Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 14828. 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 20-Jan-2017 ****************************************** %chk=H:\Desktop\labs\year_3\Comp_TS\exercise\exercise 2\hexa_b3lyp_631Gd.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 -0.03649 -1.41937 0.12096 C 0.03649 -0.73145 1.27126 C -0.03649 0.73145 1.27126 C 0.03649 1.41937 0.12096 C 0.22902 0.73546 -1.20213 C -0.22902 -0.73546 -1.20213 H 0.00915 -2.50478 0.08769 H 0.15328 -1.21969 2.23558 H -0.15328 1.21969 2.23558 H -0.00915 2.50478 0.08769 H -0.30324 1.28686 -2.00142 H 0.30324 -1.28686 -2.00142 H 1.30887 0.78933 -1.4624 H -1.30887 -0.78933 -1.4624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3423 estimate D2E/DX2 ! ! R2 R(1,6) 1.5018 estimate D2E/DX2 ! ! R3 R(1,7) 1.0869 estimate D2E/DX2 ! ! R4 R(2,3) 1.4647 estimate D2E/DX2 ! ! R5 R(2,8) 1.0872 estimate D2E/DX2 ! ! R6 R(3,4) 1.3423 estimate D2E/DX2 ! ! R7 R(3,9) 1.0872 estimate D2E/DX2 ! ! R8 R(4,5) 1.5018 estimate D2E/DX2 ! ! R9 R(4,10) 1.0869 estimate D2E/DX2 ! ! R10 R(5,6) 1.5406 estimate D2E/DX2 ! ! R11 R(5,11) 1.1073 estimate D2E/DX2 ! ! R12 R(5,13) 1.1121 estimate D2E/DX2 ! ! R13 R(6,12) 1.1073 estimate D2E/DX2 ! ! R14 R(6,14) 1.1121 estimate D2E/DX2 ! ! A1 A(2,1,6) 121.9092 estimate D2E/DX2 ! ! A2 A(2,1,7) 122.3952 estimate D2E/DX2 ! ! A3 A(6,1,7) 115.6706 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.6074 estimate D2E/DX2 ! ! A5 A(1,2,8) 122.399 estimate D2E/DX2 ! ! A6 A(3,2,8) 116.9935 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.6074 estimate D2E/DX2 ! ! A8 A(2,3,9) 116.9935 estimate D2E/DX2 ! ! A9 A(4,3,9) 122.399 estimate D2E/DX2 ! ! A10 A(3,4,5) 121.9092 estimate D2E/DX2 ! ! A11 A(3,4,10) 122.3952 estimate D2E/DX2 ! ! A12 A(5,4,10) 115.6706 estimate D2E/DX2 ! ! A13 A(4,5,6) 113.3714 estimate D2E/DX2 ! ! A14 A(4,5,11) 110.3365 estimate D2E/DX2 ! ! A15 A(4,5,13) 107.9754 estimate D2E/DX2 ! ! A16 A(6,5,11) 109.422 estimate D2E/DX2 ! ! A17 A(6,5,13) 109.5694 estimate D2E/DX2 ! ! A18 A(11,5,13) 105.8839 estimate D2E/DX2 ! ! A19 A(1,6,5) 113.3714 estimate D2E/DX2 ! ! A20 A(1,6,12) 110.3365 estimate D2E/DX2 ! ! A21 A(1,6,14) 107.9754 estimate D2E/DX2 ! ! A22 A(5,6,12) 109.422 estimate D2E/DX2 ! ! A23 A(5,6,14) 109.5694 estimate D2E/DX2 ! ! A24 A(12,6,14) 105.8839 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -1.5639 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 178.5901 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -179.6645 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 0.4895 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 23.3965 estimate D2E/DX2 ! ! D6 D(2,1,6,12) 146.5234 estimate D2E/DX2 ! ! D7 D(2,1,6,14) -98.1922 estimate D2E/DX2 ! ! D8 D(7,1,6,5) -158.3829 estimate D2E/DX2 ! ! D9 D(7,1,6,12) -35.256 estimate D2E/DX2 ! ! D10 D(7,1,6,14) 80.0284 estimate D2E/DX2 ! ! D11 D(1,2,3,4) -10.6453 estimate D2E/DX2 ! ! D12 D(1,2,3,9) 169.2088 estimate D2E/DX2 ! ! D13 D(8,2,3,4) 169.2088 estimate D2E/DX2 ! ! D14 D(8,2,3,9) -10.9371 estimate D2E/DX2 ! ! D15 D(2,3,4,5) -1.5639 estimate D2E/DX2 ! ! D16 D(2,3,4,10) -179.6645 estimate D2E/DX2 ! ! D17 D(9,3,4,5) 178.5901 estimate D2E/DX2 ! ! D18 D(9,3,4,10) 0.4895 estimate D2E/DX2 ! ! D19 D(3,4,5,6) 23.3965 estimate D2E/DX2 ! ! D20 D(3,4,5,11) 146.5234 estimate D2E/DX2 ! ! D21 D(3,4,5,13) -98.1922 estimate D2E/DX2 ! ! D22 D(10,4,5,6) -158.3829 estimate D2E/DX2 ! ! D23 D(10,4,5,11) -35.256 estimate D2E/DX2 ! ! D24 D(10,4,5,13) 80.0284 estimate D2E/DX2 ! ! D25 D(4,5,6,1) -32.6206 estimate D2E/DX2 ! ! D26 D(4,5,6,12) -156.2493 estimate D2E/DX2 ! ! D27 D(4,5,6,14) 88.0714 estimate D2E/DX2 ! ! D28 D(11,5,6,1) -156.2493 estimate D2E/DX2 ! ! D29 D(11,5,6,12) 80.1219 estimate D2E/DX2 ! ! D30 D(11,5,6,14) -35.5574 estimate D2E/DX2 ! ! D31 D(13,5,6,1) 88.0714 estimate D2E/DX2 ! ! D32 D(13,5,6,12) -35.5574 estimate D2E/DX2 ! ! D33 D(13,5,6,14) -151.2366 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 81 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.036491 -1.419371 0.120962 2 6 0 0.036491 -0.731448 1.271261 3 6 0 -0.036491 0.731448 1.271261 4 6 0 0.036491 1.419371 0.120962 5 6 0 0.229018 0.735458 -1.202132 6 6 0 -0.229018 -0.735458 -1.202132 7 1 0 0.009151 -2.504775 0.087691 8 1 0 0.153283 -1.219689 2.235582 9 1 0 -0.153283 1.219689 2.235582 10 1 0 -0.009151 2.504775 0.087691 11 1 0 -0.303241 1.286856 -2.001415 12 1 0 0.303241 -1.286856 -2.001415 13 1 0 1.308873 0.789328 -1.462396 14 1 0 -1.308873 -0.789328 -1.462396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342294 0.000000 3 C 2.439100 1.464715 0.000000 4 C 2.839680 2.439100 1.342294 0.000000 5 C 2.542511 2.882109 2.487606 1.501793 0.000000 6 C 1.501793 2.487606 2.882109 2.542511 1.540581 7 H 1.086873 2.132199 3.446166 3.924382 3.494438 8 H 2.132488 1.087168 2.184689 3.383769 3.955529 9 H 3.383769 2.184689 1.087168 2.132488 3.492637 10 H 3.924382 3.446166 2.132199 1.086873 2.202465 11 H 3.449537 3.859971 3.330171 2.153477 1.107336 12 H 2.153477 3.330171 3.859971 3.449537 2.175802 13 H 3.032388 3.377069 3.047332 2.126719 1.112082 14 H 2.126719 3.047332 3.377069 3.032388 2.181242 6 7 8 9 10 6 C 0.000000 7 H 2.202465 0.000000 8 H 3.492637 2.507121 0.000000 9 H 3.955529 4.302494 2.458566 0.000000 10 H 3.494438 5.009583 4.302494 2.507121 0.000000 11 H 2.175802 4.340325 4.944019 4.240182 2.436017 12 H 1.107336 2.436017 4.240182 4.944019 4.340325 13 H 2.181242 3.865639 4.364239 3.999769 2.661337 14 H 1.112082 2.661337 3.999769 4.364239 3.865639 11 12 13 14 11 H 0.000000 12 H 2.644204 0.000000 13 H 1.771154 2.369046 0.000000 14 H 2.369046 1.771154 3.056918 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.036491 1.419371 0.120962 2 6 0 -0.036491 0.731448 1.271261 3 6 0 0.036491 -0.731448 1.271261 4 6 0 -0.036491 -1.419371 0.120962 5 6 0 -0.229018 -0.735458 -1.202132 6 6 0 0.229018 0.735458 -1.202132 7 1 0 -0.009151 2.504775 0.087691 8 1 0 -0.153283 1.219689 2.235582 9 1 0 0.153283 -1.219689 2.235582 10 1 0 0.009151 -2.504775 0.087691 11 1 0 0.303241 -1.286856 -2.001415 12 1 0 -0.303241 1.286856 -2.001415 13 1 0 -1.308873 -0.789328 -1.462396 14 1 0 1.308873 0.789328 -1.462396 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0832904 5.0087070 2.6462282 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 0.068957996315 2.682222470960 0.228584365313 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 0.068957996315 2.682222470960 0.228584365313 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 0.068957996315 2.682222470960 0.228584365313 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 0.068957996315 2.682222470960 0.228584365313 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -0.068957996315 1.382236400447 2.402334446245 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -0.068957996315 1.382236400447 2.402334446245 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -0.068957996315 1.382236400447 2.402334446245 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -0.068957996315 1.382236400447 2.402334446245 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 0.068957996315 -1.382236400447 2.402334446245 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 0.068957996315 -1.382236400447 2.402334446245 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 0.068957996315 -1.382236400447 2.402334446245 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 0.068957996315 -1.382236400447 2.402334446245 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -0.068957996315 -2.682222470960 0.228584365313 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 -0.068957996315 -2.682222470960 0.228584365313 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 -0.068957996315 -2.682222470960 0.228584365313 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -0.068957996315 -2.682222470960 0.228584365313 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -0.432781299501 -1.389814202240 -2.271700942751 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 -0.432781299501 -1.389814202240 -2.271700942751 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 -0.432781299501 -1.389814202240 -2.271700942751 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -0.432781299501 -1.389814202240 -2.271700942751 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 0.432781299501 1.389814202240 -2.271700942751 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 0.432781299501 1.389814202240 -2.271700942751 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 0.432781299501 1.389814202240 -2.271700942751 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 0.432781299501 1.389814202240 -2.271700942751 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 -0.017292883842 4.733338774499 0.165711287146 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 -0.017292883842 4.733338774499 0.165711287146 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 -0.289662890827 2.304878177293 4.224637040436 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 -0.289662890827 2.304878177293 4.224637040436 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 0.289662890827 -2.304878177293 4.224637040436 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 0.289662890827 -2.304878177293 4.224637040436 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 0.017292883842 -4.733338774499 0.165711287146 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 0.017292883842 -4.733338774499 0.165711287146 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 0.573042442262 -2.431805412461 -3.782126915422 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 0.573042442262 -2.431805412461 -3.782126915422 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -0.573042442262 2.431805412461 -3.782126915422 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 -0.573042442262 2.431805412461 -3.782126915422 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -2.473411512728 -1.491613749018 -2.763528625001 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 -2.473411512728 -1.491613749018 -2.763528625001 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 2.473411512728 1.491613749018 -2.763528625001 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 2.473411512728 1.491613749018 -2.763528625001 0.1612777588D+00 0.1000000000D+01 There are 53 symmetry adapted cartesian basis functions of A symmetry. There are 53 symmetry adapted cartesian basis functions of B symmetry. There are 53 symmetry adapted basis functions of A symmetry. There are 53 symmetry adapted basis functions of B symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.3727478650 Hartrees. NAtoms= 14 NActive= 14 NUniq= 7 SFac= 4.00D+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= 8.83D-04 NBF= 53 53 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 53 53 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. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) Virtual (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in symmetry-blocked form, NReq=24192598. 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) = -233.417421404 A.U. after 12 cycles NFock= 12 Conv=0.89D-08 -V/T= 2.0102 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) Virtual (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18633 -10.18613 -10.18067 -10.18066 -10.17819 Alpha occ. eigenvalues -- -10.17787 -0.83033 -0.73572 -0.73538 -0.61222 Alpha occ. eigenvalues -- -0.58446 -0.50004 -0.47831 -0.44084 -0.41873 Alpha occ. eigenvalues -- -0.40869 -0.38389 -0.36356 -0.32908 -0.31185 Alpha occ. eigenvalues -- -0.30070 -0.20324 Alpha virt. eigenvalues -- -0.01722 0.08838 0.09756 0.13409 0.13700 Alpha virt. eigenvalues -- 0.14994 0.16856 0.17483 0.19443 0.21603 Alpha virt. eigenvalues -- 0.23699 0.26271 0.26641 0.34701 0.42530 Alpha virt. eigenvalues -- 0.48708 0.50168 0.52889 0.54720 0.58424 Alpha virt. eigenvalues -- 0.58823 0.60855 0.61082 0.63700 0.64833 Alpha virt. eigenvalues -- 0.65617 0.66085 0.71685 0.73290 0.76723 Alpha virt. eigenvalues -- 0.83291 0.85244 0.85692 0.86748 0.87676 Alpha virt. eigenvalues -- 0.90707 0.91016 0.93845 0.94475 0.96800 Alpha virt. eigenvalues -- 1.04675 1.06101 1.07639 1.16827 1.23548 Alpha virt. eigenvalues -- 1.34776 1.36544 1.41149 1.49499 1.51540 Alpha virt. eigenvalues -- 1.58313 1.62079 1.72413 1.75282 1.85137 Alpha virt. eigenvalues -- 1.87245 1.87525 1.93252 1.96229 2.00912 Alpha virt. eigenvalues -- 2.04284 2.06403 2.16606 2.19663 2.21807 Alpha virt. eigenvalues -- 2.23963 2.33846 2.36170 2.39493 2.51281 Alpha virt. eigenvalues -- 2.54006 2.56762 2.61870 2.67864 2.69147 Alpha virt. eigenvalues -- 2.74922 2.96036 3.20051 4.09489 4.16571 Alpha virt. eigenvalues -- 4.17128 4.36366 4.39081 4.62038 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18633 -10.18613 -10.18067 -10.18066 -10.17819 1 1 C 1S 0.01564 -0.01658 0.69189 0.69400 -0.11774 2 2S 0.00050 -0.00063 0.03440 0.03461 -0.00633 3 2PX 0.00001 0.00003 0.00001 0.00003 -0.00001 4 2PY 0.00014 -0.00001 -0.00009 -0.00012 0.00021 5 2PZ 0.00015 -0.00007 -0.00010 -0.00013 -0.00021 6 3S 0.00313 -0.00515 -0.01021 -0.01138 0.00525 7 3PX 0.00017 -0.00024 -0.00019 -0.00009 0.00001 8 3PY -0.00125 0.00218 0.00160 0.00206 -0.00155 9 3PZ -0.00192 0.00167 0.00010 0.00006 0.00117 10 4XX -0.00033 0.00026 -0.00668 -0.00664 0.00100 11 4YY -0.00024 0.00027 -0.00648 -0.00649 0.00098 12 4ZZ -0.00044 0.00041 -0.00638 -0.00645 0.00090 13 4XY 0.00005 0.00004 0.00001 0.00000 0.00000 14 4XZ 0.00002 -0.00005 -0.00001 -0.00004 0.00001 15 4YZ -0.00008 0.00011 -0.00012 -0.00010 0.00002 16 2 C 1S 0.00049 -0.00100 0.11738 0.10420 0.69201 17 2S -0.00012 -0.00018 0.00534 0.00480 0.03440 18 2PX 0.00000 0.00005 -0.00002 -0.00001 0.00000 19 2PY 0.00001 0.00004 -0.00004 -0.00019 0.00007 20 2PZ 0.00011 0.00000 0.00024 0.00024 -0.00010 21 3S 0.00038 0.00280 0.00228 0.00350 -0.00820 22 3PX 0.00002 0.00005 0.00020 0.00018 -0.00014 23 3PY 0.00035 -0.00148 0.00023 0.00018 -0.00069 24 3PZ -0.00013 -0.00131 -0.00158 -0.00237 0.00130 25 4XX -0.00010 -0.00005 -0.00128 -0.00111 -0.00676 26 4YY 0.00002 -0.00002 -0.00132 -0.00117 -0.00680 27 4ZZ 0.00000 -0.00005 -0.00128 -0.00116 -0.00650 28 4XY 0.00000 0.00002 0.00000 0.00000 0.00002 29 4XZ -0.00002 0.00002 0.00000 -0.00001 -0.00004 30 4YZ -0.00004 0.00001 0.00007 0.00001 -0.00006 31 3 C 1S 0.00049 0.00100 0.11738 -0.10420 0.69201 32 2S -0.00012 0.00018 0.00534 -0.00480 0.03440 33 2PX 0.00000 0.00005 0.00002 -0.00001 0.00000 34 2PY -0.00001 0.00004 0.00004 -0.00019 -0.00007 35 2PZ 0.00011 0.00000 0.00024 -0.00024 -0.00010 36 3S 0.00038 -0.00280 0.00228 -0.00350 -0.00820 37 3PX -0.00002 0.00005 -0.00020 0.00018 0.00014 38 3PY -0.00035 -0.00148 -0.00023 0.00018 0.00069 39 3PZ -0.00013 0.00131 -0.00158 0.00237 0.00130 40 4XX -0.00010 0.00005 -0.00128 0.00111 -0.00676 41 4YY 0.00002 0.00002 -0.00132 0.00117 -0.00680 42 4ZZ 0.00000 0.00005 -0.00128 0.00116 -0.00650 43 4XY 0.00000 -0.00002 0.00000 0.00000 0.00002 44 4XZ 0.00002 0.00002 0.00000 -0.00001 0.00004 45 4YZ 0.00004 0.00001 -0.00007 0.00001 0.00006 46 4 C 1S 0.01564 0.01658 0.69189 -0.69400 -0.11774 47 2S 0.00050 0.00063 0.03440 -0.03461 -0.00633 48 2PX -0.00001 0.00003 -0.00001 0.00003 0.00001 49 2PY -0.00014 -0.00001 0.00009 -0.00012 -0.00021 50 2PZ 0.00015 0.00007 -0.00010 0.00013 -0.00021 51 3S 0.00313 0.00515 -0.01021 0.01138 0.00525 52 3PX -0.00017 -0.00024 0.00019 -0.00009 -0.00001 53 3PY 0.00125 0.00218 -0.00160 0.00206 0.00155 54 3PZ -0.00192 -0.00167 0.00010 -0.00006 0.00117 55 4XX -0.00033 -0.00026 -0.00668 0.00664 0.00100 56 4YY -0.00024 -0.00027 -0.00648 0.00649 0.00098 57 4ZZ -0.00044 -0.00041 -0.00638 0.00645 0.00090 58 4XY 0.00005 -0.00004 0.00001 0.00000 0.00000 59 4XZ -0.00002 -0.00005 0.00001 -0.00004 -0.00001 60 4YZ 0.00008 0.00011 0.00012 -0.00010 -0.00002 61 5 C 1S 0.70193 0.70211 -0.01570 0.01670 0.00213 62 2S 0.03525 0.03579 -0.00100 0.00093 0.00006 63 2PX -0.00004 0.00003 0.00000 0.00011 0.00002 64 2PY -0.00004 0.00005 -0.00003 -0.00012 0.00001 65 2PZ 0.00006 0.00004 -0.00020 0.00012 -0.00004 66 3S -0.01079 -0.01911 0.00264 -0.00366 -0.00062 67 3PX 0.00023 -0.00101 -0.00015 -0.00071 -0.00013 68 3PY 0.00117 -0.00218 -0.00008 0.00020 0.00000 69 3PZ -0.00093 -0.00150 0.00152 -0.00156 -0.00027 70 4XX -0.00635 -0.00613 0.00006 -0.00012 -0.00005 71 4YY -0.00662 -0.00604 -0.00003 0.00003 0.00002 72 4ZZ -0.00643 -0.00621 -0.00009 0.00008 0.00004 73 4XY -0.00011 0.00002 0.00004 -0.00001 -0.00001 74 4XZ -0.00002 -0.00006 -0.00004 0.00001 0.00002 75 4YZ 0.00003 0.00000 0.00015 -0.00012 -0.00004 76 6 C 1S 0.70193 -0.70211 -0.01570 -0.01670 0.00213 77 2S 0.03525 -0.03579 -0.00100 -0.00093 0.00006 78 2PX 0.00004 0.00003 0.00000 0.00011 -0.00002 79 2PY 0.00004 0.00005 0.00003 -0.00012 -0.00001 80 2PZ 0.00006 -0.00004 -0.00020 -0.00012 -0.00004 81 3S -0.01079 0.01911 0.00264 0.00366 -0.00062 82 3PX -0.00023 -0.00101 0.00015 -0.00071 0.00013 83 3PY -0.00117 -0.00218 0.00008 0.00020 0.00000 84 3PZ -0.00093 0.00150 0.00152 0.00156 -0.00027 85 4XX -0.00635 0.00613 0.00006 0.00012 -0.00005 86 4YY -0.00662 0.00604 -0.00003 -0.00003 0.00002 87 4ZZ -0.00643 0.00621 -0.00009 -0.00008 0.00004 88 4XY -0.00011 -0.00002 0.00004 0.00001 -0.00001 89 4XZ 0.00002 -0.00006 0.00004 0.00001 -0.00002 90 4YZ -0.00003 0.00000 -0.00015 -0.00012 0.00004 91 7 H 1S -0.00008 0.00004 -0.00029 -0.00029 0.00003 92 2S 0.00035 -0.00029 0.00106 0.00098 0.00009 93 8 H 1S -0.00003 0.00007 -0.00006 -0.00001 -0.00032 94 2S 0.00011 0.00040 0.00053 0.00052 0.00115 95 9 H 1S -0.00003 -0.00007 -0.00006 0.00001 -0.00032 96 2S 0.00011 -0.00040 0.00053 -0.00052 0.00115 97 10 H 1S -0.00008 -0.00004 -0.00029 0.00029 0.00003 98 2S 0.00035 0.00029 0.00106 -0.00098 0.00009 99 11 H 1S -0.00006 0.00018 -0.00001 0.00010 0.00002 100 2S 0.00177 0.00206 0.00039 0.00011 0.00007 101 12 H 1S -0.00006 -0.00018 -0.00001 -0.00010 0.00002 102 2S 0.00177 -0.00206 0.00039 -0.00011 0.00007 103 13 H 1S -0.00007 0.00025 -0.00020 0.00011 0.00001 104 2S 0.00205 0.00191 0.00016 -0.00052 -0.00008 105 14 H 1S -0.00007 -0.00025 -0.00020 -0.00011 0.00001 106 2S 0.00205 -0.00191 0.00016 0.00052 -0.00008 6 7 8 9 10 O O O O O Eigenvalues -- -10.17787 -0.83033 -0.73572 -0.73538 -0.61222 1 1 C 1S -0.10456 -0.09345 0.01372 -0.12703 -0.01630 2 2S -0.00568 0.17797 -0.02668 0.24752 0.03185 3 2PX 0.00001 0.00154 0.00908 0.00329 -0.02536 4 2PY 0.00015 -0.05411 0.01175 -0.01952 -0.00841 5 2PZ -0.00014 0.00901 -0.11130 0.01548 0.17695 6 3S 0.00857 0.11453 -0.02389 0.19631 0.04512 7 3PX -0.00004 0.00016 0.00168 0.00053 -0.00674 8 3PY -0.00328 -0.00374 0.00452 0.00221 -0.00733 9 3PZ 0.00106 -0.00190 -0.01987 -0.00160 0.04358 10 4XX 0.00089 -0.01005 0.00159 -0.01223 -0.00171 11 4YY 0.00077 0.00216 -0.00005 0.00085 -0.00012 12 4ZZ 0.00067 0.00322 0.00218 0.00281 -0.00229 13 4XY 0.00000 -0.00046 -0.00074 -0.00087 0.00150 14 4XZ 0.00003 -0.00148 -0.00064 -0.00192 0.00127 15 4YZ 0.00005 -0.00083 0.00969 -0.00141 -0.00834 16 2 C 1S 0.69437 -0.09458 0.10666 -0.07111 -0.08167 17 2S 0.03508 0.18047 -0.20839 0.14123 0.16627 18 2PX 0.00002 0.00477 -0.00229 0.00423 -0.00721 19 2PY -0.00030 -0.02162 0.04068 0.08242 0.10073 20 2PZ -0.00019 -0.05320 -0.00147 -0.06320 -0.01277 21 3S -0.01776 0.11776 -0.15103 0.09258 0.12216 22 3PX -0.00038 0.00007 0.00040 -0.00046 -0.00481 23 3PY 0.00313 -0.00421 0.00769 0.01919 0.03024 24 3PZ 0.00407 -0.00427 -0.01017 0.01017 0.02882 25 4XX -0.00651 -0.01037 0.01071 -0.00637 -0.00662 26 4YY -0.00607 0.00297 -0.00534 -0.00718 -0.00766 27 4ZZ -0.00622 0.00285 0.00107 0.00650 0.00382 28 4XY -0.00003 -0.00051 0.00103 0.00018 -0.00001 29 4XZ -0.00001 -0.00119 0.00110 -0.00138 -0.00078 30 4YZ -0.00016 -0.00046 -0.00097 -0.00504 0.00018 31 3 C 1S -0.69437 -0.09458 0.10666 0.07111 0.08167 32 2S -0.03508 0.18047 -0.20839 -0.14123 -0.16627 33 2PX 0.00002 -0.00477 0.00229 0.00423 -0.00721 34 2PY -0.00030 0.02162 -0.04068 0.08242 0.10073 35 2PZ 0.00019 -0.05320 -0.00147 0.06320 0.01277 36 3S 0.01776 0.11776 -0.15103 -0.09258 -0.12216 37 3PX -0.00038 -0.00007 -0.00040 -0.00046 -0.00481 38 3PY 0.00313 0.00421 -0.00769 0.01919 0.03024 39 3PZ -0.00407 -0.00427 -0.01017 -0.01017 -0.02882 40 4XX 0.00651 -0.01037 0.01071 0.00637 0.00662 41 4YY 0.00607 0.00297 -0.00534 0.00718 0.00766 42 4ZZ 0.00622 0.00285 0.00107 -0.00650 -0.00382 43 4XY 0.00003 -0.00051 0.00103 -0.00018 0.00001 44 4XZ -0.00001 0.00119 -0.00110 -0.00138 -0.00078 45 4YZ -0.00016 0.00046 0.00097 -0.00504 0.00018 46 4 C 1S 0.10456 -0.09345 0.01372 0.12703 0.01630 47 2S 0.00568 0.17797 -0.02668 -0.24752 -0.03185 48 2PX 0.00001 -0.00154 -0.00908 0.00329 -0.02536 49 2PY 0.00015 0.05411 -0.01175 -0.01952 -0.00841 50 2PZ 0.00014 0.00901 -0.11130 -0.01548 -0.17695 51 3S -0.00857 0.11453 -0.02389 -0.19631 -0.04512 52 3PX -0.00004 -0.00016 -0.00168 0.00053 -0.00674 53 3PY -0.00328 0.00374 -0.00452 0.00221 -0.00733 54 3PZ -0.00106 -0.00190 -0.01987 0.00160 -0.04358 55 4XX -0.00089 -0.01005 0.00159 0.01223 0.00171 56 4YY -0.00077 0.00216 -0.00005 -0.00085 0.00012 57 4ZZ -0.00067 0.00322 0.00218 -0.00281 0.00229 58 4XY 0.00000 -0.00046 -0.00074 0.00087 -0.00150 59 4XZ 0.00003 0.00148 0.00064 -0.00192 0.00127 60 4YZ 0.00005 0.00083 -0.00969 -0.00141 -0.00834 61 5 C 1S -0.00158 -0.08891 -0.11036 0.06495 -0.09968 62 2S -0.00028 0.16586 0.21368 -0.12521 0.20102 63 2PX -0.00002 0.01192 0.01061 0.00354 -0.03550 64 2PY 0.00000 0.01884 0.03920 0.06581 -0.09748 65 2PZ 0.00004 0.03812 -0.02305 -0.04491 -0.01753 66 3S 0.00343 0.13042 0.18390 -0.10936 0.19905 67 3PX 0.00052 -0.00093 0.00186 0.00292 -0.01544 68 3PY 0.00056 0.00404 0.00518 0.01471 -0.03688 69 3PZ 0.00111 0.00740 -0.01053 -0.00690 -0.01098 70 4XX -0.00004 -0.00308 0.00019 0.00102 0.00352 71 4YY -0.00006 0.00121 0.00336 0.00648 -0.00983 72 4ZZ -0.00009 0.00180 -0.00533 -0.00610 -0.00042 73 4XY 0.00003 0.00118 0.00173 0.00282 -0.00502 74 4XZ 0.00002 0.00092 -0.00115 -0.00075 -0.00130 75 4YZ 0.00001 -0.00052 0.00182 0.00414 0.00260 76 6 C 1S 0.00158 -0.08891 -0.11036 -0.06495 0.09968 77 2S 0.00028 0.16586 0.21368 0.12521 -0.20102 78 2PX -0.00002 -0.01192 -0.01061 0.00354 -0.03550 79 2PY 0.00000 -0.01884 -0.03920 0.06581 -0.09748 80 2PZ -0.00004 0.03812 -0.02305 0.04491 0.01753 81 3S -0.00343 0.13042 0.18390 0.10936 -0.19905 82 3PX 0.00052 0.00093 -0.00186 0.00292 -0.01544 83 3PY 0.00056 -0.00404 -0.00518 0.01471 -0.03688 84 3PZ -0.00111 0.00740 -0.01053 0.00690 0.01098 85 4XX 0.00004 -0.00308 0.00019 -0.00102 -0.00352 86 4YY 0.00006 0.00121 0.00336 -0.00648 0.00983 87 4ZZ 0.00009 0.00180 -0.00533 0.00610 0.00042 88 4XY -0.00003 0.00118 0.00173 -0.00282 0.00502 89 4XZ 0.00002 -0.00092 0.00115 -0.00075 -0.00130 90 4YZ 0.00001 0.00052 -0.00182 0.00414 0.00260 91 7 H 1S 0.00007 0.03730 -0.00382 0.07613 0.00677 92 2S 0.00029 0.00381 -0.00142 0.01651 0.00274 93 8 H 1S -0.00031 0.03718 -0.06378 0.03935 0.07810 94 2S 0.00038 0.00395 -0.01384 0.00178 0.02240 95 9 H 1S 0.00031 0.03718 -0.06378 -0.03935 -0.07810 96 2S -0.00038 0.00395 -0.01384 -0.00178 -0.02240 97 10 H 1S -0.00007 0.03730 -0.00382 -0.07613 -0.00677 98 2S -0.00029 0.00381 -0.00142 -0.01651 -0.00274 99 11 H 1S -0.00008 0.03979 0.07054 -0.04056 0.09369 100 2S -0.00012 0.00520 0.01518 -0.00874 0.03606 101 12 H 1S 0.00008 0.03979 0.07054 0.04056 -0.09369 102 2S 0.00012 0.00520 0.01518 0.00874 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-1.43789 0.16988 10 4XX -0.40366 -0.41559 0.00520 0.09047 0.22830 11 4YY 0.24273 -0.35044 0.40776 -0.03675 0.50650 12 4ZZ 0.21565 0.68310 -0.29618 -0.13851 -0.62314 13 4XY -0.06330 0.01339 0.01249 -0.08985 0.00135 14 4XZ 0.00181 0.02994 0.05974 0.01331 0.13543 15 4YZ -0.03781 -0.42339 -0.68687 0.68701 -0.06258 16 2 C 1S 0.05512 0.02916 0.02168 0.00171 -0.06892 17 2S 0.25935 -0.14793 -0.12181 0.12388 0.12086 18 2PX -0.02141 -0.02113 -0.02507 0.01129 0.01695 19 2PY -0.12356 -0.32635 0.03077 0.35795 -0.04534 20 2PZ 0.12382 0.40753 0.20014 -0.30917 -0.09492 21 3S -2.80891 -1.17311 -0.94731 0.19941 2.16197 22 3PX -0.14445 -0.07522 -0.04435 -0.04816 0.09252 23 3PY 0.32049 -0.22748 -0.46012 1.52222 -0.72717 24 3PZ 1.68250 0.58123 0.38110 -0.92235 -0.91668 25 4XX 0.38992 0.25925 0.15203 -0.06202 -0.33571 26 4YY 0.13814 -0.11976 0.29181 -0.51609 0.49907 27 4ZZ -0.48060 -0.20582 -0.52550 0.62879 -0.36365 28 4XY -0.03550 -0.17559 0.01379 0.04778 -0.01936 29 4XZ 0.12255 0.11057 0.09523 -0.01106 0.03921 30 4YZ 0.16269 0.45340 0.09254 -0.50839 -0.63469 31 3 C 1S -0.05512 0.02916 0.02168 -0.00171 0.06892 32 2S -0.25935 -0.14793 -0.12181 -0.12388 -0.12086 33 2PX -0.02141 0.02113 0.02507 0.01129 0.01695 34 2PY -0.12356 0.32635 -0.03077 0.35795 -0.04534 35 2PZ -0.12382 0.40753 0.20014 0.30917 0.09492 36 3S 2.80891 -1.17311 -0.94731 -0.19941 -2.16197 37 3PX -0.14445 0.07522 0.04435 -0.04816 0.09252 38 3PY 0.32049 0.22748 0.46012 1.52222 -0.72717 39 3PZ -1.68250 0.58123 0.38110 0.92235 0.91668 40 4XX -0.38992 0.25925 0.15203 0.06202 0.33571 41 4YY -0.13814 -0.11976 0.29181 0.51609 -0.49907 42 4ZZ 0.48060 -0.20582 -0.52550 -0.62879 0.36365 43 4XY 0.03550 -0.17559 0.01379 -0.04778 0.01936 44 4XZ 0.12255 -0.11057 -0.09523 -0.01106 0.03921 45 4YZ 0.16269 -0.45340 -0.09254 -0.50839 -0.63469 46 4 C 1S 0.05986 -0.05419 0.01268 -0.00388 -0.04820 47 2S 0.07993 0.15236 0.01968 0.19177 0.07418 48 2PX -0.00597 0.00249 0.02347 0.02583 0.00676 49 2PY -0.20631 0.20739 0.05924 0.18804 0.08307 50 2PZ -0.15950 0.29336 0.30359 0.41224 0.17711 51 3S -3.00584 1.35353 0.16025 0.73231 1.78557 52 3PX 0.09517 -0.01854 0.07932 0.22768 -0.04784 53 3PY -1.23122 0.57019 -0.00212 0.04291 0.85645 54 3PZ -0.05480 0.58104 1.00632 1.43789 -0.16988 55 4XX 0.40366 -0.41559 0.00520 -0.09047 -0.22830 56 4YY -0.24273 -0.35044 0.40776 0.03675 -0.50650 57 4ZZ -0.21565 0.68310 -0.29618 0.13851 0.62314 58 4XY 0.06330 0.01339 0.01249 0.08985 -0.00135 59 4XZ 0.00181 -0.02994 -0.05974 0.01331 0.13543 60 4YZ -0.03781 0.42339 0.68687 0.68701 -0.06258 61 5 C 1S 0.01119 0.01258 -0.04064 0.00200 0.04647 62 2S -0.19440 -0.01788 0.10962 0.00230 0.02304 63 2PX -0.05155 -0.01298 0.03151 -0.01269 -0.02239 64 2PY -0.22845 0.09912 -0.09858 -0.14910 0.06656 65 2PZ 0.11366 -0.07561 0.20463 0.12038 -0.13441 66 3S 0.75525 -0.15791 0.76872 0.22412 -1.45265 67 3PX 0.00920 0.12112 0.07347 -0.11602 -0.15866 68 3PY -0.60732 -0.12290 -0.26843 -0.76900 -0.04201 69 3PZ 0.72121 -0.11459 0.38343 0.52968 -0.40344 70 4XX 0.10315 0.13900 -0.20081 0.00987 0.16429 71 4YY -0.57258 -0.17547 -0.07787 -0.34738 -0.05906 72 4ZZ 0.55991 0.09432 0.19152 0.36858 0.01789 73 4XY -0.30578 0.13908 -0.03892 -0.17392 -0.01869 74 4XZ 0.08477 -0.10280 0.15864 0.06710 -0.01556 75 4YZ -0.09862 0.16820 -0.34482 -0.12816 0.36955 76 6 C 1S -0.01119 0.01258 -0.04064 -0.00200 -0.04647 77 2S 0.19440 -0.01788 0.10962 -0.00230 -0.02304 78 2PX -0.05155 0.01298 -0.03151 -0.01269 -0.02239 79 2PY -0.22845 -0.09912 0.09858 -0.14910 0.06656 80 2PZ -0.11366 -0.07561 0.20463 -0.12038 0.13441 81 3S -0.75525 -0.15791 0.76872 -0.22412 1.45265 82 3PX 0.00920 -0.12112 -0.07347 -0.11602 -0.15866 83 3PY -0.60732 0.12290 0.26843 -0.76900 -0.04201 84 3PZ -0.72121 -0.11459 0.38343 -0.52968 0.40344 85 4XX -0.10315 0.13900 -0.20081 -0.00987 -0.16429 86 4YY 0.57258 -0.17547 -0.07787 0.34738 0.05906 87 4ZZ -0.55991 0.09432 0.19152 -0.36858 -0.01789 88 4XY 0.30578 0.13908 -0.03892 0.17392 0.01869 89 4XZ 0.08477 0.10280 -0.15864 0.06710 -0.01556 90 4YZ -0.09862 -0.16820 0.34482 -0.12816 0.36955 91 7 H 1S -0.15194 0.16006 -0.21711 0.04077 -0.22388 92 2S 0.31273 0.03314 0.09605 0.00753 -0.04000 93 8 H 1S 0.09961 -0.06202 0.18078 0.00712 0.29051 94 2S -0.38815 -0.07424 -0.10628 0.01240 0.09946 95 9 H 1S -0.09961 -0.06202 0.18078 -0.00712 -0.29051 96 2S 0.38815 -0.07424 -0.10628 -0.01240 -0.09946 97 10 H 1S 0.15194 0.16006 -0.21711 -0.04077 0.22388 98 2S -0.31273 0.03314 0.09605 -0.00753 0.04000 99 11 H 1S -0.10642 -0.08059 0.07915 -0.01898 -0.03156 100 2S -0.03533 0.00369 0.01533 0.02217 0.12835 101 12 H 1S 0.10642 -0.08059 0.07915 0.01898 0.03156 102 2S 0.03533 0.00369 0.01533 -0.02217 -0.12835 103 13 H 1S -0.07833 -0.01107 0.00521 -0.03292 0.01151 104 2S 0.03991 0.05791 0.00896 0.00771 0.02602 105 14 H 1S 0.07833 -0.01107 0.00521 0.03292 -0.01151 106 2S -0.03991 0.05791 0.00896 -0.00771 -0.02602 101 102 103 104 105 V V V V V Eigenvalues -- 4.09489 4.16571 4.17128 4.36366 4.39081 1 1 C 1S -0.16094 -0.29554 -0.13838 -0.26719 0.05309 2 2S 1.13944 1.82621 0.78066 1.55324 -0.20456 3 2PX -0.00294 -0.00660 0.00665 -0.00358 -0.01745 4 2PY -0.06919 0.04864 0.06396 0.14224 -0.07099 5 2PZ 0.08428 0.01641 -0.17220 -0.03284 0.17191 6 3S 0.21859 0.92633 0.64603 1.75702 -0.49683 7 3PX 0.01541 -0.00154 0.01178 0.03319 0.03481 8 3PY 0.06404 -0.08839 -0.13538 -0.38917 0.17124 9 3PZ 0.00103 0.00711 0.23898 -0.07673 -0.29178 10 4XX -0.62178 -1.14507 -0.50794 -0.99935 0.17229 11 4YY -0.63390 -1.14129 -0.56162 -1.03768 0.20666 12 4ZZ -0.56069 -1.14339 -0.54833 -1.27939 0.26079 13 4XY -0.00513 0.00642 -0.03093 0.01317 -0.00275 14 4XZ -0.01051 0.00603 -0.00786 0.02241 0.00410 15 4YZ -0.02919 0.02928 0.16169 0.00623 -0.14347 16 2 C 1S -0.26878 -0.14339 0.19153 0.08647 -0.24383 17 2S 1.78553 0.95076 -1.03673 -0.44285 1.42762 18 2PX 0.00326 0.00635 0.00844 0.01171 -0.02052 19 2PY -0.03964 0.14680 0.06917 0.10544 0.06675 20 2PZ -0.01792 -0.10155 -0.15714 -0.15347 0.11873 21 3S 0.60002 0.35638 -0.90299 -0.74314 1.74821 22 3PX -0.00714 -0.00926 -0.03598 -0.02739 0.03610 23 3PY 0.01744 -0.14241 -0.04278 -0.02919 -0.16443 24 3PZ 0.03717 0.03832 0.24598 0.23477 -0.34963 25 4XX -1.04051 -0.56706 0.73600 0.30161 -0.90271 26 4YY -0.95284 -0.63361 0.64849 0.35715 -1.16086 27 4ZZ -1.07669 -0.45084 0.82058 0.45132 -1.00440 28 4XY -0.00871 0.01351 0.01270 0.01332 0.00491 29 4XZ 0.00849 -0.00197 -0.00847 -0.02122 -0.00229 30 4YZ -0.00724 -0.05381 -0.07770 -0.12253 0.10752 31 3 C 1S -0.26878 0.14339 0.19153 0.08647 0.24383 32 2S 1.78553 -0.95076 -1.03673 -0.44285 -1.42762 33 2PX -0.00326 0.00635 -0.00844 -0.01171 -0.02052 34 2PY 0.03964 0.14680 -0.06917 -0.10544 0.06675 35 2PZ -0.01792 0.10155 -0.15714 -0.15347 -0.11873 36 3S 0.60002 -0.35638 -0.90299 -0.74314 -1.74821 37 3PX 0.00714 -0.00926 0.03598 0.02739 0.03610 38 3PY -0.01744 -0.14241 0.04278 0.02919 -0.16443 39 3PZ 0.03717 -0.03832 0.24598 0.23477 0.34963 40 4XX -1.04051 0.56706 0.73600 0.30161 0.90271 41 4YY -0.95284 0.63361 0.64849 0.35715 1.16086 42 4ZZ -1.07669 0.45084 0.82058 0.45132 1.00440 43 4XY -0.00871 -0.01351 0.01270 0.01332 -0.00491 44 4XZ -0.00849 -0.00197 0.00847 0.02122 -0.00229 45 4YZ 0.00724 -0.05381 0.07770 0.12253 0.10752 46 4 C 1S -0.16094 0.29554 -0.13838 -0.26719 -0.05309 47 2S 1.13944 -1.82621 0.78066 1.55324 0.20456 48 2PX 0.00294 -0.00660 -0.00665 0.00358 -0.01745 49 2PY 0.06919 0.04864 -0.06396 -0.14224 -0.07099 50 2PZ 0.08428 -0.01641 -0.17220 -0.03284 -0.17191 51 3S 0.21859 -0.92633 0.64603 1.75702 0.49683 52 3PX -0.01541 -0.00154 -0.01178 -0.03319 0.03481 53 3PY -0.06404 -0.08839 0.13538 0.38917 0.17124 54 3PZ 0.00103 -0.00711 0.23898 -0.07673 0.29178 55 4XX -0.62178 1.14507 -0.50794 -0.99935 -0.17229 56 4YY -0.63390 1.14129 -0.56162 -1.03768 -0.20666 57 4ZZ -0.56069 1.14339 -0.54833 -1.27939 -0.26079 58 4XY -0.00513 -0.00642 -0.03093 0.01317 0.00275 59 4XZ 0.01051 0.00603 0.00786 -0.02241 0.00410 60 4YZ 0.02919 0.02928 -0.16169 -0.00623 -0.14347 61 5 C 1S -0.10932 0.10173 -0.26797 0.21110 -0.25157 62 2S 0.65567 -0.47962 1.46576 -1.14488 1.35273 63 2PX 0.00144 -0.01878 0.00966 0.00510 -0.01803 64 2PY 0.00688 0.06465 0.02031 -0.03468 -0.06014 65 2PZ 0.04870 -0.05338 -0.01454 0.09648 -0.02201 66 3S 0.37562 -0.49074 1.04314 -1.31481 1.70462 67 3PX 0.05866 0.06272 -0.03596 0.05471 0.01070 68 3PY -0.08153 -0.09214 -0.09804 0.06425 0.11073 69 3PZ -0.07361 0.07393 -0.01547 -0.23949 0.01026 70 4XX -0.42346 0.39344 -1.03964 0.77303 -0.94228 71 4YY -0.36792 0.38267 -0.89172 0.76849 -1.07417 72 4ZZ -0.38022 0.24193 -0.99008 0.92795 -0.91067 73 4XY 0.01029 0.02783 0.03435 -0.06285 -0.06194 74 4XZ 0.01081 -0.01901 0.01550 0.03289 0.00476 75 4YZ -0.04543 0.08278 -0.02327 -0.11258 0.00094 76 6 C 1S -0.10932 -0.10173 -0.26797 0.21110 0.25157 77 2S 0.65567 0.47962 1.46576 -1.14488 -1.35273 78 2PX -0.00144 -0.01878 -0.00966 -0.00510 -0.01803 79 2PY -0.00688 0.06465 -0.02031 0.03468 -0.06014 80 2PZ 0.04870 0.05338 -0.01454 0.09648 0.02201 81 3S 0.37562 0.49074 1.04314 -1.31481 -1.70462 82 3PX -0.05866 0.06272 0.03596 -0.05471 0.01070 83 3PY 0.08153 -0.09214 0.09804 -0.06425 0.11073 84 3PZ -0.07361 -0.07393 -0.01547 -0.23949 -0.01026 85 4XX -0.42346 -0.39344 -1.03964 0.77303 0.94228 86 4YY -0.36792 -0.38267 -0.89172 0.76849 1.07417 87 4ZZ -0.38022 -0.24193 -0.99008 0.92795 0.91067 88 4XY 0.01029 -0.02783 0.03435 -0.06285 0.06194 89 4XZ -0.01081 -0.01901 -0.01550 -0.03289 0.00476 90 4YZ 0.04543 0.08278 0.02327 0.11258 0.00094 91 7 H 1S 0.08174 0.12136 0.07262 0.07888 -0.02866 92 2S -0.14585 -0.20289 -0.08886 -0.14051 0.00939 93 8 H 1S 0.12412 0.05411 -0.07385 -0.03067 0.07096 94 2S -0.23409 -0.08900 0.08413 0.04325 -0.13594 95 9 H 1S 0.12412 -0.05411 -0.07385 -0.03067 -0.07096 96 2S -0.23409 0.08900 0.08413 0.04325 0.13594 97 10 H 1S 0.08174 -0.12136 0.07262 0.07888 0.02866 98 2S -0.14585 0.20289 -0.08886 -0.14051 -0.00939 99 11 H 1S 0.02635 -0.02695 0.07564 -0.03949 0.02449 100 2S -0.16210 0.09962 -0.26453 0.15531 -0.27032 101 12 H 1S 0.02635 0.02695 0.07564 -0.03949 -0.02449 102 2S -0.16210 -0.09962 -0.26453 0.15531 0.27032 103 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0.08597 51 3S -2.13851 52 3PX 0.02632 53 3PY -0.63466 54 3PZ 0.06486 55 4XX 0.59335 56 4YY 0.66563 57 4ZZ 0.95383 58 4XY 0.00882 59 4XZ 0.05860 60 4YZ 0.01643 61 5 C 1S -0.25036 62 2S 1.24726 63 2PX -0.04343 64 2PY -0.01699 65 2PZ -0.06454 66 3S 2.67319 67 3PX 0.18392 68 3PY 0.25462 69 3PZ 0.31713 70 4XX -0.87165 71 4YY -1.08741 72 4ZZ -0.99667 73 4XY -0.03883 74 4XZ -0.00182 75 4YZ 0.09879 76 6 C 1S 0.25036 77 2S -1.24726 78 2PX -0.04343 79 2PY -0.01699 80 2PZ 0.06454 81 3S -2.67319 82 3PX 0.18392 83 3PY 0.25462 84 3PZ -0.31713 85 4XX 0.87165 86 4YY 1.08741 87 4ZZ 0.99667 88 4XY 0.03883 89 4XZ -0.00182 90 4YZ 0.09879 91 7 H 1S 0.03845 92 2S -0.05685 93 8 H 1S -0.06668 94 2S 0.01832 95 9 H 1S 0.06668 96 2S -0.01832 97 10 H 1S -0.03845 98 2S 0.05685 99 11 H 1S -0.01959 100 2S -0.28901 101 12 H 1S 0.01959 102 2S 0.28901 103 13 H 1S -0.04286 104 2S -0.20426 105 14 H 1S 0.04286 106 2S 0.20426 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05315 2 2S -0.06401 0.32779 3 2PX 0.00024 0.00183 0.33540 4 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1S 0.00000 0.00000 0.00000 -0.00003 -0.00122 106 2S 0.00001 0.00000 -0.00005 -0.00154 -0.00632 101 102 103 104 105 101 12 H 1S 0.21418 102 2S 0.11421 0.15841 103 13 H 1S -0.00003 -0.00122 0.21301 104 2S -0.00154 -0.00632 0.11495 0.16680 105 14 H 1S -0.00043 -0.00720 0.00000 0.00046 0.21301 106 2S -0.00758 -0.02269 0.00046 0.00548 0.11495 106 106 2S 0.16680 Gross orbital populations: 1 1 1 C 1S 1.99186 2 2S 0.70819 3 2PX 0.56508 4 2PY 0.74081 5 2PZ 0.74660 6 3S 0.52843 7 3PX 0.42003 8 3PY 0.23111 9 3PZ 0.17773 10 4XX -0.02409 11 4YY 0.01428 12 4ZZ 0.00061 13 4XY 0.00166 14 4XZ 0.00661 15 4YZ 0.00964 16 2 C 1S 1.99184 17 2S 0.70837 18 2PX 0.57669 19 2PY 0.73541 20 2PZ 0.76080 21 3S 0.50172 22 3PX 0.43493 23 3PY 0.19755 24 3PZ 0.19968 25 4XX -0.02397 26 4YY 0.00163 27 4ZZ 0.01116 28 4XY 0.00526 29 4XZ 0.00357 30 4YZ 0.01194 31 3 C 1S 1.99184 32 2S 0.70837 33 2PX 0.57669 34 2PY 0.73541 35 2PZ 0.76080 36 3S 0.50172 37 3PX 0.43493 38 3PY 0.19755 39 3PZ 0.19968 40 4XX -0.02397 41 4YY 0.00163 42 4ZZ 0.01116 43 4XY 0.00526 44 4XZ 0.00357 45 4YZ 0.01194 46 4 C 1S 1.99186 47 2S 0.70819 48 2PX 0.56508 49 2PY 0.74081 50 2PZ 0.74660 51 3S 0.52843 52 3PX 0.42003 53 3PY 0.23111 54 3PZ 0.17773 55 4XX -0.02409 56 4YY 0.01428 57 4ZZ 0.00061 58 4XY 0.00166 59 4XZ 0.00661 60 4YZ 0.00964 61 5 C 1S 1.99209 62 2S 0.67957 63 2PX 0.70780 64 2PY 0.69398 65 2PZ 0.70645 66 3S 0.59895 67 3PX 0.33652 68 3PY 0.25770 69 3PZ 0.30010 70 4XX 0.00649 71 4YY -0.00261 72 4ZZ 0.00061 73 4XY 0.00523 74 4XZ 0.00677 75 4YZ 0.01015 76 6 C 1S 1.99209 77 2S 0.67957 78 2PX 0.70780 79 2PY 0.69398 80 2PZ 0.70645 81 3S 0.59895 82 3PX 0.33652 83 3PY 0.25770 84 3PZ 0.30010 85 4XX 0.00649 86 4YY -0.00261 87 4ZZ 0.00061 88 4XY 0.00523 89 4XZ 0.00677 90 4YZ 0.01015 91 7 H 1S 0.53325 92 2S 0.34186 93 8 H 1S 0.53372 94 2S 0.34367 95 9 H 1S 0.53372 96 2S 0.34367 97 10 H 1S 0.53325 98 2S 0.34186 99 11 H 1S 0.52696 100 2S 0.33318 101 12 H 1S 0.52696 102 2S 0.33318 103 13 H 1S 0.52382 104 2S 0.32858 105 14 H 1S 0.52382 106 2S 0.32858 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.922792 0.670249 -0.031659 -0.037661 -0.028669 0.372524 2 C 0.670249 4.825980 0.429157 -0.031659 -0.028927 -0.030632 3 C -0.031659 0.429157 4.825980 0.670249 -0.030632 -0.028927 4 C -0.037661 -0.031659 0.670249 4.922792 0.372524 -0.028669 5 C -0.028669 -0.028927 -0.030632 0.372524 5.040171 0.362483 6 C 0.372524 -0.030632 -0.028927 -0.028669 0.362483 5.040171 7 H 0.361651 -0.035667 0.005228 0.000227 0.004289 -0.055433 8 H -0.049848 0.361995 -0.049162 0.006189 -0.000089 0.006350 9 H 0.006189 -0.049162 0.361995 -0.049848 0.006350 -0.000089 10 H 0.000227 0.005228 -0.035667 0.361651 -0.055433 0.004289 11 H 0.003498 0.000788 0.002296 -0.030326 0.365522 -0.032520 12 H -0.030326 0.002296 0.000788 0.003498 -0.032520 0.365522 13 H 0.001168 0.003186 -0.006248 -0.041572 0.360147 -0.035396 14 H -0.041572 -0.006248 0.003186 0.001168 -0.035396 0.360147 7 8 9 10 11 12 1 C 0.361651 -0.049848 0.006189 0.000227 0.003498 -0.030326 2 C -0.035667 0.361995 -0.049162 0.005228 0.000788 0.002296 3 C 0.005228 -0.049162 0.361995 -0.035667 0.002296 0.000788 4 C 0.000227 0.006189 -0.049848 0.361651 -0.030326 0.003498 5 C 0.004289 -0.000089 0.006350 -0.055433 0.365522 -0.032520 6 C -0.055433 0.006350 -0.000089 0.004289 -0.032520 0.365522 7 H 0.604645 -0.007568 -0.000167 0.000012 -0.000150 -0.004139 8 H -0.007568 0.615756 -0.005758 -0.000167 0.000009 -0.000145 9 H -0.000167 -0.005758 0.615756 -0.007568 -0.000145 0.000009 10 H 0.000012 -0.000167 -0.007568 0.604645 -0.004139 -0.000150 11 H -0.000150 0.000009 -0.000145 -0.004139 0.601006 0.001303 12 H -0.004139 -0.000145 0.000009 -0.000150 0.001303 0.601006 13 H -0.000053 0.000013 -0.000180 0.002230 -0.037899 -0.009108 14 H 0.002230 -0.000180 0.000013 -0.000053 -0.009108 -0.037899 13 14 1 C 0.001168 -0.041572 2 C 0.003186 -0.006248 3 C -0.006248 0.003186 4 C -0.041572 0.001168 5 C 0.360147 -0.035396 6 C -0.035396 0.360147 7 H -0.000053 0.002230 8 H 0.000013 -0.000180 9 H -0.000180 0.000013 10 H 0.002230 -0.000053 11 H -0.037899 -0.009108 12 H -0.009108 -0.037899 13 H 0.609715 0.006396 14 H 0.006396 0.609715 Mulliken charges: 1 1 C -0.118562 2 C -0.116584 3 C -0.116584 4 C -0.118562 5 C -0.299819 6 C -0.299819 7 H 0.124895 8 H 0.122605 9 H 0.122605 10 H 0.124895 11 H 0.139865 12 H 0.139865 13 H 0.147601 14 H 0.147601 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006332 2 C 0.006021 3 C 0.006021 4 C 0.006332 5 C -0.012353 6 C -0.012353 Electronic spatial extent (au): = 510.9111 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.4276 Tot= 0.4276 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.5711 YY= -34.7215 ZZ= -34.1725 XY= -0.1713 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.7494 YY= 1.1002 ZZ= 1.6492 XY= -0.1713 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 4.6526 XYY= 0.0000 XXY= 0.0000 XXZ= -3.0135 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.6555 XYZ= -0.2702 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -58.7936 YYYY= -297.0346 ZZZZ= -310.9776 XXXY= -6.9724 XXXZ= 0.0000 YYYX= -9.6127 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -67.0873 XXZZ= -65.5841 YYZZ= -103.5426 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -5.2665 N-N= 2.183727478650D+02 E-N=-9.765299697371D+02 KE= 2.310710674009D+02 Symmetry A KE= 1.181131950378D+02 Symmetry B KE= 1.129578723631D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.186327 15.882195 2 O -10.186127 15.887971 3 O -10.180667 15.878403 4 O -10.180664 15.878967 5 O -10.178187 15.878752 6 O -10.177866 15.886295 7 O -0.830326 1.424505 8 O -0.735723 1.479406 9 O -0.735377 1.570426 10 O -0.612219 1.435741 11 O -0.584461 1.399985 12 O -0.500039 0.935348 13 O -0.478311 1.209725 14 O -0.440845 1.000776 15 O -0.418726 1.378106 16 O -0.408695 1.207522 17 O -0.383888 1.203083 18 O -0.363557 1.065169 19 O -0.329084 1.375299 20 O -0.311852 1.340989 21 O -0.300702 1.026214 22 O -0.203242 1.190656 23 V -0.017219 1.267620 24 V 0.088381 1.113037 25 V 0.097557 1.114465 26 V 0.134088 0.915266 27 V 0.136997 1.050386 28 V 0.149945 1.000552 29 V 0.168561 1.266098 30 V 0.174830 1.226575 31 V 0.194430 1.177289 32 V 0.216033 1.086351 33 V 0.236986 1.438347 34 V 0.262714 1.660807 35 V 0.266412 1.447992 36 V 0.347010 1.431919 37 V 0.425297 1.887067 38 V 0.487085 1.512793 39 V 0.501680 1.713537 40 V 0.528886 1.953543 41 V 0.547199 1.769024 42 V 0.584239 2.162195 43 V 0.588230 1.974872 44 V 0.608550 2.151478 45 V 0.610820 2.059678 46 V 0.637000 2.108391 47 V 0.648333 2.477398 48 V 0.656171 2.009490 49 V 0.660845 2.312903 50 V 0.716847 2.239232 51 V 0.732901 2.198667 52 V 0.767230 2.558019 53 V 0.832912 2.604625 54 V 0.852443 2.738671 55 V 0.856916 2.494081 56 V 0.867480 2.719619 57 V 0.876765 2.633492 58 V 0.907069 2.702419 59 V 0.910164 2.464557 60 V 0.938446 2.609091 61 V 0.944748 2.675884 62 V 0.968002 2.497518 63 V 1.046746 2.081579 64 V 1.061011 2.260831 65 V 1.076392 2.200269 66 V 1.168271 2.278619 67 V 1.235484 2.286235 68 V 1.347758 2.475583 69 V 1.365438 2.406416 70 V 1.411488 2.460098 71 V 1.494990 2.629036 72 V 1.515401 2.709044 73 V 1.583133 2.714336 74 V 1.620791 2.787049 75 V 1.724132 3.066684 76 V 1.752817 2.803227 77 V 1.851369 3.071178 78 V 1.872449 3.152945 79 V 1.875247 3.142471 80 V 1.932522 3.326711 81 V 1.962285 3.505215 82 V 2.009117 3.468493 83 V 2.042840 3.295232 84 V 2.064026 3.407161 85 V 2.166064 3.491765 86 V 2.196630 3.569920 87 V 2.218067 3.540935 88 V 2.239634 3.489022 89 V 2.338464 3.661975 90 V 2.361696 3.714503 91 V 2.394927 3.749395 92 V 2.512814 3.905899 93 V 2.540061 4.147732 94 V 2.567616 3.887436 95 V 2.618696 4.105529 96 V 2.678645 4.283505 97 V 2.691469 4.611952 98 V 2.749223 4.433991 99 V 2.960362 4.843791 100 V 3.200514 4.950176 101 V 4.094886 10.158854 102 V 4.165713 10.207407 103 V 4.171281 10.224753 104 V 4.363659 10.191172 105 V 4.390809 10.253047 106 V 4.620380 10.358597 Total kinetic energy from orbitals= 2.310710674009D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.003601638 -0.004827959 0.001506454 2 6 0.001544119 -0.000021875 -0.001111780 3 6 -0.001544119 0.000021875 -0.001111780 4 6 -0.003601638 0.004827959 0.001506454 5 6 0.004656447 -0.000179862 -0.008448002 6 6 -0.004656447 0.000179862 -0.008448002 7 1 -0.000414088 -0.001325030 0.004398765 8 1 -0.000636300 -0.003270777 -0.001280625 9 1 0.000636300 0.003270777 -0.001280625 10 1 0.000414088 0.001325030 0.004398765 11 1 0.004420986 -0.002592536 0.004467924 12 1 -0.004420986 0.002592536 0.004467924 13 1 -0.005054977 0.000203501 0.000467264 14 1 0.005054977 -0.000203501 0.000467264 ------------------------------------------------------------------- Cartesian Forces: Max 0.008448002 RMS 0.003389867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006640257 RMS 0.002404246 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 --- 0.00534 0.01267 0.01443 0.01667 0.02007 Eigenvalues --- 0.02026 0.02364 0.03702 0.03849 0.05424 Eigenvalues --- 0.05794 0.09486 0.09548 0.09668 0.12228 Eigenvalues --- 0.15992 0.15992 0.16000 0.16000 0.21055 Eigenvalues --- 0.21199 0.21999 0.27770 0.31024 0.31653 Eigenvalues --- 0.32381 0.32381 0.32884 0.32884 0.35142 Eigenvalues --- 0.35142 0.35177 0.35177 0.35487 0.53757 Eigenvalues --- 0.55622 RFO step: Lambda=-2.17052771D-03 EMin= 5.33519905D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02485710 RMS(Int)= 0.00052564 Iteration 2 RMS(Cart)= 0.00054542 RMS(Int)= 0.00025769 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00025769 ClnCor: largest displacement from symmetrization is 1.62D-11 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53657 -0.00179 0.00000 -0.00275 -0.00268 2.53389 R2 2.83798 0.00595 0.00000 0.01766 0.01766 2.85563 R3 2.05389 0.00117 0.00000 0.00331 0.00331 2.05720 R4 2.76791 0.00395 0.00000 0.01206 0.01214 2.78005 R5 2.05445 0.00026 0.00000 0.00075 0.00075 2.05520 R6 2.53657 -0.00179 0.00000 -0.00275 -0.00268 2.53389 R7 2.05445 0.00026 0.00000 0.00075 0.00075 2.05520 R8 2.83798 0.00595 0.00000 0.01766 0.01766 2.85563 R9 2.05389 0.00117 0.00000 0.00331 0.00331 2.05720 R10 2.91128 0.00331 0.00000 0.01023 0.01004 2.92132 R11 2.09256 -0.00664 0.00000 -0.02006 -0.02006 2.07250 R12 2.10153 -0.00501 0.00000 -0.01537 -0.01537 2.08616 R13 2.09256 -0.00664 0.00000 -0.02006 -0.02006 2.07250 R14 2.10153 -0.00501 0.00000 -0.01537 -0.01537 2.08616 A1 2.12772 -0.00197 0.00000 -0.01439 -0.01467 2.11304 A2 2.13620 -0.00351 0.00000 -0.02107 -0.02122 2.11498 A3 2.01883 0.00546 0.00000 0.03437 0.03413 2.05297 A4 2.10500 0.00167 0.00000 0.00534 0.00522 2.11022 A5 2.13626 -0.00443 0.00000 -0.02477 -0.02491 2.11136 A6 2.04192 0.00275 0.00000 0.01950 0.01936 2.06128 A7 2.10500 0.00167 0.00000 0.00534 0.00522 2.11022 A8 2.04192 0.00275 0.00000 0.01950 0.01936 2.06128 A9 2.13626 -0.00443 0.00000 -0.02477 -0.02491 2.11136 A10 2.12772 -0.00197 0.00000 -0.01439 -0.01467 2.11304 A11 2.13620 -0.00351 0.00000 -0.02107 -0.02122 2.11498 A12 2.01883 0.00546 0.00000 0.03437 0.03413 2.05297 A13 1.97870 0.00002 0.00000 -0.00631 -0.00684 1.97187 A14 1.92574 -0.00070 0.00000 -0.00309 -0.00309 1.92265 A15 1.88453 0.00056 0.00000 0.00737 0.00772 1.89224 A16 1.90977 0.00066 0.00000 0.00577 0.00607 1.91584 A17 1.91235 0.00014 0.00000 0.00585 0.00584 1.91819 A18 1.84802 -0.00072 0.00000 -0.00978 -0.00986 1.83817 A19 1.97870 0.00002 0.00000 -0.00631 -0.00684 1.97187 A20 1.92574 -0.00070 0.00000 -0.00309 -0.00309 1.92265 A21 1.88453 0.00056 0.00000 0.00737 0.00772 1.89224 A22 1.90977 0.00066 0.00000 0.00577 0.00607 1.91584 A23 1.91235 0.00014 0.00000 0.00585 0.00584 1.91819 A24 1.84802 -0.00072 0.00000 -0.00978 -0.00986 1.83817 D1 -0.02730 0.00014 0.00000 0.00102 0.00114 -0.02616 D2 3.11699 -0.00058 0.00000 -0.03038 -0.02977 3.08721 D3 -3.13574 0.00080 0.00000 0.04169 0.04093 -3.09481 D4 0.00854 0.00008 0.00000 0.01029 0.01002 0.01856 D5 0.40835 0.00058 0.00000 0.03990 0.03984 0.44819 D6 2.55732 0.00091 0.00000 0.04053 0.04052 2.59783 D7 -1.71378 0.00000 0.00000 0.03136 0.03144 -1.68234 D8 -2.76430 -0.00019 0.00000 0.00088 0.00047 -2.76383 D9 -0.61533 0.00015 0.00000 0.00151 0.00114 -0.61419 D10 1.39676 -0.00077 0.00000 -0.00766 -0.00794 1.38882 D11 -0.18579 -0.00065 0.00000 -0.02430 -0.02456 -0.21036 D12 2.95325 0.00002 0.00000 0.00539 0.00542 2.95867 D13 2.95325 0.00002 0.00000 0.00539 0.00542 2.95867 D14 -0.19089 0.00069 0.00000 0.03508 0.03540 -0.15549 D15 -0.02730 0.00014 0.00000 0.00102 0.00114 -0.02616 D16 -3.13574 0.00080 0.00000 0.04169 0.04093 -3.09481 D17 3.11699 -0.00058 0.00000 -0.03038 -0.02977 3.08721 D18 0.00854 0.00008 0.00000 0.01029 0.01002 0.01856 D19 0.40835 0.00058 0.00000 0.03990 0.03984 0.44819 D20 2.55732 0.00091 0.00000 0.04053 0.04052 2.59783 D21 -1.71378 0.00000 0.00000 0.03136 0.03144 -1.68234 D22 -2.76430 -0.00019 0.00000 0.00088 0.00047 -2.76383 D23 -0.61533 0.00015 0.00000 0.00151 0.00114 -0.61419 D24 1.39676 -0.00077 0.00000 -0.00766 -0.00794 1.38882 D25 -0.56934 -0.00121 0.00000 -0.06026 -0.06054 -0.62988 D26 -2.72707 -0.00080 0.00000 -0.05610 -0.05622 -2.78329 D27 1.53714 -0.00039 0.00000 -0.05089 -0.05111 1.48603 D28 -2.72707 -0.00080 0.00000 -0.05610 -0.05622 -2.78329 D29 1.39839 -0.00040 0.00000 -0.05193 -0.05190 1.34649 D30 -0.62059 0.00002 0.00000 -0.04672 -0.04679 -0.66738 D31 1.53714 -0.00039 0.00000 -0.05089 -0.05111 1.48603 D32 -0.62059 0.00002 0.00000 -0.04672 -0.04679 -0.66738 D33 -2.63958 0.00043 0.00000 -0.04151 -0.04167 -2.68125 Item Value Threshold Converged? Maximum Force 0.006640 0.000450 NO RMS Force 0.002404 0.000300 NO Maximum Displacement 0.089819 0.001800 NO RMS Displacement 0.024992 0.001200 NO Predicted change in Energy=-1.136334D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.014459 -1.429335 0.116862 2 6 0 0.054738 -0.733531 1.260983 3 6 0 -0.054738 0.733531 1.260983 4 6 0 0.014459 1.429335 0.116862 5 6 0 0.240472 0.734589 -1.205929 6 6 0 -0.240472 -0.734589 -1.205929 7 1 0 0.022692 -2.517324 0.115762 8 1 0 0.167164 -1.238862 2.217432 9 1 0 -0.167164 1.238862 2.217432 10 1 0 -0.022692 2.517324 0.115762 11 1 0 -0.255711 1.287344 -2.012812 12 1 0 0.255711 -1.287344 -2.012812 13 1 0 1.317875 0.777353 -1.442745 14 1 0 -1.317875 -0.777353 -1.442745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340875 0.000000 3 C 2.447166 1.471140 0.000000 4 C 2.858816 2.447166 1.340875 0.000000 5 C 2.548986 2.876721 2.484513 1.511135 0.000000 6 C 1.511135 2.484513 2.876721 2.548986 1.545895 7 H 1.088624 2.120018 3.447547 3.946668 3.516992 8 H 2.116994 1.087564 2.203264 3.399264 3.952125 9 H 3.399264 2.203264 1.087564 2.116994 3.484231 10 H 3.946668 3.447547 2.120018 1.088624 2.234786 11 H 3.460355 3.859798 3.326383 2.151432 1.096720 12 H 2.151432 3.326383 3.859798 3.460355 2.177040 13 H 3.012799 3.344910 3.032512 2.134560 1.103950 14 H 2.134560 3.032512 3.344910 3.012799 2.184146 6 7 8 9 10 6 C 0.000000 7 H 2.234786 0.000000 8 H 3.484231 2.464215 0.000000 9 H 3.952125 4.308364 2.500179 0.000000 10 H 3.516992 5.034853 4.308364 2.464215 0.000000 11 H 2.177040 4.368505 4.945251 4.231448 2.469408 12 H 1.096720 2.469408 4.231448 4.945251 4.368505 13 H 2.184146 3.867989 4.334300 3.976837 2.693244 14 H 1.103950 2.693244 3.976837 4.334300 3.867989 11 12 13 14 11 H 0.000000 12 H 2.624990 0.000000 13 H 1.749640 2.390845 0.000000 14 H 2.390845 1.749640 3.060112 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.041070 1.428818 0.120992 2 6 0 -0.041070 0.734423 1.265113 3 6 0 0.041070 -0.734423 1.265113 4 6 0 -0.041070 -1.428818 0.120992 5 6 0 -0.254109 -0.729984 -1.201799 6 6 0 0.254109 0.729984 -1.201799 7 1 0 0.024184 2.517310 0.119892 8 1 0 -0.144068 1.241760 2.221563 9 1 0 0.144068 -1.241760 2.221563 10 1 0 -0.024184 -2.517310 0.119892 11 1 0 0.231696 -1.291882 -2.008681 12 1 0 -0.231696 1.291882 -2.008681 13 1 0 -1.332121 -0.752679 -1.438614 14 1 0 1.332121 0.752679 -1.438614 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0298365 5.0254024 2.6430831 Standard basis: 6-31G(d) (6D, 7F) There are 53 symmetry adapted cartesian basis functions of A symmetry. There are 53 symmetry adapted cartesian basis functions of B symmetry. There are 53 symmetry adapted basis functions of A symmetry. There are 53 symmetry adapted basis functions of B symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.1138946245 Hartrees. NAtoms= 14 NActive= 14 NUniq= 7 SFac= 4.00D+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= 9.31D-04 NBF= 53 53 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 53 53 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\exercise\exercise 2\hexa_b3lyp_631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 0.000000 0.000000 0.006375 Ang= 0.73 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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 symmetry-blocked form, NReq=24192598. 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) = -233.418612213 A.U. after 11 cycles NFock= 11 Conv=0.21D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000025129 -0.000971321 -0.001750924 2 6 -0.001026093 0.002807718 0.001297281 3 6 0.001026093 -0.002807718 0.001297281 4 6 0.000025129 0.000971321 -0.001750924 5 6 0.000468437 -0.000861034 -0.000726900 6 6 -0.000468437 0.000861034 -0.000726900 7 1 0.000552238 0.000351109 0.000938154 8 1 0.000170933 -0.000503818 -0.000188240 9 1 -0.000170933 0.000503818 -0.000188240 10 1 -0.000552238 -0.000351109 0.000938154 11 1 -0.000046754 -0.000383506 -0.000362130 12 1 0.000046754 0.000383506 -0.000362130 13 1 -0.000247778 -0.000550796 0.000792759 14 1 0.000247778 0.000550796 0.000792759 ------------------------------------------------------------------- Cartesian Forces: Max 0.002807718 RMS 0.000951655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002056509 RMS 0.000495990 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 6.5921D-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 --- 0.02068 0.02349 0.03714 0.03918 0.05402 Eigenvalues --- 0.05904 0.09467 0.09519 0.09750 0.12183 Eigenvalues --- 0.13977 0.15957 0.15996 0.15998 0.20855 Eigenvalues --- 0.21216 0.21999 0.28132 0.30896 0.31015 Eigenvalues --- 0.32237 0.32381 0.32884 0.33070 0.35140 Eigenvalues --- 0.35142 0.35177 0.35193 0.37436 0.53754 Eigenvalues --- 0.56293 RFO step: Lambda=-2.37242744D-04 EMin= 5.04795456D-03 Quartic linear search produced a step of 0.10559. Iteration 1 RMS(Cart)= 0.02039742 RMS(Int)= 0.00023808 Iteration 2 RMS(Cart)= 0.00026563 RMS(Int)= 0.00007467 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007467 ClnCor: largest displacement from symmetrization is 2.53D-11 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53389 0.00108 -0.00028 0.00239 0.00215 2.53604 R2 2.85563 0.00045 0.00186 0.00088 0.00272 2.85836 R3 2.05720 -0.00033 0.00035 -0.00109 -0.00074 2.05646 R4 2.78005 -0.00206 0.00128 -0.00561 -0.00426 2.77579 R5 2.05520 0.00009 0.00008 0.00026 0.00034 2.05554 R6 2.53389 0.00108 -0.00028 0.00239 0.00215 2.53604 R7 2.05520 0.00009 0.00008 0.00026 0.00034 2.05554 R8 2.85563 0.00045 0.00186 0.00088 0.00272 2.85836 R9 2.05720 -0.00033 0.00035 -0.00109 -0.00074 2.05646 R10 2.92132 -0.00139 0.00106 -0.00652 -0.00554 2.91578 R11 2.07250 0.00009 -0.00212 0.00060 -0.00152 2.07098 R12 2.08616 -0.00043 -0.00162 -0.00126 -0.00289 2.08328 R13 2.07250 0.00009 -0.00212 0.00060 -0.00152 2.07098 R14 2.08616 -0.00043 -0.00162 -0.00126 -0.00289 2.08328 A1 2.11304 0.00009 -0.00155 -0.00219 -0.00389 2.10915 A2 2.11498 -0.00108 -0.00224 -0.00561 -0.00780 2.10717 A3 2.05297 0.00099 0.00360 0.00777 0.01141 2.06437 A4 2.11022 -0.00006 0.00055 -0.00128 -0.00080 2.10942 A5 2.11136 -0.00052 -0.00263 -0.00272 -0.00535 2.10601 A6 2.06128 0.00058 0.00204 0.00423 0.00628 2.06756 A7 2.11022 -0.00006 0.00055 -0.00128 -0.00080 2.10942 A8 2.06128 0.00058 0.00204 0.00423 0.00628 2.06756 A9 2.11136 -0.00052 -0.00263 -0.00272 -0.00535 2.10601 A10 2.11304 0.00009 -0.00155 -0.00219 -0.00389 2.10915 A11 2.11498 -0.00108 -0.00224 -0.00561 -0.00780 2.10717 A12 2.05297 0.00099 0.00360 0.00777 0.01141 2.06437 A13 1.97187 -0.00007 -0.00072 -0.00597 -0.00699 1.96488 A14 1.92265 0.00034 -0.00033 0.00655 0.00630 1.92895 A15 1.89224 0.00000 0.00081 -0.00158 -0.00068 1.89156 A16 1.91584 -0.00042 0.00064 -0.00199 -0.00122 1.91462 A17 1.91819 -0.00011 0.00062 -0.00212 -0.00147 1.91671 A18 1.83817 0.00029 -0.00104 0.00594 0.00485 1.84302 A19 1.97187 -0.00007 -0.00072 -0.00597 -0.00699 1.96488 A20 1.92265 0.00034 -0.00033 0.00655 0.00630 1.92895 A21 1.89224 0.00000 0.00081 -0.00158 -0.00068 1.89156 A22 1.91584 -0.00042 0.00064 -0.00199 -0.00122 1.91462 A23 1.91819 -0.00011 0.00062 -0.00212 -0.00147 1.91671 A24 1.83817 0.00029 -0.00104 0.00594 0.00485 1.84302 D1 -0.02616 -0.00010 0.00012 -0.00965 -0.00951 -0.03566 D2 3.08721 0.00011 -0.00314 -0.00007 -0.00314 3.08407 D3 -3.09481 -0.00021 0.00432 -0.00955 -0.00533 -3.10014 D4 0.01856 0.00000 0.00106 0.00004 0.00103 0.01959 D5 0.44819 0.00024 0.00421 0.02736 0.03154 0.47974 D6 2.59783 -0.00010 0.00428 0.02539 0.02963 2.62746 D7 -1.68234 0.00042 0.00332 0.03510 0.03845 -1.64389 D8 -2.76383 0.00026 0.00005 0.02674 0.02671 -2.73712 D9 -0.61419 -0.00008 0.00012 0.02476 0.02480 -0.58939 D10 1.38882 0.00044 -0.00084 0.03448 0.03362 1.42244 D11 -0.21036 0.00020 -0.00259 0.00022 -0.00238 -0.21273 D12 2.95867 0.00001 0.00057 -0.00899 -0.00842 2.95025 D13 2.95867 0.00001 0.00057 -0.00899 -0.00842 2.95025 D14 -0.15549 -0.00018 0.00374 -0.01820 -0.01446 -0.16995 D15 -0.02616 -0.00010 0.00012 -0.00965 -0.00951 -0.03566 D16 -3.09481 -0.00021 0.00432 -0.00955 -0.00533 -3.10014 D17 3.08721 0.00011 -0.00314 -0.00007 -0.00314 3.08407 D18 0.01856 0.00000 0.00106 0.00004 0.00103 0.01959 D19 0.44819 0.00024 0.00421 0.02736 0.03154 0.47974 D20 2.59783 -0.00010 0.00428 0.02539 0.02963 2.62746 D21 -1.68234 0.00042 0.00332 0.03510 0.03845 -1.64389 D22 -2.76383 0.00026 0.00005 0.02674 0.02671 -2.73712 D23 -0.61419 -0.00008 0.00012 0.02476 0.02480 -0.58939 D24 1.38882 0.00044 -0.00084 0.03448 0.03362 1.42244 D25 -0.62988 -0.00007 -0.00639 -0.03371 -0.04011 -0.66998 D26 -2.78329 -0.00014 -0.00594 -0.03649 -0.04241 -2.82570 D27 1.48603 -0.00019 -0.00540 -0.04131 -0.04673 1.43930 D28 -2.78329 -0.00014 -0.00594 -0.03649 -0.04241 -2.82570 D29 1.34649 -0.00022 -0.00548 -0.03926 -0.04472 1.30177 D30 -0.66738 -0.00027 -0.00494 -0.04408 -0.04904 -0.71642 D31 1.48603 -0.00019 -0.00540 -0.04131 -0.04673 1.43930 D32 -0.66738 -0.00027 -0.00494 -0.04408 -0.04904 -0.71642 D33 -2.68125 -0.00031 -0.00440 -0.04891 -0.05336 -2.73461 Item Value Threshold Converged? Maximum Force 0.002057 0.000450 NO RMS Force 0.000496 0.000300 NO Maximum Displacement 0.066469 0.001800 NO RMS Displacement 0.020442 0.001200 NO Predicted change in Energy=-1.324748D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005107 -1.428072 0.112433 2 6 0 0.060282 -0.731965 1.257926 3 6 0 -0.060282 0.731965 1.257926 4 6 0 0.005107 1.428072 0.112433 5 6 0 0.250659 0.729625 -1.206569 6 6 0 -0.250659 -0.729625 -1.206569 7 1 0 0.045960 -2.515089 0.118571 8 1 0 0.183720 -1.241950 2.210746 9 1 0 -0.183720 1.241950 2.210746 10 1 0 -0.045960 2.515089 0.118571 11 1 0 -0.220537 1.282119 -2.027393 12 1 0 0.220537 -1.282119 -2.027393 13 1 0 1.332720 0.753120 -1.416161 14 1 0 -1.332720 -0.753120 -1.416161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342012 0.000000 3 C 2.445600 1.468886 0.000000 4 C 2.856163 2.445600 1.342012 0.000000 5 C 2.541818 2.871624 2.484034 1.512577 0.000000 6 C 1.512577 2.484034 2.871624 2.541818 1.542962 7 H 1.088233 2.116098 3.442786 3.943378 3.510850 8 H 2.114998 1.087744 2.205389 3.400564 3.945837 9 H 3.400564 2.205389 1.087744 2.114998 3.482700 10 H 3.943378 3.442786 2.116098 1.088233 2.243180 11 H 3.459827 3.863770 3.334918 2.156634 1.095914 12 H 2.156634 3.334918 3.863770 3.459827 2.172964 13 H 2.980600 3.312902 3.015236 2.134178 1.102423 14 H 2.134178 3.015236 3.312902 2.980600 2.179346 6 7 8 9 10 6 C 0.000000 7 H 2.243180 0.000000 8 H 3.482700 2.452970 0.000000 9 H 3.945837 4.306424 2.510930 0.000000 10 H 3.510850 5.031018 4.306424 2.452970 0.000000 11 H 2.172964 4.369779 4.949360 4.238489 2.481099 12 H 1.095914 2.481099 4.238489 4.949360 4.369779 13 H 2.179346 3.833059 4.295923 3.961439 2.713060 14 H 1.102423 2.713060 3.961439 4.295923 3.833059 11 12 13 14 11 H 0.000000 12 H 2.601896 0.000000 13 H 1.751015 2.398489 0.000000 14 H 2.398489 1.751015 3.061589 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.041572 1.427476 0.118410 2 6 0 -0.041572 0.733265 1.263903 3 6 0 0.041572 -0.733265 1.263903 4 6 0 -0.041572 -1.427476 0.118410 5 6 0 -0.269209 -0.722987 -1.200592 6 6 0 0.269209 0.722987 -1.200592 7 1 0 0.018278 2.515443 0.124548 8 1 0 -0.151947 1.246236 2.216723 9 1 0 0.151947 -1.246236 2.216723 10 1 0 -0.018278 -2.515443 0.124548 11 1 0 0.187726 -1.287332 -2.021416 12 1 0 -0.187726 1.287332 -2.021416 13 1 0 -1.351516 -0.718843 -1.410184 14 1 0 1.351516 0.718843 -1.410184 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0415625 5.0269035 2.6530404 Standard basis: 6-31G(d) (6D, 7F) There are 53 symmetry adapted cartesian basis functions of A symmetry. There are 53 symmetry adapted cartesian basis functions of B symmetry. There are 53 symmetry adapted basis functions of A symmetry. There are 53 symmetry adapted basis functions of B symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.2652121168 Hartrees. NAtoms= 14 NActive= 14 NUniq= 7 SFac= 4.00D+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= 9.62D-04 NBF= 53 53 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 53 53 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\exercise\exercise 2\hexa_b3lyp_631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000000 0.000000 0.002747 Ang= 0.31 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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 symmetry-blocked form, NReq=24192598. 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) = -233.418803198 A.U. after 10 cycles NFock= 10 Conv=0.27D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000317367 -0.000313070 -0.000967327 2 6 -0.000169129 0.001292683 0.000600047 3 6 0.000169129 -0.001292683 0.000600047 4 6 0.000317367 0.000313070 -0.000967327 5 6 -0.000571385 -0.000161413 0.000493638 6 6 0.000571385 0.000161413 0.000493638 7 1 0.000305179 0.000146713 -0.000000400 8 1 0.000119875 0.000040977 -0.000011153 9 1 -0.000119875 -0.000040977 -0.000011153 10 1 -0.000305179 -0.000146713 -0.000000400 11 1 -0.000144178 0.000188023 -0.000450771 12 1 0.000144178 -0.000188023 -0.000450771 13 1 0.000623538 -0.000375921 0.000335967 14 1 -0.000623538 0.000375921 0.000335967 ------------------------------------------------------------------- Cartesian Forces: Max 0.001292683 RMS 0.000479261 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001034286 RMS 0.000246726 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= -1.91D-04 DEPred=-1.32D-04 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 1.80D-01 DXNew= 8.4853D-01 5.3953D-01 Trust test= 1.44D+00 RLast= 1.80D-01 DXMaxT set to 5.40D-01 ITU= 1 1 0 Eigenvalues --- 0.00245 0.01274 0.01474 0.01634 0.01986 Eigenvalues --- 0.02113 0.02345 0.03754 0.03975 0.05427 Eigenvalues --- 0.05907 0.09305 0.09442 0.09776 0.12119 Eigenvalues --- 0.15939 0.15951 0.15998 0.16168 0.20719 Eigenvalues --- 0.21132 0.21999 0.28052 0.31002 0.31661 Eigenvalues --- 0.32381 0.32864 0.32884 0.34526 0.35142 Eigenvalues --- 0.35148 0.35177 0.35212 0.37864 0.53718 Eigenvalues --- 0.55695 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.54247923D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.85666 -0.85666 Iteration 1 RMS(Cart)= 0.03196184 RMS(Int)= 0.00056178 Iteration 2 RMS(Cart)= 0.00063458 RMS(Int)= 0.00018050 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00018050 ClnCor: largest displacement from symmetrization is 1.77D-10 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53604 0.00066 0.00184 0.00104 0.00297 2.53900 R2 2.85836 -0.00039 0.00233 -0.00238 -0.00011 2.85824 R3 2.05646 -0.00013 -0.00063 0.00004 -0.00060 2.05587 R4 2.77579 -0.00103 -0.00365 -0.00068 -0.00417 2.77162 R5 2.05554 -0.00002 0.00029 -0.00018 0.00011 2.05565 R6 2.53604 0.00066 0.00184 0.00104 0.00297 2.53900 R7 2.05554 -0.00002 0.00029 -0.00018 0.00011 2.05565 R8 2.85836 -0.00039 0.00233 -0.00238 -0.00011 2.85824 R9 2.05646 -0.00013 -0.00063 0.00004 -0.00060 2.05587 R10 2.91578 -0.00049 -0.00475 -0.00038 -0.00530 2.91048 R11 2.07098 0.00049 -0.00130 0.00151 0.00021 2.07118 R12 2.08328 0.00054 -0.00247 0.00296 0.00049 2.08376 R13 2.07098 0.00049 -0.00130 0.00151 0.00021 2.07118 R14 2.08328 0.00054 -0.00247 0.00296 0.00049 2.08376 A1 2.10915 -0.00003 -0.00334 -0.00351 -0.00724 2.10190 A2 2.10717 -0.00003 -0.00669 0.00360 -0.00288 2.10429 A3 2.06437 0.00007 0.00977 0.00011 0.01007 2.07445 A4 2.10942 -0.00005 -0.00068 -0.00101 -0.00188 2.10753 A5 2.10601 0.00005 -0.00458 0.00160 -0.00290 2.10311 A6 2.06756 -0.00001 0.00538 -0.00071 0.00475 2.07231 A7 2.10942 -0.00005 -0.00068 -0.00101 -0.00188 2.10753 A8 2.06756 -0.00001 0.00538 -0.00071 0.00475 2.07231 A9 2.10601 0.00005 -0.00458 0.00160 -0.00290 2.10311 A10 2.10915 -0.00003 -0.00334 -0.00351 -0.00724 2.10190 A11 2.10717 -0.00003 -0.00669 0.00360 -0.00288 2.10429 A12 2.06437 0.00007 0.00977 0.00011 0.01007 2.07445 A13 1.96488 0.00004 -0.00599 -0.00402 -0.01076 1.95412 A14 1.92895 0.00000 0.00539 0.00088 0.00650 1.93545 A15 1.89156 0.00004 -0.00059 -0.00021 -0.00065 1.89090 A16 1.91462 -0.00007 -0.00105 0.00310 0.00235 1.91697 A17 1.91671 -0.00017 -0.00126 -0.00164 -0.00282 1.91389 A18 1.84302 0.00017 0.00416 0.00223 0.00628 1.84930 A19 1.96488 0.00004 -0.00599 -0.00402 -0.01076 1.95412 A20 1.92895 0.00000 0.00539 0.00088 0.00650 1.93545 A21 1.89156 0.00004 -0.00059 -0.00021 -0.00065 1.89090 A22 1.91462 -0.00007 -0.00105 0.00310 0.00235 1.91697 A23 1.91671 -0.00017 -0.00126 -0.00164 -0.00282 1.91389 A24 1.84302 0.00017 0.00416 0.00223 0.00628 1.84930 D1 -0.03566 0.00006 -0.00814 0.00722 -0.00091 -0.03657 D2 3.08407 0.00007 -0.00269 0.00032 -0.00234 3.08173 D3 -3.10014 -0.00002 -0.00457 0.00410 -0.00055 -3.10069 D4 0.01959 -0.00002 0.00088 -0.00281 -0.00197 0.01761 D5 0.47974 0.00007 0.02702 0.01551 0.04243 0.52216 D6 2.62746 0.00000 0.02538 0.01729 0.04254 2.67000 D7 -1.64389 0.00023 0.03294 0.02032 0.05328 -1.59061 D8 -2.73712 0.00014 0.02288 0.01871 0.04153 -2.69559 D9 -0.58939 0.00008 0.02124 0.02050 0.04164 -0.54776 D10 1.42244 0.00030 0.02880 0.02353 0.05238 1.47482 D11 -0.21273 -0.00007 -0.00203 -0.02010 -0.02205 -0.23479 D12 2.95025 -0.00008 -0.00721 -0.01337 -0.02056 2.92969 D13 2.95025 -0.00008 -0.00721 -0.01337 -0.02056 2.92969 D14 -0.16995 -0.00009 -0.01239 -0.00664 -0.01906 -0.18901 D15 -0.03566 0.00006 -0.00814 0.00722 -0.00091 -0.03657 D16 -3.10014 -0.00002 -0.00457 0.00410 -0.00055 -3.10069 D17 3.08407 0.00007 -0.00269 0.00032 -0.00234 3.08173 D18 0.01959 -0.00002 0.00088 -0.00281 -0.00197 0.01761 D19 0.47974 0.00007 0.02702 0.01551 0.04243 0.52216 D20 2.62746 0.00000 0.02538 0.01729 0.04254 2.67000 D21 -1.64389 0.00023 0.03294 0.02032 0.05328 -1.59061 D22 -2.73712 0.00014 0.02288 0.01871 0.04153 -2.69559 D23 -0.58939 0.00008 0.02124 0.02050 0.04164 -0.54776 D24 1.42244 0.00030 0.02880 0.02353 0.05238 1.47482 D25 -0.66998 -0.00012 -0.03436 -0.02680 -0.06111 -0.73109 D26 -2.82570 -0.00010 -0.03633 -0.02738 -0.06365 -2.88935 D27 1.43930 -0.00017 -0.04003 -0.03090 -0.07096 1.36834 D28 -2.82570 -0.00010 -0.03633 -0.02738 -0.06365 -2.88935 D29 1.30177 -0.00008 -0.03831 -0.02796 -0.06618 1.23559 D30 -0.71642 -0.00014 -0.04201 -0.03147 -0.07350 -0.78992 D31 1.43930 -0.00017 -0.04003 -0.03090 -0.07096 1.36834 D32 -0.71642 -0.00014 -0.04201 -0.03147 -0.07350 -0.78992 D33 -2.73461 -0.00021 -0.04571 -0.03499 -0.08081 -2.81542 Item Value Threshold Converged? Maximum Force 0.001034 0.000450 NO RMS Force 0.000247 0.000300 YES Maximum Displacement 0.105355 0.001800 NO RMS Displacement 0.032085 0.001200 NO Predicted change in Energy=-9.251633D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007825 -1.426764 0.105455 2 6 0 0.073512 -0.729646 1.252158 3 6 0 -0.073512 0.729646 1.252158 4 6 0 -0.007825 1.426764 0.105455 5 6 0 0.266676 0.722431 -1.204609 6 6 0 -0.266676 -0.722431 -1.204609 7 1 0 0.079327 -2.512303 0.113051 8 1 0 0.215491 -1.240954 2.201748 9 1 0 -0.215491 1.240954 2.201748 10 1 0 -0.079327 2.512303 0.113051 11 1 0 -0.164786 1.278113 -2.045041 12 1 0 0.164786 -1.278113 -2.045041 13 1 0 1.356369 0.715600 -1.373210 14 1 0 -1.356369 -0.715600 -1.373210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343583 0.000000 3 C 2.443696 1.466680 0.000000 4 C 2.853572 2.443696 1.343583 0.000000 5 C 2.530279 2.860340 2.480219 1.512516 0.000000 6 C 1.512516 2.480219 2.860340 2.530279 1.540158 7 H 1.087917 2.115529 3.439645 3.940039 3.497832 8 H 2.114732 1.087802 2.206469 3.400152 3.932018 9 H 3.400152 2.206469 1.087802 2.114732 3.479169 10 H 3.940039 3.439645 2.115529 1.087917 2.249353 11 H 3.459883 3.867739 3.343751 2.161335 1.096024 12 H 2.161335 3.343751 3.867739 3.459883 2.172299 13 H 2.931680 3.259910 2.989534 2.133830 1.102680 14 H 2.133830 2.989534 3.259910 2.931680 2.175002 6 7 8 9 10 6 C 0.000000 7 H 2.249353 0.000000 8 H 3.479169 2.448984 0.000000 9 H 3.932018 4.305404 2.519050 0.000000 10 H 3.497832 5.027110 4.305404 2.448984 0.000000 11 H 2.172299 4.368547 4.952325 4.247254 2.487547 12 H 1.096024 2.487547 4.247254 4.952325 4.368547 13 H 2.175002 3.776131 4.232024 3.940439 2.738309 14 H 1.102680 2.738309 3.940439 4.232024 3.776131 11 12 13 14 11 H 0.000000 12 H 2.577384 0.000000 13 H 1.755474 2.417875 0.000000 14 H 2.417875 1.755474 3.067129 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.045958 1.426046 0.113884 2 6 0 -0.045958 0.731898 1.260587 3 6 0 0.045958 -0.731898 1.260587 4 6 0 -0.045958 -1.426046 0.113884 5 6 0 -0.293716 -0.711866 -1.196180 6 6 0 0.293716 0.711866 -1.196180 7 1 0 0.015422 2.513508 0.121479 8 1 0 -0.168565 1.248194 2.210176 9 1 0 0.168565 -1.248194 2.210176 10 1 0 -0.015422 -2.513508 0.121479 11 1 0 0.116494 -1.283416 -2.036612 12 1 0 -0.116494 1.283416 -2.036612 13 1 0 -1.382378 -0.663967 -1.364781 14 1 0 1.382378 0.663967 -1.364781 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0529322 5.0396589 2.6713523 Standard basis: 6-31G(d) (6D, 7F) There are 53 symmetry adapted cartesian basis functions of A symmetry. There are 53 symmetry adapted cartesian basis functions of B symmetry. There are 53 symmetry adapted basis functions of A symmetry. There are 53 symmetry adapted basis functions of B symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5260832891 Hartrees. NAtoms= 14 NActive= 14 NUniq= 7 SFac= 4.00D+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= 1.00D-03 NBF= 53 53 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 53 53 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\exercise\exercise 2\hexa_b3lyp_631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.000000 0.000000 0.004885 Ang= 0.56 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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 symmetry-blocked form, NReq=24192598. 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) = -233.418903182 A.U. after 10 cycles NFock= 10 Conv=0.76D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000283625 0.000289014 0.000396064 2 6 -0.000132786 -0.000492415 -0.000201005 3 6 0.000132786 0.000492415 -0.000201005 4 6 0.000283625 -0.000289014 0.000396064 5 6 -0.000851738 0.000183025 0.000413980 6 6 0.000851738 -0.000183025 0.000413980 7 1 0.000111641 0.000020924 -0.000466725 8 1 0.000117189 0.000373044 0.000147121 9 1 -0.000117189 -0.000373044 0.000147121 10 1 -0.000111641 -0.000020924 -0.000466725 11 1 -0.000047331 0.000233062 -0.000157011 12 1 0.000047331 -0.000233062 -0.000157011 13 1 0.000510623 -0.000224584 -0.000132424 14 1 -0.000510623 0.000224584 -0.000132424 ------------------------------------------------------------------- Cartesian Forces: Max 0.000851738 RMS 0.000335721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000525710 RMS 0.000191548 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=-9.25D-05 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 2.67D-01 DXNew= 9.0738D-01 8.0229D-01 Trust test= 1.08D+00 RLast= 2.67D-01 DXMaxT set to 8.02D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00238 0.01278 0.01457 0.01631 0.01982 Eigenvalues --- 0.02109 0.02343 0.03811 0.04071 0.05458 Eigenvalues --- 0.05992 0.09109 0.09332 0.09746 0.12027 Eigenvalues --- 0.15949 0.15964 0.15997 0.17837 0.20518 Eigenvalues --- 0.20999 0.21999 0.27906 0.30979 0.31596 Eigenvalues --- 0.32381 0.32884 0.32916 0.35089 0.35142 Eigenvalues --- 0.35177 0.35182 0.35451 0.37417 0.53659 Eigenvalues --- 0.55677 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-5.69268244D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.19678 -0.48830 0.29152 Iteration 1 RMS(Cart)= 0.00257908 RMS(Int)= 0.00004213 Iteration 2 RMS(Cart)= 0.00000617 RMS(Int)= 0.00004170 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004170 ClnCor: largest displacement from symmetrization is 3.21D-13 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53900 -0.00007 -0.00004 -0.00014 -0.00021 2.53880 R2 2.85824 -0.00026 -0.00082 0.00042 -0.00038 2.85787 R3 2.05587 -0.00002 0.00010 -0.00013 -0.00004 2.05583 R4 2.77162 0.00007 0.00042 -0.00011 0.00027 2.77189 R5 2.05565 -0.00003 -0.00008 0.00001 -0.00007 2.05558 R6 2.53900 -0.00007 -0.00004 -0.00014 -0.00021 2.53880 R7 2.05565 -0.00003 -0.00008 0.00001 -0.00007 2.05558 R8 2.85824 -0.00026 -0.00082 0.00042 -0.00038 2.85787 R9 2.05587 -0.00002 0.00010 -0.00013 -0.00004 2.05583 R10 2.91048 -0.00015 0.00057 -0.00129 -0.00068 2.90980 R11 2.07118 0.00026 0.00048 0.00000 0.00048 2.07167 R12 2.08376 0.00053 0.00094 0.00044 0.00138 2.08514 R13 2.07118 0.00026 0.00048 0.00000 0.00048 2.07167 R14 2.08376 0.00053 0.00094 0.00044 0.00138 2.08514 A1 2.10190 0.00001 -0.00029 0.00033 0.00013 2.10203 A2 2.10429 0.00045 0.00171 0.00103 0.00268 2.10697 A3 2.07445 -0.00046 -0.00134 -0.00105 -0.00244 2.07201 A4 2.10753 -0.00004 -0.00014 -0.00017 -0.00027 2.10726 A5 2.10311 0.00043 0.00099 0.00160 0.00257 2.10569 A6 2.07231 -0.00038 -0.00089 -0.00133 -0.00224 2.07007 A7 2.10753 -0.00004 -0.00014 -0.00017 -0.00027 2.10726 A8 2.07231 -0.00038 -0.00089 -0.00133 -0.00224 2.07007 A9 2.10311 0.00043 0.00099 0.00160 0.00257 2.10569 A10 2.10190 0.00001 -0.00029 0.00033 0.00013 2.10203 A11 2.10429 0.00045 0.00171 0.00103 0.00268 2.10697 A12 2.07445 -0.00046 -0.00134 -0.00105 -0.00244 2.07201 A13 1.95412 0.00005 -0.00008 -0.00013 -0.00003 1.95409 A14 1.93545 -0.00006 -0.00056 0.00047 -0.00015 1.93530 A15 1.89090 0.00009 0.00007 0.00110 0.00114 1.89204 A16 1.91697 0.00008 0.00082 0.00047 0.00122 1.91819 A17 1.91389 -0.00018 -0.00013 -0.00205 -0.00220 1.91169 A18 1.84930 0.00002 -0.00018 0.00013 -0.00002 1.84928 A19 1.95412 0.00005 -0.00008 -0.00013 -0.00003 1.95409 A20 1.93545 -0.00006 -0.00056 0.00047 -0.00015 1.93530 A21 1.89090 0.00009 0.00007 0.00110 0.00114 1.89204 A22 1.91697 0.00008 0.00082 0.00047 0.00122 1.91819 A23 1.91389 -0.00018 -0.00013 -0.00205 -0.00220 1.91169 A24 1.84930 0.00002 -0.00018 0.00013 -0.00002 1.84928 D1 -0.03657 0.00003 0.00259 -0.00152 0.00106 -0.03551 D2 3.08173 0.00006 0.00046 0.00399 0.00445 3.08618 D3 -3.10069 -0.00001 0.00145 -0.00613 -0.00468 -3.10537 D4 0.01761 0.00002 -0.00069 -0.00062 -0.00129 0.01632 D5 0.52216 -0.00006 -0.00085 0.00072 -0.00011 0.52205 D6 2.67000 0.00004 -0.00027 0.00158 0.00134 2.67134 D7 -1.59061 0.00008 -0.00072 0.00263 0.00190 -1.58871 D8 -2.69559 0.00003 0.00038 0.00535 0.00574 -2.68985 D9 -0.54776 0.00013 0.00096 0.00620 0.00719 -0.54056 D10 1.47482 0.00017 0.00051 0.00726 0.00775 1.48257 D11 -0.23479 -0.00002 -0.00365 0.00212 -0.00155 -0.23634 D12 2.92969 -0.00006 -0.00159 -0.00334 -0.00493 2.92476 D13 2.92969 -0.00006 -0.00159 -0.00334 -0.00493 2.92476 D14 -0.18901 -0.00010 0.00047 -0.00880 -0.00831 -0.19733 D15 -0.03657 0.00003 0.00259 -0.00152 0.00106 -0.03551 D16 -3.10069 -0.00001 0.00145 -0.00613 -0.00468 -3.10537 D17 3.08173 0.00006 0.00046 0.00399 0.00445 3.08618 D18 0.01761 0.00002 -0.00069 -0.00062 -0.00129 0.01632 D19 0.52216 -0.00006 -0.00085 0.00072 -0.00011 0.52205 D20 2.67000 0.00004 -0.00027 0.00158 0.00134 2.67134 D21 -1.59061 0.00008 -0.00072 0.00263 0.00190 -1.58871 D22 -2.69559 0.00003 0.00038 0.00535 0.00574 -2.68985 D23 -0.54776 0.00013 0.00096 0.00620 0.00719 -0.54056 D24 1.47482 0.00017 0.00051 0.00726 0.00775 1.48257 D25 -0.73109 0.00003 -0.00033 -0.00001 -0.00037 -0.73146 D26 -2.88935 0.00002 -0.00016 -0.00086 -0.00104 -2.89039 D27 1.36834 0.00005 -0.00034 -0.00010 -0.00044 1.36790 D28 -2.88935 0.00002 -0.00016 -0.00086 -0.00104 -2.89039 D29 1.23559 0.00000 0.00001 -0.00171 -0.00171 1.23387 D30 -0.78992 0.00004 -0.00017 -0.00095 -0.00111 -0.79103 D31 1.36834 0.00005 -0.00034 -0.00010 -0.00044 1.36790 D32 -0.78992 0.00004 -0.00017 -0.00095 -0.00111 -0.79103 D33 -2.81542 0.00007 -0.00035 -0.00019 -0.00051 -2.81594 Item Value Threshold Converged? Maximum Force 0.000526 0.000450 NO RMS Force 0.000192 0.000300 YES Maximum Displacement 0.007481 0.001800 NO RMS Displacement 0.002581 0.001200 NO Predicted change in Energy=-7.192640D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006684 -1.426555 0.105806 2 6 0 0.073410 -0.729727 1.252497 3 6 0 -0.073410 0.729727 1.252497 4 6 0 -0.006684 1.426555 0.105806 5 6 0 0.267329 0.721998 -1.204011 6 6 0 -0.267329 -0.721998 -1.204011 7 1 0 0.082056 -2.511831 0.109799 8 1 0 0.219136 -1.238507 2.202833 9 1 0 -0.219136 1.238507 2.202833 10 1 0 -0.082056 2.511831 0.109799 11 1 0 -0.162325 1.279074 -2.044780 12 1 0 0.162325 -1.279074 -2.044780 13 1 0 1.357735 0.711641 -1.372591 14 1 0 -1.357735 -0.711641 -1.372591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343473 0.000000 3 C 2.443536 1.466821 0.000000 4 C 2.853141 2.443536 1.343473 0.000000 5 C 2.529790 2.859990 2.480039 1.512317 0.000000 6 C 1.512317 2.480039 2.859990 2.529790 1.539801 7 H 1.087897 2.117009 3.440585 3.939387 3.495436 8 H 2.116133 1.087765 2.205146 3.398687 3.930965 9 H 3.398687 2.205146 1.087765 2.116133 3.479944 10 H 3.939387 3.440585 2.117009 1.087897 2.247591 11 H 3.460349 3.868189 3.343908 2.161249 1.096280 12 H 2.161249 3.343908 3.868189 3.460349 2.173064 13 H 2.929655 3.258546 2.989914 2.135041 1.103409 14 H 2.135041 2.989914 3.258546 2.929655 2.173609 6 7 8 9 10 6 C 0.000000 7 H 2.247591 0.000000 8 H 3.479944 2.453759 0.000000 9 H 3.930965 4.305409 2.515489 0.000000 10 H 3.495436 5.026341 4.305409 2.453759 0.000000 11 H 2.173064 4.367252 4.952368 4.248187 2.483615 12 H 1.096280 2.483615 4.248187 4.952368 4.367252 13 H 2.173609 3.770359 4.228847 3.943066 2.740650 14 H 1.103409 2.740650 3.943066 4.228847 3.770359 11 12 13 14 11 H 0.000000 12 H 2.578665 0.000000 13 H 1.756246 2.417393 0.000000 14 H 2.417393 1.756246 3.065862 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.046272 1.425820 0.113942 2 6 0 -0.046272 0.731949 1.260632 3 6 0 0.046272 -0.731949 1.260632 4 6 0 -0.046272 -1.425820 0.113942 5 6 0 -0.293945 -0.711578 -1.195875 6 6 0 0.293945 0.711578 -1.195875 7 1 0 0.011236 2.513146 0.117935 8 1 0 -0.173013 1.245788 2.210969 9 1 0 0.173013 -1.245788 2.210969 10 1 0 -0.011236 -2.513146 0.117935 11 1 0 0.114735 -1.284217 -2.036645 12 1 0 -0.114735 1.284217 -2.036645 13 1 0 -1.383214 -0.660753 -1.364455 14 1 0 1.383214 0.660753 -1.364455 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0545695 5.0394323 2.6721810 Standard basis: 6-31G(d) (6D, 7F) There are 53 symmetry adapted cartesian basis functions of A symmetry. There are 53 symmetry adapted cartesian basis functions of B symmetry. There are 53 symmetry adapted basis functions of A symmetry. There are 53 symmetry adapted basis functions of B symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5387252801 Hartrees. NAtoms= 14 NActive= 14 NUniq= 7 SFac= 4.00D+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= 9.99D-04 NBF= 53 53 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 53 53 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\exercise\exercise 2\hexa_b3lyp_631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000101 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=24192598. 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) = -233.418914820 A.U. after 8 cycles NFock= 8 Conv=0.59D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000029071 0.000108894 0.000187379 2 6 0.000116078 -0.000297651 -0.000161545 3 6 -0.000116078 0.000297651 -0.000161545 4 6 0.000029071 -0.000108894 0.000187379 5 6 -0.000044297 -0.000001901 0.000108222 6 6 0.000044297 0.000001901 0.000108222 7 1 -0.000010782 0.000003813 -0.000149163 8 1 0.000016714 0.000110712 0.000051892 9 1 -0.000016714 -0.000110712 0.000051892 10 1 0.000010782 -0.000003813 -0.000149163 11 1 -0.000012226 0.000078893 -0.000019591 12 1 0.000012226 -0.000078893 -0.000019591 13 1 0.000135184 0.000007674 -0.000017194 14 1 -0.000135184 -0.000007674 -0.000017194 ------------------------------------------------------------------- Cartesian Forces: Max 0.000297651 RMS 0.000109687 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000151836 RMS 0.000064350 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= -1.16D-05 DEPred=-7.19D-06 R= 1.62D+00 TightC=F SS= 1.41D+00 RLast= 2.43D-02 DXNew= 1.3493D+00 7.2767D-02 Trust test= 1.62D+00 RLast= 2.43D-02 DXMaxT set to 8.02D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00227 0.01277 0.01331 0.01633 0.01980 Eigenvalues --- 0.02218 0.02344 0.03810 0.04207 0.05462 Eigenvalues --- 0.06004 0.09206 0.09330 0.09679 0.12030 Eigenvalues --- 0.12783 0.15956 0.15980 0.15998 0.20519 Eigenvalues --- 0.20955 0.21999 0.28081 0.30978 0.31624 Eigenvalues --- 0.32381 0.32400 0.32884 0.33337 0.35142 Eigenvalues --- 0.35143 0.35177 0.35214 0.37292 0.53658 Eigenvalues --- 0.56025 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-8.26956489D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13550 0.01791 -0.33109 0.17768 Iteration 1 RMS(Cart)= 0.00222801 RMS(Int)= 0.00002034 Iteration 2 RMS(Cart)= 0.00000291 RMS(Int)= 0.00002021 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002021 ClnCor: largest displacement from symmetrization is 5.43D-13 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53880 -0.00012 0.00005 -0.00027 -0.00024 2.53856 R2 2.85787 -0.00009 -0.00055 0.00030 -0.00025 2.85762 R3 2.05583 -0.00001 0.00003 -0.00007 -0.00003 2.05579 R4 2.77189 0.00014 0.00015 0.00036 0.00049 2.77238 R5 2.05558 0.00000 -0.00005 0.00004 -0.00001 2.05557 R6 2.53880 -0.00012 0.00005 -0.00027 -0.00024 2.53856 R7 2.05558 0.00000 -0.00005 0.00004 -0.00001 2.05557 R8 2.85787 -0.00009 -0.00055 0.00030 -0.00025 2.85762 R9 2.05583 -0.00001 0.00003 -0.00007 -0.00003 2.05579 R10 2.90980 0.00005 0.00008 -0.00020 -0.00010 2.90970 R11 2.07167 0.00006 0.00037 -0.00019 0.00018 2.07185 R12 2.08514 0.00014 0.00077 -0.00022 0.00055 2.08569 R13 2.07167 0.00006 0.00037 -0.00019 0.00018 2.07185 R14 2.08514 0.00014 0.00077 -0.00022 0.00055 2.08569 A1 2.10203 0.00000 -0.00040 0.00000 -0.00036 2.10167 A2 2.10697 0.00015 0.00131 0.00015 0.00144 2.10841 A3 2.07201 -0.00015 -0.00081 -0.00015 -0.00098 2.07102 A4 2.10726 -0.00001 -0.00018 -0.00014 -0.00032 2.10694 A5 2.10569 0.00013 0.00085 0.00041 0.00126 2.10695 A6 2.07007 -0.00012 -0.00069 -0.00026 -0.00096 2.06912 A7 2.10726 -0.00001 -0.00018 -0.00014 -0.00032 2.10694 A8 2.07007 -0.00012 -0.00069 -0.00026 -0.00096 2.06912 A9 2.10569 0.00013 0.00085 0.00041 0.00126 2.10695 A10 2.10203 0.00000 -0.00040 0.00000 -0.00036 2.10167 A11 2.10697 0.00015 0.00131 0.00015 0.00144 2.10841 A12 2.07201 -0.00015 -0.00081 -0.00015 -0.00098 2.07102 A13 1.95409 -0.00001 -0.00041 -0.00036 -0.00068 1.95341 A14 1.93530 -0.00005 -0.00014 -0.00021 -0.00038 1.93492 A15 1.89204 0.00001 0.00018 0.00028 0.00044 1.89249 A16 1.91819 0.00004 0.00074 -0.00018 0.00053 1.91872 A17 1.91169 0.00002 -0.00047 0.00052 0.00004 1.91173 A18 1.84928 -0.00001 0.00010 -0.00001 0.00010 1.84938 A19 1.95409 -0.00001 -0.00041 -0.00036 -0.00068 1.95341 A20 1.93530 -0.00005 -0.00014 -0.00021 -0.00038 1.93492 A21 1.89204 0.00001 0.00018 0.00028 0.00044 1.89249 A22 1.91819 0.00004 0.00074 -0.00018 0.00053 1.91872 A23 1.91169 0.00002 -0.00047 0.00052 0.00004 1.91173 A24 1.84928 -0.00001 0.00010 -0.00001 0.00010 1.84938 D1 -0.03551 0.00003 0.00169 0.00007 0.00176 -0.03375 D2 3.08618 0.00000 0.00080 0.00028 0.00108 3.08726 D3 -3.10537 0.00003 0.00023 -0.00001 0.00022 -3.10515 D4 0.01632 0.00000 -0.00066 0.00020 -0.00045 0.01586 D5 0.52205 0.00001 0.00089 0.00098 0.00188 0.52393 D6 2.67134 0.00002 0.00144 0.00034 0.00179 2.67314 D7 -1.58871 -0.00001 0.00160 0.00037 0.00196 -1.58675 D8 -2.68985 0.00002 0.00240 0.00107 0.00348 -2.68637 D9 -0.54056 0.00003 0.00296 0.00043 0.00339 -0.53717 D10 1.48257 0.00000 0.00311 0.00046 0.00356 1.48613 D11 -0.23634 -0.00007 -0.00317 -0.00064 -0.00383 -0.24017 D12 2.92476 -0.00004 -0.00233 -0.00086 -0.00319 2.92157 D13 2.92476 -0.00004 -0.00233 -0.00086 -0.00319 2.92157 D14 -0.19733 -0.00001 -0.00148 -0.00107 -0.00255 -0.19988 D15 -0.03551 0.00003 0.00169 0.00007 0.00176 -0.03375 D16 -3.10537 0.00003 0.00023 -0.00001 0.00022 -3.10515 D17 3.08618 0.00000 0.00080 0.00028 0.00108 3.08726 D18 0.01632 0.00000 -0.00066 0.00020 -0.00045 0.01586 D19 0.52205 0.00001 0.00089 0.00098 0.00188 0.52393 D20 2.67134 0.00002 0.00144 0.00034 0.00179 2.67314 D21 -1.58871 -0.00001 0.00160 0.00037 0.00196 -1.58675 D22 -2.68985 0.00002 0.00240 0.00107 0.00348 -2.68637 D23 -0.54056 0.00003 0.00296 0.00043 0.00339 -0.53717 D24 1.48257 0.00000 0.00311 0.00046 0.00356 1.48613 D25 -0.73146 -0.00005 -0.00230 -0.00136 -0.00367 -0.73513 D26 -2.89039 -0.00001 -0.00237 -0.00071 -0.00309 -2.89347 D27 1.36790 -0.00003 -0.00264 -0.00089 -0.00353 1.36436 D28 -2.89039 -0.00001 -0.00237 -0.00071 -0.00309 -2.89347 D29 1.23387 0.00003 -0.00244 -0.00005 -0.00250 1.23137 D30 -0.79103 0.00001 -0.00271 -0.00023 -0.00294 -0.79398 D31 1.36790 -0.00003 -0.00264 -0.00089 -0.00353 1.36436 D32 -0.79103 0.00001 -0.00271 -0.00023 -0.00294 -0.79398 D33 -2.81594 -0.00001 -0.00299 -0.00042 -0.00339 -2.81933 Item Value Threshold Converged? Maximum Force 0.000152 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.006502 0.001800 NO RMS Displacement 0.002229 0.001200 NO Predicted change in Energy=-1.707328D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006931 -1.426467 0.105618 2 6 0 0.074687 -0.729728 1.252153 3 6 0 -0.074687 0.729728 1.252153 4 6 0 -0.006931 1.426467 0.105618 5 6 0 0.268563 0.721512 -1.203524 6 6 0 -0.268563 -0.721512 -1.203524 7 1 0 0.083785 -2.511626 0.107801 8 1 0 0.222456 -1.237215 2.202858 9 1 0 -0.222456 1.237215 2.202858 10 1 0 -0.083785 2.511626 0.107801 11 1 0 -0.158884 1.279483 -2.044948 12 1 0 0.158884 -1.279483 -2.044948 13 1 0 1.359505 0.709216 -1.370406 14 1 0 -1.359505 -0.709216 -1.370406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343347 0.000000 3 C 2.443436 1.467080 0.000000 4 C 2.852967 2.443436 1.343347 0.000000 5 C 2.529055 2.859027 2.479564 1.512187 0.000000 6 C 1.512187 2.479564 2.859027 2.529055 1.539748 7 H 1.087879 2.117731 3.441079 3.939138 3.493837 8 H 2.116763 1.087758 2.204767 3.397975 3.929654 9 H 3.397975 2.204767 1.087758 2.116763 3.480013 10 H 3.939138 3.441079 2.117731 1.087879 2.246826 11 H 3.460432 3.868121 3.343680 2.160932 1.096374 12 H 2.160932 3.343680 3.868121 3.460432 2.173477 13 H 2.927327 3.255631 2.989171 2.135471 1.103700 14 H 2.135471 2.989171 3.255631 2.927327 2.173808 6 7 8 9 10 6 C 0.000000 7 H 2.246826 0.000000 8 H 3.480013 2.456139 0.000000 9 H 3.929654 4.305445 2.514110 0.000000 10 H 3.493837 5.026045 4.305445 2.456139 0.000000 11 H 2.173477 4.366431 4.952074 4.248492 2.481561 12 H 1.096374 2.481561 4.248492 4.952074 4.366431 13 H 2.173808 3.766481 4.224889 3.943297 2.741689 14 H 1.103700 2.741689 3.943297 4.224889 3.766481 11 12 13 14 11 H 0.000000 12 H 2.578619 0.000000 13 H 1.756620 2.418971 0.000000 14 H 2.418971 1.756620 3.066751 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.047031 1.425708 0.113764 2 6 0 -0.047031 0.732031 1.260299 3 6 0 0.047031 -0.732031 1.260299 4 6 0 -0.047031 -1.425708 0.113764 5 6 0 -0.295663 -0.710837 -1.195378 6 6 0 0.295663 0.710837 -1.195378 7 1 0 0.011279 2.512997 0.115947 8 1 0 -0.175498 1.244744 2.211004 9 1 0 0.175498 -1.244744 2.211004 10 1 0 -0.011279 -2.512997 0.115947 11 1 0 0.110373 -1.284577 -2.036802 12 1 0 -0.110373 1.284577 -2.036802 13 1 0 -1.385358 -0.657285 -1.362260 14 1 0 1.385358 0.657285 -1.362260 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0548076 5.0408222 2.6735825 Standard basis: 6-31G(d) (6D, 7F) There are 53 symmetry adapted cartesian basis functions of A symmetry. There are 53 symmetry adapted cartesian basis functions of B symmetry. There are 53 symmetry adapted basis functions of A symmetry. There are 53 symmetry adapted basis functions of B symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5568676585 Hartrees. NAtoms= 14 NActive= 14 NUniq= 7 SFac= 4.00D+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= 1.00D-03 NBF= 53 53 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 53 53 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\exercise\exercise 2\hexa_b3lyp_631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000332 Ang= 0.04 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=24192598. 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) = -233.418916532 A.U. after 8 cycles NFock= 8 Conv=0.40D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000023547 -0.000004941 0.000053081 2 6 0.000004644 -0.000092035 -0.000029835 3 6 -0.000004644 0.000092035 -0.000029835 4 6 -0.000023547 0.000004941 0.000053081 5 6 0.000050266 -0.000046722 -0.000044525 6 6 -0.000050266 0.000046722 -0.000044525 7 1 -0.000005535 -0.000007050 -0.000000102 8 1 0.000002799 0.000007376 0.000004116 9 1 -0.000002799 -0.000007376 0.000004116 10 1 0.000005535 0.000007050 -0.000000102 11 1 0.000005687 0.000005956 0.000007075 12 1 -0.000005687 -0.000005956 0.000007075 13 1 -0.000033666 0.000001212 0.000010190 14 1 0.000033666 -0.000001212 0.000010190 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092035 RMS 0.000031613 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000070410 RMS 0.000013899 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= -1.71D-06 DEPred=-1.71D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.59D-02 DXNew= 1.3493D+00 4.7597D-02 Trust test= 1.00D+00 RLast= 1.59D-02 DXMaxT set to 8.02D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00233 0.01278 0.01335 0.01634 0.01975 Eigenvalues --- 0.02233 0.02345 0.03814 0.04226 0.05462 Eigenvalues --- 0.05994 0.09008 0.09325 0.09580 0.12025 Eigenvalues --- 0.12303 0.15958 0.15988 0.15998 0.20509 Eigenvalues --- 0.20943 0.21999 0.28063 0.30976 0.31657 Eigenvalues --- 0.32381 0.32884 0.32970 0.33226 0.35141 Eigenvalues --- 0.35142 0.35177 0.35215 0.38156 0.53653 Eigenvalues --- 0.55708 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-2.62626057D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.25228 -0.28380 0.01638 0.05043 -0.03529 Iteration 1 RMS(Cart)= 0.00075999 RMS(Int)= 0.00000649 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000648 ClnCor: largest displacement from symmetrization is 6.65D-13 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53856 -0.00003 -0.00002 -0.00001 -0.00003 2.53853 R2 2.85762 0.00004 0.00005 0.00009 0.00014 2.85776 R3 2.05579 0.00001 -0.00002 0.00004 0.00001 2.05581 R4 2.77238 0.00007 0.00003 0.00019 0.00022 2.77260 R5 2.05557 0.00000 0.00001 -0.00001 0.00000 2.05557 R6 2.53856 -0.00003 -0.00002 -0.00001 -0.00003 2.53853 R7 2.05557 0.00000 0.00001 -0.00001 0.00000 2.05557 R8 2.85762 0.00004 0.00005 0.00009 0.00014 2.85776 R9 2.05579 0.00001 -0.00002 0.00004 0.00001 2.05581 R10 2.90970 -0.00001 -0.00012 -0.00003 -0.00016 2.90955 R11 2.07185 0.00000 -0.00003 0.00002 0.00000 2.07184 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 2.08569 -0.00004 -0.00001 -0.00008 -0.00010 2.08559 A1 2.10167 -0.00001 -0.00012 -0.00006 -0.00020 2.10148 A2 2.10841 0.00000 0.00005 0.00004 0.00009 2.10850 A3 2.07102 0.00000 0.00008 0.00002 0.00010 2.07112 A4 2.10694 0.00000 -0.00007 0.00002 -0.00006 2.10689 A5 2.10695 0.00001 0.00009 0.00003 0.00012 2.10707 A6 2.06912 -0.00001 -0.00002 -0.00005 -0.00006 2.06905 A7 2.10694 0.00000 -0.00007 0.00002 -0.00006 2.10689 A8 2.06912 -0.00001 -0.00002 -0.00005 -0.00006 2.06905 A9 2.10695 0.00001 0.00009 0.00003 0.00012 2.10707 A10 2.10167 -0.00001 -0.00012 -0.00006 -0.00020 2.10148 A11 2.10841 0.00000 0.00005 0.00004 0.00009 2.10850 A12 2.07102 0.00000 0.00008 0.00002 0.00010 2.07112 A13 1.95341 0.00000 -0.00026 0.00002 -0.00026 1.95314 A14 1.93492 -0.00001 0.00003 -0.00004 0.00000 1.93492 A15 1.89249 0.00000 0.00006 -0.00002 0.00004 1.89253 A16 1.91872 0.00001 0.00002 0.00013 0.00015 1.91888 A17 1.91173 0.00000 0.00007 -0.00009 -0.00002 1.91171 A18 1.84938 0.00000 0.00010 0.00000 0.00010 1.84948 A19 1.95341 0.00000 -0.00026 0.00002 -0.00026 1.95314 A20 1.93492 -0.00001 0.00003 -0.00004 0.00000 1.93492 A21 1.89249 0.00000 0.00006 -0.00002 0.00004 1.89253 A22 1.91872 0.00001 0.00002 0.00013 0.00015 1.91888 A23 1.91173 0.00000 0.00007 -0.00009 -0.00002 1.91171 A24 1.84938 0.00000 0.00010 0.00000 0.00010 1.84948 D1 -0.03375 0.00000 0.00009 -0.00005 0.00004 -0.03371 D2 3.08726 0.00000 0.00006 0.00000 0.00006 3.08732 D3 -3.10515 0.00001 0.00002 0.00010 0.00012 -3.10503 D4 0.01586 0.00000 -0.00001 0.00015 0.00015 0.01601 D5 0.52393 0.00000 0.00095 0.00008 0.00102 0.52495 D6 2.67314 0.00001 0.00081 0.00023 0.00103 2.67417 D7 -1.58675 0.00000 0.00099 0.00020 0.00118 -1.58557 D8 -2.68637 0.00000 0.00101 -0.00007 0.00094 -2.68543 D9 -0.53717 0.00000 0.00087 0.00008 0.00095 -0.53622 D10 1.48613 0.00000 0.00105 0.00005 0.00110 1.48723 D11 -0.24017 0.00000 -0.00067 0.00005 -0.00061 -0.24078 D12 2.92157 0.00000 -0.00063 -0.00001 -0.00064 2.92093 D13 2.92157 0.00000 -0.00063 -0.00001 -0.00064 2.92093 D14 -0.19988 0.00000 -0.00060 -0.00006 -0.00067 -0.20054 D15 -0.03375 0.00000 0.00009 -0.00005 0.00004 -0.03371 D16 -3.10515 0.00001 0.00002 0.00010 0.00012 -3.10503 D17 3.08726 0.00000 0.00006 0.00000 0.00006 3.08732 D18 0.01586 0.00000 -0.00001 0.00015 0.00015 0.01601 D19 0.52393 0.00000 0.00095 0.00008 0.00102 0.52495 D20 2.67314 0.00001 0.00081 0.00023 0.00103 2.67417 D21 -1.58675 0.00000 0.00099 0.00020 0.00118 -1.58557 D22 -2.68637 0.00000 0.00101 -0.00007 0.00094 -2.68543 D23 -0.53717 0.00000 0.00087 0.00008 0.00095 -0.53622 D24 1.48613 0.00000 0.00105 0.00005 0.00110 1.48723 D25 -0.73513 -0.00001 -0.00141 -0.00011 -0.00151 -0.73664 D26 -2.89347 0.00000 -0.00128 -0.00017 -0.00144 -2.89491 D27 1.36436 -0.00001 -0.00145 -0.00019 -0.00164 1.36272 D28 -2.89347 0.00000 -0.00128 -0.00017 -0.00144 -2.89491 D29 1.23137 0.00000 -0.00115 -0.00022 -0.00137 1.23000 D30 -0.79398 0.00000 -0.00133 -0.00024 -0.00157 -0.79555 D31 1.36436 -0.00001 -0.00145 -0.00019 -0.00164 1.36272 D32 -0.79398 0.00000 -0.00133 -0.00024 -0.00157 -0.79555 D33 -2.81933 0.00000 -0.00150 -0.00027 -0.00177 -2.82110 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.002546 0.001800 NO RMS Displacement 0.000760 0.001200 YES Predicted change in Energy=-4.980602D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007247 -1.426483 0.105486 2 6 0 0.075037 -0.729751 1.252004 3 6 0 -0.075037 0.729751 1.252004 4 6 0 -0.007247 1.426483 0.105486 5 6 0 0.268963 0.721319 -1.203477 6 6 0 -0.268963 -0.721319 -1.203477 7 1 0 0.084485 -2.511622 0.107529 8 1 0 0.223357 -1.237075 2.202711 9 1 0 -0.223357 1.237075 2.202711 10 1 0 -0.084485 2.511622 0.107529 11 1 0 -0.157537 1.279469 -2.045259 12 1 0 0.157537 -1.279469 -2.045259 13 1 0 1.359984 0.708327 -1.369442 14 1 0 -1.359984 -0.708327 -1.369442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343330 0.000000 3 C 2.443485 1.467196 0.000000 4 C 2.853003 2.443485 1.343330 0.000000 5 C 2.528820 2.858775 2.479474 1.512260 0.000000 6 C 1.512260 2.479474 2.858775 2.528820 1.539665 7 H 1.087887 2.117777 3.441187 3.939174 3.493519 8 H 2.116822 1.087760 2.204832 3.397951 3.929313 9 H 3.397951 2.204832 1.087760 2.116822 3.480014 10 H 3.939174 3.441187 2.117777 1.087887 2.246964 11 H 3.460496 3.868203 3.343791 2.160996 1.096371 12 H 2.160996 3.343791 3.868203 3.460496 2.173515 13 H 2.926213 3.254402 2.988599 2.135528 1.103649 14 H 2.135528 2.988599 3.254402 2.926213 2.173683 6 7 8 9 10 6 C 0.000000 7 H 2.246964 0.000000 8 H 3.480014 2.456328 0.000000 9 H 3.929313 4.305495 2.514154 0.000000 10 H 3.493519 5.026085 4.305495 2.456328 0.000000 11 H 2.173515 4.366399 4.952103 4.248692 2.481539 12 H 1.096371 2.481539 4.248692 4.952103 4.366399 13 H 2.173683 3.765158 4.223362 3.942946 2.742227 14 H 1.103649 2.742227 3.942946 4.223362 3.765158 11 12 13 14 11 H 0.000000 12 H 2.578261 0.000000 13 H 1.756645 2.419492 0.000000 14 H 2.419492 1.756645 3.066779 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.047154 1.425722 0.113685 2 6 0 -0.047154 0.732081 1.260203 3 6 0 0.047154 -0.732081 1.260203 4 6 0 -0.047154 -1.425722 0.113685 5 6 0 -0.296273 -0.710538 -1.195277 6 6 0 0.296273 0.710538 -1.195277 7 1 0 0.011353 2.513017 0.115728 8 1 0 -0.176021 1.244692 2.210911 9 1 0 0.176021 -1.244692 2.210911 10 1 0 -0.011353 -2.513017 0.115728 11 1 0 0.108632 -1.284545 -2.037060 12 1 0 -0.108632 1.284545 -2.037060 13 1 0 -1.386006 -0.655951 -1.361242 14 1 0 1.386006 0.655951 -1.361242 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547473 5.0411134 2.6739464 Standard basis: 6-31G(d) (6D, 7F) There are 53 symmetry adapted cartesian basis functions of A symmetry. There are 53 symmetry adapted cartesian basis functions of B symmetry. There are 53 symmetry adapted basis functions of A symmetry. There are 53 symmetry adapted basis functions of B symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5602492315 Hartrees. NAtoms= 14 NActive= 14 NUniq= 7 SFac= 4.00D+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= 1.00D-03 NBF= 53 53 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 53 53 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\exercise\exercise 2\hexa_b3lyp_631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000124 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=24192598. 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) = -233.418916599 A.U. after 7 cycles NFock= 7 Conv=0.26D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000000479 -0.000000047 0.000016604 2 6 0.000000221 -0.000016642 -0.000007747 3 6 -0.000000221 0.000016642 -0.000007747 4 6 0.000000479 0.000000047 0.000016604 5 6 0.000006434 -0.000010700 -0.000018388 6 6 -0.000006434 0.000010700 -0.000018388 7 1 -0.000002443 0.000000465 0.000001302 8 1 -0.000001341 0.000002165 0.000001296 9 1 0.000001341 -0.000002165 0.000001296 10 1 0.000002443 -0.000000465 0.000001302 11 1 0.000000613 -0.000000719 0.000005522 12 1 -0.000000613 0.000000719 0.000005522 13 1 -0.000004346 0.000002551 0.000001411 14 1 0.000004346 -0.000002551 0.000001411 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018388 RMS 0.000007502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012396 RMS 0.000003223 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= -6.69D-08 DEPred=-4.98D-08 R= 1.34D+00 Trust test= 1.34D+00 RLast= 6.09D-03 DXMaxT set to 8.02D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00264 0.01278 0.01333 0.01634 0.01962 Eigenvalues --- 0.02264 0.02345 0.03815 0.04203 0.05462 Eigenvalues --- 0.06010 0.08891 0.09322 0.09408 0.12023 Eigenvalues --- 0.12105 0.15938 0.15958 0.15998 0.20504 Eigenvalues --- 0.20979 0.21999 0.28045 0.30976 0.31362 Eigenvalues --- 0.32316 0.32381 0.32884 0.33372 0.35030 Eigenvalues --- 0.35142 0.35163 0.35177 0.35449 0.53652 Eigenvalues --- 0.54558 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: 1.07641 -0.08883 0.00882 -0.00356 0.00715 Iteration 1 RMS(Cart)= 0.00020844 RMS(Int)= 0.00000113 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000113 ClnCor: largest displacement from symmetrization is 6.16D-13 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53853 -0.00001 -0.00002 -0.00001 -0.00003 2.53850 R2 2.85776 0.00001 0.00002 0.00003 0.00004 2.85780 R3 2.05581 0.00000 0.00001 -0.00001 0.00000 2.05581 R4 2.77260 0.00001 0.00004 -0.00001 0.00003 2.77263 R5 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R6 2.53853 -0.00001 -0.00002 -0.00001 -0.00003 2.53850 R7 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R8 2.85776 0.00001 0.00002 0.00003 0.00004 2.85780 R9 2.05581 0.00000 0.00001 -0.00001 0.00000 2.05581 R10 2.90955 0.00000 0.00003 -0.00001 0.00002 2.90957 R11 2.07184 0.00000 -0.00001 0.00000 -0.00001 2.07183 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 2.08559 -0.00001 -0.00002 0.00000 -0.00002 2.08557 A1 2.10148 0.00000 0.00004 0.00001 0.00005 2.10153 A2 2.10850 0.00000 0.00000 -0.00001 -0.00001 2.10849 A3 2.07112 0.00000 -0.00004 0.00001 -0.00004 2.07109 A4 2.10689 0.00000 0.00001 0.00000 0.00001 2.10690 A5 2.10707 0.00000 0.00001 0.00002 0.00002 2.10709 A6 2.06905 0.00000 -0.00002 -0.00001 -0.00003 2.06902 A7 2.10689 0.00000 0.00001 0.00000 0.00001 2.10690 A8 2.06905 0.00000 -0.00002 -0.00001 -0.00003 2.06902 A9 2.10707 0.00000 0.00001 0.00002 0.00002 2.10709 A10 2.10148 0.00000 0.00004 0.00001 0.00005 2.10153 A11 2.10850 0.00000 0.00000 -0.00001 -0.00001 2.10849 A12 2.07112 0.00000 -0.00004 0.00001 -0.00004 2.07109 A13 1.95314 0.00000 0.00007 0.00000 0.00007 1.95321 A14 1.93492 0.00000 -0.00004 -0.00001 -0.00006 1.93487 A15 1.89253 0.00000 0.00000 -0.00003 -0.00003 1.89249 A16 1.91888 0.00000 -0.00002 0.00000 -0.00001 1.91886 A17 1.91171 0.00000 0.00003 0.00002 0.00005 1.91176 A18 1.84948 0.00000 -0.00004 0.00002 -0.00001 1.84947 A19 1.95314 0.00000 0.00007 0.00000 0.00007 1.95321 A20 1.93492 0.00000 -0.00004 -0.00001 -0.00006 1.93487 A21 1.89253 0.00000 0.00000 -0.00003 -0.00003 1.89249 A22 1.91888 0.00000 -0.00002 0.00000 -0.00001 1.91886 A23 1.91171 0.00000 0.00003 0.00002 0.00005 1.91176 A24 1.84948 0.00000 -0.00004 0.00002 -0.00001 1.84947 D1 -0.03371 0.00000 -0.00002 0.00002 0.00000 -0.03371 D2 3.08732 0.00000 -0.00001 0.00001 0.00001 3.08733 D3 -3.10503 0.00000 0.00003 -0.00003 0.00000 -3.10502 D4 0.01601 0.00000 0.00004 -0.00003 0.00001 0.01602 D5 0.52495 0.00000 -0.00025 -0.00002 -0.00026 0.52469 D6 2.67417 0.00000 -0.00025 -0.00002 -0.00027 2.67389 D7 -1.58557 0.00000 -0.00032 -0.00002 -0.00034 -1.58591 D8 -2.68543 0.00000 -0.00029 0.00003 -0.00026 -2.68569 D9 -0.53622 0.00000 -0.00029 0.00002 -0.00027 -0.53649 D10 1.48723 0.00000 -0.00036 0.00002 -0.00034 1.48689 D11 -0.24078 0.00000 0.00016 -0.00002 0.00014 -0.24063 D12 2.92093 0.00000 0.00016 -0.00001 0.00014 2.92107 D13 2.92093 0.00000 0.00016 -0.00001 0.00014 2.92107 D14 -0.20054 0.00000 0.00015 -0.00001 0.00014 -0.20041 D15 -0.03371 0.00000 -0.00002 0.00002 0.00000 -0.03371 D16 -3.10503 0.00000 0.00003 -0.00003 0.00000 -3.10502 D17 3.08732 0.00000 -0.00001 0.00001 0.00001 3.08733 D18 0.01601 0.00000 0.00004 -0.00003 0.00001 0.01602 D19 0.52495 0.00000 -0.00025 -0.00002 -0.00026 0.52469 D20 2.67417 0.00000 -0.00025 -0.00002 -0.00027 2.67389 D21 -1.58557 0.00000 -0.00032 -0.00002 -0.00034 -1.58591 D22 -2.68543 0.00000 -0.00029 0.00003 -0.00026 -2.68569 D23 -0.53622 0.00000 -0.00029 0.00002 -0.00027 -0.53649 D24 1.48723 0.00000 -0.00036 0.00002 -0.00034 1.48689 D25 -0.73664 0.00000 0.00037 0.00002 0.00039 -0.73625 D26 -2.89491 0.00000 0.00039 0.00004 0.00042 -2.89449 D27 1.36272 0.00000 0.00043 0.00000 0.00042 1.36314 D28 -2.89491 0.00000 0.00039 0.00004 0.00042 -2.89449 D29 1.23000 0.00000 0.00041 0.00005 0.00046 1.23046 D30 -0.79555 0.00000 0.00045 0.00001 0.00046 -0.79509 D31 1.36272 0.00000 0.00043 0.00000 0.00042 1.36314 D32 -0.79555 0.00000 0.00045 0.00001 0.00046 -0.79509 D33 -2.82110 0.00000 0.00049 -0.00003 0.00046 -2.82064 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000685 0.001800 YES RMS Displacement 0.000208 0.001200 YES Predicted change in Energy=-3.673567D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3433 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5123 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0879 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4672 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0878 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3433 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0878 -DE/DX = 0.0 ! ! R8 R(4,5) 1.5123 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0879 -DE/DX = 0.0 ! ! R10 R(5,6) 1.5397 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0964 -DE/DX = 0.0 ! ! R12 R(5,13) 1.1036 -DE/DX = 0.0 ! ! R13 R(6,12) 1.0964 -DE/DX = 0.0 ! ! R14 R(6,14) 1.1036 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.4057 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.8081 -DE/DX = 0.0 ! ! A3 A(6,1,7) 118.6667 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.7157 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.7261 -DE/DX = 0.0 ! ! A6 A(3,2,8) 118.548 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.7157 -DE/DX = 0.0 ! ! A8 A(2,3,9) 118.548 -DE/DX = 0.0 ! ! A9 A(4,3,9) 120.7261 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.4057 -DE/DX = 0.0 ! ! A11 A(3,4,10) 120.8081 -DE/DX = 0.0 ! ! A12 A(5,4,10) 118.6667 -DE/DX = 0.0 ! ! A13 A(4,5,6) 111.9069 -DE/DX = 0.0 ! ! A14 A(4,5,11) 110.863 -DE/DX = 0.0 ! ! A15 A(4,5,13) 108.4338 -DE/DX = 0.0 ! ! A16 A(6,5,11) 109.9436 -DE/DX = 0.0 ! ! A17 A(6,5,13) 109.533 -DE/DX = 0.0 ! ! A18 A(11,5,13) 105.9676 -DE/DX = 0.0 ! ! A19 A(1,6,5) 111.9069 -DE/DX = 0.0 ! ! A20 A(1,6,12) 110.863 -DE/DX = 0.0 ! ! A21 A(1,6,14) 108.4338 -DE/DX = 0.0 ! ! A22 A(5,6,12) 109.9436 -DE/DX = 0.0 ! ! A23 A(5,6,14) 109.533 -DE/DX = 0.0 ! ! A24 A(12,6,14) 105.9676 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.9315 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 176.8906 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -177.9048 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.9173 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 30.0775 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 153.2186 -DE/DX = 0.0 ! ! D7 D(2,1,6,14) -90.8465 -DE/DX = 0.0 ! ! D8 D(7,1,6,5) -153.8639 -DE/DX = 0.0 ! ! D9 D(7,1,6,12) -30.7229 -DE/DX = 0.0 ! ! D10 D(7,1,6,14) 85.212 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -13.7957 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 167.357 -DE/DX = 0.0 ! ! D13 D(8,2,3,4) 167.357 -DE/DX = 0.0 ! ! D14 D(8,2,3,9) -11.4904 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) -1.9315 -DE/DX = 0.0 ! ! D16 D(2,3,4,10) -177.9048 -DE/DX = 0.0 ! ! D17 D(9,3,4,5) 176.8906 -DE/DX = 0.0 ! ! D18 D(9,3,4,10) 0.9173 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 30.0775 -DE/DX = 0.0 ! ! D20 D(3,4,5,11) 153.2186 -DE/DX = 0.0 ! ! D21 D(3,4,5,13) -90.8465 -DE/DX = 0.0 ! ! D22 D(10,4,5,6) -153.8639 -DE/DX = 0.0 ! ! D23 D(10,4,5,11) -30.7229 -DE/DX = 0.0 ! ! D24 D(10,4,5,13) 85.212 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) -42.2066 -DE/DX = 0.0 ! ! D26 D(4,5,6,12) -165.8663 -DE/DX = 0.0 ! ! D27 D(4,5,6,14) 78.0782 -DE/DX = 0.0 ! ! D28 D(11,5,6,1) -165.8663 -DE/DX = 0.0 ! ! D29 D(11,5,6,12) 70.4741 -DE/DX = 0.0 ! ! D30 D(11,5,6,14) -45.5815 -DE/DX = 0.0 ! ! D31 D(13,5,6,1) 78.0782 -DE/DX = 0.0 ! ! D32 D(13,5,6,12) -45.5815 -DE/DX = 0.0 ! ! D33 D(13,5,6,14) -161.6371 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007247 -1.426483 0.105486 2 6 0 0.075037 -0.729751 1.252004 3 6 0 -0.075037 0.729751 1.252004 4 6 0 -0.007247 1.426483 0.105486 5 6 0 0.268963 0.721319 -1.203477 6 6 0 -0.268963 -0.721319 -1.203477 7 1 0 0.084485 -2.511622 0.107529 8 1 0 0.223357 -1.237075 2.202711 9 1 0 -0.223357 1.237075 2.202711 10 1 0 -0.084485 2.511622 0.107529 11 1 0 -0.157537 1.279469 -2.045259 12 1 0 0.157537 -1.279469 -2.045259 13 1 0 1.359984 0.708327 -1.369442 14 1 0 -1.359984 -0.708327 -1.369442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343330 0.000000 3 C 2.443485 1.467196 0.000000 4 C 2.853003 2.443485 1.343330 0.000000 5 C 2.528820 2.858775 2.479474 1.512260 0.000000 6 C 1.512260 2.479474 2.858775 2.528820 1.539665 7 H 1.087887 2.117777 3.441187 3.939174 3.493519 8 H 2.116822 1.087760 2.204832 3.397951 3.929313 9 H 3.397951 2.204832 1.087760 2.116822 3.480014 10 H 3.939174 3.441187 2.117777 1.087887 2.246964 11 H 3.460496 3.868203 3.343791 2.160996 1.096371 12 H 2.160996 3.343791 3.868203 3.460496 2.173515 13 H 2.926213 3.254402 2.988599 2.135528 1.103649 14 H 2.135528 2.988599 3.254402 2.926213 2.173683 6 7 8 9 10 6 C 0.000000 7 H 2.246964 0.000000 8 H 3.480014 2.456328 0.000000 9 H 3.929313 4.305495 2.514154 0.000000 10 H 3.493519 5.026085 4.305495 2.456328 0.000000 11 H 2.173515 4.366399 4.952103 4.248692 2.481539 12 H 1.096371 2.481539 4.248692 4.952103 4.366399 13 H 2.173683 3.765158 4.223362 3.942946 2.742227 14 H 1.103649 2.742227 3.942946 4.223362 3.765158 11 12 13 14 11 H 0.000000 12 H 2.578261 0.000000 13 H 1.756645 2.419492 0.000000 14 H 2.419492 1.756645 3.066779 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.047154 1.425722 0.113685 2 6 0 -0.047154 0.732081 1.260203 3 6 0 0.047154 -0.732081 1.260203 4 6 0 -0.047154 -1.425722 0.113685 5 6 0 -0.296273 -0.710538 -1.195277 6 6 0 0.296273 0.710538 -1.195277 7 1 0 0.011353 2.513017 0.115728 8 1 0 -0.176021 1.244692 2.210911 9 1 0 0.176021 -1.244692 2.210911 10 1 0 -0.011353 -2.513017 0.115728 11 1 0 0.108632 -1.284545 -2.037060 12 1 0 -0.108632 1.284545 -2.037060 13 1 0 -1.386006 -0.655951 -1.361242 14 1 0 1.386006 0.655951 -1.361242 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547473 5.0411134 2.6739464 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) Virtual (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18492 -10.18472 -10.18128 -10.18128 -10.17874 Alpha occ. eigenvalues -- -10.17843 -0.83031 -0.73482 -0.73433 -0.61257 Alpha occ. eigenvalues -- -0.58239 -0.50040 -0.48285 -0.43743 -0.41428 Alpha occ. eigenvalues -- -0.40956 -0.38582 -0.36472 -0.32812 -0.31321 Alpha occ. eigenvalues -- -0.29945 -0.20554 Alpha virt. eigenvalues -- -0.01710 0.08742 0.09760 0.13979 0.14121 Alpha virt. eigenvalues -- 0.15344 0.16856 0.17389 0.19452 0.21216 Alpha virt. eigenvalues -- 0.23455 0.25638 0.26987 0.34213 0.40892 Alpha virt. eigenvalues -- 0.48239 0.48783 0.53096 0.55216 0.58234 Alpha virt. eigenvalues -- 0.58619 0.60160 0.60877 0.63739 0.64308 Alpha virt. eigenvalues -- 0.64834 0.66196 0.72453 0.73461 0.76570 Alpha virt. eigenvalues -- 0.83398 0.85023 0.85168 0.86526 0.87668 Alpha virt. eigenvalues -- 0.90948 0.91247 0.94334 0.95276 0.96499 Alpha virt. eigenvalues -- 1.06332 1.06651 1.08630 1.16668 1.25074 Alpha virt. eigenvalues -- 1.34537 1.38592 1.41096 1.50859 1.51744 Alpha virt. eigenvalues -- 1.57904 1.59846 1.70377 1.72757 1.85287 Alpha virt. eigenvalues -- 1.86102 1.90207 1.93358 1.94357 2.00716 Alpha virt. eigenvalues -- 2.03640 2.05497 2.18138 2.18778 2.22656 Alpha virt. eigenvalues -- 2.23829 2.32796 2.38332 2.38951 2.52027 Alpha virt. eigenvalues -- 2.53031 2.55997 2.60915 2.67931 2.69186 Alpha virt. eigenvalues -- 2.74446 2.94598 3.17492 4.09920 4.16097 Alpha virt. eigenvalues -- 4.17206 4.37329 4.38662 4.60243 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 0.02270 -0.02479 0.69232 0.69415 -0.11407 2 2S 0.00084 -0.00113 0.03444 0.03453 -0.00615 3 2PX 0.00000 0.00003 0.00002 0.00004 -0.00001 4 2PY 0.00013 0.00001 -0.00011 -0.00011 0.00021 5 2PZ 0.00013 -0.00007 -0.00007 -0.00010 -0.00020 6 3S 0.00313 -0.00423 -0.01049 -0.01073 0.00523 7 3PX 0.00025 -0.00028 -0.00024 -0.00012 0.00001 8 3PY -0.00133 0.00173 0.00190 0.00164 -0.00154 9 3PZ -0.00192 0.00161 -0.00001 0.00002 0.00117 10 4XX -0.00040 0.00031 -0.00665 -0.00665 0.00096 11 4YY -0.00030 0.00034 -0.00646 -0.00648 0.00094 12 4ZZ -0.00050 0.00047 -0.00638 -0.00647 0.00087 13 4XY 0.00006 0.00005 0.00001 0.00000 -0.00001 14 4XZ 0.00002 -0.00006 -0.00002 -0.00004 0.00002 15 4YZ -0.00007 0.00012 -0.00011 -0.00008 0.00001 16 2 C 1S 0.00112 -0.00184 0.11372 0.10149 0.69262 17 2S -0.00011 -0.00020 0.00516 0.00470 0.03442 18 2PX 0.00000 0.00006 -0.00003 -0.00002 0.00000 19 2PY 0.00001 0.00004 -0.00003 -0.00019 0.00008 20 2PZ 0.00011 0.00001 0.00022 0.00023 -0.00009 21 3S 0.00037 0.00226 0.00254 0.00299 -0.00823 22 3PX 0.00000 0.00003 0.00025 0.00020 -0.00020 23 3PY 0.00034 -0.00139 0.00026 0.00032 -0.00073 24 3PZ -0.00016 -0.00101 -0.00165 -0.00203 0.00130 25 4XX -0.00011 -0.00004 -0.00124 -0.00107 -0.00676 26 4YY 0.00001 -0.00001 -0.00129 -0.00114 -0.00680 27 4ZZ 0.00000 -0.00005 -0.00123 -0.00114 -0.00652 28 4XY 0.00000 0.00002 0.00000 0.00000 0.00002 29 4XZ -0.00002 0.00003 0.00001 -0.00001 -0.00005 30 4YZ -0.00004 0.00000 0.00007 0.00000 -0.00005 31 3 C 1S 0.00112 0.00184 0.11372 -0.10149 0.69262 32 2S -0.00011 0.00020 0.00516 -0.00470 0.03442 33 2PX 0.00000 0.00006 0.00003 -0.00002 0.00000 34 2PY -0.00001 0.00004 0.00003 -0.00019 -0.00008 35 2PZ 0.00011 -0.00001 0.00022 -0.00023 -0.00009 36 3S 0.00037 -0.00226 0.00254 -0.00299 -0.00823 37 3PX 0.00000 0.00003 -0.00025 0.00020 0.00020 38 3PY -0.00034 -0.00139 -0.00026 0.00032 0.00073 39 3PZ -0.00016 0.00101 -0.00165 0.00203 0.00130 40 4XX -0.00011 0.00004 -0.00124 0.00107 -0.00676 41 4YY 0.00001 0.00001 -0.00129 0.00114 -0.00680 42 4ZZ 0.00000 0.00005 -0.00123 0.00114 -0.00652 43 4XY 0.00000 -0.00002 0.00000 0.00000 0.00002 44 4XZ 0.00002 0.00003 -0.00001 -0.00001 0.00005 45 4YZ 0.00004 0.00000 -0.00007 0.00000 0.00005 46 4 C 1S 0.02270 0.02479 0.69232 -0.69415 -0.11407 47 2S 0.00084 0.00113 0.03444 -0.03453 -0.00615 48 2PX 0.00000 0.00003 -0.00002 0.00004 0.00001 49 2PY -0.00013 0.00001 0.00011 -0.00011 -0.00021 50 2PZ 0.00013 0.00007 -0.00007 0.00010 -0.00020 51 3S 0.00313 0.00423 -0.01049 0.01073 0.00523 52 3PX -0.00025 -0.00028 0.00024 -0.00012 -0.00001 53 3PY 0.00133 0.00173 -0.00190 0.00164 0.00154 54 3PZ -0.00192 -0.00161 -0.00001 -0.00002 0.00117 55 4XX -0.00040 -0.00031 -0.00665 0.00665 0.00096 56 4YY -0.00030 -0.00034 -0.00646 0.00648 0.00094 57 4ZZ -0.00050 -0.00047 -0.00638 0.00647 0.00087 58 4XY 0.00006 -0.00005 0.00001 0.00000 -0.00001 59 4XZ -0.00002 -0.00006 0.00002 -0.00004 -0.00002 60 4YZ 0.00007 0.00012 0.00011 -0.00008 -0.00001 61 5 C 1S 0.70174 0.70184 -0.02279 0.02493 0.00257 62 2S 0.03531 0.03572 -0.00137 0.00125 0.00008 63 2PX -0.00004 0.00004 -0.00001 0.00011 0.00002 64 2PY -0.00001 0.00005 -0.00006 -0.00014 0.00000 65 2PZ 0.00008 0.00004 -0.00019 0.00010 -0.00006 66 3S -0.01091 -0.01836 0.00280 -0.00302 -0.00067 67 3PX 0.00029 -0.00117 -0.00015 -0.00060 -0.00015 68 3PY 0.00110 -0.00199 -0.00002 0.00061 0.00005 69 3PZ -0.00104 -0.00116 0.00164 -0.00116 -0.00021 70 4XX -0.00636 -0.00616 0.00013 -0.00021 -0.00005 71 4YY -0.00659 -0.00608 0.00002 -0.00005 0.00001 72 4ZZ -0.00642 -0.00622 -0.00002 -0.00001 0.00004 73 4XY -0.00014 0.00004 0.00005 0.00000 -0.00002 74 4XZ -0.00003 -0.00006 -0.00005 0.00003 0.00002 75 4YZ 0.00006 0.00002 0.00014 -0.00010 -0.00004 76 6 C 1S 0.70174 -0.70184 -0.02279 -0.02493 0.00257 77 2S 0.03531 -0.03572 -0.00137 -0.00125 0.00008 78 2PX 0.00004 0.00004 0.00001 0.00011 -0.00002 79 2PY 0.00001 0.00005 0.00006 -0.00014 0.00000 80 2PZ 0.00008 -0.00004 -0.00019 -0.00010 -0.00006 81 3S -0.01091 0.01836 0.00280 0.00302 -0.00067 82 3PX -0.00029 -0.00117 0.00015 -0.00060 0.00015 83 3PY -0.00110 -0.00199 0.00002 0.00061 -0.00005 84 3PZ -0.00104 0.00116 0.00164 0.00116 -0.00021 85 4XX -0.00636 0.00616 0.00013 0.00021 -0.00005 86 4YY -0.00659 0.00608 0.00002 0.00005 0.00001 87 4ZZ -0.00642 0.00622 -0.00002 0.00001 0.00004 88 4XY -0.00014 -0.00004 0.00005 0.00000 -0.00002 89 4XZ 0.00003 -0.00006 0.00005 0.00003 -0.00002 90 4YZ -0.00006 0.00002 -0.00014 -0.00010 0.00004 91 7 H 1S -0.00007 0.00005 -0.00031 -0.00028 0.00003 92 2S 0.00037 -0.00020 0.00095 0.00109 0.00008 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 -0.00004 -0.00007 -0.00006 0.00002 -0.00031 96 2S 0.00013 -0.00033 0.00051 -0.00041 0.00116 97 10 H 1S -0.00007 -0.00005 -0.00031 0.00028 0.00003 98 2S 0.00037 0.00020 0.00095 -0.00109 0.00008 99 11 H 1S -0.00008 0.00015 0.00000 0.00009 0.00002 100 2S 0.00174 0.00209 0.00044 0.00025 0.00012 101 12 H 1S -0.00008 -0.00015 0.00000 -0.00009 0.00002 102 2S 0.00174 -0.00209 0.00044 -0.00025 0.00012 103 13 H 1S -0.00006 0.00022 -0.00025 0.00008 0.00000 104 2S 0.00211 0.00196 0.00015 -0.00040 -0.00006 105 14 H 1S -0.00006 -0.00022 -0.00025 -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 -0.83031 -0.73482 -0.73433 -0.61257 1 1 C 1S -0.10184 -0.09271 0.01519 -0.12679 -0.01449 2 2S -0.00550 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-0.00033 -0.00019 92 2S 0.00015 -0.00233 -0.00020 -0.00572 -0.00340 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00009 0.00001 0.00003 0.00044 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 0.00007 0.00001 0.00030 0.00003 99 11 H 1S 0.00000 -0.00012 0.00000 -0.00042 -0.00008 100 2S 0.00013 -0.00208 0.00000 -0.00628 -0.00110 101 12 H 1S -0.00170 0.02778 0.01422 0.02657 0.05707 102 2S -0.00067 0.01076 0.00961 0.01785 0.03650 103 13 H 1S 0.00000 -0.00014 -0.00035 -0.00014 0.00000 104 2S 0.00013 -0.00241 -0.00589 -0.00205 -0.00002 105 14 H 1S -0.00159 0.02636 0.09337 0.00031 0.00195 106 2S -0.00043 0.00858 0.06116 0.00021 0.00113 81 82 83 84 85 81 3S 0.28463 82 3PX 0.00000 0.08532 83 3PY 0.00000 0.00000 0.07604 84 3PZ 0.00000 0.00000 0.00000 0.09150 85 4XX -0.00030 0.00000 0.00000 0.00000 0.00195 86 4YY -0.00290 0.00000 0.00000 0.00000 -0.00020 87 4ZZ -0.00046 0.00000 0.00000 0.00000 -0.00022 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 -0.00333 -0.00012 -0.00267 -0.00221 0.00000 92 2S -0.01237 -0.00044 -0.01048 -0.00807 0.00011 93 8 H 1S 0.00009 0.00001 0.00003 0.00025 0.00000 94 2S 0.00148 0.00013 0.00028 0.00365 0.00000 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00007 0.00000 -0.00006 -0.00012 0.00000 97 10 H 1S 0.00005 0.00001 0.00017 -0.00001 0.00000 98 2S 0.00073 0.00010 0.00232 0.00001 0.00000 99 11 H 1S -0.00231 -0.00003 -0.00248 -0.00033 -0.00001 100 2S -0.00715 -0.00009 -0.00979 -0.00133 -0.00025 101 12 H 1S 0.03186 0.00806 0.01612 0.03594 -0.00080 102 2S 0.00795 0.00856 0.01648 0.03429 -0.00195 103 13 H 1S -0.00169 -0.00231 -0.00148 -0.00020 0.00007 104 2S -0.00622 -0.01039 -0.00389 -0.00042 0.00100 105 14 H 1S 0.03058 0.06158 0.00012 0.00176 0.00748 106 2S 0.00317 0.06220 0.00014 0.00127 0.00711 86 87 88 89 90 86 4YY 0.00114 87 4ZZ -0.00001 0.00125 88 4XY 0.00000 0.00000 0.00060 89 4XZ 0.00000 0.00000 0.00000 0.00066 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00136 91 7 H 1S 0.00004 -0.00001 0.00000 0.00000 0.00003 92 2S 0.00053 -0.00044 -0.00001 0.00000 0.00006 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 -0.00001 99 11 H 1S 0.00006 0.00001 0.00000 0.00000 0.00005 100 2S 0.00023 0.00027 -0.00003 0.00000 0.00022 101 12 H 1S -0.00032 0.00210 0.00066 0.00127 0.00294 102 2S -0.00014 0.00285 0.00013 0.00028 0.00063 103 13 H 1S -0.00002 0.00000 0.00006 0.00000 0.00000 104 2S -0.00047 -0.00018 0.00014 -0.00002 0.00001 105 14 H 1S -0.00098 -0.00095 0.00003 0.00038 0.00000 106 2S -0.00253 -0.00265 0.00000 0.00012 0.00000 91 92 93 94 95 91 7 H 1S 0.21637 92 2S 0.11352 0.15729 93 8 H 1S -0.00002 -0.00114 0.21739 94 2S -0.00103 -0.00584 0.11592 0.16575 95 9 H 1S 0.00000 0.00000 -0.00001 -0.00068 0.21739 96 2S 0.00000 -0.00016 -0.00068 -0.00373 0.11592 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00002 98 2S 0.00000 0.00001 0.00000 -0.00016 -0.00114 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 -0.00014 0.00000 0.00001 0.00000 101 12 H 1S -0.00001 -0.00064 0.00000 0.00000 0.00000 102 2S -0.00067 -0.00284 0.00000 -0.00014 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00003 0.00000 0.00001 0.00000 105 14 H 1S 0.00000 0.00020 0.00000 -0.00001 0.00000 106 2S 0.00021 0.00213 0.00000 -0.00017 0.00000 96 97 98 99 100 96 2S 0.16575 97 10 H 1S -0.00103 0.21637 98 2S -0.00584 0.11352 0.15729 99 11 H 1S 0.00000 -0.00001 -0.00064 0.21525 100 2S -0.00014 -0.00067 -0.00284 0.11367 0.15704 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00005 102 2S 0.00001 0.00000 -0.00014 -0.00005 0.00003 103 13 H 1S -0.00001 0.00000 0.00020 -0.00046 -0.00741 104 2S -0.00017 0.00021 0.00213 -0.00766 -0.02222 105 14 H 1S 0.00000 0.00000 0.00000 -0.00002 -0.00090 106 2S 0.00001 0.00000 0.00003 -0.00118 -0.00487 101 102 103 104 105 101 12 H 1S 0.21525 102 2S 0.11367 0.15704 103 13 H 1S -0.00002 -0.00090 0.21337 104 2S -0.00118 -0.00487 0.11382 0.16547 105 14 H 1S -0.00046 -0.00741 0.00000 0.00047 0.21337 106 2S -0.00766 -0.02222 0.00047 0.00576 0.11382 106 106 2S 0.16547 Gross orbital populations: 1 1 1 C 1S 1.99186 2 2S 0.70786 3 2PX 0.56451 4 2PY 0.74021 5 2PZ 0.74277 6 3S 0.53292 7 3PX 0.41935 8 3PY 0.23158 9 3PZ 0.18346 10 4XX -0.02382 11 4YY 0.01460 12 4ZZ 0.00014 13 4XY 0.00175 14 4XZ 0.00632 15 4YZ 0.00964 16 2 C 1S 1.99184 17 2S 0.70865 18 2PX 0.57615 19 2PY 0.73464 20 2PZ 0.75978 21 3S 0.50230 22 3PX 0.43341 23 3PY 0.19780 24 3PZ 0.20187 25 4XX -0.02385 26 4YY 0.00219 27 4ZZ 0.01005 28 4XY 0.00527 29 4XZ 0.00360 30 4YZ 0.01220 31 3 C 1S 1.99184 32 2S 0.70865 33 2PX 0.57615 34 2PY 0.73464 35 2PZ 0.75978 36 3S 0.50230 37 3PX 0.43341 38 3PY 0.19780 39 3PZ 0.20187 40 4XX -0.02385 41 4YY 0.00219 42 4ZZ 0.01005 43 4XY 0.00527 44 4XZ 0.00360 45 4YZ 0.01220 46 4 C 1S 1.99186 47 2S 0.70786 48 2PX 0.56451 49 2PY 0.74021 50 2PZ 0.74277 51 3S 0.53292 52 3PX 0.41935 53 3PY 0.23158 54 3PZ 0.18346 55 4XX -0.02382 56 4YY 0.01460 57 4ZZ 0.00014 58 4XY 0.00175 59 4XZ 0.00632 60 4YZ 0.00964 61 5 C 1S 1.99208 62 2S 0.68029 63 2PX 0.71084 64 2PY 0.69467 65 2PZ 0.70623 66 3S 0.59794 67 3PX 0.33042 68 3PY 0.25811 69 3PZ 0.30105 70 4XX 0.00714 71 4YY -0.00295 72 4ZZ 0.00163 73 4XY 0.00512 74 4XZ 0.00515 75 4YZ 0.01098 76 6 C 1S 1.99208 77 2S 0.68029 78 2PX 0.71084 79 2PY 0.69467 80 2PZ 0.70623 81 3S 0.59794 82 3PX 0.33042 83 3PY 0.25811 84 3PZ 0.30105 85 4XX 0.00714 86 4YY -0.00295 87 4ZZ 0.00163 88 4XY 0.00512 89 4XZ 0.00515 90 4YZ 0.01098 91 7 H 1S 0.53225 92 2S 0.34174 93 8 H 1S 0.53343 94 2S 0.34384 95 9 H 1S 0.53343 96 2S 0.34384 97 10 H 1S 0.53225 98 2S 0.34174 99 11 H 1S 0.53050 100 2S 0.32998 101 12 H 1S 0.53050 102 2S 0.32998 103 13 H 1S 0.52574 104 2S 0.32476 105 14 H 1S 0.52574 106 2S 0.32476 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.934240 0.665112 -0.032209 -0.039850 -0.028041 0.371965 2 C 0.665112 4.826533 0.435977 -0.032209 -0.027371 -0.035434 3 C -0.032209 0.435977 4.826533 0.665112 -0.035434 -0.027371 4 C -0.039850 -0.032209 0.665112 4.934240 0.371965 -0.028041 5 C -0.028041 -0.027371 -0.035434 0.371965 5.031048 0.372933 6 C 0.371965 -0.035434 -0.027371 -0.028041 0.372933 5.031048 7 H 0.361439 -0.035829 0.005068 0.000278 0.003777 -0.051528 8 H -0.050022 0.361585 -0.047884 0.005827 -0.000093 0.006482 9 H 0.005827 -0.047884 0.361585 -0.050022 0.006482 -0.000093 10 H 0.000278 0.005068 -0.035829 0.361439 -0.051528 0.003777 11 H 0.003798 0.000777 0.003141 -0.029605 0.364905 -0.032909 12 H -0.029605 0.003141 0.000777 0.003798 -0.032909 0.364905 13 H 0.001471 0.003808 -0.007367 -0.041258 0.359878 -0.036895 14 H -0.041258 -0.007367 0.003808 0.001471 -0.036895 0.359878 7 8 9 10 11 12 1 C 0.361439 -0.050022 0.005827 0.000278 0.003798 -0.029605 2 C -0.035829 0.361585 -0.047884 0.005068 0.000777 0.003141 3 C 0.005068 -0.047884 0.361585 -0.035829 0.003141 0.000777 4 C 0.000278 0.005827 -0.050022 0.361439 -0.029605 0.003798 5 C 0.003777 -0.000093 0.006482 -0.051528 0.364905 -0.032909 6 C -0.051528 0.006482 -0.000093 0.003777 -0.032909 0.364905 7 H 0.600689 -0.008026 -0.000167 0.000013 -0.000140 -0.004161 8 H -0.008026 0.614982 -0.005103 -0.000167 0.000009 -0.000148 9 H -0.000167 -0.005103 0.614982 -0.008026 -0.000148 0.000009 10 H 0.000013 -0.000167 -0.008026 0.600689 -0.004161 -0.000140 11 H -0.000140 0.000009 -0.000148 -0.004161 0.599615 -0.000080 12 H -0.004161 -0.000148 0.000009 -0.000140 -0.000080 0.599615 13 H 0.000035 0.000007 -0.000178 0.002542 -0.037747 -0.006981 14 H 0.002542 -0.000178 0.000007 0.000035 -0.006981 -0.037747 13 14 1 C 0.001471 -0.041258 2 C 0.003808 -0.007367 3 C -0.007367 0.003808 4 C -0.041258 0.001471 5 C 0.359878 -0.036895 6 C -0.036895 0.359878 7 H 0.000035 0.002542 8 H 0.000007 -0.000178 9 H -0.000178 0.000007 10 H 0.002542 0.000035 11 H -0.037747 -0.006981 12 H -0.006981 -0.037747 13 H 0.606488 0.006697 14 H 0.006697 0.606488 Mulliken charges: 1 1 C -0.123145 2 C -0.115908 3 C -0.115908 4 C -0.123145 5 C -0.298715 6 C -0.298715 7 H 0.126011 8 H 0.122729 9 H 0.122729 10 H 0.126011 11 H 0.139526 12 H 0.139526 13 H 0.149502 14 H 0.149502 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002866 2 C 0.006821 3 C 0.006821 4 C 0.002866 5 C -0.009687 6 C -0.009687 Electronic spatial extent (au): = 508.2479 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.3775 Tot= 0.3775 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.5959 YY= -34.5310 ZZ= -34.2386 XY= -0.0857 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.8074 YY= 1.2575 ZZ= 1.5499 XY= -0.0857 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 3.8052 XYY= 0.0000 XXY= 0.0000 XXZ= -2.7486 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.1269 XYZ= -0.4690 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -61.9805 YYYY= -293.0216 ZZZZ= -305.8961 XXXY= -9.2055 XXXZ= 0.0000 YYYX= -11.3410 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -67.6812 XXZZ= -65.9160 YYZZ= -101.4104 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -5.8337 N-N= 2.185602492315D+02 E-N=-9.769099233479D+02 KE= 2.310702976580D+02 Symmetry A KE= 1.181161522157D+02 Symmetry B KE= 1.129541454423D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.184921 15.882062 2 O -10.184718 15.887380 3 O -10.181284 15.879026 4 O -10.181279 15.879186 5 O -10.178744 15.878825 6 O -10.178428 15.886177 7 O -0.830314 1.419639 8 O -0.734817 1.480494 9 O -0.734334 1.570673 10 O -0.612573 1.422426 11 O -0.582388 1.404182 12 O -0.500403 0.933231 13 O -0.482847 1.204806 14 O -0.437432 1.017446 15 O -0.414276 1.375266 16 O -0.409563 1.201263 17 O -0.385821 1.195952 18 O -0.364716 1.090193 19 O -0.328122 1.372558 20 O -0.313206 1.333369 21 O -0.299448 1.035158 22 O -0.205541 1.185836 23 V -0.017104 1.275037 24 V 0.087420 1.264701 25 V 0.097598 0.948874 26 V 0.139792 0.930348 27 V 0.141209 1.058656 28 V 0.153440 0.988449 29 V 0.168560 1.270692 30 V 0.173888 1.208568 31 V 0.194521 1.184220 32 V 0.212158 1.077892 33 V 0.234546 1.426752 34 V 0.256384 1.641302 35 V 0.269867 1.467239 36 V 0.342134 1.413709 37 V 0.408916 1.817017 38 V 0.482395 1.628683 39 V 0.487832 1.517305 40 V 0.530963 1.953119 41 V 0.552159 1.763342 42 V 0.582342 1.938984 43 V 0.586187 2.105784 44 V 0.601599 2.225583 45 V 0.608769 2.045164 46 V 0.637386 2.140986 47 V 0.643082 2.561356 48 V 0.648344 1.998504 49 V 0.661957 2.269076 50 V 0.724532 2.229244 51 V 0.734610 2.176134 52 V 0.765698 2.541458 53 V 0.833980 2.578724 54 V 0.850231 2.671499 55 V 0.851682 2.756096 56 V 0.865264 2.638602 57 V 0.876683 2.647901 58 V 0.909482 2.725620 59 V 0.912475 2.524875 60 V 0.943345 2.608215 61 V 0.952761 2.654472 62 V 0.964992 2.506236 63 V 1.063324 2.192697 64 V 1.066506 2.232349 65 V 1.086304 2.133824 66 V 1.166679 2.259568 67 V 1.250738 2.325798 68 V 1.345371 2.443784 69 V 1.385919 2.442011 70 V 1.410962 2.481247 71 V 1.508586 2.637407 72 V 1.517435 2.712557 73 V 1.579035 2.734139 74 V 1.598456 2.740544 75 V 1.703771 2.741773 76 V 1.727572 3.076533 77 V 1.852867 3.098384 78 V 1.861021 3.120715 79 V 1.902066 3.181664 80 V 1.933584 3.448232 81 V 1.943568 3.337575 82 V 2.007156 3.402579 83 V 2.036403 3.319172 84 V 2.054975 3.426289 85 V 2.181384 3.483658 86 V 2.187782 3.600030 87 V 2.226562 3.577739 88 V 2.238289 3.487715 89 V 2.327958 3.649380 90 V 2.383321 3.764929 91 V 2.389506 3.743320 92 V 2.520268 3.898888 93 V 2.530309 4.099641 94 V 2.559968 3.895594 95 V 2.609154 4.085054 96 V 2.679314 4.302145 97 V 2.691859 4.552085 98 V 2.744461 4.443215 99 V 2.945977 4.824695 100 V 3.174925 4.902501 101 V 4.099201 10.157296 102 V 4.160967 10.201525 103 V 4.172060 10.226307 104 V 4.373287 10.217873 105 V 4.386618 10.231134 106 V 4.602434 10.324197 Total kinetic energy from orbitals= 2.310702976580D+02 1|1| IMPERIAL COLLEGE-CHWS-275|FOpt|RB3LYP|6-31G(d)|C6H8|IA2514|20-Jan -2017|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ult rafine pop=full gfprint||Title Card Required||0,1|C,0.0072473561,-1.42 648292,0.105485694|C,0.0750368432,-0.72975051,1.2520041852|C,-0.075036 8432,0.72975051,1.2520041852|C,-0.0072473561,1.42648292,0.105485694|C, 0.2689627719,0.7213192345,-1.2034765727|C,-0.2689627719,-0.7213192345, -1.2034765727|H,0.0844852434,-2.5116221821,0.1075288808|H,0.2233574816 ,-1.2370745382,2.2027114584|H,-0.2233574816,1.2370745382,2.2027114584| H,-0.0844852434,2.5116221821,0.1075288808|H,-0.1575366612,1.279468667, -2.0452590961|H,0.1575366612,-1.279468667,-2.0452590961|H,1.3599838906 ,0.7083269953,-1.3694415495|H,-1.3599838906,-0.7083269953,-1.369441549 5||Version=EM64W-G09RevD.01|State=1-A|HF=-233.4189166|RMSD=2.557e-009| RMSF=7.502e-006|Dipole=0.,0.,-0.1485267|Quadrupole=-2.0779867,0.925663 6,1.1523231,-0.178714,0.,0.|PG=C02 [X(C6H8)]||@ "MATHEMATICS IS THE ART OF GIVING THE SAME NAME TO DIFFERENT THINGS." - H. POINCARE Job cpu time: 0 days 0 hours 2 minutes 10.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 20 15:46:29 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\exercise\exercise 2\hexa_b3lyp_631Gd.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0072473561,-1.42648292,0.105485694 C,0,0.0750368432,-0.72975051,1.2520041852 C,0,-0.0750368432,0.72975051,1.2520041852 C,0,-0.0072473561,1.42648292,0.105485694 C,0,0.2689627719,0.7213192345,-1.2034765727 C,0,-0.2689627719,-0.7213192345,-1.2034765727 H,0,0.0844852434,-2.5116221821,0.1075288808 H,0,0.2233574816,-1.2370745382,2.2027114584 H,0,-0.2233574816,1.2370745382,2.2027114584 H,0,-0.0844852434,2.5116221821,0.1075288808 H,0,-0.1575366612,1.279468667,-2.0452590961 H,0,0.1575366612,-1.279468667,-2.0452590961 H,0,1.3599838906,0.7083269953,-1.3694415495 H,0,-1.3599838906,-0.7083269953,-1.3694415495 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3433 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5123 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0879 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4672 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0878 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3433 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0878 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.5123 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0879 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.5397 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0964 calculate D2E/DX2 analytically ! ! R12 R(5,13) 1.1036 calculate D2E/DX2 analytically ! ! R13 R(6,12) 1.0964 calculate D2E/DX2 analytically ! ! R14 R(6,14) 1.1036 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.4057 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.8081 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 118.6667 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.7157 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 120.7261 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 118.548 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.7157 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 118.548 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 120.7261 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.4057 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 120.8081 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 118.6667 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 111.9069 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 110.863 calculate D2E/DX2 analytically ! ! A15 A(4,5,13) 108.4338 calculate D2E/DX2 analytically ! ! A16 A(6,5,11) 109.9436 calculate D2E/DX2 analytically ! ! A17 A(6,5,13) 109.533 calculate D2E/DX2 analytically ! ! A18 A(11,5,13) 105.9676 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 111.9069 calculate D2E/DX2 analytically ! ! A20 A(1,6,12) 110.863 calculate D2E/DX2 analytically ! ! A21 A(1,6,14) 108.4338 calculate D2E/DX2 analytically ! ! A22 A(5,6,12) 109.9436 calculate D2E/DX2 analytically ! ! A23 A(5,6,14) 109.533 calculate D2E/DX2 analytically ! ! A24 A(12,6,14) 105.9676 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -1.9315 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 176.8906 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -177.9048 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.9173 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 30.0775 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 153.2186 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,14) -90.8465 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,5) -153.8639 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,12) -30.7229 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,14) 85.212 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -13.7957 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) 167.357 calculate D2E/DX2 analytically ! ! D13 D(8,2,3,4) 167.357 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,9) -11.4904 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,5) -1.9315 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,10) -177.9048 calculate D2E/DX2 analytically ! ! D17 D(9,3,4,5) 176.8906 calculate D2E/DX2 analytically ! ! D18 D(9,3,4,10) 0.9173 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) 30.0775 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,11) 153.2186 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,13) -90.8465 calculate D2E/DX2 analytically ! ! D22 D(10,4,5,6) -153.8639 calculate D2E/DX2 analytically ! ! D23 D(10,4,5,11) -30.7229 calculate D2E/DX2 analytically ! ! D24 D(10,4,5,13) 85.212 calculate D2E/DX2 analytically ! ! D25 D(4,5,6,1) -42.2066 calculate D2E/DX2 analytically ! ! D26 D(4,5,6,12) -165.8663 calculate D2E/DX2 analytically ! ! D27 D(4,5,6,14) 78.0782 calculate D2E/DX2 analytically ! ! D28 D(11,5,6,1) -165.8663 calculate D2E/DX2 analytically ! ! D29 D(11,5,6,12) 70.4741 calculate D2E/DX2 analytically ! ! D30 D(11,5,6,14) -45.5815 calculate D2E/DX2 analytically ! ! D31 D(13,5,6,1) 78.0782 calculate D2E/DX2 analytically ! ! D32 D(13,5,6,12) -45.5815 calculate D2E/DX2 analytically ! ! D33 D(13,5,6,14) -161.6371 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007247 -1.426483 0.105486 2 6 0 0.075037 -0.729751 1.252004 3 6 0 -0.075037 0.729751 1.252004 4 6 0 -0.007247 1.426483 0.105486 5 6 0 0.268963 0.721319 -1.203477 6 6 0 -0.268963 -0.721319 -1.203477 7 1 0 0.084485 -2.511622 0.107529 8 1 0 0.223357 -1.237075 2.202711 9 1 0 -0.223357 1.237075 2.202711 10 1 0 -0.084485 2.511622 0.107529 11 1 0 -0.157537 1.279469 -2.045259 12 1 0 0.157537 -1.279469 -2.045259 13 1 0 1.359984 0.708327 -1.369442 14 1 0 -1.359984 -0.708327 -1.369442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343330 0.000000 3 C 2.443485 1.467196 0.000000 4 C 2.853003 2.443485 1.343330 0.000000 5 C 2.528820 2.858775 2.479474 1.512260 0.000000 6 C 1.512260 2.479474 2.858775 2.528820 1.539665 7 H 1.087887 2.117777 3.441187 3.939174 3.493519 8 H 2.116822 1.087760 2.204832 3.397951 3.929313 9 H 3.397951 2.204832 1.087760 2.116822 3.480014 10 H 3.939174 3.441187 2.117777 1.087887 2.246964 11 H 3.460496 3.868203 3.343791 2.160996 1.096371 12 H 2.160996 3.343791 3.868203 3.460496 2.173515 13 H 2.926213 3.254402 2.988599 2.135528 1.103649 14 H 2.135528 2.988599 3.254402 2.926213 2.173683 6 7 8 9 10 6 C 0.000000 7 H 2.246964 0.000000 8 H 3.480014 2.456328 0.000000 9 H 3.929313 4.305495 2.514154 0.000000 10 H 3.493519 5.026085 4.305495 2.456328 0.000000 11 H 2.173515 4.366399 4.952103 4.248692 2.481539 12 H 1.096371 2.481539 4.248692 4.952103 4.366399 13 H 2.173683 3.765158 4.223362 3.942946 2.742227 14 H 1.103649 2.742227 3.942946 4.223362 3.765158 11 12 13 14 11 H 0.000000 12 H 2.578261 0.000000 13 H 1.756645 2.419492 0.000000 14 H 2.419492 1.756645 3.066779 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.047154 1.425722 0.113685 2 6 0 -0.047154 0.732081 1.260203 3 6 0 0.047154 -0.732081 1.260203 4 6 0 -0.047154 -1.425722 0.113685 5 6 0 -0.296273 -0.710538 -1.195277 6 6 0 0.296273 0.710538 -1.195277 7 1 0 0.011353 2.513017 0.115728 8 1 0 -0.176021 1.244692 2.210911 9 1 0 0.176021 -1.244692 2.210911 10 1 0 -0.011353 -2.513017 0.115728 11 1 0 0.108632 -1.284545 -2.037060 12 1 0 -0.108632 1.284545 -2.037060 13 1 0 -1.386006 -0.655951 -1.361242 14 1 0 1.386006 0.655951 -1.361242 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547473 5.0411134 2.6739464 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 0.089109000912 2.694223645569 0.214833149143 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 0.089109000912 2.694223645569 0.214833149143 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 0.089109000912 2.694223645569 0.214833149143 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 0.089109000912 2.694223645569 0.214833149143 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -0.089109000912 1.383432857399 2.381439103747 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -0.089109000912 1.383432857399 2.381439103747 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -0.089109000912 1.383432857399 2.381439103747 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -0.089109000912 1.383432857399 2.381439103747 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 0.089109000912 -1.383432857399 2.381439103747 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 0.089109000912 -1.383432857399 2.381439103747 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 0.089109000912 -1.383432857399 2.381439103747 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 0.089109000912 -1.383432857399 2.381439103747 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -0.089109000912 -2.694223645569 0.214833149143 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 -0.089109000912 -2.694223645569 0.214833149143 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 -0.089109000912 -2.694223645569 0.214833149143 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -0.089109000912 -2.694223645569 0.214833149143 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -0.559875672590 -1.342722501882 -2.258747053240 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 -0.559875672590 -1.342722501882 -2.258747053240 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 -0.559875672590 -1.342722501882 -2.258747053240 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -0.559875672590 -1.342722501882 -2.258747053240 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 0.559875672590 1.342722501882 -2.258747053240 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 0.559875672590 1.342722501882 -2.258747053240 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 0.559875672590 1.342722501882 -2.258747053240 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 0.559875672590 1.342722501882 -2.258747053240 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 0.021453516042 4.748914053499 0.218694212551 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 0.021453516042 4.748914053499 0.218694212551 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 -0.332631973125 2.352127241976 4.178015482566 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 -0.332631973125 2.352127241976 4.178015482566 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 0.332631973125 -2.352127241976 4.178015482566 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 0.332631973125 -2.352127241976 4.178015482566 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -0.021453516042 -4.748914053499 0.218694212551 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 -0.021453516042 -4.748914053499 0.218694212551 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 0.205284131379 -2.427439115793 -3.849485486016 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 0.205284131379 -2.427439115793 -3.849485486016 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -0.205284131379 2.427439115793 -3.849485486016 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 -0.205284131379 2.427439115793 -3.849485486016 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -2.619170972268 -1.239567922057 -2.572375406998 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 -2.619170972268 -1.239567922057 -2.572375406998 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 2.619170972268 1.239567922057 -2.572375406998 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 2.619170972268 1.239567922057 -2.572375406998 0.1612777588D+00 0.1000000000D+01 There are 53 symmetry adapted cartesian basis functions of A symmetry. There are 53 symmetry adapted cartesian basis functions of B symmetry. There are 53 symmetry adapted basis functions of A symmetry. There are 53 symmetry adapted basis functions of B symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5602492315 Hartrees. NAtoms= 14 NActive= 14 NUniq= 7 SFac= 4.00D+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= 1.00D-03 NBF= 53 53 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 53 53 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\exercise\exercise 2\hexa_b3lyp_631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) Virtual (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=24192598. 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) = -233.418916599 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 symmetry-blocked form, NReq=24144446. There are 24 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 24. 24 vectors produced by pass 0 Test12= 7.70D-15 4.17D-09 XBig12= 7.57D+01 6.51D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 7.70D-15 4.17D-09 XBig12= 1.63D+01 1.13D+00. 24 vectors produced by pass 2 Test12= 7.70D-15 4.17D-09 XBig12= 3.32D-01 1.28D-01. 24 vectors produced by pass 3 Test12= 7.70D-15 4.17D-09 XBig12= 2.23D-03 8.12D-03. 24 vectors produced by pass 4 Test12= 7.70D-15 4.17D-09 XBig12= 6.66D-06 4.12D-04. 22 vectors produced by pass 5 Test12= 7.70D-15 4.17D-09 XBig12= 6.67D-09 1.11D-05. 5 vectors produced by pass 6 Test12= 7.70D-15 4.17D-09 XBig12= 8.62D-12 3.82D-07. 2 vectors produced by pass 7 Test12= 7.70D-15 4.17D-09 XBig12= 1.02D-14 1.61D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 149 with 24 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) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) Virtual (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18492 -10.18472 -10.18128 -10.18128 -10.17874 Alpha occ. eigenvalues -- -10.17843 -0.83031 -0.73482 -0.73433 -0.61257 Alpha occ. eigenvalues -- -0.58239 -0.50040 -0.48285 -0.43743 -0.41428 Alpha occ. eigenvalues -- -0.40956 -0.38582 -0.36472 -0.32812 -0.31321 Alpha occ. eigenvalues -- -0.29945 -0.20554 Alpha virt. eigenvalues -- -0.01710 0.08742 0.09760 0.13979 0.14121 Alpha virt. eigenvalues -- 0.15344 0.16856 0.17389 0.19452 0.21216 Alpha virt. eigenvalues -- 0.23455 0.25638 0.26987 0.34213 0.40892 Alpha virt. eigenvalues -- 0.48239 0.48783 0.53096 0.55216 0.58234 Alpha virt. eigenvalues -- 0.58619 0.60160 0.60877 0.63739 0.64308 Alpha virt. eigenvalues -- 0.64834 0.66196 0.72453 0.73461 0.76570 Alpha virt. eigenvalues -- 0.83398 0.85023 0.85168 0.86526 0.87668 Alpha virt. eigenvalues -- 0.90948 0.91247 0.94334 0.95276 0.96499 Alpha virt. eigenvalues -- 1.06332 1.06651 1.08630 1.16668 1.25074 Alpha virt. eigenvalues -- 1.34537 1.38592 1.41096 1.50859 1.51744 Alpha virt. eigenvalues -- 1.57904 1.59846 1.70377 1.72757 1.85287 Alpha virt. eigenvalues -- 1.86102 1.90207 1.93358 1.94357 2.00716 Alpha virt. eigenvalues -- 2.03640 2.05497 2.18138 2.18778 2.22656 Alpha virt. eigenvalues -- 2.23829 2.32796 2.38332 2.38951 2.52027 Alpha virt. eigenvalues -- 2.53031 2.55997 2.60915 2.67931 2.69186 Alpha virt. eigenvalues -- 2.74446 2.94598 3.17492 4.09920 4.16097 Alpha virt. eigenvalues -- 4.17206 4.37329 4.38662 4.60243 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 0.02270 -0.02479 0.69232 0.69415 -0.11407 2 2S 0.00084 -0.00113 0.03444 0.03453 -0.00615 3 2PX 0.00000 0.00003 0.00002 0.00004 -0.00001 4 2PY 0.00013 0.00001 -0.00011 -0.00011 0.00021 5 2PZ 0.00013 -0.00007 -0.00007 -0.00010 -0.00020 6 3S 0.00313 -0.00423 -0.01049 -0.01073 0.00523 7 3PX 0.00025 -0.00028 -0.00024 -0.00012 0.00001 8 3PY -0.00133 0.00173 0.00190 0.00164 -0.00154 9 3PZ -0.00192 0.00161 -0.00001 0.00002 0.00117 10 4XX -0.00040 0.00031 -0.00665 -0.00665 0.00096 11 4YY -0.00030 0.00034 -0.00646 -0.00648 0.00094 12 4ZZ -0.00050 0.00047 -0.00638 -0.00647 0.00087 13 4XY 0.00006 0.00005 0.00001 0.00000 -0.00001 14 4XZ 0.00002 -0.00006 -0.00002 -0.00004 0.00002 15 4YZ -0.00007 0.00012 -0.00011 -0.00008 0.00001 16 2 C 1S 0.00112 -0.00184 0.11372 0.10149 0.69262 17 2S -0.00011 -0.00020 0.00516 0.00470 0.03442 18 2PX 0.00000 0.00006 -0.00003 -0.00002 0.00000 19 2PY 0.00001 0.00004 -0.00003 -0.00019 0.00008 20 2PZ 0.00011 0.00001 0.00022 0.00023 -0.00009 21 3S 0.00037 0.00226 0.00254 0.00299 -0.00823 22 3PX 0.00000 0.00003 0.00025 0.00020 -0.00020 23 3PY 0.00034 -0.00139 0.00026 0.00032 -0.00073 24 3PZ -0.00016 -0.00101 -0.00165 -0.00203 0.00130 25 4XX -0.00011 -0.00004 -0.00124 -0.00107 -0.00676 26 4YY 0.00001 -0.00001 -0.00129 -0.00114 -0.00680 27 4ZZ 0.00000 -0.00005 -0.00123 -0.00114 -0.00652 28 4XY 0.00000 0.00002 0.00000 0.00000 0.00002 29 4XZ -0.00002 0.00003 0.00001 -0.00001 -0.00005 30 4YZ -0.00004 0.00000 0.00007 0.00000 -0.00005 31 3 C 1S 0.00112 0.00184 0.11372 -0.10149 0.69262 32 2S -0.00011 0.00020 0.00516 -0.00470 0.03442 33 2PX 0.00000 0.00006 0.00003 -0.00002 0.00000 34 2PY -0.00001 0.00004 0.00003 -0.00019 -0.00008 35 2PZ 0.00011 -0.00001 0.00022 -0.00023 -0.00009 36 3S 0.00037 -0.00226 0.00254 -0.00299 -0.00823 37 3PX 0.00000 0.00003 -0.00025 0.00020 0.00020 38 3PY -0.00034 -0.00139 -0.00026 0.00032 0.00073 39 3PZ -0.00016 0.00101 -0.00165 0.00203 0.00130 40 4XX -0.00011 0.00004 -0.00124 0.00107 -0.00676 41 4YY 0.00001 0.00001 -0.00129 0.00114 -0.00680 42 4ZZ 0.00000 0.00005 -0.00123 0.00114 -0.00652 43 4XY 0.00000 -0.00002 0.00000 0.00000 0.00002 44 4XZ 0.00002 0.00003 -0.00001 -0.00001 0.00005 45 4YZ 0.00004 0.00000 -0.00007 0.00000 0.00005 46 4 C 1S 0.02270 0.02479 0.69232 -0.69415 -0.11407 47 2S 0.00084 0.00113 0.03444 -0.03453 -0.00615 48 2PX 0.00000 0.00003 -0.00002 0.00004 0.00001 49 2PY -0.00013 0.00001 0.00011 -0.00011 -0.00021 50 2PZ 0.00013 0.00007 -0.00007 0.00010 -0.00020 51 3S 0.00313 0.00423 -0.01049 0.01073 0.00523 52 3PX -0.00025 -0.00028 0.00024 -0.00012 -0.00001 53 3PY 0.00133 0.00173 -0.00190 0.00164 0.00154 54 3PZ -0.00192 -0.00161 -0.00001 -0.00002 0.00117 55 4XX -0.00040 -0.00031 -0.00665 0.00665 0.00096 56 4YY -0.00030 -0.00034 -0.00646 0.00648 0.00094 57 4ZZ -0.00050 -0.00047 -0.00638 0.00647 0.00087 58 4XY 0.00006 -0.00005 0.00001 0.00000 -0.00001 59 4XZ -0.00002 -0.00006 0.00002 -0.00004 -0.00002 60 4YZ 0.00007 0.00012 0.00011 -0.00008 -0.00001 61 5 C 1S 0.70174 0.70184 -0.02279 0.02493 0.00257 62 2S 0.03531 0.03572 -0.00137 0.00125 0.00008 63 2PX -0.00004 0.00004 -0.00001 0.00011 0.00002 64 2PY -0.00001 0.00005 -0.00006 -0.00014 0.00000 65 2PZ 0.00008 0.00004 -0.00019 0.00010 -0.00006 66 3S -0.01091 -0.01836 0.00280 -0.00302 -0.00067 67 3PX 0.00029 -0.00117 -0.00015 -0.00060 -0.00015 68 3PY 0.00110 -0.00199 -0.00002 0.00061 0.00005 69 3PZ -0.00104 -0.00116 0.00164 -0.00116 -0.00021 70 4XX -0.00636 -0.00616 0.00013 -0.00021 -0.00005 71 4YY -0.00659 -0.00608 0.00002 -0.00005 0.00001 72 4ZZ -0.00642 -0.00622 -0.00002 -0.00001 0.00004 73 4XY -0.00014 0.00004 0.00005 0.00000 -0.00002 74 4XZ -0.00003 -0.00006 -0.00005 0.00003 0.00002 75 4YZ 0.00006 0.00002 0.00014 -0.00010 -0.00004 76 6 C 1S 0.70174 -0.70184 -0.02279 -0.02493 0.00257 77 2S 0.03531 -0.03572 -0.00137 -0.00125 0.00008 78 2PX 0.00004 0.00004 0.00001 0.00011 -0.00002 79 2PY 0.00001 0.00005 0.00006 -0.00014 0.00000 80 2PZ 0.00008 -0.00004 -0.00019 -0.00010 -0.00006 81 3S -0.01091 0.01836 0.00280 0.00302 -0.00067 82 3PX -0.00029 -0.00117 0.00015 -0.00060 0.00015 83 3PY -0.00110 -0.00199 0.00002 0.00061 -0.00005 84 3PZ -0.00104 0.00116 0.00164 0.00116 -0.00021 85 4XX -0.00636 0.00616 0.00013 0.00021 -0.00005 86 4YY -0.00659 0.00608 0.00002 0.00005 0.00001 87 4ZZ -0.00642 0.00622 -0.00002 0.00001 0.00004 88 4XY -0.00014 -0.00004 0.00005 0.00000 -0.00002 89 4XZ 0.00003 -0.00006 0.00005 0.00003 -0.00002 90 4YZ -0.00006 0.00002 -0.00014 -0.00010 0.00004 91 7 H 1S -0.00007 0.00005 -0.00031 -0.00028 0.00003 92 2S 0.00037 -0.00020 0.00095 0.00109 0.00008 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 -0.00004 -0.00007 -0.00006 0.00002 -0.00031 96 2S 0.00013 -0.00033 0.00051 -0.00041 0.00116 97 10 H 1S -0.00007 -0.00005 -0.00031 0.00028 0.00003 98 2S 0.00037 0.00020 0.00095 -0.00109 0.00008 99 11 H 1S -0.00008 0.00015 0.00000 0.00009 0.00002 100 2S 0.00174 0.00209 0.00044 0.00025 0.00012 101 12 H 1S -0.00008 -0.00015 0.00000 -0.00009 0.00002 102 2S 0.00174 -0.00209 0.00044 -0.00025 0.00012 103 13 H 1S -0.00006 0.00022 -0.00025 0.00008 0.00000 104 2S 0.00211 0.00196 0.00015 -0.00040 -0.00006 105 14 H 1S -0.00006 -0.00022 -0.00025 -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 -0.83031 -0.73482 -0.73433 -0.61257 1 1 C 1S -0.10184 -0.09271 0.01519 -0.12679 -0.01449 2 2S -0.00550 0.17663 -0.02993 0.24689 0.02807 3 2PX 0.00002 0.00200 0.01141 0.00417 -0.03201 4 2PY 0.00014 -0.05494 0.00977 -0.02078 -0.00323 5 2PZ -0.00015 0.01119 -0.10978 0.02206 0.16967 6 3S 0.00799 0.11313 -0.02379 0.19780 0.04086 7 3PX -0.00003 0.00015 0.00202 0.00088 -0.00864 8 3PY -0.00296 -0.00359 0.00211 0.00026 -0.00682 9 3PZ 0.00095 -0.00119 -0.01982 -0.00003 0.04194 10 4XX 0.00087 -0.00986 0.00179 -0.01212 -0.00183 11 4YY 0.00076 0.00235 -0.00007 0.00112 -0.00001 12 4ZZ 0.00065 0.00303 0.00195 0.00255 -0.00213 13 4XY 0.00000 -0.00047 -0.00095 -0.00087 0.00200 14 4XZ 0.00003 -0.00188 -0.00078 -0.00242 0.00166 15 4YZ 0.00005 -0.00061 0.00977 -0.00112 -0.00832 16 2 C 1S 0.69476 -0.09472 0.10588 -0.07316 -0.07804 17 2S 0.03505 0.18078 -0.20689 0.14546 0.15889 18 2PX 0.00002 0.00639 -0.00343 0.00587 -0.00859 19 2PY -0.00030 -0.02070 0.03798 0.08539 0.09716 20 2PZ -0.00018 -0.05350 -0.00091 -0.06342 -0.00987 21 3S -0.01718 0.11809 -0.15157 0.09248 0.11541 22 3PX -0.00046 0.00029 0.00019 -0.00061 -0.00581 23 3PY 0.00305 -0.00397 0.00714 0.02175 0.03073 24 3PZ 0.00370 -0.00463 -0.00865 0.01138 0.02713 25 4XX -0.00652 -0.01032 0.01058 -0.00650 -0.00635 26 4YY -0.00606 0.00310 -0.00544 -0.00712 -0.00684 27 4ZZ -0.00623 0.00269 0.00132 0.00646 0.00334 28 4XY -0.00004 -0.00061 0.00124 0.00028 0.00006 29 4XZ 0.00000 -0.00144 0.00122 -0.00170 -0.00069 30 4YZ -0.00015 -0.00037 -0.00104 -0.00494 0.00053 31 3 C 1S -0.69476 -0.09472 0.10588 0.07316 0.07804 32 2S -0.03505 0.18078 -0.20689 -0.14546 -0.15889 33 2PX 0.00002 -0.00639 0.00343 0.00587 -0.00859 34 2PY -0.00030 0.02070 -0.03798 0.08539 0.09716 35 2PZ 0.00018 -0.05350 -0.00091 0.06342 0.00987 36 3S 0.01718 0.11809 -0.15157 -0.09248 -0.11541 37 3PX -0.00046 -0.00029 -0.00019 -0.00061 -0.00581 38 3PY 0.00305 0.00397 -0.00714 0.02175 0.03073 39 3PZ -0.00370 -0.00463 -0.00865 -0.01138 -0.02713 40 4XX 0.00652 -0.01032 0.01058 0.00650 0.00635 41 4YY 0.00606 0.00310 -0.00544 0.00712 0.00684 42 4ZZ 0.00623 0.00269 0.00132 -0.00646 -0.00334 43 4XY 0.00004 -0.00061 0.00124 -0.00028 -0.00006 44 4XZ 0.00000 0.00144 -0.00122 -0.00170 -0.00069 45 4YZ -0.00015 0.00037 0.00104 -0.00494 0.00053 46 4 C 1S 0.10184 -0.09271 0.01519 0.12679 0.01449 47 2S 0.00550 0.17663 -0.02993 -0.24689 -0.02807 48 2PX 0.00002 -0.00200 -0.01141 0.00417 -0.03201 49 2PY 0.00014 0.05494 -0.00977 -0.02078 -0.00323 50 2PZ 0.00015 0.01119 -0.10978 -0.02206 -0.16967 51 3S -0.00799 0.11313 -0.02379 -0.19780 -0.04086 52 3PX -0.00003 -0.00015 -0.00202 0.00088 -0.00864 53 3PY -0.00296 0.00359 -0.00211 0.00026 -0.00682 54 3PZ -0.00095 -0.00119 -0.01982 0.00003 -0.04194 55 4XX -0.00087 -0.00986 0.00179 0.01212 0.00183 56 4YY -0.00076 0.00235 -0.00007 -0.00112 0.00001 57 4ZZ -0.00065 0.00303 0.00195 -0.00255 0.00213 58 4XY 0.00000 -0.00047 -0.00095 0.00087 -0.00200 59 4XZ 0.00003 0.00188 0.00078 -0.00242 0.00166 60 4YZ 0.00005 0.00061 -0.00977 -0.00112 -0.00832 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 -0.00001 0.01532 0.01364 0.00467 -0.04767 64 2PY 0.00000 0.01873 0.03951 0.06379 -0.09458 65 2PZ 0.00004 0.03693 -0.02490 -0.04251 -0.01911 66 3S 0.00313 0.13094 0.18364 -0.10489 0.20506 67 3PX 0.00054 -0.00093 0.00184 0.00324 -0.01951 68 3PY 0.00034 0.00483 0.00554 0.01359 -0.03373 69 3PZ 0.00096 0.00843 -0.01145 -0.00690 -0.00976 70 4XX -0.00003 -0.00270 0.00047 0.00127 0.00259 71 4YY -0.00006 0.00092 0.00297 0.00590 -0.00939 72 4ZZ -0.00009 0.00171 -0.00510 -0.00599 0.00011 73 4XY 0.00004 0.00143 0.00220 0.00350 -0.00648 74 4XZ 0.00002 0.00123 -0.00127 -0.00105 -0.00138 75 4YZ 0.00000 -0.00039 0.00229 0.00395 0.00324 76 6 C 1S 0.00186 -0.08894 -0.11096 -0.06272 0.10245 77 2S 0.00027 0.16567 0.21507 0.12107 -0.20646 78 2PX -0.00001 -0.01532 -0.01364 0.00467 -0.04767 79 2PY 0.00000 -0.01873 -0.03951 0.06379 -0.09458 80 2PZ -0.00004 0.03693 -0.02490 0.04251 0.01911 81 3S -0.00313 0.13094 0.18364 0.10489 -0.20506 82 3PX 0.00054 0.00093 -0.00184 0.00324 -0.01951 83 3PY 0.00034 -0.00483 -0.00554 0.01359 -0.03373 84 3PZ -0.00096 0.00843 -0.01145 0.00690 0.00976 85 4XX 0.00003 -0.00270 0.00047 -0.00127 -0.00259 86 4YY 0.00006 0.00092 0.00297 -0.00590 0.00939 87 4ZZ 0.00009 0.00171 -0.00510 0.00599 -0.00011 88 4XY -0.00004 0.00143 0.00220 -0.00350 0.00648 89 4XZ 0.00002 -0.00123 0.00127 -0.00105 -0.00138 90 4YZ 0.00000 0.00039 -0.00229 0.00395 0.00324 91 7 H 1S 0.00006 0.03672 -0.00650 0.07585 0.00979 92 2S 0.00021 0.00378 -0.00150 0.01736 0.00453 93 8 H 1S -0.00029 0.03726 -0.06327 0.04174 0.07658 94 2S 0.00046 0.00411 -0.01426 0.00203 0.02253 95 9 H 1S 0.00029 0.03726 -0.06327 -0.04174 -0.07658 96 2S -0.00046 0.00411 -0.01426 -0.00203 -0.02253 97 10 H 1S -0.00006 0.03672 -0.00650 -0.07585 -0.00979 98 2S -0.00021 0.00378 -0.00150 -0.01736 -0.00453 99 11 H 1S -0.00007 0.04002 0.07234 -0.03993 0.09785 100 2S -0.00016 0.00579 0.01531 -0.00891 0.03809 101 12 H 1S 0.00007 0.04002 0.07234 0.03993 -0.09785 102 2S 0.00016 0.00579 0.01531 0.00891 -0.03809 103 13 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0.20357 10 4XX -0.38242 -0.36870 -0.02234 0.07293 0.19352 11 4YY 0.21668 -0.41285 0.35312 -0.04145 0.49184 12 4ZZ 0.20732 0.69292 -0.20755 -0.12668 -0.60750 13 4XY -0.06757 0.01948 0.02956 -0.11384 0.00410 14 4XZ -0.01230 -0.00647 0.08355 0.00675 0.16464 15 4YZ -0.02828 -0.36498 -0.72510 0.67432 -0.04479 16 2 C 1S 0.04303 0.02456 0.02477 0.00566 -0.06886 17 2S 0.17466 -0.14720 -0.12655 0.13324 0.12440 18 2PX -0.02397 -0.02206 -0.03382 0.01486 0.02229 19 2PY -0.13723 -0.31680 -0.01102 0.35992 -0.04269 20 2PZ 0.12399 0.37527 0.23976 -0.30255 -0.09641 21 3S -2.09116 -0.94239 -1.05513 -0.01375 2.08194 22 3PX -0.13734 -0.06444 -0.06913 -0.06392 0.11182 23 3PY 0.05639 -0.17960 -0.47441 1.52756 -0.77141 24 3PZ 1.34394 0.45170 0.44033 -0.82549 -0.83765 25 4XX 0.31113 0.22641 0.17184 -0.03952 -0.33801 26 4YY 0.18547 -0.15764 0.26436 -0.52863 0.49471 27 4ZZ -0.43873 -0.12545 -0.52428 0.62322 -0.35855 28 4XY -0.04706 -0.19077 -0.01223 0.06805 -0.02674 29 4XZ 0.13229 0.10193 0.12605 -0.01599 0.04449 30 4YZ 0.19425 0.43992 0.14884 -0.52007 -0.64908 31 3 C 1S -0.04303 0.02456 0.02477 -0.00566 0.06886 32 2S -0.17466 -0.14720 -0.12655 -0.13324 -0.12440 33 2PX -0.02397 0.02206 0.03382 0.01486 0.02229 34 2PY -0.13723 0.31680 0.01102 0.35992 -0.04269 35 2PZ -0.12399 0.37527 0.23976 0.30255 0.09641 36 3S 2.09116 -0.94239 -1.05513 0.01375 -2.08194 37 3PX -0.13734 0.06444 0.06913 -0.06392 0.11182 38 3PY 0.05639 0.17960 0.47441 1.52756 -0.77141 39 3PZ -1.34394 0.45170 0.44033 0.82549 0.83765 40 4XX -0.31113 0.22641 0.17184 0.03952 0.33801 41 4YY -0.18547 -0.15764 0.26436 0.52863 -0.49471 42 4ZZ 0.43873 -0.12545 -0.52428 -0.62322 0.35855 43 4XY 0.04706 -0.19077 -0.01223 -0.06805 0.02674 44 4XZ 0.13229 -0.10193 -0.12605 -0.01599 0.04449 45 4YZ 0.19425 -0.43992 -0.14884 -0.52007 -0.64908 46 4 C 1S 0.05540 -0.04868 0.01040 -0.00075 -0.04236 47 2S 0.03661 0.17421 0.02887 0.20469 0.07118 48 2PX -0.00329 0.00258 0.03256 0.03622 0.01187 49 2PY -0.19921 0.19999 0.07675 0.19349 0.08570 50 2PZ -0.14512 0.26494 0.33603 0.40732 0.19731 51 3S -2.47057 1.09099 0.24745 0.62012 1.60233 52 3PX 0.09955 -0.00669 0.09748 0.26530 -0.05985 53 3PY -0.94224 0.43882 0.03781 -0.03450 0.80005 54 3PZ -0.07863 0.46488 1.06728 1.32652 -0.20357 55 4XX 0.38242 -0.36870 -0.02234 -0.07293 -0.19352 56 4YY -0.21668 -0.41285 0.35312 0.04145 -0.49184 57 4ZZ -0.20732 0.69292 -0.20755 0.12668 0.60750 58 4XY 0.06757 0.01948 0.02956 0.11384 -0.00410 59 4XZ -0.01230 0.00647 -0.08355 0.00675 0.16464 60 4YZ -0.02828 0.36498 0.72510 0.67432 -0.04479 61 5 C 1S 0.02141 0.01296 -0.04021 -0.00247 0.04093 62 2S -0.13749 -0.05114 0.06133 0.00526 0.03381 63 2PX -0.07191 -0.01354 0.03392 -0.01399 -0.02792 64 2PY -0.24234 0.08513 -0.09561 -0.14639 0.06276 65 2PZ 0.10114 -0.07694 0.18150 0.12324 -0.11875 66 3S 0.26391 -0.13133 0.78764 0.30382 -1.33081 67 3PX -0.09199 0.10453 0.13688 -0.12106 -0.17120 68 3PY -0.71260 -0.09107 -0.29884 -0.68339 0.01903 69 3PZ 0.54961 -0.08250 0.40507 0.48238 -0.35067 70 4XX 0.08092 0.15257 -0.18760 -0.02802 0.12472 71 4YY -0.55164 -0.20215 -0.06821 -0.29715 -0.06749 72 4ZZ 0.56400 0.12120 0.18338 0.33504 0.04199 73 4XY -0.41896 0.14948 -0.04300 -0.20702 -0.01199 74 4XZ 0.09231 -0.09808 0.17544 0.07730 -0.01238 75 4YZ -0.10183 0.18900 -0.35853 -0.15521 0.35675 76 6 C 1S -0.02141 0.01296 -0.04021 0.00247 -0.04093 77 2S 0.13749 -0.05114 0.06133 -0.00526 -0.03381 78 2PX -0.07191 0.01354 -0.03392 -0.01399 -0.02792 79 2PY -0.24234 -0.08513 0.09561 -0.14639 0.06276 80 2PZ -0.10114 -0.07694 0.18150 -0.12324 0.11875 81 3S -0.26391 -0.13133 0.78764 -0.30382 1.33081 82 3PX -0.09199 -0.10453 -0.13688 -0.12106 -0.17120 83 3PY -0.71260 0.09107 0.29884 -0.68339 0.01903 84 3PZ -0.54961 -0.08250 0.40507 -0.48238 0.35067 85 4XX -0.08092 0.15257 -0.18760 0.02802 -0.12472 86 4YY 0.55164 -0.20215 -0.06821 0.29715 0.06749 87 4ZZ -0.56400 0.12120 0.18338 -0.33504 -0.04199 88 4XY 0.41896 0.14948 -0.04300 0.20702 0.01199 89 4XZ 0.09231 0.09808 -0.17544 0.07730 -0.01238 90 4YZ -0.10183 -0.18900 0.35853 -0.15521 0.35675 91 7 H 1S -0.14759 0.19988 -0.17536 0.03479 -0.22476 92 2S 0.24607 -0.01998 0.08336 0.02741 -0.03530 93 8 H 1S 0.07209 -0.08628 0.15646 0.02817 0.29325 94 2S -0.27413 -0.03585 -0.10992 -0.01451 0.08910 95 9 H 1S -0.07209 -0.08628 0.15646 -0.02817 -0.29325 96 2S 0.27413 -0.03585 -0.10992 0.01451 -0.08910 97 10 H 1S 0.14759 0.19988 -0.17536 -0.03479 0.22476 98 2S -0.24607 -0.01998 0.08336 -0.02741 0.03530 99 11 H 1S -0.10334 -0.08783 0.07748 -0.01832 -0.04305 100 2S -0.03959 0.02026 0.02454 0.00970 0.14329 101 12 H 1S 0.10334 -0.08783 0.07748 0.01832 0.04305 102 2S 0.03959 0.02026 0.02454 -0.00970 -0.14329 103 13 H 1S -0.06629 -0.01483 0.01266 -0.03114 0.01735 104 2S 0.02653 0.05399 0.02062 -0.00312 0.02255 105 14 H 1S 0.06629 -0.01483 0.01266 0.03114 -0.01735 106 2S -0.02653 0.05399 0.02062 0.00312 -0.02255 101 102 103 104 105 V V V V V Eigenvalues -- 4.09920 4.16097 4.17206 4.37329 4.38662 1 1 C 1S -0.15426 -0.29764 -0.15020 -0.26763 0.04993 2 2S 1.08294 1.85279 0.85733 1.52955 -0.18193 3 2PX -0.00441 -0.00759 0.00907 -0.00539 -0.02119 4 2PY -0.06770 0.05012 0.06558 0.14400 -0.07185 5 2PZ 0.09426 0.00880 -0.16065 -0.03695 0.17080 6 3S 0.22237 0.87034 0.68220 1.81951 -0.47886 7 3PX 0.01412 0.00357 0.00909 0.04650 0.03700 8 3PY 0.02803 -0.03310 -0.14604 -0.45293 0.16895 9 3PZ -0.00208 0.00410 0.24110 -0.06701 -0.25751 10 4XX -0.59669 -1.15405 -0.55569 -0.99948 0.15740 11 4YY -0.60101 -1.15889 -0.60645 -1.03487 0.19101 12 4ZZ -0.52902 -1.15413 -0.59301 -1.26207 0.25501 13 4XY -0.00324 0.00677 -0.03950 0.01632 0.00005 14 4XZ -0.01299 0.00447 -0.01024 0.02938 0.00340 15 4YZ -0.04236 0.03108 0.15252 0.00631 -0.14889 16 2 C 1S -0.27959 -0.13919 0.17580 0.08568 -0.24333 17 2S 1.84327 0.90978 -0.92931 -0.44107 1.43541 18 2PX 0.00238 0.00909 0.01104 0.01458 -0.02573 19 2PY -0.04588 0.14502 0.06733 0.10084 0.06472 20 2PZ -0.00399 -0.10345 -0.15547 -0.14678 0.11659 21 3S 0.62363 0.40983 -0.88295 -0.77973 1.70169 22 3PX -0.00281 -0.00915 -0.04421 -0.03898 0.04551 23 3PY 0.02326 -0.16170 -0.04269 -0.03074 -0.16664 24 3PZ 0.03371 -0.00586 0.25715 0.25132 -0.31455 25 4XX -1.08225 -0.55047 0.67521 0.29889 -0.90174 26 4YY -0.98993 -0.60695 0.59526 0.35591 -1.16501 27 4ZZ -1.12482 -0.42554 0.75057 0.44640 -1.00283 28 4XY -0.01216 0.01753 0.01646 0.01689 0.00637 29 4XZ 0.00955 -0.00314 -0.00983 -0.02589 -0.00400 30 4YZ -0.00479 -0.05629 -0.08047 -0.11991 0.10998 31 3 C 1S -0.27959 0.13919 0.17580 0.08568 0.24333 32 2S 1.84327 -0.90978 -0.92931 -0.44107 -1.43541 33 2PX -0.00238 0.00909 -0.01104 -0.01458 -0.02573 34 2PY 0.04588 0.14502 -0.06733 -0.10084 0.06472 35 2PZ -0.00399 0.10345 -0.15547 -0.14678 -0.11659 36 3S 0.62363 -0.40983 -0.88295 -0.77973 -1.70169 37 3PX 0.00281 -0.00915 0.04421 0.03898 0.04551 38 3PY -0.02326 -0.16170 0.04269 0.03074 -0.16664 39 3PZ 0.03371 0.00586 0.25715 0.25132 0.31455 40 4XX -1.08225 0.55047 0.67521 0.29889 0.90174 41 4YY -0.98993 0.60695 0.59526 0.35591 1.16501 42 4ZZ -1.12482 0.42554 0.75057 0.44640 1.00283 43 4XY -0.01216 -0.01753 0.01646 0.01689 -0.00637 44 4XZ -0.00955 -0.00314 0.00983 0.02589 -0.00400 45 4YZ 0.00479 -0.05629 0.08047 0.11991 0.10998 46 4 C 1S -0.15426 0.29764 -0.15020 -0.26763 -0.04993 47 2S 1.08294 -1.85279 0.85733 1.52955 0.18193 48 2PX 0.00441 -0.00759 -0.00907 0.00539 -0.02119 49 2PY 0.06770 0.05012 -0.06558 -0.14400 -0.07185 50 2PZ 0.09426 -0.00880 -0.16065 -0.03695 -0.17080 51 3S 0.22237 -0.87034 0.68220 1.81951 0.47886 52 3PX -0.01412 0.00357 -0.00909 -0.04650 0.03700 53 3PY -0.02803 -0.03310 0.14604 0.45293 0.16895 54 3PZ -0.00208 -0.00410 0.24110 -0.06701 0.25751 55 4XX -0.59669 1.15405 -0.55569 -0.99948 -0.15740 56 4YY -0.60101 1.15889 -0.60645 -1.03487 -0.19101 57 4ZZ -0.52902 1.15413 -0.59301 -1.26207 -0.25501 58 4XY -0.00324 -0.00677 -0.03950 0.01632 -0.00005 59 4XZ 0.01299 0.00447 0.01024 -0.02938 0.00340 60 4YZ 0.04236 0.03108 -0.15252 -0.00631 -0.14889 61 5 C 1S -0.09187 0.10198 -0.27307 0.21538 -0.24994 62 2S 0.56302 -0.45024 1.48965 -1.14856 1.36345 63 2PX 0.00337 -0.01698 0.01303 0.00716 -0.02560 64 2PY 0.00782 0.06705 0.01860 -0.02503 -0.05997 65 2PZ 0.04827 -0.04792 -0.01424 0.08876 -0.02108 66 3S 0.30136 -0.59226 1.05827 -1.36804 1.65954 67 3PX 0.06488 0.03100 -0.04607 0.06907 0.02030 68 3PY -0.09161 -0.16335 -0.08942 0.04513 0.12071 69 3PZ -0.09423 0.02892 -0.00750 -0.27246 -0.00211 70 4XX -0.35739 0.38814 -1.05173 0.77587 -0.95062 71 4YY -0.31149 0.36802 -0.91648 0.78947 -1.06317 72 4ZZ -0.31988 0.24234 -1.00330 0.93028 -0.91209 73 4XY 0.01163 0.03305 0.04645 -0.07485 -0.07942 74 4XZ 0.01535 -0.02909 0.02298 0.03900 0.00451 75 4YZ -0.04719 0.07576 -0.03191 -0.10851 0.00125 76 6 C 1S -0.09187 -0.10198 -0.27307 0.21538 0.24994 77 2S 0.56302 0.45024 1.48965 -1.14856 -1.36345 78 2PX -0.00337 -0.01698 -0.01303 -0.00716 -0.02560 79 2PY -0.00782 0.06705 -0.01860 0.02503 -0.05997 80 2PZ 0.04827 0.04792 -0.01424 0.08876 0.02108 81 3S 0.30136 0.59226 1.05827 -1.36804 -1.65954 82 3PX -0.06488 0.03100 0.04607 -0.06907 0.02030 83 3PY 0.09161 -0.16335 0.08942 -0.04513 0.12071 84 3PZ -0.09423 -0.02892 -0.00750 -0.27246 0.00211 85 4XX -0.35739 -0.38814 -1.05173 0.77587 0.95062 86 4YY -0.31149 -0.36802 -0.91648 0.78947 1.06317 87 4ZZ -0.31988 -0.24234 -1.00330 0.93028 0.91209 88 4XY 0.01163 -0.03305 0.04645 -0.07485 0.07942 89 4XZ -0.01535 -0.02909 -0.02298 -0.03900 0.00451 90 4YZ 0.04719 0.07576 0.03191 0.10851 0.00125 91 7 H 1S 0.07923 0.12058 0.07727 0.08243 -0.02682 92 2S -0.12296 -0.22119 -0.09177 -0.12084 0.00691 93 8 H 1S 0.12889 0.05295 -0.06417 -0.03156 0.06773 94 2S -0.24044 -0.07154 0.06761 0.04231 -0.14236 95 9 H 1S 0.12889 -0.05295 -0.06417 -0.03156 -0.06773 96 2S -0.24044 0.07154 0.06761 0.04231 0.14236 97 10 H 1S 0.07923 -0.12058 0.07727 0.08243 0.02682 98 2S -0.12296 0.22119 -0.09177 -0.12084 -0.00691 99 11 H 1S 0.02290 -0.02419 0.08230 -0.04594 0.02846 100 2S -0.15977 0.08203 -0.26726 0.14751 -0.26728 101 12 H 1S 0.02290 0.02419 0.08230 -0.04594 -0.02846 102 2S -0.15977 -0.08203 -0.26726 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-0.00001 0.00000 0.00020 -0.00046 -0.00741 104 2S -0.00017 0.00021 0.00213 -0.00766 -0.02222 105 14 H 1S 0.00000 0.00000 0.00000 -0.00002 -0.00090 106 2S 0.00001 0.00000 0.00003 -0.00118 -0.00487 101 102 103 104 105 101 12 H 1S 0.21525 102 2S 0.11367 0.15704 103 13 H 1S -0.00002 -0.00090 0.21337 104 2S -0.00118 -0.00487 0.11382 0.16547 105 14 H 1S -0.00046 -0.00741 0.00000 0.00047 0.21337 106 2S -0.00766 -0.02222 0.00047 0.00576 0.11382 106 106 2S 0.16547 Gross orbital populations: 1 1 1 C 1S 1.99186 2 2S 0.70786 3 2PX 0.56451 4 2PY 0.74021 5 2PZ 0.74277 6 3S 0.53292 7 3PX 0.41935 8 3PY 0.23158 9 3PZ 0.18346 10 4XX -0.02382 11 4YY 0.01460 12 4ZZ 0.00014 13 4XY 0.00175 14 4XZ 0.00632 15 4YZ 0.00964 16 2 C 1S 1.99184 17 2S 0.70865 18 2PX 0.57615 19 2PY 0.73464 20 2PZ 0.75978 21 3S 0.50230 22 3PX 0.43341 23 3PY 0.19780 24 3PZ 0.20187 25 4XX -0.02385 26 4YY 0.00219 27 4ZZ 0.01005 28 4XY 0.00527 29 4XZ 0.00360 30 4YZ 0.01220 31 3 C 1S 1.99184 32 2S 0.70865 33 2PX 0.57615 34 2PY 0.73464 35 2PZ 0.75978 36 3S 0.50230 37 3PX 0.43341 38 3PY 0.19780 39 3PZ 0.20187 40 4XX -0.02385 41 4YY 0.00219 42 4ZZ 0.01005 43 4XY 0.00527 44 4XZ 0.00360 45 4YZ 0.01220 46 4 C 1S 1.99186 47 2S 0.70786 48 2PX 0.56451 49 2PY 0.74021 50 2PZ 0.74277 51 3S 0.53292 52 3PX 0.41935 53 3PY 0.23158 54 3PZ 0.18346 55 4XX -0.02382 56 4YY 0.01460 57 4ZZ 0.00014 58 4XY 0.00175 59 4XZ 0.00632 60 4YZ 0.00964 61 5 C 1S 1.99208 62 2S 0.68029 63 2PX 0.71084 64 2PY 0.69467 65 2PZ 0.70623 66 3S 0.59794 67 3PX 0.33042 68 3PY 0.25811 69 3PZ 0.30105 70 4XX 0.00714 71 4YY -0.00295 72 4ZZ 0.00163 73 4XY 0.00512 74 4XZ 0.00515 75 4YZ 0.01098 76 6 C 1S 1.99208 77 2S 0.68029 78 2PX 0.71084 79 2PY 0.69467 80 2PZ 0.70623 81 3S 0.59794 82 3PX 0.33042 83 3PY 0.25811 84 3PZ 0.30105 85 4XX 0.00714 86 4YY -0.00295 87 4ZZ 0.00163 88 4XY 0.00512 89 4XZ 0.00515 90 4YZ 0.01098 91 7 H 1S 0.53225 92 2S 0.34174 93 8 H 1S 0.53343 94 2S 0.34384 95 9 H 1S 0.53343 96 2S 0.34384 97 10 H 1S 0.53225 98 2S 0.34174 99 11 H 1S 0.53050 100 2S 0.32998 101 12 H 1S 0.53050 102 2S 0.32998 103 13 H 1S 0.52574 104 2S 0.32476 105 14 H 1S 0.52574 106 2S 0.32476 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.934240 0.665112 -0.032209 -0.039850 -0.028041 0.371965 2 C 0.665112 4.826533 0.435977 -0.032209 -0.027371 -0.035434 3 C -0.032209 0.435977 4.826533 0.665112 -0.035434 -0.027371 4 C -0.039850 -0.032209 0.665112 4.934240 0.371965 -0.028041 5 C -0.028041 -0.027371 -0.035434 0.371965 5.031049 0.372933 6 C 0.371965 -0.035434 -0.027371 -0.028041 0.372933 5.031049 7 H 0.361439 -0.035829 0.005068 0.000278 0.003777 -0.051528 8 H -0.050022 0.361585 -0.047884 0.005827 -0.000093 0.006482 9 H 0.005827 -0.047884 0.361585 -0.050022 0.006482 -0.000093 10 H 0.000278 0.005068 -0.035829 0.361439 -0.051528 0.003777 11 H 0.003798 0.000777 0.003141 -0.029605 0.364905 -0.032909 12 H -0.029605 0.003141 0.000777 0.003798 -0.032909 0.364905 13 H 0.001471 0.003808 -0.007367 -0.041258 0.359878 -0.036895 14 H -0.041258 -0.007367 0.003808 0.001471 -0.036895 0.359878 7 8 9 10 11 12 1 C 0.361439 -0.050022 0.005827 0.000278 0.003798 -0.029605 2 C -0.035829 0.361585 -0.047884 0.005068 0.000777 0.003141 3 C 0.005068 -0.047884 0.361585 -0.035829 0.003141 0.000777 4 C 0.000278 0.005827 -0.050022 0.361439 -0.029605 0.003798 5 C 0.003777 -0.000093 0.006482 -0.051528 0.364905 -0.032909 6 C -0.051528 0.006482 -0.000093 0.003777 -0.032909 0.364905 7 H 0.600689 -0.008026 -0.000167 0.000013 -0.000140 -0.004161 8 H -0.008026 0.614982 -0.005103 -0.000167 0.000009 -0.000148 9 H -0.000167 -0.005103 0.614982 -0.008026 -0.000148 0.000009 10 H 0.000013 -0.000167 -0.008026 0.600689 -0.004161 -0.000140 11 H -0.000140 0.000009 -0.000148 -0.004161 0.599615 -0.000080 12 H -0.004161 -0.000148 0.000009 -0.000140 -0.000080 0.599615 13 H 0.000035 0.000007 -0.000178 0.002542 -0.037747 -0.006981 14 H 0.002542 -0.000178 0.000007 0.000035 -0.006981 -0.037747 13 14 1 C 0.001471 -0.041258 2 C 0.003808 -0.007367 3 C -0.007367 0.003808 4 C -0.041258 0.001471 5 C 0.359878 -0.036895 6 C -0.036895 0.359878 7 H 0.000035 0.002542 8 H 0.000007 -0.000178 9 H -0.000178 0.000007 10 H 0.002542 0.000035 11 H -0.037747 -0.006981 12 H -0.006981 -0.037747 13 H 0.606488 0.006697 14 H 0.006697 0.606488 Mulliken charges: 1 1 C -0.123145 2 C -0.115908 3 C -0.115908 4 C -0.123145 5 C -0.298715 6 C -0.298715 7 H 0.126011 8 H 0.122729 9 H 0.122729 10 H 0.126011 11 H 0.139526 12 H 0.139526 13 H 0.149502 14 H 0.149502 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002866 2 C 0.006821 3 C 0.006821 4 C 0.002866 5 C -0.009687 6 C -0.009687 APT charges: 1 1 C -0.029406 2 C 0.000925 3 C 0.000925 4 C -0.029406 5 C 0.103926 6 C 0.103926 7 H -0.002469 8 H 0.001357 9 H 0.001357 10 H -0.002469 11 H -0.031006 12 H -0.031006 13 H -0.043326 14 H -0.043326 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.031875 2 C 0.002281 3 C 0.002281 4 C -0.031875 5 C 0.029594 6 C 0.029594 Electronic spatial extent (au): = 508.2479 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.3775 Tot= 0.3775 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.5959 YY= -34.5310 ZZ= -34.2386 XY= -0.0857 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.8074 YY= 1.2575 ZZ= 1.5499 XY= -0.0857 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 3.8052 XYY= 0.0000 XXY= 0.0000 XXZ= -2.7486 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.1269 XYZ= -0.4690 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -61.9805 YYYY= -293.0216 ZZZZ= -305.8961 XXXY= -9.2055 XXXZ= 0.0000 YYYX= -11.3410 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -67.6812 XXZZ= -65.9160 YYZZ= -101.4104 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -5.8337 N-N= 2.185602492315D+02 E-N=-9.769099219738D+02 KE= 2.310702972810D+02 Symmetry A KE= 1.181161520129D+02 Symmetry B KE= 1.129541452681D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.184921 15.882062 2 O -10.184718 15.887380 3 O -10.181284 15.879026 4 O -10.181279 15.879186 5 O -10.178744 15.878825 6 O -10.178428 15.886177 7 O -0.830314 1.419639 8 O -0.734817 1.480494 9 O -0.734334 1.570673 10 O -0.612573 1.422426 11 O -0.582388 1.404182 12 O -0.500403 0.933231 13 O -0.482847 1.204806 14 O -0.437432 1.017446 15 O -0.414275 1.375266 16 O -0.409563 1.201263 17 O -0.385821 1.195952 18 O -0.364716 1.090193 19 O -0.328122 1.372558 20 O -0.313206 1.333369 21 O -0.299448 1.035157 22 O -0.205541 1.185836 23 V -0.017104 1.275037 24 V 0.087420 1.264701 25 V 0.097598 0.948874 26 V 0.139792 0.930347 27 V 0.141209 1.058656 28 V 0.153440 0.988449 29 V 0.168560 1.270692 30 V 0.173888 1.208568 31 V 0.194521 1.184220 32 V 0.212158 1.077892 33 V 0.234546 1.426752 34 V 0.256384 1.641302 35 V 0.269867 1.467239 36 V 0.342134 1.413709 37 V 0.408916 1.817017 38 V 0.482395 1.628683 39 V 0.487832 1.517305 40 V 0.530963 1.953119 41 V 0.552159 1.763342 42 V 0.582342 1.938984 43 V 0.586187 2.105784 44 V 0.601599 2.225583 45 V 0.608769 2.045164 46 V 0.637386 2.140986 47 V 0.643082 2.561357 48 V 0.648344 1.998504 49 V 0.661957 2.269076 50 V 0.724532 2.229244 51 V 0.734610 2.176134 52 V 0.765698 2.541458 53 V 0.833980 2.578724 54 V 0.850231 2.671499 55 V 0.851682 2.756096 56 V 0.865264 2.638602 57 V 0.876683 2.647901 58 V 0.909482 2.725620 59 V 0.912475 2.524875 60 V 0.943345 2.608216 61 V 0.952761 2.654473 62 V 0.964992 2.506236 63 V 1.063324 2.192697 64 V 1.066506 2.232349 65 V 1.086304 2.133824 66 V 1.166679 2.259568 67 V 1.250738 2.325798 68 V 1.345371 2.443784 69 V 1.385919 2.442011 70 V 1.410963 2.481247 71 V 1.508586 2.637407 72 V 1.517435 2.712557 73 V 1.579035 2.734139 74 V 1.598456 2.740544 75 V 1.703771 2.741773 76 V 1.727572 3.076533 77 V 1.852867 3.098384 78 V 1.861021 3.120715 79 V 1.902066 3.181664 80 V 1.933584 3.448232 81 V 1.943568 3.337575 82 V 2.007156 3.402579 83 V 2.036403 3.319172 84 V 2.054975 3.426289 85 V 2.181384 3.483658 86 V 2.187782 3.600030 87 V 2.226562 3.577739 88 V 2.238289 3.487715 89 V 2.327958 3.649380 90 V 2.383321 3.764929 91 V 2.389506 3.743320 92 V 2.520268 3.898888 93 V 2.530309 4.099641 94 V 2.559968 3.895594 95 V 2.609154 4.085054 96 V 2.679314 4.302145 97 V 2.691859 4.552085 98 V 2.744461 4.443215 99 V 2.945977 4.824695 100 V 3.174925 4.902501 101 V 4.099201 10.157296 102 V 4.160967 10.201525 103 V 4.172060 10.226307 104 V 4.373287 10.217873 105 V 4.386618 10.231134 106 V 4.602435 10.324197 Total kinetic energy from orbitals= 2.310702972810D+02 Exact polarizability: 34.704 1.116 69.239 0.000 0.000 69.201 Approx polarizability: 51.050 1.801 105.350 0.000 0.000 104.992 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- 0.0003 0.0007 0.0008 5.9950 8.7869 11.9714 Low frequencies --- 189.2847 301.3345 481.0104 Diagonal vibrational polarizability: 4.0963828 1.0350702 0.9943426 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 B B Frequencies -- 189.2845 301.3343 481.0104 Red. masses -- 1.7772 2.2132 2.7308 Frc consts -- 0.0375 0.1184 0.3723 IR Inten -- 0.5316 0.7660 5.2732 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 0.02 0.18 -0.01 0.00 0.06 0.04 0.09 2 6 0.09 0.01 0.02 -0.13 -0.02 -0.02 -0.03 0.11 0.11 3 6 -0.09 -0.01 0.02 -0.13 -0.02 0.02 -0.03 0.11 -0.11 4 6 -0.05 -0.01 0.02 0.18 -0.01 0.00 0.06 0.04 -0.09 5 6 0.13 -0.06 -0.04 -0.04 0.02 0.05 -0.08 -0.13 -0.13 6 6 -0.13 0.06 -0.04 -0.04 0.02 -0.05 -0.08 -0.13 0.13 7 1 0.17 0.01 0.06 0.45 0.00 0.05 0.35 0.05 -0.04 8 1 0.24 0.02 0.04 -0.13 0.02 -0.04 0.15 0.04 0.17 9 1 -0.24 -0.02 0.04 -0.13 0.02 0.04 0.15 0.04 -0.17 10 1 -0.17 -0.01 0.06 0.45 0.00 -0.05 0.35 0.05 0.04 11 1 0.41 -0.03 0.07 -0.29 0.03 -0.07 0.19 -0.01 -0.09 12 1 -0.41 0.03 0.07 -0.29 0.03 0.07 0.19 -0.01 0.09 13 1 0.16 -0.30 -0.29 -0.08 0.09 0.34 -0.06 -0.32 -0.31 14 1 -0.16 0.30 -0.29 -0.08 0.09 -0.34 -0.06 -0.32 0.31 4 5 6 A A B Frequencies -- 519.2756 572.5704 674.7429 Red. masses -- 2.1596 5.4078 1.2802 Frc consts -- 0.3431 1.0446 0.3434 IR Inten -- 0.2283 0.1698 51.8560 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 -0.01 0.03 0.03 0.33 0.00 0.06 0.00 0.04 2 6 -0.17 -0.01 0.00 -0.03 0.03 -0.21 0.03 0.04 0.05 3 6 0.17 0.01 0.00 0.03 -0.03 -0.21 0.03 0.04 -0.05 4 6 -0.15 0.01 0.03 -0.03 -0.33 0.00 0.06 0.00 -0.04 5 6 -0.01 -0.02 -0.01 0.03 -0.06 0.19 0.00 -0.04 -0.02 6 6 0.01 0.02 -0.01 -0.03 0.06 0.19 0.00 -0.04 0.02 7 1 -0.02 -0.01 0.01 0.22 0.34 0.07 -0.45 -0.01 -0.10 8 1 -0.52 -0.04 -0.04 0.03 -0.22 -0.06 -0.44 -0.04 0.03 9 1 0.52 0.04 -0.04 -0.03 0.22 -0.06 -0.44 -0.04 -0.03 10 1 0.02 0.01 0.01 -0.22 -0.34 0.07 -0.45 -0.01 0.10 11 1 0.22 -0.07 0.13 0.05 0.19 0.03 -0.16 0.00 -0.13 12 1 -0.22 0.07 0.13 -0.05 -0.19 0.03 -0.16 0.00 0.13 13 1 0.04 -0.07 -0.31 0.03 -0.08 0.18 -0.03 -0.02 0.19 14 1 -0.04 0.07 -0.31 -0.03 0.08 0.18 -0.03 -0.02 -0.19 7 8 9 B A A Frequencies -- 765.2360 781.6695 858.7851 Red. masses -- 1.6614 1.4978 3.3435 Frc consts -- 0.5732 0.5392 1.4529 IR Inten -- 8.0281 0.7941 0.5498 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.04 -0.02 0.03 0.05 0.01 0.02 -0.14 -0.10 2 6 0.01 -0.06 -0.09 0.13 0.03 0.01 0.04 -0.02 -0.08 3 6 0.01 -0.06 0.09 -0.13 -0.03 0.01 -0.04 0.02 -0.08 4 6 0.08 0.04 0.02 -0.03 -0.05 0.01 -0.02 0.14 -0.10 5 6 -0.08 0.04 0.01 -0.03 -0.01 0.00 0.07 0.15 0.20 6 6 -0.08 0.04 -0.01 0.03 0.01 0.00 -0.07 -0.15 0.20 7 1 -0.15 0.03 0.07 -0.62 0.03 -0.07 -0.07 -0.15 -0.31 8 1 -0.23 -0.04 -0.13 -0.26 -0.01 -0.02 -0.05 0.05 -0.14 9 1 -0.23 -0.04 0.13 0.26 0.01 -0.02 0.05 -0.05 -0.14 10 1 -0.15 0.03 -0.07 0.62 -0.03 -0.07 0.07 0.15 -0.31 11 1 0.33 0.14 0.13 0.04 -0.01 0.03 0.32 0.27 0.25 12 1 0.33 0.14 -0.13 -0.04 0.01 0.03 -0.32 -0.27 0.25 13 1 -0.07 -0.42 -0.22 -0.01 0.00 -0.10 0.10 0.03 -0.05 14 1 -0.07 -0.42 0.22 0.01 0.00 -0.10 -0.10 -0.03 -0.05 10 11 12 B A B Frequencies -- 938.5256 971.3635 972.5360 Red. masses -- 2.2673 2.7537 1.3131 Frc consts -- 1.1767 1.5308 0.7317 IR Inten -- 5.3850 0.6546 2.1692 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.14 0.08 0.00 0.09 -0.05 -0.07 0.04 -0.01 2 6 -0.02 -0.04 0.05 -0.05 0.21 0.12 0.08 -0.02 -0.02 3 6 -0.02 -0.04 -0.05 0.05 -0.21 0.12 0.08 -0.02 0.02 4 6 -0.02 0.14 -0.08 0.00 -0.09 -0.05 -0.07 0.04 0.01 5 6 0.03 -0.06 0.15 0.04 0.08 -0.03 0.00 -0.02 -0.03 6 6 0.03 -0.06 -0.15 -0.04 -0.08 -0.03 0.00 -0.02 0.03 7 1 -0.04 0.15 0.23 0.11 0.10 -0.42 0.44 0.05 0.06 8 1 0.06 -0.24 0.18 -0.02 0.39 0.04 -0.51 -0.08 -0.07 9 1 0.06 -0.24 -0.18 0.02 -0.39 0.04 -0.51 -0.08 0.07 10 1 -0.04 0.15 -0.23 -0.11 -0.10 -0.42 0.44 0.05 -0.06 11 1 0.02 -0.34 0.33 0.04 0.19 -0.11 -0.05 -0.07 -0.01 12 1 0.02 -0.34 -0.33 -0.04 -0.19 -0.11 -0.05 -0.07 0.01 13 1 0.02 -0.17 0.13 0.05 0.11 -0.05 0.00 0.08 -0.02 14 1 0.02 -0.17 -0.13 -0.05 -0.11 -0.05 0.00 0.08 0.02 13 14 15 A B A Frequencies -- 989.2194 1012.6447 1053.6328 Red. masses -- 1.2515 3.2658 1.9986 Frc consts -- 0.7216 1.9731 1.3073 IR Inten -- 0.0440 2.6451 1.1153 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 0.01 0.02 0.17 0.01 -0.10 0.02 -0.01 2 6 -0.09 -0.01 -0.01 -0.03 -0.09 -0.17 0.01 0.02 0.01 3 6 0.09 0.01 -0.01 -0.03 -0.09 0.17 -0.01 -0.02 0.01 4 6 -0.05 -0.01 0.01 0.02 0.17 -0.01 0.10 -0.02 -0.01 5 6 -0.01 0.02 0.00 0.02 -0.09 -0.17 -0.18 0.01 0.02 6 6 0.01 -0.02 0.00 0.02 -0.09 0.17 0.18 -0.01 0.02 7 1 -0.39 -0.01 -0.04 -0.20 0.16 0.00 0.15 0.03 -0.02 8 1 0.57 0.00 0.07 0.30 -0.06 -0.14 0.14 0.00 0.04 9 1 -0.57 0.00 0.07 0.30 -0.06 0.14 -0.14 0.00 0.04 10 1 0.39 0.01 -0.04 -0.20 0.16 0.00 -0.15 -0.03 -0.02 11 1 0.03 0.03 0.01 -0.27 -0.16 -0.26 0.29 -0.04 0.28 12 1 -0.03 -0.03 0.01 -0.27 -0.16 0.26 -0.29 0.04 0.28 13 1 0.00 0.04 -0.06 -0.01 0.21 0.09 -0.10 -0.11 -0.48 14 1 0.00 -0.04 -0.06 -0.01 0.21 -0.09 0.10 0.11 -0.48 16 17 18 A A B Frequencies -- 1078.3095 1182.5648 1201.2512 Red. masses -- 1.7025 1.0322 1.1381 Frc consts -- 1.1663 0.8505 0.9676 IR Inten -- 2.0120 0.0085 4.0284 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.05 0.05 0.00 -0.01 0.00 -0.06 0.00 0.00 2 6 0.01 -0.06 0.01 0.00 0.01 -0.01 0.00 0.01 -0.01 3 6 -0.01 0.06 0.01 0.00 -0.01 -0.01 0.00 0.01 0.01 4 6 0.03 -0.05 0.05 0.00 0.01 0.00 -0.06 0.00 0.00 5 6 0.02 0.13 -0.06 -0.02 -0.02 0.01 0.05 0.00 -0.01 6 6 -0.02 -0.13 -0.06 0.02 0.02 0.01 0.05 0.00 0.01 7 1 0.05 0.05 0.16 -0.04 -0.02 0.42 0.07 0.01 0.13 8 1 -0.07 -0.34 0.16 0.00 0.39 -0.22 0.06 0.07 -0.04 9 1 0.07 0.34 0.16 0.00 -0.39 -0.22 0.06 0.07 0.04 10 1 -0.05 -0.05 0.16 0.04 0.02 0.42 0.07 0.01 -0.13 11 1 0.12 0.37 -0.18 0.06 0.30 -0.16 -0.03 0.24 -0.20 12 1 -0.12 -0.37 -0.18 -0.06 -0.30 -0.16 -0.03 0.24 0.20 13 1 0.06 0.26 -0.21 -0.01 0.01 -0.05 -0.04 -0.47 0.37 14 1 -0.06 -0.26 -0.21 0.01 -0.01 -0.05 -0.04 -0.47 -0.37 19 20 21 B A B Frequencies -- 1213.4544 1280.9857 1369.8825 Red. masses -- 1.1002 1.2139 1.2871 Frc consts -- 0.9545 1.1736 1.4231 IR Inten -- 0.9310 5.0389 0.5139 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.04 -0.02 0.03 0.03 -0.01 -0.01 0.05 2 6 0.01 0.03 -0.02 0.00 0.01 -0.04 0.00 -0.04 0.02 3 6 0.01 0.03 0.02 0.00 -0.01 -0.04 0.00 -0.04 -0.02 4 6 0.01 -0.03 -0.04 0.02 -0.03 0.03 -0.01 -0.01 -0.05 5 6 0.00 -0.02 0.00 0.05 0.06 -0.01 0.01 0.07 -0.05 6 6 0.00 -0.02 0.00 -0.05 -0.06 -0.01 0.01 0.07 0.05 7 1 -0.08 -0.04 0.53 0.00 0.02 0.20 0.04 -0.01 -0.33 8 1 -0.02 0.37 -0.21 0.02 0.18 -0.13 -0.01 0.30 -0.16 9 1 -0.02 0.37 0.21 -0.02 -0.18 -0.13 -0.01 0.30 0.16 10 1 -0.08 -0.04 -0.53 0.00 -0.02 0.20 0.04 -0.01 0.33 11 1 -0.03 -0.12 0.05 -0.03 -0.42 0.27 -0.06 -0.39 0.23 12 1 -0.03 -0.12 -0.05 0.03 0.42 0.27 -0.06 -0.39 -0.23 13 1 0.01 0.07 -0.05 0.08 0.36 -0.10 -0.03 -0.19 0.12 14 1 0.01 0.07 0.05 -0.08 -0.36 -0.10 -0.03 -0.19 -0.12 22 23 24 A B A Frequencies -- 1379.5173 1418.6275 1456.0769 Red. masses -- 1.5681 1.5863 1.6798 Frc consts -- 1.7582 1.8809 2.0983 IR Inten -- 2.7456 1.4587 0.0655 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.03 0.02 -0.04 -0.09 0.02 -0.04 -0.10 2 6 0.00 0.01 -0.02 -0.01 0.06 -0.01 -0.01 0.14 0.01 3 6 0.00 -0.01 -0.02 -0.01 0.06 0.01 0.01 -0.14 0.01 4 6 -0.01 -0.03 0.03 0.02 -0.04 0.09 -0.02 0.04 -0.10 5 6 -0.01 0.14 -0.05 0.00 0.06 -0.10 0.00 0.00 0.01 6 6 0.01 -0.14 -0.05 0.00 0.06 0.10 0.00 0.00 0.01 7 1 -0.02 0.02 0.13 -0.04 -0.05 0.30 -0.07 -0.04 0.49 8 1 -0.02 0.08 -0.06 0.00 -0.38 0.22 0.00 -0.35 0.28 9 1 0.02 -0.08 -0.06 0.00 -0.38 -0.22 0.00 0.35 0.28 10 1 0.02 -0.02 0.13 -0.04 -0.05 -0.30 0.07 0.04 0.49 11 1 0.00 -0.10 0.12 -0.06 -0.36 0.16 0.06 -0.05 0.08 12 1 0.00 0.10 0.12 -0.06 -0.36 -0.16 -0.06 0.05 0.08 13 1 -0.09 -0.59 0.26 -0.04 -0.13 0.12 0.00 0.01 0.10 14 1 0.09 0.59 0.26 -0.04 -0.13 -0.12 0.00 -0.01 0.10 25 26 27 B A A Frequencies -- 1499.1485 1510.6534 1659.5060 Red. masses -- 1.0805 1.1066 7.0636 Frc consts -- 1.4308 1.4879 11.4612 IR Inten -- 1.7422 2.1592 1.6158 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.04 -0.16 0.33 2 6 0.00 -0.01 0.01 0.00 -0.01 0.00 0.01 0.28 -0.25 3 6 0.00 -0.01 -0.01 0.00 0.01 0.00 -0.01 -0.28 -0.25 4 6 0.00 0.00 0.00 0.00 0.00 0.01 0.04 0.16 0.33 5 6 -0.03 -0.03 -0.04 -0.03 -0.02 -0.05 -0.02 -0.03 -0.03 6 6 -0.03 -0.03 0.04 0.03 0.02 -0.05 0.02 0.03 -0.03 7 1 0.00 0.00 0.01 0.01 0.00 -0.06 0.06 -0.19 -0.24 8 1 0.00 0.03 -0.01 0.00 0.02 -0.02 0.03 -0.17 -0.04 9 1 0.00 0.03 0.01 0.00 -0.02 -0.02 -0.03 0.17 -0.04 10 1 0.00 0.00 -0.01 -0.01 0.00 -0.06 -0.06 0.19 -0.24 11 1 0.47 0.07 0.16 0.48 0.07 0.15 -0.06 0.20 -0.21 12 1 0.47 0.07 -0.16 -0.48 -0.07 0.15 0.06 -0.20 -0.21 13 1 -0.07 0.25 0.42 -0.07 0.22 0.43 0.01 0.02 -0.10 14 1 -0.07 0.25 -0.42 0.07 -0.22 0.43 -0.01 -0.02 -0.10 28 29 30 B A B Frequencies -- 1724.3329 2979.8811 2991.0401 Red. masses -- 5.3617 1.0749 1.0699 Frc consts -- 9.3929 5.6235 5.6396 IR Inten -- 0.5249 14.8688 63.0616 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.12 0.29 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.16 -0.27 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 0.16 0.27 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.03 -0.12 -0.29 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.01 0.04 -0.05 0.00 -0.01 0.05 0.00 0.02 6 6 0.00 0.01 -0.04 0.05 0.00 -0.01 0.05 0.00 -0.02 7 1 0.06 -0.16 -0.25 0.00 0.01 0.00 0.00 0.01 0.00 8 1 0.03 -0.42 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.03 -0.42 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.06 -0.16 0.25 0.00 -0.01 0.00 0.00 0.01 0.00 11 1 0.11 -0.04 0.12 -0.04 0.03 0.04 0.08 -0.09 -0.13 12 1 0.11 -0.04 -0.12 0.04 -0.03 0.04 0.08 -0.09 0.13 13 1 -0.01 0.01 0.07 0.69 -0.04 0.10 -0.68 0.04 -0.09 14 1 -0.01 0.01 -0.07 -0.69 0.04 0.10 -0.68 0.04 0.09 31 32 33 B A B Frequencies -- 3075.5696 3075.8857 3166.0712 Red. masses -- 1.0922 1.0860 1.0837 Frc consts -- 6.0873 6.0537 6.4001 IR Inten -- 25.3762 41.9932 0.1899 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 -0.04 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.04 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 5 6 0.03 -0.03 -0.04 -0.03 0.03 0.04 0.00 0.00 0.00 6 6 0.03 -0.03 0.04 0.03 -0.03 0.04 0.00 0.00 0.00 7 1 0.00 -0.04 0.00 0.00 -0.04 0.00 0.02 -0.43 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 0.26 0.49 9 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 0.26 -0.49 10 1 0.00 -0.04 0.00 0.00 0.04 0.00 0.02 -0.43 0.00 11 1 -0.26 0.36 0.52 0.26 -0.37 -0.54 0.01 -0.01 -0.02 12 1 -0.26 0.36 -0.52 -0.26 0.37 -0.54 0.01 -0.01 0.02 13 1 -0.16 0.00 -0.03 0.05 0.00 0.02 0.00 0.00 0.00 14 1 -0.16 0.00 0.03 -0.05 0.00 0.02 0.00 0.00 0.00 34 35 36 A B A Frequencies -- 3173.1838 3187.6664 3197.0067 Red. masses -- 1.0859 1.0965 1.0986 Frc consts -- 6.4420 6.5643 6.6159 IR Inten -- 7.3755 58.2639 23.4916 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 2 6 0.00 0.02 0.03 0.00 -0.01 -0.04 0.01 -0.02 -0.05 3 6 0.00 -0.02 0.03 0.00 -0.01 0.04 -0.01 0.02 -0.05 4 6 0.00 0.05 0.00 0.00 -0.05 0.00 0.00 0.04 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.02 0.57 0.00 -0.02 0.56 0.00 -0.01 0.41 0.00 8 1 0.05 -0.19 -0.36 -0.05 0.20 0.37 -0.07 0.27 0.50 9 1 -0.05 0.19 -0.36 -0.05 0.20 -0.37 0.07 -0.27 0.50 10 1 0.02 -0.57 0.00 -0.02 0.56 0.00 0.01 -0.41 0.00 11 1 0.01 -0.02 -0.03 -0.01 0.01 0.02 0.01 -0.01 -0.02 12 1 -0.01 0.02 -0.03 -0.01 0.01 -0.02 -0.01 0.01 -0.02 13 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 ------------------- - 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 -- 357.03886 358.00448 674.93544 X 0.00000 0.07917 0.99686 Y 0.00000 0.99686 -0.07917 Z 1.00000 0.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.24259 0.24193 0.12833 Rotational constants (GHZ): 5.05475 5.04111 2.67395 Zero-point vibrational energy 322408.2 (Joules/Mol) 77.05741 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 272.34 433.55 692.07 747.12 823.80 (Kelvin) 970.80 1101.00 1124.65 1235.60 1350.33 1397.57 1399.26 1423.26 1456.97 1515.94 1551.44 1701.44 1728.33 1745.89 1843.05 1970.95 1984.82 2041.09 2094.97 2156.94 2173.49 2387.66 2480.93 4287.38 4303.43 4425.05 4425.51 4555.26 4565.50 4586.34 4599.77 Zero-point correction= 0.122799 (Hartree/Particle) Thermal correction to Energy= 0.127977 Thermal correction to Enthalpy= 0.128921 Thermal correction to Gibbs Free Energy= 0.095196 Sum of electronic and zero-point Energies= -233.296118 Sum of electronic and thermal Energies= -233.290940 Sum of electronic and thermal Enthalpies= -233.289996 Sum of electronic and thermal Free Energies= -233.323721 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 80.306 19.963 70.979 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 24.582 Vibrational 78.529 14.001 7.343 Vibration 1 0.633 1.855 2.235 Vibration 2 0.693 1.671 1.409 Vibration 3 0.837 1.292 0.707 Vibration 4 0.874 1.207 0.612 Vibration 5 0.929 1.091 0.499 Q Log10(Q) Ln(Q) Total Bot 0.163281D-43 -43.787065 -100.823443 Total V=0 0.496987D+13 12.696345 29.234415 Vib (Bot) 0.110303D-55 -55.957414 -128.846707 Vib (Bot) 1 0.105763D+01 0.024333 0.056028 Vib (Bot) 2 0.630641D+00 -0.200218 -0.461019 Vib (Bot) 3 0.347397D+00 -0.459174 -1.057287 Vib (Bot) 4 0.311051D+00 -0.507169 -1.167799 Vib (Bot) 5 0.268114D+00 -0.571680 -1.316341 Vib (V=0) 0.335734D+01 0.525996 1.211150 Vib (V=0) 1 0.166986D+01 0.222680 0.512740 Vib (V=0) 2 0.130480D+01 0.115545 0.266052 Vib (V=0) 3 0.110884D+01 0.044868 0.103313 Vib (V=0) 4 0.108886D+01 0.036971 0.085129 Vib (V=0) 5 0.106735D+01 0.028307 0.065178 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281579D+08 7.449600 17.153337 Rotational 0.525714D+05 4.720750 10.869927 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000477 -0.000000028 0.000016632 2 6 0.000000216 -0.000016636 -0.000007778 3 6 -0.000000216 0.000016636 -0.000007778 4 6 0.000000477 0.000000028 0.000016632 5 6 0.000006433 -0.000010690 -0.000018373 6 6 -0.000006433 0.000010690 -0.000018373 7 1 -0.000002442 0.000000464 0.000001299 8 1 -0.000001340 0.000002164 0.000001297 9 1 0.000001340 -0.000002164 0.000001297 10 1 0.000002442 -0.000000464 0.000001299 11 1 0.000000611 -0.000000718 0.000005517 12 1 -0.000000611 0.000000718 0.000005517 13 1 -0.000004344 0.000002549 0.000001407 14 1 0.000004344 -0.000002549 0.000001407 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018373 RMS 0.000007503 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012389 RMS 0.000003223 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 0.00707 0.01188 0.01705 0.01804 Eigenvalues --- 0.02548 0.02637 0.03806 0.04123 0.04527 Eigenvalues --- 0.05235 0.07531 0.08056 0.09380 0.10157 Eigenvalues --- 0.11041 0.11484 0.12465 0.12502 0.18107 Eigenvalues --- 0.18340 0.20186 0.25984 0.27291 0.28430 Eigenvalues --- 0.31774 0.31911 0.32925 0.33639 0.33920 Eigenvalues --- 0.35730 0.35764 0.35864 0.35910 0.56517 Eigenvalues --- 0.57607 Angle between quadratic step and forces= 76.93 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00018314 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.63D-13 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53853 -0.00001 0.00000 -0.00003 -0.00003 2.53850 R2 2.85776 0.00001 0.00000 0.00005 0.00005 2.85781 R3 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 R4 2.77260 0.00001 0.00000 0.00003 0.00003 2.77263 R5 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R6 2.53853 -0.00001 0.00000 -0.00003 -0.00003 2.53850 R7 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R8 2.85776 0.00001 0.00000 0.00005 0.00005 2.85781 R9 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 R10 2.90955 0.00000 0.00000 0.00001 0.00001 2.90955 R11 2.07184 0.00000 0.00000 -0.00001 -0.00001 2.07183 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 2.08559 -0.00001 0.00000 -0.00002 -0.00002 2.08557 A1 2.10148 0.00000 0.00000 0.00004 0.00004 2.10152 A2 2.10850 0.00000 0.00000 -0.00001 -0.00001 2.10849 A3 2.07112 0.00000 0.00000 -0.00003 -0.00003 2.07109 A4 2.10689 0.00000 0.00000 0.00001 0.00001 2.10690 A5 2.10707 0.00000 0.00000 0.00002 0.00002 2.10709 A6 2.06905 0.00000 0.00000 -0.00003 -0.00003 2.06902 A7 2.10689 0.00000 0.00000 0.00001 0.00001 2.10690 A8 2.06905 0.00000 0.00000 -0.00003 -0.00003 2.06902 A9 2.10707 0.00000 0.00000 0.00002 0.00002 2.10709 A10 2.10148 0.00000 0.00000 0.00004 0.00004 2.10152 A11 2.10850 0.00000 0.00000 -0.00001 -0.00001 2.10849 A12 2.07112 0.00000 0.00000 -0.00003 -0.00003 2.07109 A13 1.95314 0.00000 0.00000 0.00006 0.00006 1.95320 A14 1.93492 0.00000 0.00000 -0.00006 -0.00006 1.93487 A15 1.89253 0.00000 0.00000 -0.00003 -0.00003 1.89249 A16 1.91888 0.00000 0.00000 -0.00001 -0.00001 1.91887 A17 1.91171 0.00000 0.00000 0.00005 0.00005 1.91176 A18 1.84948 0.00000 0.00000 -0.00001 -0.00001 1.84948 A19 1.95314 0.00000 0.00000 0.00006 0.00006 1.95320 A20 1.93492 0.00000 0.00000 -0.00006 -0.00006 1.93487 A21 1.89253 0.00000 0.00000 -0.00003 -0.00003 1.89249 A22 1.91888 0.00000 0.00000 -0.00001 -0.00001 1.91887 A23 1.91171 0.00000 0.00000 0.00005 0.00005 1.91176 A24 1.84948 0.00000 0.00000 -0.00001 -0.00001 1.84948 D1 -0.03371 0.00000 0.00000 0.00000 0.00000 -0.03372 D2 3.08732 0.00000 0.00000 0.00000 0.00000 3.08732 D3 -3.10503 0.00000 0.00000 0.00000 0.00000 -3.10503 D4 0.01601 0.00000 0.00000 0.00000 0.00000 0.01601 D5 0.52495 0.00000 0.00000 -0.00022 -0.00022 0.52473 D6 2.67417 0.00000 0.00000 -0.00024 -0.00024 2.67393 D7 -1.58557 0.00000 0.00000 -0.00030 -0.00030 -1.58587 D8 -2.68543 0.00000 0.00000 -0.00023 -0.00023 -2.68566 D9 -0.53622 0.00000 0.00000 -0.00024 -0.00024 -0.53646 D10 1.48723 0.00000 0.00000 -0.00030 -0.00030 1.48693 D11 -0.24078 0.00000 0.00000 0.00014 0.00014 -0.24064 D12 2.92093 0.00000 0.00000 0.00013 0.00013 2.92106 D13 2.92093 0.00000 0.00000 0.00013 0.00013 2.92106 D14 -0.20054 0.00000 0.00000 0.00013 0.00013 -0.20042 D15 -0.03371 0.00000 0.00000 0.00000 0.00000 -0.03372 D16 -3.10503 0.00000 0.00000 0.00000 0.00000 -3.10503 D17 3.08732 0.00000 0.00000 0.00000 0.00000 3.08732 D18 0.01601 0.00000 0.00000 0.00000 0.00000 0.01601 D19 0.52495 0.00000 0.00000 -0.00022 -0.00022 0.52473 D20 2.67417 0.00000 0.00000 -0.00024 -0.00024 2.67393 D21 -1.58557 0.00000 0.00000 -0.00030 -0.00030 -1.58587 D22 -2.68543 0.00000 0.00000 -0.00023 -0.00023 -2.68566 D23 -0.53622 0.00000 0.00000 -0.00024 -0.00024 -0.53646 D24 1.48723 0.00000 0.00000 -0.00030 -0.00030 1.48693 D25 -0.73664 0.00000 0.00000 0.00034 0.00034 -0.73631 D26 -2.89491 0.00000 0.00000 0.00038 0.00038 -2.89454 D27 1.36272 0.00000 0.00000 0.00036 0.00036 1.36308 D28 -2.89491 0.00000 0.00000 0.00038 0.00038 -2.89454 D29 1.23000 0.00000 0.00000 0.00042 0.00042 1.23042 D30 -0.79555 0.00000 0.00000 0.00040 0.00040 -0.79515 D31 1.36272 0.00000 0.00000 0.00036 0.00036 1.36308 D32 -0.79555 0.00000 0.00000 0.00040 0.00040 -0.79515 D33 -2.82110 0.00000 0.00000 0.00039 0.00039 -2.82071 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000602 0.001800 YES RMS Displacement 0.000183 0.001200 YES Predicted change in Energy=-4.550705D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3433 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5123 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0879 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4672 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0878 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3433 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0878 -DE/DX = 0.0 ! ! R8 R(4,5) 1.5123 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0879 -DE/DX = 0.0 ! ! R10 R(5,6) 1.5397 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0964 -DE/DX = 0.0 ! ! R12 R(5,13) 1.1036 -DE/DX = 0.0 ! ! R13 R(6,12) 1.0964 -DE/DX = 0.0 ! ! R14 R(6,14) 1.1036 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.4057 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.8081 -DE/DX = 0.0 ! ! A3 A(6,1,7) 118.6667 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.7157 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.7261 -DE/DX = 0.0 ! ! A6 A(3,2,8) 118.548 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.7157 -DE/DX = 0.0 ! ! A8 A(2,3,9) 118.548 -DE/DX = 0.0 ! ! A9 A(4,3,9) 120.7261 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.4057 -DE/DX = 0.0 ! ! A11 A(3,4,10) 120.8081 -DE/DX = 0.0 ! ! A12 A(5,4,10) 118.6667 -DE/DX = 0.0 ! ! A13 A(4,5,6) 111.9069 -DE/DX = 0.0 ! ! A14 A(4,5,11) 110.863 -DE/DX = 0.0 ! ! A15 A(4,5,13) 108.4338 -DE/DX = 0.0 ! ! A16 A(6,5,11) 109.9436 -DE/DX = 0.0 ! ! A17 A(6,5,13) 109.533 -DE/DX = 0.0 ! ! A18 A(11,5,13) 105.9676 -DE/DX = 0.0 ! ! A19 A(1,6,5) 111.9069 -DE/DX = 0.0 ! ! A20 A(1,6,12) 110.863 -DE/DX = 0.0 ! ! A21 A(1,6,14) 108.4338 -DE/DX = 0.0 ! ! A22 A(5,6,12) 109.9436 -DE/DX = 0.0 ! ! A23 A(5,6,14) 109.533 -DE/DX = 0.0 ! ! A24 A(12,6,14) 105.9676 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.9315 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 176.8906 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -177.9048 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.9173 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 30.0775 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 153.2186 -DE/DX = 0.0 ! ! D7 D(2,1,6,14) -90.8465 -DE/DX = 0.0 ! ! D8 D(7,1,6,5) -153.8639 -DE/DX = 0.0 ! ! D9 D(7,1,6,12) -30.7229 -DE/DX = 0.0 ! ! D10 D(7,1,6,14) 85.212 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -13.7957 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 167.357 -DE/DX = 0.0 ! ! D13 D(8,2,3,4) 167.357 -DE/DX = 0.0 ! ! D14 D(8,2,3,9) -11.4904 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) -1.9315 -DE/DX = 0.0 ! ! D16 D(2,3,4,10) -177.9048 -DE/DX = 0.0 ! ! D17 D(9,3,4,5) 176.8906 -DE/DX = 0.0 ! ! D18 D(9,3,4,10) 0.9173 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 30.0775 -DE/DX = 0.0 ! ! D20 D(3,4,5,11) 153.2186 -DE/DX = 0.0 ! ! D21 D(3,4,5,13) -90.8465 -DE/DX = 0.0 ! ! D22 D(10,4,5,6) -153.8639 -DE/DX = 0.0 ! ! D23 D(10,4,5,11) -30.7229 -DE/DX = 0.0 ! ! D24 D(10,4,5,13) 85.212 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) -42.2066 -DE/DX = 0.0 ! ! D26 D(4,5,6,12) -165.8663 -DE/DX = 0.0 ! ! D27 D(4,5,6,14) 78.0782 -DE/DX = 0.0 ! ! D28 D(11,5,6,1) -165.8663 -DE/DX = 0.0 ! ! D29 D(11,5,6,12) 70.4741 -DE/DX = 0.0 ! ! D30 D(11,5,6,14) -45.5815 -DE/DX = 0.0 ! ! D31 D(13,5,6,1) 78.0782 -DE/DX = 0.0 ! ! D32 D(13,5,6,12) -45.5815 -DE/DX = 0.0 ! ! D33 D(13,5,6,14) -161.6371 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-275|Freq|RB3LYP|6-31G(d)|C6H8|IA2514|20-Jan -2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G( d) Freq||Title Card Required||0,1|C,0.0072473561,-1.42648292,0.1054856 94|C,0.0750368432,-0.72975051,1.2520041852|C,-0.0750368432,0.72975051, 1.2520041852|C,-0.0072473561,1.42648292,0.105485694|C,0.2689627719,0.7 213192345,-1.2034765727|C,-0.2689627719,-0.7213192345,-1.2034765727|H, 0.0844852434,-2.5116221821,0.1075288808|H,0.2233574816,-1.2370745382,2 .2027114584|H,-0.2233574816,1.2370745382,2.2027114584|H,-0.0844852434, 2.5116221821,0.1075288808|H,-0.1575366612,1.279468667,-2.0452590961|H, 0.1575366612,-1.279468667,-2.0452590961|H,1.3599838906,0.7083269953,-1 .3694415495|H,-1.3599838906,-0.7083269953,-1.3694415495||Version=EM64W 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WHAT IMMORTAL HAND OR EYE CAN FRAME THY FEARFUL SYMMETRYE?" - WILLIAM BLAKE Job cpu time: 0 days 0 hours 1 minutes 32.0 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 20 15:48:02 2017.