Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5160. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 09-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\exer cise 2\cyclohexane opt freq min B.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine po p=full gfprint ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.21751 0.77202 -0.00301 C -0.13415 1.42098 0.00111 C -1.28388 0.73039 0.0012 C -1.2832 -0.73154 -0.00144 C -0.13287 -1.42108 -0.00065 C 1.21822 -0.77095 0.00286 H 1.78687 1.13957 0.87694 H -0.1178 2.50959 0.00325 H -0.11542 -2.50976 -0.00184 H 1.78725 -1.13788 -0.87765 H -2.25308 -1.22415 -0.00377 H -2.25412 1.2222 0.00331 H 1.7791 -1.13143 0.89127 H 1.77738 1.13292 -0.89189 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4994 estimate D2E/DX2 ! ! R2 R(1,6) 1.543 estimate D2E/DX2 ! ! R3 R(1,7) 1.1107 estimate D2E/DX2 ! ! R4 R(1,14) 1.1108 estimate D2E/DX2 ! ! R5 R(2,3) 1.3412 estimate D2E/DX2 ! ! R6 R(2,8) 1.0887 estimate D2E/DX2 ! ! R7 R(3,4) 1.4619 estimate D2E/DX2 ! ! R8 R(3,12) 1.0878 estimate D2E/DX2 ! ! R9 R(4,5) 1.3412 estimate D2E/DX2 ! ! R10 R(4,11) 1.0878 estimate D2E/DX2 ! ! R11 R(5,6) 1.4994 estimate D2E/DX2 ! ! R12 R(5,9) 1.0888 estimate D2E/DX2 ! ! R13 R(6,10) 1.1107 estimate D2E/DX2 ! ! R14 R(6,13) 1.1108 estimate D2E/DX2 ! ! A1 A(2,1,6) 115.6717 estimate D2E/DX2 ! ! A2 A(2,1,7) 108.4644 estimate D2E/DX2 ! ! A3 A(2,1,14) 108.4182 estimate D2E/DX2 ! ! A4 A(6,1,7) 109.1278 estimate D2E/DX2 ! ! A5 A(6,1,14) 109.1306 estimate D2E/DX2 ! ! A6 A(7,1,14) 105.5514 estimate D2E/DX2 ! ! A7 A(1,2,3) 123.3622 estimate D2E/DX2 ! ! A8 A(1,2,8) 114.786 estimate D2E/DX2 ! ! A9 A(3,2,8) 121.8518 estimate D2E/DX2 ! ! A10 A(2,3,4) 120.9644 estimate D2E/DX2 ! ! A11 A(2,3,12) 122.1286 estimate D2E/DX2 ! ! A12 A(4,3,12) 116.907 estimate D2E/DX2 ! ! A13 A(3,4,5) 120.9664 estimate D2E/DX2 ! ! A14 A(3,4,11) 116.9001 estimate D2E/DX2 ! ! A15 A(5,4,11) 122.1335 estimate D2E/DX2 ! ! A16 A(4,5,6) 123.3637 estimate D2E/DX2 ! ! A17 A(4,5,9) 121.8579 estimate D2E/DX2 ! ! A18 A(6,5,9) 114.7783 estimate D2E/DX2 ! ! A19 A(1,6,5) 115.6694 estimate D2E/DX2 ! ! A20 A(1,6,10) 109.1205 estimate D2E/DX2 ! ! A21 A(1,6,13) 109.1354 estimate D2E/DX2 ! ! A22 A(5,6,10) 108.4538 estimate D2E/DX2 ! ! A23 A(5,6,13) 108.4315 estimate D2E/DX2 ! ! A24 A(10,6,13) 105.5539 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.4165 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 179.6307 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -123.3585 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 56.6887 estimate D2E/DX2 ! ! D5 D(14,1,2,3) 122.4927 estimate D2E/DX2 ! ! D6 D(14,1,2,8) -57.4601 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 0.5334 estimate D2E/DX2 ! ! D8 D(2,1,6,10) 123.1031 estimate D2E/DX2 ! ! D9 D(2,1,6,13) -122.0188 estimate D2E/DX2 ! ! D10 D(7,1,6,5) 123.1246 estimate D2E/DX2 ! ! D11 D(7,1,6,10) -114.3057 estimate D2E/DX2 ! ! D12 D(7,1,6,13) 0.5724 estimate D2E/DX2 ! ! D13 D(14,1,6,5) -121.9989 estimate D2E/DX2 ! ! D14 D(14,1,6,10) 0.5708 estimate D2E/DX2 ! ! D15 D(14,1,6,13) 115.4489 estimate D2E/DX2 ! ! D16 D(1,2,3,4) 0.0628 estimate D2E/DX2 ! ! D17 D(1,2,3,12) -179.9429 estimate D2E/DX2 ! ! D18 D(8,2,3,4) -179.9876 estimate D2E/DX2 ! ! D19 D(8,2,3,12) 0.0067 estimate D2E/DX2 ! ! D20 D(2,3,4,5) 0.1678 estimate D2E/DX2 ! ! D21 D(2,3,4,11) -179.8476 estimate D2E/DX2 ! ! D22 D(12,3,4,5) -179.8268 estimate D2E/DX2 ! ! D23 D(12,3,4,11) 0.1579 estimate D2E/DX2 ! ! D24 D(3,4,5,6) -0.0018 estimate D2E/DX2 ! ! D25 D(3,4,5,9) 179.9537 estimate D2E/DX2 ! ! D26 D(11,4,5,6) -179.9856 estimate D2E/DX2 ! ! D27 D(11,4,5,9) -0.0301 estimate D2E/DX2 ! ! D28 D(4,5,6,1) -0.355 estimate D2E/DX2 ! ! D29 D(4,5,6,10) -123.2774 estimate D2E/DX2 ! ! D30 D(4,5,6,13) 122.5695 estimate D2E/DX2 ! ! D31 D(9,5,6,1) 179.6866 estimate D2E/DX2 ! ! D32 D(9,5,6,10) 56.7642 estimate D2E/DX2 ! ! D33 D(9,5,6,13) -57.3888 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 81 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.217513 0.772020 -0.003013 2 6 0 -0.134150 1.420978 0.001107 3 6 0 -1.283878 0.730394 0.001202 4 6 0 -1.283197 -0.731536 -0.001436 5 6 0 -0.132868 -1.421081 -0.000654 6 6 0 1.218217 -0.770952 0.002861 7 1 0 1.786871 1.139571 0.876936 8 1 0 -0.117795 2.509585 0.003252 9 1 0 -0.115421 -2.509760 -0.001841 10 1 0 1.787249 -1.137876 -0.877654 11 1 0 -2.253081 -1.224153 -0.003774 12 1 0 -2.254119 1.222204 0.003313 13 1 0 1.779098 -1.131427 0.891265 14 1 0 1.777377 1.132916 -0.891888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499385 0.000000 3 C 2.501741 1.341186 0.000000 4 C 2.917916 2.440007 1.461933 0.000000 5 C 2.575505 2.842060 2.440015 1.341167 0.000000 6 C 1.542983 2.575550 2.917965 2.501728 1.499370 7 H 1.110663 2.129927 3.219291 3.701067 3.318509 8 H 2.191397 1.088732 2.127269 3.444278 3.930697 9 H 3.542145 3.930784 3.444401 2.127388 1.088819 10 H 2.176534 3.318393 3.700627 3.218774 2.129832 11 H 4.003715 3.389190 2.181658 1.087820 2.129341 12 H 3.500705 2.129269 1.087773 2.181699 3.389200 13 H 2.176746 3.311747 3.693293 3.214728 2.129562 14 H 1.110762 2.129403 3.214174 3.692722 3.311531 6 7 8 9 10 6 C 0.000000 7 H 2.176574 0.000000 8 H 3.542153 2.503600 0.000000 9 H 2.191362 4.208156 5.019348 0.000000 10 H 1.110737 2.874952 4.208225 2.503850 0.000000 11 H 3.500763 4.762778 4.301197 2.494470 4.134656 12 H 4.003722 4.135172 2.494239 4.301350 4.762220 13 H 1.110762 2.271057 4.200445 2.507318 1.768950 14 H 2.176683 1.768862 2.507622 4.200471 2.270858 11 12 13 14 11 H 0.000000 12 H 2.446367 0.000000 13 H 4.131363 4.753407 0.000000 14 H 4.752800 4.130656 2.882167 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.217509 -0.772027 0.003013 2 6 0 -0.134158 -1.420977 -0.001107 3 6 0 -1.283882 -0.730387 -0.001202 4 6 0 -1.283193 0.731543 0.001436 5 6 0 -0.132860 1.421082 0.000654 6 6 0 1.218221 0.770945 -0.002861 7 1 0 1.786865 -1.139581 -0.876936 8 1 0 -0.117809 -2.509584 -0.003252 9 1 0 -0.115407 2.509761 0.001841 10 1 0 1.787255 1.137866 0.877654 11 1 0 -2.253074 1.224165 0.003774 12 1 0 -2.254126 -1.222192 -0.003313 13 1 0 1.779104 1.131417 -0.891265 14 1 0 1.777371 -1.132926 0.891888 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0723385 4.9682073 2.5910345 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 2.300758173687 -1.458918939783 0.005694217270 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 2.300758173687 -1.458918939783 0.005694217270 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 2.300758173687 -1.458918939783 0.005694217270 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 2.300758173687 -1.458918939783 0.005694217270 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -0.253521374869 -2.685257971092 -0.002091454398 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 -0.253521374869 -2.685257971092 -0.002091454398 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 -0.253521374869 -2.685257971092 -0.002091454398 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -0.253521374869 -2.685257971092 -0.002091454398 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -2.426185340661 -1.380231549652 -0.002270978380 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -2.426185340661 -1.380231549652 -0.002270978380 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -2.426185340661 -1.380231549652 -0.002270978380 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -2.426185340661 -1.380231549652 -0.002270978380 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -2.424883446032 1.382415768774 0.002714119158 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -2.424883446032 1.382415768774 0.002714119158 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -2.424883446032 1.382415768774 0.002714119158 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -2.424883446032 1.382415768774 0.002714119158 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -0.251069602516 2.685455179186 0.001236353322 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 -0.251069602516 2.685455179186 0.001236353322 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 -0.251069602516 2.685455179186 0.001236353322 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -0.251069602516 2.685455179186 0.001236353322 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 2.302104363050 1.456875563666 -0.005406034035 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 2.302104363050 1.456875563666 -0.005406034035 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 2.302104363050 1.456875563666 -0.005406034035 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 2.302104363050 1.456875563666 -0.005406034035 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 3.376685096244 -2.153495508033 -1.657168403637 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 3.376685096244 -2.153495508033 -1.657168403637 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 -0.222626066917 -4.742427235114 -0.006144916953 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 -0.222626066917 -4.742427235114 -0.006144916953 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 -0.218088386987 4.742760156871 0.003479458242 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 -0.218088386987 4.742760156871 0.003479458242 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 3.377422766447 2.150255600189 1.658526171863 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 3.377422766447 2.150255600189 1.658526171863 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -4.257693535208 2.313336932688 0.007132298857 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 -4.257693535208 2.313336932688 0.007132298857 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -4.259680156721 -2.309607809868 -0.006260190247 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 -4.259680156721 -2.309607809868 -0.006260190247 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 3.362019542608 2.138068839941 -1.684246289395 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 3.362019542608 2.138068839941 -1.684246289395 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 3.358744104581 -2.140919283265 1.685424533639 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 3.358744104581 -2.140919283265 1.685424533639 0.1612777588D+00 0.1000000000D+01 There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.7431040254 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 9.72D-04 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066706. 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) = -233.414650655 A.U. after 12 cycles NFock= 12 Conv=0.78D-08 -V/T= 2.0101 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18726 -10.18706 -10.18022 -10.18021 -10.17671 Alpha occ. eigenvalues -- -10.17638 -0.82839 -0.73702 -0.73610 -0.61345 Alpha occ. eigenvalues -- -0.58555 -0.49855 -0.46648 -0.45189 -0.42137 Alpha occ. eigenvalues -- -0.40733 -0.38150 -0.36059 -0.32738 -0.31546 Alpha occ. eigenvalues -- -0.30255 -0.19968 Alpha virt. eigenvalues -- -0.01666 0.08818 0.10739 0.12553 0.12819 Alpha virt. eigenvalues -- 0.14603 0.16952 0.17172 0.19620 0.22987 Alpha virt. eigenvalues -- 0.23837 0.25383 0.27457 0.34757 0.45777 Alpha virt. eigenvalues -- 0.48647 0.52141 0.54061 0.54140 0.58371 Alpha virt. eigenvalues -- 0.59352 0.61490 0.63675 0.63744 0.64429 Alpha virt. eigenvalues -- 0.66770 0.68818 0.70394 0.70982 0.77012 Alpha virt. eigenvalues -- 0.83928 0.85194 0.85849 0.87691 0.87869 Alpha virt. eigenvalues -- 0.91415 0.91916 0.93706 0.93993 0.94541 Alpha virt. eigenvalues -- 0.97263 1.06362 1.12693 1.18852 1.20871 Alpha virt. eigenvalues -- 1.27113 1.33540 1.46672 1.48203 1.50699 Alpha virt. eigenvalues -- 1.51574 1.69787 1.71479 1.83463 1.84282 Alpha virt. eigenvalues -- 1.89279 1.89696 1.90818 1.99866 2.00997 Alpha virt. eigenvalues -- 2.02186 2.12394 2.16207 2.19610 2.21951 Alpha virt. eigenvalues -- 2.23205 2.33599 2.35574 2.43096 2.49053 Alpha virt. eigenvalues -- 2.55435 2.59667 2.64337 2.66753 2.69594 Alpha virt. eigenvalues -- 2.73217 2.98686 3.23275 4.08395 4.16664 Alpha virt. eigenvalues -- 4.17505 4.34745 4.40411 4.67652 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18726 -10.18706 -10.18022 -10.18021 -10.17671 1 1 C 1S 0.68795 0.71596 0.00419 -0.01819 0.00124 2 2S 0.03448 0.03674 0.00041 -0.00125 0.00001 3 2PX -0.00003 -0.00001 -0.00001 0.00025 0.00004 4 2PY -0.00007 0.00006 -0.00006 0.00004 0.00001 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.01008 -0.02155 -0.00352 0.00524 -0.00040 7 3PX 0.00069 0.00227 0.00149 -0.00256 0.00025 8 3PY 0.00126 -0.00282 -0.00084 0.00030 -0.00007 9 3PZ 0.00000 0.00002 0.00002 -0.00001 0.00000 10 4XX -0.00633 -0.00633 0.00005 -0.00018 0.00003 11 4YY -0.00656 -0.00611 0.00003 -0.00007 0.00001 12 4ZZ -0.00623 -0.00617 -0.00001 0.00004 -0.00005 13 4XY -0.00002 0.00005 0.00006 -0.00022 0.00003 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.01255 0.01345 -0.20397 0.96485 -0.08285 17 2S 0.00039 0.00027 -0.01039 0.04810 -0.00459 18 2PX -0.00015 -0.00008 -0.00007 0.00017 0.00021 19 2PY -0.00016 -0.00006 -0.00009 0.00013 -0.00021 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.00279 0.00732 0.00599 -0.01586 0.00464 22 3PX 0.00177 0.00182 -0.00007 -0.00015 -0.00116 23 3PY 0.00117 0.00356 0.00224 -0.00290 0.00147 24 3PZ 0.00000 0.00001 0.00000 -0.00001 0.00000 25 4XX -0.00040 -0.00042 0.00189 -0.00890 0.00058 26 4YY -0.00021 -0.00026 0.00188 -0.00904 0.00066 27 4ZZ -0.00028 -0.00030 0.00185 -0.00927 0.00067 28 4XY -0.00010 -0.00009 0.00002 -0.00016 0.00001 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00025 0.00067 -0.01829 0.11116 0.69088 32 2S -0.00011 0.00025 -0.00073 0.00483 0.03431 33 2PX -0.00011 -0.00002 0.00006 -0.00036 0.00008 34 2PY -0.00001 0.00004 -0.00012 0.00014 -0.00008 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00040 -0.00455 -0.00381 0.00531 -0.00790 37 3PX 0.00011 -0.00233 -0.00223 0.00323 -0.00116 38 3PY -0.00031 -0.00199 -0.00052 0.00003 0.00071 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00002 0.00004 0.00023 -0.00130 -0.00651 41 4YY 0.00002 0.00002 0.00024 -0.00133 -0.00681 42 4ZZ -0.00009 0.00006 0.00022 -0.00127 -0.00677 43 4XY -0.00004 -0.00001 0.00002 0.00006 -0.00006 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00027 -0.00066 0.10904 0.02814 0.70296 47 2S -0.00010 -0.00026 0.00472 0.00128 0.03492 48 2PX -0.00011 0.00002 -0.00035 -0.00009 0.00008 49 2PY 0.00001 0.00004 -0.00018 0.00005 0.00007 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00022 0.00457 0.00640 -0.00135 -0.00822 52 3PX 0.00002 0.00233 0.00386 -0.00074 -0.00124 53 3PY 0.00039 -0.00198 -0.00024 0.00047 -0.00065 54 3PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 55 4XX -0.00001 -0.00004 -0.00128 -0.00032 -0.00662 56 4YY 0.00002 -0.00002 -0.00131 -0.00032 -0.00691 57 4ZZ -0.00009 -0.00007 -0.00125 -0.00031 -0.00688 58 4XY 0.00004 -0.00001 -0.00005 -0.00005 0.00006 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.01308 -0.01294 0.96511 0.20277 -0.08413 62 2S 0.00040 -0.00025 0.04820 0.00990 -0.00467 63 2PX -0.00016 0.00007 0.00018 0.00000 0.00021 64 2PY 0.00017 -0.00005 -0.00016 0.00003 0.00021 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00307 -0.00720 -0.01693 -0.00092 0.00479 67 3PX 0.00184 -0.00174 -0.00011 -0.00012 -0.00118 68 3PY -0.00131 0.00351 0.00356 -0.00088 -0.00153 69 3PZ 0.00000 0.00001 0.00001 0.00000 0.00000 70 4XX -0.00042 0.00040 -0.00890 -0.00187 0.00059 71 4YY -0.00022 0.00025 -0.00903 -0.00193 0.00067 72 4ZZ -0.00030 0.00029 -0.00923 -0.00205 0.00068 73 4XY 0.00010 -0.00009 0.00015 0.00004 -0.00001 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.71571 -0.68822 -0.01833 -0.00350 0.00126 77 2S 0.03590 -0.03535 -0.00131 -0.00013 0.00001 78 2PX -0.00003 0.00001 0.00024 0.00009 0.00004 79 2PY 0.00006 0.00006 -0.00006 0.00004 -0.00001 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -0.01092 0.02113 0.00622 -0.00111 -0.00047 82 3PX 0.00077 -0.00224 -0.00295 0.00033 0.00028 83 3PY -0.00115 -0.00286 -0.00061 0.00065 0.00009 84 3PZ 0.00000 0.00002 0.00001 -0.00001 0.00000 85 4XX -0.00657 0.00608 -0.00019 -0.00003 0.00003 86 4YY -0.00680 0.00585 -0.00008 0.00000 0.00001 87 4ZZ -0.00647 0.00592 0.00004 0.00001 -0.00005 88 4XY 0.00001 0.00005 0.00023 0.00003 -0.00003 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 -0.00008 0.00029 0.00011 -0.00017 0.00002 92 2S 0.00185 0.00204 -0.00022 0.00043 -0.00003 93 8 H 1S -0.00006 0.00001 0.00013 -0.00040 0.00002 94 2S 0.00040 0.00064 0.00014 0.00137 0.00016 95 9 H 1S -0.00005 -0.00002 -0.00041 -0.00004 0.00002 96 2S 0.00042 -0.00062 0.00120 0.00068 0.00017 97 10 H 1S -0.00007 -0.00029 -0.00020 0.00004 0.00002 98 2S 0.00193 -0.00197 0.00048 -0.00003 -0.00003 99 11 H 1S -0.00003 0.00010 0.00001 -0.00006 -0.00031 100 2S 0.00006 0.00069 0.00091 -0.00007 0.00118 101 12 H 1S -0.00003 -0.00010 -0.00005 -0.00002 -0.00031 102 2S 0.00009 -0.00069 -0.00043 0.00081 0.00117 103 13 H 1S -0.00007 -0.00029 -0.00020 0.00003 0.00002 104 2S 0.00194 -0.00196 0.00049 -0.00004 -0.00004 105 14 H 1S -0.00008 0.00029 0.00011 -0.00017 0.00001 106 2S 0.00186 0.00204 -0.00023 0.00043 -0.00003 6 7 8 9 10 O O O O O Eigenvalues -- -10.17638 -0.82839 -0.73702 -0.73610 -0.61345 1 1 C 1S 0.00091 -0.08921 -0.11014 0.06657 -0.09820 2 2S 0.00033 0.16692 0.21333 -0.12821 0.19864 3 2PX 0.00006 -0.03723 0.02444 0.04543 0.01868 4 2PY 0.00002 0.01946 0.03963 0.06675 -0.10269 5 2PZ 0.00000 -0.00017 -0.00012 0.00001 0.00047 6 3S -0.00404 0.13021 0.18280 -0.11293 0.19213 7 3PX 0.00143 -0.00579 0.01034 0.00606 0.01423 8 3PY -0.00101 0.00351 0.00609 0.01583 -0.04164 9 3PZ 0.00001 0.00002 -0.00003 -0.00005 0.00023 10 4XX 0.00008 0.00181 -0.00580 -0.00610 -0.00098 11 4YY 0.00005 0.00172 0.00400 0.00715 -0.01077 12 4ZZ 0.00007 -0.00341 0.00017 0.00045 0.00522 13 4XY 0.00003 0.00065 -0.00124 -0.00418 -0.00199 14 4XZ 0.00000 0.00001 -0.00003 -0.00002 -0.00003 15 4YZ 0.00000 -0.00001 -0.00002 -0.00004 0.00007 16 2 C 1S -0.07714 -0.09373 0.01454 0.12669 0.01784 17 2S -0.00441 0.17849 -0.02801 -0.24688 -0.03550 18 2PX 0.00014 -0.00788 0.11169 0.01206 0.18188 19 2PY -0.00017 0.05250 -0.01376 -0.01810 -0.01188 20 2PZ 0.00000 0.00011 0.00013 -0.00011 0.00039 21 3S 0.00920 0.11577 -0.02593 -0.19462 -0.04445 22 3PX -0.00118 0.00281 0.02065 -0.00247 0.04452 23 3PY 0.00390 0.00323 -0.00696 0.00358 -0.00567 24 3PZ 0.00000 0.00001 0.00002 -0.00001 0.00010 25 4XX 0.00040 0.00356 0.00259 -0.00321 0.00271 26 4YY 0.00050 0.00196 -0.00028 -0.00069 -0.00020 27 4ZZ 0.00059 -0.01025 0.00160 0.01243 0.00150 28 4XY 0.00004 -0.00082 0.00951 0.00127 0.00824 29 4XZ 0.00000 0.00002 0.00003 -0.00003 0.00004 30 4YZ 0.00000 0.00003 0.00001 -0.00004 0.00002 31 3 C 1S 0.70403 -0.09449 0.10657 0.06979 0.08319 32 2S 0.03563 0.18025 -0.20813 -0.13851 -0.16900 33 2PX 0.00018 0.05263 -0.00002 -0.06240 -0.01479 34 2PY 0.00031 0.02128 -0.04073 0.08127 0.10297 35 2PZ 0.00000 0.00008 -0.00007 0.00003 0.00023 36 3S -0.01880 0.11818 -0.14848 -0.09123 -0.12621 37 3PX -0.00468 0.00433 0.01084 0.00986 0.02779 38 3PY -0.00335 0.00394 -0.00760 0.01902 0.03009 39 3PZ -0.00001 0.00000 0.00000 0.00002 0.00010 40 4XX -0.00633 0.00287 0.00100 -0.00650 -0.00398 41 4YY -0.00615 0.00303 -0.00538 0.00701 0.00782 42 4ZZ -0.00659 -0.01048 0.01086 0.00636 0.00686 43 4XY -0.00017 -0.00051 -0.00097 0.00500 -0.00004 44 4XZ 0.00000 0.00001 -0.00001 -0.00001 -0.00001 45 4YZ 0.00000 0.00002 -0.00004 0.00000 0.00000 46 4 C 1S -0.69198 -0.09449 0.10646 -0.06997 -0.08320 47 2S -0.03503 0.18026 -0.20791 0.13885 0.16903 48 2PX -0.00018 0.05262 0.00012 0.06248 0.01489 49 2PY 0.00031 -0.02133 0.04086 0.08114 0.10292 50 2PZ 0.00000 -0.00011 0.00009 -0.00001 0.00019 51 3S 0.01866 0.11819 -0.14833 0.09146 0.12622 52 3PX 0.00466 0.00432 0.01084 -0.00986 -0.02776 53 3PY -0.00336 -0.00395 0.00762 0.01901 0.03011 54 3PZ -0.00001 -0.00001 0.00000 0.00003 0.00010 55 4XX 0.00621 0.00287 0.00101 0.00650 0.00398 56 4YY 0.00604 0.00303 -0.00539 -0.00701 -0.00782 57 4ZZ 0.00647 -0.01049 0.01085 -0.00637 -0.00686 58 4XY -0.00017 0.00051 0.00097 0.00498 -0.00005 59 4XZ 0.00000 -0.00002 0.00002 -0.00002 -0.00001 60 4YZ 0.00000 0.00002 -0.00003 -0.00001 0.00000 61 5 C 1S 0.07569 -0.09373 0.01433 -0.12671 -0.01783 62 2S 0.00433 0.17850 -0.02760 0.24692 0.03546 63 2PX -0.00013 -0.00793 0.11168 -0.01225 -0.18191 64 2PY -0.00017 -0.05250 0.01363 -0.01813 -0.01174 65 2PZ 0.00000 -0.00007 -0.00014 -0.00007 0.00040 66 3S -0.00912 0.11577 -0.02563 0.19467 0.04443 67 3PX 0.00116 0.00280 0.02066 0.00244 -0.04452 68 3PY 0.00387 -0.00323 0.00696 0.00356 -0.00564 69 3PZ 0.00000 -0.00001 -0.00003 -0.00001 0.00010 70 4XX -0.00039 0.00356 0.00258 0.00321 -0.00270 71 4YY -0.00049 0.00196 -0.00027 0.00069 0.00019 72 4ZZ -0.00058 -0.01025 0.00158 -0.01243 -0.00150 73 4XY 0.00004 0.00082 -0.00951 0.00128 0.00824 74 4XZ 0.00000 -0.00002 -0.00002 -0.00003 0.00003 75 4YZ 0.00000 0.00002 0.00001 0.00002 -0.00002 76 6 C 1S -0.00089 -0.08921 -0.11024 -0.06640 0.09820 77 2S -0.00033 0.16692 0.21353 0.12786 -0.19864 78 2PX -0.00006 -0.03725 0.02432 -0.04542 -0.01875 79 2PY 0.00002 -0.01943 -0.03955 0.06685 -0.10268 80 2PZ 0.00000 0.00017 0.00013 0.00000 0.00046 81 3S 0.00403 0.13021 0.18298 0.11263 -0.19214 82 3PX -0.00143 -0.00579 0.01032 -0.00607 -0.01426 83 3PY -0.00101 -0.00351 -0.00608 0.01585 -0.04164 84 3PZ 0.00001 -0.00001 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0.00397 0.01599 0.00724 -0.03332 105 14 H 1S 0.00011 0.04158 0.06901 -0.04119 0.09146 106 2S -0.00009 0.00396 0.01598 -0.00726 0.03332 11 12 13 14 15 O O O O O Eigenvalues -- -0.58555 -0.49855 -0.46648 -0.45189 -0.42137 1 1 C 1S 0.03979 0.00165 -0.05009 0.00088 -0.00081 2 2S -0.08139 -0.00267 0.10172 -0.00179 0.00314 3 2PX -0.10731 -0.11804 0.11580 -0.00288 -0.18598 4 2PY -0.08994 0.09197 -0.03466 0.00174 -0.15868 5 2PZ -0.00010 -0.00004 0.00595 0.30519 0.00045 6 3S -0.07643 -0.01092 0.13574 -0.00258 0.01078 7 3PX -0.03971 -0.04824 0.05364 -0.00112 -0.07776 8 3PY -0.02591 0.04085 -0.01423 0.00082 -0.07553 9 3PZ 0.00000 0.00011 0.00255 0.13321 0.00012 10 4XX 0.00834 0.00380 -0.00288 -0.00006 0.00304 11 4YY -0.00217 -0.00088 -0.00929 0.00015 -0.00169 12 4ZZ -0.00335 -0.00699 0.00787 0.00001 -0.00328 13 4XY 0.00541 -0.00355 -0.01102 0.00030 0.00288 14 4XZ 0.00006 0.00007 0.00014 0.01156 0.00007 15 4YZ 0.00004 -0.00006 -0.00002 -0.00267 0.00001 16 2 C 1S -0.10264 0.00574 0.06475 -0.00119 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1.17020 53 3PY -0.14816 -1.39416 0.50400 1.62334 -0.78798 54 3PZ 0.00177 -0.00588 -0.00038 0.00215 -0.00253 55 4XX -0.20119 0.50402 0.55656 0.63217 -0.33540 56 4YY -0.14556 0.14314 -0.29298 -0.52264 0.48639 57 4ZZ 0.27704 -0.64596 -0.17331 -0.05476 -0.35169 58 4XY -0.46839 0.01402 0.12377 0.47388 0.64205 59 4XZ 0.00355 -0.00267 -0.00154 0.00011 0.00109 60 4YZ 0.00536 0.00064 0.00006 -0.00133 0.00105 61 5 C 1S -0.06361 0.07825 -0.00616 0.00194 0.05813 62 2S 0.09653 0.42095 -0.04743 -0.17509 -0.05105 63 2PX -0.28354 0.22961 0.31351 0.39976 0.18313 64 2PY -0.21496 0.16030 0.08623 0.17513 0.09017 65 2PZ -0.00039 -0.00025 -0.00029 -0.00021 -0.00010 66 3S 1.70954 -5.20992 -0.29658 -0.68792 -2.26694 67 3PX -0.41984 0.08577 1.08696 1.67976 -0.14896 68 3PY -0.75113 2.57012 0.05800 0.10155 1.10420 69 3PZ -0.00173 0.00311 -0.00138 -0.00452 0.00137 70 4XX 0.74486 -0.19959 0.26791 -0.11289 -0.65609 71 4YY -0.35899 -0.37379 -0.39252 -0.05537 0.50422 72 4ZZ -0.46840 0.47515 0.02901 0.08049 0.28658 73 4XY 0.36892 -0.08884 -0.71670 -0.70861 0.03115 74 4XZ 0.00359 -0.00070 -0.00122 -0.00037 0.00238 75 4YZ 0.00059 -0.00161 -0.00006 0.00149 0.00013 76 6 C 1S 0.02043 -0.03743 0.04030 -0.00322 -0.05892 77 2S 0.03393 -0.50907 -0.15087 0.01646 -0.09233 78 2PX 0.12762 -0.13662 0.21428 0.11688 -0.14555 79 2PY -0.14422 0.14136 -0.07597 -0.15127 0.05785 80 2PZ -0.00053 -0.00078 -0.00056 0.00008 0.00032 81 3S -0.44609 3.12086 -0.76302 -0.25364 1.95781 82 3PX 0.24259 -1.32925 0.34612 0.69147 -0.56090 83 3PY 0.05367 -0.24297 -0.28729 -0.95517 -0.23558 84 3PZ 0.00282 0.00715 -0.00116 0.00174 0.00397 85 4XX -0.01530 0.43113 -0.23509 -0.42179 0.00576 86 4YY -0.11148 -0.37739 0.11690 0.41406 0.08549 87 4ZZ 0.16915 0.03956 0.21806 -0.04164 -0.22514 88 4XY 0.19940 0.04274 0.28523 0.12847 -0.36748 89 4XZ 0.00397 -0.00247 0.00309 0.00143 -0.00063 90 4YZ -0.00433 0.00195 -0.00041 -0.00256 -0.00043 91 7 H 1S -0.04515 0.17345 -0.02850 -0.02450 0.00967 92 2S 0.02477 -0.03801 -0.00502 0.02947 0.07355 93 8 H 1S 0.17030 -0.16509 0.20537 -0.03167 0.21974 94 2S 0.06347 0.59372 -0.09708 0.01085 0.09131 95 9 H 1S 0.17038 0.16488 0.20530 0.03176 -0.21968 96 2S 0.06285 -0.59375 -0.09692 -0.01091 -0.09126 97 10 H 1S -0.04529 -0.17340 -0.02840 0.02437 -0.00983 98 2S 0.02470 0.03790 -0.00504 -0.02956 -0.07350 99 11 H 1S -0.08080 -0.14003 -0.17969 -0.00929 0.29008 100 2S -0.10549 0.80362 0.10236 0.01804 0.15791 101 12 H 1S -0.08067 0.14009 -0.17970 0.00920 -0.29014 102 2S -0.10625 -0.80356 0.10262 -0.01798 -0.15797 103 13 H 1S -0.04357 -0.17335 -0.02690 0.02494 -0.01032 104 2S 0.02629 0.04192 -0.00510 -0.02936 -0.07124 105 14 H 1S -0.04332 0.17337 -0.02693 -0.02482 0.01047 106 2S 0.02615 -0.04184 -0.00507 0.02945 0.07122 101 102 103 104 105 V V V V V Eigenvalues -- 4.08395 4.16664 4.17505 4.34745 4.40411 1 1 C 1S -0.13826 -0.25180 -0.10510 0.20912 0.24958 2 2S 0.81555 1.39057 0.58669 -1.16648 -1.29360 3 2PX -0.04845 0.01228 -0.05692 -0.09990 -0.01668 4 2PY 0.00515 0.02150 -0.05558 -0.04457 0.05644 5 2PZ 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0.00012 -0.00026 66 3S 0.23414 0.61593 -1.15918 1.64119 0.49911 67 3PX 0.00537 -0.20420 0.02589 0.07625 -0.32825 68 3PY 0.13020 -0.11132 0.27013 -0.30798 -0.14853 69 3PZ -0.00032 -0.00039 0.00007 -0.00068 0.00055 70 4XX -0.61918 -0.48528 1.10321 -1.28046 -0.28532 71 4YY -0.69041 -0.48978 1.10353 -1.03329 -0.22851 72 4ZZ -0.66982 -0.43735 1.12662 -0.99175 -0.19113 73 4XY 0.00502 -0.17304 0.02454 -0.00295 -0.13529 74 4XZ -0.00019 -0.00022 -0.00012 0.00034 -0.00009 75 4YZ 0.00015 0.00048 0.00004 -0.00022 -0.00010 76 6 C 1S -0.13827 -0.25185 0.10499 0.20911 -0.24958 77 2S 0.81558 1.39084 -0.58608 -1.16637 1.29361 78 2PX -0.04846 0.01224 0.05688 -0.09987 0.01674 79 2PY -0.00510 -0.02149 -0.05565 0.04467 0.05643 80 2PZ -0.00002 0.00012 -0.00051 0.00006 -0.00018 81 3S 0.48448 0.96172 -0.24043 -1.23952 1.79930 82 3PX 0.04807 0.03442 -0.20917 0.18859 -0.01657 83 3PY 0.05499 0.09170 -0.07766 -0.08785 -0.10171 84 3PZ 0.00124 -0.00052 0.00239 0.00084 0.00015 85 4XX -0.48462 -0.93977 0.27338 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0.00003 88 4XY 0.00041 0.00023 0.00023 0.00000 -0.00008 89 4XZ 0.00000 0.00000 0.00000 0.00119 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00011 0.00000 91 7 H 1S 0.00001 0.00013 -0.00008 0.00005 0.00000 92 2S 0.00008 0.00104 -0.00028 0.00052 0.00001 93 8 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 94 2S 0.00015 0.00000 -0.00010 0.00000 0.00000 95 9 H 1S 0.03838 0.00006 0.04525 0.00000 -0.00129 96 2S 0.02368 -0.00002 0.04140 0.00000 -0.00359 97 10 H 1S -0.00155 -0.00260 0.00027 -0.00155 0.00007 98 2S -0.00468 -0.00750 0.00048 -0.00682 0.00035 99 11 H 1S -0.00419 -0.00226 -0.00022 0.00000 0.00015 100 2S -0.01614 -0.01238 -0.00065 0.00000 0.00099 101 12 H 1S 0.00012 0.00019 0.00008 0.00000 0.00000 102 2S 0.00190 0.00215 0.00144 0.00000 0.00001 103 13 H 1S -0.00152 -0.00260 0.00028 -0.00160 0.00007 104 2S -0.00461 -0.00745 0.00049 -0.00706 0.00033 105 14 H 1S 0.00001 0.00013 -0.00009 0.00005 0.00000 106 2S 0.00005 0.00102 -0.00031 0.00056 0.00001 71 72 73 74 75 71 4YY 0.00193 72 4ZZ 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0.00000 94 2S 0.00000 0.00000 0.00000 0.00000 0.00000 95 9 H 1S 0.00775 -0.00073 0.00001 0.00000 0.00000 96 2S 0.00690 -0.00084 0.00000 0.00000 0.00000 97 10 H 1S -0.00001 0.00000 -0.00001 0.00007 0.00000 98 2S -0.00016 0.00008 -0.00004 0.00032 0.00000 99 11 H 1S -0.00001 0.00000 -0.00001 0.00000 0.00000 100 2S -0.00043 0.00011 -0.00007 0.00000 0.00000 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S -0.00002 0.00000 0.00000 0.00000 0.00000 103 13 H 1S -0.00001 0.00000 -0.00001 0.00008 0.00000 104 2S -0.00016 0.00008 -0.00004 0.00033 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S -0.00002 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 6 C 1S 2.05055 77 2S -0.01158 0.30514 78 2PX 0.00000 0.00000 0.39650 79 2PY 0.00000 0.00000 0.00000 0.38532 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.40226 81 3S -0.03467 0.22746 0.00000 0.00000 0.00000 82 3PX 0.00000 0.00000 0.11074 0.00000 0.00000 83 3PY 0.00000 0.00000 0.00000 0.09732 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.10441 85 4XX -0.00130 -0.00259 0.00000 0.00000 0.00000 86 4YY -0.00122 -0.00379 0.00000 0.00000 0.00000 87 4ZZ -0.00143 0.00022 0.00000 0.00000 0.00000 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 0.00000 -0.00013 -0.00004 -0.00035 -0.00013 92 2S 0.00012 -0.00208 -0.00035 -0.00514 -0.00167 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00006 0.00004 0.00029 0.00000 95 9 H 1S 0.00000 -0.00016 -0.00027 -0.00037 0.00000 96 2S 0.00021 -0.00292 -0.00473 -0.00558 0.00000 97 10 H 1S -0.00153 0.02602 0.02444 0.00982 0.06037 98 2S -0.00059 0.01042 0.01575 0.00631 0.04115 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00009 0.00047 0.00002 0.00000 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S -0.00153 0.02600 0.02373 0.00946 0.06142 104 2S -0.00059 0.01040 0.01527 0.00607 0.04185 105 14 H 1S 0.00000 -0.00013 -0.00004 -0.00035 -0.00013 106 2S 0.00012 -0.00208 -0.00033 -0.00509 -0.00175 81 82 83 84 85 81 3S 0.28788 82 3PX 0.00000 0.09871 83 3PY 0.00000 0.00000 0.08062 84 3PZ 0.00000 0.00000 0.00000 0.08440 85 4XX -0.00076 0.00000 0.00000 0.00000 0.00086 86 4YY -0.00316 0.00000 0.00000 0.00000 -0.00011 87 4ZZ 0.00014 0.00000 0.00000 0.00000 0.00000 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 -0.00170 -0.00058 -0.00206 -0.00124 0.00000 92 2S -0.00459 -0.00126 -0.00757 -0.00416 0.00014 93 8 H 1S 0.00006 -0.00001 0.00023 0.00000 0.00000 94 2S 0.00094 0.00015 0.00294 0.00000 0.00000 95 9 H 1S -0.00426 -0.00267 -0.00178 0.00000 -0.00001 96 2S -0.01625 -0.01056 -0.00777 0.00000 -0.00043 97 10 H 1S 0.02912 0.01802 0.00719 0.04010 -0.00029 98 2S 0.00489 0.01752 0.00708 0.04236 -0.00020 99 11 H 1S 0.00008 0.00026 0.00002 0.00000 0.00000 100 2S 0.00146 0.00399 0.00017 0.00000 -0.00001 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00007 -0.00016 -0.00003 0.00000 0.00000 103 13 H 1S 0.02906 0.01755 0.00695 0.04087 -0.00032 104 2S 0.00475 0.01704 0.00682 0.04317 -0.00028 105 14 H 1S -0.00168 -0.00059 -0.00204 -0.00128 0.00000 106 2S -0.00454 -0.00127 -0.00748 -0.00433 0.00013 86 87 88 89 90 86 4YY 0.00125 87 4ZZ -0.00013 0.00106 88 4XY 0.00000 0.00000 0.00096 89 4XZ 0.00000 0.00000 0.00000 0.00145 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00091 91 7 H 1S 0.00003 0.00000 0.00002 0.00000 0.00005 92 2S -0.00007 0.00001 0.00008 -0.00003 0.00025 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 95 9 H 1S 0.00006 0.00000 0.00004 0.00000 0.00000 96 2S 0.00072 0.00001 0.00006 0.00000 0.00000 97 10 H 1S -0.00084 0.00242 0.00057 0.00268 0.00125 98 2S -0.00144 0.00247 0.00012 0.00068 0.00030 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00000 0.00000 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S -0.00084 0.00255 0.00053 0.00265 0.00123 104 2S -0.00147 0.00260 0.00011 0.00068 0.00029 105 14 H 1S 0.00002 0.00000 0.00002 0.00000 0.00005 106 2S -0.00008 0.00003 0.00008 -0.00003 0.00026 91 92 93 94 95 91 7 H 1S 0.21409 92 2S 0.11439 0.15896 93 8 H 1S -0.00001 -0.00032 0.21701 94 2S -0.00020 -0.00031 0.11512 0.16255 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.21700 96 2S 0.00000 -0.00014 0.00000 0.00001 0.11513 97 10 H 1S 0.00000 0.00043 0.00000 0.00000 -0.00001 98 2S 0.00043 0.00393 0.00000 -0.00014 -0.00032 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 100 2S 0.00000 0.00001 0.00000 -0.00015 -0.00095 101 12 H 1S 0.00000 0.00000 -0.00001 -0.00109 0.00000 102 2S 0.00000 -0.00017 -0.00095 -0.00600 0.00000 103 13 H 1S -0.00006 -0.00208 0.00000 0.00000 -0.00001 104 2S -0.00209 -0.00889 0.00000 -0.00014 -0.00030 105 14 H 1S -0.00043 -0.00757 -0.00001 -0.00019 0.00000 106 2S -0.00758 -0.02426 -0.00030 -0.00022 0.00000 96 97 98 99 100 96 2S 0.16256 97 10 H 1S -0.00020 0.21408 98 2S -0.00030 0.11439 0.15897 99 11 H 1S -0.00109 0.00000 0.00000 0.21767 100 2S -0.00600 0.00000 -0.00017 0.11670 0.16831 101 12 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00089 102 2S -0.00015 0.00000 0.00001 -0.00089 -0.00466 103 13 H 1S -0.00019 -0.00043 -0.00757 0.00000 0.00000 104 2S -0.00023 -0.00758 -0.02425 0.00000 -0.00017 105 14 H 1S 0.00000 -0.00006 -0.00208 0.00000 0.00000 106 2S -0.00014 -0.00209 -0.00890 0.00000 0.00001 101 102 103 104 105 101 12 H 1S 0.21768 102 2S 0.11670 0.16831 103 13 H 1S 0.00000 0.00000 0.21407 104 2S 0.00000 0.00001 0.11441 0.15911 105 14 H 1S 0.00000 0.00000 0.00000 0.00043 0.21407 106 2S 0.00000 -0.00017 0.00043 0.00400 0.11441 106 106 2S 0.15910 Gross orbital populations: 1 1 1 C 1S 1.99214 2 2S 0.67941 3 2PX 0.70758 4 2PY 0.69122 5 2PZ 0.71066 6 3S 0.59442 7 3PX 0.30487 8 3PY 0.26199 9 3PZ 0.33768 10 4XX -0.00157 11 4YY -0.00215 12 4ZZ 0.00459 13 4XY 0.00828 14 4XZ 0.01056 15 4YZ 0.00681 16 2 C 1S 1.99188 17 2S 0.70817 18 2PX 0.74976 19 2PY 0.73966 20 2PZ 0.56406 21 3S 0.52568 22 3PX 0.17242 23 3PY 0.22709 24 3PZ 0.42326 25 4XX 0.00095 26 4YY 0.01424 27 4ZZ -0.02445 28 4XY 0.00953 29 4XZ 0.00712 30 4YZ 0.00150 31 3 C 1S 1.99185 32 2S 0.70806 33 2PX 0.76186 34 2PY 0.73644 35 2PZ 0.57627 36 3S 0.50094 37 3PX 0.19891 38 3PY 0.19601 39 3PZ 0.43861 40 4XX 0.01145 41 4YY 0.00174 42 4ZZ -0.02430 43 4XY 0.01212 44 4XZ 0.00334 45 4YZ 0.00529 46 4 C 1S 1.99185 47 2S 0.70806 48 2PX 0.76188 49 2PY 0.73641 50 2PZ 0.57628 51 3S 0.50095 52 3PX 0.19885 53 3PY 0.19607 54 3PZ 0.43860 55 4XX 0.01144 56 4YY 0.00174 57 4ZZ -0.02430 58 4XY 0.01212 59 4XZ 0.00335 60 4YZ 0.00528 61 5 C 1S 1.99188 62 2S 0.70817 63 2PX 0.74981 64 2PY 0.73958 65 2PZ 0.56408 66 3S 0.52569 67 3PX 0.17243 68 3PY 0.22710 69 3PZ 0.42325 70 4XX 0.00095 71 4YY 0.01423 72 4ZZ -0.02445 73 4XY 0.00953 74 4XZ 0.00712 75 4YZ 0.00150 76 6 C 1S 1.99214 77 2S 0.67940 78 2PX 0.70758 79 2PY 0.69122 80 2PZ 0.71064 81 3S 0.59445 82 3PX 0.30493 83 3PY 0.26192 84 3PZ 0.33769 85 4XX -0.00157 86 4YY -0.00215 87 4ZZ 0.00459 88 4XY 0.00828 89 4XZ 0.01057 90 4YZ 0.00680 91 7 H 1S 0.52573 92 2S 0.32794 93 8 H 1S 0.53325 94 2S 0.34452 95 9 H 1S 0.53322 96 2S 0.34456 97 10 H 1S 0.52570 98 2S 0.32795 99 11 H 1S 0.53385 100 2S 0.34527 101 12 H 1S 0.53386 102 2S 0.34525 103 13 H 1S 0.52569 104 2S 0.32785 105 14 H 1S 0.52568 106 2S 0.32782 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.056983 0.372942 -0.022865 -0.032915 -0.028215 0.338841 2 C 0.372942 4.898975 0.676763 -0.030302 -0.030848 -0.028210 3 C -0.022865 0.676763 4.828385 0.418282 -0.030299 -0.032913 4 C -0.032915 -0.030302 0.418282 4.828367 0.676766 -0.022863 5 C -0.028215 -0.030848 -0.030299 0.676766 4.898981 0.372936 6 C 0.338841 -0.028210 -0.032913 -0.022863 0.372936 5.056985 7 H 0.366134 -0.034271 -0.001581 0.001445 0.001860 -0.032438 8 H -0.056664 0.360686 -0.036468 0.005688 0.000072 0.004692 9 H 0.004692 0.000072 0.005686 -0.036462 0.360681 -0.056668 10 H -0.032447 0.001861 0.001447 -0.001600 -0.034290 0.366156 11 H -0.000127 0.006531 -0.049929 0.362343 -0.050655 0.006552 12 H 0.006553 -0.050658 0.362348 -0.049926 0.006531 -0.000127 13 H -0.032501 0.001804 0.001483 -0.001731 -0.034446 0.366037 14 H 0.366065 -0.034468 -0.001749 0.001486 0.001804 -0.032507 7 8 9 10 11 12 1 C 0.366134 -0.056664 0.004692 -0.032447 -0.000127 0.006553 2 C -0.034271 0.360686 0.000072 0.001861 0.006531 -0.050658 3 C -0.001581 -0.036468 0.005686 0.001447 -0.049929 0.362348 4 C 0.001445 0.005688 -0.036462 -0.001600 0.362343 -0.049926 5 C 0.001860 0.000072 0.360681 -0.034290 -0.050655 0.006531 6 C -0.032438 0.004692 -0.056668 0.366156 0.006552 -0.000127 7 H 0.601831 -0.000832 -0.000147 0.004789 0.000013 -0.000172 8 H -0.000832 0.609807 0.000009 -0.000147 -0.000159 -0.008051 9 H -0.000147 0.000009 0.609815 -0.000826 -0.008048 -0.000159 10 H 0.004789 -0.000147 -0.000826 0.601840 -0.000172 0.000013 11 H 0.000013 -0.000159 -0.008048 -0.000172 0.619387 -0.006465 12 H -0.000172 -0.008051 -0.000159 0.000013 -0.006465 0.619380 13 H -0.013119 -0.000147 -0.000722 -0.039841 -0.000173 0.000013 14 H -0.039845 -0.000715 -0.000147 -0.013128 0.000013 -0.000173 13 14 1 C -0.032501 0.366065 2 C 0.001804 -0.034468 3 C 0.001483 -0.001749 4 C -0.001731 0.001486 5 C -0.034446 0.001804 6 C 0.366037 -0.032507 7 H -0.013119 -0.039845 8 H -0.000147 -0.000715 9 H -0.000722 -0.000147 10 H -0.039841 -0.013128 11 H -0.000173 0.000013 12 H 0.000013 -0.000173 13 H 0.602002 0.004871 14 H 0.004871 0.601997 Mulliken charges: 1 1 C -0.306476 2 C -0.110878 3 C -0.118589 4 C -0.118579 5 C -0.110878 6 C -0.306474 7 H 0.146332 8 H 0.122229 9 H 0.122224 10 H 0.146345 11 H 0.120889 12 H 0.120893 13 H 0.146469 14 H 0.146495 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.013649 2 C 0.011351 3 C 0.002303 4 C 0.002310 5 C 0.011345 6 C -0.013659 Electronic spatial extent (au): = 516.7391 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5305 Y= -0.0004 Z= 0.0001 Tot= 0.5305 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.1425 YY= -34.7919 ZZ= -38.4764 XY= 0.0000 XZ= -0.0005 YZ= 0.0067 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6611 YY= 1.0117 ZZ= -2.6728 XY= 0.0000 XZ= -0.0005 YZ= 0.0067 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.9031 YYY= -0.0021 ZZZ= 0.0019 XYY= 0.3498 XXY= 0.0018 XXZ= 0.0009 XZZ= 3.8356 YZZ= -0.0020 YYZ= -0.0044 XYZ= -0.0027 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -319.5782 YYYY= -304.8968 ZZZZ= -53.5367 XXXY= -0.0028 XXXZ= -0.0077 YYYX= 0.0073 YYYZ= 0.0630 ZZZX= 0.0019 ZZZY= -0.0333 XXYY= -106.9544 XXZZ= -64.0698 YYZZ= -66.4491 XXYZ= 0.0587 YYXZ= -0.0005 ZZXY= -0.0017 N-N= 2.177431040254D+02 E-N=-9.752847969974D+02 KE= 2.310806404489D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.187256 15.881919 2 O -10.187064 15.888888 3 O -10.180218 15.879616 4 O -10.180210 15.879110 5 O -10.176708 15.877916 6 O -10.176379 15.886029 7 O -0.828395 1.428250 8 O -0.737022 1.476037 9 O -0.736105 1.565118 10 O -0.613451 1.443480 11 O -0.585549 1.398844 12 O -0.498555 0.936151 13 O -0.466476 1.320074 14 O -0.451889 0.876314 15 O -0.421371 1.387096 16 O -0.407326 1.220921 17 O -0.381501 1.213660 18 O -0.360587 1.026073 19 O -0.327382 1.385111 20 O -0.315459 1.357768 21 O -0.302545 1.012715 22 O -0.199679 1.199232 23 V -0.016657 1.254226 24 V 0.088179 0.899928 25 V 0.107394 1.479947 26 V 0.125532 0.915048 27 V 0.128191 0.890564 28 V 0.146026 0.986232 29 V 0.169521 1.300681 30 V 0.171720 1.308538 31 V 0.196201 1.184581 32 V 0.229869 1.069042 33 V 0.238369 1.429012 34 V 0.253834 1.395387 35 V 0.274571 1.697305 36 V 0.347568 1.441531 37 V 0.457770 2.140360 38 V 0.486465 1.512915 39 V 0.521409 1.898174 40 V 0.540611 1.794436 41 V 0.541396 1.939531 42 V 0.583708 2.165020 43 V 0.593525 2.013642 44 V 0.614898 2.086141 45 V 0.636747 2.067735 46 V 0.637442 1.880813 47 V 0.644286 2.386812 48 V 0.667704 2.177041 49 V 0.688184 2.490535 50 V 0.703936 1.996589 51 V 0.709816 2.288544 52 V 0.770116 2.538242 53 V 0.839277 2.520627 54 V 0.851944 2.694509 55 V 0.858494 2.683020 56 V 0.876905 2.665145 57 V 0.878692 2.621874 58 V 0.914151 2.502592 59 V 0.919157 2.515935 60 V 0.937064 2.532750 61 V 0.939925 1.935848 62 V 0.945406 2.676577 63 V 0.972627 2.594099 64 V 1.063617 2.233585 65 V 1.126933 2.235701 66 V 1.188516 2.324634 67 V 1.208706 2.238894 68 V 1.271134 2.393001 69 V 1.335398 2.381596 70 V 1.466718 2.615409 71 V 1.482031 2.517972 72 V 1.506994 2.648638 73 V 1.515740 2.703477 74 V 1.697871 2.900473 75 V 1.714786 3.056055 76 V 1.834627 2.950701 77 V 1.842824 3.107149 78 V 1.892789 3.090257 79 V 1.896956 3.233411 80 V 1.908181 3.324261 81 V 1.998658 3.212074 82 V 2.009971 3.496898 83 V 2.021862 3.519399 84 V 2.123942 3.600820 85 V 2.162075 3.394889 86 V 2.196097 3.486458 87 V 2.219512 3.582647 88 V 2.232052 3.423491 89 V 2.335992 3.578925 90 V 2.355737 3.693139 91 V 2.430963 3.806041 92 V 2.490535 3.871936 93 V 2.554350 4.228316 94 V 2.596674 3.862496 95 V 2.643369 4.218744 96 V 2.667528 4.658519 97 V 2.695940 4.173248 98 V 2.732169 4.444583 99 V 2.986864 4.851003 100 V 3.232747 5.026467 101 V 4.083947 10.157284 102 V 4.166643 10.205022 103 V 4.175045 10.206836 104 V 4.347446 10.161185 105 V 4.404114 10.283174 106 V 4.676519 10.527779 Total kinetic energy from orbitals= 2.310806404489D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010526488 0.005856923 -0.000148461 2 6 -0.004563998 0.004945170 0.000092157 3 6 0.001298379 0.002611462 0.000016196 4 6 0.001237283 -0.002609750 -0.000022202 5 6 -0.004535627 -0.005025742 -0.000085672 6 6 0.010550042 -0.005837659 0.000109632 7 1 -0.002749804 0.000052947 -0.006792180 8 1 -0.003622810 0.000270270 -0.000015913 9 1 -0.003638347 -0.000216359 -0.000008177 10 1 -0.002757037 -0.000048656 0.006833724 11 1 0.001844884 -0.003029261 0.000015335 12 1 0.001809442 0.003032968 0.000003704 13 1 -0.002706300 -0.000121365 -0.006776724 14 1 -0.002692597 0.000119053 0.006778581 ------------------------------------------------------------------- Cartesian Forces: Max 0.010550042 RMS 0.003977670 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011004610 RMS 0.002914069 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 --- 0.00445 0.01279 0.01468 0.01679 0.02034 Eigenvalues --- 0.02042 0.02381 0.03479 0.03528 0.05372 Eigenvalues --- 0.05660 0.09919 0.09927 0.10065 0.12544 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.21971 Eigenvalues --- 0.21995 0.22000 0.27833 0.31391 0.32191 Eigenvalues --- 0.32519 0.32520 0.32522 0.32530 0.34949 Eigenvalues --- 0.34960 0.35066 0.35071 0.35951 0.54230 Eigenvalues --- 0.55979 RFO step: Lambda=-2.49454819D-03 EMin= 4.45195182D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02005186 RMS(Int)= 0.00019077 Iteration 2 RMS(Cart)= 0.00018349 RMS(Int)= 0.00003001 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83343 0.00674 0.00000 0.02057 0.02057 2.85400 R2 2.91582 0.01100 0.00000 0.03850 0.03850 2.95431 R3 2.09885 -0.00677 0.00000 -0.02066 -0.02066 2.07819 R4 2.09904 -0.00674 0.00000 -0.02058 -0.02058 2.07846 R5 2.53447 -0.00253 0.00000 -0.00441 -0.00440 2.53007 R6 2.05741 0.00022 0.00000 0.00061 0.00061 2.05802 R7 2.76265 0.00588 0.00000 0.01600 0.01600 2.77865 R8 2.05559 -0.00024 0.00000 -0.00069 -0.00069 2.05491 R9 2.53444 -0.00252 0.00000 -0.00439 -0.00438 2.53006 R10 2.05568 -0.00027 0.00000 -0.00077 -0.00077 2.05491 R11 2.83340 0.00675 0.00000 0.02060 0.02060 2.85400 R12 2.05757 0.00016 0.00000 0.00045 0.00045 2.05802 R13 2.09899 -0.00681 0.00000 -0.02079 -0.02079 2.07820 R14 2.09904 -0.00675 0.00000 -0.02059 -0.02059 2.07844 A1 2.01885 -0.00094 0.00000 -0.00195 -0.00196 2.01689 A2 1.89306 -0.00055 0.00000 -0.00534 -0.00538 1.88769 A3 1.89225 -0.00054 0.00000 -0.00520 -0.00523 1.88702 A4 1.90464 0.00181 0.00000 0.01615 0.01615 1.92079 A5 1.90469 0.00182 0.00000 0.01649 0.01648 1.92117 A6 1.84222 -0.00172 0.00000 -0.02256 -0.02270 1.81952 A7 2.15308 -0.00109 0.00000 -0.00613 -0.00613 2.14695 A8 2.00339 0.00427 0.00000 0.02602 0.02602 2.02942 A9 2.12671 -0.00319 0.00000 -0.01989 -0.01989 2.10682 A10 2.11123 0.00203 0.00000 0.00808 0.00809 2.11931 A11 2.13155 -0.00464 0.00000 -0.02633 -0.02633 2.10522 A12 2.04041 0.00261 0.00000 0.01825 0.01824 2.05866 A13 2.11126 0.00202 0.00000 0.00804 0.00805 2.11931 A14 2.04029 0.00262 0.00000 0.01835 0.01835 2.05864 A15 2.13163 -0.00464 0.00000 -0.02639 -0.02639 2.10524 A16 2.15310 -0.00109 0.00000 -0.00615 -0.00615 2.14695 A17 2.12682 -0.00320 0.00000 -0.01998 -0.01998 2.10684 A18 2.00326 0.00429 0.00000 0.02613 0.02613 2.02939 A19 2.01881 -0.00093 0.00000 -0.00191 -0.00191 2.01690 A20 1.90451 0.00181 0.00000 0.01618 0.01618 1.92069 A21 1.90477 0.00183 0.00000 0.01649 0.01648 1.92125 A22 1.89288 -0.00055 0.00000 -0.00528 -0.00532 1.88756 A23 1.89249 -0.00055 0.00000 -0.00530 -0.00533 1.88715 A24 1.84226 -0.00172 0.00000 -0.02260 -0.02274 1.81952 D1 -0.00727 -0.00002 0.00000 -0.00160 -0.00160 -0.00887 D2 3.13515 0.00000 0.00000 -0.00065 -0.00064 3.13451 D3 -2.15301 -0.00130 0.00000 -0.01727 -0.01723 -2.17024 D4 0.98940 -0.00128 0.00000 -0.01632 -0.01626 0.97314 D5 2.13790 0.00129 0.00000 0.01462 0.01457 2.15247 D6 -1.00287 0.00130 0.00000 0.01557 0.01554 -0.98733 D7 0.00931 0.00003 0.00000 0.00264 0.00265 0.01196 D8 2.14856 0.00006 0.00000 0.00711 0.00710 2.15566 D9 -2.12963 -0.00002 0.00000 -0.00203 -0.00202 -2.13165 D10 2.14893 0.00006 0.00000 0.00698 0.00697 2.15590 D11 -1.99501 0.00009 0.00000 0.01144 0.01142 -1.98359 D12 0.00999 0.00001 0.00000 0.00230 0.00230 0.01229 D13 -2.12928 -0.00002 0.00000 -0.00213 -0.00212 -2.13140 D14 0.00996 0.00001 0.00000 0.00233 0.00233 0.01230 D15 2.01496 -0.00007 0.00000 -0.00681 -0.00679 2.00818 D16 0.00110 0.00000 0.00000 -0.00019 -0.00019 0.00091 D17 -3.14060 0.00001 0.00000 0.00048 0.00047 -3.14012 D18 -3.14138 -0.00001 0.00000 -0.00118 -0.00117 3.14064 D19 0.00012 0.00000 0.00000 -0.00052 -0.00051 -0.00039 D20 0.00293 0.00002 0.00000 0.00093 0.00094 0.00386 D21 -3.13893 0.00000 0.00000 0.00030 0.00031 -3.13862 D22 -3.13857 0.00001 0.00000 0.00029 0.00030 -3.13827 D23 0.00276 0.00000 0.00000 -0.00033 -0.00033 0.00242 D24 -0.00003 0.00001 0.00000 0.00039 0.00040 0.00036 D25 3.14078 -0.00001 0.00000 -0.00072 -0.00071 3.14008 D26 -3.14134 0.00002 0.00000 0.00104 0.00103 -3.14031 D27 -0.00053 0.00001 0.00000 -0.00008 -0.00007 -0.00059 D28 -0.00620 -0.00003 0.00000 -0.00216 -0.00216 -0.00835 D29 -2.15160 -0.00131 0.00000 -0.01795 -0.01790 -2.16950 D30 2.13924 0.00128 0.00000 0.01402 0.01397 2.15321 D31 3.13612 -0.00001 0.00000 -0.00109 -0.00108 3.13504 D32 0.99072 -0.00129 0.00000 -0.01688 -0.01683 0.97389 D33 -1.00162 0.00130 0.00000 0.01508 0.01505 -0.98658 Item Value Threshold Converged? Maximum Force 0.011005 0.000450 NO RMS Force 0.002914 0.000300 NO Maximum Displacement 0.062483 0.001800 NO RMS Displacement 0.020023 0.001200 NO Predicted change in Energy=-1.262923D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.226056 0.782220 -0.003655 2 6 0 -0.136684 1.433242 0.001696 3 6 0 -1.278813 0.734616 0.001908 4 6 0 -1.278152 -0.735779 -0.001999 5 6 0 -0.135398 -1.433367 -0.001507 6 6 0 1.226756 -0.781117 0.003486 7 1 0 1.791383 1.163503 0.859150 8 1 0 -0.150778 2.522205 0.003722 9 1 0 -0.148485 -2.522344 -0.003010 10 1 0 1.792010 -1.161797 -0.859641 11 1 0 -2.238483 -1.245896 -0.004467 12 1 0 -2.239592 1.243886 0.004477 13 1 0 1.781726 -1.154498 0.876584 14 1 0 1.780269 1.156008 -0.877068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510271 0.000000 3 C 2.505328 1.338857 0.000000 4 C 2.928375 2.451043 1.470400 0.000000 5 C 2.600460 2.866611 2.451032 1.338848 0.000000 6 C 1.563354 2.600454 2.928366 2.505324 1.510272 7 H 1.099728 2.127305 3.216350 3.710915 3.346185 8 H 2.218845 1.089056 2.113750 3.447530 3.955606 9 H 3.579038 3.955607 3.447529 2.113756 1.089057 10 H 2.198231 3.346041 3.710607 3.216043 2.127216 11 H 4.014510 3.405199 2.200781 1.087411 2.111425 12 H 3.496272 2.111418 1.087409 2.200791 3.405195 13 H 2.198742 3.337982 3.701447 3.210932 2.127011 14 H 1.099873 2.126921 3.210631 3.701154 3.337852 6 7 8 9 10 6 C 0.000000 7 H 2.198298 0.000000 8 H 3.579042 2.519884 0.000000 9 H 2.218829 4.253455 5.044555 0.000000 10 H 1.099735 2.891585 4.253433 2.520006 0.000000 11 H 3.496278 4.773977 4.307803 2.448961 4.121076 12 H 4.014500 4.121369 2.448927 4.307816 4.773660 13 H 1.099866 2.318087 4.244362 2.523966 1.736270 14 H 2.198683 1.736270 2.524129 4.244332 2.317901 11 12 13 14 11 H 0.000000 12 H 2.489799 0.000000 13 H 4.116635 4.762752 0.000000 14 H 4.762452 4.116324 2.900644 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.223970 -0.781550 0.003764 2 6 0 -0.138413 -1.433319 -0.001407 3 6 0 -1.280925 -0.735320 -0.001729 4 6 0 -1.281069 0.735076 0.001871 5 6 0 -0.138699 1.433291 0.001196 6 6 0 1.223813 0.781787 -0.003704 7 1 0 1.789478 -1.162703 -0.858980 8 1 0 -0.151910 -2.522291 -0.003205 9 1 0 -0.152383 2.522261 0.002472 10 1 0 1.788886 1.162957 0.859325 11 1 0 -2.241680 1.244668 0.004262 12 1 0 -2.241424 -1.245117 -0.004160 13 1 0 1.778550 1.155289 -0.876898 14 1 0 1.778416 -1.154851 0.877238 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9868690 4.9660430 2.5649703 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 216.9984216464 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.02D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\exercise 2\cyclohexane opt freq min B.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000023 -0.000009 -0.000276 Ang= 0.03 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066706. 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) = -233.415833027 A.U. after 11 cycles NFock= 11 Conv=0.32D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000811206 -0.000336102 -0.000026800 2 6 0.000598146 -0.000255581 0.000028187 3 6 -0.000883166 -0.002137417 -0.000035490 4 6 -0.000895118 0.002143407 0.000041227 5 6 0.000607568 0.000249838 -0.000019395 6 6 0.000812057 0.000338716 0.000010499 7 1 -0.000016758 -0.000811514 0.000207749 8 1 -0.000572257 -0.000276879 0.000014462 9 1 -0.000574802 0.000276705 -0.000026332 10 1 -0.000012933 0.000809769 -0.000201762 11 1 0.000135590 -0.000495663 -0.000006659 12 1 0.000133200 0.000494167 0.000008189 13 1 -0.000074089 0.000821925 0.000235519 14 1 -0.000068643 -0.000821373 -0.000229395 ------------------------------------------------------------------- Cartesian Forces: Max 0.002143407 RMS 0.000642799 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002236740 RMS 0.000502378 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= -1.18D-03 DEPred=-1.26D-03 R= 9.36D-01 TightC=F SS= 1.41D+00 RLast= 1.15D-01 DXNew= 5.0454D-01 3.4631D-01 Trust test= 9.36D-01 RLast= 1.15D-01 DXMaxT set to 3.46D-01 ITU= 1 0 Use linear search instead of GDIIS. DSYEVD-2 returned Info= 73 IAlg= 4 N= 36 NDim= 36 NE2= 22326276 trying DSYEV. Eigenvalues --- 0.00444 0.01282 0.01448 0.01654 0.02016 Eigenvalues --- 0.02033 0.02364 0.03431 0.03487 0.05293 Eigenvalues --- 0.05670 0.09993 0.10118 0.10655 0.12560 Eigenvalues --- 0.14600 0.16000 0.16000 0.16001 0.21923 Eigenvalues --- 0.22000 0.22151 0.29360 0.30959 0.31404 Eigenvalues --- 0.32519 0.32521 0.32527 0.32577 0.34952 Eigenvalues --- 0.34968 0.35067 0.35074 0.37549 0.54289 Eigenvalues --- 0.56207 RFO step: Lambda=-8.13082575D-05 EMin= 4.43817350D-03 Quartic linear search produced a step of -0.04639. Iteration 1 RMS(Cart)= 0.00430183 RMS(Int)= 0.00000933 Iteration 2 RMS(Cart)= 0.00000912 RMS(Int)= 0.00000375 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000375 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85400 0.00054 -0.00095 0.00328 0.00233 2.85633 R2 2.95431 -0.00224 -0.00179 -0.00431 -0.00610 2.94821 R3 2.07819 -0.00013 0.00096 -0.00200 -0.00104 2.07714 R4 2.07846 -0.00013 0.00095 -0.00201 -0.00106 2.07740 R5 2.53007 0.00050 0.00020 0.00044 0.00065 2.53072 R6 2.05802 -0.00027 -0.00003 -0.00069 -0.00071 2.05730 R7 2.77865 -0.00191 -0.00074 -0.00384 -0.00458 2.77407 R8 2.05491 0.00011 0.00003 0.00026 0.00029 2.05519 R9 2.53006 0.00051 0.00020 0.00046 0.00066 2.53072 R10 2.05491 0.00011 0.00004 0.00025 0.00028 2.05519 R11 2.85400 0.00054 -0.00096 0.00328 0.00233 2.85633 R12 2.05802 -0.00027 -0.00002 -0.00070 -0.00072 2.05730 R13 2.07820 -0.00013 0.00096 -0.00202 -0.00105 2.07714 R14 2.07844 -0.00013 0.00096 -0.00200 -0.00105 2.07740 A1 2.01689 -0.00024 0.00009 -0.00131 -0.00122 2.01567 A2 1.88769 0.00048 0.00025 0.00331 0.00355 1.89124 A3 1.88702 0.00047 0.00024 0.00316 0.00340 1.89042 A4 1.92079 -0.00050 -0.00075 -0.00399 -0.00474 1.91604 A5 1.92117 -0.00049 -0.00076 -0.00381 -0.00457 1.91659 A6 1.81952 0.00037 0.00105 0.00333 0.00437 1.82389 A7 2.14695 0.00061 0.00028 0.00241 0.00269 2.14964 A8 2.02942 0.00029 -0.00121 0.00414 0.00293 2.03235 A9 2.10682 -0.00090 0.00092 -0.00655 -0.00562 2.10120 A10 2.11931 -0.00038 -0.00038 -0.00111 -0.00149 2.11782 A11 2.10522 -0.00033 0.00122 -0.00426 -0.00304 2.10218 A12 2.05866 0.00070 -0.00085 0.00537 0.00453 2.06318 A13 2.11931 -0.00037 -0.00037 -0.00111 -0.00149 2.11782 A14 2.05864 0.00070 -0.00085 0.00539 0.00454 2.06318 A15 2.10524 -0.00033 0.00122 -0.00428 -0.00305 2.10219 A16 2.14695 0.00061 0.00029 0.00240 0.00269 2.14964 A17 2.10684 -0.00090 0.00093 -0.00657 -0.00564 2.10120 A18 2.02939 0.00029 -0.00121 0.00416 0.00295 2.03234 A19 2.01690 -0.00024 0.00009 -0.00131 -0.00122 2.01568 A20 1.92069 -0.00050 -0.00075 -0.00395 -0.00470 1.91599 A21 1.92125 -0.00049 -0.00076 -0.00385 -0.00461 1.91664 A22 1.88756 0.00048 0.00025 0.00339 0.00363 1.89119 A23 1.88715 0.00047 0.00025 0.00307 0.00331 1.89046 A24 1.81952 0.00037 0.00106 0.00332 0.00437 1.82389 D1 -0.00887 -0.00002 0.00007 -0.00251 -0.00244 -0.01131 D2 3.13451 -0.00001 0.00003 -0.00185 -0.00182 3.13269 D3 -2.17024 0.00044 0.00080 0.00107 0.00187 -2.16837 D4 0.97314 0.00044 0.00075 0.00173 0.00249 0.97563 D5 2.15247 -0.00046 -0.00068 -0.00596 -0.00664 2.14583 D6 -0.98733 -0.00045 -0.00072 -0.00530 -0.00602 -0.99336 D7 0.01196 0.00001 -0.00012 0.00356 0.00344 0.01540 D8 2.15566 0.00008 -0.00033 0.00394 0.00360 2.15926 D9 -2.13165 -0.00004 0.00009 0.00353 0.00362 -2.12802 D10 2.15590 0.00007 -0.00032 0.00379 0.00346 2.15936 D11 -1.98359 0.00013 -0.00053 0.00416 0.00363 -1.97996 D12 0.01229 0.00002 -0.00011 0.00376 0.00365 0.01594 D13 -2.13140 -0.00005 0.00010 0.00338 0.00348 -2.12792 D14 0.01230 0.00002 -0.00011 0.00375 0.00365 0.01594 D15 2.00818 -0.00010 0.00031 0.00335 0.00367 2.01184 D16 0.00091 0.00000 0.00001 0.00022 0.00023 0.00114 D17 -3.14012 0.00000 -0.00002 0.00043 0.00041 -3.13971 D18 3.14064 0.00000 0.00005 -0.00045 -0.00040 3.14024 D19 -0.00039 0.00000 0.00002 -0.00025 -0.00023 -0.00062 D20 0.00386 0.00000 -0.00004 0.00091 0.00087 0.00473 D21 -3.13862 0.00000 -0.00001 0.00089 0.00088 -3.13775 D22 -3.13827 0.00000 -0.00001 0.00070 0.00069 -3.13758 D23 0.00242 0.00001 0.00002 0.00069 0.00070 0.00313 D24 0.00036 0.00001 -0.00002 0.00052 0.00050 0.00087 D25 3.14008 0.00001 0.00003 -0.00012 -0.00009 3.13999 D26 -3.14031 0.00000 -0.00005 0.00053 0.00049 -3.13982 D27 -0.00059 0.00000 0.00000 -0.00011 -0.00010 -0.00070 D28 -0.00835 -0.00002 0.00010 -0.00279 -0.00269 -0.01105 D29 -2.16950 0.00043 0.00083 0.00066 0.00149 -2.16801 D30 2.15321 -0.00046 -0.00065 -0.00636 -0.00702 2.14620 D31 3.13504 -0.00002 0.00005 -0.00217 -0.00212 3.13292 D32 0.97389 0.00043 0.00078 0.00128 0.00207 0.97596 D33 -0.98658 -0.00046 -0.00070 -0.00573 -0.00644 -0.99302 Item Value Threshold Converged? Maximum Force 0.002237 0.000450 NO RMS Force 0.000502 0.000300 NO Maximum Displacement 0.014247 0.001800 NO RMS Displacement 0.004302 0.001200 NO Predicted change in Energy=-4.348105D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.227663 0.780604 -0.004516 2 6 0 -0.136968 1.430508 0.002457 3 6 0 -1.280428 0.733404 0.002653 4 6 0 -1.279769 -0.734562 -0.002591 5 6 0 -0.135680 -1.430634 -0.002356 6 6 0 1.228365 -0.779498 0.004313 7 1 0 1.795168 1.157740 0.857976 8 1 0 -0.155559 2.519024 0.005117 9 1 0 -0.153283 -2.519165 -0.004784 10 1 0 1.795942 -1.156073 -0.858379 11 1 0 -2.237904 -1.249102 -0.005863 12 1 0 -2.239025 1.247085 0.006051 13 1 0 1.782299 -1.146958 0.879877 14 1 0 1.780996 1.148510 -0.880279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511503 0.000000 3 C 2.508545 1.339200 0.000000 4 C 2.929666 2.448173 1.467975 0.000000 5 C 2.597746 2.861147 2.448169 1.339199 0.000000 6 C 1.560126 2.597742 2.929661 2.508545 1.511503 7 H 1.099176 2.130602 3.220393 3.711687 3.341860 8 H 2.221599 1.088678 2.110398 3.442344 3.949716 9 H 3.577077 3.949713 3.442341 2.110398 1.088675 10 H 2.191515 3.341793 3.711543 3.220254 2.130569 11 H 4.016200 3.405043 2.201627 1.087560 2.110050 12 H 3.497948 2.110048 1.087561 2.201630 3.405042 13 H 2.192092 3.331184 3.699403 3.213267 2.130130 14 H 1.099314 2.130101 3.213129 3.699267 3.331124 6 7 8 9 10 6 C 0.000000 7 H 2.191551 0.000000 8 H 3.577079 2.527014 0.000000 9 H 2.221593 4.249758 5.038199 0.000000 10 H 1.099177 2.880903 4.249743 2.527078 0.000000 11 H 3.497950 4.775435 4.305236 2.441046 4.123997 12 H 4.016196 4.124133 2.441037 4.305238 4.775287 13 H 1.099310 2.304838 4.237916 2.532204 1.738334 14 H 2.192058 1.738337 2.532287 4.237897 2.304736 11 12 13 14 11 H 0.000000 12 H 2.496216 0.000000 13 H 4.117889 4.760889 0.000000 14 H 4.760746 4.117750 2.892633 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.225596 -0.780003 0.004823 2 6 0 -0.138717 -1.430578 -0.001742 3 6 0 -1.282518 -0.734032 -0.002219 4 6 0 -1.282576 0.733937 0.002288 5 6 0 -0.138828 1.430568 0.001633 6 6 0 1.225535 0.780094 -0.004792 7 1 0 1.793234 -1.157295 -0.857514 8 1 0 -0.156777 -2.519104 -0.003853 9 1 0 -0.156962 2.519090 0.003515 10 1 0 1.792980 1.157380 0.857677 11 1 0 -2.240963 1.248010 0.005359 12 1 0 -2.240864 -1.248183 -0.005299 13 1 0 1.779237 1.147385 -0.880573 14 1 0 1.779162 -1.147199 0.880736 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0047292 4.9546789 2.5668402 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.0652293255 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.02D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\exercise 2\cyclohexane opt freq min B.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000068 -0.000005 0.000030 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=17066706. 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) = -233.415878931 A.U. after 8 cycles NFock= 8 Conv=0.78D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000237367 0.000278803 -0.000014322 2 6 0.000744473 0.000107905 0.000025765 3 6 -0.000389358 -0.000821055 -0.000029838 4 6 -0.000389660 0.000822104 0.000032988 5 6 0.000745774 -0.000105771 -0.000026189 6 6 -0.000237613 -0.000278911 0.000009702 7 1 -0.000037927 0.000032890 0.000153232 8 1 -0.000090463 0.000017081 0.000021870 9 1 -0.000091028 -0.000018945 -0.000026539 10 1 -0.000036506 -0.000034821 -0.000151192 11 1 0.000105345 -0.000182035 -0.000007853 12 1 0.000105709 0.000181346 0.000008951 13 1 -0.000095941 -0.000027318 0.000219539 14 1 -0.000095437 0.000028728 -0.000216114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000822104 RMS 0.000281643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000403328 RMS 0.000126459 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= -4.59D-05 DEPred=-4.35D-05 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 2.72D-02 DXNew= 5.8243D-01 8.1488D-02 Trust test= 1.06D+00 RLast= 2.72D-02 DXMaxT set to 3.46D-01 ITU= 1 1 0 Eigenvalues --- 0.00432 0.01282 0.01445 0.01649 0.02010 Eigenvalues --- 0.02035 0.02361 0.03447 0.03502 0.05319 Eigenvalues --- 0.05478 0.09957 0.10093 0.10789 0.12545 Eigenvalues --- 0.13212 0.16000 0.16000 0.16088 0.21931 Eigenvalues --- 0.22000 0.22307 0.29867 0.31399 0.32351 Eigenvalues --- 0.32519 0.32521 0.32527 0.34415 0.34954 Eigenvalues --- 0.35046 0.35069 0.35249 0.36400 0.54277 Eigenvalues --- 0.55813 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.35993307D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.05907 -0.05907 Iteration 1 RMS(Cart)= 0.00255757 RMS(Int)= 0.00000392 Iteration 2 RMS(Cart)= 0.00000437 RMS(Int)= 0.00000093 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000093 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85633 -0.00038 0.00014 -0.00109 -0.00096 2.85537 R2 2.94821 0.00023 -0.00036 0.00095 0.00059 2.94880 R3 2.07714 0.00011 -0.00006 0.00025 0.00019 2.07733 R4 2.07740 0.00013 -0.00006 0.00032 0.00026 2.07766 R5 2.53072 0.00037 0.00004 0.00066 0.00070 2.53142 R6 2.05730 0.00002 -0.00004 0.00004 0.00000 2.05731 R7 2.77407 -0.00040 -0.00027 -0.00122 -0.00149 2.77259 R8 2.05519 -0.00001 0.00002 -0.00002 0.00000 2.05519 R9 2.53072 0.00037 0.00004 0.00066 0.00070 2.53142 R10 2.05519 -0.00001 0.00002 -0.00002 0.00000 2.05519 R11 2.85633 -0.00038 0.00014 -0.00109 -0.00096 2.85537 R12 2.05730 0.00002 -0.00004 0.00005 0.00001 2.05731 R13 2.07714 0.00011 -0.00006 0.00025 0.00019 2.07733 R14 2.07740 0.00014 -0.00006 0.00033 0.00027 2.07766 A1 2.01567 0.00001 -0.00007 -0.00011 -0.00018 2.01549 A2 1.89124 -0.00006 0.00021 -0.00064 -0.00043 1.89081 A3 1.89042 -0.00006 0.00020 -0.00091 -0.00071 1.88972 A4 1.91604 0.00001 -0.00028 0.00000 -0.00028 1.91576 A5 1.91659 0.00002 -0.00027 0.00024 -0.00003 1.91656 A6 1.82389 0.00008 0.00026 0.00158 0.00184 1.82573 A7 2.14964 -0.00001 0.00016 0.00006 0.00022 2.14986 A8 2.03235 0.00010 0.00017 0.00077 0.00095 2.03329 A9 2.10120 -0.00009 -0.00033 -0.00084 -0.00117 2.10003 A10 2.11782 0.00000 -0.00009 0.00001 -0.00008 2.11775 A11 2.10218 -0.00021 -0.00018 -0.00161 -0.00179 2.10039 A12 2.06318 0.00022 0.00027 0.00160 0.00187 2.06505 A13 2.11782 0.00000 -0.00009 0.00002 -0.00007 2.11775 A14 2.06318 0.00022 0.00027 0.00160 0.00187 2.06505 A15 2.10219 -0.00022 -0.00018 -0.00162 -0.00180 2.10039 A16 2.14964 -0.00001 0.00016 0.00006 0.00022 2.14986 A17 2.10120 -0.00009 -0.00033 -0.00084 -0.00117 2.10003 A18 2.03234 0.00010 0.00017 0.00078 0.00095 2.03329 A19 2.01568 0.00001 -0.00007 -0.00011 -0.00019 2.01549 A20 1.91599 0.00001 -0.00028 0.00003 -0.00025 1.91575 A21 1.91664 0.00002 -0.00027 0.00021 -0.00006 1.91658 A22 1.89119 -0.00006 0.00021 -0.00061 -0.00040 1.89079 A23 1.89046 -0.00006 0.00020 -0.00093 -0.00074 1.88973 A24 1.82389 0.00008 0.00026 0.00158 0.00184 1.82573 D1 -0.01131 -0.00002 -0.00014 -0.00376 -0.00391 -0.01522 D2 3.13269 -0.00002 -0.00011 -0.00293 -0.00304 3.12965 D3 -2.16837 0.00001 0.00011 -0.00318 -0.00307 -2.17144 D4 0.97563 0.00001 0.00015 -0.00234 -0.00219 0.97343 D5 2.14583 -0.00003 -0.00039 -0.00425 -0.00464 2.14119 D6 -0.99336 -0.00003 -0.00036 -0.00341 -0.00377 -0.99713 D7 0.01540 0.00003 0.00020 0.00530 0.00550 0.02089 D8 2.15926 -0.00003 0.00021 0.00442 0.00463 2.16389 D9 -2.12802 0.00008 0.00021 0.00645 0.00667 -2.12136 D10 2.15936 -0.00003 0.00020 0.00436 0.00457 2.16393 D11 -1.97996 -0.00009 0.00021 0.00349 0.00370 -1.97626 D12 0.01594 0.00002 0.00022 0.00552 0.00573 0.02168 D13 -2.12792 0.00008 0.00021 0.00639 0.00660 -2.12132 D14 0.01594 0.00002 0.00022 0.00552 0.00573 0.02168 D15 2.01184 0.00013 0.00022 0.00755 0.00777 2.01961 D16 0.00114 0.00000 0.00001 0.00026 0.00028 0.00142 D17 -3.13971 0.00000 0.00002 0.00064 0.00066 -3.13905 D18 3.14024 0.00000 -0.00002 -0.00060 -0.00063 3.13961 D19 -0.00062 0.00000 -0.00001 -0.00023 -0.00024 -0.00086 D20 0.00473 0.00001 0.00005 0.00162 0.00168 0.00641 D21 -3.13775 0.00001 0.00005 0.00135 0.00141 -3.13634 D22 -3.13758 0.00001 0.00004 0.00126 0.00130 -3.13628 D23 0.00313 0.00001 0.00004 0.00099 0.00103 0.00416 D24 0.00087 0.00000 0.00003 0.00043 0.00046 0.00133 D25 3.13999 0.00000 -0.00001 -0.00046 -0.00046 3.13953 D26 -3.13982 0.00000 0.00003 0.00071 0.00074 -3.13909 D27 -0.00070 0.00000 -0.00001 -0.00018 -0.00019 -0.00089 D28 -0.01105 -0.00002 -0.00016 -0.00393 -0.00409 -0.01513 D29 -2.16801 0.00001 0.00009 -0.00340 -0.00331 -2.17132 D30 2.14620 -0.00003 -0.00041 -0.00447 -0.00489 2.14131 D31 3.13292 -0.00002 -0.00013 -0.00306 -0.00319 3.12973 D32 0.97596 0.00001 0.00012 -0.00253 -0.00241 0.97355 D33 -0.99302 -0.00003 -0.00038 -0.00361 -0.00399 -0.99701 Item Value Threshold Converged? Maximum Force 0.000403 0.000450 YES RMS Force 0.000126 0.000300 YES Maximum Displacement 0.008129 0.001800 NO RMS Displacement 0.002558 0.001200 NO Predicted change in Energy=-3.550034D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.227819 0.780751 -0.005889 2 6 0 -0.136442 1.430223 0.003672 3 6 0 -1.280269 0.733007 0.003828 4 6 0 -1.279609 -0.734163 -0.003681 5 6 0 -0.135153 -1.430347 -0.003640 6 6 0 1.228523 -0.779645 0.005669 7 1 0 1.796987 1.159133 0.855088 8 1 0 -0.156224 2.518716 0.007445 9 1 0 -0.153955 -2.518858 -0.007331 10 1 0 1.797847 -1.157495 -0.855439 11 1 0 -2.236779 -1.250485 -0.008234 12 1 0 -2.237904 1.248466 0.008534 13 1 0 1.779098 -1.145540 0.884179 14 1 0 1.777877 1.147122 -0.884526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510997 0.000000 3 C 2.508561 1.339571 0.000000 4 C 2.929533 2.447744 1.467189 0.000000 5 C 2.597432 2.860580 2.447743 1.339572 0.000000 6 C 1.560439 2.597431 2.929532 2.508562 1.510997 7 H 1.099276 2.129917 3.221138 3.713151 3.343050 8 H 2.221773 1.088679 2.110034 3.441415 3.949135 9 H 3.577250 3.949135 3.441414 2.110035 1.088679 10 H 2.191681 3.343027 3.713104 3.221093 2.129906 11 H 4.016138 3.405547 2.202112 1.087559 2.109314 12 H 3.497170 2.109313 1.087559 2.202111 3.405547 13 H 2.192425 3.328535 3.696442 3.211420 2.129248 14 H 1.099452 2.129239 3.211373 3.696395 3.328512 6 7 8 9 10 6 C 0.000000 7 H 2.191694 0.000000 8 H 3.577249 2.526262 0.000000 9 H 2.221773 4.251771 5.037596 0.000000 10 H 1.099276 2.879699 4.251764 2.526287 0.000000 11 H 3.497171 4.777327 4.305326 2.438633 4.123665 12 H 4.016137 4.123709 2.438632 4.305325 4.777278 13 H 1.099451 2.304926 4.235671 2.533276 1.739760 14 H 2.192411 1.739760 2.533304 4.235664 2.304887 11 12 13 14 11 H 0.000000 12 H 2.499007 0.000000 13 H 4.115178 4.757555 0.000000 14 H 4.757506 4.115134 2.895620 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.225536 -0.780184 0.006526 2 6 0 -0.138427 -1.430289 -0.002312 3 6 0 -1.282573 -0.733597 -0.003045 4 6 0 -1.282585 0.733579 0.003069 5 6 0 -0.138448 1.430287 0.002277 6 6 0 1.225525 0.780201 -0.006517 7 1 0 1.794812 -1.159124 -0.854134 8 1 0 -0.157712 -2.518794 -0.005049 9 1 0 -0.157747 2.518792 0.004935 10 1 0 1.794742 1.159131 0.854188 11 1 0 -2.239991 1.249467 0.007204 12 1 0 -2.239973 -1.249499 -0.007188 13 1 0 1.775867 1.145512 -0.885416 14 1 0 1.775829 -1.145467 0.885469 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0056361 4.9554567 2.5674412 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.0802173074 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.02D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\exercise 2\cyclohexane opt freq min B.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000100 -0.000003 0.000015 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=17066706. 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) = -233.415883954 A.U. after 7 cycles NFock= 7 Conv=0.88D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000138524 0.000137151 -0.000012902 2 6 0.000138025 -0.000000442 0.000038406 3 6 -0.000084274 -0.000141189 -0.000042383 4 6 -0.000083295 0.000140894 0.000043629 5 6 0.000137629 0.000001299 -0.000038385 6 6 -0.000138596 -0.000137629 0.000011373 7 1 0.000063028 0.000028201 -0.000039399 8 1 0.000011017 0.000017471 0.000031937 9 1 0.000010995 -0.000017736 -0.000033541 10 1 0.000063488 -0.000028833 0.000040197 11 1 0.000017923 -0.000022513 -0.000012173 12 1 0.000018162 0.000022490 0.000012354 13 1 -0.000007921 -0.000023690 0.000056020 14 1 -0.000007657 0.000024528 -0.000055133 ------------------------------------------------------------------- Cartesian Forces: Max 0.000141189 RMS 0.000069032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000148222 RMS 0.000034348 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 1 2 3 4 DE= -5.02D-06 DEPred=-3.55D-06 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 2.24D-02 DXNew= 5.8243D-01 6.7059D-02 Trust test= 1.42D+00 RLast= 2.24D-02 DXMaxT set to 3.46D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00197 0.01282 0.01440 0.01648 0.02007 Eigenvalues --- 0.02034 0.02360 0.03445 0.03506 0.05321 Eigenvalues --- 0.06473 0.09953 0.10076 0.10978 0.12541 Eigenvalues --- 0.15024 0.16000 0.16000 0.16015 0.21934 Eigenvalues --- 0.22000 0.22306 0.29953 0.31399 0.32351 Eigenvalues --- 0.32465 0.32520 0.32526 0.33696 0.34954 Eigenvalues --- 0.34983 0.35068 0.35083 0.37574 0.54277 Eigenvalues --- 0.55721 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-4.57133271D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.66115 -0.61904 -0.04211 Iteration 1 RMS(Cart)= 0.00681131 RMS(Int)= 0.00002458 Iteration 2 RMS(Cart)= 0.00002894 RMS(Int)= 0.00000735 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000735 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85537 -0.00009 -0.00053 -0.00040 -0.00094 2.85443 R2 2.94880 0.00015 0.00013 0.00066 0.00079 2.94959 R3 2.07733 0.00001 0.00008 -0.00004 0.00004 2.07737 R4 2.07766 0.00005 0.00013 0.00015 0.00028 2.07794 R5 2.53142 0.00009 0.00049 0.00036 0.00085 2.53227 R6 2.05731 0.00002 -0.00003 0.00004 0.00002 2.05732 R7 2.77259 -0.00006 -0.00118 -0.00060 -0.00177 2.77082 R8 2.05519 -0.00001 0.00001 -0.00001 0.00000 2.05519 R9 2.53142 0.00009 0.00049 0.00036 0.00085 2.53228 R10 2.05519 -0.00001 0.00001 -0.00001 0.00000 2.05519 R11 2.85537 -0.00009 -0.00053 -0.00040 -0.00094 2.85443 R12 2.05731 0.00002 -0.00003 0.00004 0.00002 2.05732 R13 2.07733 0.00001 0.00008 -0.00004 0.00004 2.07737 R14 2.07766 0.00005 0.00013 0.00015 0.00029 2.07795 A1 2.01549 -0.00001 -0.00017 -0.00018 -0.00039 2.01510 A2 1.89081 0.00000 -0.00013 0.00043 0.00031 1.89111 A3 1.88972 0.00000 -0.00032 -0.00015 -0.00047 1.88925 A4 1.91576 0.00000 -0.00039 -0.00026 -0.00064 1.91512 A5 1.91656 0.00002 -0.00021 0.00021 0.00000 1.91656 A6 1.82573 -0.00002 0.00140 -0.00002 0.00138 1.82711 A7 2.14986 0.00000 0.00026 0.00011 0.00035 2.15021 A8 2.03329 -0.00001 0.00075 0.00024 0.00100 2.03429 A9 2.10003 0.00001 -0.00101 -0.00036 -0.00136 2.09867 A10 2.11775 0.00000 -0.00011 -0.00003 -0.00015 2.11760 A11 2.10039 -0.00003 -0.00131 -0.00075 -0.00206 2.09833 A12 2.06505 0.00003 0.00142 0.00078 0.00221 2.06726 A13 2.11775 0.00000 -0.00011 -0.00003 -0.00015 2.11760 A14 2.06505 0.00003 0.00143 0.00078 0.00221 2.06726 A15 2.10039 -0.00003 -0.00132 -0.00075 -0.00207 2.09832 A16 2.14986 0.00000 0.00026 0.00011 0.00035 2.15021 A17 2.10003 0.00001 -0.00101 -0.00036 -0.00137 2.09866 A18 2.03329 -0.00001 0.00075 0.00024 0.00101 2.03430 A19 2.01549 -0.00001 -0.00018 -0.00019 -0.00039 2.01510 A20 1.91575 0.00000 -0.00036 -0.00024 -0.00059 1.91515 A21 1.91658 0.00002 -0.00024 0.00018 -0.00005 1.91653 A22 1.89079 0.00000 -0.00011 0.00045 0.00035 1.89114 A23 1.88973 0.00000 -0.00035 -0.00017 -0.00051 1.88922 A24 1.82573 -0.00002 0.00140 -0.00002 0.00138 1.82711 D1 -0.01522 -0.00003 -0.00269 -0.00830 -0.01099 -0.02621 D2 3.12965 -0.00003 -0.00208 -0.00648 -0.00857 3.12109 D3 -2.17144 -0.00003 -0.00195 -0.00816 -0.01011 -2.18155 D4 0.97343 -0.00003 -0.00135 -0.00634 -0.00769 0.96575 D5 2.14119 -0.00001 -0.00335 -0.00828 -0.01163 2.12955 D6 -0.99713 -0.00001 -0.00275 -0.00646 -0.00921 -1.00634 D7 0.02089 0.00004 0.00378 0.01149 0.01527 0.03616 D8 2.16389 0.00004 0.00321 0.01176 0.01497 2.17887 D9 -2.12136 0.00003 0.00456 0.01171 0.01627 -2.10509 D10 2.16393 0.00004 0.00317 0.01172 0.01488 2.17881 D11 -1.97626 0.00004 0.00260 0.01199 0.01458 -1.96167 D12 0.02168 0.00003 0.00395 0.01194 0.01588 0.03756 D13 -2.12132 0.00003 0.00451 0.01167 0.01618 -2.10515 D14 0.02168 0.00003 0.00394 0.01194 0.01588 0.03756 D15 2.01961 0.00002 0.00529 0.01189 0.01718 2.03679 D16 0.00142 0.00000 0.00019 0.00071 0.00090 0.00232 D17 -3.13905 0.00000 0.00045 0.00139 0.00184 -3.13721 D18 3.13961 0.00000 -0.00043 -0.00117 -0.00160 3.13801 D19 -0.00086 0.00000 -0.00017 -0.00049 -0.00066 -0.00152 D20 0.00641 0.00001 0.00114 0.00351 0.00466 0.01107 D21 -3.13634 0.00001 0.00097 0.00292 0.00389 -3.13246 D22 -3.13628 0.00001 0.00089 0.00284 0.00373 -3.13255 D23 0.00416 0.00001 0.00071 0.00225 0.00296 0.00711 D24 0.00133 0.00001 0.00033 0.00082 0.00115 0.00248 D25 3.13953 0.00000 -0.00031 -0.00106 -0.00137 3.13816 D26 -3.13909 0.00000 0.00051 0.00143 0.00194 -3.13715 D27 -0.00089 0.00000 -0.00013 -0.00046 -0.00059 -0.00147 D28 -0.01513 -0.00003 -0.00281 -0.00841 -0.01122 -0.02635 D29 -2.17132 -0.00003 -0.00212 -0.00831 -0.01044 -2.18175 D30 2.14131 -0.00001 -0.00353 -0.00843 -0.01196 2.12935 D31 3.12973 -0.00003 -0.00220 -0.00659 -0.00878 3.12095 D32 0.97355 -0.00003 -0.00151 -0.00649 -0.00800 0.96555 D33 -0.99701 -0.00001 -0.00291 -0.00661 -0.00952 -1.00653 Item Value Threshold Converged? Maximum Force 0.000148 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.019703 0.001800 NO RMS Displacement 0.006812 0.001200 NO Predicted change in Energy=-3.846401D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.227933 0.780922 -0.009698 2 6 0 -0.135984 1.429815 0.007087 3 6 0 -1.280288 0.732517 0.007029 4 6 0 -1.279628 -0.733671 -0.006762 5 6 0 -0.134694 -1.429938 -0.007144 6 6 0 1.228640 -0.779818 0.009455 7 1 0 1.803467 1.162788 0.845520 8 1 0 -0.157095 2.518276 0.014075 9 1 0 -0.154832 -2.518418 -0.014261 10 1 0 1.804446 -1.161191 -0.845798 11 1 0 -2.235649 -1.252074 -0.014945 12 1 0 -2.236777 1.250053 0.015393 13 1 0 1.771692 -1.141383 0.894605 14 1 0 1.770585 1.143004 -0.894880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510501 0.000000 3 C 2.508744 1.340021 0.000000 4 C 2.929482 2.447200 1.466253 0.000000 5 C 2.597049 2.859789 2.447202 1.340023 0.000000 6 C 1.560858 2.597052 2.929485 2.508745 1.510501 7 H 1.099299 2.129728 3.224553 3.718657 3.347497 8 H 2.221996 1.088688 2.109632 3.440301 3.948334 9 H 3.577388 3.948336 3.440303 2.109631 1.088689 10 H 2.191628 3.347536 3.718740 3.224634 2.129749 11 H 4.016155 3.406114 2.202680 1.087559 2.108484 12 H 3.496417 2.108486 1.087559 2.202677 3.406114 13 H 2.192873 3.322344 3.689698 3.207685 2.128550 14 H 1.099600 2.128569 3.207766 3.689777 3.322378 6 7 8 9 10 6 C 0.000000 7 H 2.191609 0.000000 8 H 3.577388 2.524371 0.000000 9 H 2.222001 4.257398 5.036774 0.000000 10 H 1.099298 2.874272 4.257405 2.524339 0.000000 11 H 3.496415 4.783975 4.305435 2.435862 4.125644 12 H 4.016158 4.125566 2.435871 4.305432 4.784060 13 H 1.099603 2.304913 4.229498 2.536485 1.740824 14 H 2.192890 1.740823 2.536438 4.229507 2.304967 11 12 13 14 11 H 0.000000 12 H 2.502312 0.000000 13 H 4.110755 4.749715 0.000000 14 H 4.749799 4.110839 2.901841 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.225501 -0.780376 0.011280 2 6 0 -0.138141 -1.429886 -0.003946 3 6 0 -1.282743 -0.733077 -0.005306 4 6 0 -1.282706 0.733138 0.005267 5 6 0 -0.138069 1.429892 0.004008 6 6 0 1.225540 0.780318 -0.011298 7 1 0 1.801114 -1.163873 -0.843154 8 1 0 -0.158789 -2.518368 -0.008544 9 1 0 -0.158671 2.518376 0.008738 10 1 0 1.801267 1.163813 0.843059 11 1 0 -2.238947 1.251151 0.012406 12 1 0 -2.239011 -1.251038 -0.012440 13 1 0 1.768351 1.140171 -0.897293 14 1 0 1.768393 -1.140283 0.897201 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0070831 4.9555267 2.5680401 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.0933951342 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.02D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\exercise 2\cyclohexane opt freq min B.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000278 -0.000004 0.000016 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=17066706. 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) = -233.415891371 A.U. after 8 cycles NFock= 8 Conv=0.31D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023820 -0.000108332 -0.000017276 2 6 -0.000477814 -0.000085387 0.000069793 3 6 0.000302731 0.000652694 -0.000072147 4 6 0.000304579 -0.000653946 0.000070356 5 6 -0.000479613 0.000084661 -0.000070088 6 6 -0.000023936 0.000107920 0.000020519 7 1 0.000138403 0.000045960 -0.000204806 8 1 0.000118981 0.000015252 0.000057492 9 1 0.000119547 -0.000014178 -0.000054730 10 1 0.000137433 -0.000044911 0.000203554 11 1 -0.000080113 0.000161112 -0.000021668 12 1 -0.000079940 -0.000160476 0.000021050 13 1 0.000022078 -0.000040472 -0.000036950 14 1 0.000021484 0.000040103 0.000034902 ------------------------------------------------------------------- Cartesian Forces: Max 0.000653946 RMS 0.000206385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000367741 RMS 0.000093311 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 1 2 3 4 5 DE= -7.42D-06 DEPred=-3.85D-06 R= 1.93D+00 TightC=F SS= 1.41D+00 RLast= 5.93D-02 DXNew= 5.8243D-01 1.7784D-01 Trust test= 1.93D+00 RLast= 5.93D-02 DXMaxT set to 3.46D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00000 0.01283 0.01437 0.01647 0.02004 Eigenvalues --- 0.02035 0.02359 0.03446 0.03510 0.05324 Eigenvalues --- 0.06737 0.09946 0.10069 0.11148 0.12536 Eigenvalues --- 0.15894 0.16000 0.16000 0.21426 0.21933 Eigenvalues --- 0.22000 0.23034 0.29804 0.31398 0.32355 Eigenvalues --- 0.32466 0.32520 0.32526 0.34845 0.34955 Eigenvalues --- 0.35054 0.35069 0.35699 0.48010 0.54275 Eigenvalues --- 21.36284 Eigenvalue 1 is 4.77D-07 Eigenvector: D15 D9 D13 D12 D14 1 0.28993 0.27456 0.27298 0.26795 0.26793 D7 D8 D10 D11 D30 1 0.25760 0.25256 0.25099 0.24595 -0.20186 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.78086119D-06. DidBck=T Rises=F RFO-DIIS coefs: -2.08402 5.47738 -2.33603 -0.05734 Iteration 1 RMS(Cart)= 0.01337698 RMS(Int)= 0.00009082 Iteration 2 RMS(Cart)= 0.00011089 RMS(Int)= 0.00001923 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001923 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85443 0.00015 0.00073 -0.00030 0.00043 2.85486 R2 2.94959 0.00003 -0.00138 0.00134 -0.00006 2.94953 R3 2.07737 -0.00007 0.00025 -0.00005 0.00020 2.07758 R4 2.07794 0.00000 -0.00030 0.00003 -0.00028 2.07767 R5 2.53227 -0.00026 -0.00091 0.00058 -0.00032 2.53195 R6 2.05732 0.00001 -0.00008 0.00011 0.00003 2.05735 R7 2.77082 0.00037 0.00163 -0.00076 0.00089 2.77171 R8 2.05519 -0.00001 0.00001 -0.00002 0.00000 2.05519 R9 2.53228 -0.00026 -0.00091 0.00058 -0.00032 2.53195 R10 2.05519 -0.00001 0.00001 -0.00001 0.00000 2.05519 R11 2.85443 0.00015 0.00074 -0.00030 0.00043 2.85486 R12 2.05732 0.00001 -0.00008 0.00011 0.00003 2.05735 R13 2.07737 -0.00007 0.00026 -0.00006 0.00021 2.07758 R14 2.07795 -0.00001 -0.00031 0.00003 -0.00028 2.07767 A1 2.01510 0.00001 0.00069 -0.00033 0.00027 2.01537 A2 1.89111 0.00002 -0.00177 0.00086 -0.00088 1.89024 A3 1.88925 0.00001 -0.00005 0.00070 0.00067 1.88992 A4 1.91512 0.00001 0.00103 -0.00009 0.00096 1.91608 A5 1.91656 0.00003 -0.00034 0.00008 -0.00024 1.91632 A6 1.82711 -0.00009 0.00039 -0.00131 -0.00092 1.82618 A7 2.15021 -0.00003 -0.00041 0.00036 -0.00010 2.15011 A8 2.03429 -0.00010 -0.00065 -0.00010 -0.00073 2.03357 A9 2.09867 0.00014 0.00108 -0.00026 0.00084 2.09951 A10 2.11760 0.00002 0.00020 -0.00008 0.00010 2.11770 A11 2.09833 0.00017 0.00190 -0.00084 0.00107 2.09940 A12 2.06726 -0.00020 -0.00209 0.00092 -0.00117 2.06609 A13 2.11760 0.00002 0.00019 -0.00008 0.00010 2.11770 A14 2.06726 -0.00020 -0.00209 0.00092 -0.00117 2.06609 A15 2.09832 0.00017 0.00190 -0.00084 0.00107 2.09939 A16 2.15021 -0.00003 -0.00041 0.00036 -0.00010 2.15011 A17 2.09866 0.00014 0.00108 -0.00026 0.00084 2.09951 A18 2.03430 -0.00011 -0.00065 -0.00010 -0.00073 2.03357 A19 2.01510 0.00001 0.00069 -0.00034 0.00027 2.01537 A20 1.91515 0.00001 0.00097 -0.00006 0.00094 1.91609 A21 1.91653 0.00003 -0.00028 0.00005 -0.00021 1.91632 A22 1.89114 0.00002 -0.00182 0.00090 -0.00090 1.89024 A23 1.88922 0.00001 0.00000 0.00067 0.00069 1.88991 A24 1.82711 -0.00009 0.00039 -0.00131 -0.00092 1.82618 D1 -0.02621 -0.00005 0.02439 -0.00253 0.02186 -0.00435 D2 3.12109 -0.00004 0.01905 -0.00195 0.01710 3.13819 D3 -2.18155 -0.00007 0.02394 -0.00285 0.02109 -2.16045 D4 0.96575 -0.00007 0.01860 -0.00228 0.01633 0.98208 D5 2.12955 0.00001 0.02438 -0.00210 0.02227 2.15183 D6 -1.00634 0.00002 0.01904 -0.00153 0.01751 -0.98883 D7 0.03616 0.00006 -0.03374 0.00356 -0.03018 0.00599 D8 2.17887 0.00010 -0.03489 0.00447 -0.03043 2.14844 D9 -2.10509 0.00001 -0.03403 0.00289 -0.03113 -2.13622 D10 2.17881 0.00010 -0.03476 0.00439 -0.03038 2.14843 D11 -1.96167 0.00013 -0.03591 0.00529 -0.03063 -1.99230 D12 0.03756 0.00005 -0.03505 0.00372 -0.03133 0.00623 D13 -2.10515 0.00001 -0.03390 0.00282 -0.03108 -2.13623 D14 0.03756 0.00005 -0.03505 0.00372 -0.03133 0.00623 D15 2.03679 -0.00004 -0.03419 0.00214 -0.03203 2.00476 D16 0.00232 0.00001 -0.00211 0.00018 -0.00193 0.00039 D17 -3.13721 0.00000 -0.00409 0.00044 -0.00365 -3.14086 D18 3.13801 0.00001 0.00341 -0.00042 0.00300 3.14101 D19 -0.00152 0.00000 0.00143 -0.00016 0.00128 -0.00024 D20 0.01107 0.00001 -0.01031 0.00107 -0.00924 0.00183 D21 -3.13246 0.00002 -0.00857 0.00094 -0.00763 -3.14008 D22 -3.13255 0.00002 -0.00836 0.00082 -0.00754 -3.14009 D23 0.00711 0.00002 -0.00662 0.00068 -0.00593 0.00118 D24 0.00248 0.00001 -0.00241 0.00034 -0.00208 0.00040 D25 3.13816 0.00000 0.00312 -0.00025 0.00287 3.14103 D26 -3.13715 0.00000 -0.00418 0.00047 -0.00372 -3.14086 D27 -0.00147 0.00000 0.00135 -0.00012 0.00123 -0.00024 D28 -0.02635 -0.00005 0.02468 -0.00268 0.02200 -0.00436 D29 -2.18175 -0.00007 0.02435 -0.00307 0.02128 -2.16047 D30 2.12935 0.00001 0.02480 -0.00233 0.02246 2.15181 D31 3.12095 -0.00004 0.01933 -0.00211 0.01722 3.13818 D32 0.96555 -0.00007 0.01900 -0.00250 0.01651 0.98206 D33 -1.00653 0.00002 0.01945 -0.00176 0.01769 -0.98884 Item Value Threshold Converged? Maximum Force 0.000368 0.000450 YES RMS Force 0.000093 0.000300 YES Maximum Displacement 0.037607 0.001800 NO RMS Displacement 0.013376 0.001200 NO Predicted change in Energy=-6.862790D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.227897 0.780963 -0.002187 2 6 0 -0.136266 1.430082 0.000284 3 6 0 -1.280374 0.732785 0.000783 4 6 0 -1.279713 -0.733939 -0.000584 5 6 0 -0.134977 -1.430204 -0.000287 6 6 0 1.228602 -0.779858 0.001956 7 1 0 1.790096 1.155632 0.865135 8 1 0 -0.156558 2.518597 0.000775 9 1 0 -0.154290 -2.518738 -0.000784 10 1 0 1.791001 -1.154023 -0.865455 11 1 0 -2.236343 -1.251279 -0.001551 12 1 0 -2.237471 1.249259 0.001909 13 1 0 1.785695 -1.149667 0.874704 14 1 0 1.784518 1.151274 -0.875023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510729 0.000000 3 C 2.508735 1.339852 0.000000 4 C 2.929682 2.447541 1.466726 0.000000 5 C 2.597439 2.860287 2.447542 1.339853 0.000000 6 C 1.560826 2.597441 2.929684 2.508736 1.510729 7 H 1.099406 2.129357 3.217715 3.707246 3.337876 8 H 2.221733 1.088704 2.109996 3.440998 3.948860 9 H 3.577495 3.948861 3.440999 2.109996 1.088705 10 H 2.192370 3.337883 3.707257 3.217725 2.129361 11 H 4.016337 3.405880 2.202361 1.087558 2.108970 12 H 3.496869 2.108972 1.087558 2.202358 3.405879 13 H 2.192580 3.333714 3.702451 3.214916 2.129153 14 H 1.099454 2.129157 3.214923 3.702456 3.333715 6 7 8 9 10 6 C 0.000000 7 H 2.192368 0.000000 8 H 3.577495 2.528686 0.000000 9 H 2.221734 4.246346 5.037336 0.000000 10 H 1.099407 2.886079 4.246349 2.528687 0.000000 11 H 3.496869 4.770385 4.305516 2.437498 4.120107 12 H 4.016339 4.120100 2.437503 4.305514 4.770395 13 H 1.099455 2.305324 4.241728 2.530687 1.740173 14 H 2.192580 1.740172 2.530685 4.241729 2.305326 11 12 13 14 11 H 0.000000 12 H 2.500540 0.000000 13 H 4.117637 4.764712 0.000000 14 H 4.764718 4.117646 2.890654 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.225559 -0.780435 0.001868 2 6 0 -0.138325 -1.430141 -0.000657 3 6 0 -1.282733 -0.733337 -0.000876 4 6 0 -1.282702 0.733388 0.000873 5 6 0 -0.138266 1.430145 0.000661 6 6 0 1.225592 0.780386 -0.001869 7 1 0 1.787845 -1.154637 -0.865600 8 1 0 -0.158149 -2.518664 -0.001430 9 1 0 -0.158048 2.518671 0.001443 10 1 0 1.787903 1.154567 0.865593 11 1 0 -2.239555 1.250315 0.002056 12 1 0 -2.239608 -1.250222 -0.002055 13 1 0 1.782451 1.150663 -0.874568 14 1 0 1.782414 -1.150735 0.874559 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0058531 4.9552687 2.5674385 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.0788980918 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.02D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\exercise 2\cyclohexane opt freq min B.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000550 0.000002 -0.000002 Ang= -0.06 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066706. 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) = -233.415879445 A.U. after 9 cycles NFock= 9 Conv=0.40D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000057947 -0.000017150 -0.000002182 2 6 -0.000222425 -0.000076330 0.000012231 3 6 0.000164855 0.000286889 -0.000012253 4 6 0.000165605 -0.000287319 0.000011868 5 6 -0.000222972 0.000075377 -0.000012686 6 6 -0.000058113 0.000016849 0.000002963 7 1 0.000058838 0.000003115 -0.000068025 8 1 0.000044347 0.000002269 0.000009089 9 1 0.000044534 -0.000001617 -0.000008919 10 1 0.000058346 -0.000002893 0.000068114 11 1 -0.000027884 0.000063452 -0.000003561 12 1 -0.000027842 -0.000063032 0.000003738 13 1 0.000040402 -0.000001427 -0.000039856 14 1 0.000040255 0.000001817 0.000039478 ------------------------------------------------------------------- Cartesian Forces: Max 0.000287319 RMS 0.000094408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000158337 RMS 0.000041082 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 1 2 3 4 5 6 DE= 1.19D-05 DEPred=-6.86D-04 R=-1.74D-02 Trust test=-1.74D-02 RLast= 1.16D-01 DXMaxT set to 1.73D-01 ITU= -1 1 1 1 1 0 Eigenvalues --- -0.00153 0.00031 0.01289 0.01436 0.01647 Eigenvalues --- 0.02006 0.02034 0.02359 0.03441 0.03507 Eigenvalues --- 0.05321 0.06580 0.09951 0.10074 0.10836 Eigenvalues --- 0.12539 0.13660 0.16000 0.16000 0.18121 Eigenvalues --- 0.21936 0.22000 0.22593 0.30717 0.31399 Eigenvalues --- 0.32376 0.32470 0.32520 0.32526 0.34904 Eigenvalues --- 0.34955 0.35063 0.35070 0.35773 0.52199 Eigenvalues --- 0.54277 Use linear search instead of GDIIS. RFO step: Lambda=-1.53089888D-03 EMin=-1.52921505D-03 I= 1 Eig= -1.53D-03 Dot1= -2.19D-05 I= 1 Stepn= -4.33D-01 RXN= 4.33D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 2.19D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 4.33D-01 in eigenvector direction(s). Step.Grad= -1.79D-06. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.05108129 RMS(Int)= 0.00131943 Iteration 2 RMS(Cart)= 0.00156455 RMS(Int)= 0.00037551 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00037551 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85486 0.00004 0.00000 0.02570 0.02554 2.88040 R2 2.94953 -0.00001 0.00000 -0.04658 -0.04690 2.90263 R3 2.07758 -0.00002 0.00000 -0.01009 -0.01009 2.06748 R4 2.07767 -0.00001 0.00000 -0.00817 -0.00817 2.06950 R5 2.53195 -0.00016 0.00000 -0.01439 -0.01422 2.51774 R6 2.05735 0.00000 0.00000 -0.00473 -0.00473 2.05262 R7 2.77171 0.00015 0.00000 0.01025 0.01061 2.78232 R8 2.05519 -0.00001 0.00000 0.00131 0.00131 2.05649 R9 2.53195 -0.00016 0.00000 -0.01428 -0.01410 2.51786 R10 2.05519 -0.00001 0.00000 0.00124 0.00124 2.05642 R11 2.85486 0.00004 0.00000 0.02576 0.02561 2.88047 R12 2.05735 0.00000 0.00000 -0.00483 -0.00483 2.05253 R13 2.07758 -0.00002 0.00000 -0.01009 -0.01009 2.06749 R14 2.07767 -0.00001 0.00000 -0.00823 -0.00823 2.06944 A1 2.01537 0.00000 0.00000 0.00133 -0.00013 2.01524 A2 1.89024 0.00002 0.00000 0.00875 0.00930 1.89953 A3 1.88992 0.00002 0.00000 0.00354 0.00384 1.89376 A4 1.91608 -0.00001 0.00000 -0.01757 -0.01728 1.89880 A5 1.91632 0.00000 0.00000 -0.01274 -0.01222 1.90410 A6 1.82618 -0.00004 0.00000 0.01903 0.01871 1.84489 A7 2.15011 -0.00001 0.00000 0.00114 0.00026 2.15037 A8 2.03357 -0.00004 0.00000 0.00950 0.00988 2.04345 A9 2.09951 0.00005 0.00000 -0.01065 -0.01027 2.08924 A10 2.11770 0.00001 0.00000 -0.00273 -0.00305 2.11465 A11 2.09940 0.00006 0.00000 0.01404 0.01420 2.11359 A12 2.06609 -0.00008 0.00000 -0.01131 -0.01115 2.05494 A13 2.11770 0.00001 0.00000 -0.00281 -0.00312 2.11458 A14 2.06609 -0.00008 0.00000 -0.01124 -0.01109 2.05501 A15 2.09939 0.00007 0.00000 0.01404 0.01419 2.11359 A16 2.15011 -0.00001 0.00000 0.00109 0.00024 2.15035 A17 2.09951 0.00005 0.00000 -0.01063 -0.01026 2.08925 A18 2.03357 -0.00004 0.00000 0.00952 0.00990 2.04347 A19 2.01537 0.00000 0.00000 0.00141 -0.00004 2.01533 A20 1.91609 -0.00001 0.00000 -0.01821 -0.01791 1.89817 A21 1.91632 0.00000 0.00000 -0.01205 -0.01154 1.90479 A22 1.89024 0.00002 0.00000 0.00828 0.00882 1.89906 A23 1.88991 0.00002 0.00000 0.00387 0.00417 1.89408 A24 1.82618 -0.00004 0.00000 0.01902 0.01871 1.84489 D1 -0.00435 -0.00001 0.00000 -0.08173 -0.08193 -0.08627 D2 3.13819 -0.00001 0.00000 -0.06535 -0.06550 3.07269 D3 -2.16045 -0.00002 0.00000 -0.06645 -0.06641 -2.22686 D4 0.98208 -0.00002 0.00000 -0.05007 -0.04998 0.93210 D5 2.15183 0.00001 0.00000 -0.09476 -0.09507 2.05676 D6 -0.98883 0.00001 0.00000 -0.07837 -0.07863 -1.06746 D7 0.00599 0.00001 0.00000 0.11055 0.11034 0.11633 D8 2.14844 0.00003 0.00000 0.10807 0.10782 2.25626 D9 -2.13622 -0.00002 0.00000 0.11399 0.11399 -2.02223 D10 2.14843 0.00003 0.00000 0.10913 0.10888 2.25731 D11 -1.99230 0.00006 0.00000 0.10665 0.10635 -1.88595 D12 0.00623 0.00001 0.00000 0.11257 0.11252 0.11875 D13 -2.13623 -0.00002 0.00000 0.11503 0.11502 -2.02120 D14 0.00623 0.00001 0.00000 0.11254 0.11250 0.11872 D15 2.00476 -0.00004 0.00000 0.11846 0.11867 2.12342 D16 0.00039 0.00000 0.00000 0.00903 0.00872 0.00912 D17 -3.14086 0.00000 0.00000 0.01246 0.01218 -3.12868 D18 3.14101 0.00000 0.00000 -0.00794 -0.00811 3.13291 D19 -0.00024 0.00000 0.00000 -0.00451 -0.00465 -0.00489 D20 0.00183 0.00000 0.00000 0.03331 0.03304 0.03487 D21 -3.14008 0.00000 0.00000 0.02805 0.02783 -3.11225 D22 -3.14009 0.00000 0.00000 0.02994 0.02970 -3.11039 D23 0.00118 0.00000 0.00000 0.02469 0.02449 0.02567 D24 0.00040 0.00000 0.00000 0.00638 0.00607 0.00648 D25 3.14103 0.00000 0.00000 -0.01034 -0.01051 3.13052 D26 -3.14086 0.00000 0.00000 0.01173 0.01146 -3.12940 D27 -0.00024 0.00000 0.00000 -0.00498 -0.00512 -0.00536 D28 -0.00436 -0.00001 0.00000 -0.07922 -0.07942 -0.08377 D29 -2.16047 -0.00002 0.00000 -0.06280 -0.06275 -2.22322 D30 2.15181 0.00001 0.00000 -0.09103 -0.09133 2.06048 D31 3.13818 -0.00001 0.00000 -0.06308 -0.06323 3.07495 D32 0.98206 -0.00002 0.00000 -0.04666 -0.04657 0.93549 D33 -0.98884 0.00001 0.00000 -0.07489 -0.07515 -1.06399 Item Value Threshold Converged? Maximum Force 0.000158 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.136165 0.001800 NO RMS Displacement 0.051058 0.001200 NO Predicted change in Energy=-1.628290D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.235247 0.768009 -0.029799 2 6 0 -0.138862 1.425373 0.025115 3 6 0 -1.278518 0.735245 0.022415 4 6 0 -1.277896 -0.736374 -0.023571 5 6 0 -0.137590 -1.425556 -0.024195 6 6 0 1.235945 -0.766837 0.029857 7 1 0 1.844147 1.153017 0.793601 8 1 0 -0.167030 2.510892 0.051294 9 1 0 -0.164797 -2.511100 -0.048169 10 1 0 1.843924 -1.150684 -0.794768 11 1 0 -2.240718 -1.242723 -0.051730 12 1 0 -2.241835 1.240728 0.050613 13 1 0 1.741073 -1.090257 0.946092 14 1 0 1.738724 1.091150 -0.947078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524243 0.000000 3 C 2.514521 1.332330 0.000000 4 C 2.929009 2.443956 1.472338 0.000000 5 C 2.587748 2.851356 2.443962 1.332392 0.000000 6 C 1.536006 2.587645 2.928965 2.514593 1.524280 7 H 1.094065 2.144078 3.243501 3.739615 3.353373 8 H 2.238436 1.086199 2.095033 3.432836 3.937281 9 H 3.565532 3.937241 3.432800 2.095053 1.086150 10 H 2.153381 3.352570 3.738204 3.242246 2.143767 11 H 4.015701 3.397417 2.200836 1.088213 2.111240 12 H 3.509990 2.111218 1.088249 2.200821 3.397427 13 H 2.159022 3.272729 3.647406 3.190557 2.140854 14 H 1.095130 2.140605 3.189096 3.645916 3.272014 6 7 8 9 10 6 C 0.000000 7 H 2.153847 0.000000 8 H 3.565432 2.537651 0.000000 9 H 2.238442 4.262651 5.022977 0.000000 10 H 1.094068 2.798206 4.262264 2.538327 0.000000 11 H 3.510030 4.810434 4.289571 2.432743 4.152695 12 H 4.015682 4.153911 2.432722 4.289529 4.809049 13 H 1.095099 2.250813 4.172505 2.576760 1.744943 14 H 2.158542 1.744966 2.577656 4.172246 2.249464 11 12 13 14 11 H 0.000000 12 H 2.485558 0.000000 13 H 4.107743 4.700950 0.000000 14 H 4.699422 4.106411 2.888363 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.231640 -0.766801 0.036746 2 6 0 -0.141975 -1.425641 -0.012559 3 6 0 -1.282141 -0.736359 -0.016133 4 6 0 -1.282612 0.735610 0.016838 5 6 0 -0.142815 1.425613 0.011539 6 6 0 1.231214 0.767458 -0.036479 7 1 0 1.840953 -1.158625 -0.783125 8 1 0 -0.169338 -2.511369 -0.029143 9 1 0 -0.170828 2.511306 0.025910 10 1 0 1.838780 1.159031 0.784811 11 1 0 -2.245812 1.241475 0.040374 12 1 0 -2.245080 -1.242783 -0.040005 13 1 0 1.736247 1.083137 -0.955462 14 1 0 1.735211 -1.081446 0.956923 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0578082 4.9291825 2.5759533 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.4156373870 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.02D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\exercise 2\cyclohexane opt freq min B.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.002169 0.000043 -0.000154 Ang= 0.25 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066706. 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) = -233.415100366 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008672187 0.009086704 -0.000059802 2 6 0.010119142 0.002282120 0.000014215 3 6 -0.006227602 -0.007904376 -0.000231118 4 6 -0.006144462 0.007869565 0.000264059 5 6 0.010068591 -0.002175167 -0.000014113 6 6 -0.008666643 -0.009120546 0.000022472 7 1 0.001417576 0.003818871 0.000648353 8 1 0.001640755 0.001789884 0.000176054 9 1 0.001646353 -0.001819893 -0.000214641 10 1 0.001440116 -0.003853471 -0.000631760 11 1 0.000955735 -0.000889717 -0.000040503 12 1 0.000976358 0.000882496 0.000039530 13 1 0.000724021 -0.003588158 0.001582786 14 1 0.000722246 0.003621689 -0.001555531 ------------------------------------------------------------------- Cartesian Forces: Max 0.010119142 RMS 0.004398569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014799469 RMS 0.002735947 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 6 7 5 ITU= 0 -1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.95604. Iteration 1 RMS(Cart)= 0.03678023 RMS(Int)= 0.00065485 Iteration 2 RMS(Cart)= 0.00079223 RMS(Int)= 0.00000885 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000885 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88040 -0.00663 -0.02483 0.00000 -0.02482 2.85558 R2 2.90263 0.01480 0.04490 0.00000 0.04491 2.94754 R3 2.06748 0.00262 0.00946 0.00000 0.00946 2.07694 R4 2.06950 0.00270 0.00807 0.00000 0.00807 2.07757 R5 2.51774 0.00750 0.01390 0.00000 0.01389 2.53163 R6 2.05262 0.00175 0.00450 0.00000 0.00450 2.05711 R7 2.78232 -0.00120 -0.01099 0.00000 -0.01100 2.77131 R8 2.05649 -0.00045 -0.00125 0.00000 -0.00125 2.05525 R9 2.51786 0.00744 0.01379 0.00000 0.01378 2.53164 R10 2.05642 -0.00043 -0.00118 0.00000 -0.00118 2.05524 R11 2.88047 -0.00664 -0.02490 0.00000 -0.02489 2.85558 R12 2.05253 0.00178 0.00459 0.00000 0.00459 2.05711 R13 2.06749 0.00263 0.00945 0.00000 0.00945 2.07694 R14 2.06944 0.00272 0.00814 0.00000 0.00814 2.07757 A1 2.01524 0.00019 -0.00014 0.00000 -0.00010 2.01514 A2 1.89953 -0.00167 -0.00805 0.00000 -0.00806 1.89147 A3 1.89376 -0.00155 -0.00431 0.00000 -0.00432 1.88944 A4 1.89880 0.00209 0.01560 0.00000 0.01560 1.91440 A5 1.90410 0.00204 0.01191 0.00000 0.01190 1.91600 A6 1.84489 -0.00125 -0.01700 0.00000 -0.01699 1.82790 A7 2.15037 -0.00101 -0.00015 0.00000 -0.00013 2.15024 A8 2.04345 -0.00123 -0.00875 0.00000 -0.00876 2.03469 A9 2.08924 0.00223 0.00901 0.00000 0.00901 2.09825 A10 2.11465 0.00080 0.00282 0.00000 0.00283 2.11747 A11 2.11359 -0.00167 -0.01459 0.00000 -0.01460 2.09900 A12 2.05494 0.00087 0.01178 0.00000 0.01177 2.06671 A13 2.11458 0.00081 0.00289 0.00000 0.00289 2.11747 A14 2.05501 0.00086 0.01172 0.00000 0.01171 2.06672 A15 2.11359 -0.00168 -0.01459 0.00000 -0.01460 2.09899 A16 2.15035 -0.00098 -0.00013 0.00000 -0.00011 2.15023 A17 2.08925 0.00222 0.00900 0.00000 0.00899 2.09824 A18 2.04347 -0.00124 -0.00876 0.00000 -0.00877 2.03469 A19 2.01533 0.00017 -0.00023 0.00000 -0.00019 2.01514 A20 1.89817 0.00212 0.01623 0.00000 0.01623 1.91440 A21 1.90479 0.00202 0.01123 0.00000 0.01122 1.91601 A22 1.89906 -0.00166 -0.00757 0.00000 -0.00758 1.89148 A23 1.89408 -0.00154 -0.00465 0.00000 -0.00466 1.88943 A24 1.84489 -0.00125 -0.01700 0.00000 -0.01699 1.82790 D1 -0.08627 -0.00006 0.05743 0.00000 0.05743 -0.02884 D2 3.07269 -0.00006 0.04627 0.00000 0.04628 3.11897 D3 -2.22686 -0.00163 0.04332 0.00000 0.04332 -2.18354 D4 0.93210 -0.00164 0.03217 0.00000 0.03217 0.96427 D5 2.05676 0.00153 0.06959 0.00000 0.06960 2.12636 D6 -1.06746 0.00153 0.05844 0.00000 0.05845 -1.00902 D7 0.11633 0.00032 -0.07664 0.00000 -0.07664 0.03969 D8 2.25626 -0.00010 -0.07399 0.00000 -0.07398 2.18228 D9 -2.02223 0.00064 -0.07921 0.00000 -0.07921 -2.10144 D10 2.25731 -0.00011 -0.07505 0.00000 -0.07504 2.18227 D11 -1.88595 -0.00052 -0.07240 0.00000 -0.07239 -1.95834 D12 0.11875 0.00022 -0.07762 0.00000 -0.07762 0.04113 D13 -2.02120 0.00063 -0.08025 0.00000 -0.08025 -2.10146 D14 0.11872 0.00022 -0.07760 0.00000 -0.07760 0.04113 D15 2.12342 0.00095 -0.08282 0.00000 -0.08283 2.04059 D16 0.00912 0.00008 -0.00650 0.00000 -0.00649 0.00263 D17 -3.12868 0.00010 -0.00815 0.00000 -0.00815 -3.13683 D18 3.13291 0.00005 0.00488 0.00000 0.00489 3.13779 D19 -0.00489 0.00007 0.00322 0.00000 0.00323 -0.00166 D20 0.03487 0.00013 -0.02276 0.00000 -0.02275 0.01212 D21 -3.11225 0.00012 -0.01932 0.00000 -0.01931 -3.13156 D22 -3.11039 0.00012 -0.02119 0.00000 -0.02118 -3.13157 D23 0.02567 0.00010 -0.01774 0.00000 -0.01774 0.00794 D24 0.00648 0.00009 -0.00382 0.00000 -0.00381 0.00267 D25 3.13052 0.00006 0.00730 0.00000 0.00731 3.13783 D26 -3.12940 0.00010 -0.00741 0.00000 -0.00740 -3.13680 D27 -0.00536 0.00007 0.00372 0.00000 0.00372 -0.00164 D28 -0.08377 -0.00007 0.05489 0.00000 0.05490 -0.02887 D29 -2.22322 -0.00167 0.03965 0.00000 0.03964 -2.18358 D30 2.06048 0.00150 0.06584 0.00000 0.06585 2.12633 D31 3.07495 -0.00007 0.04398 0.00000 0.04399 3.11894 D32 0.93549 -0.00167 0.02874 0.00000 0.02874 0.96423 D33 -1.06399 0.00150 0.05493 0.00000 0.05494 -1.00905 Item Value Threshold Converged? Maximum Force 0.014799 0.000450 NO RMS Force 0.002736 0.000300 NO Maximum Displacement 0.094062 0.001800 NO RMS Displacement 0.036815 0.001200 NO Predicted change in Energy=-2.599528D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.228266 0.780367 -0.010625 2 6 0 -0.136127 1.429626 0.007804 3 6 0 -1.280224 0.732642 0.007665 4 6 0 -1.279566 -0.733796 -0.007462 5 6 0 -0.134838 -1.429752 -0.007818 6 6 0 1.228971 -0.779260 0.010395 7 1 0 1.805291 1.162427 0.843205 8 1 0 -0.157564 2.517966 0.015586 9 1 0 -0.155301 -2.518109 -0.015626 10 1 0 1.806215 -1.160797 -0.843519 11 1 0 -2.235893 -1.251682 -0.016507 12 1 0 -2.237019 1.249661 0.016886 13 1 0 1.770382 -1.139131 0.896995 14 1 0 1.769224 1.140720 -0.897303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511107 0.000000 3 C 2.509011 1.339681 0.000000 4 C 2.929492 2.447056 1.466516 0.000000 5 C 2.596668 2.859421 2.447058 1.339685 0.000000 6 C 1.559769 2.596667 2.929491 2.509013 1.511108 7 H 1.099069 2.130351 3.225406 3.719629 3.347795 8 H 2.222714 1.088578 2.108983 3.439967 3.947852 9 H 3.576902 3.947851 3.439967 2.108983 1.088577 10 H 2.189944 3.347796 3.719642 3.225426 2.130357 11 H 4.016174 3.405733 2.202596 1.087588 2.108604 12 H 3.497026 2.108606 1.087589 2.202592 3.405734 13 H 2.191377 3.320234 3.687905 3.206949 2.129087 14 H 1.099403 2.129095 3.206965 3.687919 3.320235 6 7 8 9 10 6 C 0.000000 7 H 2.189946 0.000000 8 H 3.576899 2.524924 0.000000 9 H 2.222719 4.257682 5.036172 0.000000 10 H 1.099068 2.870959 4.257674 2.524926 0.000000 11 H 3.497025 4.785205 4.304733 2.435713 4.126844 12 H 4.016174 4.126825 2.435720 4.304729 4.785222 13 H 1.099405 2.302450 4.227081 2.538250 1.741017 14 H 2.191372 1.741017 2.538244 4.227077 2.302442 11 12 13 14 11 H 0.000000 12 H 2.501566 0.000000 13 H 4.110644 4.747650 0.000000 14 H 4.747667 4.110668 2.901245 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.225799 -0.779781 0.012396 2 6 0 -0.138300 -1.429704 -0.004340 3 6 0 -1.282714 -0.733242 -0.005790 4 6 0 -1.282723 0.733229 0.005784 5 6 0 -0.138312 1.429704 0.004354 6 6 0 1.225792 0.779791 -0.012402 7 1 0 1.802925 -1.163645 -0.840555 8 1 0 -0.159241 -2.518068 -0.009484 9 1 0 -0.159270 2.518067 0.009528 10 1 0 1.802936 1.163658 0.840535 11 1 0 -2.239284 1.250699 0.013658 12 1 0 -2.239274 -1.250717 -0.013675 13 1 0 1.766963 1.137759 -0.899917 14 1 0 1.766997 -1.137738 0.899898 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0092988 4.9543193 2.5683474 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.1066433460 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.02D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Lowest energy guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\exercise 2\cyclohexane opt freq min B.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000067 0.000002 -0.000015 Ang= 0.01 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001580 -0.000043 0.000142 Ang= -0.18 deg. Keep R1 ints in memory in canonical form, NReq=17066706. 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) = -233.415893043 A.U. after 6 cycles NFock= 6 Conv=0.54D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000410967 0.000269818 -0.000015049 2 6 -0.000009802 0.000010716 0.000073017 3 6 0.000022002 0.000281454 -0.000073799 4 6 0.000027399 -0.000283972 0.000074257 5 6 -0.000013506 -0.000007258 -0.000073593 6 6 -0.000411262 -0.000271561 0.000016160 7 1 0.000188892 0.000209480 -0.000165480 8 1 0.000187329 0.000092126 0.000060946 9 1 0.000188028 -0.000092397 -0.000060142 10 1 0.000189001 -0.000209803 0.000165039 11 1 -0.000033896 0.000115127 -0.000022149 12 1 -0.000032811 -0.000114805 0.000021432 13 1 0.000055070 -0.000197580 0.000024576 14 1 0.000054524 0.000198654 -0.000025215 ------------------------------------------------------------------- Cartesian Forces: Max 0.000411262 RMS 0.000161274 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000650847 RMS 0.000125282 Search for a local minimum. Step number 8 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 3 4 6 7 5 8 ITU= 0 0 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.01363 0.00012 0.01286 0.01441 0.01646 Eigenvalues --- 0.02006 0.02034 0.02359 0.03451 0.03512 Eigenvalues --- 0.05327 0.05840 0.09943 0.10068 0.12275 Eigenvalues --- 0.12535 0.15755 0.16000 0.16000 0.21337 Eigenvalues --- 0.21934 0.22000 0.28037 0.30173 0.31398 Eigenvalues --- 0.32154 0.32470 0.32519 0.32526 0.32691 Eigenvalues --- 0.34953 0.34970 0.35065 0.35071 0.54273 Eigenvalues --- 0.54431 RFO step: Lambda=-1.36595695D-02 EMin=-1.36250376D-02 I= 1 Eig= -1.36D-02 Dot1= -2.97D-04 I= 1 Stepn= -4.33D-01 RXN= 4.33D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 2.97D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 4.33D-01 in eigenvector direction(s). Step.Grad= 1.11D-04. Quartic linear search produced a step of -0.00039. Maximum step size ( 0.173) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.05896537 RMS(Int)= 0.00333864 Iteration 2 RMS(Cart)= 0.00328548 RMS(Int)= 0.00090807 Iteration 3 RMS(Cart)= 0.00000327 RMS(Int)= 0.00090806 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00090806 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85558 -0.00016 0.00000 0.02133 0.02127 2.87685 R2 2.94754 0.00065 0.00000 0.01042 0.01027 2.95781 R3 2.07694 0.00004 0.00000 -0.00407 -0.00406 2.07287 R4 2.07757 0.00011 0.00000 0.00228 0.00228 2.07985 R5 2.53163 0.00008 0.00000 -0.04875 -0.04868 2.48295 R6 2.05711 0.00009 0.00000 0.00381 0.00381 2.06092 R7 2.77131 0.00030 0.00000 0.12790 0.12804 2.89935 R8 2.05525 -0.00003 0.00000 -0.00244 -0.00244 2.05281 R9 2.53164 0.00007 0.00000 -0.04879 -0.04870 2.48293 R10 2.05524 -0.00002 0.00000 -0.00249 -0.00249 2.05276 R11 2.85558 -0.00016 0.00000 0.02148 0.02143 2.87701 R12 2.05711 0.00009 0.00000 0.00370 0.00370 2.06082 R13 2.07694 0.00004 0.00000 -0.00382 -0.00382 2.07312 R14 2.07757 0.00011 0.00000 0.00196 0.00196 2.07953 A1 2.01514 0.00002 0.00000 0.02768 0.02712 2.04226 A2 1.89147 -0.00006 0.00000 -0.04781 -0.04927 1.84220 A3 1.88944 -0.00006 0.00000 -0.04843 -0.04953 1.83991 A4 1.91440 0.00010 0.00000 0.05149 0.05195 1.96635 A5 1.91600 0.00012 0.00000 0.06242 0.06238 1.97838 A6 1.82790 -0.00014 0.00000 -0.05588 -0.05925 1.76865 A7 2.15024 -0.00008 0.00000 -0.05105 -0.05110 2.09914 A8 2.03469 -0.00016 0.00000 -0.04541 -0.04538 1.98931 A9 2.09825 0.00023 0.00000 0.09645 0.09647 2.19472 A10 2.11747 0.00006 0.00000 0.02257 0.02271 2.14018 A11 2.09900 0.00009 0.00000 0.10548 0.10541 2.20441 A12 2.06671 -0.00015 0.00000 -0.12805 -0.12812 1.93859 A13 2.11747 0.00006 0.00000 0.02234 0.02249 2.13996 A14 2.06672 -0.00015 0.00000 -0.12821 -0.12829 1.93843 A15 2.09899 0.00009 0.00000 0.10588 0.10580 2.20479 A16 2.15023 -0.00008 0.00000 -0.05105 -0.05107 2.09916 A17 2.09824 0.00023 0.00000 0.09683 0.09685 2.19509 A18 2.03469 -0.00016 0.00000 -0.04579 -0.04578 1.98892 A19 2.01514 0.00002 0.00000 0.02792 0.02736 2.04250 A20 1.91440 0.00010 0.00000 0.05005 0.05057 1.96497 A21 1.91601 0.00012 0.00000 0.06378 0.06366 1.97967 A22 1.89148 -0.00006 0.00000 -0.04975 -0.05115 1.84033 A23 1.88943 -0.00006 0.00000 -0.04672 -0.04793 1.84150 A24 1.82790 -0.00014 0.00000 -0.05581 -0.05918 1.76872 D1 -0.02884 -0.00005 0.00000 -0.03616 -0.03565 -0.06449 D2 3.11897 -0.00005 0.00000 -0.03558 -0.03546 3.08350 D3 -2.18354 -0.00014 0.00000 -0.08593 -0.08379 -2.26733 D4 0.96427 -0.00014 0.00000 -0.08535 -0.08361 0.88066 D5 2.12636 0.00008 0.00000 0.02742 0.02614 2.15250 D6 -1.00902 0.00008 0.00000 0.02801 0.02632 -0.98269 D7 0.03969 0.00007 0.00000 0.04735 0.04831 0.08800 D8 2.18228 0.00009 0.00000 0.04159 0.04213 2.22441 D9 -2.10144 0.00004 0.00000 0.03815 0.03846 -2.06298 D10 2.18227 0.00009 0.00000 0.04515 0.04574 2.22801 D11 -1.95834 0.00010 0.00000 0.03939 0.03957 -1.91877 D12 0.04113 0.00005 0.00000 0.03595 0.03589 0.07702 D13 -2.10146 0.00004 0.00000 0.04168 0.04206 -2.05940 D14 0.04113 0.00005 0.00000 0.03592 0.03588 0.07701 D15 2.04059 0.00001 0.00000 0.03247 0.03221 2.07280 D16 0.00263 0.00001 0.00000 0.00599 0.00599 0.00862 D17 -3.13683 0.00001 0.00000 0.00112 0.00062 -3.13621 D18 3.13779 0.00000 0.00000 0.00488 0.00521 -3.14018 D19 -0.00166 0.00000 0.00000 0.00001 -0.00016 -0.00182 D20 0.01212 0.00002 0.00000 0.01415 0.01387 0.02600 D21 -3.13156 0.00002 0.00000 0.01586 0.01568 -3.11588 D22 -3.13157 0.00002 0.00000 0.01920 0.01876 -3.11280 D23 0.00794 0.00003 0.00000 0.02092 0.02057 0.02850 D24 0.00267 0.00001 0.00000 -0.00016 -0.00023 0.00244 D25 3.13783 0.00000 0.00000 -0.00120 -0.00093 3.13690 D26 -3.13680 0.00000 0.00000 -0.00163 -0.00202 -3.13882 D27 -0.00164 0.00000 0.00000 -0.00267 -0.00272 -0.00436 D28 -0.02887 -0.00005 0.00000 -0.03034 -0.02978 -0.05865 D29 -2.18358 -0.00014 0.00000 -0.07684 -0.07470 -2.25828 D30 2.12633 0.00008 0.00000 0.03655 0.03526 2.16159 D31 3.11894 -0.00005 0.00000 -0.02983 -0.02966 3.08927 D32 0.96423 -0.00014 0.00000 -0.07633 -0.07458 0.88965 D33 -1.00905 0.00008 0.00000 0.03706 0.03538 -0.97367 Item Value Threshold Converged? Maximum Force 0.000651 0.000450 NO RMS Force 0.000125 0.000300 YES Maximum Displacement 0.176993 0.001800 NO RMS Displacement 0.058995 0.001200 NO Predicted change in Energy=-1.574686D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.212099 0.782834 -0.023320 2 6 0 -0.143111 1.475240 0.016203 3 6 0 -1.249403 0.766368 0.013901 4 6 0 -1.248810 -0.767599 -0.016584 5 6 0 -0.141893 -1.475477 -0.013664 6 6 0 1.212738 -0.781650 0.024134 7 1 0 1.794968 1.230625 0.790913 8 1 0 -0.084070 2.564007 0.038456 9 1 0 -0.081453 -2.564212 -0.030225 10 1 0 1.792341 -1.227724 -0.793538 11 1 0 -2.262233 -1.158021 -0.039614 12 1 0 -2.263113 1.156221 0.035277 13 1 0 1.729288 -1.192439 0.904699 14 1 0 1.724468 1.192711 -0.906962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522361 0.000000 3 C 2.461839 1.313921 0.000000 4 C 2.908601 2.500795 1.534270 0.000000 5 C 2.633127 2.950869 2.500642 1.313913 0.000000 6 C 1.565204 2.632859 2.908368 2.461925 1.522449 7 H 1.096918 2.101467 3.176079 3.729549 3.423706 8 H 2.203736 1.090593 2.142453 3.529765 4.040234 9 H 3.588320 4.040190 3.529705 2.142598 1.090537 10 H 2.229856 3.421647 3.725664 3.172377 2.100202 11 H 3.979720 3.380512 2.175308 1.086271 2.144130 12 H 3.495705 2.143955 1.086300 2.175449 3.380503 13 H 2.242857 3.378138 3.674649 3.146160 2.103525 14 H 1.100611 2.102358 3.142239 3.670963 3.376464 6 7 8 9 10 6 C 0.000000 7 H 2.230738 0.000000 8 H 3.588222 2.423816 0.000000 9 H 2.203500 4.312309 5.128679 0.000000 10 H 1.097045 2.924717 4.311654 2.424861 0.000000 11 H 3.495875 4.780825 4.313233 2.594852 4.124661 12 H 3.979574 4.128503 2.594243 4.313415 4.776697 13 H 1.100439 2.426624 4.260227 2.456548 1.699773 14 H 2.242077 1.699761 2.458675 4.259634 2.424041 11 12 13 14 11 H 0.000000 12 H 2.315454 0.000000 13 H 4.101847 4.712893 0.000000 14 H 4.708717 4.097554 2.995177 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.783222 1.207234 0.027104 2 6 0 1.475246 -0.148228 -0.010449 3 6 0 0.765936 -1.254241 -0.011519 4 6 0 -0.768138 -1.253060 0.012972 5 6 0 -1.475565 -0.145862 0.007887 6 6 0 -0.781064 1.208516 -0.026463 7 1 0 1.234421 1.790367 -0.785057 8 1 0 2.564114 -0.089605 -0.028415 9 1 0 -2.564332 -0.085001 0.020227 10 1 0 -1.230102 1.787852 0.789773 11 1 0 -1.159045 -2.266340 0.033926 12 1 0 1.155471 -2.268093 -0.031921 13 1 0 -1.188206 1.725704 -0.908347 14 1 0 1.189844 1.718962 0.912619 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1078216 4.7742004 2.5408129 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 216.3684755581 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 9.94D-04 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\exercise 2\cyclohexane opt freq min B.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.707406 0.000160 0.000348 -0.706807 Ang= 89.95 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066706. 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) = -233.406063134 A.U. after 12 cycles NFock= 12 Conv=0.27D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000126987 0.008509223 0.000166760 2 6 0.026339289 0.000201764 0.000124967 3 6 -0.026383233 -0.044596553 -0.000081599 4 6 -0.026405302 0.044618811 0.000001326 5 6 0.026386289 -0.000112055 0.000117399 6 6 -0.000113241 -0.008529997 -0.000458606 7 1 0.002747901 -0.006852262 0.004979647 8 1 -0.006305248 -0.001461527 -0.000116097 9 1 -0.006333355 0.001417330 -0.000035613 10 1 0.002781098 0.006843936 -0.004874934 11 1 0.002494305 -0.009684274 -0.000050082 12 1 0.002493919 0.009649060 0.000109456 13 1 0.001197063 0.008481665 0.003893699 14 1 0.001227500 -0.008485119 -0.003776322 ------------------------------------------------------------------- Cartesian Forces: Max 0.044618811 RMS 0.013386057 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029309116 RMS 0.007135155 Search for a local minimum. Step number 9 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 6 7 5 9 8 ITU= 0 0 0 -1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.98568. Iteration 1 RMS(Cart)= 0.05812022 RMS(Int)= 0.00312913 Iteration 2 RMS(Cart)= 0.00319301 RMS(Int)= 0.00001329 Iteration 3 RMS(Cart)= 0.00000334 RMS(Int)= 0.00001278 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001278 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87685 0.00030 -0.02096 0.00000 -0.02096 2.85588 R2 2.95781 -0.01375 -0.01012 0.00000 -0.01012 2.94769 R3 2.07287 0.00236 0.00401 0.00000 0.00401 2.07688 R4 2.07985 0.00044 -0.00225 0.00000 -0.00225 2.07760 R5 2.48295 0.02316 0.04798 0.00000 0.04798 2.53093 R6 2.06092 -0.00180 -0.00375 0.00000 -0.00375 2.05717 R7 2.89935 -0.02931 -0.12620 0.00000 -0.12621 2.77315 R8 2.05281 0.00114 0.00240 0.00000 0.00240 2.05521 R9 2.48293 0.02316 0.04801 0.00000 0.04800 2.53094 R10 2.05276 0.00115 0.00245 0.00000 0.00245 2.05521 R11 2.87701 0.00027 -0.02112 0.00000 -0.02112 2.85589 R12 2.06082 -0.00177 -0.00365 0.00000 -0.00365 2.05717 R13 2.07312 0.00232 0.00377 0.00000 0.00377 2.07688 R14 2.07953 0.00051 -0.00193 0.00000 -0.00193 2.07760 A1 2.04226 -0.00334 -0.02673 0.00000 -0.02673 2.01553 A2 1.84220 0.00604 0.04857 0.00000 0.04859 1.89079 A3 1.83991 0.00608 0.04882 0.00000 0.04884 1.88875 A4 1.96635 -0.00509 -0.05120 0.00000 -0.05121 1.91514 A5 1.97838 -0.00566 -0.06148 0.00000 -0.06148 1.91689 A6 1.76865 0.00407 0.05840 0.00000 0.05845 1.82710 A7 2.09914 0.00966 0.05036 0.00000 0.05037 2.14951 A8 1.98931 0.00157 0.04473 0.00000 0.04473 2.03404 A9 2.19472 -0.01124 -0.09509 0.00000 -0.09509 2.09963 A10 2.14018 -0.00632 -0.02238 0.00000 -0.02238 2.11780 A11 2.20441 -0.00700 -0.10390 0.00000 -0.10390 2.10051 A12 1.93859 0.01332 0.12628 0.00000 0.12628 2.06488 A13 2.13996 -0.00630 -0.02217 0.00000 -0.02217 2.11779 A14 1.93843 0.01334 0.12646 0.00000 0.12646 2.06488 A15 2.20479 -0.00705 -0.10429 0.00000 -0.10429 2.10051 A16 2.09916 0.00968 0.05034 0.00000 0.05034 2.14950 A17 2.19509 -0.01128 -0.09546 0.00000 -0.09546 2.09963 A18 1.98892 0.00160 0.04512 0.00000 0.04512 2.03404 A19 2.04250 -0.00338 -0.02697 0.00000 -0.02696 2.01554 A20 1.96497 -0.00508 -0.04985 0.00000 -0.04986 1.91511 A21 1.97967 -0.00564 -0.06275 0.00000 -0.06275 1.91692 A22 1.84033 0.00610 0.05042 0.00000 0.05044 1.89077 A23 1.84150 0.00605 0.04725 0.00000 0.04726 1.88876 A24 1.76872 0.00406 0.05833 0.00000 0.05838 1.82710 D1 -0.06449 -0.00004 0.03514 0.00000 0.03513 -0.02936 D2 3.08350 0.00015 0.03495 0.00000 0.03495 3.11846 D3 -2.26733 0.00409 0.08259 0.00000 0.08256 -2.18477 D4 0.88066 0.00428 0.08241 0.00000 0.08239 0.96304 D5 2.15250 -0.00492 -0.02576 0.00000 -0.02575 2.12675 D6 -0.98269 -0.00473 -0.02595 0.00000 -0.02592 -1.00862 D7 0.08800 -0.00048 -0.04762 0.00000 -0.04763 0.04037 D8 2.22441 0.00082 -0.04153 0.00000 -0.04154 2.18287 D9 -2.06298 -0.00109 -0.03791 0.00000 -0.03791 -2.10090 D10 2.22801 0.00074 -0.04509 0.00000 -0.04510 2.18291 D11 -1.91877 0.00204 -0.03900 0.00000 -0.03900 -1.95777 D12 0.07702 0.00014 -0.03538 0.00000 -0.03538 0.04164 D13 -2.05940 -0.00116 -0.04145 0.00000 -0.04146 -2.10086 D14 0.07701 0.00013 -0.03537 0.00000 -0.03537 0.04164 D15 2.07280 -0.00177 -0.03175 0.00000 -0.03174 2.04106 D16 0.00862 -0.00024 -0.00590 0.00000 -0.00590 0.00272 D17 -3.13621 0.00000 -0.00061 0.00000 -0.00060 -3.13681 D18 -3.14018 -0.00039 -0.00514 0.00000 -0.00514 3.13786 D19 -0.00182 -0.00015 0.00016 0.00000 0.00016 -0.00166 D20 0.02600 0.00014 -0.01367 0.00000 -0.01367 0.01233 D21 -3.11588 -0.00006 -0.01545 0.00000 -0.01545 -3.13133 D22 -3.11280 -0.00004 -0.01850 0.00000 -0.01849 -3.13129 D23 0.02850 -0.00024 -0.02027 0.00000 -0.02027 0.00823 D24 0.00244 -0.00020 0.00022 0.00000 0.00022 0.00266 D25 3.13690 -0.00035 0.00091 0.00000 0.00091 3.13781 D26 -3.13882 0.00002 0.00199 0.00000 0.00200 -3.13682 D27 -0.00436 -0.00012 0.00269 0.00000 0.00269 -0.00168 D28 -0.05865 -0.00006 0.02935 0.00000 0.02935 -0.02931 D29 -2.25828 0.00403 0.07363 0.00000 0.07360 -2.18468 D30 2.16159 -0.00497 -0.03476 0.00000 -0.03474 2.12685 D31 3.08927 0.00012 0.02924 0.00000 0.02924 3.11851 D32 0.88965 0.00421 0.07351 0.00000 0.07349 0.96314 D33 -0.97367 -0.00479 -0.03487 0.00000 -0.03485 -1.00852 Item Value Threshold Converged? Maximum Force 0.029309 0.000450 NO RMS Force 0.007135 0.000300 NO Maximum Displacement 0.174564 0.001800 NO RMS Displacement 0.058151 0.001200 NO Predicted change in Energy=-1.226674D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.228053 0.780405 -0.010811 2 6 0 -0.136219 1.430285 0.007917 3 6 0 -1.279776 0.733125 0.007752 4 6 0 -1.279119 -0.734280 -0.007592 5 6 0 -0.134931 -1.430412 -0.007897 6 6 0 1.228757 -0.779297 0.010597 7 1 0 1.805181 1.163421 0.842481 8 1 0 -0.156504 2.518674 0.015916 9 1 0 -0.154236 -2.518817 -0.015842 10 1 0 1.806054 -1.161771 -0.842825 11 1 0 -2.236378 -1.250396 -0.016849 12 1 0 -2.237500 1.248378 0.017165 13 1 0 1.769822 -1.139898 0.897129 14 1 0 1.768613 1.141467 -0.897465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511269 0.000000 3 C 2.508343 1.339312 0.000000 4 C 2.929197 2.447816 1.467485 0.000000 5 C 2.597200 2.860741 2.447816 1.339315 0.000000 6 C 1.559849 2.597195 2.929192 2.508346 1.511271 7 H 1.099038 2.129964 3.224730 3.719785 3.348902 8 H 2.222452 1.088607 2.109501 3.441298 3.949217 9 H 3.577096 3.949215 3.441297 2.109503 1.088606 10 H 2.190520 3.348872 3.719738 3.224694 2.129952 11 H 4.015778 3.405486 2.202283 1.087569 2.109162 12 H 3.497119 2.109160 1.087571 2.202281 3.405486 13 H 2.192130 3.321074 3.687716 3.206102 2.128745 14 H 1.099421 2.128736 3.206062 3.687678 3.321050 6 7 8 9 10 6 C 0.000000 7 H 2.190535 0.000000 8 H 3.577092 2.523515 0.000000 9 H 2.222454 4.258510 5.037592 0.000000 10 H 1.099039 2.871719 4.258491 2.523531 0.000000 11 H 3.497120 4.785306 4.304979 2.438075 4.126905 12 H 4.015775 4.126939 2.438073 4.304978 4.785261 13 H 1.099419 2.304238 4.227578 2.537111 1.740469 14 H 2.192112 1.740468 2.537132 4.227563 2.304190 11 12 13 14 11 H 0.000000 12 H 2.499006 0.000000 13 H 4.110621 4.747297 0.000000 14 H 4.747257 4.110586 2.902619 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.225579 -0.779778 0.012612 2 6 0 -0.138378 -1.430368 -0.004421 3 6 0 -1.282274 -0.733766 -0.005871 4 6 0 -1.282332 0.733672 0.005886 5 6 0 -0.138484 1.430360 0.004400 6 6 0 1.225521 0.779866 -0.012609 7 1 0 1.802828 -1.164598 -0.839786 8 1 0 -0.158132 -2.518783 -0.009758 9 1 0 -0.158318 2.518772 0.009686 10 1 0 1.802696 1.164707 0.839831 11 1 0 -2.239842 1.249342 0.013956 12 1 0 -2.239748 -1.249508 -0.013950 13 1 0 1.766341 1.138563 -0.900062 14 1 0 1.766383 -1.138409 0.900103 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0057840 4.9563829 2.5679336 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.0941793797 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.02D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Lowest energy guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\exercise 2\cyclohexane opt freq min B.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000006 0.000002 -0.000016 Ang= 0.00 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.707418 -0.000157 -0.000342 0.706796 Ang= -89.95 deg. Keep R1 ints in memory in canonical form, NReq=17066706. 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) = -233.415895165 A.U. after 6 cycles NFock= 6 Conv=0.95D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000412969 0.000381999 -0.000013513 2 6 0.000348362 -0.000014476 0.000074464 3 6 -0.000337796 -0.000435377 -0.000072652 4 6 -0.000332976 0.000433297 0.000073649 5 6 0.000345496 0.000018945 -0.000073138 6 6 -0.000413190 -0.000383912 0.000010267 7 1 0.000221226 0.000104885 -0.000098967 8 1 0.000090917 0.000062808 0.000058662 9 1 0.000091087 -0.000063690 -0.000059715 10 1 0.000222147 -0.000105518 0.000100082 11 1 0.000019076 -0.000020230 -0.000021369 12 1 0.000020021 0.000020070 0.000021171 13 1 0.000069219 -0.000070510 0.000074334 14 1 0.000069381 0.000071707 -0.000073276 ------------------------------------------------------------------- Cartesian Forces: Max 0.000435377 RMS 0.000201479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000418464 RMS 0.000103522 Search for a local minimum. Step number 10 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 3 4 6 7 5 9 8 10 ITU= 0 0 0 0 -1 1 1 1 1 0 Use linear search instead of GDIIS. DSYEVD-2 returned Info= 73 IAlg= 4 N= 36 NDim= 36 NE2= 22326253 trying DSYEV. Eigenvalues --- -0.00154 0.00292 0.01282 0.01449 0.01647 Eigenvalues --- 0.02009 0.02034 0.02360 0.03453 0.03508 Eigenvalues --- 0.05322 0.09712 0.09951 0.10057 0.11665 Eigenvalues --- 0.12539 0.15503 0.16000 0.16000 0.20119 Eigenvalues --- 0.21933 0.22000 0.29357 0.29687 0.31399 Eigenvalues --- 0.32374 0.32475 0.32520 0.32526 0.34891 Eigenvalues --- 0.34955 0.35061 0.35070 0.36297 0.54276 Eigenvalues --- 0.55544 RFO step: Lambda=-1.58183938D-03 EMin=-1.53604215D-03 I= 1 Eig= -1.54D-03 Dot1= -1.16D-04 I= 1 Stepn= -4.33D-01 RXN= 4.33D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.16D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 4.33D-01 in eigenvector direction(s). Step.Grad= -1.92D-06. Quartic linear search produced a step of -0.00230. Iteration 1 RMS(Cart)= 0.04950615 RMS(Int)= 0.00135201 Iteration 2 RMS(Cart)= 0.00159082 RMS(Int)= 0.00035515 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00035515 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85588 -0.00017 0.00000 0.00103 0.00087 2.85676 R2 2.94769 0.00042 0.00000 0.00605 0.00570 2.95339 R3 2.07688 0.00008 0.00000 -0.00078 -0.00078 2.07610 R4 2.07760 0.00012 0.00000 0.00072 0.00072 2.07832 R5 2.53093 0.00037 0.00000 0.00184 0.00202 2.53295 R6 2.05717 0.00006 0.00000 0.00099 0.00099 2.05816 R7 2.77315 -0.00023 0.00000 -0.00169 -0.00134 2.77181 R8 2.05521 -0.00001 0.00000 -0.00009 -0.00009 2.05512 R9 2.53094 0.00037 0.00000 0.00177 0.00195 2.53289 R10 2.05521 -0.00001 0.00000 -0.00008 -0.00008 2.05512 R11 2.85589 -0.00017 0.00000 0.00100 0.00084 2.85673 R12 2.05717 0.00006 0.00000 0.00098 0.00098 2.05815 R13 2.07688 0.00008 0.00000 -0.00080 -0.00080 2.07608 R14 2.07760 0.00012 0.00000 0.00070 0.00070 2.07830 A1 2.01553 -0.00004 0.00000 -0.00354 -0.00496 2.01057 A2 1.89079 0.00003 0.00000 0.01679 0.01735 1.90814 A3 1.88875 0.00003 0.00000 0.01113 0.01149 1.90024 A4 1.91514 0.00003 0.00000 -0.00358 -0.00324 1.91189 A5 1.91689 0.00004 0.00000 -0.00107 -0.00064 1.91625 A6 1.82710 -0.00009 0.00000 -0.02130 -0.02156 1.80554 A7 2.14951 0.00006 0.00000 0.00309 0.00221 2.15172 A8 2.03404 -0.00013 0.00000 -0.00811 -0.00774 2.02629 A9 2.09963 0.00006 0.00000 0.00493 0.00529 2.10492 A10 2.11780 -0.00002 0.00000 -0.00149 -0.00182 2.11598 A11 2.10051 -0.00002 0.00000 0.00372 0.00387 2.10438 A12 2.06488 0.00004 0.00000 -0.00224 -0.00208 2.06280 A13 2.11779 -0.00002 0.00000 -0.00146 -0.00179 2.11600 A14 2.06488 0.00004 0.00000 -0.00229 -0.00214 2.06275 A15 2.10051 -0.00002 0.00000 0.00374 0.00389 2.10440 A16 2.14950 0.00006 0.00000 0.00310 0.00223 2.15173 A17 2.09963 0.00006 0.00000 0.00494 0.00530 2.10492 A18 2.03404 -0.00013 0.00000 -0.00814 -0.00777 2.02627 A19 2.01554 -0.00004 0.00000 -0.00353 -0.00496 2.01058 A20 1.91511 0.00003 0.00000 -0.00347 -0.00313 1.91198 A21 1.91692 0.00004 0.00000 -0.00123 -0.00080 1.91612 A22 1.89077 0.00003 0.00000 0.01693 0.01748 1.90825 A23 1.88876 0.00003 0.00000 0.01105 0.01142 1.90018 A24 1.82710 -0.00009 0.00000 -0.02132 -0.02158 1.80551 D1 -0.02936 -0.00005 0.00000 -0.07999 -0.08003 -0.10939 D2 3.11846 -0.00004 0.00000 -0.06181 -0.06184 3.05662 D3 -2.18477 -0.00008 0.00000 -0.08603 -0.08596 -2.27072 D4 0.96304 -0.00007 0.00000 -0.06785 -0.06777 0.89528 D5 2.12675 0.00000 0.00000 -0.07513 -0.07533 2.05142 D6 -1.00862 0.00001 0.00000 -0.05695 -0.05714 -1.06576 D7 0.04037 0.00006 0.00000 0.10999 0.10979 0.15016 D8 2.18287 0.00010 0.00000 0.12712 0.12687 2.30974 D9 -2.10090 0.00002 0.00000 0.09887 0.09889 -2.00200 D10 2.18291 0.00010 0.00000 0.12685 0.12660 2.30951 D11 -1.95777 0.00013 0.00000 0.14397 0.14369 -1.81409 D12 0.04164 0.00005 0.00000 0.11573 0.11571 0.15735 D13 -2.10086 0.00002 0.00000 0.09865 0.09868 -2.00218 D14 0.04164 0.00005 0.00000 0.11578 0.11576 0.15740 D15 2.04106 -0.00002 0.00000 0.08754 0.08778 2.12884 D16 0.00272 0.00001 0.00000 0.00741 0.00745 0.01017 D17 -3.13681 0.00000 0.00000 0.01422 0.01431 -3.12250 D18 3.13786 0.00000 0.00000 -0.01147 -0.01157 3.12629 D19 -0.00166 0.00000 0.00000 -0.00467 -0.00471 -0.00638 D20 0.01233 0.00002 0.00000 0.03351 0.03357 0.04590 D21 -3.13133 0.00002 0.00000 0.02703 0.02706 -3.10427 D22 -3.13129 0.00002 0.00000 0.02685 0.02688 -3.10441 D23 0.00823 0.00002 0.00000 0.02036 0.02037 0.02861 D24 0.00266 0.00001 0.00000 0.00746 0.00750 0.01016 D25 3.13781 0.00000 0.00000 -0.01122 -0.01132 3.12649 D26 -3.13682 0.00000 0.00000 0.01408 0.01417 -3.12265 D27 -0.00168 0.00000 0.00000 -0.00460 -0.00465 -0.00632 D28 -0.02931 -0.00005 0.00000 -0.08004 -0.08007 -0.10938 D29 -2.18468 -0.00008 0.00000 -0.08633 -0.08625 -2.27093 D30 2.12685 0.00000 0.00000 -0.07543 -0.07564 2.05121 D31 3.11851 -0.00004 0.00000 -0.06205 -0.06208 3.05643 D32 0.96314 -0.00007 0.00000 -0.06835 -0.06826 0.89487 D33 -1.00852 0.00000 0.00000 -0.05745 -0.05764 -1.06617 Item Value Threshold Converged? Maximum Force 0.000418 0.000450 YES RMS Force 0.000104 0.000300 YES Maximum Displacement 0.158180 0.001800 NO RMS Displacement 0.049615 0.001200 NO Predicted change in Energy=-2.525562D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.224582 0.781061 -0.037938 2 6 0 -0.139728 1.428267 0.033589 3 6 0 -1.285172 0.732155 0.030875 4 6 0 -1.284499 -0.733333 -0.030579 5 6 0 -0.138456 -1.428390 -0.033560 6 6 0 1.225282 -0.779977 0.037635 7 1 0 1.862249 1.187865 0.758847 8 1 0 -0.152549 2.516867 0.065164 9 1 0 -0.150287 -2.516987 -0.065316 10 1 0 1.863275 -1.186297 -0.759120 11 1 0 -2.242724 -1.246440 -0.065755 12 1 0 -2.243841 1.244421 0.066140 13 1 0 1.727377 -1.107837 0.959560 14 1 0 1.726309 1.109508 -0.959867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511732 0.000000 3 C 2.511174 1.340381 0.000000 4 C 2.930688 2.446862 1.466776 0.000000 5 C 2.596067 2.857447 2.446848 1.340346 0.000000 6 C 1.562866 2.596076 2.930694 2.511140 1.511717 7 H 1.098624 2.142826 3.262495 3.770440 3.387554 8 H 2.218140 1.089134 2.114050 3.443004 3.946518 9 H 3.573252 3.946507 3.442984 2.114016 1.089124 10 H 2.190554 3.387677 3.770580 3.262580 2.142889 11 H 4.016683 3.403897 2.200245 1.087525 2.112365 12 H 3.500785 2.112380 1.087523 2.200274 3.403896 13 H 2.194479 3.282579 3.650134 3.192495 2.137843 14 H 1.099800 2.137909 3.192645 3.650288 3.282731 6 7 8 9 10 6 C 0.000000 7 H 2.190497 0.000000 8 H 3.573284 2.511345 0.000000 9 H 2.218105 4.295983 5.035545 0.000000 10 H 1.098613 2.817955 4.296093 2.511281 0.000000 11 H 3.500762 4.843202 4.306791 2.447975 4.164565 12 H 4.016692 4.164495 2.447983 4.306790 4.843330 13 H 1.099790 2.308403 4.180017 2.561581 1.725829 14 H 2.194583 1.725862 2.561534 4.180107 2.308631 11 12 13 14 11 H 0.000000 12 H 2.494350 0.000000 13 H 4.102704 4.701264 0.000000 14 H 4.701398 4.102802 2.932716 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.224900 -0.780012 0.046933 2 6 0 -0.139123 -1.428630 -0.016857 3 6 0 -1.284884 -0.733055 -0.022161 4 6 0 -1.284872 0.733053 0.022135 5 6 0 -0.139146 1.428617 0.016849 6 6 0 1.224880 0.780035 -0.046907 7 1 0 1.862665 -1.195825 -0.745108 8 1 0 -0.151452 -2.517531 -0.035686 9 1 0 -0.151469 2.517505 0.035862 10 1 0 1.862775 1.195943 0.744965 11 1 0 -2.243326 1.246100 0.051412 12 1 0 -2.243323 -1.246134 -0.051318 13 1 0 1.726725 1.097309 -0.972664 14 1 0 1.726876 -1.097417 0.972587 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0135680 4.9390151 2.5664674 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 216.9871460739 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.05D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\exercise 2\cyclohexane opt freq min B.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.002017 -0.000005 0.000016 Ang= 0.23 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066706. 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) = -233.415962376 A.U. after 11 cycles NFock= 11 Conv=0.38D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001183801 -0.002386831 -0.000219773 2 6 0.001773522 0.001358377 0.000068378 3 6 0.000974067 -0.000044743 -0.000366689 4 6 0.000932877 0.000069081 0.000363518 5 6 0.001804754 -0.001376517 -0.000092502 6 6 0.001183602 0.002401869 0.000242977 7 1 -0.001330474 0.000147512 0.001286663 8 1 -0.000848540 -0.000246764 0.000271034 9 1 -0.000850720 0.000238617 -0.000265674 10 1 -0.001335231 -0.000148412 -0.001297399 11 1 0.000276268 -0.000412023 -0.000129690 12 1 0.000274042 0.000408985 0.000134593 13 1 -0.002015345 -0.000126706 0.001714949 14 1 -0.002022625 0.000117555 -0.001710385 ------------------------------------------------------------------- Cartesian Forces: Max 0.002401869 RMS 0.001089313 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001762115 RMS 0.000719822 Search for a local minimum. Step number 11 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 4 6 7 5 9 8 10 11 ITU= 0 0 0 0 0 -1 1 1 1 1 0 Eigenvalues --- 0.00001 0.01282 0.01446 0.01656 0.02012 Eigenvalues --- 0.02035 0.02362 0.03449 0.03490 0.05332 Eigenvalues --- 0.08603 0.09849 0.09922 0.10286 0.12541 Eigenvalues --- 0.13826 0.15995 0.16000 0.16112 0.21831 Eigenvalues --- 0.21999 0.24961 0.30959 0.31382 0.32223 Eigenvalues --- 0.32519 0.32526 0.32582 0.34206 0.34954 Eigenvalues --- 0.35058 0.35069 0.35442 0.47770 0.54252 Eigenvalues --- 0.61378 Eigenvalue 1 is 5.54D-06 Eigenvector: D11 D10 D8 D14 D12 1 -0.31262 -0.28381 -0.28350 -0.26944 -0.26932 D7 D13 D9 D15 D3 1 -0.25469 -0.24063 -0.24020 -0.22614 0.19702 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 RFO step: Lambda=-6.32984773D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.04948 0.95052 Iteration 1 RMS(Cart)= 0.11807469 RMS(Int)= 0.13932298 Iteration 2 RMS(Cart)= 0.09752846 RMS(Int)= 0.04462970 Iteration 3 RMS(Cart)= 0.03869331 RMS(Int)= 0.00842311 Iteration 4 RMS(Cart)= 0.00127819 RMS(Int)= 0.00832568 Iteration 5 RMS(Cart)= 0.00000181 RMS(Int)= 0.00832568 Iteration 6 RMS(Cart)= 0.00000001 RMS(Int)= 0.00832568 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85676 -0.00159 -0.00083 0.00670 0.00203 2.85879 R2 2.95339 -0.00127 -0.00542 0.01879 0.00498 2.95837 R3 2.07610 0.00022 0.00074 -0.00716 -0.00642 2.06968 R4 2.07832 0.00055 -0.00068 -0.00021 -0.00089 2.07743 R5 2.53295 -0.00092 -0.00192 0.00446 0.00694 2.53989 R6 2.05816 -0.00023 -0.00095 0.00332 0.00237 2.06054 R7 2.77181 0.00063 0.00127 -0.00062 0.00921 2.78102 R8 2.05512 -0.00004 0.00009 -0.00050 -0.00041 2.05471 R9 2.53289 -0.00088 -0.00185 0.00416 0.00683 2.53972 R10 2.05512 -0.00004 0.00008 -0.00049 -0.00042 2.05471 R11 2.85673 -0.00158 -0.00080 0.00659 0.00207 2.85881 R12 2.05815 -0.00022 -0.00093 0.00321 0.00228 2.06043 R13 2.07608 0.00022 0.00076 -0.00729 -0.00653 2.06955 R14 2.07830 0.00056 -0.00067 -0.00028 -0.00095 2.07735 A1 2.01057 0.00082 0.00471 -0.03249 -0.06036 1.95022 A2 1.90814 -0.00112 -0.01649 0.07834 0.07398 1.98212 A3 1.90024 -0.00112 -0.01092 0.04304 0.04099 1.94123 A4 1.91189 0.00004 0.00308 -0.00995 0.00534 1.91723 A5 1.91625 0.00020 0.00061 0.00267 0.01193 1.92818 A6 1.80554 0.00120 0.02049 -0.08695 -0.07144 1.73410 A7 2.15172 -0.00129 -0.00210 -0.00060 -0.02349 2.12822 A8 2.02629 0.00153 0.00736 -0.02465 -0.00852 2.01777 A9 2.10492 -0.00024 -0.00503 0.02303 0.02690 2.13182 A10 2.11598 0.00046 0.00173 -0.00856 -0.01454 2.10144 A11 2.10438 -0.00074 -0.00368 0.01872 0.01873 2.12310 A12 2.06280 0.00028 0.00198 -0.01044 -0.00479 2.05800 A13 2.11600 0.00045 0.00170 -0.00843 -0.01432 2.10168 A14 2.06275 0.00028 0.00203 -0.01068 -0.00509 2.05766 A15 2.10440 -0.00074 -0.00370 0.01881 0.01869 2.12309 A16 2.15173 -0.00130 -0.00212 -0.00046 -0.02314 2.12859 A17 2.10492 -0.00024 -0.00504 0.02303 0.02679 2.13172 A18 2.02627 0.00154 0.00738 -0.02475 -0.00871 2.01756 A19 2.01058 0.00082 0.00471 -0.03239 -0.06012 1.95046 A20 1.91198 0.00004 0.00298 -0.01050 0.00462 1.91661 A21 1.91612 0.00021 0.00076 0.00300 0.01239 1.92851 A22 1.90825 -0.00112 -0.01662 0.07806 0.07351 1.98176 A23 1.90018 -0.00112 -0.01085 0.04356 0.04155 1.94173 A24 1.80551 0.00120 0.02052 -0.08708 -0.07154 1.73397 D1 -0.10939 -0.00013 0.07607 -0.46432 -0.38390 -0.49329 D2 3.05662 -0.00018 0.05878 -0.36056 -0.29927 2.75735 D3 -2.27072 0.00010 0.08170 -0.48993 -0.40320 -2.67393 D4 0.89528 0.00006 0.06441 -0.38617 -0.31857 0.57671 D5 2.05142 -0.00015 0.07160 -0.45016 -0.38089 1.67053 D6 -1.06576 -0.00020 0.05431 -0.34641 -0.29626 -1.36202 D7 0.15016 0.00033 -0.10435 0.63364 0.52351 0.67367 D8 2.30974 -0.00052 -0.12059 0.70506 0.57942 2.88916 D9 -2.00200 0.00104 -0.09400 0.59726 0.50347 -1.49853 D10 2.30951 -0.00051 -0.12034 0.70581 0.58041 2.88993 D11 -1.81409 -0.00136 -0.13658 0.77724 0.63632 -1.17777 D12 0.15735 0.00020 -0.10998 0.66944 0.56037 0.71772 D13 -2.00218 0.00105 -0.09379 0.59830 0.50472 -1.49747 D14 0.15740 0.00020 -0.11003 0.66972 0.56062 0.71802 D15 2.12884 0.00176 -0.08344 0.56192 0.48467 2.61351 D16 0.01017 0.00003 -0.00708 0.04436 0.03787 0.04803 D17 -3.12250 -0.00004 -0.01360 0.08200 0.06817 -3.05433 D18 3.12629 0.00010 0.01100 -0.06455 -0.05283 3.07347 D19 -0.00638 0.00003 0.00448 -0.02690 -0.02252 -0.02890 D20 0.04590 0.00001 -0.03191 0.19604 0.16207 0.20797 D21 -3.10427 0.00007 -0.02572 0.15594 0.12941 -2.97486 D22 -3.10441 0.00008 -0.02555 0.15941 0.13300 -2.97141 D23 0.02861 0.00014 -0.01936 0.11931 0.10033 0.12894 D24 0.01016 0.00004 -0.00713 0.03939 0.03289 0.04305 D25 3.12649 0.00010 0.01076 -0.06881 -0.05731 3.06918 D26 -3.12265 -0.00003 -0.01347 0.08059 0.06693 -3.05572 D27 -0.00632 0.00003 0.00442 -0.02761 -0.02327 -0.02960 D28 -0.10938 -0.00014 0.07611 -0.45963 -0.37921 -0.48859 D29 -2.27093 0.00010 0.08199 -0.48435 -0.39737 -2.66830 D30 2.05121 -0.00015 0.07189 -0.44455 -0.37500 1.67621 D31 3.05643 -0.00018 0.05901 -0.35656 -0.29504 2.76139 D32 0.89487 0.00006 0.06489 -0.38128 -0.31320 0.58168 D33 -1.06617 -0.00019 0.05479 -0.34148 -0.29083 -1.35700 Item Value Threshold Converged? Maximum Force 0.001762 0.000450 NO RMS Force 0.000720 0.000300 NO Maximum Displacement 0.852714 0.001800 NO RMS Displacement 0.242932 0.001200 NO Predicted change in Energy=-2.030779D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.201366 0.764736 -0.169600 2 6 0 -0.124951 1.411776 0.163275 3 6 0 -1.277681 0.720875 0.144569 4 6 0 -1.276771 -0.721640 -0.146814 5 6 0 -0.123830 -1.412102 -0.161655 6 6 0 1.202227 -0.763606 0.169455 7 1 0 2.058315 1.252007 0.307611 8 1 0 -0.098024 2.491361 0.313999 9 1 0 -0.096417 -2.492164 -0.308406 10 1 0 2.058696 -1.249660 -0.309695 11 1 0 -2.235434 -1.208612 -0.308235 12 1 0 -2.236785 1.206971 0.306014 13 1 0 1.472216 -0.923998 1.222933 14 1 0 1.468890 0.924940 -1.223775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512806 0.000000 3 C 2.499260 1.344054 0.000000 4 C 2.889810 2.444240 1.471651 0.000000 5 C 2.548496 2.842510 2.444328 1.343961 0.000000 6 C 1.565500 2.548279 2.890372 2.499445 1.512815 7 H 1.095228 2.193856 3.381945 3.901869 3.475550 8 H 2.214389 1.090389 2.134225 3.453284 3.932422 9 H 3.508690 3.932435 3.453143 2.134035 1.090331 10 H 2.193725 3.474946 3.901382 3.380929 2.193564 11 H 3.965466 3.397483 2.201191 1.087305 2.126445 12 H 3.498952 2.126539 1.087306 2.201414 3.397475 13 H 2.205523 3.021532 3.380889 3.078000 2.168569 14 H 1.099327 2.168235 3.075331 3.377829 3.021030 6 7 8 9 10 6 C 0.000000 7 H 2.194236 0.000000 8 H 3.508043 2.487134 0.000000 9 H 2.214213 4.363618 5.022242 0.000000 10 H 1.095158 2.576704 4.362989 2.487636 0.000000 11 H 3.499105 4.987002 4.318043 2.494575 4.294327 12 H 3.965934 4.295336 2.494799 4.317672 4.986511 13 H 1.099288 2.432350 3.867363 2.695321 1.673011 14 H 2.205309 1.673182 2.696970 3.868421 2.431521 11 12 13 14 11 H 0.000000 12 H 2.492457 0.000000 13 H 4.021461 4.374752 0.000000 14 H 4.371758 4.018933 3.066752 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.201011 -0.753568 0.216452 2 6 0 -0.125608 -1.419042 -0.076475 3 6 0 -1.277931 -0.727626 -0.100528 4 6 0 -1.276231 0.730049 0.101796 5 6 0 -0.122881 1.419450 0.074575 6 6 0 1.202871 0.751090 -0.215740 7 1 0 2.057788 -1.269701 -0.229715 8 1 0 -0.099290 -2.505858 -0.160667 9 1 0 -0.094859 2.506466 0.154787 10 1 0 2.059510 1.265129 0.232930 11 1 0 -2.234643 1.226565 0.232758 12 1 0 -2.237285 -1.222154 -0.232119 13 1 0 1.473220 0.846383 -1.276997 14 1 0 1.468174 -0.848944 1.278548 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0485350 4.9462741 2.6300387 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.5230465015 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.43D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\exercise 2\cyclohexane opt freq min B.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999942 0.010732 0.000071 0.000515 Ang= 1.23 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066706. 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) = -233.415033992 A.U. after 13 cycles NFock= 13 Conv=0.54D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005910621 -0.013516519 0.003652862 2 6 0.006676305 0.007273894 -0.004234342 3 6 0.003505181 -0.003327225 -0.002499988 4 6 0.003290025 0.003379620 0.002605257 5 6 0.006801956 -0.007192276 0.004151210 6 6 0.005914303 0.013544005 -0.003660726 7 1 -0.003518088 0.001416930 0.010198873 8 1 -0.004344424 -0.001231825 0.001589431 9 1 -0.004329010 0.001192135 -0.001667616 10 1 -0.003491531 -0.001474778 -0.010196053 11 1 0.001004263 -0.001418812 -0.001168539 12 1 0.000995107 0.001384767 0.001171447 13 1 -0.009211534 0.003087458 0.006498774 14 1 -0.009203175 -0.003117372 -0.006440591 ------------------------------------------------------------------- Cartesian Forces: Max 0.013544005 RMS 0.005597291 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011582463 RMS 0.003379385 Search for a local minimum. Step number 12 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 6 7 5 9 8 10 12 11 DE= 9.28D-04 DEPred=-2.03D-04 R=-4.57D+00 Trust test=-4.57D+00 RLast= 2.07D+00 DXMaxT set to 8.66D-02 ITU= -1 0 0 0 0 0 -1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.53814. Iteration 1 RMS(Cart)= 0.11023952 RMS(Int)= 0.03264377 Iteration 2 RMS(Cart)= 0.02847878 RMS(Int)= 0.00230837 Iteration 3 RMS(Cart)= 0.00070210 RMS(Int)= 0.00219603 Iteration 4 RMS(Cart)= 0.00000027 RMS(Int)= 0.00219602 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85879 -0.00454 -0.00109 0.00000 -0.00016 2.85863 R2 2.95837 -0.01158 -0.00268 0.00000 -0.00051 2.95786 R3 2.06968 0.00232 0.00345 0.00000 0.00345 2.07313 R4 2.07743 0.00348 0.00048 0.00000 0.00048 2.07791 R5 2.53989 -0.00303 -0.00374 0.00000 -0.00485 2.53505 R6 2.06054 -0.00111 -0.00128 0.00000 -0.00128 2.05926 R7 2.78102 -0.00072 -0.00496 0.00000 -0.00711 2.77391 R8 2.05471 -0.00008 0.00022 0.00000 0.00022 2.05493 R9 2.53972 -0.00291 -0.00368 0.00000 -0.00482 2.53490 R10 2.05471 -0.00008 0.00022 0.00000 0.00022 2.05493 R11 2.85881 -0.00456 -0.00112 0.00000 -0.00021 2.85859 R12 2.06043 -0.00107 -0.00123 0.00000 -0.00123 2.05920 R13 2.06955 0.00238 0.00351 0.00000 0.00351 2.07306 R14 2.07735 0.00352 0.00051 0.00000 0.00051 2.07786 A1 1.95022 0.00411 0.03248 0.00000 0.04120 1.99142 A2 1.98212 -0.00478 -0.03981 0.00000 -0.04283 1.93929 A3 1.94123 -0.00333 -0.02206 0.00000 -0.02470 1.91653 A4 1.91723 -0.00017 -0.00287 0.00000 -0.00609 1.91114 A5 1.92818 -0.00254 -0.00642 0.00000 -0.00891 1.91926 A6 1.73410 0.00670 0.03844 0.00000 0.03983 1.77393 A7 2.12822 -0.00549 0.01264 0.00000 0.01806 2.14628 A8 2.01777 0.00741 0.00459 0.00000 0.00230 2.02006 A9 2.13182 -0.00180 -0.01448 0.00000 -0.01678 2.11504 A10 2.10144 0.00204 0.00782 0.00000 0.00991 2.11135 A11 2.12310 -0.00287 -0.01008 0.00000 -0.01107 2.11203 A12 2.05800 0.00086 0.00258 0.00000 0.00158 2.05959 A13 2.10168 0.00201 0.00771 0.00000 0.00977 2.11145 A14 2.05766 0.00091 0.00274 0.00000 0.00177 2.05943 A15 2.12309 -0.00288 -0.01006 0.00000 -0.01103 2.11206 A16 2.12859 -0.00547 0.01245 0.00000 0.01780 2.14640 A17 2.13172 -0.00180 -0.01442 0.00000 -0.01669 2.11502 A18 2.01756 0.00739 0.00469 0.00000 0.00242 2.01998 A19 1.95046 0.00405 0.03235 0.00000 0.04104 1.99150 A20 1.91661 -0.00015 -0.00249 0.00000 -0.00569 1.91091 A21 1.92851 -0.00248 -0.00667 0.00000 -0.00915 1.91935 A22 1.98176 -0.00477 -0.03956 0.00000 -0.04256 1.93920 A23 1.94173 -0.00334 -0.02236 0.00000 -0.02500 1.91673 A24 1.73397 0.00669 0.03850 0.00000 0.03988 1.77385 D1 -0.49329 0.00174 0.20659 0.00000 0.20586 -0.28743 D2 2.75735 0.00058 0.16105 0.00000 0.16072 2.91806 D3 -2.67393 0.00242 0.21698 0.00000 0.21560 -2.45832 D4 0.57671 0.00127 0.17144 0.00000 0.17046 0.74717 D5 1.67053 -0.00102 0.20497 0.00000 0.20567 1.87620 D6 -1.36202 -0.00218 0.15943 0.00000 0.16053 -1.20149 D7 0.67367 0.00040 -0.28173 0.00000 -0.28099 0.39268 D8 2.88916 -0.00294 -0.31181 0.00000 -0.31084 2.57832 D9 -1.49853 0.00363 -0.27094 0.00000 -0.27134 -1.76988 D10 2.88993 -0.00293 -0.31235 0.00000 -0.31137 2.57855 D11 -1.17777 -0.00626 -0.34243 0.00000 -0.34122 -1.51899 D12 0.71772 0.00030 -0.30156 0.00000 -0.30172 0.41600 D13 -1.49747 0.00362 -0.27161 0.00000 -0.27201 -1.76948 D14 0.71802 0.00028 -0.30169 0.00000 -0.30186 0.41616 D15 2.61351 0.00685 -0.26082 0.00000 -0.26236 2.35115 D16 0.04803 -0.00050 -0.02038 0.00000 -0.02055 0.02748 D17 -3.05433 -0.00153 -0.03668 0.00000 -0.03673 -3.09106 D18 3.07347 0.00128 0.02843 0.00000 0.02832 3.10179 D19 -0.02890 0.00025 0.01212 0.00000 0.01215 -0.01675 D20 0.20797 -0.00115 -0.08722 0.00000 -0.08687 0.12110 D21 -2.97486 -0.00020 -0.06964 0.00000 -0.06953 -3.04440 D22 -2.97141 -0.00024 -0.07157 0.00000 -0.07145 -3.04287 D23 0.12894 0.00071 -0.05399 0.00000 -0.05412 0.07482 D24 0.04305 -0.00041 -0.01770 0.00000 -0.01788 0.02517 D25 3.06918 0.00134 0.03084 0.00000 0.03073 3.09991 D26 -3.05572 -0.00149 -0.03602 0.00000 -0.03607 -3.09180 D27 -0.02960 0.00026 0.01252 0.00000 0.01254 -0.01705 D28 -0.48859 0.00168 0.20407 0.00000 0.20333 -0.28525 D29 -2.66830 0.00238 0.21384 0.00000 0.21247 -2.45583 D30 1.67621 -0.00105 0.20181 0.00000 0.20250 1.87871 D31 2.76139 0.00055 0.15877 0.00000 0.15844 2.91982 D32 0.58168 0.00124 0.16855 0.00000 0.16757 0.74925 D33 -1.35700 -0.00219 0.15651 0.00000 0.15760 -1.19940 Item Value Threshold Converged? Maximum Force 0.011582 0.000450 NO RMS Force 0.003379 0.000300 NO Maximum Displacement 0.484833 0.001800 NO RMS Displacement 0.132679 0.001200 NO Predicted change in Energy=-1.154472D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.216604 0.777157 -0.096821 2 6 0 -0.137945 1.422819 0.094618 3 6 0 -1.285759 0.728557 0.083734 4 6 0 -1.285012 -0.729642 -0.084646 5 6 0 -0.136724 -1.422994 -0.093868 6 6 0 1.217335 -0.776073 0.096623 7 1 0 1.966651 1.228872 0.564173 8 1 0 -0.136325 2.508982 0.182496 9 1 0 -0.134242 -2.509263 -0.180005 10 1 0 1.967185 -1.226925 -0.565121 11 1 0 -2.244254 -1.233101 -0.178849 12 1 0 -2.245431 1.231181 0.178006 13 1 0 1.615857 -1.030703 1.089282 14 1 0 1.613875 1.032017 -1.089948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512723 0.000000 3 C 2.509339 1.341490 0.000000 4 C 2.920389 2.445605 1.467888 0.000000 5 C 2.583055 2.852049 2.445608 1.341413 0.000000 6 C 1.565230 2.583005 2.920541 2.509334 1.512703 7 H 1.097056 2.165045 3.325554 3.850981 3.448130 8 H 2.215322 1.089713 2.121524 3.446669 3.941676 9 H 3.554189 3.941662 3.446597 2.121419 1.089681 10 H 2.190667 3.447893 3.850528 3.324896 2.164938 11 H 4.003174 3.400769 2.199037 1.087423 2.117773 12 H 3.502478 2.117824 1.087423 2.199140 3.400765 13 H 2.198773 3.175681 3.539138 3.143850 2.150646 14 H 1.099582 2.150533 3.142848 3.538025 3.175509 6 7 8 9 10 6 C 0.000000 7 H 2.190864 0.000000 8 H 3.554062 2.491358 0.000000 9 H 2.215227 4.352150 5.031321 0.000000 10 H 1.097018 2.703007 4.352090 2.491726 0.000000 11 H 3.502479 4.934077 4.310118 2.465916 4.229120 12 H 4.003304 4.229748 2.465994 4.310013 4.933625 13 H 1.099558 2.346162 4.052379 2.619175 1.702641 14 H 2.198724 1.702739 2.619874 4.052724 2.345867 11 12 13 14 11 H 0.000000 12 H 2.489986 0.000000 13 H 4.068117 4.566847 0.000000 14 H 4.565744 4.067139 3.000644 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.218231 -0.773078 0.123945 2 6 0 -0.136185 -1.425282 -0.044926 3 6 0 -1.284127 -0.731276 -0.058380 4 6 0 -1.283659 0.731914 0.058970 5 6 0 -0.135498 1.425378 0.044054 6 6 0 1.218694 0.772449 -0.123628 7 1 0 1.968413 -1.247464 -0.520815 8 1 0 -0.134360 -2.513851 -0.094816 9 1 0 -0.133220 2.513992 0.092200 10 1 0 1.968409 1.246276 0.522021 11 1 0 -2.243000 1.238178 0.135461 12 1 0 -2.243700 -1.237063 -0.135110 13 1 0 1.617249 0.992328 -1.124545 14 1 0 1.615469 -0.993024 1.125397 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0270350 4.9319124 2.5824027 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.0752139137 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.18D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Lowest energy guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\exercise 2\cyclohexane opt freq min B.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.004632 0.000031 0.000133 Ang= 0.53 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 -0.006341 -0.000044 -0.000382 Ang= -0.73 deg. Keep R1 ints in memory in canonical form, NReq=17066706. 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) = -233.416225635 A.U. after 10 cycles NFock= 10 Conv=0.31D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002874203 -0.007507663 0.000203095 2 6 0.004741512 0.003887727 -0.000772958 3 6 0.001950223 -0.001200741 -0.001154198 4 6 0.001831371 0.001250848 0.001197919 5 6 0.004820983 -0.003888289 0.000724990 6 6 0.002878058 0.007535465 -0.000180596 7 1 -0.002735426 0.000214218 0.004608080 8 1 -0.002323253 -0.000656828 0.000791561 9 1 -0.002320518 0.000632934 -0.000824725 10 1 -0.002724103 -0.000241640 -0.004620729 11 1 0.000615164 -0.000969780 -0.000479498 12 1 0.000610904 0.000956100 0.000482457 13 1 -0.005109544 0.000645207 0.004484661 14 1 -0.005109573 -0.000657558 -0.004460059 ------------------------------------------------------------------- Cartesian Forces: Max 0.007535465 RMS 0.003033262 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005620938 RMS 0.001876839 Search for a local minimum. Step number 13 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 13 ITU= 0 -1 0 0 0 0 0 -1 1 1 1 1 0 Use linear search instead of GDIIS. DSYEVD-2 returned Info= 73 IAlg= 4 N= 36 NDim= 36 NE2= 22326243 trying DSYEV. Eigenvalues --- 0.00011 0.01288 0.01469 0.01673 0.02022 Eigenvalues --- 0.02034 0.02366 0.03512 0.03523 0.05344 Eigenvalues --- 0.08984 0.09786 0.09804 0.10152 0.12454 Eigenvalues --- 0.14364 0.15968 0.15997 0.16042 0.21402 Eigenvalues --- 0.21998 0.25038 0.29512 0.31314 0.32145 Eigenvalues --- 0.32508 0.32520 0.32527 0.34837 0.34955 Eigenvalues --- 0.35053 0.35069 0.35898 0.54136 0.54876 Eigenvalues --- 0.85870 RFO step: Lambda=-4.51996766D-04 EMin= 1.14519773D-04 Quartic linear search produced a step of 0.02106. Iteration 1 RMS(Cart)= 0.05415747 RMS(Int)= 0.00152925 Iteration 2 RMS(Cart)= 0.00182061 RMS(Int)= 0.00047605 Iteration 3 RMS(Cart)= 0.00000071 RMS(Int)= 0.00047605 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85863 -0.00345 0.00004 0.00113 0.00098 2.85961 R2 2.95786 -0.00562 0.00009 -0.00602 -0.00639 2.95147 R3 2.07313 0.00099 -0.00006 -0.00149 -0.00156 2.07158 R4 2.07791 0.00203 -0.00001 -0.00033 -0.00034 2.07757 R5 2.53505 -0.00171 0.00004 0.00010 0.00038 2.53543 R6 2.05926 -0.00059 0.00002 -0.00019 -0.00017 2.05909 R7 2.77391 0.00058 0.00004 0.00218 0.00267 2.77657 R8 2.05493 -0.00006 0.00000 -0.00002 -0.00002 2.05491 R9 2.53490 -0.00162 0.00004 0.00012 0.00041 2.53531 R10 2.05493 -0.00005 0.00000 -0.00002 -0.00003 2.05490 R11 2.85859 -0.00345 0.00004 0.00115 0.00101 2.85960 R12 2.05920 -0.00057 0.00002 -0.00021 -0.00018 2.05902 R13 2.07306 0.00102 -0.00006 -0.00150 -0.00156 2.07150 R14 2.07786 0.00205 -0.00001 -0.00033 -0.00034 2.07752 A1 1.99142 0.00228 -0.00040 -0.01035 -0.01267 1.97875 A2 1.93929 -0.00271 0.00066 0.00946 0.01073 1.95001 A3 1.91653 -0.00230 0.00034 0.00334 0.00429 1.92082 A4 1.91114 -0.00029 -0.00002 0.00052 0.00124 1.91238 A5 1.91926 -0.00039 0.00006 0.00135 0.00188 1.92114 A6 1.77393 0.00350 -0.00067 -0.00340 -0.00434 1.76959 A7 2.14628 -0.00329 -0.00011 -0.00729 -0.00854 2.13774 A8 2.02006 0.00410 -0.00013 0.00396 0.00432 2.02438 A9 2.11504 -0.00079 0.00021 0.00245 0.00317 2.11821 A10 2.11135 0.00104 -0.00010 -0.00206 -0.00262 2.10873 A11 2.11203 -0.00171 0.00016 0.00271 0.00310 2.11513 A12 2.05959 0.00068 -0.00007 -0.00074 -0.00058 2.05901 A13 2.11145 0.00102 -0.00010 -0.00202 -0.00257 2.10888 A14 2.05943 0.00070 -0.00007 -0.00077 -0.00063 2.05880 A15 2.11206 -0.00172 0.00016 0.00267 0.00305 2.11511 A16 2.14640 -0.00330 -0.00011 -0.00718 -0.00840 2.13800 A17 2.11502 -0.00078 0.00021 0.00241 0.00312 2.11814 A18 2.01998 0.00410 -0.00013 0.00389 0.00424 2.02422 A19 1.99150 0.00226 -0.00040 -0.01029 -0.01259 1.97890 A20 1.91091 -0.00029 -0.00002 0.00012 0.00083 1.91174 A21 1.91935 -0.00037 0.00007 0.00174 0.00228 1.92163 A22 1.93920 -0.00271 0.00065 0.00914 0.01039 1.94959 A23 1.91673 -0.00230 0.00035 0.00363 0.00459 1.92132 A24 1.77385 0.00350 -0.00067 -0.00343 -0.00437 1.76948 D1 -0.28743 0.00012 -0.00375 -0.08192 -0.08542 -0.37285 D2 2.91806 -0.00023 -0.00292 -0.06637 -0.06916 2.84891 D3 -2.45832 0.00093 -0.00395 -0.08223 -0.08584 -2.54417 D4 0.74717 0.00058 -0.00312 -0.06669 -0.06958 0.67759 D5 1.87620 -0.00053 -0.00369 -0.08514 -0.08891 1.78729 D6 -1.20149 -0.00087 -0.00286 -0.06959 -0.07264 -1.27414 D7 0.39268 0.00085 0.00511 0.11190 0.11690 0.50958 D8 2.57832 -0.00128 0.00566 0.11642 0.12191 2.70022 D9 -1.76988 0.00251 0.00489 0.11333 0.11835 -1.65153 D10 2.57855 -0.00127 0.00567 0.11712 0.12261 2.70116 D11 -1.51899 -0.00340 0.00622 0.12163 0.12761 -1.39138 D12 0.41600 0.00039 0.00545 0.11855 0.12405 0.54005 D13 -1.76948 0.00251 0.00490 0.11407 0.11910 -1.65038 D14 0.41616 0.00038 0.00545 0.11859 0.12410 0.54026 D15 2.35115 0.00418 0.00468 0.11550 0.12054 2.47169 D16 0.02748 -0.00004 0.00036 0.00760 0.00795 0.03543 D17 -3.09106 -0.00040 0.00066 0.01217 0.01274 -3.07832 D18 3.10179 0.00049 -0.00052 -0.00875 -0.00916 3.09263 D19 -0.01675 0.00012 -0.00022 -0.00417 -0.00437 -0.02113 D20 0.12110 -0.00027 0.00158 0.03537 0.03678 0.15788 D21 -3.04440 0.00007 0.00126 0.02944 0.03062 -3.01378 D22 -3.04287 0.00006 0.00130 0.03097 0.03219 -3.01068 D23 0.07482 0.00040 0.00097 0.02504 0.02603 0.10085 D24 0.02517 0.00000 0.00032 0.00554 0.00585 0.03102 D25 3.09991 0.00051 -0.00056 -0.01079 -0.01124 3.08867 D26 -3.09180 -0.00039 0.00065 0.01170 0.01227 -3.07953 D27 -0.01705 0.00013 -0.00023 -0.00463 -0.00483 -0.02188 D28 -0.28525 0.00009 -0.00370 -0.07997 -0.08343 -0.36868 D29 -2.45583 0.00091 -0.00389 -0.07954 -0.08310 -2.53893 D30 1.87871 -0.00054 -0.00363 -0.08240 -0.08611 1.79260 D31 2.91982 -0.00024 -0.00288 -0.06444 -0.06718 2.85264 D32 0.74925 0.00058 -0.00307 -0.06401 -0.06685 0.68240 D33 -1.19940 -0.00087 -0.00281 -0.06687 -0.06987 -1.26926 Item Value Threshold Converged? Maximum Force 0.005621 0.000450 NO RMS Force 0.001877 0.000300 NO Maximum Displacement 0.185046 0.001800 NO RMS Displacement 0.054428 0.001200 NO Predicted change in Energy=-2.839687D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.212377 0.771159 -0.126654 2 6 0 -0.131983 1.419751 0.122179 3 6 0 -1.280340 0.726055 0.108137 4 6 0 -1.279508 -0.726935 -0.110176 5 6 0 -0.130794 -1.419977 -0.120746 6 6 0 1.213176 -0.770019 0.126604 7 1 0 2.005663 1.241143 0.466251 8 1 0 -0.125256 2.503160 0.238198 9 1 0 -0.123406 -2.503728 -0.233096 10 1 0 2.005767 -1.238795 -0.468111 11 1 0 -2.238479 -1.224478 -0.233798 12 1 0 -2.239775 1.222699 0.231797 13 1 0 1.553745 -0.984635 1.149631 14 1 0 1.550629 0.985483 -1.150540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513239 0.000000 3 C 2.504156 1.341691 0.000000 4 C 2.907585 2.445212 1.469300 0.000000 5 C 2.570062 2.850099 2.445260 1.341627 0.000000 6 C 1.561848 2.569935 2.907955 2.504276 1.513236 7 H 1.096232 2.172514 3.345352 3.872719 3.462741 8 H 2.218605 1.089625 2.123496 3.447779 3.939527 9 H 3.538436 3.939540 3.447671 2.123364 1.089584 10 H 2.187687 3.462121 3.871847 3.344122 2.172183 11 H 3.987788 3.399411 2.199894 1.087408 2.119750 12 H 3.499961 2.119819 1.087411 2.200030 3.399386 13 H 2.197327 3.111013 3.470333 3.111406 2.154310 14 H 1.099405 2.153969 3.109012 3.467623 3.110289 6 7 8 9 10 6 C 0.000000 7 H 2.188188 0.000000 8 H 3.538016 2.487069 0.000000 9 H 2.218464 4.364181 5.029021 0.000000 10 H 1.096192 2.650118 4.363756 2.487703 0.000000 11 H 3.500050 4.958034 4.310891 2.471844 4.250733 12 H 3.988090 4.251947 2.472006 4.310614 4.957162 13 H 1.099377 2.371777 3.976741 2.651870 1.698826 14 H 2.196989 1.698950 2.653399 3.977271 2.370711 11 12 13 14 11 H 0.000000 12 H 2.491075 0.000000 13 H 4.043806 4.483920 0.000000 14 H 4.481260 4.041570 3.028557 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.211873 -0.765045 0.161992 2 6 0 -0.132700 -1.423776 -0.057301 3 6 0 -1.280767 -0.729691 -0.075270 4 6 0 -1.279375 0.731756 0.076428 5 6 0 -0.130370 1.424085 0.055624 6 6 0 1.213386 0.762952 -0.161418 7 1 0 2.005105 -1.261954 -0.408612 8 1 0 -0.126403 -2.511358 -0.123695 9 1 0 -0.122552 2.511834 0.118342 10 1 0 2.006029 1.258085 0.411466 11 1 0 -2.238165 1.234822 0.176936 12 1 0 -2.240382 -1.231072 -0.176362 13 1 0 1.554295 0.930461 -1.193092 14 1 0 1.549785 -0.932503 1.194689 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0356518 4.9445120 2.6013240 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.3207453329 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.27D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\exercise 2\cyclohexane opt freq min B.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002670 0.000036 0.000298 Ang= 0.31 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066706. 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) = -233.416631917 A.U. after 10 cycles NFock= 10 Conv=0.73D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003040436 -0.008112260 0.001055686 2 6 0.005559521 0.004567671 -0.001579836 3 6 0.001691008 -0.002294491 -0.001497978 4 6 0.001548608 0.002332408 0.001581767 5 6 0.005640116 -0.004512602 0.001529600 6 6 0.003065021 0.008124582 -0.001065846 7 1 -0.002609851 0.000475895 0.005684799 8 1 -0.002550071 -0.000701235 0.000989182 9 1 -0.002537920 0.000673242 -0.001061446 10 1 -0.002586693 -0.000522771 -0.005677685 11 1 0.000682608 -0.001070014 -0.000642086 12 1 0.000678435 0.001049053 0.000643842 13 1 -0.005815547 0.001149207 0.004995681 14 1 -0.005805672 -0.001158687 -0.004955681 ------------------------------------------------------------------- Cartesian Forces: Max 0.008124582 RMS 0.003451880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006365194 RMS 0.002096951 Search for a local minimum. Step number 14 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 14 DE= -4.06D-04 DEPred=-2.84D-04 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 4.60D-01 DXNew= 1.4561D-01 1.3799D+00 Trust test= 1.43D+00 RLast= 4.60D-01 DXMaxT set to 1.46D-01 ITU= 1 0 -1 0 0 0 0 0 -1 1 1 1 1 0 Use linear search instead of GDIIS. DSYEVD-2 returned Info= 73 IAlg= 4 N= 36 NDim= 36 NE2= 22326239 trying DSYEV. Eigenvalues --- 0.00037 0.01286 0.01505 0.01680 0.02021 Eigenvalues --- 0.02033 0.02368 0.03182 0.03558 0.04506 Eigenvalues --- 0.05357 0.09676 0.09807 0.09992 0.12070 Eigenvalues --- 0.12365 0.14980 0.15948 0.15996 0.19296 Eigenvalues --- 0.21114 0.21998 0.28967 0.30687 0.31274 Eigenvalues --- 0.32514 0.32520 0.32527 0.34218 0.34919 Eigenvalues --- 0.34955 0.35053 0.35069 0.36114 0.54059 Eigenvalues --- 0.56350 RFO step: Lambda=-4.70974651D-03 EMin= 3.71856214D-04 Quartic linear search produced a step of 0.89234. Maximum step size ( 0.146) exceeded in Quadratic search. -- Step size scaled by 0.676 Iteration 1 RMS(Cart)= 0.06717335 RMS(Int)= 0.00282357 Iteration 2 RMS(Cart)= 0.00304697 RMS(Int)= 0.00109446 Iteration 3 RMS(Cart)= 0.00000387 RMS(Int)= 0.00109445 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00109445 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85961 -0.00375 0.00087 0.00699 0.00752 2.86712 R2 2.95147 -0.00637 -0.00570 -0.05427 -0.06091 2.89055 R3 2.07158 0.00139 -0.00139 -0.00392 -0.00531 2.06627 R4 2.07757 0.00260 -0.00030 -0.00402 -0.00432 2.07325 R5 2.53543 -0.00133 0.00034 -0.01241 -0.01165 2.52378 R6 2.05909 -0.00061 -0.00015 -0.00562 -0.00577 2.05332 R7 2.77657 -0.00006 0.00238 0.01049 0.01368 2.79025 R8 2.05491 -0.00005 -0.00002 0.00058 0.00056 2.05546 R9 2.53531 -0.00124 0.00036 -0.01204 -0.01119 2.52411 R10 2.05490 -0.00004 -0.00003 0.00052 0.00049 2.05540 R11 2.85960 -0.00377 0.00090 0.00718 0.00780 2.86740 R12 2.05902 -0.00058 -0.00016 -0.00564 -0.00580 2.05321 R13 2.07150 0.00143 -0.00139 -0.00385 -0.00524 2.06626 R14 2.07752 0.00262 -0.00030 -0.00399 -0.00429 2.07323 A1 1.97875 0.00256 -0.01131 0.00702 -0.00889 1.96986 A2 1.95001 -0.00301 0.00957 -0.03622 -0.02569 1.92433 A3 1.92082 -0.00238 0.00383 -0.02814 -0.02259 1.89823 A4 1.91238 -0.00030 0.00111 -0.00291 -0.00035 1.91203 A5 1.92114 -0.00084 0.00168 0.00062 0.00277 1.92392 A6 1.76959 0.00405 -0.00387 0.06534 0.06076 1.83034 A7 2.13774 -0.00360 -0.00762 -0.01969 -0.02945 2.10829 A8 2.02438 0.00452 0.00385 0.03783 0.04263 2.06702 A9 2.11821 -0.00089 0.00283 -0.01806 -0.01419 2.10402 A10 2.10873 0.00117 -0.00234 0.00370 0.00031 2.10904 A11 2.11513 -0.00191 0.00276 -0.00209 0.00121 2.11633 A12 2.05901 0.00076 -0.00052 -0.00150 -0.00150 2.05751 A13 2.10888 0.00114 -0.00229 0.00369 0.00041 2.10929 A14 2.05880 0.00079 -0.00056 -0.00142 -0.00151 2.05729 A15 2.11511 -0.00192 0.00272 -0.00227 0.00094 2.11605 A16 2.13800 -0.00358 -0.00749 -0.01947 -0.02899 2.10901 A17 2.11814 -0.00089 0.00278 -0.01818 -0.01442 2.10372 A18 2.02422 0.00451 0.00378 0.03771 0.04238 2.06661 A19 1.97890 0.00251 -0.01124 0.00734 -0.00843 1.97047 A20 1.91174 -0.00028 0.00074 -0.00458 -0.00248 1.90926 A21 1.92163 -0.00080 0.00203 0.00235 0.00490 1.92654 A22 1.94959 -0.00300 0.00927 -0.03776 -0.02761 1.92199 A23 1.92132 -0.00238 0.00409 -0.02697 -0.02113 1.90019 A24 1.76948 0.00404 -0.00390 0.06534 0.06075 1.83023 D1 -0.37285 0.00045 -0.07623 -0.02925 -0.10444 -0.47729 D2 2.84891 -0.00009 -0.06171 -0.02962 -0.09080 2.75811 D3 -2.54417 0.00126 -0.07660 -0.00197 -0.07762 -2.62179 D4 0.67759 0.00072 -0.06209 -0.00235 -0.06398 0.61361 D5 1.78729 -0.00060 -0.07934 -0.04482 -0.12382 1.66348 D6 -1.27414 -0.00114 -0.06482 -0.04520 -0.11018 -1.38431 D7 0.50958 0.00081 0.10432 0.04238 0.14702 0.65660 D8 2.70022 -0.00150 0.10878 -0.00557 0.10309 2.80331 D9 -1.65153 0.00272 0.10561 0.07060 0.17691 -1.47462 D10 2.70116 -0.00149 0.10941 -0.00248 0.10678 2.80794 D11 -1.39138 -0.00381 0.11387 -0.05043 0.06285 -1.32854 D12 0.54005 0.00041 0.11070 0.02574 0.13667 0.67672 D13 -1.65038 0.00271 0.10627 0.07367 0.18064 -1.46975 D14 0.54026 0.00039 0.11074 0.02572 0.13671 0.67696 D15 2.47169 0.00461 0.10756 0.10188 0.21053 2.68222 D16 0.03543 -0.00013 0.00710 0.00179 0.00849 0.04393 D17 -3.07832 -0.00064 0.01137 -0.00293 0.00758 -3.07073 D18 3.09263 0.00067 -0.00818 0.00468 -0.00290 3.08973 D19 -0.02113 0.00016 -0.00390 -0.00004 -0.00381 -0.02493 D20 0.15788 -0.00045 0.03282 0.01280 0.04454 0.20242 D21 -3.01378 0.00003 0.02732 0.01253 0.03925 -2.97453 D22 -3.01068 0.00000 0.02872 0.01736 0.04546 -2.96522 D23 0.10085 0.00048 0.02322 0.01709 0.04017 0.14102 D24 0.03102 -0.00007 0.00522 -0.00453 0.00032 0.03135 D25 3.08867 0.00071 -0.01003 -0.00196 -0.01138 3.07729 D26 -3.07953 -0.00061 0.01095 -0.00427 0.00583 -3.07370 D27 -0.02188 0.00017 -0.00431 -0.00170 -0.00587 -0.02775 D28 -0.36868 0.00041 -0.07445 -0.02325 -0.09663 -0.46532 D29 -2.53893 0.00122 -0.07415 0.00722 -0.06600 -2.60493 D30 1.79260 -0.00063 -0.07684 -0.03545 -0.11196 1.68063 D31 2.85264 -0.00012 -0.05995 -0.02333 -0.08271 2.76993 D32 0.68240 0.00070 -0.05965 0.00714 -0.05208 0.63032 D33 -1.26926 -0.00116 -0.06235 -0.03554 -0.09804 -1.36730 Item Value Threshold Converged? Maximum Force 0.006365 0.000450 NO RMS Force 0.002097 0.000300 NO Maximum Displacement 0.202472 0.001800 NO RMS Displacement 0.067461 0.001200 NO Predicted change in Energy=-2.522104D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.212895 0.747888 -0.163208 2 6 0 -0.110365 1.419597 0.152602 3 6 0 -1.251188 0.725475 0.133831 4 6 0 -1.250030 -0.725365 -0.140435 5 6 0 -0.109240 -1.420088 -0.148395 6 6 0 1.213956 -0.746323 0.163986 7 1 0 2.026075 1.241166 0.376222 8 1 0 -0.120684 2.495057 0.307242 9 1 0 -0.119779 -2.497061 -0.291673 10 1 0 2.024129 -1.237025 -0.382270 11 1 0 -2.208713 -1.213182 -0.301641 12 1 0 -2.210597 1.212055 0.294696 13 1 0 1.451872 -0.905391 1.223105 14 1 0 1.443485 0.904083 -1.224387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517217 0.000000 3 C 2.482024 1.335528 0.000000 4 C 2.870017 2.446542 1.476537 0.000000 5 C 2.539366 2.855592 2.446863 1.335704 0.000000 6 C 1.529616 2.538733 2.871243 2.482808 1.517362 7 H 1.093421 2.155509 3.326432 3.855781 3.452110 8 H 2.247745 1.086570 2.107019 3.441940 3.941585 9 H 3.510302 3.941786 3.441785 2.106952 1.086513 10 H 2.155451 3.449607 3.852982 3.322709 2.153943 11 H 3.946183 3.397194 2.205647 1.087670 2.115203 12 H 3.485029 2.115240 1.087705 2.205816 3.397088 13 H 2.170784 2.998688 3.339578 3.031819 2.140793 14 H 1.097119 2.139230 3.022900 3.329426 2.995076 6 7 8 9 10 6 C 0.000000 7 H 2.157474 0.000000 8 H 3.508323 2.487082 0.000000 9 H 2.247567 4.361779 5.027916 0.000000 10 H 1.093419 2.591668 4.359368 2.488421 0.000000 11 H 3.485603 4.941331 4.299027 2.451957 4.233677 12 H 3.947137 4.237557 2.452343 4.298010 4.938540 13 H 1.097105 2.377946 3.856784 2.701491 1.736286 14 H 2.168895 1.736372 2.706236 3.857659 2.372899 11 12 13 14 11 H 0.000000 12 H 2.497477 0.000000 13 H 3.977370 4.331189 0.000000 14 H 4.321207 3.969229 3.043762 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.197654 -0.741526 0.209580 2 6 0 -0.128217 -1.425578 -0.066259 3 6 0 -1.266051 -0.726755 -0.091057 4 6 0 -1.258872 0.738071 0.094401 5 6 0 -0.115103 1.427132 0.061354 6 6 0 1.205444 0.729982 -0.207946 7 1 0 2.009167 -1.270176 -0.297909 8 1 0 -0.143042 -2.508402 -0.155170 9 1 0 -0.121120 2.510864 0.138808 10 1 0 2.017252 1.249572 0.308348 11 1 0 -2.215582 1.238868 0.224535 12 1 0 -2.227410 -1.218138 -0.223095 13 1 0 1.444966 0.823277 -1.274513 14 1 0 1.426645 -0.833821 1.278558 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547494 5.0300823 2.6525901 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.4698840026 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.34D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\exercise 2\cyclohexane opt freq min B.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.005143 0.000165 0.001926 Ang= 0.63 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066706. 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) = -233.418272762 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002657656 0.006646349 0.003338571 2 6 0.007042248 0.002248227 -0.002581521 3 6 -0.006070138 -0.009079854 -0.001843354 4 6 -0.006108666 0.008952787 0.002020918 5 6 0.006944920 -0.001797934 0.002591300 6 6 -0.002432937 -0.006796388 -0.003477507 7 1 0.001648518 0.001251997 0.001596434 8 1 0.000759369 0.000944947 0.000970009 9 1 0.000821524 -0.000967300 -0.001168660 10 1 0.001749886 -0.001391481 -0.001479813 11 1 0.000384209 -0.000655486 -0.000616184 12 1 0.000395267 0.000610362 0.000606738 13 1 -0.001271202 0.000152703 0.004096401 14 1 -0.001205343 -0.000118929 -0.004053334 ------------------------------------------------------------------- Cartesian Forces: Max 0.009079854 RMS 0.003611810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007171213 RMS 0.001812846 Search for a local minimum. Step number 15 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 14 15 DE= -1.64D-03 DEPred=-2.52D-03 R= 6.51D-01 TightC=F SS= 1.41D+00 RLast= 5.68D-01 DXNew= 2.4488D-01 1.7051D+00 Trust test= 6.51D-01 RLast= 5.68D-01 DXMaxT set to 2.45D-01 ITU= 1 1 0 -1 0 0 0 0 0 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00050 0.01301 0.01464 0.01658 0.02013 Eigenvalues --- 0.02035 0.02373 0.03723 0.03860 0.05269 Eigenvalues --- 0.05397 0.09523 0.09605 0.10048 0.12181 Eigenvalues --- 0.12234 0.15616 0.15925 0.15995 0.20632 Eigenvalues --- 0.20748 0.22001 0.29074 0.30446 0.31239 Eigenvalues --- 0.32519 0.32526 0.32540 0.32881 0.34914 Eigenvalues --- 0.34955 0.35068 0.35073 0.36068 0.53958 Eigenvalues --- 0.59155 RFO step: Lambda=-1.08425494D-03 EMin= 5.01802809D-04 Quartic linear search produced a step of -0.02043. Iteration 1 RMS(Cart)= 0.05612131 RMS(Int)= 0.00168750 Iteration 2 RMS(Cart)= 0.00195962 RMS(Int)= 0.00033721 Iteration 3 RMS(Cart)= 0.00000124 RMS(Int)= 0.00033721 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00033721 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86712 -0.00265 -0.00015 -0.01059 -0.01081 2.85631 R2 2.89055 0.00649 0.00124 0.01158 0.01247 2.90303 R3 2.06627 0.00258 0.00011 0.00621 0.00631 2.07258 R4 2.07325 0.00365 0.00009 0.01039 0.01048 2.08374 R5 2.52378 0.00717 0.00024 0.01354 0.01395 2.53773 R6 2.05332 0.00107 0.00012 0.00246 0.00258 2.05590 R7 2.79025 -0.00426 -0.00028 -0.01407 -0.01409 2.77616 R8 2.05546 0.00001 -0.00001 -0.00004 -0.00005 2.05541 R9 2.52411 0.00707 0.00023 0.01334 0.01372 2.53783 R10 2.05540 0.00005 -0.00001 0.00004 0.00003 2.05543 R11 2.86740 -0.00274 -0.00016 -0.01098 -0.01124 2.85616 R12 2.05321 0.00110 0.00012 0.00255 0.00267 2.05588 R13 2.06626 0.00266 0.00011 0.00643 0.00654 2.07280 R14 2.07323 0.00366 0.00009 0.01042 0.01051 2.08373 A1 1.96986 0.00016 0.00018 -0.01781 -0.01897 1.95089 A2 1.92433 -0.00020 0.00052 0.01423 0.01519 1.93952 A3 1.89823 -0.00059 0.00046 -0.00189 -0.00122 1.89700 A4 1.91203 0.00027 0.00001 0.00503 0.00564 1.91767 A5 1.92392 -0.00035 -0.00006 -0.00579 -0.00575 1.91816 A6 1.83034 0.00074 -0.00124 0.00814 0.00672 1.83707 A7 2.10829 -0.00007 0.00060 -0.00983 -0.00997 2.09832 A8 2.06702 -0.00062 -0.00087 0.00582 0.00528 2.07229 A9 2.10402 0.00074 0.00029 0.00492 0.00557 2.10959 A10 2.10904 0.00010 -0.00001 -0.00285 -0.00326 2.10578 A11 2.11633 -0.00087 -0.00002 -0.00684 -0.00667 2.10966 A12 2.05751 0.00077 0.00003 0.00984 0.01007 2.06758 A13 2.10929 0.00010 -0.00001 -0.00295 -0.00339 2.10589 A14 2.05729 0.00081 0.00003 0.01019 0.01043 2.06772 A15 2.11605 -0.00090 -0.00002 -0.00692 -0.00675 2.10930 A16 2.10901 0.00010 0.00059 -0.00938 -0.00957 2.09944 A17 2.10372 0.00068 0.00029 0.00484 0.00553 2.10924 A18 2.06661 -0.00074 -0.00087 0.00533 0.00482 2.07143 A19 1.97047 -0.00006 0.00017 -0.01880 -0.01999 1.95048 A20 1.90926 0.00039 0.00005 0.00617 0.00685 1.91611 A21 1.92654 -0.00027 -0.00010 -0.00570 -0.00574 1.92079 A22 1.92199 -0.00011 0.00056 0.01506 0.01607 1.93806 A23 1.90019 -0.00058 0.00043 -0.00257 -0.00195 1.89824 A24 1.83023 0.00067 -0.00124 0.00790 0.00648 1.83672 D1 -0.47729 0.00059 0.00213 -0.06850 -0.06614 -0.54342 D2 2.75811 0.00005 0.00185 -0.07981 -0.07778 2.68033 D3 -2.62179 0.00027 0.00159 -0.07288 -0.07102 -2.69280 D4 0.61361 -0.00027 0.00131 -0.08419 -0.08266 0.53095 D5 1.66348 -0.00017 0.00253 -0.08925 -0.08674 1.57674 D6 -1.38431 -0.00071 0.00225 -0.10056 -0.09838 -1.48269 D7 0.65660 -0.00043 -0.00300 0.10211 0.09906 0.75566 D8 2.80331 -0.00033 -0.00211 0.11298 0.11079 2.91410 D9 -1.47462 0.00055 -0.00361 0.12284 0.11929 -1.35532 D10 2.80794 -0.00038 -0.00218 0.11171 0.10944 2.91738 D11 -1.32854 -0.00028 -0.00128 0.12258 0.12116 -1.20737 D12 0.67672 0.00060 -0.00279 0.13244 0.12967 0.80639 D13 -1.46975 0.00046 -0.00369 0.12113 0.11751 -1.35224 D14 0.67696 0.00056 -0.00279 0.13201 0.12924 0.80620 D15 2.68222 0.00144 -0.00430 0.14186 0.13774 2.81996 D16 0.04393 0.00003 -0.00017 -0.00036 -0.00042 0.04351 D17 -3.07073 -0.00028 -0.00015 -0.00732 -0.00738 -3.07811 D18 3.08973 0.00051 0.00006 0.01121 0.01143 3.10116 D19 -0.02493 0.00019 0.00008 0.00426 0.00448 -0.02046 D20 0.20242 -0.00003 -0.00091 0.03745 0.03652 0.23894 D21 -2.97453 0.00033 -0.00080 0.04755 0.04684 -2.92769 D22 -2.96522 0.00025 -0.00093 0.04393 0.04306 -2.92216 D23 0.14102 0.00061 -0.00082 0.05403 0.05338 0.19441 D24 0.03135 0.00017 -0.00001 0.00481 0.00493 0.03627 D25 3.07729 0.00062 0.00023 0.01487 0.01528 3.09257 D26 -3.07370 -0.00023 -0.00012 -0.00598 -0.00599 -3.07969 D27 -0.02775 0.00021 0.00012 0.00409 0.00436 -0.02339 D28 -0.46532 0.00050 0.00197 -0.07319 -0.07097 -0.53629 D29 -2.60493 0.00013 0.00135 -0.07900 -0.07736 -2.68229 D30 1.68063 -0.00030 0.00229 -0.09517 -0.09288 1.58776 D31 2.76993 0.00000 0.00169 -0.08304 -0.08116 2.68877 D32 0.63032 -0.00038 0.00106 -0.08885 -0.08755 0.54276 D33 -1.36730 -0.00080 0.00200 -0.10502 -0.10307 -1.47037 Item Value Threshold Converged? Maximum Force 0.007171 0.000450 NO RMS Force 0.001813 0.000300 NO Maximum Displacement 0.187849 0.001800 NO RMS Displacement 0.056534 0.001200 NO Predicted change in Energy=-6.744519D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.205906 0.744171 -0.192601 2 6 0 -0.098832 1.416189 0.168870 3 6 0 -1.245735 0.717758 0.154343 4 6 0 -1.244635 -0.717635 -0.158464 5 6 0 -0.097500 -1.415894 -0.166472 6 6 0 1.207135 -0.742837 0.193101 7 1 0 2.056064 1.252267 0.278522 8 1 0 -0.099541 2.486619 0.363238 9 1 0 -0.098082 -2.487704 -0.353028 10 1 0 2.055802 -1.249166 -0.282865 11 1 0 -2.195870 -1.205206 -0.359685 12 1 0 -2.197810 1.203797 0.355243 13 1 0 1.375513 -0.852077 1.277345 14 1 0 1.369401 0.850600 -1.277873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511494 0.000000 3 C 2.476210 1.342909 0.000000 4 C 2.853629 2.444017 1.469082 0.000000 5 C 2.522981 2.851868 2.444143 1.342962 0.000000 6 C 1.536217 2.523397 2.855068 2.476976 1.511414 7 H 1.096762 2.163903 3.347089 3.868603 3.457592 8 H 2.247059 1.087933 2.118082 3.442479 3.938300 9 H 3.488717 3.938625 3.442313 2.117920 1.087925 10 H 2.168839 3.456969 3.867827 3.345278 2.162882 11 H 3.924292 3.398331 2.205622 1.087687 2.117753 12 H 3.478027 2.117912 1.087677 2.205525 3.397980 13 H 2.176584 2.923601 3.255220 2.990786 2.138286 14 H 1.102666 2.137444 2.984598 3.247402 2.919589 6 7 8 9 10 6 C 0.000000 7 H 2.169889 0.000000 8 H 3.487942 2.485445 0.000000 9 H 2.246422 4.361948 5.025628 0.000000 10 H 1.096881 2.563654 4.361083 2.485582 0.000000 11 H 3.478477 4.952315 4.306598 2.458772 4.252593 12 H 3.925472 4.254842 2.459356 4.305541 4.951507 13 H 1.102665 2.426739 3.762748 2.739503 1.747778 14 H 2.174657 1.747916 2.743646 3.762063 2.422850 11 12 13 14 11 H 0.000000 12 H 2.512851 0.000000 13 H 3.944534 4.224397 0.000000 14 H 4.216700 3.939138 3.070551 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.182301 -0.743589 0.244900 2 6 0 -0.130851 -1.422793 -0.069624 3 6 0 -1.268866 -0.710691 -0.104832 4 6 0 -1.249642 0.742942 0.106789 5 6 0 -0.093803 1.425571 0.066766 6 6 0 1.202198 0.712657 -0.243886 7 1 0 2.025922 -1.294050 -0.188901 8 1 0 -0.145069 -2.504104 -0.188629 9 1 0 -0.080859 2.507730 0.177880 10 1 0 2.057246 1.240335 0.196111 11 1 0 -2.194631 1.255317 0.272711 12 1 0 -2.227016 -1.197586 -0.271933 13 1 0 1.371775 0.743646 -1.332993 14 1 0 1.344606 -0.775874 1.335078 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0599755 5.0474038 2.6793730 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.6749029116 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.43D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\exercise 2\cyclohexane opt freq min B.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.003131 -0.000096 0.004159 Ang= 0.60 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066706. 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) = -233.418844162 A.U. after 11 cycles NFock= 11 Conv=0.33D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001725326 0.001780131 0.001659092 2 6 0.000137147 0.000892143 -0.001196867 3 6 -0.000418209 -0.001475790 -0.000184749 4 6 -0.000450172 0.001439097 0.000295609 5 6 0.000093114 -0.000869738 0.001235663 6 6 0.001827592 -0.001828423 -0.001782120 7 1 -0.000529606 0.000174881 0.000845570 8 1 -0.000047750 -0.000073594 0.000223146 9 1 -0.000040287 0.000075104 -0.000387700 10 1 -0.000524902 -0.000191419 -0.000749958 11 1 0.000065932 -0.000103781 -0.000189415 12 1 0.000061101 0.000106404 0.000201488 13 1 -0.000981715 0.000832555 0.000885830 14 1 -0.000917569 -0.000757569 -0.000855590 ------------------------------------------------------------------- Cartesian Forces: Max 0.001828423 RMS 0.000910997 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001053483 RMS 0.000372883 Search for a local minimum. Step number 16 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 12 15 16 DE= -5.71D-04 DEPred=-6.74D-04 R= 8.47D-01 TightC=F SS= 1.41D+00 RLast= 4.75D-01 DXNew= 4.1184D-01 1.4245D+00 Trust test= 8.47D-01 RLast= 4.75D-01 DXMaxT set to 4.12D-01 ITU= 1 1 1 0 -1 0 0 0 0 0 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00120 0.01278 0.01342 0.01662 0.02008 Eigenvalues --- 0.02036 0.02368 0.03610 0.03817 0.04970 Eigenvalues --- 0.05448 0.09332 0.09334 0.09539 0.12023 Eigenvalues --- 0.12284 0.15543 0.15939 0.15997 0.20408 Eigenvalues --- 0.20756 0.21999 0.25776 0.30164 0.31201 Eigenvalues --- 0.31826 0.32519 0.32526 0.32578 0.34856 Eigenvalues --- 0.34955 0.35058 0.35069 0.35967 0.53863 Eigenvalues --- 0.55250 RFO step: Lambda=-3.03600054D-04 EMin= 1.19765186D-03 Quartic linear search produced a step of 0.01961. Iteration 1 RMS(Cart)= 0.03384209 RMS(Int)= 0.00064846 Iteration 2 RMS(Cart)= 0.00077019 RMS(Int)= 0.00027908 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00027908 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85631 0.00012 -0.00021 -0.00230 -0.00264 2.85367 R2 2.90303 0.00105 0.00024 0.01766 0.01762 2.92065 R3 2.07258 0.00003 0.00012 0.00346 0.00358 2.07616 R4 2.08374 0.00063 0.00021 0.00617 0.00637 2.09011 R5 2.53773 0.00067 0.00027 0.00498 0.00537 2.54310 R6 2.05590 -0.00003 0.00005 0.00099 0.00104 2.05694 R7 2.77616 -0.00071 -0.00028 -0.01334 -0.01336 2.76280 R8 2.05541 0.00003 0.00000 0.00022 0.00022 2.05563 R9 2.53783 0.00066 0.00027 0.00473 0.00516 2.54299 R10 2.05543 0.00002 0.00000 0.00023 0.00023 2.05566 R11 2.85616 0.00017 -0.00022 -0.00253 -0.00283 2.85333 R12 2.05588 -0.00001 0.00005 0.00112 0.00117 2.05705 R13 2.07280 0.00001 0.00013 0.00347 0.00359 2.07640 R14 2.08373 0.00064 0.00021 0.00619 0.00640 2.09013 A1 1.95089 0.00014 -0.00037 0.01560 0.01407 1.96496 A2 1.93952 -0.00025 0.00030 -0.00784 -0.00724 1.93227 A3 1.89700 -0.00023 -0.00002 -0.01133 -0.01091 1.88609 A4 1.91767 0.00029 0.00011 -0.00025 0.00033 1.91800 A5 1.91816 -0.00063 -0.00011 -0.01375 -0.01361 1.90455 A6 1.83707 0.00069 0.00013 0.01712 0.01709 1.85416 A7 2.09832 -0.00020 -0.00020 0.01210 0.01118 2.10950 A8 2.07229 0.00019 0.00010 -0.00530 -0.00507 2.06722 A9 2.10959 0.00002 0.00011 -0.00444 -0.00421 2.10538 A10 2.10578 0.00029 -0.00006 0.00403 0.00376 2.10954 A11 2.10966 -0.00030 -0.00013 -0.00773 -0.00777 2.10190 A12 2.06758 0.00001 0.00020 0.00382 0.00411 2.07169 A13 2.10589 0.00029 -0.00007 0.00371 0.00346 2.10936 A14 2.06772 0.00001 0.00020 0.00413 0.00439 2.07211 A15 2.10930 -0.00029 -0.00013 -0.00755 -0.00763 2.10167 A16 2.09944 -0.00022 -0.00019 0.01153 0.01071 2.11015 A17 2.10924 0.00001 0.00011 -0.00419 -0.00400 2.10525 A18 2.07143 0.00022 0.00009 -0.00497 -0.00479 2.06663 A19 1.95048 0.00013 -0.00039 0.01493 0.01343 1.96391 A20 1.91611 0.00029 0.00013 0.00143 0.00201 1.91812 A21 1.92079 -0.00065 -0.00011 -0.01503 -0.01492 1.90587 A22 1.93806 -0.00021 0.00032 -0.00623 -0.00566 1.93240 A23 1.89824 -0.00025 -0.00004 -0.01266 -0.01228 1.88596 A24 1.83672 0.00070 0.00013 0.01713 0.01712 1.85384 D1 -0.54342 0.00054 -0.00130 0.06934 0.06828 -0.47514 D2 2.68033 0.00030 -0.00153 0.03711 0.03568 2.71600 D3 -2.69280 0.00025 -0.00139 0.06411 0.06300 -2.62980 D4 0.53095 0.00000 -0.00162 0.03187 0.03039 0.56134 D5 1.57674 -0.00032 -0.00170 0.05446 0.05278 1.62952 D6 -1.48269 -0.00056 -0.00193 0.02222 0.02017 -1.46252 D7 0.75566 -0.00058 0.00194 -0.08997 -0.08804 0.66762 D8 2.91410 -0.00055 0.00217 -0.08651 -0.08439 2.82970 D9 -1.35532 0.00009 0.00234 -0.07359 -0.07114 -1.42647 D10 2.91738 -0.00059 0.00215 -0.08925 -0.08718 2.83020 D11 -1.20737 -0.00056 0.00238 -0.08580 -0.08353 -1.29090 D12 0.80639 0.00008 0.00254 -0.07288 -0.07028 0.73611 D13 -1.35224 0.00005 0.00230 -0.07659 -0.07417 -1.42641 D14 0.80620 0.00008 0.00253 -0.07313 -0.07052 0.73568 D15 2.81996 0.00072 0.00270 -0.06021 -0.05727 2.76269 D16 0.04351 -0.00016 -0.00001 -0.01547 -0.01554 0.02796 D17 -3.07811 -0.00021 -0.00014 -0.02245 -0.02272 -3.10084 D18 3.10116 0.00010 0.00022 0.01744 0.01775 3.11892 D19 -0.02046 0.00004 0.00009 0.01046 0.01058 -0.00988 D20 0.23894 -0.00001 0.00072 -0.01774 -0.01727 0.22167 D21 -2.92769 0.00007 0.00092 -0.00439 -0.00356 -2.93125 D22 -2.92216 0.00004 0.00084 -0.01106 -0.01034 -2.93250 D23 0.19441 0.00012 0.00105 0.00229 0.00337 0.19777 D24 0.03627 -0.00010 0.00010 -0.00664 -0.00660 0.02968 D25 3.09257 0.00015 0.00030 0.02588 0.02628 3.11885 D26 -3.07969 -0.00019 -0.00012 -0.02049 -0.02071 -3.10040 D27 -0.02339 0.00007 0.00009 0.01203 0.01216 -0.01123 D28 -0.53629 0.00049 -0.00139 0.06093 0.05979 -0.47649 D29 -2.68229 0.00017 -0.00152 0.05289 0.05165 -2.63064 D30 1.58776 -0.00041 -0.00182 0.04311 0.04132 1.62907 D31 2.68877 0.00025 -0.00159 0.02909 0.02761 2.71638 D32 0.54276 -0.00007 -0.00172 0.02106 0.01948 0.56224 D33 -1.47037 -0.00065 -0.00202 0.01127 0.00914 -1.46123 Item Value Threshold Converged? Maximum Force 0.001053 0.000450 NO RMS Force 0.000373 0.000300 NO Maximum Displacement 0.134641 0.001800 NO RMS Displacement 0.033715 0.001200 NO Predicted change in Energy=-1.649484D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.213264 0.753758 -0.172432 2 6 0 -0.104522 1.420144 0.143424 3 6 0 -1.252186 0.717369 0.138759 4 6 0 -1.251552 -0.718188 -0.138103 5 6 0 -0.103051 -1.419473 -0.143975 6 6 0 1.214248 -0.752811 0.172454 7 1 0 2.038338 1.257352 0.349771 8 1 0 -0.111728 2.492622 0.329267 9 1 0 -0.109243 -2.492029 -0.329749 10 1 0 2.039773 -1.255574 -0.350099 11 1 0 -2.200626 -1.214075 -0.329640 12 1 0 -2.201914 1.212035 0.330110 13 1 0 1.411032 -0.878309 1.253600 14 1 0 1.409983 0.878062 -1.253713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510098 0.000000 3 C 2.485279 1.345752 0.000000 4 C 2.871084 2.442826 1.462011 0.000000 5 C 2.540950 2.854124 2.442651 1.345693 0.000000 6 C 1.545541 2.541993 2.871561 2.485521 1.509915 7 H 1.098658 2.158919 3.341206 3.868353 3.463340 8 H 2.242979 1.088485 2.118600 3.439031 3.940625 9 H 3.508405 3.940687 3.438903 2.118515 1.088543 10 H 2.179930 3.464250 3.868912 3.341638 2.158945 11 H 3.943568 3.399493 2.202137 1.087811 2.115769 12 H 3.482242 2.115944 1.087793 2.201857 3.399238 13 H 2.176309 2.968548 3.298756 3.008626 2.130381 14 H 1.106038 2.130627 3.008646 3.297934 2.966388 6 7 8 9 10 6 C 0.000000 7 H 2.179752 0.000000 8 H 3.509364 2.479738 0.000000 9 H 2.242480 4.373981 5.028027 0.000000 10 H 1.098783 2.608566 4.374868 2.479416 0.000000 11 H 3.482273 4.953622 4.305492 2.450928 4.240651 12 H 3.944064 4.240540 2.451282 4.305203 4.954159 13 H 1.106051 2.402387 3.812659 2.724394 1.763376 14 H 2.175318 1.763477 2.725479 3.810416 2.401157 11 12 13 14 11 H 0.000000 12 H 2.514215 0.000000 13 H 3.957709 4.275015 0.000000 14 H 4.274043 3.958009 3.061283 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.193691 -0.752368 0.217606 2 6 0 -0.130107 -1.425021 -0.057152 3 6 0 -1.271550 -0.713169 -0.094906 4 6 0 -1.258119 0.736457 0.094521 5 6 0 -0.103498 1.426665 0.057773 6 6 0 1.207684 0.730486 -0.217874 7 1 0 2.013964 -1.293906 -0.273248 8 1 0 -0.146859 -2.506679 -0.177711 9 1 0 -0.100143 2.508514 0.178261 10 1 0 2.037939 1.256675 0.273173 11 1 0 -2.202673 1.251373 0.255799 12 1 0 -2.225713 -1.210127 -0.255832 13 1 0 1.404851 0.788553 -1.304659 14 1 0 1.390023 -0.812701 1.304406 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0483029 5.0234531 2.6557626 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.2669185967 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.36D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\exercise 2\cyclohexane opt freq min B.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002252 -0.000155 -0.001884 Ang= -0.34 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066706. 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) = -233.418729803 A.U. after 11 cycles NFock= 11 Conv=0.20D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000961885 -0.001791434 -0.003038183 2 6 -0.002858931 -0.001101103 0.002291872 3 6 0.002448845 0.004312637 0.000970941 4 6 0.002526002 -0.004247498 -0.001052594 5 6 -0.002855242 0.000762653 -0.002180589 6 6 0.000879967 0.001845684 0.003002479 7 1 -0.000881542 -0.000779718 -0.001292851 8 1 0.000006453 -0.000293645 -0.000493838 9 1 -0.000030153 0.000316162 0.000465518 10 1 -0.000948286 0.000843735 0.001300166 11 1 -0.000110543 0.000166328 0.000367694 12 1 -0.000108698 -0.000126051 -0.000340220 13 1 0.000483573 -0.000412696 -0.001572617 14 1 0.000486669 0.000504947 0.001572221 ------------------------------------------------------------------- Cartesian Forces: Max 0.004312637 RMS 0.001682699 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002941121 RMS 0.000784946 Search for a local minimum. Step number 17 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 12 15 16 17 DE= 1.14D-04 DEPred=-1.65D-04 R=-6.93D-01 Trust test=-6.93D-01 RLast= 2.87D-01 DXMaxT set to 2.06D-01 ITU= -1 1 1 1 0 -1 0 0 0 0 0 -1 1 1 1 1 0 Eigenvalues --- 0.00130 0.01291 0.01470 0.01654 0.02007 Eigenvalues --- 0.02048 0.02363 0.03777 0.03960 0.04826 Eigenvalues --- 0.05469 0.09419 0.09657 0.09735 0.12110 Eigenvalues --- 0.12270 0.15556 0.15979 0.16000 0.20517 Eigenvalues --- 0.20760 0.21999 0.28501 0.30077 0.31223 Eigenvalues --- 0.31876 0.32519 0.32526 0.32969 0.34954 Eigenvalues --- 0.34996 0.35058 0.35069 0.36217 0.53944 Eigenvalues --- 0.57788 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 RFO step: Lambda=-9.45796392D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.37359 0.62641 Iteration 1 RMS(Cart)= 0.03420801 RMS(Int)= 0.00058570 Iteration 2 RMS(Cart)= 0.00074414 RMS(Int)= 0.00005737 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00005737 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85367 0.00088 0.00165 0.00231 0.00395 2.85762 R2 2.92065 -0.00138 -0.01104 -0.00163 -0.01271 2.90794 R3 2.07616 -0.00163 -0.00224 -0.00207 -0.00431 2.07185 R4 2.09011 -0.00139 -0.00399 0.00024 -0.00375 2.08636 R5 2.54310 -0.00294 -0.00337 -0.00053 -0.00386 2.53924 R6 2.05694 -0.00037 -0.00065 -0.00066 -0.00131 2.05563 R7 2.76280 0.00257 0.00837 0.00080 0.00920 2.77200 R8 2.05563 -0.00002 -0.00014 0.00013 -0.00001 2.05562 R9 2.54299 -0.00289 -0.00323 -0.00053 -0.00375 2.53924 R10 2.05566 -0.00004 -0.00015 0.00009 -0.00006 2.05561 R11 2.85333 0.00100 0.00177 0.00247 0.00423 2.85755 R12 2.05705 -0.00039 -0.00073 -0.00061 -0.00134 2.05570 R13 2.07640 -0.00172 -0.00225 -0.00221 -0.00447 2.07193 R14 2.09013 -0.00140 -0.00401 0.00024 -0.00376 2.08637 A1 1.96496 -0.00031 -0.00881 -0.00387 -0.01288 1.95208 A2 1.93227 0.00001 0.00454 -0.00123 0.00337 1.93564 A3 1.88609 0.00037 0.00684 -0.00266 0.00423 1.89032 A4 1.91800 -0.00018 -0.00021 0.00235 0.00221 1.92021 A5 1.90455 0.00065 0.00852 -0.00344 0.00509 1.90965 A6 1.85416 -0.00053 -0.01071 0.00949 -0.00126 1.85290 A7 2.10950 0.00008 -0.00700 -0.00323 -0.01029 2.09922 A8 2.06722 -0.00011 0.00318 0.00349 0.00678 2.07400 A9 2.10538 0.00001 0.00263 -0.00014 0.00260 2.10799 A10 2.10954 -0.00009 -0.00235 -0.00023 -0.00266 2.10687 A11 2.10190 0.00025 0.00487 -0.00017 0.00473 2.10663 A12 2.07169 -0.00016 -0.00257 0.00037 -0.00217 2.06951 A13 2.10936 -0.00007 -0.00217 -0.00026 -0.00252 2.10684 A14 2.07211 -0.00021 -0.00275 0.00031 -0.00239 2.06972 A15 2.10167 0.00028 0.00478 -0.00005 0.00478 2.10644 A16 2.11015 -0.00008 -0.00671 -0.00370 -0.01049 2.09966 A17 2.10525 0.00004 0.00250 -0.00006 0.00257 2.10782 A18 2.06663 0.00001 0.00300 0.00392 0.00704 2.07368 A19 1.96391 -0.00013 -0.00841 -0.00361 -0.01224 1.95167 A20 1.91812 -0.00025 -0.00126 0.00271 0.00153 1.91965 A21 1.90587 0.00054 0.00935 -0.00432 0.00505 1.91092 A22 1.93240 -0.00004 0.00354 -0.00067 0.00295 1.93536 A23 1.88596 0.00036 0.00769 -0.00313 0.00463 1.89059 A24 1.85384 -0.00048 -0.01072 0.00960 -0.00117 1.85267 D1 -0.47514 -0.00073 -0.04277 -0.01390 -0.05662 -0.53176 D2 2.71600 -0.00032 -0.02235 -0.01671 -0.03901 2.67700 D3 -2.62980 -0.00028 -0.03946 -0.01323 -0.05266 -2.68247 D4 0.56134 0.00013 -0.01904 -0.01604 -0.03505 0.52629 D5 1.62952 0.00014 -0.03306 -0.02241 -0.05547 1.57405 D6 -1.46252 0.00055 -0.01264 -0.02522 -0.03786 -1.50037 D7 0.66762 0.00092 0.05515 0.02366 0.07881 0.74642 D8 2.82970 0.00059 0.05286 0.02223 0.07506 2.90477 D9 -1.42647 0.00018 0.04457 0.03285 0.07743 -1.34904 D10 2.83020 0.00058 0.05461 0.02104 0.07563 2.90583 D11 -1.29090 0.00025 0.05232 0.01961 0.07189 -1.21901 D12 0.73611 -0.00016 0.04402 0.03023 0.07426 0.81038 D13 -1.42641 0.00021 0.04646 0.03182 0.07830 -1.34811 D14 0.73568 -0.00012 0.04418 0.03038 0.07456 0.81024 D15 2.76269 -0.00053 0.03588 0.04100 0.07693 2.83962 D16 0.02796 0.00009 0.00974 -0.00429 0.00546 0.03342 D17 -3.10084 0.00036 0.01423 -0.00142 0.01281 -3.08803 D18 3.11892 -0.00033 -0.01112 -0.00132 -0.01239 3.10653 D19 -0.00988 -0.00007 -0.00662 0.00155 -0.00505 -0.01493 D20 0.22167 0.00027 0.01082 0.01308 0.02389 0.24555 D21 -2.93125 -0.00004 0.00223 0.01233 0.01455 -2.91670 D22 -2.93250 0.00001 0.00648 0.01025 0.01674 -2.91576 D23 0.19777 -0.00029 -0.00211 0.00950 0.00740 0.20517 D24 0.02968 0.00002 0.00413 -0.00173 0.00240 0.03208 D25 3.11885 -0.00037 -0.01646 0.00198 -0.01445 3.10440 D26 -3.10040 0.00033 0.01298 -0.00097 0.01199 -3.08841 D27 -0.01123 -0.00006 -0.00762 0.00274 -0.00486 -0.01609 D28 -0.47649 -0.00071 -0.03745 -0.01642 -0.05384 -0.53033 D29 -2.63064 -0.00026 -0.03236 -0.01683 -0.04916 -2.67980 D30 1.62907 0.00013 -0.02588 -0.02618 -0.05208 1.57700 D31 2.71638 -0.00033 -0.01730 -0.01993 -0.03719 2.67919 D32 0.56224 0.00012 -0.01220 -0.02035 -0.03252 0.52972 D33 -1.46123 0.00051 -0.00573 -0.02970 -0.03543 -1.49667 Item Value Threshold Converged? Maximum Force 0.002941 0.000450 NO RMS Force 0.000785 0.000300 NO Maximum Displacement 0.122825 0.001800 NO RMS Displacement 0.034403 0.001200 NO Predicted change in Energy=-1.770044D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.209376 0.745620 -0.191967 2 6 0 -0.097884 1.417525 0.163466 3 6 0 -1.244122 0.716367 0.155367 4 6 0 -1.243400 -0.717060 -0.156117 5 6 0 -0.096585 -1.417287 -0.162977 6 6 0 1.210282 -0.744501 0.192073 7 1 0 2.054152 1.256608 0.284775 8 1 0 -0.100926 2.486970 0.362388 9 1 0 -0.098936 -2.487129 -0.359981 10 1 0 2.054979 -1.254273 -0.286212 11 1 0 -2.193305 -1.205361 -0.362295 12 1 0 -2.194646 1.203555 0.361374 13 1 0 1.367616 -0.844303 1.280297 14 1 0 1.365215 0.844152 -1.280516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512190 0.000000 3 C 2.478134 1.343708 0.000000 4 C 2.856016 2.443521 1.466880 0.000000 5 C 2.526765 2.853547 2.443495 1.343708 0.000000 6 C 1.538813 2.527147 2.856499 2.478416 1.512152 7 H 1.096375 2.161450 3.344730 3.868281 3.460616 8 H 2.248667 1.087792 2.117732 3.440916 3.939448 9 H 3.491500 3.939584 3.440847 2.117665 1.087831 10 H 2.173361 3.460569 3.868138 3.344373 2.161247 11 H 3.926013 3.398051 2.204986 1.087781 2.116809 12 H 3.478973 2.116923 1.087790 2.204865 3.397885 13 H 2.172661 2.917339 3.243815 2.982764 2.134300 14 H 1.104053 2.134127 2.981062 3.241377 2.915452 6 7 8 9 10 6 C 0.000000 7 H 2.173740 0.000000 8 H 3.491515 2.482776 0.000000 9 H 2.248459 4.366585 5.026279 0.000000 10 H 1.096420 2.574986 4.366407 2.482886 0.000000 11 H 3.479098 4.951857 4.305407 2.455467 4.249247 12 H 3.926464 4.249820 2.455772 4.305056 4.951727 13 H 1.104059 2.424091 3.754537 2.745936 1.759118 14 H 2.171713 1.759230 2.747281 3.753472 2.422355 11 12 13 14 11 H 0.000000 12 H 2.515269 0.000000 13 H 3.938101 4.210446 0.000000 14 H 4.207933 3.936697 3.067352 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.189713 -0.737177 0.243393 2 6 0 -0.121449 -1.424694 -0.064652 3 6 0 -1.263679 -0.718151 -0.105400 4 6 0 -1.254713 0.733422 0.105764 5 6 0 -0.103932 1.425893 0.064093 6 6 0 1.198985 0.722639 -0.243225 7 1 0 2.031432 -1.284849 -0.196612 8 1 0 -0.130632 -2.505338 -0.188808 9 1 0 -0.100141 2.506831 0.186308 10 1 0 2.046705 1.259584 0.198587 11 1 0 -2.201767 1.240267 0.277423 12 1 0 -2.217018 -1.213052 -0.277172 13 1 0 1.356571 0.745713 -1.335737 14 1 0 1.345302 -0.760746 1.336174 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0550605 5.0458576 2.6774675 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.6129617169 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.42D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\exercise 2\cyclohexane opt freq min B.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002484 0.000030 -0.001558 Ang= 0.34 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066706. 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) = -233.418905214 A.U. after 11 cycles NFock= 11 Conv=0.19D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000105353 0.000261748 -0.000462821 2 6 -0.000487275 -0.000453816 0.000214606 3 6 0.000135546 0.000395772 0.000043442 4 6 0.000171080 -0.000382910 -0.000039347 5 6 -0.000490542 0.000359274 -0.000181186 6 6 -0.000094372 -0.000269428 0.000431102 7 1 0.000011463 -0.000052998 -0.000157635 8 1 0.000140796 0.000039820 -0.000080396 9 1 0.000140453 -0.000015083 0.000037482 10 1 -0.000001556 0.000045483 0.000177941 11 1 -0.000036520 0.000055417 0.000057318 12 1 -0.000025505 -0.000044595 -0.000043955 13 1 0.000310504 -0.000065302 -0.000264201 14 1 0.000331281 0.000126617 0.000267650 ------------------------------------------------------------------- Cartesian Forces: Max 0.000490542 RMS 0.000233930 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000261717 RMS 0.000110782 Search for a local minimum. Step number 18 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 12 15 16 17 18 DE= -1.75D-04 DEPred=-1.77D-04 R= 9.91D-01 TightC=F SS= 1.41D+00 RLast= 2.83D-01 DXNew= 3.4631D-01 8.4798D-01 Trust test= 9.91D-01 RLast= 2.83D-01 DXMaxT set to 3.46D-01 ITU= 1 -1 1 1 1 0 -1 0 0 0 0 0 -1 1 1 1 1 0 Eigenvalues --- 0.00221 0.01287 0.01472 0.01658 0.02007 Eigenvalues --- 0.02058 0.02365 0.03833 0.03997 0.05351 Eigenvalues --- 0.05476 0.09314 0.09403 0.09673 0.12012 Eigenvalues --- 0.12275 0.15601 0.15959 0.15998 0.20476 Eigenvalues --- 0.20963 0.21998 0.28547 0.29642 0.31198 Eigenvalues --- 0.32006 0.32520 0.32526 0.32877 0.34952 Eigenvalues --- 0.34978 0.35059 0.35069 0.35956 0.53874 Eigenvalues --- 0.57479 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 RFO step: Lambda=-2.52875270D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.59035 0.14700 0.26265 Iteration 1 RMS(Cart)= 0.00719888 RMS(Int)= 0.00003925 Iteration 2 RMS(Cart)= 0.00003223 RMS(Int)= 0.00002704 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002704 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85762 0.00014 -0.00093 0.00099 0.00007 2.85770 R2 2.90794 0.00021 0.00058 0.00096 0.00156 2.90950 R3 2.07185 -0.00008 0.00083 -0.00080 0.00002 2.07187 R4 2.08636 -0.00021 -0.00014 -0.00049 -0.00063 2.08573 R5 2.53924 -0.00023 0.00017 -0.00078 -0.00062 2.53862 R6 2.05563 0.00002 0.00026 -0.00012 0.00014 2.05577 R7 2.77200 0.00012 -0.00026 0.00079 0.00051 2.77251 R8 2.05562 -0.00001 -0.00006 0.00001 -0.00005 2.05558 R9 2.53924 -0.00021 0.00018 -0.00078 -0.00061 2.53863 R10 2.05561 0.00000 -0.00004 0.00000 -0.00004 2.05557 R11 2.85755 0.00017 -0.00099 0.00108 0.00010 2.85765 R12 2.05570 0.00001 0.00024 -0.00014 0.00011 2.05581 R13 2.07193 -0.00010 0.00089 -0.00088 0.00000 2.07194 R14 2.08637 -0.00021 -0.00014 -0.00050 -0.00064 2.08573 A1 1.95208 -0.00017 0.00158 0.00009 0.00178 1.95386 A2 1.93564 0.00012 0.00052 -0.00104 -0.00055 1.93510 A3 1.89032 0.00011 0.00113 0.00065 0.00175 1.89207 A4 1.92021 -0.00001 -0.00099 -0.00013 -0.00116 1.91905 A5 1.90965 0.00013 0.00149 0.00018 0.00165 1.91129 A6 1.85290 -0.00018 -0.00397 0.00029 -0.00367 1.84923 A7 2.09922 0.00021 0.00128 0.00088 0.00223 2.10145 A8 2.07400 -0.00026 -0.00144 -0.00114 -0.00259 2.07141 A9 2.10799 0.00005 0.00004 0.00025 0.00027 2.10826 A10 2.10687 -0.00007 0.00010 0.00005 0.00017 2.10705 A11 2.10663 0.00009 0.00010 0.00035 0.00044 2.10706 A12 2.06951 -0.00002 -0.00019 -0.00041 -0.00061 2.06890 A13 2.10684 -0.00006 0.00012 0.00007 0.00021 2.10705 A14 2.06972 -0.00005 -0.00017 -0.00052 -0.00070 2.06902 A15 2.10644 0.00010 0.00005 0.00045 0.00049 2.10693 A16 2.09966 0.00017 0.00149 0.00056 0.00211 2.10177 A17 2.10782 0.00006 0.00000 0.00034 0.00032 2.10814 A18 2.07368 -0.00023 -0.00163 -0.00087 -0.00251 2.07117 A19 1.95167 -0.00014 0.00149 0.00033 0.00193 1.95360 A20 1.91965 -0.00001 -0.00115 0.00016 -0.00104 1.91861 A21 1.91092 0.00008 0.00185 -0.00054 0.00129 1.91221 A22 1.93536 0.00011 0.00028 -0.00076 -0.00052 1.93484 A23 1.89059 0.00012 0.00133 0.00042 0.00172 1.89231 A24 1.85267 -0.00016 -0.00402 0.00041 -0.00360 1.84907 D1 -0.53176 -0.00009 0.00526 0.00262 0.00786 -0.52391 D2 2.67700 -0.00003 0.00661 0.00273 0.00932 2.68632 D3 -2.68247 -0.00004 0.00503 0.00348 0.00848 -2.67398 D4 0.52629 0.00001 0.00637 0.00359 0.00995 0.53624 D5 1.57405 0.00004 0.00886 0.00333 0.01219 1.58624 D6 -1.50037 0.00010 0.01021 0.00343 0.01365 -1.48672 D7 0.74642 0.00000 -0.00916 -0.00309 -0.01224 0.73418 D8 2.90477 0.00004 -0.00858 -0.00373 -0.01230 2.89246 D9 -1.34904 -0.00011 -0.01303 -0.00346 -0.01650 -1.36554 D10 2.90583 0.00003 -0.00809 -0.00446 -0.01254 2.89330 D11 -1.21901 0.00007 -0.00751 -0.00510 -0.01260 -1.23160 D12 0.81038 -0.00008 -0.01196 -0.00483 -0.01679 0.79358 D13 -1.34811 -0.00012 -0.01260 -0.00408 -0.01668 -1.36479 D14 0.81024 -0.00008 -0.01202 -0.00472 -0.01674 0.79350 D15 2.83962 -0.00023 -0.01647 -0.00445 -0.02094 2.81868 D16 0.03342 0.00005 0.00185 -0.00083 0.00102 0.03444 D17 -3.08803 0.00006 0.00072 0.00022 0.00095 -3.08708 D18 3.10653 -0.00002 0.00041 -0.00100 -0.00059 3.10593 D19 -0.01493 -0.00001 -0.00071 0.00006 -0.00065 -0.01558 D20 0.24555 0.00001 -0.00525 -0.00064 -0.00587 0.23968 D21 -2.91670 -0.00001 -0.00502 -0.00079 -0.00581 -2.92251 D22 -2.91576 0.00000 -0.00414 -0.00167 -0.00580 -2.92156 D23 0.20517 -0.00002 -0.00392 -0.00182 -0.00574 0.19944 D24 0.03208 0.00004 0.00075 0.00029 0.00104 0.03313 D25 3.10440 -0.00002 -0.00098 0.00073 -0.00026 3.10414 D26 -3.08841 0.00006 0.00053 0.00045 0.00099 -3.08742 D27 -0.01609 0.00000 -0.00120 0.00089 -0.00031 -0.01641 D28 -0.53033 -0.00009 0.00635 0.00145 0.00778 -0.52255 D29 -2.67980 -0.00006 0.00657 0.00157 0.00812 -2.67168 D30 1.57700 0.00001 0.01048 0.00126 0.01173 1.58873 D31 2.67919 -0.00004 0.00798 0.00098 0.00895 2.68814 D32 0.52972 -0.00001 0.00821 0.00109 0.00929 0.53901 D33 -1.49667 0.00005 0.01211 0.00078 0.01290 -1.48376 Item Value Threshold Converged? Maximum Force 0.000262 0.000450 YES RMS Force 0.000111 0.000300 YES Maximum Displacement 0.021650 0.001800 NO RMS Displacement 0.007200 0.001200 NO Predicted change in Energy=-7.169867D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.209671 0.746896 -0.188662 2 6 0 -0.099774 1.417582 0.161151 3 6 0 -1.246022 0.717076 0.152567 4 6 0 -1.245312 -0.717852 -0.153225 5 6 0 -0.098504 -1.417465 -0.160688 6 6 0 1.210523 -0.745787 0.188683 7 1 0 2.051033 1.255872 0.296232 8 1 0 -0.102663 2.487991 0.355243 9 1 0 -0.100662 -2.488189 -0.353158 10 1 0 2.051855 -1.253669 -0.297481 11 1 0 -2.195845 -1.206878 -0.354627 12 1 0 -2.197108 1.205064 0.353905 13 1 0 1.378390 -0.852417 1.274341 14 1 0 1.376234 0.852659 -1.274605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512228 0.000000 3 C 2.479467 1.343379 0.000000 4 C 2.858965 2.443597 1.467150 0.000000 5 C 2.529143 2.853256 2.443602 1.343384 0.000000 6 C 1.539641 2.529388 2.859351 2.479678 1.512205 7 H 1.096388 2.161104 3.343877 3.868266 3.460638 8 H 2.247101 1.087867 2.117661 3.441165 3.939389 9 H 3.494254 3.939488 3.441124 2.117614 1.087888 10 H 2.173333 3.460554 3.868123 3.343534 2.160923 11 H 3.929671 3.398136 2.204769 1.087760 2.116789 12 H 3.480005 2.116867 1.087765 2.204700 3.398029 13 H 2.174085 2.928661 3.257181 2.989961 2.135370 14 H 1.103721 2.135213 2.988550 3.255226 2.927307 6 7 8 9 10 6 C 0.000000 7 H 2.173629 0.000000 8 H 3.494212 2.481936 0.000000 9 H 2.246945 4.366863 5.026351 0.000000 10 H 1.096421 2.578816 4.366694 2.482029 0.000000 11 H 3.480105 4.952244 4.305506 2.455922 4.248342 12 H 3.930021 4.248836 2.456136 4.305246 4.952106 13 H 1.103723 2.419509 3.767835 2.740821 1.756469 14 H 2.173408 1.756548 2.741869 3.767168 2.418233 11 12 13 14 11 H 0.000000 12 H 2.513858 0.000000 13 H 3.943898 4.226656 0.000000 14 H 4.224665 3.942715 3.066661 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.192128 -0.736947 0.239036 2 6 0 -0.119993 -1.424728 -0.064491 3 6 0 -1.263495 -0.720783 -0.103613 4 6 0 -1.257122 0.731594 0.103965 5 6 0 -0.107589 1.425608 0.063956 6 6 0 1.198738 0.726630 -0.238867 7 1 0 2.031403 -1.280981 -0.210088 8 1 0 -0.127099 -2.505833 -0.185397 9 1 0 -0.105528 2.506937 0.183223 10 1 0 2.042140 1.263081 0.211724 11 1 0 -2.205699 1.236888 0.271600 12 1 0 -2.216517 -1.217602 -0.271397 13 1 0 1.366813 0.758583 -1.329249 14 1 0 1.358485 -0.769323 1.329668 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0542994 5.0407820 2.6732015 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5503770990 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.41D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\exercise 2\cyclohexane opt freq min B.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000538 -0.000006 -0.000893 Ang= -0.12 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066706. 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) = -233.418911617 A.U. after 9 cycles NFock= 9 Conv=0.58D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000041068 0.000064585 -0.000146886 2 6 -0.000098152 -0.000092054 0.000048337 3 6 0.000044360 0.000061662 0.000012604 4 6 0.000060515 -0.000059508 -0.000000762 5 6 -0.000102129 0.000044869 -0.000029689 6 6 0.000053073 -0.000072900 0.000120254 7 1 -0.000020948 -0.000013081 0.000012319 8 1 0.000032380 0.000012968 -0.000020201 9 1 0.000032550 0.000000674 -0.000014620 10 1 -0.000027669 0.000006264 0.000005119 11 1 -0.000000689 0.000001667 0.000004078 12 1 0.000005832 0.000004004 0.000003668 13 1 -0.000018205 0.000036005 -0.000035369 14 1 -0.000001987 0.000004844 0.000041147 ------------------------------------------------------------------- Cartesian Forces: Max 0.000146886 RMS 0.000050262 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000070154 RMS 0.000020138 Search for a local minimum. Step number 19 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 12 15 16 17 18 19 DE= -6.40D-06 DEPred=-7.17D-06 R= 8.93D-01 TightC=F SS= 1.41D+00 RLast= 6.03D-02 DXNew= 5.8243D-01 1.8086D-01 Trust test= 8.93D-01 RLast= 6.03D-02 DXMaxT set to 3.46D-01 ITU= 1 1 -1 1 1 1 0 -1 0 0 0 0 0 -1 1 1 1 1 0 Eigenvalues --- 0.00253 0.01268 0.01473 0.01659 0.02007 Eigenvalues --- 0.02072 0.02362 0.03814 0.04024 0.05323 Eigenvalues --- 0.05466 0.09319 0.09399 0.09706 0.11968 Eigenvalues --- 0.12081 0.15488 0.15957 0.15996 0.20413 Eigenvalues --- 0.20637 0.21996 0.28674 0.29094 0.31199 Eigenvalues --- 0.31853 0.32519 0.32525 0.32857 0.34949 Eigenvalues --- 0.34982 0.35061 0.35069 0.35825 0.53885 Eigenvalues --- 0.57274 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 RFO step: Lambda=-8.08738704D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.03674 0.02255 -0.03365 -0.02564 Iteration 1 RMS(Cart)= 0.00128538 RMS(Int)= 0.00000581 Iteration 2 RMS(Cart)= 0.00000106 RMS(Int)= 0.00000575 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000575 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85770 0.00000 0.00017 -0.00009 0.00008 2.85778 R2 2.90950 0.00003 -0.00024 0.00027 0.00002 2.90952 R3 2.07187 -0.00002 -0.00016 0.00008 -0.00008 2.07180 R4 2.08573 -0.00004 -0.00008 -0.00004 -0.00013 2.08561 R5 2.53862 -0.00007 -0.00011 0.00001 -0.00010 2.53852 R6 2.05577 0.00001 -0.00005 0.00007 0.00002 2.05579 R7 2.77251 0.00003 0.00022 -0.00013 0.00009 2.77261 R8 2.05558 0.00000 0.00000 -0.00001 -0.00001 2.05557 R9 2.53863 -0.00006 -0.00011 0.00001 -0.00010 2.53853 R10 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R11 2.85765 0.00002 0.00018 -0.00007 0.00011 2.85776 R12 2.05581 0.00000 -0.00005 0.00004 0.00000 2.05581 R13 2.07194 -0.00003 -0.00017 0.00006 -0.00011 2.07182 R14 2.08573 -0.00004 -0.00008 -0.00004 -0.00013 2.08561 A1 1.95386 -0.00004 -0.00034 -0.00032 -0.00068 1.95318 A2 1.93510 0.00000 -0.00001 -0.00009 -0.00009 1.93500 A3 1.89207 0.00001 0.00004 0.00030 0.00035 1.89241 A4 1.91905 0.00000 0.00010 -0.00016 -0.00005 1.91899 A5 1.91129 0.00002 0.00001 0.00024 0.00025 1.91155 A6 1.84923 0.00000 0.00023 0.00006 0.00029 1.84952 A7 2.10145 0.00003 -0.00024 0.00018 -0.00008 2.10137 A8 2.07141 -0.00005 0.00018 -0.00036 -0.00018 2.07123 A9 2.10826 0.00002 0.00006 0.00018 0.00024 2.10850 A10 2.10705 -0.00001 -0.00006 -0.00010 -0.00016 2.10689 A11 2.10706 0.00000 0.00010 -0.00004 0.00006 2.10712 A12 2.06890 0.00001 -0.00005 0.00013 0.00009 2.06899 A13 2.10705 0.00000 -0.00005 -0.00009 -0.00015 2.10690 A14 2.06902 0.00000 -0.00005 0.00008 0.00002 2.06904 A15 2.10693 0.00000 0.00011 0.00002 0.00013 2.10706 A16 2.10177 0.00001 -0.00027 0.00003 -0.00026 2.10151 A17 2.10814 0.00003 0.00006 0.00024 0.00030 2.10844 A18 2.07117 -0.00003 0.00020 -0.00025 -0.00004 2.07113 A19 1.95360 -0.00001 -0.00031 -0.00021 -0.00055 1.95305 A20 1.91861 0.00000 0.00010 0.00008 0.00019 1.91880 A21 1.91221 -0.00001 -0.00004 -0.00021 -0.00024 1.91197 A22 1.93484 0.00000 0.00001 0.00004 0.00006 1.93489 A23 1.89231 0.00002 0.00002 0.00018 0.00021 1.89252 A24 1.84907 0.00001 0.00024 0.00015 0.00038 1.84945 D1 -0.52391 -0.00002 -0.00132 -0.00021 -0.00152 -0.52543 D2 2.68632 -0.00001 -0.00106 -0.00029 -0.00134 2.68498 D3 -2.67398 0.00001 -0.00120 0.00029 -0.00090 -2.67488 D4 0.53624 0.00002 -0.00093 0.00021 -0.00072 0.53553 D5 1.58624 0.00000 -0.00149 0.00009 -0.00140 1.58484 D6 -1.48672 0.00001 -0.00123 0.00001 -0.00122 -1.48794 D7 0.73418 0.00002 0.00197 0.00067 0.00264 0.73682 D8 2.89246 0.00000 0.00183 0.00063 0.00246 2.89492 D9 -1.36554 0.00001 0.00216 0.00073 0.00289 -1.36265 D10 2.89330 0.00000 0.00179 0.00021 0.00200 2.89530 D11 -1.23160 -0.00002 0.00166 0.00017 0.00182 -1.22978 D12 0.79358 -0.00001 0.00198 0.00027 0.00225 0.79583 D13 -1.36479 0.00001 0.00213 0.00034 0.00247 -1.36232 D14 0.79350 -0.00001 0.00200 0.00029 0.00229 0.79579 D15 2.81868 0.00000 0.00232 0.00039 0.00272 2.82140 D16 0.03444 0.00000 -0.00004 -0.00024 -0.00028 0.03416 D17 -3.08708 0.00001 0.00021 -0.00022 -0.00001 -3.08708 D18 3.10593 -0.00001 -0.00030 -0.00018 -0.00048 3.10545 D19 -0.01558 0.00000 -0.00005 -0.00016 -0.00021 -0.01579 D20 0.23968 0.00001 0.00076 0.00020 0.00095 0.24063 D21 -2.92251 0.00001 0.00056 0.00063 0.00119 -2.92132 D22 -2.92156 0.00001 0.00051 0.00017 0.00069 -2.92087 D23 0.19944 0.00000 0.00031 0.00061 0.00093 0.20036 D24 0.03313 0.00000 0.00001 0.00043 0.00045 0.03357 D25 3.10414 -0.00001 -0.00019 0.00070 0.00051 3.10465 D26 -3.08742 0.00001 0.00022 -0.00001 0.00020 -3.08722 D27 -0.01641 0.00000 0.00001 0.00025 0.00027 -0.01614 D28 -0.52255 -0.00002 -0.00137 -0.00089 -0.00226 -0.52482 D29 -2.67168 -0.00001 -0.00129 -0.00087 -0.00216 -2.67384 D30 1.58873 -0.00003 -0.00160 -0.00117 -0.00277 1.58596 D31 2.68814 -0.00002 -0.00117 -0.00117 -0.00234 2.68580 D32 0.53901 0.00000 -0.00109 -0.00115 -0.00223 0.53677 D33 -1.48376 -0.00002 -0.00139 -0.00145 -0.00284 -1.48661 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.004526 0.001800 NO RMS Displacement 0.001286 0.001200 NO Predicted change in Energy=-2.158377D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.209599 0.746684 -0.189531 2 6 0 -0.099576 1.417348 0.161510 3 6 0 -1.245804 0.716903 0.153340 4 6 0 -1.245149 -0.717844 -0.153542 5 6 0 -0.098335 -1.417343 -0.161309 6 6 0 1.210366 -0.745604 0.189421 7 1 0 2.051332 1.255939 0.294329 8 1 0 -0.102065 2.487711 0.355925 9 1 0 -0.100006 -2.487847 -0.355001 10 1 0 2.052293 -1.253954 -0.295086 11 1 0 -2.195651 -1.206624 -0.355681 12 1 0 -2.196770 1.204755 0.355551 13 1 0 1.376539 -0.850738 1.275417 14 1 0 1.375045 0.851497 -1.275669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512270 0.000000 3 C 2.479405 1.343327 0.000000 4 C 2.858658 2.443490 1.467200 0.000000 5 C 2.528734 2.853014 2.443500 1.343332 0.000000 6 C 1.539652 2.528852 2.858846 2.479506 1.512264 7 H 1.096347 2.161042 3.343882 3.868229 3.460507 8 H 2.247034 1.087879 2.117768 3.441189 3.939161 9 H 3.493513 3.939205 3.441175 2.117746 1.087887 10 H 2.173436 3.460473 3.868178 3.343736 2.160970 11 H 3.929217 3.397977 2.204828 1.087759 2.116818 12 H 3.479984 2.116854 1.087762 2.204800 3.397936 13 H 2.173867 2.926418 3.254725 2.988784 2.135527 14 H 1.103655 2.135458 2.988148 3.253832 2.925796 6 7 8 9 10 6 C 0.000000 7 H 2.173570 0.000000 8 H 3.493498 2.481568 0.000000 9 H 2.246971 4.366443 5.026092 0.000000 10 H 1.096361 2.578172 4.366363 2.481627 0.000000 11 H 3.480033 4.952131 4.305531 2.456270 4.248640 12 H 3.929386 4.248852 2.456372 4.305416 4.952081 13 H 1.103655 2.419911 3.765233 2.742002 1.756619 14 H 2.173555 1.756654 2.742471 3.764921 2.419324 11 12 13 14 11 H 0.000000 12 H 2.514080 0.000000 13 H 3.943055 4.223712 0.000000 14 H 4.222809 3.942529 3.066863 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.193679 -0.733961 0.239967 2 6 0 -0.116651 -1.424838 -0.064475 3 6 0 -1.261719 -0.723568 -0.104071 4 6 0 -1.258652 0.728767 0.104230 5 6 0 -0.110683 1.425265 0.064236 6 6 0 1.196857 0.729000 -0.239893 7 1 0 2.034503 -1.276428 -0.208051 8 1 0 -0.120935 -2.505963 -0.185426 9 1 0 -0.110560 2.506489 0.184456 10 1 0 2.039690 1.267818 0.208789 11 1 0 -2.208318 1.231771 0.272584 12 1 0 -2.213518 -1.222500 -0.272509 13 1 0 1.363052 0.759537 -1.330535 14 1 0 1.359103 -0.764717 1.330721 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547461 5.0411703 2.6739796 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5608313930 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.42D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\exercise 2\cyclohexane opt freq min B.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000090 -0.000023 -0.001126 Ang= 0.13 deg. Keep R1 ints in memory in canonical form, NReq=17066706. 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) = -233.418911859 A.U. after 7 cycles NFock= 7 Conv=0.58D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007424 0.000001196 -0.000010452 2 6 -0.000009643 -0.000013068 -0.000004408 3 6 -0.000004843 0.000008367 0.000007270 4 6 0.000002945 -0.000009578 -0.000000767 5 6 -0.000012044 -0.000005440 0.000012636 6 6 0.000008561 -0.000005047 -0.000001853 7 1 0.000004329 0.000003068 0.000009370 8 1 0.000002906 0.000005551 -0.000011107 9 1 0.000003340 0.000000126 -0.000004172 10 1 0.000001137 -0.000006524 -0.000001820 11 1 -0.000000714 0.000000719 -0.000001579 12 1 0.000002122 0.000001693 0.000004157 13 1 -0.000006143 0.000015689 -0.000006337 14 1 0.000000623 0.000003248 0.000009061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015689 RMS 0.000006783 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010319 RMS 0.000004223 Search for a local minimum. Step number 20 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 12 15 16 17 18 19 20 DE= -2.42D-07 DEPred=-2.16D-07 R= 1.12D+00 Trust test= 1.12D+00 RLast= 1.02D-02 DXMaxT set to 3.46D-01 ITU= 0 1 1 -1 1 1 1 0 -1 0 0 0 0 0 -1 1 1 1 1 0 Eigenvalues --- 0.00261 0.01092 0.01472 0.01659 0.02006 Eigenvalues --- 0.02086 0.02339 0.03754 0.04140 0.05393 Eigenvalues --- 0.05466 0.09252 0.09411 0.09705 0.11783 Eigenvalues --- 0.12150 0.15368 0.15956 0.15992 0.20200 Eigenvalues --- 0.20800 0.21990 0.28449 0.29277 0.31161 Eigenvalues --- 0.31725 0.32519 0.32521 0.33023 0.34946 Eigenvalues --- 0.34993 0.35057 0.35069 0.35783 0.53881 Eigenvalues --- 0.57434 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.14360 -0.10411 -0.02943 0.00002 -0.01009 Iteration 1 RMS(Cart)= 0.00018748 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85778 0.00000 0.00003 0.00000 0.00002 2.85780 R2 2.90952 0.00000 0.00011 -0.00007 0.00005 2.90957 R3 2.07180 0.00001 -0.00002 0.00004 0.00003 2.07182 R4 2.08561 -0.00001 -0.00002 -0.00003 -0.00004 2.08556 R5 2.53852 0.00000 -0.00002 0.00001 -0.00002 2.53851 R6 2.05579 0.00000 0.00001 0.00001 0.00002 2.05581 R7 2.77261 0.00001 -0.00001 0.00005 0.00004 2.77264 R8 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R9 2.53853 0.00000 -0.00002 0.00000 -0.00002 2.53851 R10 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R11 2.85776 0.00001 0.00003 0.00000 0.00004 2.85780 R12 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 R13 2.07182 0.00001 -0.00002 0.00003 0.00001 2.07183 R14 2.08561 -0.00001 -0.00002 -0.00003 -0.00004 2.08556 A1 1.95318 -0.00001 -0.00001 0.00000 -0.00002 1.95317 A2 1.93500 0.00000 -0.00007 -0.00002 -0.00009 1.93491 A3 1.89241 0.00000 0.00005 -0.00001 0.00004 1.89246 A4 1.91899 0.00000 -0.00003 -0.00004 -0.00006 1.91893 A5 1.91155 0.00000 0.00002 0.00009 0.00011 1.91166 A6 1.84952 0.00000 0.00006 -0.00003 0.00002 1.84954 A7 2.10137 0.00001 0.00009 0.00003 0.00011 2.10148 A8 2.07123 -0.00001 -0.00011 -0.00001 -0.00012 2.07111 A9 2.10850 0.00000 0.00003 -0.00002 0.00001 2.10851 A10 2.10689 0.00000 0.00000 -0.00001 -0.00001 2.10688 A11 2.10712 0.00000 0.00000 -0.00001 -0.00001 2.10711 A12 2.06899 0.00000 0.00001 0.00002 0.00002 2.06902 A13 2.10690 0.00000 0.00000 -0.00001 -0.00001 2.10689 A14 2.06904 0.00000 0.00000 0.00000 -0.00001 2.06903 A15 2.10706 0.00000 0.00001 0.00002 0.00002 2.10708 A16 2.10151 0.00000 0.00005 -0.00003 0.00002 2.10153 A17 2.10844 0.00000 0.00004 0.00001 0.00005 2.10849 A18 2.07113 0.00000 -0.00008 0.00003 -0.00005 2.07108 A19 1.95305 0.00001 0.00001 0.00006 0.00007 1.95312 A20 1.91880 0.00000 0.00002 0.00004 0.00007 1.91886 A21 1.91197 -0.00001 -0.00008 -0.00008 -0.00016 1.91181 A22 1.93489 0.00000 -0.00004 0.00002 -0.00002 1.93488 A23 1.89252 0.00000 0.00002 -0.00005 -0.00003 1.89249 A24 1.84945 0.00000 0.00007 0.00000 0.00007 1.84952 D1 -0.52543 0.00000 0.00021 0.00019 0.00040 -0.52503 D2 2.68498 0.00000 0.00014 0.00023 0.00038 2.68536 D3 -2.67488 0.00000 0.00031 0.00025 0.00056 -2.67432 D4 0.53553 0.00000 0.00024 0.00029 0.00054 0.53606 D5 1.58484 0.00000 0.00025 0.00030 0.00056 1.58540 D6 -1.48794 0.00000 0.00019 0.00035 0.00053 -1.48740 D7 0.73682 0.00000 -0.00020 -0.00005 -0.00025 0.73656 D8 2.89492 0.00000 -0.00023 0.00004 -0.00018 2.89474 D9 -1.36265 0.00000 -0.00017 0.00002 -0.00016 -1.36280 D10 2.89530 0.00000 -0.00033 -0.00010 -0.00043 2.89487 D11 -1.22978 0.00000 -0.00035 0.00000 -0.00036 -1.23014 D12 0.79583 0.00000 -0.00030 -0.00003 -0.00033 0.79551 D13 -1.36232 0.00000 -0.00026 -0.00011 -0.00037 -1.36269 D14 0.79579 0.00000 -0.00029 -0.00001 -0.00030 0.79549 D15 2.82140 0.00000 -0.00024 -0.00003 -0.00027 2.82113 D16 0.03416 0.00000 -0.00010 -0.00020 -0.00031 0.03385 D17 -3.08708 0.00000 -0.00006 -0.00010 -0.00016 -3.08725 D18 3.10545 0.00000 -0.00004 -0.00025 -0.00029 3.10517 D19 -0.01579 0.00000 0.00000 -0.00014 -0.00014 -0.01594 D20 0.24063 0.00000 -0.00003 0.00010 0.00007 0.24070 D21 -2.92132 0.00000 0.00005 0.00017 0.00022 -2.92110 D22 -2.92087 0.00000 -0.00007 0.00000 -0.00007 -2.92094 D23 0.20036 0.00000 0.00001 0.00006 0.00008 0.20044 D24 0.03357 0.00000 0.00006 0.00001 0.00008 0.03365 D25 3.10465 0.00000 0.00018 0.00006 0.00024 3.10489 D26 -3.08722 0.00000 -0.00002 -0.00006 -0.00008 -3.08730 D27 -0.01614 0.00000 0.00010 -0.00001 0.00009 -0.01605 D28 -0.52482 0.00000 0.00004 -0.00004 0.00001 -0.52481 D29 -2.67384 0.00000 0.00004 -0.00015 -0.00011 -2.67395 D30 1.58596 -0.00001 -0.00004 -0.00013 -0.00017 1.58579 D31 2.68580 0.00000 -0.00008 -0.00008 -0.00016 2.68564 D32 0.53677 0.00000 -0.00008 -0.00019 -0.00028 0.53650 D33 -1.48661 -0.00001 -0.00016 -0.00017 -0.00034 -1.48694 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000838 0.001800 YES RMS Displacement 0.000187 0.001200 YES Predicted change in Energy=-1.516884D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5123 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5397 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0963 -DE/DX = 0.0 ! ! R4 R(1,14) 1.1037 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3433 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0879 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4672 -DE/DX = 0.0 ! ! R8 R(3,12) 1.0878 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3433 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0878 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5123 -DE/DX = 0.0 ! ! R12 R(5,9) 1.0879 -DE/DX = 0.0 ! ! R13 R(6,10) 1.0964 -DE/DX = 0.0 ! ! R14 R(6,13) 1.1037 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.9092 -DE/DX = 0.0 ! ! A2 A(2,1,7) 110.8675 -DE/DX = 0.0 ! ! A3 A(2,1,14) 108.4274 -DE/DX = 0.0 ! ! A4 A(6,1,7) 109.9503 -DE/DX = 0.0 ! ! A5 A(6,1,14) 109.5236 -DE/DX = 0.0 ! ! A6 A(7,1,14) 105.9696 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.3996 -DE/DX = 0.0 ! ! A8 A(1,2,8) 118.6727 -DE/DX = 0.0 ! ! A9 A(3,2,8) 120.8082 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.7161 -DE/DX = 0.0 ! ! A11 A(2,3,12) 120.7293 -DE/DX = 0.0 ! ! A12 A(4,3,12) 118.5447 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.7166 -DE/DX = 0.0 ! ! A14 A(3,4,11) 118.5474 -DE/DX = 0.0 ! ! A15 A(5,4,11) 120.7256 -DE/DX = 0.0 ! ! A16 A(4,5,6) 120.4078 -DE/DX = 0.0 ! ! A17 A(4,5,9) 120.8049 -DE/DX = 0.0 ! ! A18 A(6,5,9) 118.667 -DE/DX = 0.0 ! ! A19 A(1,6,5) 111.9017 -DE/DX = 0.0 ! ! A20 A(1,6,10) 109.9389 -DE/DX = 0.0 ! ! A21 A(1,6,13) 109.5479 -DE/DX = 0.0 ! ! A22 A(5,6,10) 110.8613 -DE/DX = 0.0 ! ! A23 A(5,6,13) 108.4332 -DE/DX = 0.0 ! ! A24 A(10,6,13) 105.9656 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -30.1048 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 153.8381 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -153.2594 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 30.6835 -DE/DX = 0.0 ! ! D5 D(14,1,2,3) 90.8045 -DE/DX = 0.0 ! ! D6 D(14,1,2,8) -85.2526 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 42.2165 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) 165.8669 -DE/DX = 0.0 ! ! D9 D(2,1,6,13) -78.074 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) 165.8883 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) -70.4612 -DE/DX = 0.0 ! ! D12 D(7,1,6,13) 45.5979 -DE/DX = 0.0 ! ! D13 D(14,1,6,5) -78.0553 -DE/DX = 0.0 ! ! D14 D(14,1,6,10) 45.5952 -DE/DX = 0.0 ! ! D15 D(14,1,6,13) 161.6543 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 1.9572 -DE/DX = 0.0 ! ! D17 D(1,2,3,12) -176.8769 -DE/DX = 0.0 ! ! D18 D(8,2,3,4) 177.9293 -DE/DX = 0.0 ! ! D19 D(8,2,3,12) -0.9048 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) 13.7872 -DE/DX = 0.0 ! ! D21 D(2,3,4,11) -167.3791 -DE/DX = 0.0 ! ! D22 D(12,3,4,5) -167.3536 -DE/DX = 0.0 ! ! D23 D(12,3,4,11) 11.48 -DE/DX = 0.0 ! ! D24 D(3,4,5,6) 1.9235 -DE/DX = 0.0 ! ! D25 D(3,4,5,9) 177.8834 -DE/DX = 0.0 ! ! D26 D(11,4,5,6) -176.8846 -DE/DX = 0.0 ! ! D27 D(11,4,5,9) -0.9247 -DE/DX = 0.0 ! ! D28 D(4,5,6,1) -30.0698 -DE/DX = 0.0 ! ! D29 D(4,5,6,10) -153.1998 -DE/DX = 0.0 ! ! D30 D(4,5,6,13) 90.869 -DE/DX = 0.0 ! ! D31 D(9,5,6,1) 153.885 -DE/DX = 0.0 ! ! D32 D(9,5,6,10) 30.7549 -DE/DX = 0.0 ! ! D33 D(9,5,6,13) -85.1763 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.209599 0.746684 -0.189531 2 6 0 -0.099576 1.417348 0.161510 3 6 0 -1.245804 0.716903 0.153340 4 6 0 -1.245149 -0.717844 -0.153542 5 6 0 -0.098335 -1.417343 -0.161309 6 6 0 1.210366 -0.745604 0.189421 7 1 0 2.051332 1.255939 0.294329 8 1 0 -0.102065 2.487711 0.355925 9 1 0 -0.100006 -2.487847 -0.355001 10 1 0 2.052293 -1.253954 -0.295086 11 1 0 -2.195651 -1.206624 -0.355681 12 1 0 -2.196770 1.204755 0.355551 13 1 0 1.376539 -0.850738 1.275417 14 1 0 1.375045 0.851497 -1.275669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512270 0.000000 3 C 2.479405 1.343327 0.000000 4 C 2.858658 2.443490 1.467200 0.000000 5 C 2.528734 2.853014 2.443500 1.343332 0.000000 6 C 1.539652 2.528852 2.858846 2.479506 1.512264 7 H 1.096347 2.161042 3.343882 3.868229 3.460507 8 H 2.247034 1.087879 2.117768 3.441189 3.939161 9 H 3.493513 3.939205 3.441175 2.117746 1.087887 10 H 2.173436 3.460473 3.868178 3.343736 2.160970 11 H 3.929217 3.397977 2.204828 1.087759 2.116818 12 H 3.479984 2.116854 1.087762 2.204800 3.397936 13 H 2.173867 2.926418 3.254725 2.988784 2.135527 14 H 1.103655 2.135458 2.988148 3.253832 2.925796 6 7 8 9 10 6 C 0.000000 7 H 2.173570 0.000000 8 H 3.493498 2.481568 0.000000 9 H 2.246971 4.366443 5.026092 0.000000 10 H 1.096361 2.578172 4.366363 2.481627 0.000000 11 H 3.480033 4.952131 4.305531 2.456270 4.248640 12 H 3.929386 4.248852 2.456372 4.305416 4.952081 13 H 1.103655 2.419911 3.765233 2.742002 1.756619 14 H 2.173555 1.756654 2.742471 3.764921 2.419324 11 12 13 14 11 H 0.000000 12 H 2.514080 0.000000 13 H 3.943055 4.223712 0.000000 14 H 4.222809 3.942529 3.066863 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.193679 -0.733961 0.239967 2 6 0 -0.116651 -1.424838 -0.064475 3 6 0 -1.261719 -0.723568 -0.104071 4 6 0 -1.258652 0.728767 0.104230 5 6 0 -0.110683 1.425265 0.064236 6 6 0 1.196857 0.729000 -0.239893 7 1 0 2.034503 -1.276428 -0.208051 8 1 0 -0.120935 -2.505963 -0.185426 9 1 0 -0.110560 2.506489 0.184456 10 1 0 2.039690 1.267818 0.208789 11 1 0 -2.208318 1.231771 0.272584 12 1 0 -2.213518 -1.222500 -0.272509 13 1 0 1.363052 0.759537 -1.330535 14 1 0 1.359103 -0.764717 1.330721 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547461 5.0411703 2.6739796 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18492 -10.18472 -10.18128 -10.18128 -10.17874 Alpha occ. eigenvalues -- -10.17842 -0.83031 -0.73482 -0.73433 -0.61257 Alpha occ. eigenvalues -- -0.58239 -0.50040 -0.48285 -0.43743 -0.41427 Alpha occ. eigenvalues -- -0.40956 -0.38582 -0.36472 -0.32812 -0.31320 Alpha occ. eigenvalues -- -0.29945 -0.20554 Alpha virt. eigenvalues -- -0.01710 0.08742 0.09761 0.13980 0.14121 Alpha virt. eigenvalues -- 0.15344 0.16856 0.17389 0.19453 0.21215 Alpha virt. eigenvalues -- 0.23454 0.25638 0.26987 0.34213 0.40889 Alpha virt. eigenvalues -- 0.48237 0.48783 0.53097 0.55217 0.58234 Alpha virt. eigenvalues -- 0.58619 0.60159 0.60877 0.63739 0.64308 Alpha virt. eigenvalues -- 0.64834 0.66196 0.72453 0.73462 0.76570 Alpha virt. eigenvalues -- 0.83398 0.85023 0.85168 0.86527 0.87668 Alpha virt. eigenvalues -- 0.90949 0.91247 0.94336 0.95277 0.96499 Alpha virt. eigenvalues -- 1.06337 1.06650 1.08636 1.16670 1.25075 Alpha virt. eigenvalues -- 1.34540 1.38592 1.41097 1.50861 1.51743 Alpha virt. eigenvalues -- 1.57898 1.59845 1.70368 1.72758 1.85286 Alpha virt. eigenvalues -- 1.86101 1.90209 1.93357 1.94361 2.00717 Alpha virt. eigenvalues -- 2.03641 2.05497 2.18143 2.18775 2.22655 Alpha virt. eigenvalues -- 2.23830 2.32793 2.38333 2.38950 2.52028 Alpha virt. eigenvalues -- 2.53032 2.55999 2.60914 2.67933 2.69184 Alpha virt. eigenvalues -- 2.74446 2.94596 3.17491 4.09921 4.16097 Alpha virt. eigenvalues -- 4.17206 4.37329 4.38663 4.60241 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 0.69145 0.71198 -0.00800 -0.03280 0.00256 2 2S 0.03478 0.03623 -0.00060 -0.00175 0.00008 3 2PX -0.00008 -0.00004 0.00012 0.00018 0.00006 4 2PY -0.00001 0.00005 -0.00011 0.00009 0.00001 5 2PZ 0.00004 -0.00003 -0.00005 0.00010 -0.00002 6 3S -0.01064 -0.01852 0.00100 0.00400 -0.00064 7 3PX 0.00102 0.00117 -0.00088 -0.00181 0.00021 8 3PY 0.00114 -0.00206 0.00024 -0.00051 0.00004 9 3PZ -0.00022 0.00101 0.00044 -0.00050 0.00015 10 4XX -0.00633 -0.00631 -0.00002 0.00000 0.00004 11 4YY -0.00652 -0.00617 0.00000 0.00006 0.00001 12 4ZZ -0.00625 -0.00625 0.00001 0.00024 -0.00004 13 4XY -0.00006 -0.00002 -0.00007 -0.00015 0.00004 14 4XZ -0.00003 -0.00006 -0.00003 -0.00007 0.00003 15 4YZ 0.00012 -0.00003 -0.00004 -0.00004 0.00002 16 2 C 1S 0.02233 0.02511 0.27351 0.94146 -0.11338 17 2S 0.00082 0.00114 0.01360 0.04684 -0.00611 18 2PX -0.00013 -0.00007 0.00002 0.00013 0.00020 19 2PY -0.00013 0.00001 0.00005 0.00015 -0.00020 20 2PZ -0.00001 -0.00003 0.00000 0.00005 -0.00002 21 3S 0.00307 0.00428 -0.00405 -0.01445 0.00518 22 3PX 0.00190 0.00164 0.00002 -0.00001 -0.00116 23 3PY 0.00127 0.00172 -0.00087 -0.00233 0.00152 24 3PZ 0.00035 0.00042 -0.00022 -0.00040 0.00013 25 4XX -0.00050 -0.00048 -0.00249 -0.00874 0.00087 26 4YY -0.00029 -0.00035 -0.00255 -0.00879 0.00094 27 4ZZ -0.00040 -0.00031 -0.00263 -0.00903 0.00096 28 4XY -0.00007 -0.00012 -0.00005 -0.00013 0.00001 29 4XZ -0.00003 -0.00007 -0.00001 0.00003 -0.00002 30 4YZ -0.00005 0.00004 0.00000 0.00002 0.00001 31 3 C 1S 0.00110 0.00185 0.05092 0.14368 0.68778 32 2S -0.00011 0.00019 0.00226 0.00660 0.03417 33 2PX -0.00011 0.00001 -0.00008 -0.00031 0.00009 34 2PY -0.00001 0.00005 -0.00006 0.00018 -0.00008 35 2PZ 0.00000 -0.00005 -0.00002 -0.00001 0.00000 36 3S 0.00040 -0.00226 0.00079 0.00384 -0.00811 37 3PX 0.00017 -0.00100 0.00047 0.00257 -0.00128 38 3PY -0.00032 -0.00138 -0.00009 -0.00043 0.00076 39 3PZ -0.00002 -0.00014 0.00011 0.00026 -0.00014 40 4XX -0.00001 0.00005 -0.00053 -0.00159 -0.00647 41 4YY 0.00001 0.00000 -0.00059 -0.00162 -0.00675 42 4ZZ -0.00011 0.00004 -0.00057 -0.00153 -0.00672 43 4XY -0.00004 0.00000 0.00006 0.00004 -0.00006 44 4XZ 0.00001 0.00003 -0.00001 0.00001 0.00004 45 4YZ 0.00001 0.00002 0.00000 -0.00001 -0.00003 46 4 C 1S 0.00115 -0.00182 0.14837 -0.03429 0.69745 47 2S -0.00011 -0.00020 0.00678 -0.00164 0.03466 48 2PX -0.00011 -0.00001 -0.00030 0.00010 0.00010 49 2PY 0.00001 0.00005 -0.00012 0.00015 0.00007 50 2PZ 0.00000 -0.00005 0.00002 0.00001 0.00000 51 3S 0.00034 0.00227 0.00367 -0.00140 -0.00835 52 3PX 0.00014 0.00100 0.00242 -0.00099 -0.00133 53 3PY 0.00035 -0.00138 0.00040 -0.00016 -0.00072 54 3PZ 0.00002 -0.00014 -0.00028 0.00005 0.00015 55 4XX 0.00000 -0.00005 -0.00162 0.00040 -0.00656 56 4YY 0.00001 0.00000 -0.00168 0.00038 -0.00684 57 4ZZ -0.00011 -0.00005 -0.00160 0.00034 -0.00681 58 4XY 0.00004 0.00000 -0.00006 -0.00003 0.00006 59 4XZ -0.00001 0.00003 -0.00001 0.00001 -0.00004 60 4YZ 0.00001 -0.00002 -0.00001 0.00000 -0.00003 61 5 C 1S 0.02306 -0.02446 0.94076 -0.27600 -0.11465 62 2S 0.00085 -0.00111 0.04680 -0.01373 -0.00618 63 2PX -0.00013 0.00006 0.00012 -0.00006 0.00021 64 2PY 0.00013 0.00002 -0.00015 0.00004 0.00021 65 2PZ 0.00001 -0.00003 -0.00004 0.00003 0.00002 66 3S 0.00319 -0.00419 -0.01436 0.00436 0.00529 67 3PX 0.00194 -0.00158 0.00001 0.00002 -0.00118 68 3PY -0.00133 0.00169 0.00243 -0.00052 -0.00155 69 3PZ -0.00036 0.00041 0.00046 -0.00003 -0.00013 70 4XX -0.00051 0.00046 -0.00870 0.00261 0.00087 71 4YY -0.00030 0.00034 -0.00878 0.00258 0.00095 72 4ZZ -0.00041 0.00030 -0.00903 0.00264 0.00097 73 4XY 0.00007 -0.00012 0.00013 -0.00002 -0.00001 74 4XZ 0.00003 -0.00006 -0.00002 0.00002 0.00002 75 4YZ -0.00005 -0.00004 0.00001 -0.00001 0.00001 76 6 C 1S 0.71187 -0.69155 -0.03196 0.01090 0.00258 77 2S 0.03582 -0.03520 -0.00180 0.00043 0.00008 78 2PX -0.00008 0.00004 0.00021 0.00001 0.00006 79 2PY 0.00001 0.00005 -0.00001 0.00014 -0.00001 80 2PZ -0.00004 -0.00003 -0.00006 0.00010 0.00002 81 3S -0.01117 0.01820 0.00391 -0.00130 -0.00069 82 3PX 0.00105 -0.00115 -0.00199 0.00023 0.00022 83 3PY -0.00109 -0.00209 0.00030 -0.00048 -0.00004 84 3PZ 0.00019 0.00102 0.00019 -0.00064 -0.00016 85 4XX -0.00651 0.00612 -0.00001 -0.00002 0.00004 86 4YY -0.00670 0.00598 0.00005 -0.00003 0.00001 87 4ZZ -0.00643 0.00607 0.00021 -0.00012 -0.00004 88 4XY 0.00006 -0.00002 0.00017 -0.00002 -0.00004 89 4XZ 0.00003 -0.00006 0.00007 -0.00001 -0.00003 90 4YZ 0.00011 0.00003 -0.00006 -0.00001 0.00002 91 7 H 1S -0.00008 0.00015 0.00004 -0.00008 0.00002 92 2S 0.00171 0.00211 0.00050 -0.00001 0.00012 93 8 H 1S -0.00007 -0.00005 -0.00014 -0.00039 0.00003 94 2S 0.00037 0.00021 0.00031 0.00142 0.00008 95 9 H 1S -0.00007 0.00005 -0.00040 0.00010 0.00003 96 2S 0.00037 -0.00020 0.00136 -0.00050 0.00009 97 10 H 1S -0.00007 -0.00015 -0.00004 0.00008 0.00002 98 2S 0.00177 -0.00206 0.00027 0.00043 0.00012 99 11 H 1S -0.00004 0.00007 -0.00007 -0.00001 -0.00032 100 2S 0.00012 0.00033 0.00065 -0.00012 0.00116 101 12 H 1S -0.00004 -0.00007 -0.00005 -0.00005 -0.00031 102 2S 0.00013 -0.00032 0.00025 0.00061 0.00116 103 13 H 1S -0.00006 -0.00022 -0.00025 -0.00005 0.00000 104 2S 0.00214 -0.00192 0.00032 -0.00028 -0.00006 105 14 H 1S -0.00007 0.00022 -0.00018 -0.00018 0.00000 106 2S 0.00208 0.00199 -0.00006 0.00042 -0.00006 6 7 8 9 10 O O O O O Eigenvalues -- -10.17842 -0.83031 -0.73482 -0.73433 -0.61257 1 1 C 1S 0.00188 -0.08895 -0.11056 0.06342 -0.10246 2 2S 0.00027 0.16568 0.21430 -0.12241 0.20647 3 2PX 0.00004 -0.03689 0.02525 0.04249 0.01890 4 2PY 0.00000 0.01995 0.04081 0.06362 -0.09803 5 2PZ -0.00001 -0.01381 -0.01050 0.00039 0.04015 6 3S -0.00313 0.13096 0.18297 -0.10605 0.20507 7 3PX 0.00096 -0.00843 0.01150 0.00686 0.00968 8 3PY -0.00038 0.00477 0.00574 0.01375 -0.03516 9 3PZ 0.00052 0.00132 -0.00141 -0.00217 0.01682 10 4XX 0.00009 0.00171 -0.00515 -0.00597 0.00010 11 4YY 0.00005 0.00109 0.00330 0.00633 -0.01018 12 4ZZ 0.00003 -0.00287 0.00019 0.00082 0.00339 13 4XY 0.00000 0.00029 -0.00219 -0.00381 -0.00315 14 4XZ -0.00002 0.00126 -0.00146 -0.00135 -0.00162 15 4YZ 0.00004 -0.00109 -0.00196 -0.00303 0.00533 16 2 C 1S -0.10263 -0.09271 0.01599 0.12669 0.01449 17 2S -0.00554 0.17662 -0.03148 -0.24669 -0.02809 18 2PX 0.00015 -0.01108 0.10988 0.02134 0.16965 19 2PY -0.00014 0.05464 -0.01098 -0.02037 -0.00606 20 2PZ 0.00001 0.00630 0.01057 -0.00586 0.03166 21 3S 0.00803 0.11311 -0.02503 -0.19765 -0.04089 22 3PX -0.00095 0.00120 0.01981 -0.00015 0.04192 23 3PY 0.00297 0.00355 -0.00230 0.00035 -0.00756 24 3PZ 0.00020 0.00043 0.00184 -0.00087 0.00808 25 4XX 0.00066 0.00302 0.00196 -0.00255 0.00216 26 4YY 0.00077 0.00222 -0.00023 -0.00092 -0.00028 27 4ZZ 0.00088 -0.00972 0.00198 0.01191 0.00209 28 4XY 0.00005 -0.00075 0.00968 0.00125 0.00816 29 4XZ -0.00003 0.00183 0.00153 -0.00234 0.00232 30 4YZ -0.00001 0.00156 0.00075 -0.00206 0.00181 31 3 C 1S 0.69956 -0.09471 0.10634 0.07249 0.07804 32 2S 0.03529 0.18077 -0.20780 -0.14416 -0.15890 33 2PX 0.00018 0.05354 0.00043 -0.06325 -0.00966 34 2PY 0.00030 0.02003 -0.03707 0.08595 0.09621 35 2PZ 0.00005 0.00798 -0.00637 0.00087 0.01616 36 3S -0.01723 0.11809 -0.15214 -0.09153 -0.11541 37 3PX -0.00372 0.00464 0.00871 0.01137 0.02720 38 3PY -0.00299 0.00392 -0.00702 0.02165 0.03012 39 3PZ -0.00070 0.00060 -0.00035 0.00231 0.00820 40 4XX -0.00628 0.00269 0.00127 -0.00645 -0.00335 41 4YY -0.00611 0.00294 -0.00513 0.00709 0.00683 42 4ZZ -0.00656 -0.01015 0.01035 0.00647 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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 -0.00231 -0.00032 -0.00251 0.00000 0.00001 92 2S -0.00715 -0.00131 -0.00988 0.00000 0.00026 93 8 H 1S 0.00005 -0.00001 0.00018 0.00000 0.00000 94 2S 0.00073 0.00002 0.00240 0.00001 0.00000 95 9 H 1S -0.00333 -0.00220 -0.00257 -0.00023 -0.00001 96 2S -0.01237 -0.00803 -0.01012 -0.00084 -0.00044 97 10 H 1S 0.03186 0.03602 0.01420 0.00990 0.00211 98 2S 0.00795 0.03438 0.01449 0.01047 0.00286 99 11 H 1S 0.00009 0.00025 0.00002 0.00001 0.00000 100 2S 0.00148 0.00365 0.00026 0.00016 -0.00001 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00007 -0.00012 -0.00005 0.00000 0.00000 103 13 H 1S 0.03058 0.00177 0.00007 0.06163 -0.00095 104 2S 0.00316 0.00127 0.00006 0.06228 -0.00264 105 14 H 1S -0.00169 -0.00020 -0.00178 -0.00201 0.00000 106 2S -0.00623 -0.00041 -0.00497 -0.00932 -0.00018 86 87 88 89 90 86 4YY 0.00120 87 4ZZ -0.00020 0.00191 88 4XY 0.00000 0.00000 0.00130 89 4XZ 0.00000 0.00000 0.00000 0.00072 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00058 91 7 H 1S 0.00006 0.00000 0.00005 0.00000 0.00000 92 2S 0.00018 -0.00022 0.00022 0.00000 -0.00001 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 95 9 H 1S 0.00004 0.00000 0.00003 0.00000 0.00000 96 2S 0.00054 0.00010 0.00006 0.00000 -0.00001 97 10 H 1S -0.00047 -0.00071 0.00262 0.00159 0.00071 98 2S -0.00041 -0.00171 0.00056 0.00035 0.00015 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00000 0.00000 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S -0.00097 0.00747 0.00000 0.00038 0.00002 104 2S -0.00250 0.00708 0.00000 0.00012 0.00001 105 14 H 1S -0.00001 0.00005 0.00000 0.00000 0.00007 106 2S -0.00045 0.00091 0.00001 -0.00002 0.00021 91 92 93 94 95 91 7 H 1S 0.21525 92 2S 0.11366 0.15703 93 8 H 1S -0.00001 -0.00067 0.21637 94 2S -0.00064 -0.00284 0.11352 0.15728 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.21637 96 2S 0.00000 -0.00014 0.00000 0.00001 0.11352 97 10 H 1S 0.00000 -0.00005 0.00000 0.00000 -0.00001 98 2S -0.00005 0.00002 0.00000 -0.00014 -0.00067 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00002 100 2S 0.00000 0.00001 0.00000 -0.00016 -0.00103 101 12 H 1S 0.00000 0.00000 -0.00002 -0.00114 0.00000 102 2S 0.00000 -0.00014 -0.00103 -0.00583 0.00000 103 13 H 1S -0.00002 -0.00090 0.00000 0.00000 0.00000 104 2S -0.00118 -0.00487 0.00000 0.00003 0.00021 105 14 H 1S -0.00046 -0.00741 0.00000 0.00020 0.00000 106 2S -0.00766 -0.02221 0.00021 0.00213 0.00000 96 97 98 99 100 96 2S 0.15729 97 10 H 1S -0.00064 0.21525 98 2S -0.00284 0.11367 0.15704 99 11 H 1S -0.00114 0.00000 0.00000 0.21740 100 2S -0.00584 0.00000 -0.00014 0.11592 0.16575 101 12 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00068 102 2S -0.00016 0.00000 0.00001 -0.00068 -0.00373 103 13 H 1S 0.00020 -0.00046 -0.00741 0.00000 -0.00001 104 2S 0.00213 -0.00766 -0.02222 0.00000 -0.00017 105 14 H 1S 0.00000 -0.00002 -0.00091 0.00000 0.00000 106 2S 0.00003 -0.00118 -0.00488 0.00000 0.00001 101 102 103 104 105 101 12 H 1S 0.21739 102 2S 0.11592 0.16575 103 13 H 1S 0.00000 0.00000 0.21337 104 2S 0.00000 0.00001 0.11382 0.16547 105 14 H 1S 0.00000 -0.00001 0.00000 0.00047 0.21337 106 2S 0.00000 -0.00017 0.00047 0.00576 0.11382 106 106 2S 0.16548 Gross orbital populations: 1 1 1 C 1S 1.99208 2 2S 0.68029 3 2PX 0.70621 4 2PY 0.69367 5 2PZ 0.71188 6 3S 0.59796 7 3PX 0.30096 8 3PY 0.25616 9 3PZ 0.33246 10 4XX 0.00162 11 4YY -0.00283 12 4ZZ 0.00724 13 4XY 0.01052 14 4XZ 0.00561 15 4YZ 0.00492 16 2 C 1S 1.99186 17 2S 0.70786 18 2PX 0.74265 19 2PY 0.73844 20 2PZ 0.56640 21 3S 0.53291 22 3PX 0.18343 23 3PY 0.23512 24 3PZ 0.41582 25 4XX 0.00014 26 4YY 0.01411 27 4ZZ -0.02353 28 4XY 0.00951 29 4XZ 0.00645 30 4YZ 0.00196 31 3 C 1S 1.99184 32 2S 0.70864 33 2PX 0.75971 34 2PY 0.73313 35 2PZ 0.57774 36 3S 0.50231 37 3PX 0.20200 38 3PY 0.20049 39 3PZ 0.43060 40 4XX 0.01009 41 4YY 0.00172 42 4ZZ -0.02346 43 4XY 0.01193 44 4XZ 0.00383 45 4YZ 0.00534 46 4 C 1S 1.99184 47 2S 0.70865 48 2PX 0.75985 49 2PY 0.73299 50 2PZ 0.57773 51 3S 0.50230 52 3PX 0.20174 53 3PY 0.20074 54 3PZ 0.43061 55 4XX 0.01002 56 4YY 0.00174 57 4ZZ -0.02346 58 4XY 0.01198 59 4XZ 0.00385 60 4YZ 0.00533 61 5 C 1S 1.99186 62 2S 0.70786 63 2PX 0.74289 64 2PY 0.73823 65 2PZ 0.56637 66 3S 0.53292 67 3PX 0.18350 68 3PY 0.23504 69 3PZ 0.41584 70 4XX 0.00015 71 4YY 0.01411 72 4ZZ -0.02353 73 4XY 0.00952 74 4XZ 0.00646 75 4YZ 0.00194 76 6 C 1S 1.99208 77 2S 0.68029 78 2PX 0.70627 79 2PY 0.69359 80 2PZ 0.71189 81 3S 0.59794 82 3PX 0.30114 83 3PY 0.25597 84 3PZ 0.33246 85 4XX 0.00165 86 4YY -0.00286 87 4ZZ 0.00724 88 4XY 0.01051 89 4XZ 0.00562 90 4YZ 0.00492 91 7 H 1S 0.53051 92 2S 0.32998 93 8 H 1S 0.53225 94 2S 0.34173 95 9 H 1S 0.53225 96 2S 0.34174 97 10 H 1S 0.53050 98 2S 0.32997 99 11 H 1S 0.53344 100 2S 0.34384 101 12 H 1S 0.53343 102 2S 0.34384 103 13 H 1S 0.52574 104 2S 0.32476 105 14 H 1S 0.52574 106 2S 0.32475 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.031021 0.371974 -0.035430 -0.027367 -0.028054 0.372943 2 C 0.371974 4.934242 0.665102 -0.032216 -0.039851 -0.028041 3 C -0.035430 0.665102 4.826553 0.435986 -0.032203 -0.027378 4 C -0.027367 -0.032216 0.435986 4.826512 0.665120 -0.035436 5 C -0.028054 -0.039851 -0.032203 0.665120 4.934251 0.371952 6 C 0.372943 -0.028041 -0.027378 -0.035436 0.371952 5.031079 7 H 0.364898 -0.029599 0.003144 0.000777 0.003799 -0.032903 8 H -0.051524 0.361440 -0.035831 0.005069 0.000277 0.003776 9 H 0.003778 0.000278 0.005068 -0.035830 0.361433 -0.051530 10 H -0.032915 0.003799 0.000777 0.003140 -0.029606 0.364910 11 H -0.000094 0.005828 -0.047882 0.361583 -0.050024 0.006482 12 H 0.006481 -0.050021 0.361583 -0.047883 0.005827 -0.000093 13 H -0.036874 0.001470 0.003805 -0.007362 -0.041255 0.359861 14 H 0.359899 -0.041273 -0.007379 0.003811 0.001472 -0.036911 7 8 9 10 11 12 1 C 0.364898 -0.051524 0.003778 -0.032915 -0.000094 0.006481 2 C -0.029599 0.361440 0.000278 0.003799 0.005828 -0.050021 3 C 0.003144 -0.035831 0.005068 0.000777 -0.047882 0.361583 4 C 0.000777 0.005069 -0.035830 0.003140 0.361583 -0.047883 5 C 0.003799 0.000277 0.361433 -0.029606 -0.050024 0.005827 6 C -0.032903 0.003776 -0.051530 0.364910 0.006482 -0.000093 7 H 0.599602 -0.004162 -0.000140 -0.000082 0.000009 -0.000148 8 H -0.004162 0.600684 0.000013 -0.000140 -0.000167 -0.008025 9 H -0.000140 0.000013 0.600699 -0.004159 -0.008027 -0.000167 10 H -0.000082 -0.000140 -0.004159 0.599614 -0.000148 0.000009 11 H 0.000009 -0.000167 -0.008027 -0.000148 0.614991 -0.005103 12 H -0.000148 -0.008025 -0.000167 0.000009 -0.005103 0.614983 13 H -0.006973 0.000035 0.002541 -0.037751 -0.000178 0.000007 14 H -0.037741 0.002543 0.000035 -0.006984 0.000007 -0.000178 13 14 1 C -0.036874 0.359899 2 C 0.001470 -0.041273 3 C 0.003805 -0.007379 4 C -0.007362 0.003811 5 C -0.041255 0.001472 6 C 0.359861 -0.036911 7 H -0.006973 -0.037741 8 H 0.000035 0.002543 9 H 0.002541 0.000035 10 H -0.037751 -0.006984 11 H -0.000178 0.000007 12 H 0.000007 -0.000178 13 H 0.606479 0.006697 14 H 0.006697 0.606492 Mulliken charges: 1 1 C -0.298738 2 C -0.123131 3 C -0.115916 4 C -0.115904 5 C -0.123137 6 C -0.298712 7 H 0.139519 8 H 0.126012 9 H 0.126008 10 H 0.139537 11 H 0.122723 12 H 0.122728 13 H 0.149498 14 H 0.149512 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.009706 2 C 0.002881 3 C 0.006812 4 C 0.006819 5 C 0.002872 6 C -0.009678 Electronic spatial extent (au): = 508.2438 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3775 Y= -0.0006 Z= -0.0002 Tot= 0.3775 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2386 YY= -34.5691 ZZ= -38.5578 XY= -0.0007 XZ= 0.0009 YZ= 0.4007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5499 YY= 1.2194 ZZ= -2.7693 XY= -0.0007 XZ= 0.0009 YZ= 0.4007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.8049 YYY= -0.0009 ZZZ= 0.0001 XYY= 0.2158 XXY= 0.0091 XXZ= -0.0027 XZZ= 2.6595 YZZ= -0.0053 YYZ= -0.0013 XYZ= -0.6671 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -305.8885 YYYY= -295.4473 ZZZZ= -60.8297 XXXY= -0.0073 XXXZ= 0.0191 YYYX= 0.0146 YYYZ= 4.1359 ZZZX= -0.0042 ZZZY= -1.8244 XXYY= -102.1005 XXZZ= -65.2250 YYZZ= -67.0431 XXYZ= 2.9981 YYXZ= -0.0034 ZZXY= -0.0039 N-N= 2.185608313930D+02 E-N=-9.769111536281D+02 KE= 2.310703520042D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.184921 15.882063 2 O -10.184718 15.887378 3 O -10.181284 15.879065 4 O -10.181276 15.879149 5 O -10.178741 15.878825 6 O -10.178425 15.886176 7 O -0.830315 1.419635 8 O -0.734817 1.480506 9 O -0.734334 1.570668 10 O -0.612572 1.422419 11 O -0.582387 1.404182 12 O -0.500404 0.933234 13 O -0.482849 1.204801 14 O -0.437427 1.017466 15 O -0.414272 1.375243 16 O -0.409564 1.201263 17 O -0.385824 1.195960 18 O -0.364721 1.090229 19 O -0.328122 1.372547 20 O -0.313204 1.333359 21 O -0.299446 1.035178 22 O -0.205542 1.185830 23 V -0.017104 1.275042 24 V 0.087420 1.264647 25 V 0.097605 0.948913 26 V 0.139798 0.930386 27 V 0.141212 1.058640 28 V 0.153435 0.988466 29 V 0.168560 1.270703 30 V 0.173891 1.208511 31 V 0.194525 1.184225 32 V 0.212148 1.077885 33 V 0.234544 1.426766 34 V 0.256382 1.641232 35 V 0.269873 1.467268 36 V 0.342132 1.413702 37 V 0.408891 1.816873 38 V 0.482367 1.628550 39 V 0.487832 1.517297 40 V 0.530973 1.953095 41 V 0.552171 1.763311 42 V 0.582337 1.939003 43 V 0.586190 2.105799 44 V 0.601592 2.225659 45 V 0.608767 2.045079 46 V 0.637389 2.141043 47 V 0.643077 2.561424 48 V 0.648344 1.998510 49 V 0.661959 2.269081 50 V 0.724526 2.229229 51 V 0.734615 2.176110 52 V 0.765702 2.541450 53 V 0.833982 2.578722 54 V 0.850226 2.671827 55 V 0.851678 2.756076 56 V 0.865271 2.638472 57 V 0.876680 2.647937 58 V 0.909489 2.725653 59 V 0.912474 2.524916 60 V 0.943356 2.608241 61 V 0.952771 2.654494 62 V 0.964987 2.506188 63 V 1.063369 2.192697 64 V 1.066504 2.232293 65 V 1.086362 2.133884 66 V 1.166702 2.259581 67 V 1.250753 2.325916 68 V 1.345398 2.443844 69 V 1.385917 2.442003 70 V 1.410974 2.481239 71 V 1.508605 2.637401 72 V 1.517430 2.712536 73 V 1.578978 2.734064 74 V 1.598447 2.740540 75 V 1.703678 2.741666 76 V 1.727580 3.076541 77 V 1.852864 3.098409 78 V 1.861011 3.120692 79 V 1.902087 3.181714 80 V 1.933568 3.448192 81 V 1.943608 3.337656 82 V 2.007167 3.402524 83 V 2.036413 3.319219 84 V 2.054967 3.426249 85 V 2.181426 3.483731 86 V 2.187751 3.599999 87 V 2.226549 3.577703 88 V 2.238301 3.487784 89 V 2.327928 3.649346 90 V 2.383325 3.764985 91 V 2.389499 3.743317 92 V 2.520279 3.898905 93 V 2.530319 4.099600 94 V 2.559986 3.895556 95 V 2.609138 4.085032 96 V 2.679327 4.302174 97 V 2.691844 4.552054 98 V 2.744463 4.443237 99 V 2.945963 4.824702 100 V 3.174906 4.902464 101 V 4.099211 10.157293 102 V 4.160968 10.201527 103 V 4.172059 10.226316 104 V 4.373292 10.217901 105 V 4.386630 10.231157 106 V 4.602409 10.324110 Total kinetic energy from orbitals= 2.310703520042D+02 1|1| IMPERIAL COLLEGE-CHWS-283|FOpt|RB3LYP|6-31G(d)|C6H8|PK1615|09-Mar -2018|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ult rafine pop=full gfprint||Title Card Required||0,1|C,1.2095988146,0.746 6837549,-0.189530583|C,-0.0995763712,1.4173483916,0.1615103197|C,-1.24 58039715,0.7169027676,0.1533400668|C,-1.2451492004,-0.7178442413,-0.15 35415489|C,-0.0983346848,-1.4173427277,-0.1613092128|C,1.2103658389,-0 .7456044266,0.1894211536|H,2.0513323037,1.2559391029,0.2943293079|H,-0 .1020653461,2.4877111424,0.3559252143|H,-0.1000063626,-2.4878471358,-0 .3550009255|H,2.0522926359,-1.2539535336,-0.2950864847|H,-2.195651333, -1.2066239176,-0.3556810981|H,-2.1967700283,1.2047546474,0.3555510798| H,1.3765386974,-0.8507381503,1.2754174938|H,1.3750450073,0.851497326,- 1.275668783||Version=EM64W-G09RevD.01|State=1-A|HF=-233.4189119|RMSD=5 .781e-009|RMSF=6.783e-006|Dipole=0.1485267,-0.0000315,0.0000785|Quadru pole=1.1522947,0.8522626,-2.0045573,0.0001337,-0.0002582,0.4969445|PG= C01 [X(C6H8)]||@ TO BEHOLD HARMS OF OUR OWN HANDS DOING, WHERE NONE BESIDE US WROUGHT, CAUSES SHARP RUING... SOPHOCLES Job cpu time: 0 days 0 hours 18 minutes 47.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 09 11:25:36 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\exercise 2\cyclohexane opt freq min B.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.2095988146,0.7466837549,-0.189530583 C,0,-0.0995763712,1.4173483916,0.1615103197 C,0,-1.2458039715,0.7169027676,0.1533400668 C,0,-1.2451492004,-0.7178442413,-0.1535415489 C,0,-0.0983346848,-1.4173427277,-0.1613092128 C,0,1.2103658389,-0.7456044266,0.1894211536 H,0,2.0513323037,1.2559391029,0.2943293079 H,0,-0.1020653461,2.4877111424,0.3559252143 H,0,-0.1000063626,-2.4878471358,-0.3550009255 H,0,2.0522926359,-1.2539535336,-0.2950864847 H,0,-2.195651333,-1.2066239176,-0.3556810981 H,0,-2.1967700283,1.2047546474,0.3555510798 H,0,1.3765386974,-0.8507381503,1.2754174938 H,0,1.3750450073,0.851497326,-1.275668783 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5123 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5397 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0963 calculate D2E/DX2 analytically ! ! R4 R(1,14) 1.1037 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3433 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0879 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4672 calculate D2E/DX2 analytically ! ! R8 R(3,12) 1.0878 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3433 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.0878 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.5123 calculate D2E/DX2 analytically ! ! R12 R(5,9) 1.0879 calculate D2E/DX2 analytically ! ! R13 R(6,10) 1.0964 calculate D2E/DX2 analytically ! ! R14 R(6,13) 1.1037 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 111.9092 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 110.8675 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 108.4274 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 109.9503 calculate D2E/DX2 analytically ! ! A5 A(6,1,14) 109.5236 calculate D2E/DX2 analytically ! ! A6 A(7,1,14) 105.9696 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 120.3996 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 118.6727 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 120.8082 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 120.7161 calculate D2E/DX2 analytically ! ! A11 A(2,3,12) 120.7293 calculate D2E/DX2 analytically ! ! A12 A(4,3,12) 118.5447 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 120.7166 calculate D2E/DX2 analytically ! ! A14 A(3,4,11) 118.5474 calculate D2E/DX2 analytically ! ! A15 A(5,4,11) 120.7256 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 120.4078 calculate D2E/DX2 analytically ! ! A17 A(4,5,9) 120.8049 calculate D2E/DX2 analytically ! ! A18 A(6,5,9) 118.667 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 111.9017 calculate D2E/DX2 analytically ! ! A20 A(1,6,10) 109.9389 calculate D2E/DX2 analytically ! ! A21 A(1,6,13) 109.5479 calculate D2E/DX2 analytically ! ! A22 A(5,6,10) 110.8613 calculate D2E/DX2 analytically ! ! A23 A(5,6,13) 108.4332 calculate D2E/DX2 analytically ! ! A24 A(10,6,13) 105.9656 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -30.1048 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 153.8381 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -153.2594 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 30.6835 calculate D2E/DX2 analytically ! ! D5 D(14,1,2,3) 90.8045 calculate D2E/DX2 analytically ! ! D6 D(14,1,2,8) -85.2526 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 42.2165 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) 165.8669 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,13) -78.074 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) 165.8883 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) -70.4612 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,13) 45.5979 calculate D2E/DX2 analytically ! ! D13 D(14,1,6,5) -78.0553 calculate D2E/DX2 analytically ! ! D14 D(14,1,6,10) 45.5952 calculate D2E/DX2 analytically ! ! D15 D(14,1,6,13) 161.6543 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) 1.9572 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,12) -176.8769 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,4) 177.9293 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,12) -0.9048 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) 13.7872 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,11) -167.3791 calculate D2E/DX2 analytically ! ! D22 D(12,3,4,5) -167.3536 calculate D2E/DX2 analytically ! ! D23 D(12,3,4,11) 11.48 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,6) 1.9235 calculate D2E/DX2 analytically ! ! D25 D(3,4,5,9) 177.8834 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,6) -176.8846 calculate D2E/DX2 analytically ! ! D27 D(11,4,5,9) -0.9247 calculate D2E/DX2 analytically ! ! D28 D(4,5,6,1) -30.0698 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,10) -153.1998 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,13) 90.869 calculate D2E/DX2 analytically ! ! D31 D(9,5,6,1) 153.885 calculate D2E/DX2 analytically ! ! D32 D(9,5,6,10) 30.7549 calculate D2E/DX2 analytically ! ! D33 D(9,5,6,13) -85.1763 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.209599 0.746684 -0.189531 2 6 0 -0.099576 1.417348 0.161510 3 6 0 -1.245804 0.716903 0.153340 4 6 0 -1.245149 -0.717844 -0.153542 5 6 0 -0.098335 -1.417343 -0.161309 6 6 0 1.210366 -0.745604 0.189421 7 1 0 2.051332 1.255939 0.294329 8 1 0 -0.102065 2.487711 0.355925 9 1 0 -0.100006 -2.487847 -0.355001 10 1 0 2.052293 -1.253954 -0.295086 11 1 0 -2.195651 -1.206624 -0.355681 12 1 0 -2.196770 1.204755 0.355551 13 1 0 1.376539 -0.850738 1.275417 14 1 0 1.375045 0.851497 -1.275669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512270 0.000000 3 C 2.479405 1.343327 0.000000 4 C 2.858658 2.443490 1.467200 0.000000 5 C 2.528734 2.853014 2.443500 1.343332 0.000000 6 C 1.539652 2.528852 2.858846 2.479506 1.512264 7 H 1.096347 2.161042 3.343882 3.868229 3.460507 8 H 2.247034 1.087879 2.117768 3.441189 3.939161 9 H 3.493513 3.939205 3.441175 2.117746 1.087887 10 H 2.173436 3.460473 3.868178 3.343736 2.160970 11 H 3.929217 3.397977 2.204828 1.087759 2.116818 12 H 3.479984 2.116854 1.087762 2.204800 3.397936 13 H 2.173867 2.926418 3.254725 2.988784 2.135527 14 H 1.103655 2.135458 2.988148 3.253832 2.925796 6 7 8 9 10 6 C 0.000000 7 H 2.173570 0.000000 8 H 3.493498 2.481568 0.000000 9 H 2.246971 4.366443 5.026092 0.000000 10 H 1.096361 2.578172 4.366363 2.481627 0.000000 11 H 3.480033 4.952131 4.305531 2.456270 4.248640 12 H 3.929386 4.248852 2.456372 4.305416 4.952081 13 H 1.103655 2.419911 3.765233 2.742002 1.756619 14 H 2.173555 1.756654 2.742471 3.764921 2.419324 11 12 13 14 11 H 0.000000 12 H 2.514080 0.000000 13 H 3.943055 4.223712 0.000000 14 H 4.222809 3.942529 3.066863 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.193679 -0.733961 0.239967 2 6 0 -0.116651 -1.424838 -0.064475 3 6 0 -1.261719 -0.723568 -0.104071 4 6 0 -1.258652 0.728767 0.104230 5 6 0 -0.110683 1.425265 0.064236 6 6 0 1.196857 0.729000 -0.239893 7 1 0 2.034503 -1.276428 -0.208051 8 1 0 -0.120935 -2.505963 -0.185426 9 1 0 -0.110560 2.506489 0.184456 10 1 0 2.039690 1.267818 0.208789 11 1 0 -2.208318 1.231771 0.272584 12 1 0 -2.213518 -1.222500 -0.272509 13 1 0 1.363052 0.759537 -1.330535 14 1 0 1.359103 -0.764717 1.330721 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547461 5.0411703 2.6739796 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 2.255726256897 -1.386984410767 0.453472134172 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 2.255726256897 -1.386984410767 0.453472134172 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 2.255726256897 -1.386984410767 0.453472134172 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 2.255726256897 -1.386984410767 0.453472134172 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -0.220438339764 -2.692553198573 -0.121839155269 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 -0.220438339764 -2.692553198573 -0.121839155269 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 -0.220438339764 -2.692553198573 -0.121839155269 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -0.220438339764 -2.692553198573 -0.121839155269 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -2.384303721978 -1.367345261820 -0.196665443024 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -2.384303721978 -1.367345261820 -0.196665443024 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -2.384303721978 -1.367345261820 -0.196665443024 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -2.384303721978 -1.367345261820 -0.196665443024 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -2.378508288838 1.377170134941 0.196966764185 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -2.378508288838 1.377170134941 0.196966764185 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -2.378508288838 1.377170134941 0.196966764185 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -2.378508288838 1.377170134941 0.196966764185 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -0.209161072825 2.693360483849 0.121387996703 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 -0.209161072825 2.693360483849 0.121387996703 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 -0.209161072825 2.693360483849 0.121387996703 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -0.209161072825 2.693360483849 0.121387996703 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 2.261732409999 1.377610358473 -0.453331360104 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 2.261732409999 1.377610358473 -0.453331360104 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 2.261732409999 1.377610358473 -0.453331360104 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 2.261732409999 1.377610358473 -0.453331360104 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 3.844653042879 -2.412100033197 -0.393160180124 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 3.844653042879 -2.412100033197 -0.393160180124 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 -0.228533175705 -4.735584155115 -0.350404201879 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 -0.228533175705 -4.735584155115 -0.350404201879 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 -0.208928469085 4.736578319811 0.348571560575 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 -0.208928469085 4.736578319811 0.348571560575 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 3.854455439800 2.395828997205 0.394554137166 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 3.854455439800 2.395828997205 0.394554137166 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -4.173115969847 2.327709342722 0.515109534489 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 -4.173115969847 2.327709342722 0.515109534489 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -4.182942359023 -2.310190557937 -0.514966716775 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 -4.182942359023 -2.310190557937 -0.514966716775 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 2.575794689707 1.435316038001 -2.514347324885 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 2.575794689707 1.435316038001 -2.514347324885 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 2.568333340330 -1.445106588107 2.514697571452 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 2.568333340330 -1.445106588107 2.514697571452 0.1612777588D+00 0.1000000000D+01 There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5608313930 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.42D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\exercise 2\cyclohexane opt freq min B.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=17066706. 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) = -233.418911859 A.U. after 1 cycles NFock= 1 Conv=0.32D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 106 NOA= 22 NOB= 22 NVA= 84 NVB= 84 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=17015245. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 4.11D-15 2.22D-09 XBig12= 7.69D+01 6.77D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 4.11D-15 2.22D-09 XBig12= 1.03D+01 8.15D-01. 42 vectors produced by pass 2 Test12= 4.11D-15 2.22D-09 XBig12= 7.59D-02 7.04D-02. 42 vectors produced by pass 3 Test12= 4.11D-15 2.22D-09 XBig12= 1.12D-04 1.99D-03. 42 vectors produced by pass 4 Test12= 4.11D-15 2.22D-09 XBig12= 7.93D-08 5.50D-05. 19 vectors produced by pass 5 Test12= 4.11D-15 2.22D-09 XBig12= 4.70D-11 1.13D-06. 3 vectors produced by pass 6 Test12= 4.11D-15 2.22D-09 XBig12= 4.16D-14 3.38D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 232 with 45 vectors. Isotropic polarizability for W= 0.000000 57.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18492 -10.18472 -10.18128 -10.18128 -10.17874 Alpha occ. eigenvalues -- -10.17842 -0.83031 -0.73482 -0.73433 -0.61257 Alpha occ. eigenvalues -- -0.58239 -0.50040 -0.48285 -0.43743 -0.41427 Alpha occ. eigenvalues -- -0.40956 -0.38582 -0.36472 -0.32812 -0.31320 Alpha occ. eigenvalues -- -0.29945 -0.20554 Alpha virt. eigenvalues -- -0.01710 0.08742 0.09761 0.13980 0.14121 Alpha virt. eigenvalues -- 0.15344 0.16856 0.17389 0.19453 0.21215 Alpha virt. eigenvalues -- 0.23454 0.25638 0.26987 0.34213 0.40889 Alpha virt. eigenvalues -- 0.48237 0.48783 0.53097 0.55217 0.58234 Alpha virt. eigenvalues -- 0.58619 0.60159 0.60877 0.63739 0.64308 Alpha virt. eigenvalues -- 0.64834 0.66196 0.72453 0.73462 0.76570 Alpha virt. eigenvalues -- 0.83398 0.85023 0.85168 0.86527 0.87668 Alpha virt. eigenvalues -- 0.90949 0.91247 0.94336 0.95277 0.96499 Alpha virt. eigenvalues -- 1.06337 1.06650 1.08636 1.16670 1.25075 Alpha virt. eigenvalues -- 1.34540 1.38592 1.41097 1.50861 1.51743 Alpha virt. eigenvalues -- 1.57898 1.59845 1.70368 1.72758 1.85286 Alpha virt. eigenvalues -- 1.86101 1.90209 1.93357 1.94361 2.00717 Alpha virt. eigenvalues -- 2.03641 2.05497 2.18143 2.18775 2.22655 Alpha virt. eigenvalues -- 2.23830 2.32793 2.38333 2.38950 2.52028 Alpha virt. eigenvalues -- 2.53032 2.55999 2.60914 2.67933 2.69184 Alpha virt. eigenvalues -- 2.74446 2.94596 3.17491 4.09921 4.16097 Alpha virt. eigenvalues -- 4.17206 4.37329 4.38663 4.60241 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 0.69139 0.71204 -0.00791 -0.03282 0.00256 2 2S 0.03478 0.03623 -0.00060 -0.00175 0.00008 3 2PX -0.00008 -0.00004 0.00012 0.00018 0.00006 4 2PY -0.00001 0.00005 -0.00011 0.00009 0.00001 5 2PZ 0.00004 -0.00003 -0.00005 0.00010 -0.00002 6 3S -0.01064 -0.01852 0.00099 0.00400 -0.00065 7 3PX 0.00102 0.00117 -0.00087 -0.00181 0.00021 8 3PY 0.00114 -0.00206 0.00024 -0.00050 0.00004 9 3PZ -0.00022 0.00101 0.00044 -0.00050 0.00015 10 4XX -0.00633 -0.00631 -0.00002 0.00000 0.00004 11 4YY -0.00652 -0.00617 0.00000 0.00006 0.00001 12 4ZZ -0.00625 -0.00625 0.00001 0.00024 -0.00004 13 4XY -0.00006 -0.00002 -0.00007 -0.00015 0.00004 14 4XZ -0.00003 -0.00006 -0.00003 -0.00007 0.00003 15 4YZ 0.00012 -0.00003 -0.00004 -0.00004 0.00002 16 2 C 1S 0.02233 0.02511 0.27099 0.94219 -0.11339 17 2S 0.00082 0.00114 0.01348 0.04687 -0.00611 18 2PX -0.00013 -0.00007 0.00002 0.00013 0.00020 19 2PY -0.00013 0.00001 0.00005 0.00015 -0.00020 20 2PZ -0.00001 -0.00003 0.00000 0.00005 -0.00002 21 3S 0.00307 0.00428 -0.00401 -0.01446 0.00518 22 3PX 0.00190 0.00164 0.00002 -0.00001 -0.00116 23 3PY 0.00127 0.00172 -0.00086 -0.00233 0.00152 24 3PZ 0.00035 0.00042 -0.00021 -0.00040 0.00013 25 4XX -0.00050 -0.00048 -0.00246 -0.00875 0.00087 26 4YY -0.00029 -0.00035 -0.00253 -0.00879 0.00094 27 4ZZ -0.00040 -0.00031 -0.00261 -0.00903 0.00096 28 4XY -0.00007 -0.00012 -0.00005 -0.00013 0.00001 29 4XZ -0.00003 -0.00007 -0.00001 0.00003 -0.00002 30 4YZ -0.00005 0.00004 0.00000 0.00002 0.00001 31 3 C 1S 0.00110 0.00185 0.05054 0.14382 0.68781 32 2S -0.00011 0.00019 0.00225 0.00661 0.03418 33 2PX -0.00011 0.00001 -0.00008 -0.00031 0.00009 34 2PY -0.00001 0.00005 -0.00006 0.00018 -0.00008 35 2PZ 0.00000 -0.00005 -0.00002 -0.00001 0.00000 36 3S 0.00040 -0.00226 0.00078 0.00385 -0.00811 37 3PX 0.00017 -0.00100 0.00046 0.00257 -0.00128 38 3PY -0.00032 -0.00138 -0.00008 -0.00043 0.00076 39 3PZ -0.00002 -0.00014 0.00011 0.00026 -0.00014 40 4XX -0.00001 0.00005 -0.00053 -0.00159 -0.00647 41 4YY 0.00001 0.00000 -0.00058 -0.00162 -0.00675 42 4ZZ -0.00011 0.00004 -0.00057 -0.00153 -0.00672 43 4XY -0.00004 0.00000 0.00006 0.00004 -0.00006 44 4XZ 0.00001 0.00003 -0.00001 0.00001 0.00004 45 4YZ 0.00001 0.00002 0.00000 -0.00001 -0.00003 46 4 C 1S 0.00115 -0.00182 0.14846 -0.03389 0.69742 47 2S -0.00011 -0.00020 0.00678 -0.00162 0.03466 48 2PX -0.00011 -0.00001 -0.00030 0.00010 0.00010 49 2PY 0.00001 0.00005 -0.00012 0.00015 0.00007 50 2PZ 0.00000 -0.00005 0.00002 0.00001 0.00000 51 3S 0.00034 0.00227 0.00367 -0.00140 -0.00834 52 3PX 0.00014 0.00100 0.00242 -0.00098 -0.00133 53 3PY 0.00036 -0.00138 0.00040 -0.00016 -0.00072 54 3PZ 0.00002 -0.00014 -0.00028 0.00004 0.00015 55 4XX 0.00000 -0.00005 -0.00163 0.00040 -0.00656 56 4YY 0.00001 0.00000 -0.00168 0.00037 -0.00684 57 4ZZ -0.00011 -0.00005 -0.00160 0.00034 -0.00681 58 4XY 0.00004 0.00000 -0.00006 -0.00003 0.00006 59 4XZ -0.00001 0.00003 -0.00001 0.00001 -0.00004 60 4YZ 0.00001 -0.00002 -0.00001 0.00000 -0.00003 61 5 C 1S 0.02306 -0.02445 0.94149 -0.27348 -0.11465 62 2S 0.00085 -0.00111 0.04684 -0.01361 -0.00618 63 2PX -0.00013 0.00006 0.00012 -0.00005 0.00021 64 2PY 0.00013 0.00002 -0.00015 0.00004 0.00021 65 2PZ 0.00001 -0.00003 -0.00004 0.00003 0.00002 66 3S 0.00319 -0.00419 -0.01437 0.00432 0.00529 67 3PX 0.00194 -0.00158 0.00001 0.00002 -0.00118 68 3PY -0.00133 0.00169 0.00243 -0.00051 -0.00155 69 3PZ -0.00036 0.00041 0.00046 -0.00003 -0.00013 70 4XX -0.00051 0.00046 -0.00871 0.00258 0.00087 71 4YY -0.00030 0.00034 -0.00879 0.00255 0.00095 72 4ZZ -0.00041 0.00030 -0.00903 0.00261 0.00097 73 4XY 0.00007 -0.00012 0.00013 -0.00002 -0.00001 74 4XZ 0.00003 -0.00006 -0.00002 0.00002 0.00002 75 4YZ -0.00005 -0.00004 0.00001 -0.00001 0.00001 76 6 C 1S 0.71193 -0.69149 -0.03199 0.01081 0.00258 77 2S 0.03583 -0.03520 -0.00180 0.00043 0.00008 78 2PX -0.00008 0.00004 0.00021 0.00001 0.00006 79 2PY 0.00001 0.00005 -0.00001 0.00014 -0.00001 80 2PZ -0.00004 -0.00003 -0.00006 0.00010 0.00002 81 3S -0.01117 0.01820 0.00391 -0.00129 -0.00069 82 3PX 0.00105 -0.00115 -0.00200 0.00023 0.00022 83 3PY -0.00109 -0.00209 0.00030 -0.00048 -0.00004 84 3PZ 0.00019 0.00102 0.00019 -0.00064 -0.00016 85 4XX -0.00651 0.00612 -0.00001 -0.00002 0.00004 86 4YY -0.00670 0.00598 0.00005 -0.00003 0.00001 87 4ZZ -0.00643 0.00607 0.00021 -0.00012 -0.00004 88 4XY 0.00006 -0.00002 0.00017 -0.00002 -0.00004 89 4XZ 0.00003 -0.00006 0.00007 -0.00001 -0.00003 90 4YZ 0.00011 0.00003 -0.00006 -0.00001 0.00002 91 7 H 1S -0.00008 0.00015 0.00004 -0.00008 0.00002 92 2S 0.00171 0.00211 0.00050 0.00000 0.00012 93 8 H 1S -0.00007 -0.00005 -0.00014 -0.00039 0.00003 94 2S 0.00037 0.00021 0.00030 0.00142 0.00008 95 9 H 1S -0.00007 0.00005 -0.00040 0.00009 0.00003 96 2S 0.00037 -0.00020 0.00136 -0.00050 0.00009 97 10 H 1S -0.00007 -0.00015 -0.00004 0.00008 0.00002 98 2S 0.00177 -0.00206 0.00027 0.00043 0.00012 99 11 H 1S -0.00004 0.00007 -0.00007 -0.00001 -0.00032 100 2S 0.00012 0.00033 0.00065 -0.00012 0.00116 101 12 H 1S -0.00004 -0.00007 -0.00005 -0.00005 -0.00031 102 2S 0.00013 -0.00032 0.00025 0.00061 0.00116 103 13 H 1S -0.00006 -0.00022 -0.00025 -0.00005 0.00000 104 2S 0.00214 -0.00192 0.00032 -0.00028 -0.00006 105 14 H 1S -0.00007 0.00022 -0.00018 -0.00019 0.00000 106 2S 0.00208 0.00199 -0.00006 0.00042 -0.00006 6 7 8 9 10 O O O O O Eigenvalues -- -10.17842 -0.83031 -0.73482 -0.73433 -0.61257 1 1 C 1S 0.00188 -0.08895 -0.11056 0.06342 -0.10246 2 2S 0.00027 0.16568 0.21430 -0.12241 0.20647 3 2PX 0.00004 -0.03689 0.02525 0.04249 0.01890 4 2PY 0.00000 0.01995 0.04081 0.06362 -0.09803 5 2PZ -0.00001 -0.01381 -0.01050 0.00039 0.04015 6 3S -0.00313 0.13096 0.18297 -0.10605 0.20507 7 3PX 0.00096 -0.00843 0.01150 0.00686 0.00968 8 3PY -0.00038 0.00477 0.00574 0.01375 -0.03516 9 3PZ 0.00052 0.00132 -0.00141 -0.00217 0.01682 10 4XX 0.00009 0.00171 -0.00515 -0.00597 0.00010 11 4YY 0.00005 0.00109 0.00330 0.00633 -0.01018 12 4ZZ 0.00003 -0.00287 0.00019 0.00082 0.00339 13 4XY 0.00000 0.00029 -0.00219 -0.00381 -0.00315 14 4XZ -0.00002 0.00126 -0.00146 -0.00135 -0.00162 15 4YZ 0.00004 -0.00109 -0.00196 -0.00303 0.00533 16 2 C 1S -0.10263 -0.09271 0.01599 0.12669 0.01449 17 2S -0.00554 0.17662 -0.03148 -0.24669 -0.02809 18 2PX 0.00015 -0.01108 0.10988 0.02134 0.16965 19 2PY -0.00014 0.05464 -0.01098 -0.02037 -0.00606 20 2PZ 0.00001 0.00630 0.01057 -0.00586 0.03166 21 3S 0.00803 0.11311 -0.02503 -0.19765 -0.04089 22 3PX -0.00095 0.00120 0.01981 -0.00015 0.04192 23 3PY 0.00297 0.00355 -0.00230 0.00035 -0.00756 24 3PZ 0.00020 0.00043 0.00184 -0.00087 0.00808 25 4XX 0.00066 0.00302 0.00196 -0.00255 0.00216 26 4YY 0.00077 0.00222 -0.00023 -0.00092 -0.00028 27 4ZZ 0.00088 -0.00972 0.00198 0.01191 0.00209 28 4XY 0.00005 -0.00075 0.00968 0.00125 0.00816 29 4XZ -0.00003 0.00183 0.00153 -0.00234 0.00232 30 4YZ -0.00001 0.00156 0.00075 -0.00206 0.00181 31 3 C 1S 0.69953 -0.09471 0.10634 0.07249 0.07804 32 2S 0.03529 0.18077 -0.20780 -0.14416 -0.15890 33 2PX 0.00018 0.05354 0.00043 -0.06325 -0.00966 34 2PY 0.00030 0.02003 -0.03707 0.08595 0.09621 35 2PZ 0.00005 0.00798 -0.00637 0.00087 0.01616 36 3S -0.01723 0.11809 -0.15214 -0.09153 -0.11541 37 3PX -0.00372 0.00464 0.00871 0.01137 0.02720 38 3PY -0.00299 0.00392 -0.00702 0.02165 0.03012 39 3PZ -0.00070 0.00060 -0.00035 0.00231 0.00820 40 4XX -0.00628 0.00269 0.00127 -0.00645 -0.00335 41 4YY -0.00611 0.00294 -0.00513 0.00709 0.00683 42 4ZZ -0.00656 -0.01015 0.01035 0.00647 0.00636 43 4XY -0.00015 -0.00048 -0.00093 0.00510 -0.00045 44 4XZ -0.00001 0.00140 -0.00131 -0.00130 -0.00073 45 4YZ 0.00008 0.00181 -0.00266 0.00035 0.00010 46 4 C 1S -0.68998 -0.09472 0.10543 -0.07382 -0.07803 47 2S -0.03481 0.18078 -0.20599 0.14675 0.15888 48 2PX -0.00018 0.05345 0.00139 0.06359 0.01008 49 2PY 0.00030 -0.02025 0.03813 0.08522 0.09617 50 2PZ 0.00005 -0.00800 0.00640 0.00076 0.01613 51 3S 0.01712 0.11808 -0.15099 0.09343 0.11540 52 3PX 0.00369 0.00462 0.00860 -0.01139 -0.02707 53 3PY -0.00301 -0.00394 0.00724 0.02161 0.03024 54 3PZ -0.00070 -0.00060 0.00038 0.00230 0.00819 55 4XX 0.00619 0.00269 0.00136 0.00647 0.00334 56 4YY 0.00602 0.00294 -0.00523 -0.00706 -0.00683 57 4ZZ 0.00646 -0.01015 0.01027 -0.00660 -0.00636 58 4XY -0.00015 0.00048 0.00096 0.00502 -0.00050 59 4XZ -0.00001 -0.00140 0.00128 -0.00132 -0.00073 60 4YZ -0.00008 0.00181 -0.00267 -0.00031 -0.00010 61 5 C 1S 0.10097 -0.09272 0.01440 -0.12688 -0.01448 62 2S 0.00545 0.17663 -0.02839 0.24707 0.02806 63 2PX -0.00014 -0.01130 0.10967 -0.02280 -0.16968 64 2PY -0.00014 -0.05459 0.01027 -0.02040 -0.00537 65 2PZ 0.00001 -0.00628 -0.01065 -0.00571 0.03167 66 3S -0.00796 0.11313 -0.02256 0.19794 0.04086 67 3PX 0.00094 0.00118 0.01982 -0.00010 -0.04195 68 3PY 0.00294 -0.00357 0.00223 0.00032 -0.00739 69 3PZ 0.00020 -0.00043 -0.00185 -0.00084 0.00808 70 4XX -0.00065 0.00303 0.00193 0.00254 -0.00210 71 4YY -0.00075 0.00221 -0.00015 0.00092 0.00022 72 4ZZ -0.00087 -0.00972 0.00183 -0.01193 -0.00209 73 4XY 0.00005 0.00075 -0.00967 0.00137 0.00817 74 4XZ -0.00003 -0.00182 -0.00155 -0.00231 0.00230 75 4YZ 0.00001 0.00156 0.00079 0.00205 -0.00182 76 6 C 1S -0.00184 -0.08894 -0.11136 -0.06202 0.10245 77 2S -0.00027 0.16568 0.21583 0.11971 -0.20645 78 2PX -0.00004 -0.03697 0.02455 -0.04253 -0.01932 79 2PY 0.00000 -0.01979 -0.04009 0.06430 -0.09799 80 2PZ -0.00001 0.01382 0.01053 0.00026 0.04014 81 3S 0.00312 0.13093 0.18431 0.10374 -0.20506 82 3PX -0.00096 -0.00843 0.01139 -0.00694 -0.00983 83 3PY -0.00038 -0.00472 -0.00561 0.01386 -0.03513 84 3PZ 0.00051 -0.00131 0.00140 -0.00218 0.01682 85 4XX -0.00009 0.00171 -0.00506 0.00601 -0.00012 86 4YY -0.00005 0.00109 0.00320 -0.00635 0.01020 87 4ZZ -0.00003 -0.00287 0.00019 -0.00083 -0.00339 88 4XY 0.00000 -0.00029 0.00218 -0.00390 -0.00309 89 4XZ -0.00002 -0.00126 0.00143 -0.00135 -0.00164 90 4YZ -0.00004 -0.00108 -0.00193 0.00306 -0.00532 91 7 H 1S 0.00007 0.04002 0.07209 -0.04038 0.09786 92 2S 0.00016 0.00579 0.01525 -0.00901 0.03810 93 8 H 1S 0.00006 0.03672 -0.00698 -0.07581 -0.00981 94 2S 0.00021 0.00377 -0.00161 -0.01735 -0.00454 95 9 H 1S -0.00006 0.03672 -0.00603 0.07590 0.00979 96 2S -0.00021 0.00377 -0.00140 0.01737 0.00453 97 10 H 1S -0.00007 0.04002 0.07260 0.03947 -0.09785 98 2S -0.00016 0.00578 0.01536 0.00882 -0.03809 99 11 H 1S 0.00029 0.03726 -0.06301 0.04214 0.07657 100 2S -0.00045 0.00411 -0.01425 0.00212 0.02252 101 12 H 1S -0.00030 0.03726 -0.06353 -0.04134 -0.07658 102 2S 0.00047 0.00411 -0.01428 -0.00194 -0.02253 103 13 H 1S -0.00009 0.04332 0.06740 0.03706 -0.09615 104 2S 0.00010 0.00153 0.01507 0.00557 -0.03500 105 14 H 1S 0.00009 0.04333 0.06693 -0.03790 0.09614 106 2S -0.00010 0.00152 0.01499 -0.00576 0.03500 11 12 13 14 15 O O O O O Eigenvalues -- -0.58239 -0.50040 -0.48285 -0.43743 -0.41427 1 1 C 1S 0.03848 0.00453 -0.04036 0.02260 0.00005 2 2S -0.07884 -0.00987 0.08099 -0.04707 0.00182 3 2PX -0.09875 -0.13677 0.06892 -0.10833 -0.18118 4 2PY -0.08205 0.07778 0.02226 0.09355 -0.15756 5 2PZ -0.00500 -0.00941 0.17159 0.22184 0.03404 6 3S -0.07251 -0.01261 0.10690 -0.06384 0.00610 7 3PX -0.03957 -0.05873 0.02996 -0.04158 -0.07526 8 3PY -0.02268 0.03704 0.01157 0.04888 -0.07777 9 3PZ -0.00138 0.00411 0.07109 0.09954 0.00922 10 4XX 0.00665 0.00192 -0.00420 -0.00474 0.00052 11 4YY -0.00093 -0.00247 -0.00676 0.00307 -0.00096 12 4ZZ -0.00283 -0.00350 0.00796 0.00464 -0.00034 13 4XY 0.00590 -0.00151 -0.00702 0.01087 0.00416 14 4XZ 0.00341 0.00443 -0.00032 0.00537 0.00361 15 4YZ 0.00280 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2.08962 -0.94461 1.05426 -0.01342 -2.08168 52 3PX 1.34308 -0.45370 0.44067 0.82883 -0.83601 53 3PY -0.04809 -0.18325 0.47731 1.51613 0.76204 54 3PZ -0.14122 0.05038 -0.03185 0.18276 0.17159 55 4XX 0.43955 -0.12769 0.52458 0.62513 0.35620 56 4YY -0.18103 -0.17899 -0.26256 -0.51838 -0.48370 57 4ZZ -0.31639 0.25006 -0.17390 -0.05170 0.32936 58 4XY 0.20198 -0.44684 0.15613 0.51697 -0.64571 59 4XZ -0.11676 0.06778 -0.11405 0.02430 -0.09516 60 4YZ -0.03480 0.15378 -0.02023 -0.11127 -0.10094 61 5 C 1S 0.05531 -0.04877 -0.01043 0.00075 -0.04236 62 2S 0.03674 0.17422 -0.02883 -0.20467 0.07121 63 2PX 0.14537 -0.26544 0.33610 0.40773 -0.19753 64 2PY 0.19831 -0.19932 0.07824 0.19489 -0.08596 65 2PZ 0.01221 -0.01304 -0.02647 -0.02104 0.00517 66 3S -2.46822 1.09419 -0.24620 -0.62044 1.60220 67 3PX 0.08059 -0.46579 1.06735 1.32649 0.20200 68 3PY 0.93037 -0.43713 0.04271 -0.01629 -0.79322 69 3PZ 0.17242 -0.04104 -0.09437 -0.26718 -0.12193 70 4XX -0.20630 0.69456 0.20505 -0.12907 0.60738 71 4YY 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0.10315 -0.08796 -0.07755 -0.01834 0.04315 92 2S 0.03957 0.02022 -0.02456 0.00970 -0.14329 93 8 H 1S -0.14726 0.20016 0.17542 -0.03478 -0.22478 94 2S 0.24596 -0.02031 -0.08346 -0.02744 -0.03533 95 9 H 1S 0.14792 0.19972 0.17522 0.03480 0.22474 96 2S -0.24603 -0.01971 -0.08322 0.02737 0.03525 97 10 H 1S -0.10353 -0.08770 -0.07741 0.01832 -0.04299 98 2S -0.03963 0.02033 -0.02455 -0.00967 0.14335 99 11 H 1S -0.07228 -0.08615 -0.15643 0.02816 -0.29326 100 2S 0.27405 -0.03618 0.10981 -0.01446 -0.08908 101 12 H 1S 0.07193 -0.08648 -0.15647 -0.02817 0.29324 102 2S -0.27399 -0.03551 0.11004 0.01444 0.08907 103 13 H 1S -0.06625 -0.01493 -0.01265 0.03115 0.01730 104 2S 0.02658 0.05405 -0.02066 0.00319 0.02248 105 14 H 1S 0.06622 -0.01481 -0.01272 -0.03110 -0.01740 106 2S -0.02640 0.05394 -0.02061 -0.00309 -0.02259 101 102 103 104 105 V V V V V Eigenvalues -- 4.09921 4.16097 4.17206 4.37329 4.38663 1 1 C 1S -0.09179 -0.10213 -0.27302 0.21582 0.24958 2 2S 0.56260 0.45105 1.48929 -1.15102 -1.36152 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0.03278 0.14517 0.44758 -0.17287 24 3PZ 0.01193 0.00619 0.02045 0.08190 0.02347 25 4XX -0.52890 -1.15425 -0.59213 -1.26163 0.25679 26 4YY -0.60098 -1.15837 -0.61165 -1.03226 0.19324 27 4ZZ -0.59603 -1.15526 -0.55029 -1.00172 0.15944 28 4XY -0.04346 0.03139 0.15118 0.00886 -0.14833 29 4XZ 0.00962 -0.00202 0.02223 -0.02886 -0.01505 30 4YZ 0.00280 -0.00712 0.03438 -0.01926 0.00305 31 3 C 1S -0.27961 -0.13915 0.17582 0.08524 -0.24347 32 2S 1.84337 0.90967 -0.92950 -0.43841 1.43604 33 2PX 0.00403 0.10321 0.15528 0.14637 -0.11700 34 2PY 0.04558 -0.14551 -0.06824 -0.10209 -0.06209 35 2PZ 0.00596 -0.00227 0.00572 0.00656 -0.03069 36 3S 0.62351 0.40954 -0.88267 -0.77689 1.70331 37 3PX -0.03385 0.00607 -0.25684 -0.25082 0.31558 38 3PY -0.02299 0.16189 0.04658 0.03448 0.16193 39 3PZ -0.00464 0.00343 -0.04065 -0.03633 0.05841 40 4XX -1.12496 -0.42560 0.75031 0.44415 -1.00314 41 4YY -0.99217 -0.60395 0.59843 0.35612 -1.16352 42 4ZZ -1.08011 -0.55305 0.67257 0.29531 -0.90469 43 4XY -0.00368 -0.05682 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0.03756 0.17087 64 2PY -0.06764 -0.04938 0.06575 0.14319 0.07267 65 2PZ -0.00087 -0.01149 -0.00394 0.01657 -0.01556 66 3S 0.22227 -0.87003 0.68290 1.82022 0.47544 67 3PX 0.00212 0.00408 -0.24142 0.06567 -0.25804 68 3PY 0.02911 0.03265 -0.14453 -0.44837 -0.16994 69 3PZ -0.01188 0.00614 -0.02047 -0.08163 0.02388 70 4XX -0.52893 1.15400 -0.59409 -1.26247 -0.25319 71 4YY -0.60163 1.15755 -0.61151 -1.03264 -0.18833 72 4ZZ -0.59634 1.15472 -0.55126 -1.00208 -0.15572 73 4XY 0.04309 0.03129 -0.15130 -0.00830 -0.14800 74 4XZ -0.00965 -0.00203 -0.02203 0.02875 -0.01503 75 4YZ 0.00282 0.00713 0.03453 -0.01934 -0.00290 76 6 C 1S -0.09186 0.10183 -0.27315 0.21494 -0.25033 77 2S 0.56294 -0.44937 1.49017 -1.14609 1.36545 78 2PX -0.04829 0.04780 0.01417 -0.08868 0.02138 79 2PY -0.00794 -0.06563 -0.01958 0.02468 0.06171 80 2PZ 0.00273 -0.02216 0.01153 0.00905 -0.02086 81 3S 0.30149 -0.59182 1.05838 -1.36523 1.66212 82 3PX 0.09434 -0.02859 0.00787 0.27238 0.00130 83 3PY 0.08604 0.16054 0.09281 -0.05110 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4XX 0.01009 41 4YY 0.00172 42 4ZZ -0.02346 43 4XY 0.01193 44 4XZ 0.00383 45 4YZ 0.00534 46 4 C 1S 1.99184 47 2S 0.70865 48 2PX 0.75985 49 2PY 0.73299 50 2PZ 0.57773 51 3S 0.50230 52 3PX 0.20174 53 3PY 0.20074 54 3PZ 0.43061 55 4XX 0.01002 56 4YY 0.00174 57 4ZZ -0.02346 58 4XY 0.01198 59 4XZ 0.00385 60 4YZ 0.00533 61 5 C 1S 1.99186 62 2S 0.70786 63 2PX 0.74289 64 2PY 0.73823 65 2PZ 0.56637 66 3S 0.53292 67 3PX 0.18350 68 3PY 0.23504 69 3PZ 0.41584 70 4XX 0.00015 71 4YY 0.01411 72 4ZZ -0.02353 73 4XY 0.00952 74 4XZ 0.00646 75 4YZ 0.00194 76 6 C 1S 1.99208 77 2S 0.68029 78 2PX 0.70627 79 2PY 0.69359 80 2PZ 0.71189 81 3S 0.59794 82 3PX 0.30114 83 3PY 0.25597 84 3PZ 0.33246 85 4XX 0.00165 86 4YY -0.00286 87 4ZZ 0.00724 88 4XY 0.01051 89 4XZ 0.00562 90 4YZ 0.00492 91 7 H 1S 0.53051 92 2S 0.32998 93 8 H 1S 0.53225 94 2S 0.34173 95 9 H 1S 0.53225 96 2S 0.34174 97 10 H 1S 0.53050 98 2S 0.32997 99 11 H 1S 0.53344 100 2S 0.34384 101 12 H 1S 0.53343 102 2S 0.34384 103 13 H 1S 0.52574 104 2S 0.32476 105 14 H 1S 0.52574 106 2S 0.32475 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.031022 0.371973 -0.035430 -0.027367 -0.028054 0.372943 2 C 0.371973 4.934242 0.665102 -0.032216 -0.039851 -0.028041 3 C -0.035430 0.665102 4.826553 0.435986 -0.032203 -0.027378 4 C -0.027367 -0.032216 0.435986 4.826512 0.665120 -0.035436 5 C -0.028054 -0.039851 -0.032203 0.665120 4.934251 0.371952 6 C 0.372943 -0.028041 -0.027378 -0.035436 0.371952 5.031080 7 H 0.364898 -0.029599 0.003144 0.000777 0.003799 -0.032903 8 H -0.051524 0.361440 -0.035831 0.005069 0.000277 0.003776 9 H 0.003778 0.000278 0.005068 -0.035830 0.361433 -0.051530 10 H -0.032915 0.003799 0.000777 0.003140 -0.029606 0.364910 11 H -0.000094 0.005828 -0.047882 0.361583 -0.050024 0.006482 12 H 0.006481 -0.050021 0.361583 -0.047883 0.005827 -0.000093 13 H -0.036874 0.001470 0.003805 -0.007362 -0.041255 0.359861 14 H 0.359899 -0.041273 -0.007379 0.003811 0.001472 -0.036911 7 8 9 10 11 12 1 C 0.364898 -0.051524 0.003778 -0.032915 -0.000094 0.006481 2 C -0.029599 0.361440 0.000278 0.003799 0.005828 -0.050021 3 C 0.003144 -0.035831 0.005068 0.000777 -0.047882 0.361583 4 C 0.000777 0.005069 -0.035830 0.003140 0.361583 -0.047883 5 C 0.003799 0.000277 0.361433 -0.029606 -0.050024 0.005827 6 C -0.032903 0.003776 -0.051530 0.364910 0.006482 -0.000093 7 H 0.599602 -0.004162 -0.000140 -0.000082 0.000009 -0.000148 8 H -0.004162 0.600684 0.000013 -0.000140 -0.000167 -0.008025 9 H -0.000140 0.000013 0.600699 -0.004159 -0.008027 -0.000167 10 H -0.000082 -0.000140 -0.004159 0.599614 -0.000148 0.000009 11 H 0.000009 -0.000167 -0.008027 -0.000148 0.614991 -0.005103 12 H -0.000148 -0.008025 -0.000167 0.000009 -0.005103 0.614983 13 H -0.006973 0.000035 0.002541 -0.037751 -0.000178 0.000007 14 H -0.037741 0.002543 0.000035 -0.006984 0.000007 -0.000178 13 14 1 C -0.036874 0.359899 2 C 0.001470 -0.041273 3 C 0.003805 -0.007379 4 C -0.007362 0.003811 5 C -0.041255 0.001472 6 C 0.359861 -0.036911 7 H -0.006973 -0.037741 8 H 0.000035 0.002543 9 H 0.002541 0.000035 10 H -0.037751 -0.006984 11 H -0.000178 0.000007 12 H 0.000007 -0.000178 13 H 0.606479 0.006697 14 H 0.006697 0.606492 Mulliken charges: 1 1 C -0.298738 2 C -0.123131 3 C -0.115916 4 C -0.115904 5 C -0.123137 6 C -0.298712 7 H 0.139519 8 H 0.126012 9 H 0.126008 10 H 0.139537 11 H 0.122723 12 H 0.122728 13 H 0.149498 14 H 0.149512 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.009707 2 C 0.002882 3 C 0.006812 4 C 0.006820 5 C 0.002872 6 C -0.009678 APT charges: 1 1 C 0.103941 2 C -0.029439 3 C 0.000949 4 C 0.000914 5 C -0.029392 6 C 0.103911 7 H -0.031007 8 H -0.002455 9 H -0.002480 10 H -0.030995 11 H 0.001351 12 H 0.001352 13 H -0.043323 14 H -0.043327 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.029607 2 C -0.031894 3 C 0.002301 4 C 0.002265 5 C -0.031872 6 C 0.029593 Electronic spatial extent (au): = 508.2438 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3775 Y= -0.0006 Z= -0.0002 Tot= 0.3775 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2386 YY= -34.5691 ZZ= -38.5578 XY= -0.0007 XZ= 0.0009 YZ= 0.4007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5499 YY= 1.2194 ZZ= -2.7693 XY= -0.0007 XZ= 0.0009 YZ= 0.4007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.8049 YYY= -0.0009 ZZZ= 0.0001 XYY= 0.2158 XXY= 0.0091 XXZ= -0.0027 XZZ= 2.6595 YZZ= -0.0053 YYZ= -0.0013 XYZ= -0.6671 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -305.8886 YYYY= -295.4473 ZZZZ= -60.8297 XXXY= -0.0073 XXXZ= 0.0191 YYYX= 0.0146 YYYZ= 4.1358 ZZZX= -0.0042 ZZZY= -1.8244 XXYY= -102.1005 XXZZ= -65.2250 YYZZ= -67.0431 XXYZ= 2.9981 YYXZ= -0.0034 ZZXY= -0.0039 N-N= 2.185608313930D+02 E-N=-9.769111514861D+02 KE= 2.310703513014D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.184921 15.882063 2 O -10.184718 15.887378 3 O -10.181284 15.879065 4 O -10.181275 15.879148 5 O -10.178741 15.878825 6 O -10.178425 15.886176 7 O -0.830315 1.419635 8 O -0.734817 1.480506 9 O -0.734334 1.570668 10 O -0.612572 1.422419 11 O -0.582387 1.404182 12 O -0.500404 0.933234 13 O -0.482849 1.204801 14 O -0.437427 1.017466 15 O -0.414272 1.375243 16 O -0.409564 1.201263 17 O -0.385824 1.195960 18 O -0.364721 1.090229 19 O -0.328122 1.372547 20 O -0.313204 1.333359 21 O -0.299446 1.035178 22 O -0.205541 1.185830 23 V -0.017104 1.275042 24 V 0.087420 1.264647 25 V 0.097605 0.948913 26 V 0.139798 0.930386 27 V 0.141212 1.058640 28 V 0.153435 0.988466 29 V 0.168560 1.270703 30 V 0.173891 1.208511 31 V 0.194525 1.184225 32 V 0.212148 1.077885 33 V 0.234544 1.426766 34 V 0.256382 1.641232 35 V 0.269873 1.467267 36 V 0.342132 1.413701 37 V 0.408891 1.816872 38 V 0.482367 1.628550 39 V 0.487832 1.517297 40 V 0.530973 1.953095 41 V 0.552171 1.763311 42 V 0.582337 1.939003 43 V 0.586190 2.105799 44 V 0.601592 2.225659 45 V 0.608767 2.045079 46 V 0.637389 2.141043 47 V 0.643077 2.561424 48 V 0.648344 1.998510 49 V 0.661959 2.269081 50 V 0.724526 2.229229 51 V 0.734615 2.176110 52 V 0.765702 2.541450 53 V 0.833982 2.578722 54 V 0.850226 2.671826 55 V 0.851678 2.756075 56 V 0.865271 2.638472 57 V 0.876680 2.647937 58 V 0.909489 2.725653 59 V 0.912474 2.524916 60 V 0.943356 2.608241 61 V 0.952771 2.654495 62 V 0.964987 2.506188 63 V 1.063369 2.192697 64 V 1.066504 2.232293 65 V 1.086362 2.133884 66 V 1.166702 2.259581 67 V 1.250753 2.325916 68 V 1.345398 2.443844 69 V 1.385917 2.442003 70 V 1.410974 2.481239 71 V 1.508606 2.637401 72 V 1.517430 2.712536 73 V 1.578978 2.734064 74 V 1.598447 2.740540 75 V 1.703679 2.741666 76 V 1.727580 3.076541 77 V 1.852864 3.098409 78 V 1.861011 3.120692 79 V 1.902087 3.181714 80 V 1.933568 3.448192 81 V 1.943608 3.337656 82 V 2.007167 3.402524 83 V 2.036413 3.319219 84 V 2.054967 3.426249 85 V 2.181426 3.483731 86 V 2.187751 3.599999 87 V 2.226549 3.577703 88 V 2.238301 3.487784 89 V 2.327928 3.649346 90 V 2.383325 3.764985 91 V 2.389499 3.743317 92 V 2.520279 3.898905 93 V 2.530319 4.099599 94 V 2.559986 3.895556 95 V 2.609139 4.085032 96 V 2.679327 4.302174 97 V 2.691844 4.552054 98 V 2.744463 4.443237 99 V 2.945963 4.824702 100 V 3.174906 4.902464 101 V 4.099211 10.157293 102 V 4.160968 10.201527 103 V 4.172059 10.226316 104 V 4.373292 10.217901 105 V 4.386630 10.231157 106 V 4.602409 10.324110 Total kinetic energy from orbitals= 2.310703513014D+02 Exact polarizability: 69.200 0.001 69.202 0.001 1.586 34.741 Approx polarizability: 104.990 0.003 105.301 -0.001 2.449 51.101 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -12.5889 -7.9589 -5.2432 -0.0004 -0.0004 0.0008 Low frequencies --- 189.1649 300.9812 480.9300 Diagonal vibrational polarizability: 0.9949887 1.1418430 3.9892119 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 189.1648 300.9808 480.9300 Red. masses -- 1.7771 2.2136 2.7301 Frc consts -- 0.0375 0.1181 0.3720 IR Inten -- 0.5318 0.7626 5.2748 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.05 0.14 0.05 -0.01 -0.04 0.13 -0.13 0.07 2 6 0.02 0.01 -0.05 0.00 0.00 0.18 0.09 0.05 -0.05 3 6 0.02 0.01 -0.09 0.02 0.03 -0.13 0.11 0.11 0.04 4 6 0.02 -0.01 0.09 -0.02 0.03 -0.13 -0.11 0.11 0.04 5 6 0.02 -0.01 0.05 0.00 0.00 0.18 -0.09 0.05 -0.05 6 6 -0.04 -0.05 -0.14 -0.05 -0.01 -0.04 -0.13 -0.13 0.07 7 1 0.07 0.00 0.41 -0.07 0.00 -0.29 0.09 0.00 -0.19 8 1 0.06 0.02 -0.17 -0.05 -0.03 0.45 -0.04 0.08 -0.34 9 1 0.06 -0.03 0.17 0.05 -0.03 0.45 0.04 0.08 -0.34 10 1 0.07 0.00 -0.41 0.07 0.00 -0.29 -0.09 0.00 -0.19 11 1 0.04 -0.04 0.24 -0.04 -0.01 -0.13 -0.17 0.06 -0.15 12 1 0.04 0.04 -0.24 0.04 -0.01 -0.13 0.17 0.06 -0.15 13 1 -0.29 -0.28 -0.18 -0.34 -0.08 -0.09 -0.31 -0.33 0.03 14 1 -0.29 0.29 0.18 0.34 -0.08 -0.09 0.30 -0.33 0.03 4 5 6 A A A Frequencies -- 519.3650 572.5829 674.7223 Red. masses -- 2.1597 5.4065 1.2804 Frc consts -- 0.3432 1.0443 0.3434 IR Inten -- 0.2285 0.1699 51.8302 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.01 0.19 0.06 0.03 -0.02 0.04 0.01 2 6 -0.03 0.00 0.15 0.00 0.34 -0.01 -0.04 -0.01 0.06 3 6 0.00 0.02 -0.17 -0.21 0.03 0.03 -0.05 -0.04 0.02 4 6 0.00 -0.02 0.17 -0.21 -0.03 -0.03 0.05 -0.04 0.02 5 6 -0.03 0.00 -0.15 0.00 -0.34 0.01 0.04 -0.01 0.06 6 6 0.01 0.02 -0.01 0.19 -0.06 -0.03 0.02 0.04 0.01 7 1 -0.13 -0.05 -0.23 0.03 -0.19 0.03 -0.13 0.01 -0.16 8 1 -0.01 0.01 -0.02 0.07 0.36 -0.19 0.10 0.05 -0.45 9 1 -0.01 -0.02 0.02 0.07 -0.36 0.19 -0.10 0.05 -0.45 10 1 -0.13 0.05 0.23 0.03 0.19 -0.03 0.13 0.01 -0.16 11 1 0.04 -0.08 0.52 -0.06 0.22 0.05 0.03 0.07 -0.43 12 1 0.04 0.08 -0.52 -0.06 -0.22 -0.05 -0.03 0.07 -0.43 13 1 0.31 0.07 0.04 0.18 -0.07 -0.03 -0.19 0.02 -0.03 14 1 0.31 -0.07 -0.04 0.18 0.07 0.03 0.19 0.02 -0.03 7 8 9 A A A Frequencies -- 765.2430 781.6754 858.7653 Red. masses -- 1.6611 1.4976 3.3429 Frc consts -- 0.5731 0.5391 1.4525 IR Inten -- 8.0434 0.7935 0.5490 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.09 0.00 -0.01 0.03 0.20 -0.16 0.06 2 6 0.02 -0.05 0.08 -0.01 -0.05 0.03 -0.10 -0.13 -0.03 3 6 0.09 0.06 0.02 -0.01 -0.04 0.13 -0.08 -0.02 -0.04 4 6 -0.09 0.06 0.02 -0.01 0.04 -0.13 -0.08 0.02 0.04 5 6 -0.02 -0.05 0.08 -0.01 0.05 -0.03 -0.10 0.13 0.03 6 6 -0.01 -0.03 -0.09 0.00 0.01 -0.03 0.20 0.16 -0.06 7 1 0.13 -0.16 0.31 -0.03 -0.01 -0.04 0.25 -0.29 0.30 8 1 -0.07 -0.02 -0.16 0.07 0.02 -0.62 -0.31 -0.15 0.06 9 1 0.07 -0.02 -0.16 0.07 -0.02 0.62 -0.31 0.15 -0.06 10 1 -0.13 -0.16 0.31 -0.03 0.01 0.04 0.25 0.29 -0.30 11 1 -0.13 0.06 -0.23 0.02 -0.03 0.26 -0.14 -0.04 -0.05 12 1 0.13 0.05 -0.23 0.02 0.03 -0.26 -0.14 0.05 0.05 13 1 0.22 0.42 -0.03 0.10 0.00 -0.01 -0.05 0.04 -0.10 14 1 -0.22 0.42 -0.03 0.10 0.00 0.01 -0.05 -0.04 0.10 10 11 12 A A A Frequencies -- 938.1940 971.2230 972.5712 Red. masses -- 2.2688 2.7571 1.3134 Frc consts -- 1.1766 1.5323 0.7320 IR Inten -- 5.3752 0.6528 2.1776 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 -0.05 -0.03 -0.03 -0.09 0.04 -0.03 0.02 0.00 2 6 0.08 0.14 0.03 -0.05 0.09 0.01 0.01 -0.03 -0.07 3 6 0.05 -0.04 0.02 0.12 0.20 0.06 0.02 0.01 0.08 4 6 -0.05 -0.04 0.02 0.12 -0.20 -0.06 -0.02 0.01 0.08 5 6 -0.08 0.14 0.03 -0.05 -0.09 0.00 -0.01 -0.03 -0.07 6 6 0.15 -0.05 -0.03 -0.03 0.09 -0.04 0.03 0.02 0.00 7 1 -0.33 -0.34 -0.05 -0.11 -0.19 0.02 -0.02 0.08 -0.05 8 1 0.24 0.14 0.05 -0.42 0.11 -0.11 -0.06 -0.09 0.43 9 1 -0.23 0.15 0.05 -0.42 -0.11 0.10 0.06 -0.09 0.43 10 1 0.33 -0.34 -0.04 -0.11 0.19 -0.02 0.01 0.08 -0.05 11 1 -0.18 -0.24 -0.08 0.04 -0.39 -0.05 -0.07 0.11 -0.51 12 1 0.18 -0.24 -0.08 0.04 0.38 0.06 0.07 0.12 -0.51 13 1 0.13 -0.16 -0.03 -0.05 0.12 -0.04 0.02 -0.08 -0.01 14 1 -0.13 -0.16 -0.03 -0.05 -0.11 0.04 -0.02 -0.08 -0.01 13 14 15 A A A Frequencies -- 989.2821 1012.6144 1053.4223 Red. masses -- 1.2516 3.2653 1.9997 Frc consts -- 0.7217 1.9727 1.3074 IR Inten -- 0.0434 2.6489 1.1014 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.01 0.17 -0.09 -0.03 -0.02 -0.01 0.18 2 6 -0.01 -0.01 0.05 0.01 0.17 -0.01 0.01 -0.01 -0.10 3 6 0.01 0.02 -0.08 -0.17 -0.09 0.02 -0.01 -0.02 0.00 4 6 0.01 -0.02 0.08 0.17 -0.09 0.02 -0.01 0.02 0.00 5 6 -0.01 0.01 -0.05 -0.01 0.17 -0.01 0.01 0.01 0.10 6 6 0.00 -0.02 -0.01 -0.17 -0.09 -0.03 -0.02 0.01 -0.18 7 1 -0.01 0.03 -0.02 0.26 -0.19 0.26 -0.28 -0.02 -0.29 8 1 0.04 0.04 -0.39 0.00 0.14 0.21 0.02 -0.04 0.14 9 1 0.04 -0.04 0.39 0.00 0.14 0.21 0.02 0.04 -0.14 10 1 -0.01 -0.03 0.02 -0.26 -0.18 0.26 -0.28 0.02 0.29 11 1 -0.07 0.05 -0.56 0.14 -0.04 -0.30 -0.04 0.01 -0.14 12 1 -0.07 -0.05 0.56 -0.14 -0.04 -0.30 -0.04 -0.01 0.14 13 1 0.06 -0.04 0.00 0.09 0.21 0.02 0.48 0.12 -0.09 14 1 0.06 0.04 0.00 -0.09 0.21 0.02 0.48 -0.12 0.09 16 17 18 A A A Frequencies -- 1078.0476 1182.5683 1201.1841 Red. masses -- 1.7036 1.0322 1.1379 Frc consts -- 1.1665 0.8505 0.9673 IR Inten -- 2.0305 0.0086 4.0317 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.13 -0.01 -0.01 -0.02 0.02 0.01 0.01 -0.05 2 6 -0.05 -0.04 -0.03 0.00 0.01 0.00 0.00 0.00 0.06 3 6 -0.01 0.06 0.02 0.01 -0.01 0.00 -0.01 0.01 0.00 4 6 -0.01 -0.06 -0.02 0.01 0.01 0.00 0.01 0.01 0.00 5 6 -0.05 0.05 0.03 0.00 -0.01 0.00 0.00 0.00 0.06 6 6 0.06 -0.13 0.01 -0.01 0.02 -0.02 -0.01 0.01 -0.05 7 1 0.18 0.38 -0.09 0.16 0.30 -0.04 0.20 0.23 0.05 8 1 -0.16 -0.05 0.04 -0.42 0.02 -0.04 0.13 0.01 -0.07 9 1 -0.16 0.05 -0.04 -0.42 -0.02 0.04 -0.13 0.01 -0.07 10 1 0.18 -0.38 0.09 0.16 -0.30 0.04 -0.20 0.23 0.05 11 1 -0.16 -0.34 0.04 0.22 0.39 0.03 0.04 0.07 -0.05 12 1 -0.15 0.34 -0.04 0.22 -0.39 -0.03 -0.04 0.07 -0.05 13 1 0.21 -0.26 0.04 0.05 -0.01 -0.01 0.37 -0.47 0.00 14 1 0.21 0.26 -0.04 0.05 0.01 0.01 -0.38 -0.47 0.00 19 20 21 A A A Frequencies -- 1213.4630 1280.9009 1369.8266 Red. masses -- 1.1002 1.2137 1.2873 Frc consts -- 0.9545 1.1733 1.4231 IR Inten -- 0.9334 5.0325 0.5170 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 -0.01 -0.06 0.05 0.05 0.07 0.00 2 6 -0.04 0.03 0.01 0.03 0.02 0.03 0.05 -0.01 0.01 3 6 0.02 -0.03 0.01 -0.04 0.01 0.00 0.02 -0.04 -0.01 4 6 -0.02 -0.03 0.01 -0.04 -0.01 0.00 -0.02 -0.04 -0.01 5 6 0.04 0.03 0.01 0.03 -0.02 -0.03 -0.05 -0.01 0.01 6 6 0.00 0.02 0.00 -0.01 0.06 -0.05 -0.05 0.07 0.00 7 1 0.05 0.12 -0.02 0.27 0.42 0.00 -0.23 -0.39 0.03 8 1 -0.53 0.04 -0.08 0.20 0.02 0.00 -0.33 0.00 -0.04 9 1 0.53 0.04 -0.08 0.20 -0.03 0.00 0.33 0.00 -0.04 10 1 -0.05 0.12 -0.02 0.27 -0.42 0.00 0.22 -0.39 0.03 11 1 -0.21 -0.37 -0.05 -0.13 -0.19 0.00 0.16 0.30 0.03 12 1 0.21 -0.37 -0.05 -0.13 0.19 0.00 -0.16 0.30 0.03 13 1 0.05 -0.07 0.00 -0.10 0.37 -0.06 0.12 -0.19 0.02 14 1 -0.06 -0.07 0.00 -0.10 -0.37 0.06 -0.12 -0.19 0.02 22 23 24 A A A Frequencies -- 1379.4143 1418.5171 1456.0575 Red. masses -- 1.5660 1.5850 1.6795 Frc consts -- 1.7557 1.8791 2.0979 IR Inten -- 2.7530 1.4583 0.0659 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.14 0.03 0.10 0.06 0.00 0.01 0.00 0.00 2 6 -0.03 -0.03 0.01 -0.09 -0.04 -0.02 -0.10 -0.04 -0.02 3 6 0.02 -0.01 0.00 -0.01 0.06 0.01 0.01 0.14 0.02 4 6 0.02 0.01 0.00 0.01 0.06 0.01 0.01 -0.14 -0.02 5 6 -0.03 0.03 -0.01 0.09 -0.04 -0.02 -0.10 0.04 0.02 6 6 0.05 -0.14 -0.03 -0.10 0.06 0.00 0.01 0.00 0.00 7 1 -0.12 -0.10 0.00 -0.16 -0.36 0.03 0.08 0.04 0.06 8 1 -0.13 -0.02 -0.02 0.30 -0.06 0.03 0.49 -0.05 0.06 9 1 -0.13 0.02 0.02 -0.30 -0.06 0.03 0.49 0.05 -0.06 10 1 -0.12 0.10 0.00 0.16 -0.36 0.03 0.08 -0.04 -0.06 11 1 0.06 0.08 0.02 -0.22 -0.37 -0.03 0.28 0.35 0.03 12 1 0.06 -0.08 -0.02 0.22 -0.38 -0.03 0.28 -0.35 -0.03 13 1 -0.26 0.59 -0.05 0.12 -0.13 0.03 0.10 0.01 0.00 14 1 -0.26 -0.59 0.05 -0.12 -0.13 0.03 0.10 -0.01 0.00 25 26 27 A A A Frequencies -- 1499.0560 1510.5939 1659.4954 Red. masses -- 1.0805 1.1067 7.0655 Frc consts -- 1.4306 1.4879 11.4643 IR Inten -- 1.7449 2.1597 1.6151 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 -0.03 -0.05 0.03 -0.03 -0.03 0.03 -0.02 2 6 0.00 0.00 0.00 0.01 0.00 0.00 0.33 -0.16 0.03 3 6 -0.01 0.01 0.00 0.00 -0.01 0.00 -0.25 0.28 0.01 4 6 0.01 0.01 0.00 0.00 0.01 0.00 -0.25 -0.27 -0.01 5 6 0.00 0.00 0.00 0.01 0.00 0.00 0.33 0.16 -0.03 6 6 0.04 0.03 -0.03 -0.05 -0.03 0.03 -0.03 -0.03 0.02 7 1 0.16 -0.10 0.47 0.15 -0.10 0.47 -0.21 -0.19 -0.08 8 1 -0.01 0.00 0.00 -0.06 0.01 -0.01 -0.24 -0.19 -0.07 9 1 0.01 0.00 0.00 -0.06 -0.01 0.01 -0.24 0.19 0.07 10 1 -0.16 -0.10 0.46 0.15 0.10 -0.47 -0.21 0.19 0.08 11 1 -0.01 -0.03 0.00 -0.02 -0.02 -0.01 -0.04 0.17 0.04 12 1 0.01 -0.03 0.00 -0.02 0.02 0.01 -0.04 -0.17 -0.04 13 1 -0.42 -0.24 -0.09 0.43 0.21 0.09 -0.10 0.03 -0.01 14 1 0.42 -0.24 -0.09 0.43 -0.21 -0.09 -0.10 -0.02 0.01 28 29 30 A A A Frequencies -- 1724.3219 2979.8169 2990.9853 Red. masses -- 5.3620 1.0749 1.0700 Frc consts -- 9.3932 5.6233 5.6396 IR Inten -- 0.5250 14.8535 63.0846 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 0.00 -0.01 0.00 -0.05 0.02 -0.01 0.05 2 6 0.29 -0.12 0.02 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.27 0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.27 0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.29 -0.12 0.02 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.04 0.01 0.00 -0.01 0.00 0.05 -0.02 -0.01 0.05 7 1 -0.12 -0.03 -0.11 0.04 -0.03 -0.04 -0.13 0.08 0.09 8 1 -0.25 -0.15 -0.07 0.00 0.01 0.00 0.00 -0.01 0.00 9 1 0.25 -0.15 -0.07 0.00 -0.01 0.00 0.00 -0.01 0.00 10 1 0.12 -0.03 -0.11 0.04 0.03 0.04 0.13 0.08 0.09 11 1 -0.01 -0.42 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 -0.42 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.07 0.01 0.01 0.10 0.02 -0.69 0.09 0.01 -0.68 14 1 -0.07 0.01 0.01 0.10 -0.02 0.70 -0.09 0.01 -0.68 31 32 33 A A A Frequencies -- 3075.7530 3076.1261 3166.1330 Red. masses -- 1.0919 1.0863 1.0837 Frc consts -- 6.0861 6.0563 6.4004 IR Inten -- 26.1619 41.1858 0.1958 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.03 -0.05 0.03 0.04 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.02 0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.02 0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 6 6 -0.05 -0.03 -0.04 -0.03 -0.02 -0.02 0.00 0.00 0.00 7 1 -0.39 0.25 0.21 0.64 -0.41 -0.35 -0.02 0.01 0.01 8 1 0.00 -0.03 0.00 0.00 0.05 0.00 0.00 0.42 0.05 9 1 0.00 -0.05 0.00 0.00 -0.03 0.00 0.00 0.43 0.05 10 1 0.63 0.40 0.34 0.41 0.26 0.22 0.02 0.01 0.01 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.49 -0.26 -0.09 12 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.49 -0.26 -0.09 13 1 -0.04 -0.01 0.16 -0.01 0.00 0.01 0.00 0.00 0.00 14 1 0.03 -0.01 0.14 -0.02 0.01 -0.08 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 3173.2321 3187.7153 3197.0707 Red. masses -- 1.0859 1.0965 1.0986 Frc consts -- 6.4422 6.5645 6.6161 IR Inten -- 7.3566 58.2599 23.5160 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 0.00 0.00 2 6 0.00 -0.05 -0.01 0.00 0.05 0.01 0.00 -0.04 0.00 3 6 0.03 0.02 0.01 0.04 0.01 0.01 -0.05 -0.02 -0.01 4 6 0.03 -0.02 -0.01 -0.04 0.01 0.01 -0.05 0.02 0.01 5 6 0.00 0.05 0.01 0.00 0.05 0.01 0.00 0.04 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.03 0.02 0.01 0.02 -0.01 -0.01 -0.02 0.01 0.01 8 1 0.00 0.57 0.06 0.00 -0.56 -0.06 0.00 0.40 0.05 9 1 0.00 -0.57 -0.06 0.00 -0.55 -0.06 0.00 -0.40 -0.04 10 1 -0.03 -0.02 -0.01 -0.02 -0.01 -0.01 -0.02 -0.01 -0.01 11 1 -0.35 0.19 0.06 0.38 -0.20 -0.07 0.50 -0.27 -0.09 12 1 -0.36 -0.19 -0.06 -0.37 -0.19 -0.07 0.50 0.27 0.09 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 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 -- 357.03894 358.00045 674.92706 X 0.99993 -0.01204 0.00001 Y 0.01204 0.99993 0.00110 Z -0.00002 -0.00110 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.24259 0.24194 0.12833 Rotational constants (GHZ): 5.05475 5.04117 2.67398 Zero-point vibrational energy 322399.7 (Joules/Mol) 77.05537 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 272.17 433.04 691.95 747.25 823.82 (Kelvin) 970.77 1101.01 1124.66 1235.57 1349.85 1397.37 1399.31 1423.35 1456.92 1515.64 1551.07 1701.45 1728.23 1745.90 1842.93 1970.87 1984.67 2040.93 2094.94 2156.80 2173.40 2387.64 2480.91 4287.29 4303.36 4425.32 4425.85 4555.35 4565.57 4586.41 4599.87 Zero-point correction= 0.122796 (Hartree/Particle) Thermal correction to Energy= 0.127974 Thermal correction to Enthalpy= 0.128918 Thermal correction to Gibbs Free Energy= 0.094537 Sum of electronic and zero-point Energies= -233.296116 Sum of electronic and thermal Energies= -233.290938 Sum of electronic and thermal Enthalpies= -233.289994 Sum of electronic and thermal Free Energies= -233.324374 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 80.305 19.965 72.360 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 25.959 Vibrational 78.527 14.003 7.346 Vibration 1 0.633 1.855 2.236 Vibration 2 0.693 1.672 1.411 Vibration 3 0.837 1.292 0.708 Vibration 4 0.874 1.207 0.611 Vibration 5 0.929 1.091 0.499 Q Log10(Q) Ln(Q) Total Bot 0.327998D-43 -43.484129 -100.125907 Total V=0 0.994906D+13 12.997782 29.928499 Vib (Bot) 0.110789D-55 -55.955503 -128.842307 Vib (Bot) 1 0.105834D+01 0.024626 0.056703 Vib (Bot) 2 0.631508D+00 -0.199621 -0.459645 Vib (Bot) 3 0.347479D+00 -0.459071 -1.057050 Vib (Bot) 4 0.310972D+00 -0.507279 -1.168053 Vib (Bot) 5 0.268105D+00 -0.571694 -1.316375 Vib (V=0) 0.336053D+01 0.526408 1.212099 Vib (V=0) 1 0.167051D+01 0.222848 0.513127 Vib (V=0) 2 0.130548D+01 0.115771 0.266573 Vib (V=0) 3 0.110889D+01 0.044887 0.103356 Vib (V=0) 4 0.108882D+01 0.036954 0.085090 Vib (V=0) 5 0.106735D+01 0.028305 0.065174 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281579D+08 7.449600 17.153337 Rotational 0.105142D+06 5.021774 11.563063 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007391 0.000001258 -0.000010458 2 6 -0.000009721 -0.000013101 -0.000004406 3 6 -0.000004763 0.000008358 0.000007259 4 6 0.000002997 -0.000009557 -0.000000750 5 6 -0.000012120 -0.000005419 0.000012630 6 6 0.000008550 -0.000005093 -0.000001842 7 1 0.000004340 0.000003063 0.000009373 8 1 0.000002915 0.000005540 -0.000011110 9 1 0.000003352 0.000000128 -0.000004174 10 1 0.000001148 -0.000006524 -0.000001825 11 1 -0.000000710 0.000000718 -0.000001582 12 1 0.000002121 0.000001693 0.000004159 13 1 -0.000006134 0.000015696 -0.000006333 14 1 0.000000633 0.000003238 0.000009060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015696 RMS 0.000006788 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000010322 RMS 0.000004223 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00257 0.00706 0.01187 0.01705 0.01804 Eigenvalues --- 0.02548 0.02637 0.03804 0.04124 0.04525 Eigenvalues --- 0.05234 0.07532 0.08054 0.09378 0.10157 Eigenvalues --- 0.11041 0.11483 0.12465 0.12502 0.18103 Eigenvalues --- 0.18336 0.20184 0.25970 0.27278 0.28424 Eigenvalues --- 0.31773 0.31909 0.32925 0.33644 0.33923 Eigenvalues --- 0.35731 0.35765 0.35865 0.35911 0.56513 Eigenvalues --- 0.57607 Angle between quadratic step and forces= 59.95 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00026795 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85778 0.00000 0.00000 0.00001 0.00001 2.85779 R2 2.90952 0.00000 0.00000 0.00003 0.00003 2.90955 R3 2.07180 0.00001 0.00000 0.00003 0.00003 2.07183 R4 2.08561 -0.00001 0.00000 -0.00003 -0.00003 2.08557 R5 2.53852 0.00000 0.00000 -0.00001 -0.00001 2.53851 R6 2.05579 0.00000 0.00000 0.00002 0.00002 2.05581 R7 2.77261 0.00001 0.00000 0.00003 0.00003 2.77264 R8 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R9 2.53853 0.00000 0.00000 -0.00002 -0.00002 2.53851 R10 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R11 2.85776 0.00001 0.00000 0.00003 0.00003 2.85779 R12 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 R13 2.07182 0.00001 0.00000 0.00001 0.00001 2.07183 R14 2.08561 -0.00001 0.00000 -0.00003 -0.00003 2.08557 A1 1.95318 -0.00001 0.00000 -0.00002 -0.00002 1.95317 A2 1.93500 0.00000 0.00000 -0.00011 -0.00011 1.93489 A3 1.89241 0.00000 0.00000 0.00005 0.00005 1.89247 A4 1.91899 0.00000 0.00000 -0.00010 -0.00010 1.91889 A5 1.91155 0.00000 0.00000 0.00019 0.00019 1.91173 A6 1.84952 0.00000 0.00000 0.00000 0.00000 1.84951 A7 2.10137 0.00001 0.00000 0.00014 0.00014 2.10151 A8 2.07123 -0.00001 0.00000 -0.00012 -0.00012 2.07111 A9 2.10850 0.00000 0.00000 -0.00002 -0.00002 2.10848 A10 2.10689 0.00000 0.00000 -0.00001 -0.00001 2.10689 A11 2.10712 0.00000 0.00000 -0.00003 -0.00003 2.10709 A12 2.06899 0.00000 0.00000 0.00004 0.00004 2.06903 A13 2.10690 0.00000 0.00000 -0.00001 -0.00001 2.10689 A14 2.06904 0.00000 0.00000 -0.00001 -0.00001 2.06903 A15 2.10706 0.00000 0.00000 0.00003 0.00003 2.10709 A16 2.10151 0.00000 0.00000 0.00000 0.00000 2.10151 A17 2.10844 0.00000 0.00000 0.00004 0.00004 2.10848 A18 2.07113 0.00000 0.00000 -0.00002 -0.00002 2.07111 A19 1.95305 0.00001 0.00000 0.00011 0.00011 1.95316 A20 1.91880 0.00000 0.00000 0.00010 0.00010 1.91890 A21 1.91197 -0.00001 0.00000 -0.00023 -0.00023 1.91174 A22 1.93489 0.00000 0.00000 -0.00001 -0.00001 1.93489 A23 1.89252 0.00000 0.00000 -0.00005 -0.00005 1.89247 A24 1.84945 0.00000 0.00000 0.00006 0.00006 1.84951 D1 -0.52543 0.00000 0.00000 0.00055 0.00055 -0.52488 D2 2.68498 0.00000 0.00000 0.00056 0.00056 2.68555 D3 -2.67488 0.00000 0.00000 0.00077 0.00077 -2.67411 D4 0.53553 0.00000 0.00000 0.00078 0.00078 0.53631 D5 1.58484 0.00000 0.00000 0.00081 0.00081 1.58565 D6 -1.48794 0.00000 0.00000 0.00082 0.00082 -1.48712 D7 0.73682 0.00000 0.00000 -0.00033 -0.00033 0.73648 D8 2.89492 0.00000 0.00000 -0.00019 -0.00019 2.89474 D9 -1.36265 0.00000 0.00000 -0.00019 -0.00019 -1.36284 D10 2.89530 0.00000 0.00000 -0.00056 -0.00056 2.89474 D11 -1.22978 0.00000 0.00000 -0.00041 -0.00041 -1.23019 D12 0.79583 0.00000 0.00000 -0.00041 -0.00041 0.79542 D13 -1.36232 0.00000 0.00000 -0.00051 -0.00051 -1.36283 D14 0.79579 0.00000 0.00000 -0.00037 -0.00037 0.79542 D15 2.82140 0.00000 0.00000 -0.00037 -0.00037 2.82103 D16 0.03416 0.00000 0.00000 -0.00039 -0.00039 0.03377 D17 -3.08708 0.00000 0.00000 -0.00020 -0.00020 -3.08728 D18 3.10545 0.00000 0.00000 -0.00040 -0.00040 3.10505 D19 -0.01579 0.00000 0.00000 -0.00021 -0.00021 -0.01601 D20 0.24063 0.00000 0.00000 0.00002 0.00002 0.24065 D21 -2.92132 0.00000 0.00000 0.00027 0.00027 -2.92105 D22 -2.92087 0.00000 0.00000 -0.00017 -0.00017 -2.92104 D23 0.20036 0.00000 0.00000 0.00008 0.00008 0.20045 D24 0.03357 0.00000 0.00000 0.00018 0.00018 0.03375 D25 3.10465 0.00000 0.00000 0.00039 0.00039 3.10504 D26 -3.08722 0.00000 0.00000 -0.00008 -0.00008 -3.08730 D27 -0.01614 0.00000 0.00000 0.00013 0.00013 -0.01601 D28 -0.52482 0.00000 0.00000 -0.00004 -0.00004 -0.52486 D29 -2.67384 0.00000 0.00000 -0.00024 -0.00024 -2.67409 D30 1.58596 -0.00001 0.00000 -0.00029 -0.00029 1.58567 D31 2.68580 0.00000 0.00000 -0.00025 -0.00025 2.68555 D32 0.53677 0.00000 0.00000 -0.00045 -0.00045 0.53632 D33 -1.48661 -0.00001 0.00000 -0.00049 -0.00049 -1.48710 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001193 0.001800 YES RMS Displacement 0.000268 0.001200 YES Predicted change in Energy=-2.195739D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5123 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5397 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0963 -DE/DX = 0.0 ! ! R4 R(1,14) 1.1037 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3433 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0879 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4672 -DE/DX = 0.0 ! ! R8 R(3,12) 1.0878 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3433 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0878 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5123 -DE/DX = 0.0 ! ! R12 R(5,9) 1.0879 -DE/DX = 0.0 ! ! R13 R(6,10) 1.0964 -DE/DX = 0.0 ! ! R14 R(6,13) 1.1037 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.9092 -DE/DX = 0.0 ! ! A2 A(2,1,7) 110.8675 -DE/DX = 0.0 ! ! A3 A(2,1,14) 108.4274 -DE/DX = 0.0 ! ! A4 A(6,1,7) 109.9503 -DE/DX = 0.0 ! ! A5 A(6,1,14) 109.5236 -DE/DX = 0.0 ! ! A6 A(7,1,14) 105.9696 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.3996 -DE/DX = 0.0 ! ! A8 A(1,2,8) 118.6727 -DE/DX = 0.0 ! ! A9 A(3,2,8) 120.8082 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.7161 -DE/DX = 0.0 ! ! A11 A(2,3,12) 120.7293 -DE/DX = 0.0 ! ! A12 A(4,3,12) 118.5447 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.7166 -DE/DX = 0.0 ! ! A14 A(3,4,11) 118.5474 -DE/DX = 0.0 ! ! A15 A(5,4,11) 120.7256 -DE/DX = 0.0 ! ! A16 A(4,5,6) 120.4078 -DE/DX = 0.0 ! ! A17 A(4,5,9) 120.8049 -DE/DX = 0.0 ! ! A18 A(6,5,9) 118.667 -DE/DX = 0.0 ! ! A19 A(1,6,5) 111.9017 -DE/DX = 0.0 ! ! A20 A(1,6,10) 109.9389 -DE/DX = 0.0 ! ! A21 A(1,6,13) 109.5479 -DE/DX = 0.0 ! ! A22 A(5,6,10) 110.8613 -DE/DX = 0.0 ! ! A23 A(5,6,13) 108.4332 -DE/DX = 0.0 ! ! A24 A(10,6,13) 105.9656 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -30.1048 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 153.8381 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -153.2594 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 30.6835 -DE/DX = 0.0 ! ! D5 D(14,1,2,3) 90.8045 -DE/DX = 0.0 ! ! D6 D(14,1,2,8) -85.2526 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 42.2165 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) 165.8669 -DE/DX = 0.0 ! ! D9 D(2,1,6,13) -78.074 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) 165.8883 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) -70.4612 -DE/DX = 0.0 ! ! D12 D(7,1,6,13) 45.5979 -DE/DX = 0.0 ! ! D13 D(14,1,6,5) -78.0553 -DE/DX = 0.0 ! ! D14 D(14,1,6,10) 45.5952 -DE/DX = 0.0 ! ! D15 D(14,1,6,13) 161.6543 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 1.9572 -DE/DX = 0.0 ! ! D17 D(1,2,3,12) -176.8769 -DE/DX = 0.0 ! ! D18 D(8,2,3,4) 177.9293 -DE/DX = 0.0 ! ! D19 D(8,2,3,12) -0.9048 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) 13.7872 -DE/DX = 0.0 ! ! D21 D(2,3,4,11) -167.3791 -DE/DX = 0.0 ! ! D22 D(12,3,4,5) -167.3536 -DE/DX = 0.0 ! ! D23 D(12,3,4,11) 11.48 -DE/DX = 0.0 ! ! D24 D(3,4,5,6) 1.9235 -DE/DX = 0.0 ! ! D25 D(3,4,5,9) 177.8834 -DE/DX = 0.0 ! ! D26 D(11,4,5,6) -176.8846 -DE/DX = 0.0 ! ! D27 D(11,4,5,9) -0.9247 -DE/DX = 0.0 ! ! D28 D(4,5,6,1) -30.0698 -DE/DX = 0.0 ! ! D29 D(4,5,6,10) -153.1998 -DE/DX = 0.0 ! ! D30 D(4,5,6,13) 90.869 -DE/DX = 0.0 ! ! D31 D(9,5,6,1) 153.885 -DE/DX = 0.0 ! ! D32 D(9,5,6,10) 30.7549 -DE/DX = 0.0 ! ! D33 D(9,5,6,13) -85.1763 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-283|Freq|RB3LYP|6-31G(d)|C6H8|PK1615|09-Mar -2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G( d) Freq||Title Card Required||0,1|C,1.2095988146,0.7466837549,-0.18953 0583|C,-0.0995763712,1.4173483916,0.1615103197|C,-1.2458039715,0.71690 27676,0.1533400668|C,-1.2451492004,-0.7178442413,-0.1535415489|C,-0.09 83346848,-1.4173427277,-0.1613092128|C,1.2103658389,-0.7456044266,0.18 94211536|H,2.0513323037,1.2559391029,0.2943293079|H,-0.1020653461,2.48 77111424,0.3559252143|H,-0.1000063626,-2.4878471358,-0.3550009255|H,2. 0522926359,-1.2539535336,-0.2950864847|H,-2.195651333,-1.2066239176,-0 .3556810981|H,-2.1967700283,1.2047546474,0.3555510798|H,1.3765386974,- 0.8507381503,1.2754174938|H,1.3750450073,0.851497326,-1.275668783||Ver 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File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 09 11:33:19 2018.