 0.00103 13 4XY 0.00691 -0.00126 -0.00955 0.01039 -0.00194 14 4XZ -0.00089 -0.00036 0.00405 0.00107 0.00080 15 4YZ 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-0.00075 -0.04235 32 2S -0.03658 0.17423 -0.02885 0.20469 0.07118 33 2PX -0.14508 -0.26493 0.33604 -0.40732 -0.19730 34 2PY 0.19885 0.19957 -0.07904 0.19572 0.08635 35 2PZ -0.01228 -0.01304 -0.02647 0.02101 0.00514 36 3S 2.46998 1.09083 -0.24734 0.62009 1.60216 37 3PX -0.07867 -0.46491 1.06728 -1.32640 0.20357 38 3PY 0.93127 0.43687 -0.04527 -0.01371 0.79285 39 3PZ -0.17283 -0.04091 -0.09425 0.26720 -0.12217 40 4XX 0.20733 0.69292 0.20753 0.12670 0.60749 41 4YY 0.20387 -0.40999 -0.35478 0.05608 -0.49057 42 4ZZ -0.36963 -0.37156 0.02402 -0.08759 -0.19476 43 4XY -0.02914 -0.36438 0.71636 -0.67277 0.03182 44 4XZ -0.01007 0.02198 -0.13996 0.04594 -0.16766 45 4YZ -0.12062 0.02325 0.00454 0.10219 0.02277 46 4 C 1S -0.02142 0.01296 0.04021 -0.00247 0.04093 47 2S 0.13741 -0.05118 -0.06129 0.00528 0.03379 48 2PX 0.10114 0.07693 0.18149 -0.12325 0.11875 49 2PY 0.24723 0.08380 0.09268 -0.14704 0.06040 50 2PZ 0.05278 -0.02015 -0.04129 -0.00252 -0.03274 51 3S -0.26338 -0.13123 -0.78769 0.30383 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4ZZ 0.13352 0.13025 0.18106 0.00177 -0.12511 73 4XY -0.09433 0.18076 0.34377 0.14869 -0.35469 74 4XZ 0.10000 -0.11251 -0.20294 -0.08920 0.04021 75 4YZ -0.35711 0.17955 0.05322 0.18034 -0.00546 76 6 C 1S 0.05540 -0.04867 -0.01040 0.00075 0.04235 77 2S 0.03658 0.17423 -0.02885 -0.20469 -0.07118 78 2PX 0.14508 -0.26493 0.33604 0.40732 0.19730 79 2PY 0.19885 -0.19957 0.07904 0.19572 0.08635 80 2PZ -0.01228 0.01304 0.02647 0.02101 0.00514 81 3S -2.46998 1.09083 -0.24734 -0.62009 -1.60216 82 3PX 0.07867 -0.46491 1.06728 1.32640 -0.20357 83 3PY 0.93127 -0.43687 0.04527 -0.01371 0.79285 84 3PZ -0.17283 0.04091 0.09425 0.26720 -0.12217 85 4XX -0.20733 0.69292 0.20753 -0.12670 -0.60749 86 4YY -0.20387 -0.40999 -0.35478 -0.05608 0.49057 87 4ZZ 0.36963 -0.37156 0.02402 0.08759 0.19476 88 4XY -0.02914 0.36438 -0.71636 -0.67277 0.03182 89 4XZ -0.01007 -0.02198 0.13996 0.04594 -0.16766 90 4YZ 0.12062 0.02325 0.00454 -0.10219 -0.02277 91 7 H 1S -0.07208 -0.08629 -0.15646 0.02818 0.29325 92 2S 0.27400 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-0.04557 -0.14528 0.06797 0.10166 0.06251 5 2PZ 0.00596 0.00226 0.00575 0.00666 -0.03071 6 3S 0.62374 -0.40993 -0.88282 -0.77979 1.70169 7 3PX -0.03368 -0.00592 -0.25715 -0.25135 0.31455 8 3PY 0.02298 0.16195 -0.04601 -0.03369 -0.16259 9 3PZ -0.00461 -0.00351 -0.04075 -0.03647 0.05839 10 4XX -1.12497 0.42554 0.75035 0.44641 -1.00282 11 4YY -0.99224 0.60424 0.59778 0.35785 -1.16254 12 4ZZ -1.08017 0.55318 0.67230 0.29697 -0.90421 13 4XY 0.00402 -0.05636 0.08099 0.12157 -0.10933 14 4XZ -0.00990 0.00127 0.00351 0.01644 0.01258 15 4YZ -0.02032 -0.02239 0.02345 0.01155 0.02996 16 2 C 1S -0.27963 -0.13919 0.17575 0.08569 0.24333 17 2S 1.84344 0.90976 -0.92896 -0.44108 -1.43541 18 2PX 0.00396 0.10345 0.15546 0.14678 0.11659 19 2PY 0.04557 -0.14528 -0.06797 -0.10166 0.06251 20 2PZ -0.00596 0.00226 -0.00575 -0.00666 -0.03071 21 3S 0.62374 0.40993 -0.88282 -0.77979 -1.70169 22 3PX -0.03368 0.00592 -0.25715 -0.25135 -0.31455 23 3PY -0.02298 0.16195 0.04601 0.03369 -0.16259 24 3PZ 0.00461 -0.00351 0.04075 0.03647 0.05839 25 4XX -1.12497 -0.42554 0.75035 0.44641 1.00282 26 4YY -0.99224 -0.60424 0.59778 0.35785 1.16254 27 4ZZ -1.08017 -0.55318 0.67230 0.29697 0.90421 28 4XY -0.00402 -0.05636 -0.08099 -0.12157 -0.10933 29 4XZ 0.00990 0.00127 -0.00351 -0.01644 0.01258 30 4YZ -0.02032 0.02239 0.02345 0.01155 -0.02996 31 3 C 1S -0.15423 -0.29764 -0.15022 -0.26763 -0.04993 32 2S 1.08275 1.85280 0.85751 1.52954 0.18194 33 2PX -0.09429 -0.00880 0.16063 0.03694 0.17079 34 2PY 0.06784 -0.04938 -0.06607 -0.14315 -0.07328 35 2PZ -0.00089 0.01148 -0.00393 0.01663 -0.01551 36 3S 0.22230 0.87025 0.68219 1.81964 0.47888 37 3PX 0.00211 -0.00410 -0.24112 0.06700 -0.25750 38 3PY -0.02901 0.03266 0.14487 0.44801 0.17134 39 3PZ -0.01189 -0.00614 -0.02046 -0.08175 0.02369 40 4XX -0.52891 -1.15413 -0.59309 -1.26208 -0.25502 41 4YY -0.60130 -1.15795 -0.61157 -1.03246 -0.19082 42 4ZZ -0.59618 -1.15499 -0.55077 -1.00191 -0.15761 43 4XY -0.04328 0.03134 0.15124 0.00858 0.14817 44 4XZ -0.00964 0.00203 -0.02212 0.02881 -0.01503 45 4YZ -0.00280 0.00713 -0.03446 0.01930 0.00297 46 4 C 1S -0.09182 -0.10198 -0.27309 0.21538 -0.24994 47 2S 0.56274 0.45019 1.48976 -1.14852 1.36345 48 2PX -0.04827 -0.04791 0.01424 -0.08877 0.02109 49 2PY 0.00805 -0.06553 0.01956 -0.02438 -0.06179 50 2PZ 0.00275 0.02216 0.01154 0.00910 -0.02084 51 3S 0.30115 0.59238 1.05837 -1.36810 1.65952 52 3PX 0.09426 0.02885 0.00747 0.27254 0.00209 53 3PY -0.08626 0.16052 -0.09274 0.05034 0.12195 54 3PZ 0.07184 -0.04362 -0.03896 0.06535 0.01082 55 4XX -0.31970 -0.24234 -1.00337 0.93026 -0.91209 56 4YY -0.31004 -0.37257 -0.91112 0.77930 -1.07318 57 4ZZ -0.35848 -0.38354 -1.05724 0.78602 -0.94061 58 4XY 0.04584 0.07324 0.03003 0.10513 -0.00160 59 4XZ -0.01899 -0.03493 -0.02542 -0.04737 -0.00440 60 4YZ 0.00736 -0.03446 0.03374 -0.07517 -0.06835 61 5 C 1S -0.09182 0.10198 -0.27309 0.21538 0.24994 62 2S 0.56274 -0.45019 1.48976 -1.14852 -1.36345 63 2PX -0.04827 0.04791 0.01424 -0.08877 -0.02109 64 2PY -0.00805 -0.06553 -0.01956 0.02438 -0.06179 65 2PZ -0.00275 0.02216 -0.01154 -0.00910 -0.02084 66 3S 0.30115 -0.59238 1.05837 -1.36810 -1.65952 67 3PX 0.09426 -0.02885 0.00747 0.27254 -0.00209 68 3PY 0.08626 0.16052 0.09274 -0.05034 0.12195 69 3PZ -0.07184 -0.04362 0.03896 -0.06535 0.01082 70 4XX -0.31970 0.24234 -1.00337 0.93026 0.91209 71 4YY -0.31004 0.37257 -0.91112 0.77930 1.07318 72 4ZZ -0.35848 0.38354 -1.05724 0.78602 0.94061 73 4XY -0.04584 0.07324 -0.03003 -0.10513 -0.00160 74 4XZ 0.01899 -0.03493 0.02542 0.04737 -0.00440 75 4YZ 0.00736 0.03446 0.03374 -0.07517 0.06835 76 6 C 1S -0.15423 0.29764 -0.15022 -0.26763 0.04993 77 2S 1.08275 -1.85280 0.85751 1.52954 -0.18194 78 2PX -0.09429 0.00880 0.16063 0.03694 -0.17079 79 2PY -0.06784 -0.04938 0.06607 0.14315 -0.07328 80 2PZ 0.00089 0.01148 0.00393 -0.01663 -0.01551 81 3S 0.22230 -0.87025 0.68219 1.81964 -0.47888 82 3PX 0.00211 0.00410 -0.24112 0.06700 0.25750 83 3PY 0.02901 0.03266 -0.14487 -0.44801 0.17134 84 3PZ 0.01189 -0.00614 0.02046 0.08175 0.02369 85 4XX -0.52891 1.15413 -0.59309 -1.26208 0.25502 86 4YY -0.60130 1.15795 -0.61157 -1.03246 0.19082 87 4ZZ -0.59618 1.15499 -0.55077 -1.00191 0.15761 88 4XY 0.04328 0.03134 -0.15124 -0.00858 0.14817 89 4XZ 0.00964 0.00203 0.02212 -0.02881 -0.01503 90 4YZ -0.00280 -0.00713 -0.03446 0.01930 -0.00297 91 7 H 1S 0.12890 -0.05295 -0.06415 -0.03156 0.06773 92 2S -0.24046 0.07153 0.06757 0.04230 -0.14236 93 8 H 1S 0.12890 0.05295 -0.06415 -0.03156 -0.06773 94 2S -0.24046 -0.07153 0.06757 0.04230 0.14236 95 9 H 1S 0.07922 0.12058 0.07728 0.08244 0.02683 96 2S -0.12292 -0.22120 -0.09179 -0.12081 -0.00691 97 10 H 1S 0.02288 0.02419 0.08231 -0.04595 0.02847 98 2S -0.15973 -0.08200 -0.26727 0.14748 -0.26726 99 11 H 1S 0.06571 -0.01927 0.09783 0.00334 -0.02178 100 2S -0.09994 0.17780 -0.32740 0.21302 0.29340 101 12 H 1S 0.07922 -0.12058 0.07728 0.08244 -0.02683 102 2S -0.12292 0.22120 -0.09179 -0.12081 0.00691 103 13 H 1S 0.02288 -0.02419 0.08231 -0.04595 -0.02847 104 2S -0.15973 0.08200 -0.26727 0.14748 0.26726 105 14 H 1S 0.06571 0.01927 0.09783 0.00334 0.02178 106 2S -0.09994 -0.17780 -0.32740 0.21302 -0.29340 106 V Eigenvalues -- 4.60242 1 1 C 1S 0.20181 2 2S -1.09517 3 2PX 0.15666 4 2PY -0.02337 5 2PZ 0.01228 6 3S -2.08012 7 3PX -0.55752 8 3PY 0.36124 9 3PZ -0.08320 10 4XX 0.86512 11 4YY 1.01231 12 4ZZ 0.71546 13 4XY 0.14876 14 4XZ -0.00524 15 4YZ -0.04613 16 2 C 1S -0.20181 17 2S 1.09517 18 2PX -0.15666 19 2PY -0.02337 20 2PZ 0.01228 21 3S 2.08012 22 3PX 0.55752 23 3PY 0.36124 24 3PZ -0.08320 25 4XX -0.86512 26 4YY -1.01231 27 4ZZ -0.71546 28 4XY 0.14876 29 4XZ -0.00524 30 4YZ 0.04613 31 3 C 1S 0.16089 32 2S -0.92108 33 2PX -0.09238 34 2PY 0.11559 35 2PZ -0.00896 36 3S -1.89204 37 3PX -0.06217 38 3PY -0.49220 39 3PZ 0.07187 40 4XX 0.91519 41 4YY 0.65584 42 4ZZ 0.57211 43 4XY -0.01871 44 4XZ -0.06603 45 4YZ 0.00214 46 4 C 1S -0.24732 47 2S 1.28129 48 2PX 0.05883 49 2PY -0.01889 50 2PZ -0.04634 51 3S 2.45931 52 3PX -0.23203 53 3PY 0.19084 54 3PZ 0.16296 55 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1S 0.00020 -0.00046 -0.00741 0.00000 0.00047 106 2S 0.00213 -0.00766 -0.02222 0.00047 0.00576 101 102 103 104 105 101 12 H 1S 0.21637 102 2S 0.11352 0.15729 103 13 H 1S -0.00001 -0.00064 0.21525 104 2S -0.00067 -0.00284 0.11367 0.15703 105 14 H 1S 0.00000 0.00000 -0.00002 -0.00090 0.21337 106 2S 0.00000 0.00003 -0.00118 -0.00487 0.11382 106 106 2S 0.16548 Gross orbital populations: 1 1 1 C 1S 1.99184 2 2S 0.70864 3 2PX 0.75978 4 2PY 0.73306 5 2PZ 0.57774 6 3S 0.50231 7 3PX 0.20188 8 3PY 0.20061 9 3PZ 0.43060 10 4XX 0.01005 11 4YY 0.00173 12 4ZZ -0.02346 13 4XY 0.01195 14 4XZ 0.00384 15 4YZ 0.00534 16 2 C 1S 1.99184 17 2S 0.70864 18 2PX 0.75978 19 2PY 0.73306 20 2PZ 0.57774 21 3S 0.50231 22 3PX 0.20188 23 3PY 0.20061 24 3PZ 0.43060 25 4XX 0.01005 26 4YY 0.00173 27 4ZZ -0.02346 28 4XY 0.01195 29 4XZ 0.00384 30 4YZ 0.00534 31 3 C 1S 1.99186 32 2S 0.70786 33 2PX 0.74277 34 2PY 0.73833 35 2PZ 0.56638 36 3S 0.53291 37 3PX 0.18346 38 3PY 0.23508 39 3PZ 0.41582 40 4XX 0.00014 41 4YY 0.01411 42 4ZZ -0.02353 43 4XY 0.00951 44 4XZ 0.00646 45 4YZ 0.00195 46 4 C 1S 1.99208 47 2S 0.68029 48 2PX 0.70624 49 2PY 0.69363 50 2PZ 0.71189 51 3S 0.59795 52 3PX 0.30105 53 3PY 0.25606 54 3PZ 0.33246 55 4XX 0.00163 56 4YY -0.00285 57 4ZZ 0.00724 58 4XY 0.01051 59 4XZ 0.00561 60 4YZ 0.00492 61 5 C 1S 1.99208 62 2S 0.68029 63 2PX 0.70624 64 2PY 0.69363 65 2PZ 0.71189 66 3S 0.59795 67 3PX 0.30105 68 3PY 0.25606 69 3PZ 0.33246 70 4XX 0.00163 71 4YY -0.00285 72 4ZZ 0.00724 73 4XY 0.01051 74 4XZ 0.00561 75 4YZ 0.00492 76 6 C 1S 1.99186 77 2S 0.70786 78 2PX 0.74277 79 2PY 0.73833 80 2PZ 0.56638 81 3S 0.53291 82 3PX 0.18346 83 3PY 0.23508 84 3PZ 0.41582 85 4XX 0.00014 86 4YY 0.01411 87 4ZZ -0.02353 88 4XY 0.00951 89 4XZ 0.00646 90 4YZ 0.00195 91 7 H 1S 0.53343 92 2S 0.34384 93 8 H 1S 0.53343 94 2S 0.34384 95 9 H 1S 0.53225 96 2S 0.34174 97 10 H 1S 0.53050 98 2S 0.32998 99 11 H 1S 0.52574 100 2S 0.32476 101 12 H 1S 0.53225 102 2S 0.34174 103 13 H 1S 0.53050 104 2S 0.32998 105 14 H 1S 0.52574 106 2S 0.32476 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.826546 0.435981 -0.032211 -0.027372 -0.035436 0.665112 2 C 0.435981 4.826546 0.665112 -0.035436 -0.027372 -0.032211 3 C -0.032211 0.665112 4.934232 0.371965 -0.028051 -0.039849 4 C -0.027372 -0.035436 0.371965 5.031065 0.372944 -0.028051 5 C -0.035436 -0.027372 -0.028051 0.372944 5.031065 0.371965 6 C 0.665112 -0.032211 -0.039849 -0.028051 0.371965 4.934232 7 H 0.361585 -0.047882 0.005827 -0.000093 0.006482 -0.050021 8 H -0.047882 0.361585 -0.050021 0.006482 -0.000093 0.005827 9 H 0.005068 -0.035830 0.361438 -0.051529 0.003777 0.000278 10 H 0.000777 0.003142 -0.029602 0.364904 -0.032908 0.003799 11 H -0.007369 0.003809 0.001472 -0.036899 0.359874 -0.041263 12 H -0.035830 0.005068 0.000278 0.003777 -0.051529 0.361438 13 H 0.003142 0.000777 0.003799 -0.032908 0.364904 -0.029602 14 H 0.003809 -0.007369 -0.041263 0.359874 -0.036899 0.001472 7 8 9 10 11 12 1 C 0.361585 -0.047882 0.005068 0.000777 -0.007369 -0.035830 2 C -0.047882 0.361585 -0.035830 0.003142 0.003809 0.005068 3 C 0.005827 -0.050021 0.361438 -0.029602 0.001472 0.000278 4 C -0.000093 0.006482 -0.051529 0.364904 -0.036899 0.003777 5 C 0.006482 -0.000093 0.003777 -0.032908 0.359874 -0.051529 6 C -0.050021 0.005827 0.000278 0.003799 -0.041263 0.361438 7 H 0.614979 -0.005102 -0.000167 0.000009 -0.000178 -0.008025 8 H -0.005102 0.614979 -0.008025 -0.000148 0.000007 -0.000167 9 H -0.000167 -0.008025 0.600691 -0.004162 0.000035 0.000013 10 H 0.000009 -0.000148 -0.004162 0.599606 -0.006978 -0.000140 11 H -0.000178 0.000007 0.000035 -0.006978 0.606490 0.002543 12 H -0.008025 -0.000167 0.000013 -0.000140 0.002543 0.600691 13 H -0.000148 0.000009 -0.000140 -0.000081 -0.037742 -0.004162 14 H 0.000007 -0.000178 0.002543 -0.037742 0.006698 0.000035 13 14 1 C 0.003142 0.003809 2 C 0.000777 -0.007369 3 C 0.003799 -0.041263 4 C -0.032908 0.359874 5 C 0.364904 -0.036899 6 C -0.029602 0.001472 7 H -0.000148 0.000007 8 H 0.000009 -0.000178 9 H -0.000140 0.002543 10 H -0.000081 -0.037742 11 H -0.037742 0.006698 12 H -0.004162 0.000035 13 H 0.599606 -0.006978 14 H -0.006978 0.606490 Mulliken charges: 1 1 C -0.115919 2 C -0.115919 3 C -0.123125 4 C -0.298724 5 C -0.298724 6 C -0.123125 7 H 0.122730 8 H 0.122730 9 H 0.126011 10 H 0.139524 11 H 0.149503 12 H 0.126011 13 H 0.139524 14 H 0.149503 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006810 2 C 0.006810 3 C 0.002886 4 C -0.009697 5 C -0.009697 6 C 0.002886 APT charges: 1 1 C 0.000927 2 C 0.000927 3 C -0.029414 4 C 0.103924 5 C 0.103924 6 C -0.029414 7 H 0.001357 8 H 0.001357 9 H -0.002467 10 H -0.031001 11 H -0.043327 12 H -0.002467 13 H -0.031001 14 H -0.043327 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.002284 2 C 0.002284 3 C -0.031880 4 C 0.029596 5 C 0.029596 6 C -0.031880 Electronic spatial extent (au): = 508.2419 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3775 Y= 0.0000 Z= 0.0000 Tot= 0.3775 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2388 YY= -34.5692 ZZ= -38.5577 XY= 0.0000 XZ= 0.0000 YZ= -0.4012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5498 YY= 1.2194 ZZ= -2.7692 XY= 0.0000 XZ= 0.0000 YZ= -0.4012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.8049 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.2161 XXY= 0.0000 XXZ= 0.0000 XZZ= 2.6591 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.6674 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -305.8886 YYYY= -295.4447 ZZZZ= -60.8320 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -4.1372 ZZZX= 0.0000 ZZZY= 1.8236 XXYY= -102.0995 XXZZ= -65.2249 YYZZ= -67.0432 XXYZ= -3.0001 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.185609761194D+02 E-N=-9.769113935617D+02 KE= 2.310703017632D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.184920 15.882062 2 O -10.184717 15.887379 3 O -10.181283 15.879026 4 O -10.181279 15.879186 5 O -10.178744 15.878826 6 O -10.178428 15.886178 7 O -0.830316 1.419632 8 O -0.734816 1.480502 9 O -0.734333 1.570672 10 O -0.612571 1.422423 11 O -0.582385 1.404182 12 O -0.500403 0.933233 13 O -0.482852 1.204781 14 O -0.437429 1.017483 15 O -0.414272 1.375257 16 O -0.409563 1.201252 17 O -0.385825 1.195927 18 O -0.364717 1.090231 19 O -0.328124 1.372550 20 O -0.313204 1.333364 21 O -0.299444 1.035172 22 O -0.205541 1.185834 23 V -0.017105 1.275050 24 V 0.087415 1.264769 25 V 0.097600 0.948793 26 V 0.139795 0.930361 27 V 0.141214 1.058672 28 V 0.153443 0.988458 29 V 0.168560 1.270641 30 V 0.173890 1.208529 31 V 0.194521 1.184216 32 V 0.212148 1.077906 33 V 0.234541 1.426754 34 V 0.256380 1.641253 35 V 0.269877 1.467274 36 V 0.342131 1.413706 37 V 0.408895 1.816889 38 V 0.482373 1.628602 39 V 0.487835 1.517305 40 V 0.530976 1.953126 41 V 0.552171 1.763347 42 V 0.582335 1.938945 43 V 0.586189 2.105783 44 V 0.601589 2.225644 45 V 0.608771 2.045150 46 V 0.637386 2.140978 47 V 0.643076 2.561530 48 V 0.648331 1.998517 49 V 0.661960 2.269027 50 V 0.724547 2.229228 51 V 0.734608 2.176105 52 V 0.765701 2.541462 53 V 0.833980 2.578702 54 V 0.850221 2.671706 55 V 0.851674 2.756099 56 V 0.865269 2.638504 57 V 0.876678 2.647932 58 V 0.909485 2.725651 59 V 0.912473 2.524907 60 V 0.943353 2.608227 61 V 0.952761 2.654468 62 V 0.964984 2.506156 63 V 1.063316 2.192684 64 V 1.066504 2.232261 65 V 1.086374 2.133937 66 V 1.166672 2.259554 67 V 1.250756 2.325896 68 V 1.345360 2.443746 69 V 1.385948 2.442060 70 V 1.410980 2.481271 71 V 1.508578 2.637381 72 V 1.517438 2.712555 73 V 1.578980 2.734063 74 V 1.598500 2.740597 75 V 1.703699 2.741707 76 V 1.727592 3.076561 77 V 1.852888 3.098460 78 V 1.861000 3.120665 79 V 1.902088 3.181702 80 V 1.933571 3.448196 81 V 1.943596 3.337606 82 V 2.007151 3.402458 83 V 2.036411 3.319205 84 V 2.054975 3.426344 85 V 2.181407 3.483695 86 V 2.187770 3.600061 87 V 2.226552 3.577725 88 V 2.238289 3.487725 89 V 2.327946 3.649376 90 V 2.383354 3.764999 91 V 2.389470 3.743271 92 V 2.520275 3.898883 93 V 2.530306 4.099590 94 V 2.559966 3.895594 95 V 2.609144 4.085040 96 V 2.679317 4.302161 97 V 2.691861 4.552064 98 V 2.744468 4.443222 99 V 2.945961 4.824676 100 V 3.174899 4.902442 101 V 4.099212 10.157296 102 V 4.160965 10.201534 103 V 4.172067 10.226328 104 V 4.373299 10.217895 105 V 4.386616 10.231128 106 V 4.602416 10.324146 Total kinetic energy from orbitals= 2.310703017632D+02 Exact polarizability: 69.200 0.000 69.202 0.000 -1.586 34.742 Approx polarizability: 104.991 0.000 105.300 0.000 -2.449 51.102 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 --- -12.5874 -7.8228 -4.9389 -0.0010 -0.0008 -0.0004 Low frequencies --- 189.1907 300.9967 480.9311 Diagonal vibrational polarizability: 0.9949361 1.1421462 3.9889910 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 -- 189.1907 300.9962 480.9311 Red. masses -- 1.7772 2.2137 2.7301 Frc consts -- 0.0375 0.1182 0.3720 IR Inten -- 0.5318 0.7632 5.2747 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.09 -0.02 0.03 0.13 -0.11 0.11 -0.04 2 6 0.02 0.01 0.09 0.02 0.03 0.13 0.11 0.11 -0.04 3 6 0.02 0.01 0.05 0.00 0.00 -0.18 0.09 0.05 0.05 4 6 -0.04 0.05 -0.14 0.05 -0.01 0.04 0.13 -0.13 -0.07 5 6 -0.04 -0.05 0.14 -0.05 -0.01 0.04 -0.13 -0.13 -0.07 6 6 0.02 -0.01 -0.05 0.00 0.00 -0.18 -0.09 0.05 0.05 7 1 0.04 -0.04 -0.24 -0.04 -0.01 0.13 -0.17 0.06 0.15 8 1 0.04 0.04 0.24 0.04 -0.01 0.13 0.17 0.06 0.15 9 1 0.06 0.03 0.17 -0.05 -0.03 -0.45 -0.04 0.08 0.34 10 1 0.07 0.00 -0.41 -0.07 0.00 0.29 0.09 0.00 0.19 11 1 -0.29 -0.28 0.18 -0.34 -0.08 0.09 -0.31 -0.33 -0.03 12 1 0.06 -0.03 -0.17 0.05 -0.03 -0.45 0.04 0.08 0.34 13 1 0.07 0.00 0.41 0.07 0.00 0.29 -0.09 0.00 0.19 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 -- 519.3761 572.5833 674.7488 Red. masses -- 2.1597 5.4060 1.2804 Frc consts -- 0.3433 1.0443 0.3435 IR Inten -- 0.2282 0.1701 51.8368 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.17 -0.21 -0.03 0.03 -0.05 0.04 0.02 2 6 0.00 -0.02 -0.17 -0.21 0.03 -0.03 0.05 0.04 0.02 3 6 0.03 0.00 0.15 0.00 0.34 0.01 0.04 0.01 0.06 4 6 -0.01 0.02 0.01 0.19 0.06 -0.03 0.02 -0.04 0.01 5 6 -0.01 -0.02 -0.01 0.19 -0.06 0.03 -0.02 -0.04 0.01 6 6 0.03 0.00 -0.15 0.00 -0.34 -0.01 -0.04 0.01 0.06 7 1 -0.04 0.08 0.52 -0.06 0.22 -0.05 -0.03 -0.07 -0.43 8 1 -0.04 -0.08 -0.52 -0.06 -0.22 0.05 0.03 -0.07 -0.43 9 1 0.01 -0.02 -0.02 0.07 0.36 0.19 -0.10 -0.05 -0.45 10 1 0.13 0.05 -0.23 0.03 -0.19 -0.03 0.13 -0.01 -0.16 11 1 -0.31 -0.07 0.04 0.18 -0.07 0.03 0.19 -0.02 -0.03 12 1 0.01 0.02 0.02 0.07 -0.36 -0.19 0.10 -0.05 -0.45 13 1 0.13 -0.05 0.23 0.03 0.19 0.03 -0.13 -0.01 -0.16 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 -- 765.2531 781.6813 858.7746 Red. masses -- 1.6611 1.4977 3.3427 Frc consts -- 0.5731 0.5392 1.4525 IR Inten -- 8.0426 0.7946 0.5491 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.06 -0.02 -0.01 0.04 0.13 0.08 -0.02 0.04 2 6 0.09 0.06 -0.02 -0.01 -0.04 -0.13 0.08 0.02 -0.04 3 6 0.02 -0.05 -0.08 -0.01 -0.05 -0.03 0.10 0.13 -0.03 4 6 0.01 -0.03 0.09 0.00 -0.01 -0.03 -0.20 0.16 0.06 5 6 -0.01 -0.03 0.09 0.00 0.01 0.03 -0.20 -0.16 -0.06 6 6 -0.02 -0.05 -0.08 -0.01 0.05 0.03 0.10 -0.13 0.03 7 1 -0.13 0.06 0.23 0.02 -0.03 -0.26 0.14 0.04 -0.05 8 1 0.13 0.06 0.23 0.02 0.03 0.26 0.14 -0.04 0.05 9 1 -0.07 -0.02 0.16 0.07 0.02 0.62 0.31 0.15 0.06 10 1 0.13 -0.16 -0.31 -0.03 -0.01 0.04 -0.25 0.29 0.30 11 1 0.22 0.42 0.03 0.10 0.00 0.01 0.05 -0.04 -0.10 12 1 0.07 -0.02 0.16 0.07 -0.02 -0.62 0.31 -0.15 -0.06 13 1 -0.13 -0.16 -0.31 -0.03 0.01 -0.04 -0.25 -0.29 -0.30 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 -- 938.2289 971.2261 972.5730 Red. masses -- 2.2688 2.7572 1.3134 Frc consts -- 1.1767 1.5324 0.7320 IR Inten -- 5.3734 0.6526 2.1747 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.04 -0.02 -0.12 0.20 -0.06 -0.02 0.01 -0.08 2 6 0.05 -0.04 -0.02 -0.12 -0.20 0.06 0.02 0.01 -0.08 3 6 0.08 0.14 -0.03 0.05 -0.09 0.00 0.01 -0.03 0.07 4 6 -0.15 -0.05 0.03 0.03 0.09 0.04 -0.03 0.02 0.00 5 6 0.15 -0.05 0.03 0.03 -0.09 -0.04 0.03 0.02 0.00 6 6 -0.08 0.14 -0.03 0.05 0.09 0.00 -0.01 -0.03 0.07 7 1 -0.18 -0.24 0.08 -0.04 0.38 -0.05 -0.07 0.12 0.51 8 1 0.18 -0.24 0.08 -0.04 -0.38 0.05 0.07 0.12 0.51 9 1 0.23 0.15 -0.05 0.42 -0.11 -0.11 -0.06 -0.09 -0.43 10 1 -0.33 -0.34 0.04 0.11 0.19 0.02 -0.01 0.08 0.05 11 1 0.13 -0.16 0.03 0.05 -0.12 -0.04 0.02 -0.08 0.01 12 1 -0.23 0.15 -0.05 0.42 0.11 0.11 0.06 -0.09 -0.43 13 1 0.33 -0.34 0.04 0.11 -0.19 -0.02 0.01 0.08 0.05 14 1 -0.13 -0.16 0.03 0.05 0.12 0.04 -0.02 -0.08 0.01 13 14 15 A A A Frequencies -- 989.2770 1012.6120 1053.4395 Red. masses -- 1.2516 3.2654 1.9997 Frc consts -- 0.7217 1.9727 1.3075 IR Inten -- 0.0431 2.6495 1.1016 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.08 0.17 -0.09 -0.02 0.01 -0.02 0.00 2 6 0.01 0.02 0.08 -0.17 -0.09 -0.02 0.01 0.02 0.00 3 6 -0.01 -0.01 -0.05 0.01 0.17 0.01 -0.01 0.01 -0.10 4 6 0.00 0.02 -0.01 0.17 -0.09 0.03 0.02 0.01 0.18 5 6 0.00 -0.02 0.01 -0.17 -0.09 0.03 0.02 -0.01 -0.18 6 6 -0.01 0.01 0.05 -0.01 0.17 0.01 -0.01 -0.01 0.10 7 1 -0.07 0.05 0.56 0.14 -0.04 0.30 0.04 -0.01 -0.14 8 1 -0.07 -0.05 -0.56 -0.14 -0.04 0.30 0.04 0.01 0.14 9 1 0.04 0.04 0.39 0.00 0.14 -0.21 -0.02 0.04 0.14 10 1 -0.01 0.03 0.02 0.26 -0.19 -0.26 0.28 0.02 -0.29 11 1 0.06 -0.04 0.00 0.09 0.21 -0.02 -0.48 -0.12 -0.09 12 1 0.04 -0.04 -0.39 0.00 0.14 -0.21 -0.02 -0.04 -0.14 13 1 -0.01 -0.03 -0.02 -0.26 -0.19 -0.26 0.28 -0.02 0.29 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 -- 1078.0504 1182.5797 1201.1932 Red. masses -- 1.7037 1.0321 1.1379 Frc consts -- 1.1666 0.8505 0.9674 IR Inten -- 2.0316 0.0085 4.0301 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 0.02 0.01 0.01 0.00 0.01 0.01 0.00 2 6 -0.01 0.06 -0.02 0.01 -0.01 0.00 -0.01 0.01 0.00 3 6 -0.05 -0.05 0.03 0.00 0.01 0.00 0.00 0.00 -0.06 4 6 0.06 0.13 0.01 -0.01 -0.02 -0.02 0.01 0.01 0.05 5 6 0.06 -0.13 -0.01 -0.01 0.02 0.02 -0.01 0.01 0.05 6 6 -0.05 0.05 -0.03 0.00 -0.01 0.00 0.00 0.00 -0.06 7 1 -0.16 -0.34 -0.04 0.22 0.39 -0.03 0.04 0.07 0.05 8 1 -0.16 0.34 0.04 0.22 -0.39 0.03 -0.04 0.07 0.05 9 1 -0.16 -0.05 -0.04 -0.42 0.02 0.04 0.13 0.01 0.07 10 1 0.18 0.38 0.09 0.16 0.30 0.04 0.20 0.23 -0.05 11 1 0.21 -0.26 -0.04 0.05 -0.01 0.01 0.37 -0.47 0.00 12 1 -0.16 0.05 0.04 -0.42 -0.02 -0.04 -0.13 0.01 0.07 13 1 0.18 -0.38 -0.09 0.16 -0.30 -0.04 -0.20 0.23 -0.05 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 -- 1213.4659 1280.9256 1369.8366 Red. masses -- 1.1002 1.2137 1.2872 Frc consts -- 0.9545 1.1733 1.4231 IR Inten -- 0.9331 5.0329 0.5168 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.01 -0.04 -0.01 0.00 -0.02 -0.04 0.01 2 6 -0.02 0.03 0.01 -0.04 0.01 0.00 0.02 -0.04 0.01 3 6 0.04 -0.03 0.01 0.03 0.02 -0.03 0.05 -0.01 -0.01 4 6 0.00 -0.02 0.00 -0.01 -0.06 -0.05 0.05 0.07 0.00 5 6 0.00 -0.02 0.00 -0.01 0.06 0.05 -0.05 0.07 0.00 6 6 -0.04 -0.03 0.01 0.03 -0.02 0.03 -0.05 -0.01 -0.01 7 1 0.21 0.37 -0.05 -0.13 -0.19 0.00 0.16 0.30 -0.03 8 1 -0.21 0.37 -0.05 -0.13 0.19 0.00 -0.16 0.30 -0.03 9 1 0.53 -0.04 -0.08 0.20 0.02 0.00 -0.33 0.00 0.04 10 1 -0.05 -0.12 -0.02 0.27 0.42 0.00 -0.23 -0.39 -0.03 11 1 -0.05 0.07 0.00 -0.10 0.37 0.06 0.12 -0.19 -0.02 12 1 -0.53 -0.04 -0.08 0.20 -0.02 0.00 0.33 0.00 0.04 13 1 0.05 -0.12 -0.02 0.27 -0.42 0.00 0.23 -0.39 -0.03 14 1 0.05 0.07 0.00 -0.10 -0.37 -0.06 -0.12 -0.19 -0.02 22 23 24 A A A Frequencies -- 1379.4022 1418.5328 1456.0630 Red. masses -- 1.5660 1.5851 1.6795 Frc consts -- 1.7556 1.8792 2.0979 IR Inten -- 2.7516 1.4580 0.0661 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.00 -0.01 -0.06 0.01 -0.01 0.14 -0.02 2 6 0.02 -0.01 0.00 0.01 -0.06 0.01 -0.01 -0.14 0.02 3 6 -0.03 -0.03 -0.01 0.09 0.04 -0.02 0.10 0.04 -0.02 4 6 0.05 0.14 -0.03 -0.10 -0.06 0.00 -0.01 0.00 0.00 5 6 0.05 -0.14 0.03 0.10 -0.06 0.00 -0.01 0.00 0.00 6 6 -0.03 0.03 0.01 -0.09 0.04 -0.02 0.10 -0.04 0.02 7 1 0.06 0.08 -0.02 0.22 0.38 -0.03 -0.28 -0.35 0.03 8 1 0.06 -0.08 0.02 -0.22 0.38 -0.03 -0.28 0.35 -0.03 9 1 -0.13 -0.02 0.02 -0.30 0.06 0.03 -0.49 0.05 0.06 10 1 -0.12 -0.10 0.00 0.16 0.36 0.03 -0.08 -0.04 0.06 11 1 -0.26 0.59 0.05 -0.12 0.13 0.03 -0.10 -0.01 0.00 12 1 -0.13 0.02 -0.02 0.30 0.06 0.03 -0.49 -0.05 -0.06 13 1 -0.12 0.10 0.00 -0.16 0.36 0.03 -0.08 0.04 -0.06 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 -- 1499.0529 1510.5902 1659.4693 Red. masses -- 1.0805 1.1067 7.0651 Frc consts -- 1.4306 1.4879 11.4632 IR Inten -- 1.7453 2.1592 1.6148 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.00 -0.01 0.00 0.25 0.28 -0.01 2 6 -0.01 0.01 0.00 0.00 0.01 0.00 0.25 -0.28 0.01 3 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.33 0.16 0.03 4 6 -0.04 0.03 0.03 0.05 -0.03 -0.03 0.03 -0.03 -0.02 5 6 0.04 0.03 0.03 0.05 0.03 0.03 0.03 0.03 0.02 6 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.33 -0.16 -0.03 7 1 -0.01 -0.03 0.00 0.02 0.02 -0.01 0.04 -0.17 0.04 8 1 0.01 -0.03 0.00 0.02 -0.02 0.01 0.04 0.17 -0.04 9 1 -0.01 0.00 0.00 0.06 -0.01 -0.01 0.24 0.19 -0.07 10 1 0.16 -0.10 -0.47 -0.15 0.10 0.47 0.21 0.19 -0.08 11 1 -0.42 -0.24 0.09 -0.43 -0.21 0.09 0.10 -0.03 -0.01 12 1 0.01 0.00 0.00 0.06 0.01 0.01 0.24 -0.19 0.07 13 1 -0.16 -0.10 -0.47 -0.15 -0.10 -0.47 0.21 -0.19 0.08 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 -- 1724.2944 2979.8654 2991.0226 Red. masses -- 5.3619 1.0749 1.0699 Frc consts -- 9.3928 5.6234 5.6396 IR Inten -- 0.5248 14.8651 63.0667 Atom AN X Y Z X Y Z X Y Z 1 6 0.27 0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.27 0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.29 -0.12 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.04 0.01 0.00 -0.01 0.00 0.05 -0.02 0.01 0.05 5 6 0.04 0.01 0.00 -0.01 0.00 -0.05 0.02 0.01 0.05 6 6 -0.29 -0.12 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 -0.42 0.06 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.01 -0.42 0.06 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.25 -0.15 0.07 0.00 0.01 0.00 0.00 0.01 0.00 10 1 -0.12 -0.03 0.11 0.04 -0.03 0.04 0.13 -0.08 0.09 11 1 0.07 0.01 -0.01 0.10 0.02 0.69 -0.09 -0.01 -0.68 12 1 0.25 -0.15 0.07 0.00 -0.01 0.00 0.00 0.01 0.00 13 1 0.12 -0.03 0.11 0.04 0.03 -0.04 -0.13 -0.08 0.09 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 -- 3075.6353 3075.9597 3166.1220 Red. masses -- 1.0922 1.0860 1.0837 Frc consts -- 6.0875 6.0540 6.4003 IR Inten -- 25.3607 41.9967 0.2022 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 -0.04 0.02 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.02 -0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 4 6 -0.04 0.03 -0.04 0.04 -0.03 0.03 0.00 0.00 0.00 5 6 0.04 0.03 -0.04 0.04 0.03 -0.03 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.49 -0.26 0.09 8 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.49 -0.26 0.09 9 1 0.00 0.04 0.00 0.00 -0.04 0.00 0.00 0.42 -0.05 10 1 0.52 -0.33 0.29 -0.54 0.35 -0.29 -0.02 0.01 -0.01 11 1 0.03 0.01 0.16 0.02 0.01 0.05 0.00 0.00 0.00 12 1 0.00 0.04 0.00 0.00 0.04 0.00 0.00 0.42 -0.05 13 1 -0.52 -0.33 0.29 -0.54 -0.35 0.29 0.02 0.01 -0.01 14 1 -0.03 0.01 0.16 0.02 -0.01 -0.05 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 3173.2065 3187.6909 3197.0592 Red. masses -- 1.0859 1.0965 1.0986 Frc consts -- 6.4421 6.5644 6.6160 IR Inten -- 7.3289 58.2535 23.5382 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.01 -0.04 0.01 -0.01 -0.05 0.02 -0.01 2 6 0.03 0.02 -0.01 0.04 0.01 -0.01 -0.05 -0.02 0.01 3 6 0.00 -0.05 0.01 0.00 0.05 -0.01 0.00 -0.04 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.05 -0.01 0.00 0.05 -0.01 0.00 0.04 0.00 7 1 -0.35 0.19 -0.06 0.38 -0.19 0.07 0.50 -0.27 0.09 8 1 -0.35 -0.19 0.06 -0.38 -0.19 0.07 0.50 0.27 -0.09 9 1 0.00 0.57 -0.06 0.00 -0.56 0.06 0.00 0.40 -0.05 10 1 -0.03 0.02 -0.01 0.02 -0.01 0.01 -0.02 0.01 -0.01 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 12 1 0.00 -0.57 0.06 0.00 -0.56 0.06 0.00 -0.40 0.05 13 1 -0.03 -0.02 0.01 -0.02 -0.01 0.01 -0.02 -0.01 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 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 80.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 357.03705 358.00136 674.92155 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 -0.00110 Z 0.00000 0.00110 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.24259 0.24194 0.12833 Rotational constants (GHZ): 5.05477 5.04116 2.67400 Zero-point vibrational energy 322399.0 (Joules/Mol) 77.05522 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 272.20 433.07 691.95 747.27 823.82 (Kelvin) 970.81 1101.03 1124.66 1235.58 1349.90 1397.38 1399.31 1423.35 1456.92 1515.66 1551.07 1701.47 1728.25 1745.90 1842.96 1970.89 1984.65 2040.95 2094.95 2156.80 2173.40 2387.60 2480.87 4287.36 4303.41 4425.15 4425.61 4555.34 4565.53 4586.37 4599.85 Zero-point correction= 0.122795 (Hartree/Particle) Thermal correction to Energy= 0.127974 Thermal correction to Enthalpy= 0.128918 Thermal correction to Gibbs Free Energy= 0.094537 Sum of electronic and zero-point Energies= -233.296117 Sum of electronic and thermal Energies= -233.290938 Sum of electronic and thermal Enthalpies= -233.289994 Sum of electronic and thermal Free Energies= -233.324375 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 80.305 19.965 72.360 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 25.959 Vibrational 78.527 14.003 7.346 Vibration 1 0.633 1.855 2.236 Vibration 2 0.693 1.672 1.411 Vibration 3 0.837 1.292 0.708 Vibration 4 0.874 1.207 0.611 Vibration 5 0.929 1.091 0.499 Q Log10(Q) Ln(Q) Total Bot 0.328040D-43 -43.484073 -100.125779 Total V=0 0.994779D+13 12.997726 29.928371 Vib (Bot) 0.110804D-55 -55.955445 -128.842174 Vib (Bot) 1 0.105819D+01 0.024562 0.056557 Vib (Bot) 2 0.631470D+00 -0.199647 -0.459705 Vib (Bot) 3 0.347478D+00 -0.459073 -1.057054 Vib (Bot) 4 0.310962D+00 -0.507293 -1.168085 Vib (Bot) 5 0.268105D+00 -0.571695 -1.316377 Vib (V=0) 0.336012D+01 0.526355 1.211976 Vib (V=0) 1 0.167037D+01 0.222812 0.513043 Vib (V=0) 2 0.130545D+01 0.115761 0.266550 Vib (V=0) 3 0.110889D+01 0.044887 0.103355 Vib (V=0) 4 0.108881D+01 0.036952 0.085085 Vib (V=0) 5 0.106734D+01 0.028305 0.065174 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281579D+08 7.449600 17.153337 Rotational 0.105141D+06 5.021772 11.563057 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007960 0.000016857 0.000001042 2 6 -0.000007959 -0.000016857 -0.000001042 3 6 0.000016978 -0.000000027 0.000000857 4 6 -0.000018607 0.000010472 0.000007262 5 6 -0.000018607 -0.000010472 -0.000007262 6 6 0.000016978 0.000000027 -0.000000856 7 1 0.000001290 -0.000002012 -0.000001851 8 1 0.000001290 0.000002011 0.000001850 9 1 0.000001309 0.000000255 0.000003139 10 1 0.000005639 0.000000646 0.000001013 11 1 0.000001350 0.000002047 0.000004298 12 1 0.000001309 -0.000000255 -0.000003139 13 1 0.000005639 -0.000000646 -0.000001013 14 1 0.000001350 -0.000002047 -0.000004298 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018607 RMS 0.000007637 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012557 RMS 0.000003276 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 --- 0.00257 0.00706 0.01187 0.01705 0.01804 Eigenvalues --- 0.02548 0.02637 0.03804 0.04123 0.04525 Eigenvalues --- 0.05234 0.07532 0.08053 0.09378 0.10157 Eigenvalues --- 0.11041 0.11483 0.12465 0.12501 0.18103 Eigenvalues --- 0.18336 0.20184 0.25969 0.27280 0.28426 Eigenvalues --- 0.31774 0.31910 0.32924 0.33641 0.33921 Eigenvalues --- 0.35731 0.35764 0.35865 0.35911 0.56511 Eigenvalues --- 0.57605 Angle between quadratic step and forces= 76.88 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00019052 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77261 0.00001 0.00000 0.00003 0.00003 2.77264 R2 2.53854 -0.00001 0.00000 -0.00003 -0.00003 2.53851 R3 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R4 2.53854 -0.00001 0.00000 -0.00003 -0.00003 2.53851 R5 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R6 2.85774 0.00001 0.00000 0.00005 0.00005 2.85779 R7 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 R8 2.90955 0.00000 0.00000 0.00001 0.00001 2.90955 R9 2.07184 0.00000 0.00000 -0.00001 -0.00001 2.07183 R10 2.08559 -0.00001 0.00000 -0.00002 -0.00002 2.08557 R11 2.85774 0.00001 0.00000 0.00005 0.00005 2.85779 R12 2.08559 -0.00001 0.00000 -0.00002 -0.00002 2.08557 R13 2.07184 0.00000 0.00000 -0.00001 -0.00001 2.07183 R14 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 A1 2.10687 0.00000 0.00000 0.00001 0.00001 2.10689 A2 2.06906 0.00000 0.00000 -0.00003 -0.00003 2.06903 A3 2.10707 0.00000 0.00000 0.00002 0.00002 2.10709 A4 2.10687 0.00000 0.00000 0.00001 0.00001 2.10689 A5 2.06906 0.00000 0.00000 -0.00003 -0.00003 2.06903 A6 2.10707 0.00000 0.00000 0.00002 0.00002 2.10709 A7 2.10146 0.00000 0.00000 0.00005 0.00005 2.10151 A8 2.10850 0.00000 0.00000 -0.00001 -0.00001 2.10848 A9 2.07114 0.00000 0.00000 -0.00003 -0.00003 2.07111 A10 1.95311 0.00000 0.00000 0.00006 0.00006 1.95317 A11 1.93495 0.00000 0.00000 -0.00006 -0.00006 1.93489 A12 1.89250 0.00000 0.00000 -0.00004 -0.00004 1.89247 A13 1.91890 0.00000 0.00000 -0.00001 -0.00001 1.91889 A14 1.91169 0.00000 0.00000 0.00005 0.00005 1.91174 A15 1.84952 0.00000 0.00000 -0.00001 -0.00001 1.84951 A16 1.95311 0.00000 0.00000 0.00006 0.00006 1.95317 A17 1.91169 0.00000 0.00000 0.00005 0.00005 1.91174 A18 1.91890 0.00000 0.00000 -0.00001 -0.00001 1.91889 A19 1.89250 0.00000 0.00000 -0.00004 -0.00004 1.89247 A20 1.93495 0.00000 0.00000 -0.00006 -0.00006 1.93489 A21 1.84952 0.00000 0.00000 -0.00001 -0.00001 1.84951 A22 2.10146 0.00000 0.00000 0.00005 0.00005 2.10151 A23 2.10850 0.00000 0.00000 -0.00001 -0.00001 2.10848 A24 2.07114 0.00000 0.00000 -0.00003 -0.00003 2.07111 D1 -0.24079 0.00000 0.00000 0.00014 0.00014 -0.24065 D2 2.92090 0.00000 0.00000 0.00014 0.00014 2.92104 D3 2.92090 0.00000 0.00000 0.00014 0.00014 2.92104 D4 -0.20058 0.00000 0.00000 0.00014 0.00014 -0.20045 D5 -0.03376 0.00000 0.00000 -0.00001 -0.00001 -0.03376 D6 -3.10504 0.00000 0.00000 0.00000 0.00000 -3.10504 D7 3.08729 0.00000 0.00000 0.00000 0.00000 3.08729 D8 0.01601 0.00000 0.00000 0.00000 0.00000 0.01601 D9 -0.03376 0.00000 0.00000 -0.00001 -0.00001 -0.03376 D10 -3.10504 0.00000 0.00000 0.00000 0.00000 -3.10504 D11 3.08729 0.00000 0.00000 0.00000 0.00000 3.08729 D12 0.01601 0.00000 0.00000 0.00000 0.00000 0.01601 D13 0.52510 0.00000 0.00000 -0.00023 -0.00023 0.52487 D14 2.67434 0.00000 0.00000 -0.00024 -0.00024 2.67410 D15 -1.58535 0.00000 0.00000 -0.00031 -0.00031 -1.58566 D16 -2.68531 0.00000 0.00000 -0.00024 -0.00024 -2.68555 D17 -0.53607 0.00000 0.00000 -0.00025 -0.00025 -0.53632 D18 1.48742 0.00000 0.00000 -0.00031 -0.00031 1.48711 D19 -0.73683 0.00000 0.00000 0.00035 0.00035 -0.73648 D20 1.36246 0.00000 0.00000 0.00038 0.00038 1.36283 D21 -2.89513 0.00000 0.00000 0.00039 0.00039 -2.89474 D22 -2.89513 0.00000 0.00000 0.00039 0.00039 -2.89474 D23 -0.79584 0.00000 0.00000 0.00042 0.00042 -0.79542 D24 1.22976 0.00000 0.00000 0.00043 0.00043 1.23019 D25 1.36246 0.00000 0.00000 0.00038 0.00038 1.36283 D26 -2.82144 0.00000 0.00000 0.00040 0.00040 -2.82103 D27 -0.79584 0.00000 0.00000 0.00042 0.00042 -0.79542 D28 0.52510 0.00000 0.00000 -0.00023 -0.00023 0.52487 D29 -2.68531 0.00000 0.00000 -0.00024 -0.00024 -2.68555 D30 -1.58535 0.00000 0.00000 -0.00031 -0.00031 -1.58566 D31 1.48742 0.00000 0.00000 -0.00031 -0.00031 1.48711 D32 2.67434 0.00000 0.00000 -0.00024 -0.00024 2.67410 D33 -0.53607 0.00000 0.00000 -0.00025 -0.00025 -0.53632 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000628 0.001800 YES RMS Displacement 0.000191 0.001200 YES Predicted change in Energy=-4.828907D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4672 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3433 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0878 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3433 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0878 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5123 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0879 -DE/DX = 0.0 ! ! R8 R(4,5) 1.5397 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0964 -DE/DX = 0.0 ! ! R10 R(4,14) 1.1036 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5123 -DE/DX = 0.0 ! ! R12 R(5,11) 1.1036 -DE/DX = 0.0 ! ! R13 R(5,13) 1.0964 -DE/DX = 0.0 ! ! R14 R(6,12) 1.0879 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.715 -DE/DX = 0.0 ! ! A2 A(2,1,7) 118.5487 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.7261 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.715 -DE/DX = 0.0 ! ! A5 A(1,2,8) 118.5487 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.7261 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.4049 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.8079 -DE/DX = 0.0 ! ! A9 A(4,3,9) 118.6677 -DE/DX = 0.0 ! ! A10 A(3,4,5) 111.9047 -DE/DX = 0.0 ! ! A11 A(3,4,10) 110.8646 -DE/DX = 0.0 ! ! A12 A(3,4,14) 108.4324 -DE/DX = 0.0 ! ! A13 A(5,4,10) 109.9451 -DE/DX = 0.0 ! ! A14 A(5,4,14) 109.5317 -DE/DX = 0.0 ! ! A15 A(10,4,14) 105.9697 -DE/DX = 0.0 ! ! A16 A(4,5,6) 111.9047 -DE/DX = 0.0 ! ! A17 A(4,5,11) 109.5317 -DE/DX = 0.0 ! ! A18 A(4,5,13) 109.9451 -DE/DX = 0.0 ! ! A19 A(6,5,11) 108.4324 -DE/DX = 0.0 ! ! A20 A(6,5,13) 110.8646 -DE/DX = 0.0 ! ! A21 A(11,5,13) 105.9697 -DE/DX = 0.0 ! ! A22 A(1,6,5) 120.4049 -DE/DX = 0.0 ! ! A23 A(1,6,12) 120.8079 -DE/DX = 0.0 ! ! A24 A(5,6,12) 118.6677 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -13.7964 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 167.3555 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 167.3555 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -11.4926 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.9341 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -177.9059 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 176.8888 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 0.917 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -1.9341 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) -177.9059 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 176.8888 -DE/DX = 0.0 ! ! D12 D(8,2,3,9) 0.917 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 30.086 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) 153.2285 -DE/DX = 0.0 ! ! D15 D(2,3,4,14) -90.834 -DE/DX = 0.0 ! ! D16 D(9,3,4,5) -153.8571 -DE/DX = 0.0 ! ! D17 D(9,3,4,10) -30.7145 -DE/DX = 0.0 ! ! D18 D(9,3,4,14) 85.223 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) -42.2174 -DE/DX = 0.0 ! ! D20 D(3,4,5,11) 78.0631 -DE/DX = 0.0 ! ! D21 D(3,4,5,13) -165.8787 -DE/DX = 0.0 ! ! D22 D(10,4,5,6) -165.8787 -DE/DX = 0.0 ! ! D23 D(10,4,5,11) -45.5982 -DE/DX = 0.0 ! ! D24 D(10,4,5,13) 70.4601 -DE/DX = 0.0 ! ! D25 D(14,4,5,6) 78.0631 -DE/DX = 0.0 ! ! D26 D(14,4,5,11) -161.6564 -DE/DX = 0.0 ! ! D27 D(14,4,5,13) -45.5982 -DE/DX = 0.0 ! ! D28 D(4,5,6,1) 30.086 -DE/DX = 0.0 ! ! D29 D(4,5,6,12) -153.8571 -DE/DX = 0.0 ! ! D30 D(11,5,6,1) -90.834 -DE/DX = 0.0 ! ! D31 D(11,5,6,12) 85.223 -DE/DX = 0.0 ! ! D32 D(13,5,6,1) 153.2285 -DE/DX = 0.0 ! ! D33 D(13,5,6,12) -30.7145 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-294|Freq|RB3LYP|6-31G(d)|C6H8|TFI15|09-Feb- 2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d ) Freq||Title Card Required||0,1|C,1.2520050773,0.7239273721,0.1187360 979|C,1.2520052825,-0.7239268712,-0.1187355827|C,0.1054738534,-1.42346 53709,-0.0929091921|C,-1.2034538349,-0.7361491144,0.2252270856|C,-1.20 34539876,0.7361489816,-0.2252269769|C,0.1054734717,1.423465576,0.09290 95151|H,2.2027045874,1.2214350924,0.2972824481|H,2.2027049513,-1.22143 43458,-0.2972817718|H,0.1075080098,-2.5020043477,-0.2352053672|H,-2.04 53000975,-1.2677151569,-0.2338604473|H,-1.3692475831,0.7885653498,-1.3 150922549|H,0.1075073272,2.5020045535,0.2352056911|H,-2.0453004613,1.2 677148065,0.2338604188|H,-1.3692475962,-0.788565525,1.3150923363||Vers 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THE WISE, FOR CURE, ON EXERCISE DEPEND; GOD NEVER MADE HIS WORK FOR MAN TO MEND. -- JOHN DRYDEN (1631-1700) Job cpu time: 0 days 0 hours 1 minutes 51.0 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 09 16:16:10 2018.