Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8336. 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 17-Oct-2016 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\ml6614\Desktop\Year 3 Computing\Transition states\Exer cise 1\opt_TS_wiki_631g.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity integral=grid= ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=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=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=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; 1/5=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.99071 -0.2322 0. H -1.10568 -1.30249 -0.10868 H -1.30575 0.13834 0.97054 C -0.98729 2.58811 0.00023 H -1.30353 2.2179 0.97048 H -1.09977 3.65869 -0.10805 C -0.10934 0.47144 -0.79496 C -0.1078 1.88257 -0.79504 H 0.47612 -0.04656 -1.55409 H 0.47858 2.39915 -1.55442 C -2.82425 1.87074 -0.76411 H -2.65983 2.42259 -1.68172 H -3.35102 2.4277 0.00057 C -2.82567 0.48895 -0.76368 H -3.35375 -0.06642 0.00127 H -2.66233 -0.06378 -1.68098 Add virtual bond connecting atoms C11 and C4 Dist= 4.00D+00. Add virtual bond connecting atoms C14 and C1 Dist= 4.00D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0819 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0856 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3798 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.1143 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0856 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.0819 calculate D2E/DX2 analytically ! ! R7 R(4,8) 1.3798 calculate D2E/DX2 analytically ! ! R8 R(4,11) 2.115 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.4111 calculate D2E/DX2 analytically ! ! R10 R(7,9) 1.0897 calculate D2E/DX2 analytically ! ! R11 R(8,10) 1.0897 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.0833 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.0828 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.3818 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0828 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0833 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.3674 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.9621 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 102.0583 calculate D2E/DX2 analytically ! ! A4 A(3,1,7) 121.7618 calculate D2E/DX2 analytically ! ! A5 A(3,1,14) 87.4004 calculate D2E/DX2 analytically ! ! A6 A(7,1,14) 99.9235 calculate D2E/DX2 analytically ! ! A7 A(5,4,6) 113.3671 calculate D2E/DX2 analytically ! ! A8 A(5,4,8) 121.7665 calculate D2E/DX2 analytically ! ! A9 A(5,4,11) 87.3813 calculate D2E/DX2 analytically ! ! A10 A(6,4,8) 120.9699 calculate D2E/DX2 analytically ! ! A11 A(6,4,11) 102.073 calculate D2E/DX2 analytically ! ! A12 A(8,4,11) 99.8976 calculate D2E/DX2 analytically ! ! A13 A(1,7,8) 120.709 calculate D2E/DX2 analytically ! ! A14 A(1,7,9) 120.1425 calculate D2E/DX2 analytically ! ! A15 A(8,7,9) 118.3433 calculate D2E/DX2 analytically ! ! A16 A(4,8,7) 120.7056 calculate D2E/DX2 analytically ! ! A17 A(4,8,10) 120.1503 calculate D2E/DX2 analytically ! ! A18 A(7,8,10) 118.34 calculate D2E/DX2 analytically ! ! A19 A(4,11,12) 90.0862 calculate D2E/DX2 analytically ! ! A20 A(4,11,13) 89.5906 calculate D2E/DX2 analytically ! ! A21 A(4,11,14) 109.8743 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 114.2049 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 120.6526 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 120.9074 calculate D2E/DX2 analytically ! ! A25 A(1,14,11) 109.8951 calculate D2E/DX2 analytically ! ! A26 A(1,14,15) 89.6078 calculate D2E/DX2 analytically ! ! A27 A(1,14,16) 90.0551 calculate D2E/DX2 analytically ! ! A28 A(11,14,15) 120.9054 calculate D2E/DX2 analytically ! ! A29 A(11,14,16) 120.6493 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 114.2068 calculate D2E/DX2 analytically ! ! D1 D(2,1,7,8) 170.2591 calculate D2E/DX2 analytically ! ! D2 D(2,1,7,9) 0.7044 calculate D2E/DX2 analytically ! ! D3 D(3,1,7,8) -33.4727 calculate D2E/DX2 analytically ! ! D4 D(3,1,7,9) 156.9726 calculate D2E/DX2 analytically ! ! D5 D(14,1,7,8) 59.6319 calculate D2E/DX2 analytically ! ! D6 D(14,1,7,9) -109.9228 calculate D2E/DX2 analytically ! ! D7 D(2,1,14,11) -176.9153 calculate D2E/DX2 analytically ! ! D8 D(2,1,14,15) 60.1448 calculate D2E/DX2 analytically ! ! D9 D(2,1,14,16) -54.0622 calculate D2E/DX2 analytically ! ! D10 D(3,1,14,11) 69.738 calculate D2E/DX2 analytically ! ! D11 D(3,1,14,15) -53.2018 calculate D2E/DX2 analytically ! ! D12 D(3,1,14,16) -167.4089 calculate D2E/DX2 analytically ! ! D13 D(7,1,14,11) -52.0644 calculate D2E/DX2 analytically ! ! D14 D(7,1,14,15) -175.0043 calculate D2E/DX2 analytically ! ! D15 D(7,1,14,16) 70.7887 calculate D2E/DX2 analytically ! ! D16 D(5,4,8,7) 33.4085 calculate D2E/DX2 analytically ! ! D17 D(5,4,8,10) -157.0301 calculate D2E/DX2 analytically ! ! D18 D(6,4,8,7) -170.288 calculate D2E/DX2 analytically ! ! D19 D(6,4,8,10) -0.7266 calculate D2E/DX2 analytically ! ! D20 D(11,4,8,7) -59.6579 calculate D2E/DX2 analytically ! ! D21 D(11,4,8,10) 109.9035 calculate D2E/DX2 analytically ! ! D22 D(5,4,11,12) 167.4443 calculate D2E/DX2 analytically ! ! D23 D(5,4,11,13) 53.2394 calculate D2E/DX2 analytically ! ! D24 D(5,4,11,14) -69.6905 calculate D2E/DX2 analytically ! ! D25 D(6,4,11,12) 54.1014 calculate D2E/DX2 analytically ! ! D26 D(6,4,11,13) -60.1035 calculate D2E/DX2 analytically ! ! D27 D(6,4,11,14) 176.9666 calculate D2E/DX2 analytically ! ! D28 D(8,4,11,12) -70.7533 calculate D2E/DX2 analytically ! ! D29 D(8,4,11,13) 175.0418 calculate D2E/DX2 analytically ! ! D30 D(8,4,11,14) 52.1119 calculate D2E/DX2 analytically ! ! D31 D(1,7,8,4) 0.0248 calculate D2E/DX2 analytically ! ! D32 D(1,7,8,10) -169.7216 calculate D2E/DX2 analytically ! ! D33 D(9,7,8,4) 169.7636 calculate D2E/DX2 analytically ! ! D34 D(9,7,8,10) 0.0171 calculate D2E/DX2 analytically ! ! D35 D(4,11,14,1) -0.0238 calculate D2E/DX2 analytically ! ! D36 D(4,11,14,15) 101.9904 calculate D2E/DX2 analytically ! ! D37 D(4,11,14,16) -102.4767 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,1) 102.4557 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,15) -155.5301 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,16) 0.0028 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,1) -102.0029 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,15) 0.0114 calculate D2E/DX2 analytically ! ! D43 D(13,11,14,16) 155.5442 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 99 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.990712 -0.232198 0.000000 2 1 0 -1.105678 -1.302486 -0.108682 3 1 0 -1.305746 0.138337 0.970541 4 6 0 -0.987286 2.588108 0.000227 5 1 0 -1.303530 2.217899 0.970477 6 1 0 -1.099772 3.658686 -0.108051 7 6 0 -0.109337 0.471443 -0.794963 8 6 0 -0.107799 1.882566 -0.795037 9 1 0 0.476123 -0.046555 -1.554090 10 1 0 0.478579 2.399151 -1.554416 11 6 0 -2.824248 1.870744 -0.764114 12 1 0 -2.659825 2.422595 -1.681720 13 1 0 -3.351018 2.427702 0.000567 14 6 0 -2.825669 0.488949 -0.763679 15 1 0 -3.353752 -0.066418 0.001273 16 1 0 -2.662327 -0.063778 -1.680984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081917 0.000000 3 H 1.085584 1.811276 0.000000 4 C 2.820308 3.893918 2.654111 0.000000 5 H 2.653800 3.687389 2.079563 1.085564 0.000000 6 H 3.893912 4.961176 3.687634 1.081903 1.811245 7 C 1.379818 2.147208 2.158555 2.425571 2.755537 8 C 2.425664 3.407551 2.755844 1.379758 2.158532 9 H 2.145056 2.483679 3.095643 3.391005 3.829929 10 H 3.391021 4.278099 3.830209 2.145083 3.095779 11 C 2.892765 3.667760 2.883767 2.115008 2.332789 12 H 3.558377 4.331980 3.753112 2.377757 2.985898 13 H 3.556137 4.355203 3.219500 2.369168 2.275291 14 C 2.114314 2.568390 2.332512 2.893039 2.883309 15 H 2.368848 2.567838 2.275024 3.556216 3.218831 16 H 2.376630 2.535683 2.985255 3.558754 3.752682 6 7 8 9 10 6 H 0.000000 7 C 3.407540 0.000000 8 C 2.147222 1.411124 0.000000 9 H 4.278234 1.089660 2.153749 0.000000 10 H 2.483866 2.153711 1.089659 2.445707 0.000000 11 C 2.569236 3.054462 2.716651 3.897762 3.436926 12 H 2.537345 3.331414 2.755118 3.993390 3.141072 13 H 2.568118 3.868890 3.383582 4.815175 4.133352 14 C 3.668215 2.716569 3.054500 3.437055 3.897716 15 H 4.355316 3.383713 3.868961 4.133702 4.815180 16 H 4.332717 2.754860 3.331482 3.141061 3.993411 11 12 13 14 15 11 C 0.000000 12 H 1.083317 0.000000 13 H 1.082786 1.818753 0.000000 14 C 1.381796 2.146926 2.149146 0.000000 15 H 2.149137 3.083697 2.494122 1.082800 0.000000 16 H 2.146915 2.486374 3.083729 1.083345 1.818808 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -0.377924 1.410520 0.509793 2 1 0 -0.262957 2.480808 0.401111 3 1 0 -0.062890 1.039985 1.480334 4 6 0 -0.381350 -1.409786 0.510020 5 1 0 -0.065106 -1.039577 1.480270 6 1 0 -0.268864 -2.480364 0.401742 7 6 0 -1.259299 0.706879 -0.285170 8 6 0 -1.260837 -0.704244 -0.285244 9 1 0 -1.844759 1.224877 -1.044297 10 1 0 -1.847215 -1.220829 -1.044623 11 6 0 1.455612 -0.692422 -0.254321 12 1 0 1.291189 -1.244273 -1.171927 13 1 0 1.982382 -1.249381 0.510360 14 6 0 1.457033 0.689373 -0.253886 15 1 0 1.985116 1.244739 0.511066 16 1 0 1.293691 1.242100 -1.171191 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3990941 3.8666976 2.4560690 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -0.714172182036 2.665496354756 0.963369277705 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -0.714172182036 2.665496354756 0.963369277705 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -0.714172182036 2.665496354756 0.963369277705 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -0.714172182036 2.665496354756 0.963369277705 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 -0.496917538422 4.688047516283 0.757990062131 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 6 S 1 bf 17 - 17 -0.496917538422 4.688047516283 0.757990062131 0.1612777588D+00 0.1000000000D+01 Atom H3 Shell 7 S 3 bf 18 - 18 -0.118844334167 1.965286567601 2.797425968442 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 8 S 1 bf 19 - 19 -0.118844334167 1.965286567601 2.797425968442 0.1612777588D+00 0.1000000000D+01 Atom C4 Shell 9 S 6 bf 20 - 20 -0.720647408870 -2.664109594933 0.963798245537 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 10 SP 3 bf 21 - 24 -0.720647408870 -2.664109594933 0.963798245537 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 11 SP 1 bf 25 - 28 -0.720647408870 -2.664109594933 0.963798245537 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 12 D 1 bf 29 - 34 -0.720647408870 -2.664109594933 0.963798245537 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 13 S 3 bf 35 - 35 -0.123032723141 -1.964516087950 2.797305025970 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 14 S 1 bf 36 - 36 -0.123032723141 -1.964516087950 2.797305025970 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 15 S 3 bf 37 - 37 -0.508080064212 -4.687208859711 0.759182479321 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 16 S 1 bf 38 - 38 -0.508080064212 -4.687208859711 0.759182479321 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 17 S 6 bf 39 - 39 -2.379729808162 1.335807889241 -0.538893078072 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 18 SP 3 bf 40 - 43 -2.379729808162 1.335807889241 -0.538893078072 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 19 SP 1 bf 44 - 47 -2.379729808162 1.335807889241 -0.538893078072 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 20 D 1 bf 48 - 53 -2.379729808162 1.335807889241 -0.538893078072 0.8000000000D+00 0.1000000000D+01 Atom C8 Shell 21 S 6 bf 54 - 54 -2.382636719858 -1.330828120016 -0.539032917806 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 C8 Shell 22 SP 3 bf 55 - 58 -2.382636719858 -1.330828120016 -0.539032917806 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 C8 Shell 23 SP 1 bf 59 - 62 -2.382636719858 -1.330828120016 -0.539032917806 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C8 Shell 24 D 1 bf 63 - 68 -2.382636719858 -1.330828120016 -0.539032917806 0.8000000000D+00 0.1000000000D+01 Atom H9 Shell 25 S 3 bf 69 - 69 -3.486088681643 2.314682459422 -1.973435208151 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 26 S 1 bf 70 - 70 -3.486088681643 2.314682459422 -1.973435208151 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 27 S 3 bf 71 - 71 -3.490730737972 -2.307032081240 -1.974051258870 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 28 S 1 bf 72 - 72 -3.490730737972 -2.307032081240 -1.974051258870 0.1612777588D+00 0.1000000000D+01 Atom C11 Shell 29 S 6 bf 73 - 73 2.750707948390 -1.308488765027 -0.480596916599 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 C11 Shell 30 SP 3 bf 74 - 77 2.750707948390 -1.308488765027 -0.480596916599 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 C11 Shell 31 SP 1 bf 78 - 81 2.750707948390 -1.308488765027 -0.480596916599 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 32 D 1 bf 82 - 87 2.750707948390 -1.308488765027 -0.480596916599 0.8000000000D+00 0.1000000000D+01 Atom H12 Shell 33 S 3 bf 88 - 88 2.439993307860 -2.351335961423 -2.214620954491 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 34 S 1 bf 89 - 89 2.439993307860 -2.351335961423 -2.214620954491 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 35 S 3 bf 90 - 90 3.746158780971 -2.360987044013 0.964440752423 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 36 S 1 bf 91 - 91 3.746158780971 -2.360987044013 0.964440752423 0.1612777588D+00 0.1000000000D+01 Atom C14 Shell 37 S 6 bf 92 - 92 2.753393751469 1.302725356247 -0.479774885731 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 C14 Shell 38 SP 3 bf 93 - 96 2.753393751469 1.302725356247 -0.479774885731 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 C14 Shell 39 SP 1 bf 97 - 100 2.753393751469 1.302725356247 -0.479774885731 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 40 D 1 bf 101 - 106 2.753393751469 1.302725356247 -0.479774885731 0.8000000000D+00 0.1000000000D+01 Atom H15 Shell 41 S 3 bf 107 - 107 3.751326198762 2.352216697546 0.965774899072 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 42 S 1 bf 108 - 108 3.751326198762 2.352216697546 0.965774899072 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 43 S 3 bf 109 - 109 2.444722306372 2.347228071869 -2.213230116057 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 44 S 1 bf 110 - 110 2.444722306372 2.347228071869 -2.213230116057 0.1612777588D+00 0.1000000000D+01 There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.2777721518 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 110 RedAO= T EigKep= 2.06D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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=19629291. 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) = -234.541351143 A.U. after 13 cycles NFock= 13 Conv=0.41D-08 -V/T= 2.0096 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19575888. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.13D-01 1.57D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 4.06D-03 1.77D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 2.80D-05 7.83D-04. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 4.58D-08 4.13D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 4.01D-11 8.35D-07. 26 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 2.75D-14 2.92D-08. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 251 with 51 vectors. 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) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18539 -10.18538 -10.17960 -10.17900 -10.17127 Alpha occ. eigenvalues -- -10.17077 -0.80665 -0.73959 -0.71514 -0.61641 Alpha occ. eigenvalues -- -0.57972 -0.51442 -0.48707 -0.46372 -0.41960 Alpha occ. eigenvalues -- -0.40553 -0.39955 -0.36719 -0.35179 -0.33849 Alpha occ. eigenvalues -- -0.33438 -0.22602 -0.21053 Alpha virt. eigenvalues -- 0.00469 0.02598 0.09395 0.11074 0.13666 Alpha virt. eigenvalues -- 0.14145 0.14605 0.15632 0.17528 0.20466 Alpha virt. eigenvalues -- 0.20494 0.23900 0.25124 0.29660 0.32934 Alpha virt. eigenvalues -- 0.36606 0.43174 0.47495 0.50740 0.51824 Alpha virt. eigenvalues -- 0.56254 0.56579 0.57787 0.61185 0.63290 Alpha virt. eigenvalues -- 0.64115 0.65181 0.68952 0.69690 0.75894 Alpha virt. eigenvalues -- 0.76315 0.82452 0.85017 0.86556 0.86620 Alpha virt. eigenvalues -- 0.87180 0.88495 0.89809 0.93932 0.96300 Alpha virt. eigenvalues -- 0.97066 0.99162 1.02615 1.07160 1.10234 Alpha virt. eigenvalues -- 1.13226 1.18750 1.26084 1.27667 1.40299 Alpha virt. eigenvalues -- 1.45827 1.50178 1.56750 1.63716 1.64409 Alpha virt. eigenvalues -- 1.72911 1.76964 1.80386 1.93427 1.94229 Alpha virt. eigenvalues -- 1.97419 1.97570 2.02708 2.05891 2.07453 Alpha virt. eigenvalues -- 2.09478 2.15021 2.20918 2.21863 2.23712 Alpha virt. eigenvalues -- 2.28194 2.29103 2.45364 2.54457 2.57883 Alpha virt. eigenvalues -- 2.61870 2.61963 2.70350 2.71675 2.87641 Alpha virt. eigenvalues -- 3.05724 4.14067 4.23924 4.28200 4.31153 Alpha virt. eigenvalues -- 4.44569 4.54434 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18539 -10.18538 -10.17960 -10.17900 -10.17127 1 1 C 1S 0.82025 0.55928 -0.00066 0.00068 -0.01521 2 2S 0.04174 0.02785 -0.00043 0.00068 -0.00101 3 2PX 0.00029 0.00008 0.00002 -0.00010 0.00022 4 2PY -0.00028 0.00003 0.00004 -0.00002 0.00011 5 2PZ -0.00007 -0.00009 0.00000 0.00004 0.00014 6 3S -0.01760 -0.00808 0.00187 -0.00317 0.00272 7 3PX -0.00051 -0.00017 0.00086 -0.00100 -0.00102 8 3PY 0.00278 -0.00019 -0.00055 0.00085 -0.00070 9 3PZ 0.00106 0.00055 -0.00031 0.00054 -0.00061 10 4XX -0.00746 -0.00531 0.00002 -0.00004 -0.00001 11 4YY -0.00723 -0.00513 -0.00011 0.00014 0.00010 12 4ZZ -0.00731 -0.00518 -0.00011 0.00014 0.00005 13 4XY 0.00019 0.00011 -0.00009 0.00013 -0.00002 14 4XZ 0.00017 0.00017 -0.00004 0.00006 -0.00007 15 4YZ -0.00006 0.00000 0.00005 -0.00007 -0.00005 16 2 H 1S -0.00012 -0.00010 -0.00006 0.00008 -0.00003 17 2S 0.00166 0.00171 -0.00005 0.00022 0.00010 18 3 H 1S 0.00021 -0.00013 -0.00015 0.00018 -0.00006 19 2S 0.00296 0.00108 -0.00016 0.00021 -0.00001 20 4 C 1S -0.55949 0.82011 -0.00066 -0.00068 -0.01576 21 2S -0.02870 0.04117 -0.00043 -0.00068 -0.00104 22 2PX -0.00024 0.00018 0.00002 0.00010 0.00023 23 2PY -0.00027 0.00007 -0.00004 -0.00002 -0.00012 24 2PZ 0.00003 -0.00011 0.00000 -0.00003 0.00014 25 3S 0.01344 -0.01394 0.00186 0.00318 0.00288 26 3PX 0.00042 -0.00035 0.00086 0.00101 -0.00105 27 3PY 0.00266 -0.00084 0.00055 0.00085 0.00075 28 3PZ -0.00079 0.00089 -0.00031 -0.00054 -0.00062 29 4XX 0.00501 -0.00767 0.00002 0.00004 -0.00001 30 4YY 0.00486 -0.00742 -0.00011 -0.00014 0.00010 31 4ZZ 0.00491 -0.00749 -0.00011 -0.00014 0.00005 32 4XY 0.00013 -0.00017 0.00008 0.00013 0.00002 33 4XZ -0.00009 0.00022 -0.00004 -0.00006 -0.00008 34 4YZ -0.00005 0.00002 -0.00005 -0.00007 0.00006 35 5 H 1S -0.00024 -0.00004 -0.00015 -0.00018 -0.00006 36 2S -0.00236 0.00209 -0.00015 -0.00021 -0.00001 37 6 H 1S 0.00008 -0.00014 -0.00006 -0.00008 -0.00003 38 2S -0.00092 0.00219 -0.00005 -0.00022 0.00010 39 7 C 1S 0.01739 0.01221 -0.00054 0.00026 0.68958 40 2S 0.00056 0.00029 -0.00018 0.00019 0.03415 41 2PX -0.00010 -0.00012 -0.00010 0.00005 0.00022 42 2PY -0.00018 -0.00009 0.00001 0.00002 0.00023 43 2PZ -0.00018 -0.00017 0.00001 0.00003 0.00001 44 3S 0.00587 0.00196 0.00020 -0.00009 -0.00734 45 3PX 0.00247 0.00052 0.00002 0.00021 -0.00074 46 3PY 0.00095 0.00055 0.00002 0.00025 -0.00085 47 3PZ 0.00218 0.00043 -0.00012 0.00017 -0.00037 48 4XX -0.00028 -0.00022 -0.00004 0.00002 -0.00661 49 4YY -0.00039 -0.00017 -0.00007 0.00008 -0.00666 50 4ZZ -0.00031 -0.00024 -0.00013 0.00008 -0.00656 51 4XY -0.00007 -0.00008 0.00000 0.00002 0.00003 52 4XZ -0.00009 -0.00002 -0.00002 0.00000 0.00012 53 4YZ -0.00012 -0.00008 0.00006 -0.00005 0.00000 54 8 C 1S -0.01176 0.01775 -0.00054 -0.00026 0.71367 55 2S -0.00042 0.00048 -0.00018 -0.00019 0.03537 56 2PX 0.00005 -0.00015 -0.00010 -0.00005 0.00023 57 2PY -0.00014 0.00015 -0.00001 0.00002 -0.00022 58 2PZ 0.00011 -0.00022 0.00001 -0.00003 0.00001 59 3S -0.00475 0.00396 0.00020 0.00009 -0.00791 60 3PX -0.00210 0.00138 0.00002 -0.00021 -0.00082 61 3PY 0.00069 -0.00086 -0.00002 0.00025 0.00075 62 3PZ -0.00187 0.00120 -0.00012 -0.00017 -0.00043 63 4XX 0.00018 -0.00030 -0.00004 -0.00002 -0.00683 64 4YY 0.00030 -0.00030 -0.00007 -0.00008 -0.00687 65 4ZZ 0.00020 -0.00033 -0.00013 -0.00008 -0.00678 66 4XY -0.00004 0.00010 0.00000 0.00002 -0.00004 67 4XZ 0.00008 -0.00006 -0.00002 0.00000 0.00013 68 4YZ -0.00008 0.00011 -0.00006 -0.00005 -0.00001 69 9 H 1S -0.00004 -0.00009 0.00003 0.00000 -0.00029 70 2S 0.00038 0.00013 -0.00017 0.00012 0.00138 71 10 H 1S 0.00001 -0.00010 0.00003 0.00000 -0.00030 72 2S -0.00030 0.00026 -0.00017 -0.00012 0.00140 73 11 C 1S -0.00031 0.00057 0.70104 0.70323 0.00044 74 2S 0.00064 -0.00052 0.03484 0.03578 -0.00014 75 2PX 0.00002 -0.00005 -0.00022 -0.00024 0.00017 76 2PY -0.00008 0.00001 -0.00024 0.00030 -0.00005 77 2PZ -0.00001 0.00001 0.00010 0.00012 0.00005 78 3S -0.00378 0.00276 -0.00833 -0.01678 0.00030 79 3PX 0.00180 -0.00104 0.00064 0.00144 -0.00053 80 3PY 0.00024 -0.00068 0.00119 -0.00224 0.00015 81 3PZ -0.00081 0.00051 -0.00022 -0.00055 -0.00030 82 4XX -0.00004 0.00002 -0.00670 -0.00648 -0.00005 83 4YY 0.00019 -0.00014 -0.00654 -0.00584 -0.00008 84 4ZZ 0.00010 -0.00016 -0.00649 -0.00626 -0.00014 85 4XY -0.00001 0.00009 -0.00010 0.00001 0.00002 86 4XZ 0.00008 -0.00009 0.00012 0.00012 0.00002 87 4YZ 0.00000 -0.00003 0.00003 -0.00001 0.00005 88 12 H 1S 0.00025 -0.00018 -0.00012 0.00012 -0.00015 89 2S 0.00012 -0.00017 0.00192 0.00189 -0.00001 90 13 H 1S 0.00022 -0.00013 -0.00016 0.00009 0.00003 91 2S 0.00035 -0.00046 0.00192 0.00189 0.00036 92 14 C 1S 0.00050 0.00042 0.70291 -0.70136 0.00043 93 2S -0.00079 -0.00025 0.03494 -0.03569 -0.00014 94 2PX -0.00004 -0.00004 -0.00022 0.00024 0.00017 95 2PY -0.00008 0.00002 0.00024 0.00030 0.00005 96 2PZ 0.00001 0.00000 0.00010 -0.00012 0.00005 97 3S 0.00453 0.00119 -0.00838 0.01676 0.00026 98 3PX -0.00206 -0.00031 0.00065 -0.00145 -0.00050 99 3PY 0.00047 0.00054 -0.00119 -0.00224 -0.00013 100 3PZ 0.00094 0.00017 -0.00023 0.00055 -0.00027 101 4XX 0.00004 0.00001 -0.00671 0.00646 -0.00005 102 4YY -0.00023 -0.00006 -0.00655 0.00582 -0.00008 103 4ZZ -0.00015 -0.00011 -0.00650 0.00625 -0.00014 104 4XY -0.00005 -0.00008 0.00010 0.00001 -0.00002 105 4XZ -0.00011 -0.00005 0.00012 -0.00012 0.00002 106 4YZ 0.00001 0.00003 -0.00003 -0.00001 -0.00005 107 15 H 1S -0.00025 -0.00005 -0.00016 -0.00009 0.00003 108 2S -0.00050 -0.00030 0.00192 -0.00188 0.00033 109 16 H 1S -0.00030 -0.00007 -0.00012 -0.00012 -0.00014 110 2S -0.00017 -0.00012 0.00193 -0.00188 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -10.17077 -0.80665 -0.73959 -0.71514 -0.61641 1 1 C 1S -0.01531 -0.09025 0.02096 -0.12971 -0.10333 2 2S -0.00087 0.16849 -0.04203 0.25023 0.20427 3 2PX 0.00013 -0.03133 0.04632 -0.03614 0.03157 4 2PY 0.00009 -0.04305 0.01501 -0.00661 0.04735 5 2PZ 0.00008 -0.03070 0.01533 -0.02923 0.06178 6 3S 0.00449 0.13929 -0.03008 0.22984 0.19613 7 3PX -0.00114 0.00074 0.01127 0.00086 0.01664 8 3PY -0.00157 -0.01486 0.00371 -0.00127 0.01529 9 3PZ -0.00054 -0.00334 0.00075 0.00039 0.01979 10 4XX -0.00007 -0.00370 0.00210 -0.00590 -0.00883 11 4YY 0.00000 0.00109 -0.00072 0.00019 0.00278 12 4ZZ 0.00003 -0.00133 -0.00006 -0.00092 -0.00082 13 4XY -0.00003 0.00380 -0.00422 0.00371 -0.00150 14 4XZ -0.00017 0.00594 -0.00395 0.00748 0.00251 15 4YZ -0.00009 0.00191 -0.00118 -0.00078 -0.00721 16 2 H 1S 0.00000 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0.01844 -0.15978 0.05189 0.00244 59 3S 0.39108 1.66388 0.32821 2.19701 0.64665 60 3PX 0.06525 0.66301 -0.62685 0.72405 0.03133 61 3PY 0.27718 0.47284 1.55581 0.44894 -0.02176 62 3PZ 0.07020 0.47115 -0.51921 0.79262 0.01197 63 4XX -0.05488 0.08458 -0.39234 -0.23461 -0.98716 64 4YY 0.01095 -0.02534 0.77666 0.46868 -0.89393 65 4ZZ 0.09577 -0.02222 -0.33886 -0.36897 -0.97055 66 4XY 0.10555 0.03148 0.31879 -0.60207 -0.00294 67 4XZ 0.13724 0.14343 -0.43284 0.05966 -0.00623 68 4YZ -0.08068 0.00589 0.32113 -0.53279 -0.00051 69 9 H 1S 0.06000 0.04409 -0.02252 -0.32433 0.10448 70 2S -0.07109 -0.20910 -0.01629 -0.08439 -0.19124 71 10 H 1S -0.06000 -0.04430 0.02262 0.32436 0.10445 72 2S 0.07096 0.20913 0.01629 0.08447 -0.19107 73 11 C 1S -0.03894 0.04607 -0.00670 -0.00401 -0.19339 74 2S 0.28375 -0.18769 -0.13450 -0.01014 1.26008 75 2PX -0.03171 -0.03785 0.01526 -0.03223 0.00019 76 2PY 0.41335 -0.44110 0.01283 0.01261 0.06487 77 2PZ -0.04007 -0.05847 -0.02811 -0.02214 -0.01271 78 3S 0.85678 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0.28663 0.01273 27 3PY 0.01160 0.07251 -0.27695 0.24469 -0.56453 28 3PZ 0.01002 -0.11427 0.02324 -0.13165 0.08888 29 4XX -0.03038 -1.29126 0.93478 -0.35606 1.00015 30 4YY 0.04330 -1.30727 0.95825 -0.43346 0.93771 31 4ZZ 0.02659 -1.30675 0.93476 -0.42614 0.95317 32 4XY 0.02014 0.09794 -0.00556 0.05203 -0.10895 33 4XZ -0.04286 -0.10682 -0.05867 -0.01286 0.15100 34 4YZ 0.05890 0.05330 0.03731 -0.02289 -0.08215 35 5 H 1S -0.00096 0.06919 -0.01038 -0.02956 0.03346 36 2S 0.01526 -0.32016 0.38430 -0.20533 0.44896 37 6 H 1S -0.00519 0.08630 -0.07337 0.00346 -0.05112 38 2S 0.03465 -0.37898 0.16379 -0.13623 0.15528 39 7 C 1S 0.21352 0.09999 -0.21977 0.07143 0.26760 40 2S -1.23238 -0.53883 1.28164 -0.29124 -1.44178 41 2PX 0.06672 0.12859 -0.00430 0.00259 0.13579 42 2PY 0.05405 0.11498 0.18273 -0.05958 -0.07954 43 2PZ 0.02347 0.12425 0.02312 -0.00768 0.12182 44 3S -0.73119 -0.80102 0.83537 -0.29908 -2.81464 45 3PX -0.09384 -0.15594 -0.03331 0.02508 -0.57362 46 3PY -0.03699 -0.12500 -0.30745 0.20277 0.36871 47 3PZ -0.02634 -0.11365 -0.06147 0.02011 -0.46740 48 4XX 0.80631 0.45998 -0.80017 0.20284 1.04670 49 4YY 0.74758 0.38137 -1.00293 0.29605 1.33170 50 4ZZ 0.85088 0.45267 -0.79618 0.23769 1.05845 51 4XY 0.01939 0.10168 0.00519 -0.00175 0.14600 52 4XZ 0.03111 0.08971 0.05036 -0.03459 0.11841 53 4YZ -0.00058 0.10023 0.03227 -0.03874 0.13132 54 8 C 1S 0.21361 0.09990 0.21982 -0.07157 -0.26761 55 2S -1.23283 -0.53827 -1.28197 0.29188 1.44173 56 2PX 0.06656 0.12835 0.00476 -0.00280 -0.13593 57 2PY -0.05410 -0.11538 0.18265 -0.05956 -0.07925 58 2PZ 0.02343 0.12437 -0.02308 0.00766 -0.12192 59 3S -0.73174 -0.80081 -0.83578 0.29983 2.81479 60 3PX -0.09361 -0.15568 0.03256 -0.02438 0.57438 61 3PY 0.03661 0.12561 -0.30738 0.20286 0.36746 62 3PZ -0.02633 -0.11385 0.06152 -0.02003 0.46766 63 4XX 0.80653 0.45918 0.80046 -0.20338 -1.04613 64 4YY 0.74798 0.38136 1.00311 -0.29650 -1.33226 65 4ZZ 0.85121 0.45244 0.79639 -0.23822 -1.05850 66 4XY -0.01948 -0.10182 0.00562 -0.00195 0.14524 67 4XZ 0.03103 0.08957 -0.05025 0.03449 -0.11810 68 4YZ 0.00052 -0.10051 0.03237 -0.03882 0.13158 69 9 H 1S -0.09596 -0.00735 0.07228 -0.02825 -0.07227 70 2S 0.18643 0.07176 -0.14538 0.04189 0.10275 71 10 H 1S -0.09599 -0.00735 -0.07225 0.02830 0.07228 72 2S 0.18647 0.07171 0.14548 -0.04199 -0.10270 73 11 C 1S -0.28672 0.07258 0.09986 0.35925 0.01277 74 2S 1.60489 -0.29314 -0.81039 -1.63090 -0.19510 75 2PX 0.05010 0.02127 -0.00816 -0.04847 -0.04111 76 2PY 0.06922 -0.01453 0.09469 0.24591 0.01717 77 2PZ -0.00161 0.00031 0.01896 0.01011 -0.01063 78 3S 1.16145 -0.55088 -0.14003 -3.17266 0.16480 79 3PX -0.16015 0.09785 -0.31954 0.47054 -0.04964 80 3PY -0.14959 0.14215 -0.03244 -0.25512 -0.17908 81 3PZ -0.01614 -0.07695 -0.02805 -0.09814 0.31817 82 4XX -1.03979 0.21320 0.46591 1.20176 0.11007 83 4YY -1.00063 0.22445 0.54889 1.65317 0.08686 84 4ZZ -1.10456 0.24803 0.43563 1.24232 0.09203 85 4XY 0.02357 -0.02365 -0.00019 0.01965 0.02614 86 4XZ -0.01368 0.02580 -0.00607 0.02016 -0.02863 87 4YZ 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0.00004 90 13 H 1S 0.02582 -0.00021 -0.00073 0.00101 0.00107 91 2S 0.02312 0.00055 -0.00102 0.00083 0.00020 92 14 C 1S 0.00000 0.00000 -0.00028 0.00000 0.00000 93 2S 0.00000 -0.00046 0.00328 -0.00059 0.00000 94 2PX 0.00000 0.00000 0.00000 0.00000 0.00216 95 2PY 0.00000 -0.00110 0.00164 -0.00133 0.00000 96 2PZ 0.00492 0.00000 0.00000 0.00000 0.00000 97 3S 0.00000 -0.00115 0.00336 -0.00154 0.00000 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00139 99 3PY 0.00000 -0.00090 0.00039 -0.00153 0.00000 100 3PZ 0.00592 0.00000 0.00000 0.00000 0.00000 101 4XX 0.00000 0.00002 -0.00006 0.00001 0.00000 102 4YY 0.00000 -0.00006 0.00002 -0.00001 0.00000 103 4ZZ 0.00000 0.00001 -0.00001 0.00002 0.00000 104 4XY 0.00000 0.00000 0.00000 0.00000 -0.00009 105 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 4YZ 0.00105 0.00000 0.00000 0.00000 0.00000 107 15 H 1S -0.00060 0.00000 0.00003 0.00000 0.00003 108 2S -0.00311 0.00012 -0.00002 0.00019 0.00014 109 16 H 1S -0.00100 0.00000 0.00004 0.00000 0.00000 110 2S 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0.00006 107 15 H 1S 0.00000 0.00006 0.00000 0.00036 -0.00001 108 2S -0.00001 0.00027 0.00036 0.00393 -0.00111 109 16 H 1S 0.00000 0.00009 -0.00002 -0.00116 0.00000 110 2S 0.00000 0.00039 -0.00116 -0.00571 0.00036 91 92 93 94 95 91 2S 0.14266 92 14 C 1S 0.00021 2.05375 93 2S -0.00335 -0.01317 0.31577 94 2PX 0.00005 0.00000 0.00000 0.34492 95 2PY -0.00577 0.00000 0.00000 0.00000 0.40841 96 2PZ -0.00189 0.00000 0.00000 0.00000 0.00000 97 3S -0.00985 -0.03314 0.22724 0.00000 0.00000 98 3PX 0.00030 0.00000 0.00000 0.12606 0.00000 99 3PY -0.00732 0.00000 0.00000 0.00000 0.08346 100 3PZ -0.00311 0.00000 0.00000 0.00000 0.00000 101 4XX 0.00012 -0.00098 -0.00930 0.00000 0.00000 102 4YY -0.00002 -0.00138 -0.00048 0.00000 0.00000 103 4ZZ 0.00019 -0.00150 0.00076 0.00000 0.00000 104 4XY 0.00014 0.00000 0.00000 0.00000 0.00000 105 4XZ -0.00001 0.00000 0.00000 0.00000 0.00000 106 4YZ 0.00027 0.00000 0.00000 0.00000 0.00000 107 15 H 1S -0.00111 -0.00201 0.03176 0.02386 0.02478 108 2S -0.00572 -0.00106 0.01531 0.01694 0.01377 109 16 H 1S 0.00036 -0.00202 0.03249 0.00235 0.02461 110 2S 0.00393 -0.00116 0.01687 0.00109 0.01355 96 97 98 99 100 96 2PZ 0.40085 97 3S 0.00000 0.27945 98 3PX 0.00000 0.00000 0.14974 99 3PY 0.00000 0.00000 0.00000 0.06007 100 3PZ 0.10070 0.00000 0.00000 0.00000 0.08593 101 4XX 0.00000 -0.00665 0.00000 0.00000 0.00000 102 4YY 0.00000 -0.00054 0.00000 0.00000 0.00000 103 4ZZ 0.00000 0.00208 0.00000 0.00000 0.00000 104 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 105 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 15 H 1S 0.04958 0.04175 0.01409 0.01262 0.02584 108 2S 0.03026 0.02059 0.01796 0.00932 0.02314 109 16 H 1S 0.07131 0.04237 0.00077 0.01507 0.04034 110 2S 0.04430 0.02191 -0.00005 0.01163 0.04109 101 102 103 104 105 101 4XX 0.00100 102 4YY -0.00001 0.00063 103 4ZZ 0.00003 -0.00010 0.00096 104 4XY 0.00000 0.00000 0.00000 0.00082 105 4XZ 0.00000 0.00000 0.00000 0.00000 0.00053 106 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 15 H 1S -0.00020 -0.00073 0.00101 0.00106 0.00186 108 2S 0.00056 -0.00103 0.00083 0.00020 0.00031 109 16 H 1S -0.00087 -0.00071 0.00337 0.00009 0.00016 110 2S -0.00122 -0.00101 0.00295 0.00003 0.00000 106 107 108 109 110 106 4YZ 0.00153 107 15 H 1S 0.00233 0.21401 108 2S 0.00055 0.10807 0.14266 109 16 H 1S 0.00326 -0.00053 -0.00845 0.21360 110 2S 0.00069 -0.00806 -0.02440 0.10441 0.13252 Gross orbital populations: 1 1 1 C 1S 1.99227 2 2S 0.69867 3 2PX 0.61137 4 2PY 0.72879 5 2PZ 0.70262 6 3S 0.62750 7 3PX 0.36322 8 3PY 0.29474 9 3PZ 0.31560 10 4XX -0.01459 11 4YY 0.01046 12 4ZZ 0.00322 13 4XY 0.00421 14 4XZ 0.00507 15 4YZ 0.00510 16 2 H 1S 0.53253 17 2S 0.32459 18 3 H 1S 0.53061 19 2S 0.31032 20 4 C 1S 1.99227 21 2S 0.69869 22 2PX 0.61112 23 2PY 0.72907 24 2PZ 0.70259 25 3S 0.62746 26 3PX 0.36340 27 3PY 0.29461 28 3PZ 0.31555 29 4XX -0.01462 30 4YY 0.01050 31 4ZZ 0.00321 32 4XY 0.00420 33 4XZ 0.00507 34 4YZ 0.00510 35 5 H 1S 0.53062 36 2S 0.31033 37 6 H 1S 0.53253 38 2S 0.32460 39 7 C 1S 1.99188 40 2S 0.70645 41 2PX 0.65297 42 2PY 0.74693 43 2PZ 0.67674 44 3S 0.49023 45 3PX 0.30943 46 3PY 0.19933 47 3PZ 0.29630 48 4XX -0.01101 49 4YY 0.00146 50 4ZZ -0.00655 51 4XY 0.00876 52 4XZ 0.00546 53 4YZ 0.00981 54 8 C 1S 1.99188 55 2S 0.70646 56 2PX 0.65291 57 2PY 0.74697 58 2PZ 0.67676 59 3S 0.49021 60 3PX 0.30967 61 3PY 0.19917 62 3PZ 0.29616 63 4XX -0.01102 64 4YY 0.00145 65 4ZZ -0.00653 66 4XY 0.00876 67 4XZ 0.00547 68 4YZ 0.00981 69 9 H 1S 0.53243 70 2S 0.34862 71 10 H 1S 0.53243 72 2S 0.34860 73 11 C 1S 1.99215 74 2S 0.69516 75 2PX 0.59209 76 2PY 0.74502 77 2PZ 0.70929 78 3S 0.60390 79 3PX 0.39606 80 3PY 0.22677 81 3PZ 0.32576 82 4XX -0.01810 83 4YY 0.00274 84 4ZZ 0.00544 85 4XY 0.00671 86 4XZ 0.00343 87 4YZ 0.01233 88 12 H 1S 0.52963 89 2S 0.31424 90 13 H 1S 0.53009 91 2S 0.32175 92 14 C 1S 1.99215 93 2S 0.69514 94 2PX 0.59222 95 2PY 0.74493 96 2PZ 0.70930 97 3S 0.60389 98 3PX 0.39592 99 3PY 0.22686 100 3PZ 0.32580 101 4XX -0.01808 102 4YY 0.00273 103 4ZZ 0.00543 104 4XY 0.00671 105 4XZ 0.00344 106 4YZ 0.01232 107 15 H 1S 0.53009 108 2S 0.32175 109 16 H 1S 0.52962 110 2S 0.31423 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.116630 0.362967 0.371143 -0.034454 0.006187 0.000524 2 H 0.362967 0.573563 -0.043389 0.000524 -0.000099 -0.000010 3 H 0.371143 -0.043389 0.568703 0.006180 0.007289 -0.000099 4 C -0.034454 0.000524 0.006180 5.116536 0.371141 0.362971 5 H 0.006187 -0.000099 0.007289 0.371141 0.568698 -0.043402 6 H 0.000524 -0.000010 -0.000099 0.362971 -0.043402 0.573537 7 C 0.539477 -0.027007 -0.027378 -0.043768 -0.013874 0.005482 8 C -0.043766 0.005482 -0.013859 0.539522 -0.027378 -0.026997 9 H -0.060359 -0.006788 0.005109 0.006705 -0.000012 -0.000155 10 H 0.006704 -0.000155 -0.000012 -0.060354 0.005109 -0.006784 11 C -0.021714 0.001679 -0.009078 0.131622 -0.022209 -0.008361 12 H 0.001221 -0.000047 -0.000003 -0.015180 0.001953 -0.001543 13 H 0.001326 -0.000047 0.000829 -0.014078 -0.004212 0.000387 14 C 0.131693 -0.008389 -0.022246 -0.021693 -0.009075 0.001675 15 H -0.014097 0.000389 -0.004222 0.001325 0.000829 -0.000047 16 H -0.015226 -0.001550 0.001957 0.001223 -0.000003 -0.000047 7 8 9 10 11 12 1 C 0.539477 -0.043766 -0.060359 0.006704 -0.021714 0.001221 2 H -0.027007 0.005482 -0.006788 -0.000155 0.001679 -0.000047 3 H -0.027378 -0.013859 0.005109 -0.000012 -0.009078 -0.000003 4 C -0.043768 0.539522 0.006705 -0.060354 0.131622 -0.015180 5 H -0.013874 -0.027378 -0.000012 0.005109 -0.022209 0.001953 6 H 0.005482 -0.026997 -0.000155 -0.006784 -0.008361 -0.001543 7 C 4.799650 0.580908 0.370658 -0.044177 -0.032769 0.000691 8 C 0.580908 4.799430 -0.044170 0.370663 -0.027225 -0.004101 9 H 0.370658 -0.044170 0.616179 -0.007814 0.000006 -0.000017 10 H -0.044177 0.370663 -0.007814 0.616157 0.000969 0.000819 11 C -0.032769 -0.027225 0.000006 0.000969 5.050518 0.383288 12 H 0.000691 -0.004101 -0.000017 0.000819 0.383288 0.554902 13 H 0.001002 0.000697 0.000009 -0.000087 0.375245 -0.041436 14 C -0.027277 -0.032752 0.000969 0.000007 0.547338 -0.033271 15 H 0.000701 0.001003 -0.000087 0.000009 -0.037283 0.004648 16 H -0.004113 0.000692 0.000819 -0.000017 -0.033268 -0.008051 13 14 15 16 1 C 0.001326 0.131693 -0.014097 -0.015226 2 H -0.000047 -0.008389 0.000389 -0.001550 3 H 0.000829 -0.022246 -0.004222 0.001957 4 C -0.014078 -0.021693 0.001325 0.001223 5 H -0.004212 -0.009075 0.000829 -0.000003 6 H 0.000387 0.001675 -0.000047 -0.000047 7 C 0.001002 -0.027277 0.000701 -0.004113 8 C 0.000697 -0.032752 0.001003 0.000692 9 H 0.000009 0.000969 -0.000087 0.000819 10 H -0.000087 0.000007 0.000009 -0.000017 11 C 0.375245 0.547338 -0.037283 -0.033268 12 H -0.041436 -0.033271 0.004648 -0.008051 13 H 0.572814 -0.037287 -0.007963 0.004648 14 C -0.037287 5.050542 0.375248 0.383286 15 H -0.007963 0.375248 0.572820 -0.041429 16 H 0.004648 0.383286 -0.041429 0.554929 Mulliken charges: 1 1 C -0.348256 2 H 0.142874 3 H 0.159073 4 C -0.348222 5 H 0.159056 6 H 0.142866 7 C -0.078206 8 C -0.078149 9 H 0.118946 10 H 0.118963 11 C -0.298758 12 H 0.156126 13 H 0.148153 14 C -0.298770 15 H 0.148155 16 H 0.156150 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.046310 4 C -0.046300 7 C 0.040740 8 C 0.040814 11 C 0.005521 14 C 0.005534 APT charges: 1 1 C -0.799347 2 H 0.511210 3 H 0.332568 4 C -0.799276 5 H 0.332447 6 H 0.511312 7 C -0.509116 8 C -0.509068 9 H 0.487187 10 H 0.487154 11 C -0.854132 12 H 0.385355 13 H 0.446247 14 C -0.854040 15 H 0.446271 16 H 0.385228 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.044430 4 C 0.044483 7 C -0.021929 8 C -0.021913 11 C -0.022530 14 C -0.022541 Electronic spatial extent (au): = 579.5889 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4830 Y= -0.0005 Z= 0.0610 Tot= 0.4869 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.0624 YY= -35.5178 ZZ= -36.9776 XY= 0.0064 XZ= 2.7851 YZ= -0.0031 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.2098 YY= 2.3348 ZZ= 0.8750 XY= 0.0064 XZ= 2.7851 YZ= -0.0031 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.0987 YYY= -0.0060 ZZZ= 0.4329 XYY= 1.4298 XXY= 0.0028 XXZ= -1.3504 XZZ= 0.9352 YZZ= -0.0020 YYZ= -1.2238 XYZ= 0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -382.2667 YYYY= -308.0569 ZZZZ= -105.3318 XXXY= 0.0238 XXXZ= 16.2867 YYYX= 0.0276 YYYZ= -0.0228 ZZZX= 3.3308 ZZZY= 0.0007 XXYY= -114.3158 XXZZ= -76.9001 YYZZ= -71.4232 XXYZ= -0.0046 YYXZ= 4.6758 ZZXY= 0.0016 N-N= 2.292777721518D+02 E-N=-1.000760854547D+03 KE= 2.323018006968D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.185392 15.885274 2 O -10.185376 15.882307 3 O -10.179603 15.878139 4 O -10.178999 15.889244 5 O -10.171266 15.876297 6 O -10.170772 15.885922 7 O -0.806647 1.423121 8 O -0.739590 1.534004 9 O -0.715144 1.495382 10 O -0.616415 1.375846 11 O -0.579725 1.306188 12 O -0.514416 1.307200 13 O -0.487072 0.927913 14 O -0.463724 0.955511 15 O -0.419599 1.223790 16 O -0.405525 1.251592 17 O -0.399548 1.139222 18 O -0.367188 1.132754 19 O -0.351791 1.147157 20 O -0.338495 1.083009 21 O -0.334381 1.176096 22 O -0.226020 1.163153 23 O -0.210533 1.211778 24 V 0.004687 1.408174 25 V 0.025982 1.408526 26 V 0.093949 0.949383 27 V 0.110745 0.889342 28 V 0.136665 1.450620 29 V 0.141450 0.879342 30 V 0.146050 1.247702 31 V 0.156324 1.002539 32 V 0.175279 1.053487 33 V 0.204656 0.992086 34 V 0.204944 1.213654 35 V 0.239001 1.035276 36 V 0.251244 1.190421 37 V 0.296600 1.373556 38 V 0.329335 1.288333 39 V 0.366064 1.481708 40 V 0.431744 1.406043 41 V 0.474954 1.543909 42 V 0.507398 1.617451 43 V 0.518235 1.624164 44 V 0.562537 1.878149 45 V 0.565788 1.960877 46 V 0.577874 1.760160 47 V 0.611853 1.801268 48 V 0.632901 2.465611 49 V 0.641148 2.076871 50 V 0.651807 2.149761 51 V 0.689522 2.268571 52 V 0.696903 2.024397 53 V 0.758942 2.517433 54 V 0.763150 2.744292 55 V 0.824523 2.577673 56 V 0.850173 2.765894 57 V 0.865563 2.960625 58 V 0.866198 2.539855 59 V 0.871805 2.849198 60 V 0.884952 2.880842 61 V 0.898094 2.576009 62 V 0.939320 2.767052 63 V 0.963004 2.640449 64 V 0.970658 2.594753 65 V 0.991618 2.625857 66 V 1.026146 2.279419 67 V 1.071599 2.183146 68 V 1.102336 2.463677 69 V 1.132265 2.246079 70 V 1.187496 2.438069 71 V 1.260843 2.470109 72 V 1.276667 2.246235 73 V 1.402992 2.554463 74 V 1.458265 2.595624 75 V 1.501785 2.692430 76 V 1.567496 2.669073 77 V 1.637164 2.815285 78 V 1.644093 2.792899 79 V 1.729107 2.913404 80 V 1.769642 2.940409 81 V 1.803864 2.985426 82 V 1.934272 3.121215 83 V 1.942287 3.292781 84 V 1.974192 3.353283 85 V 1.975698 3.155876 86 V 2.027075 3.365477 87 V 2.058912 3.346300 88 V 2.074535 3.287756 89 V 2.094778 3.443999 90 V 2.150210 3.581608 91 V 2.209175 3.566734 92 V 2.218627 3.512230 93 V 2.237119 3.528263 94 V 2.281939 3.529217 95 V 2.291028 3.536609 96 V 2.453641 3.733749 97 V 2.544573 4.165876 98 V 2.578832 3.993924 99 V 2.618698 4.381884 100 V 2.619627 4.006758 101 V 2.703502 4.368389 102 V 2.716752 4.395023 103 V 2.876408 4.746474 104 V 3.057236 4.778413 105 V 4.140674 10.166634 106 V 4.239238 10.369318 107 V 4.282000 10.205419 108 V 4.311533 10.355185 109 V 4.445689 10.493236 110 V 4.544337 10.285374 Total kinetic energy from orbitals= 2.323018006968D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 125.793 0.002 131.409 8.683 -0.014 74.262 Calling FoFJK, ICntrl= 100147 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 -0.022041683 -0.000253802 0.001397444 2 1 0.003405252 -0.004538387 0.000294433 3 1 0.005288704 -0.000095327 0.001285140 4 6 -0.022084915 0.000330120 0.001362910 5 1 0.005295955 0.000077594 0.001294924 6 1 0.003402462 0.004535507 0.000278172 7 6 0.019812650 0.023399171 -0.003232836 8 6 0.019775345 -0.023484503 -0.003213169 9 1 -0.002154313 -0.000284885 -0.000138033 10 1 -0.002138453 0.000300918 -0.000117014 11 6 0.009325919 0.027012750 0.003666768 12 1 -0.006204480 -0.002010437 -0.002630450 13 1 -0.007368321 -0.001185509 -0.000624904 14 6 0.009292143 -0.027046171 0.003636647 15 1 -0.007357994 0.001202943 -0.000632799 16 1 -0.006248271 0.002040019 -0.002627232 ------------------------------------------------------------------- Cartesian Forces: Max 0.027046171 RMS 0.010090300 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.021589577 RMS 0.004631675 Search for a saddle point. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04369 0.00187 0.00604 0.01280 0.01465 Eigenvalues --- 0.01568 0.02004 0.02460 0.03134 0.03231 Eigenvalues --- 0.03354 0.03405 0.04209 0.04764 0.05432 Eigenvalues --- 0.05515 0.05526 0.05699 0.06182 0.06395 Eigenvalues --- 0.06629 0.07475 0.07546 0.11817 0.11996 Eigenvalues --- 0.13165 0.16796 0.17482 0.35143 0.35306 Eigenvalues --- 0.35648 0.35967 0.36380 0.36433 0.36780 Eigenvalues --- 0.36892 0.37037 0.37191 0.37532 0.47066 Eigenvalues --- 0.47150 0.51017 Eigenvectors required to have negative eigenvalues: R8 R4 D43 D39 D3 1 -0.55900 -0.55896 -0.20516 0.20506 -0.18380 D16 D4 D17 R14 A5 1 0.18367 -0.16593 0.16578 0.12166 0.11373 RFO step: Lambda0=4.165890660D-03 Lambda=-8.09357165D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.817 Iteration 1 RMS(Cart)= 0.04891799 RMS(Int)= 0.00057646 Iteration 2 RMS(Cart)= 0.00065370 RMS(Int)= 0.00028492 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00028492 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04453 0.00410 0.00000 0.00785 0.00785 2.05238 R2 2.05146 -0.00042 0.00000 -0.00318 -0.00318 2.04828 R3 2.60748 0.01683 0.00000 0.00508 0.00484 2.61232 R4 3.99548 0.00284 0.00000 0.20262 0.20278 4.19825 R5 2.05142 -0.00041 0.00000 -0.00315 -0.00315 2.04827 R6 2.04450 0.00411 0.00000 0.00787 0.00787 2.05237 R7 2.60736 0.01684 0.00000 0.00515 0.00492 2.61228 R8 3.99679 0.00280 0.00000 0.20207 0.20222 4.19900 R9 2.66664 -0.01601 0.00000 -0.00818 -0.00864 2.65800 R10 2.05916 -0.00093 0.00000 -0.00109 -0.00109 2.05807 R11 2.05916 -0.00093 0.00000 -0.00109 -0.00109 2.05806 R12 2.04717 0.00026 0.00000 0.00080 0.00080 2.04797 R13 2.04617 0.00253 0.00000 0.00477 0.00477 2.05094 R14 2.61122 0.02159 0.00000 0.00662 0.00707 2.61829 R15 2.04620 0.00252 0.00000 0.00475 0.00475 2.05094 R16 2.04723 0.00024 0.00000 0.00075 0.00075 2.04798 A1 1.97863 0.00130 0.00000 0.01623 0.01637 1.99501 A2 2.11119 -0.00177 0.00000 -0.00892 -0.00965 2.10153 A3 1.78125 -0.00080 0.00000 0.02255 0.02307 1.80432 A4 2.12515 -0.00247 0.00000 -0.01377 -0.01332 2.11183 A5 1.52543 -0.00025 0.00000 -0.03174 -0.03178 1.49365 A6 1.74399 0.00804 0.00000 0.02365 0.02323 1.76723 A7 1.97863 0.00131 0.00000 0.01626 0.01640 1.99503 A8 2.12523 -0.00248 0.00000 -0.01384 -0.01338 2.11184 A9 1.52509 -0.00025 0.00000 -0.03154 -0.03158 1.49351 A10 2.11132 -0.00176 0.00000 -0.00898 -0.00972 2.10161 A11 1.78151 -0.00081 0.00000 0.02246 0.02298 1.80449 A12 1.74354 0.00804 0.00000 0.02382 0.02341 1.76695 A13 2.10677 -0.00110 0.00000 0.01538 0.01514 2.12191 A14 2.09688 -0.00058 0.00000 -0.01842 -0.01854 2.07834 A15 2.06548 0.00140 0.00000 -0.00267 -0.00292 2.06256 A16 2.10671 -0.00109 0.00000 0.01542 0.01518 2.12189 A17 2.09702 -0.00060 0.00000 -0.01852 -0.01864 2.07838 A18 2.06542 0.00141 0.00000 -0.00262 -0.00287 2.06255 A19 1.57230 0.00481 0.00000 0.00797 0.00781 1.58011 A20 1.56365 0.00476 0.00000 0.00940 0.00929 1.57294 A21 1.91767 -0.00361 0.00000 -0.01032 -0.01012 1.90754 A22 1.99325 0.00094 0.00000 0.01358 0.01354 2.00679 A23 2.10578 -0.00190 0.00000 -0.00836 -0.00810 2.09768 A24 2.11023 -0.00117 0.00000 -0.00652 -0.00677 2.10346 A25 1.91803 -0.00363 0.00000 -0.01047 -0.01027 1.90776 A26 1.56395 0.00476 0.00000 0.00931 0.00920 1.57315 A27 1.57176 0.00484 0.00000 0.00820 0.00804 1.57980 A28 2.11020 -0.00117 0.00000 -0.00652 -0.00677 2.10342 A29 2.10573 -0.00190 0.00000 -0.00833 -0.00806 2.09766 A30 1.99329 0.00094 0.00000 0.01355 0.01350 2.00679 D1 2.97158 0.00287 0.00000 0.02718 0.02670 2.99828 D2 0.01229 0.00450 0.00000 0.06413 0.06388 0.07617 D3 -0.58421 -0.00535 0.00000 0.01215 0.01197 -0.57224 D4 2.73969 -0.00371 0.00000 0.04910 0.04914 2.78883 D5 1.04077 -0.00109 0.00000 -0.01375 -0.01433 1.02644 D6 -1.91852 0.00054 0.00000 0.02320 0.02285 -1.89567 D7 -3.08775 0.00080 0.00000 0.01939 0.01884 -3.06892 D8 1.04973 0.00087 0.00000 0.02488 0.02464 1.07436 D9 -0.94356 -0.00003 0.00000 0.01141 0.01109 -0.93247 D10 1.21716 -0.00044 0.00000 0.00858 0.00828 1.22544 D11 -0.92855 -0.00038 0.00000 0.01407 0.01408 -0.91446 D12 -2.92184 -0.00128 0.00000 0.00059 0.00054 -2.92129 D13 -0.90870 0.00167 0.00000 0.02692 0.02664 -0.88206 D14 -3.05440 0.00173 0.00000 0.03240 0.03244 -3.02196 D15 1.23550 0.00083 0.00000 0.01893 0.01890 1.25439 D16 0.58309 0.00535 0.00000 -0.01158 -0.01140 0.57169 D17 -2.74069 0.00372 0.00000 -0.04857 -0.04862 -2.78931 D18 -2.97209 -0.00286 0.00000 -0.02694 -0.02645 -2.99854 D19 -0.01268 -0.00449 0.00000 -0.06393 -0.06367 -0.07636 D20 -1.04123 0.00110 0.00000 0.01398 0.01457 -1.02666 D21 1.91818 -0.00054 0.00000 -0.02301 -0.02266 1.89552 D22 2.92245 0.00129 0.00000 -0.00063 -0.00058 2.92188 D23 0.92920 0.00038 0.00000 -0.01414 -0.01415 0.91505 D24 -1.21633 0.00044 0.00000 -0.00873 -0.00843 -1.22476 D25 0.94425 0.00003 0.00000 -0.01150 -0.01119 0.93306 D26 -1.04900 -0.00087 0.00000 -0.02501 -0.02477 -1.07377 D27 3.08865 -0.00081 0.00000 -0.01960 -0.01904 3.06961 D28 -1.23488 -0.00084 0.00000 -0.01898 -0.01895 -1.25383 D29 3.05506 -0.00174 0.00000 -0.03249 -0.03253 3.02253 D30 0.90952 -0.00168 0.00000 -0.02708 -0.02681 0.88272 D31 0.00043 -0.00001 0.00000 -0.00025 -0.00025 0.00018 D32 -2.96220 0.00180 0.00000 0.03776 0.03829 -2.92392 D33 2.96293 -0.00181 0.00000 -0.03820 -0.03873 2.92421 D34 0.00030 -0.00001 0.00000 -0.00019 -0.00019 0.00011 D35 -0.00042 0.00000 0.00000 0.00006 0.00006 -0.00035 D36 1.78007 0.00296 0.00000 0.00140 0.00133 1.78140 D37 -1.78856 -0.00267 0.00000 0.00105 0.00089 -1.78766 D38 1.78819 0.00266 0.00000 -0.00114 -0.00098 1.78721 D39 -2.71451 0.00561 0.00000 0.00020 0.00028 -2.71423 D40 0.00005 -0.00002 0.00000 -0.00015 -0.00015 -0.00010 D41 -1.78029 -0.00295 0.00000 -0.00150 -0.00142 -1.78171 D42 0.00020 0.00000 0.00000 -0.00016 -0.00016 0.00004 D43 2.71476 -0.00563 0.00000 -0.00051 -0.00060 2.71416 Item Value Threshold Converged? Maximum Force 0.021590 0.000450 NO RMS Force 0.004632 0.000300 NO Maximum Displacement 0.155334 0.001800 NO RMS Displacement 0.049348 0.001200 NO Predicted change in Energy=-2.010374D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.951103 -0.249243 0.002599 2 1 0 -1.027018 -1.326824 -0.109665 3 1 0 -1.289345 0.124258 0.962251 4 6 0 -0.947815 2.605006 0.002743 5 1 0 -1.287095 2.232021 0.962226 6 1 0 -1.021278 3.682778 -0.109280 7 6 0 -0.060572 0.473639 -0.769007 8 6 0 -0.059024 1.880192 -0.769015 9 1 0 0.511273 -0.041239 -1.539716 10 1 0 0.513873 2.393795 -1.539793 11 6 0 -2.895472 1.872703 -0.776819 12 1 0 -2.741773 2.417249 -1.701123 13 1 0 -3.416224 2.424614 -0.000863 14 6 0 -2.896960 0.487164 -0.776460 15 1 0 -3.418939 -0.063194 -0.000219 16 1 0 -2.744526 -0.058176 -1.700510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086070 0.000000 3 H 1.083901 1.823035 0.000000 4 C 2.854251 3.934234 2.681680 0.000000 5 H 2.681500 3.725852 2.107764 1.083898 0.000000 6 H 3.934238 5.009606 3.726004 1.086066 1.823041 7 C 1.382381 2.147188 2.151558 2.434240 2.755618 8 C 2.434273 3.414192 2.755771 1.382359 2.151543 9 H 2.135543 2.462542 3.086981 3.392747 3.829041 10 H 3.392753 4.273478 3.829179 2.135547 3.087030 11 C 2.981730 3.764729 2.942969 2.222015 2.395884 12 H 3.635842 4.414884 3.802750 2.481269 3.040365 13 H 3.636804 4.448981 3.277627 2.474994 2.344743 14 C 2.221619 2.689210 2.395671 2.981875 2.942655 15 H 2.474841 2.707402 2.344495 3.636723 3.277052 16 H 2.480615 2.662722 3.039922 3.636177 3.802535 6 7 8 9 10 6 H 0.000000 7 C 3.414201 0.000000 8 C 2.147208 1.406554 0.000000 9 H 4.273543 1.089082 2.147351 0.000000 10 H 2.462628 2.147346 1.089081 2.435035 0.000000 11 C 2.689718 3.161344 2.836469 3.981343 3.532321 12 H 2.663763 3.440247 2.890398 4.080750 3.259725 13 H 2.707489 3.956861 3.486724 4.886075 4.220772 14 C 3.765005 2.836430 3.161403 3.532396 3.981419 15 H 4.448930 3.486811 3.956871 4.221030 4.886112 16 H 4.415466 2.890352 3.440477 3.259811 4.081073 11 12 13 14 15 11 C 0.000000 12 H 1.083739 0.000000 13 H 1.085310 1.829159 0.000000 14 C 1.385539 2.145766 2.150557 0.000000 15 H 2.150540 3.082892 2.487810 1.085313 0.000000 16 H 2.145759 2.475427 3.082892 1.083744 1.829165 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -0.426016 1.427255 0.499637 2 1 0 -0.348418 2.504890 0.389046 3 1 0 -0.108806 1.054014 1.466545 4 6 0 -0.427234 -1.426996 0.499797 5 1 0 -0.109526 -1.053750 1.466535 6 1 0 -0.350530 -2.504716 0.389459 7 6 0 -1.298741 0.703715 -0.291451 8 6 0 -1.299268 -0.702839 -0.291449 9 1 0 -1.853776 1.218167 -1.074633 10 1 0 -1.854607 -1.216868 -1.074693 11 6 0 1.536653 -0.693290 -0.236529 12 1 0 1.403827 -1.237961 -1.163988 13 1 0 2.040519 -1.244811 0.550771 14 6 0 1.537128 0.692250 -0.236179 15 1 0 2.041414 1.242998 0.551397 16 1 0 1.404770 1.237466 -1.163390 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3576598 3.5907178 2.3239183 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7460553492 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 110 RedAO= T EigKep= 2.20D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ml6614\Desktop\Year 3 Computing\Transition states\Exercise 1\opt_TS_wiki_631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999956 0.000010 0.009359 -0.000364 Ang= 1.07 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=19629291. 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) = -234.543475693 A.U. after 12 cycles NFock= 12 Conv=0.51D-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 -0.006436661 -0.000391207 -0.000736068 2 1 0.001317364 -0.001013974 0.000341029 3 1 0.001512110 -0.000107034 0.000690639 4 6 -0.006453406 0.000408137 -0.000751401 5 1 0.001514932 0.000105399 0.000692716 6 1 0.001314118 0.001011575 0.000333371 7 6 0.005828980 0.005306592 -0.000133535 8 6 0.005821800 -0.005330158 -0.000120567 9 1 -0.000670888 -0.000048994 -0.000219821 10 1 -0.000662998 0.000053828 -0.000211700 11 6 0.003155359 0.006837071 0.001222681 12 1 -0.002261692 -0.000550648 -0.000804473 13 1 -0.002425367 -0.000636214 -0.000350465 14 6 0.003145492 -0.006846171 0.001205562 15 1 -0.002421664 0.000640836 -0.000351733 16 1 -0.002277478 0.000560962 -0.000806235 ------------------------------------------------------------------- Cartesian Forces: Max 0.006846171 RMS 0.002748890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005323537 RMS 0.001271641 Search for a saddle point. Step number 2 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.04163 0.00187 0.00604 0.01278 0.01465 Eigenvalues --- 0.01640 0.02004 0.02459 0.03120 0.03230 Eigenvalues --- 0.03336 0.03404 0.04148 0.04762 0.05431 Eigenvalues --- 0.05512 0.05514 0.05704 0.06146 0.06395 Eigenvalues --- 0.06477 0.07389 0.07545 0.11811 0.11979 Eigenvalues --- 0.13157 0.16680 0.17478 0.35130 0.35306 Eigenvalues --- 0.35632 0.35967 0.36380 0.36419 0.36730 Eigenvalues --- 0.36892 0.37019 0.37191 0.37431 0.47000 Eigenvalues --- 0.47142 0.50948 Eigenvectors required to have negative eigenvalues: R8 R4 D43 D39 D3 1 -0.56557 -0.56556 -0.20126 0.20115 -0.18068 D16 D4 D17 R14 A5 1 0.18063 -0.15646 0.15640 0.11865 0.11600 RFO step: Lambda0=3.327432213D-04 Lambda=-1.00621960D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02470888 RMS(Int)= 0.00014034 Iteration 2 RMS(Cart)= 0.00014300 RMS(Int)= 0.00007868 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007868 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05238 0.00088 0.00000 0.00218 0.00218 2.05456 R2 2.04828 0.00010 0.00000 -0.00011 -0.00011 2.04817 R3 2.61232 0.00448 0.00000 0.00025 0.00021 2.61253 R4 4.19825 0.00123 0.00000 0.08682 0.08685 4.28510 R5 2.04827 0.00010 0.00000 -0.00010 -0.00010 2.04817 R6 2.05237 0.00088 0.00000 0.00219 0.00219 2.05456 R7 2.61228 0.00448 0.00000 0.00029 0.00025 2.61253 R8 4.19900 0.00122 0.00000 0.08622 0.08625 4.28525 R9 2.65800 -0.00342 0.00000 0.00136 0.00128 2.65928 R10 2.05807 -0.00017 0.00000 -0.00004 -0.00004 2.05803 R11 2.05806 -0.00017 0.00000 -0.00004 -0.00004 2.05803 R12 2.04797 0.00009 0.00000 0.00071 0.00071 2.04868 R13 2.05094 0.00059 0.00000 0.00170 0.00170 2.05263 R14 2.61829 0.00532 0.00000 0.00004 0.00012 2.61841 R15 2.05094 0.00059 0.00000 0.00169 0.00169 2.05263 R16 2.04798 0.00008 0.00000 0.00070 0.00070 2.04868 A1 1.99501 0.00031 0.00000 0.00457 0.00460 1.99960 A2 2.10153 -0.00065 0.00000 -0.00601 -0.00629 2.09525 A3 1.80432 0.00007 0.00000 0.01675 0.01688 1.82121 A4 2.11183 -0.00068 0.00000 -0.00536 -0.00527 2.10656 A5 1.49365 -0.00012 0.00000 -0.01392 -0.01390 1.47975 A6 1.76723 0.00241 0.00000 0.01279 0.01268 1.77990 A7 1.99503 0.00031 0.00000 0.00455 0.00458 1.99961 A8 2.11184 -0.00068 0.00000 -0.00538 -0.00530 2.10655 A9 1.49351 -0.00012 0.00000 -0.01375 -0.01373 1.47978 A10 2.10161 -0.00065 0.00000 -0.00609 -0.00636 2.09524 A11 1.80449 0.00007 0.00000 0.01667 0.01680 1.82129 A12 1.76695 0.00241 0.00000 0.01300 0.01288 1.77982 A13 2.12191 -0.00044 0.00000 0.00749 0.00743 2.12934 A14 2.07834 -0.00006 0.00000 -0.00722 -0.00729 2.07105 A15 2.06256 0.00036 0.00000 -0.00438 -0.00447 2.05809 A16 2.12189 -0.00043 0.00000 0.00750 0.00744 2.12933 A17 2.07838 -0.00007 0.00000 -0.00725 -0.00732 2.07106 A18 2.06255 0.00037 0.00000 -0.00436 -0.00446 2.05810 A19 1.58011 0.00149 0.00000 0.00954 0.00955 1.58966 A20 1.57294 0.00149 0.00000 0.00928 0.00929 1.58223 A21 1.90754 -0.00085 0.00000 -0.00273 -0.00274 1.90481 A22 2.00679 0.00029 0.00000 0.00403 0.00393 2.01072 A23 2.09768 -0.00056 0.00000 -0.00170 -0.00166 2.09602 A24 2.10346 -0.00053 0.00000 -0.00829 -0.00837 2.09509 A25 1.90776 -0.00086 0.00000 -0.00289 -0.00290 1.90486 A26 1.57315 0.00150 0.00000 0.00913 0.00914 1.58229 A27 1.57980 0.00150 0.00000 0.00968 0.00969 1.58949 A28 2.10342 -0.00053 0.00000 -0.00825 -0.00833 2.09509 A29 2.09766 -0.00056 0.00000 -0.00166 -0.00162 2.09604 A30 2.00679 0.00029 0.00000 0.00403 0.00393 2.01072 D1 2.99828 0.00090 0.00000 0.01582 0.01568 3.01396 D2 0.07617 0.00157 0.00000 0.03825 0.03817 0.11434 D3 -0.57224 -0.00180 0.00000 -0.00164 -0.00168 -0.57392 D4 2.78883 -0.00113 0.00000 0.02079 0.02082 2.80965 D5 1.02644 -0.00062 0.00000 -0.01155 -0.01168 1.01477 D6 -1.89567 0.00005 0.00000 0.01088 0.01082 -1.88485 D7 -3.06892 0.00015 0.00000 0.00943 0.00926 -3.05966 D8 1.07436 0.00029 0.00000 0.01521 0.01514 1.08950 D9 -0.93247 -0.00002 0.00000 0.01102 0.01090 -0.92157 D10 1.22544 -0.00014 0.00000 0.00752 0.00746 1.23290 D11 -0.91446 0.00000 0.00000 0.01331 0.01333 -0.90113 D12 -2.92129 -0.00032 0.00000 0.00911 0.00909 -2.91220 D13 -0.88206 0.00050 0.00000 0.01520 0.01517 -0.86688 D14 -3.02196 0.00064 0.00000 0.02099 0.02105 -3.00091 D15 1.25439 0.00032 0.00000 0.01680 0.01681 1.27120 D16 0.57169 0.00181 0.00000 0.00215 0.00218 0.57388 D17 -2.78931 0.00113 0.00000 -0.02033 -0.02036 -2.80968 D18 -2.99854 -0.00089 0.00000 -0.01564 -0.01549 -3.01403 D19 -0.07636 -0.00157 0.00000 -0.03812 -0.03804 -0.11440 D20 -1.02666 0.00063 0.00000 0.01173 0.01186 -1.01480 D21 1.89552 -0.00005 0.00000 -0.01075 -0.01068 1.88484 D22 2.92188 0.00032 0.00000 -0.00938 -0.00935 2.91252 D23 0.91505 0.00000 0.00000 -0.01357 -0.01360 0.90145 D24 -1.22476 0.00014 0.00000 -0.00784 -0.00778 -1.23254 D25 0.93306 0.00002 0.00000 -0.01130 -0.01117 0.92189 D26 -1.07377 -0.00029 0.00000 -0.01550 -0.01542 -1.08919 D27 3.06961 -0.00015 0.00000 -0.00977 -0.00960 3.06001 D28 -1.25383 -0.00033 0.00000 -0.01704 -0.01706 -1.27088 D29 3.02253 -0.00064 0.00000 -0.02124 -0.02130 3.00123 D30 0.88272 -0.00050 0.00000 -0.01551 -0.01548 0.86724 D31 0.00018 0.00000 0.00000 -0.00019 -0.00019 -0.00001 D32 -2.92392 0.00071 0.00000 0.02246 0.02256 -2.90136 D33 2.92421 -0.00072 0.00000 -0.02279 -0.02288 2.90132 D34 0.00011 0.00000 0.00000 -0.00014 -0.00014 -0.00003 D35 -0.00035 0.00000 0.00000 0.00016 0.00016 -0.00020 D36 1.78140 0.00104 0.00000 0.00568 0.00565 1.78705 D37 -1.78766 -0.00103 0.00000 -0.00924 -0.00926 -1.79692 D38 1.78721 0.00103 0.00000 0.00947 0.00949 1.79670 D39 -2.71423 0.00207 0.00000 0.01500 0.01498 -2.69925 D40 -0.00010 -0.00001 0.00000 0.00007 0.00007 -0.00003 D41 -1.78171 -0.00104 0.00000 -0.00565 -0.00562 -1.78733 D42 0.00004 0.00000 0.00000 -0.00013 -0.00012 -0.00009 D43 2.71416 -0.00208 0.00000 -0.01505 -0.01504 2.69913 Item Value Threshold Converged? Maximum Force 0.005324 0.000450 NO RMS Force 0.001272 0.000300 NO Maximum Displacement 0.083862 0.001800 NO RMS Displacement 0.024696 0.001200 NO Predicted change in Energy=-3.453849D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.933708 -0.258431 0.001279 2 1 0 -0.986885 -1.338475 -0.111585 3 1 0 -1.282971 0.112441 0.957935 4 6 0 -0.930547 2.614094 0.001289 5 1 0 -1.280659 2.243946 0.957916 6 1 0 -0.981297 3.694262 -0.111510 7 6 0 -0.036572 0.473237 -0.754424 8 6 0 -0.035016 1.880467 -0.754419 9 1 0 0.529837 -0.037324 -1.531961 10 1 0 0.532540 2.389789 -1.531933 11 6 0 -2.925309 1.872791 -0.782071 12 1 0 -2.786110 2.416081 -1.709845 13 1 0 -3.448422 2.417249 -0.001196 14 6 0 -2.926858 0.487189 -0.781866 15 1 0 -3.451117 -0.055871 -0.000787 16 1 0 -2.788904 -0.056702 -1.709472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087226 0.000000 3 H 1.083845 1.826662 0.000000 4 C 2.872527 3.954582 2.701415 0.000000 5 H 2.701373 3.750183 2.131506 1.083847 0.000000 6 H 3.954588 5.032740 3.750222 1.087226 1.826665 7 C 1.382490 2.144443 2.148455 2.439993 2.759578 8 C 2.440003 3.417730 2.759614 1.382491 2.148450 9 H 2.131122 2.451715 3.083551 3.393169 3.831655 10 H 3.393183 4.269190 3.831688 2.131128 3.083554 11 C 3.020302 3.810416 2.970476 2.267655 2.422846 12 H 3.675915 4.459634 3.831871 2.531857 3.068054 13 H 3.671928 4.491861 3.304731 2.525559 2.376789 14 C 2.267578 2.746965 2.422747 3.020317 2.970354 15 H 2.525546 2.780250 2.376622 3.671783 3.304414 16 H 2.531623 2.728270 3.067817 3.676050 3.831806 6 7 8 9 10 6 H 0.000000 7 C 3.417725 0.000000 8 C 2.144442 1.407231 0.000000 9 H 4.269185 1.089062 2.145123 0.000000 10 H 2.451725 2.145129 1.089061 2.427114 0.000000 11 C 2.747106 3.210035 2.890436 4.018571 3.575794 12 H 2.728693 3.499633 2.961121 4.128722 3.323519 13 H 2.780223 3.998407 3.536499 4.918813 4.265205 14 C 3.810499 2.890450 3.210098 3.575821 4.018696 15 H 4.491744 3.536530 3.998389 4.265306 4.918860 16 H 4.459894 2.961129 3.499807 3.323542 4.129022 11 12 13 14 15 11 C 0.000000 12 H 1.084115 0.000000 13 H 1.086207 1.832523 0.000000 14 C 1.385604 2.145130 2.146301 0.000000 15 H 2.146303 3.077931 2.473121 1.086207 0.000000 16 H 2.145140 2.472785 3.077922 1.084113 1.832520 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -0.445736 1.436307 0.492224 2 1 0 -0.390144 2.516401 0.381012 3 1 0 -0.126114 1.065809 1.459330 4 6 0 -0.446025 -1.436220 0.492297 5 1 0 -0.126294 -1.065697 1.459359 6 1 0 -0.390702 -2.516339 0.381197 7 6 0 -1.318131 0.703723 -0.291055 8 6 0 -1.318280 -0.703508 -0.291019 9 1 0 -1.860520 1.213697 -1.085911 10 1 0 -1.860798 -1.213417 -1.085829 11 6 0 1.571460 -0.692941 -0.228499 12 1 0 1.461812 -1.236394 -1.160133 13 1 0 2.070504 -1.236855 0.568344 14 6 0 1.571617 0.692662 -0.228324 15 1 0 2.070714 1.236266 0.568697 16 1 0 1.462122 1.236391 -1.159813 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3391883 3.4763128 2.2652797 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.2200504230 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 110 RedAO= T EigKep= 2.28D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ml6614\Desktop\Year 3 Computing\Transition states\Exercise 1\opt_TS_wiki_631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.000007 0.003614 -0.000136 Ang= 0.41 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=19629291. 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) = -234.543869172 A.U. after 12 cycles NFock= 12 Conv=0.44D-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 -0.000433533 -0.000146137 -0.000121508 2 1 0.000058831 -0.000046401 0.000130586 3 1 0.000135595 -0.000100282 0.000172286 4 6 -0.000432306 0.000147312 -0.000124549 5 1 0.000133305 0.000100673 0.000170568 6 1 0.000056289 0.000046087 0.000128984 7 6 0.000627807 0.000417094 -0.000202731 8 6 0.000624183 -0.000420536 -0.000198487 9 1 0.000101692 -0.000009681 0.000067357 10 1 0.000101549 0.000009426 0.000067149 11 6 0.000146063 0.000587658 0.000133777 12 1 -0.000354582 -0.000045454 -0.000062657 13 1 -0.000276268 -0.000045564 -0.000112078 14 6 0.000148584 -0.000589011 0.000128714 15 1 -0.000277904 0.000046446 -0.000112486 16 1 -0.000359305 0.000048370 -0.000064926 ------------------------------------------------------------------- Cartesian Forces: Max 0.000627807 RMS 0.000253038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000661955 RMS 0.000183321 Search for a saddle point. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.03998 0.00187 0.00604 0.01263 0.01465 Eigenvalues --- 0.01778 0.02004 0.02459 0.03084 0.03229 Eigenvalues --- 0.03295 0.03404 0.04056 0.04759 0.05431 Eigenvalues --- 0.05456 0.05513 0.05719 0.06036 0.06343 Eigenvalues --- 0.06394 0.07332 0.07544 0.11803 0.11955 Eigenvalues --- 0.13145 0.16549 0.17474 0.35106 0.35306 Eigenvalues --- 0.35602 0.35967 0.36380 0.36391 0.36654 Eigenvalues --- 0.36892 0.37002 0.37191 0.37358 0.46931 Eigenvalues --- 0.47132 0.50890 Eigenvectors required to have negative eigenvalues: R4 R8 D43 D39 D16 1 -0.57141 -0.57140 -0.19815 0.19807 0.17741 D3 D17 D4 A5 A9 1 -0.17729 0.14547 -0.14536 0.11771 0.11769 RFO step: Lambda0=2.479865908D-07 Lambda=-3.03389184D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00494466 RMS(Int)= 0.00000788 Iteration 2 RMS(Cart)= 0.00000765 RMS(Int)= 0.00000354 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000354 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05456 0.00003 0.00000 0.00014 0.00014 2.05470 R2 2.04817 0.00007 0.00000 0.00031 0.00031 2.04848 R3 2.61253 0.00066 0.00000 0.00097 0.00097 2.61349 R4 4.28510 0.00047 0.00000 0.00888 0.00888 4.29398 R5 2.04817 0.00007 0.00000 0.00030 0.00030 2.04848 R6 2.05456 0.00003 0.00000 0.00014 0.00014 2.05470 R7 2.61253 0.00066 0.00000 0.00096 0.00096 2.61349 R8 4.28525 0.00046 0.00000 0.00886 0.00886 4.29410 R9 2.65928 -0.00019 0.00000 0.00002 0.00002 2.65930 R10 2.05803 0.00001 0.00000 0.00004 0.00004 2.05807 R11 2.05803 0.00001 0.00000 0.00005 0.00005 2.05807 R12 2.04868 -0.00001 0.00000 0.00014 0.00014 2.04882 R13 2.05263 0.00003 0.00000 0.00016 0.00016 2.05279 R14 2.61841 0.00057 0.00000 0.00076 0.00076 2.61917 R15 2.05263 0.00003 0.00000 0.00016 0.00016 2.05279 R16 2.04868 -0.00001 0.00000 0.00014 0.00014 2.04882 A1 1.99960 -0.00003 0.00000 -0.00090 -0.00090 1.99870 A2 2.09525 -0.00007 0.00000 -0.00054 -0.00056 2.09469 A3 1.82121 -0.00004 0.00000 0.00257 0.00257 1.82378 A4 2.10656 -0.00004 0.00000 -0.00066 -0.00066 2.10590 A5 1.47975 -0.00012 0.00000 -0.00188 -0.00187 1.47787 A6 1.77990 0.00044 0.00000 0.00381 0.00380 1.78371 A7 1.99961 -0.00003 0.00000 -0.00090 -0.00090 1.99870 A8 2.10655 -0.00004 0.00000 -0.00064 -0.00064 2.10590 A9 1.47978 -0.00012 0.00000 -0.00193 -0.00192 1.47785 A10 2.09524 -0.00007 0.00000 -0.00054 -0.00055 2.09469 A11 1.82129 -0.00004 0.00000 0.00251 0.00251 1.82380 A12 1.77982 0.00044 0.00000 0.00387 0.00386 1.78368 A13 2.12934 -0.00013 0.00000 0.00076 0.00076 2.13010 A14 2.07105 0.00009 0.00000 -0.00005 -0.00004 2.07101 A15 2.05809 0.00004 0.00000 -0.00030 -0.00030 2.05779 A16 2.12933 -0.00013 0.00000 0.00077 0.00077 2.13010 A17 2.07106 0.00008 0.00000 -0.00005 -0.00005 2.07101 A18 2.05810 0.00003 0.00000 -0.00030 -0.00030 2.05779 A19 1.58966 0.00022 0.00000 0.00362 0.00363 1.59328 A20 1.58223 0.00017 0.00000 0.00243 0.00243 1.58466 A21 1.90481 -0.00011 0.00000 -0.00025 -0.00025 1.90455 A22 2.01072 -0.00001 0.00000 -0.00051 -0.00052 2.01020 A23 2.09602 -0.00005 0.00000 -0.00039 -0.00039 2.09563 A24 2.09509 -0.00005 0.00000 -0.00151 -0.00151 2.09358 A25 1.90486 -0.00012 0.00000 -0.00028 -0.00028 1.90458 A26 1.58229 0.00017 0.00000 0.00240 0.00240 1.58469 A27 1.58949 0.00022 0.00000 0.00377 0.00377 1.59326 A28 2.09509 -0.00005 0.00000 -0.00152 -0.00152 2.09357 A29 2.09604 -0.00005 0.00000 -0.00041 -0.00042 2.09562 A30 2.01072 -0.00001 0.00000 -0.00051 -0.00053 2.01019 D1 3.01396 0.00010 0.00000 0.00231 0.00231 3.01626 D2 0.11434 0.00012 0.00000 0.00035 0.00035 0.11469 D3 -0.57392 -0.00026 0.00000 -0.00335 -0.00335 -0.57727 D4 2.80965 -0.00023 0.00000 -0.00531 -0.00531 2.80434 D5 1.01477 -0.00015 0.00000 -0.00344 -0.00345 1.01132 D6 -1.88485 -0.00012 0.00000 -0.00540 -0.00541 -1.89025 D7 -3.05966 -0.00005 0.00000 0.00073 0.00073 -3.05893 D8 1.08950 -0.00004 0.00000 0.00144 0.00144 1.09093 D9 -0.92157 -0.00004 0.00000 0.00181 0.00180 -0.91977 D10 1.23290 0.00001 0.00000 0.00208 0.00207 1.23498 D11 -0.90113 0.00002 0.00000 0.00278 0.00279 -0.89834 D12 -2.91220 0.00001 0.00000 0.00315 0.00315 -2.90905 D13 -0.86688 0.00006 0.00000 0.00304 0.00304 -0.86384 D14 -3.00091 0.00007 0.00000 0.00375 0.00375 -2.99716 D15 1.27120 0.00007 0.00000 0.00412 0.00412 1.27532 D16 0.57388 0.00026 0.00000 0.00338 0.00338 0.57725 D17 -2.80968 0.00023 0.00000 0.00534 0.00533 -2.80434 D18 -3.01403 -0.00009 0.00000 -0.00223 -0.00223 -3.01626 D19 -0.11440 -0.00012 0.00000 -0.00027 -0.00027 -0.11467 D20 -1.01480 0.00015 0.00000 0.00349 0.00350 -1.01130 D21 1.88484 0.00012 0.00000 0.00545 0.00545 1.89029 D22 2.91252 -0.00002 0.00000 -0.00347 -0.00347 2.90906 D23 0.90145 -0.00002 0.00000 -0.00310 -0.00310 0.89835 D24 -1.23254 -0.00001 0.00000 -0.00242 -0.00242 -1.23496 D25 0.92189 0.00004 0.00000 -0.00211 -0.00211 0.91978 D26 -1.08919 0.00004 0.00000 -0.00174 -0.00174 -1.09093 D27 3.06001 0.00005 0.00000 -0.00106 -0.00106 3.05895 D28 -1.27088 -0.00007 0.00000 -0.00443 -0.00443 -1.27532 D29 3.00123 -0.00007 0.00000 -0.00406 -0.00406 2.99716 D30 0.86724 -0.00006 0.00000 -0.00338 -0.00338 0.86386 D31 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D32 -2.90136 0.00002 0.00000 -0.00197 -0.00197 -2.90332 D33 2.90132 -0.00002 0.00000 0.00199 0.00199 2.90331 D34 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 D35 -0.00020 0.00000 0.00000 0.00019 0.00019 -0.00001 D36 1.78705 0.00011 0.00000 0.00227 0.00227 1.78932 D37 -1.79692 -0.00017 0.00000 -0.00415 -0.00415 -1.80107 D38 1.79670 0.00017 0.00000 0.00437 0.00437 1.80107 D39 -2.69925 0.00028 0.00000 0.00646 0.00646 -2.69279 D40 -0.00003 0.00000 0.00000 0.00004 0.00004 0.00001 D41 -1.78733 -0.00011 0.00000 -0.00196 -0.00196 -1.78929 D42 -0.00009 0.00000 0.00000 0.00013 0.00013 0.00004 D43 2.69913 -0.00028 0.00000 -0.00629 -0.00629 2.69283 Item Value Threshold Converged? Maximum Force 0.000662 0.000450 NO RMS Force 0.000183 0.000300 YES Maximum Displacement 0.019582 0.001800 NO RMS Displacement 0.004943 0.001200 NO Predicted change in Energy=-1.505731D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.932116 -0.259593 -0.000890 2 1 0 -0.982343 -1.339899 -0.113292 3 1 0 -1.282220 0.109840 0.956198 4 6 0 -0.928929 2.615271 -0.000970 5 1 0 -1.279865 2.246662 0.956130 6 1 0 -0.976772 3.695678 -0.113434 7 6 0 -0.032428 0.473205 -0.753393 8 6 0 -0.030870 1.880444 -0.753432 9 1 0 0.538335 -0.037111 -1.527934 10 1 0 0.541034 2.389454 -1.527991 11 6 0 -2.929722 1.872994 -0.781606 12 1 0 -2.796472 2.416056 -1.710472 13 1 0 -3.453272 2.415974 0.000120 14 6 0 -2.931224 0.486989 -0.781542 15 1 0 -3.455986 -0.054777 0.000215 16 1 0 -2.799146 -0.056443 -1.710360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087298 0.000000 3 H 1.084007 1.826329 0.000000 4 C 2.874866 3.957125 2.705212 0.000000 5 H 2.705205 3.754411 2.136823 1.084006 0.000000 6 H 3.957124 5.035580 3.754417 1.087298 1.826330 7 C 1.383001 2.144624 2.148655 2.440963 2.761109 8 C 2.440967 3.418433 2.761114 1.382997 2.148652 9 H 2.131570 2.451721 3.083331 3.394056 3.833021 10 H 3.394062 4.269675 3.833026 2.131567 3.083329 11 C 3.024546 3.815968 2.973708 2.272342 2.425157 12 H 3.682065 4.466458 3.837020 2.539646 3.072387 13 H 3.676261 4.497214 3.308445 2.532198 2.380403 14 C 2.272276 2.753582 2.425118 3.024576 2.973708 15 H 2.532167 2.789862 2.380391 3.676299 3.308458 16 H 2.539559 2.738368 3.072336 3.682089 3.837014 6 7 8 9 10 6 H 0.000000 7 C 3.418431 0.000000 8 C 2.144622 1.407240 0.000000 9 H 4.269670 1.089085 2.144963 0.000000 10 H 2.451720 2.144964 1.089086 2.426566 0.000000 11 C 2.753661 3.217844 2.898999 4.029011 3.587474 12 H 2.738480 3.511497 2.975124 4.143946 3.342597 13 H 2.789908 4.005535 3.545063 4.928033 4.276717 14 C 3.816011 2.898966 3.217850 3.587426 4.029037 15 H 4.497258 3.545058 4.005556 4.276699 4.928067 16 H 4.466501 2.975070 3.511495 3.342519 4.143968 11 12 13 14 15 11 C 0.000000 12 H 1.084189 0.000000 13 H 1.086291 1.832352 0.000000 14 C 1.386006 2.145314 2.145813 0.000000 15 H 2.145809 3.076756 2.470752 1.086292 0.000000 16 H 2.145311 2.472501 3.076763 1.084189 1.832350 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -0.447122 1.437449 0.490097 2 1 0 -0.394515 2.517803 0.379259 3 1 0 -0.126845 1.068409 1.457725 4 6 0 -0.447317 -1.437417 0.490098 5 1 0 -0.126976 -1.068414 1.457718 6 1 0 -0.394845 -2.517777 0.379259 7 6 0 -1.321987 0.703693 -0.290226 8 6 0 -1.322081 -0.703547 -0.290225 9 1 0 -1.868691 1.213390 -1.082331 10 1 0 -1.868865 -1.213176 -1.082319 11 6 0 1.576218 -0.693082 -0.227406 12 1 0 1.472750 -1.236311 -1.159962 13 1 0 2.075539 -1.235493 0.570401 14 6 0 1.576277 0.692924 -0.227382 15 1 0 2.075681 1.235259 0.570426 16 1 0 1.472850 1.236190 -1.159922 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3388491 3.4595695 2.2561250 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9901636225 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 110 RedAO= T EigKep= 2.29D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ml6614\Desktop\Year 3 Computing\Transition states\Exercise 1\opt_TS_wiki_631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000165 -0.000019 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=19629291. 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) = -234.543885358 A.U. after 9 cycles NFock= 9 Conv=0.48D-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 0.000040909 0.000029972 -0.000014926 2 1 -0.000033067 0.000002168 0.000025127 3 1 -0.000004023 -0.000015802 -0.000013530 4 6 0.000038676 -0.000028132 -0.000014807 5 1 -0.000005006 0.000015489 -0.000013597 6 1 -0.000033118 -0.000002003 0.000025065 7 6 0.000051076 0.000004539 -0.000012013 8 6 0.000051891 -0.000006476 -0.000013250 9 1 0.000009435 -0.000007931 0.000016547 10 1 0.000008924 0.000007659 0.000016120 11 6 -0.000048709 -0.000012889 0.000010442 12 1 -0.000022138 -0.000009213 0.000007874 13 1 0.000009014 0.000025671 -0.000017491 14 6 -0.000049617 0.000012872 0.000008082 15 1 0.000010407 -0.000025937 -0.000017023 16 1 -0.000024653 0.000010012 0.000007379 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051891 RMS 0.000022832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000089221 RMS 0.000023140 Search for a saddle point. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.04116 0.00187 0.00604 0.01329 0.01465 Eigenvalues --- 0.01785 0.02004 0.02458 0.03093 0.03228 Eigenvalues --- 0.03263 0.03403 0.04111 0.04759 0.05261 Eigenvalues --- 0.05431 0.05513 0.05699 0.05986 0.06339 Eigenvalues --- 0.06393 0.07365 0.07543 0.11804 0.11937 Eigenvalues --- 0.13145 0.16300 0.17473 0.35097 0.35305 Eigenvalues --- 0.35585 0.35967 0.36380 0.36387 0.36631 Eigenvalues --- 0.36892 0.37001 0.37191 0.37362 0.46912 Eigenvalues --- 0.47130 0.50894 Eigenvectors required to have negative eigenvalues: R4 R8 D43 D39 D16 1 -0.57606 -0.57591 -0.19338 0.19326 0.17381 D3 D17 D4 A9 A5 1 -0.17371 0.14128 -0.14118 0.12091 0.12088 RFO step: Lambda0=5.667820898D-08 Lambda=-4.93793329D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00058453 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05470 0.00000 0.00000 0.00000 0.00000 2.05470 R2 2.04848 -0.00002 0.00000 -0.00003 -0.00003 2.04844 R3 2.61349 0.00003 0.00000 0.00013 0.00013 2.61363 R4 4.29398 0.00006 0.00000 -0.00024 -0.00024 4.29374 R5 2.04848 -0.00002 0.00000 -0.00003 -0.00003 2.04844 R6 2.05470 0.00000 0.00000 0.00000 0.00000 2.05470 R7 2.61349 0.00003 0.00000 0.00014 0.00014 2.61363 R8 4.29410 0.00005 0.00000 -0.00034 -0.00034 4.29377 R9 2.65930 -0.00001 0.00000 -0.00006 -0.00006 2.65924 R10 2.05807 0.00000 0.00000 -0.00002 -0.00002 2.05806 R11 2.05807 0.00000 0.00000 -0.00002 -0.00002 2.05806 R12 2.04882 -0.00001 0.00000 0.00000 0.00000 2.04882 R13 2.05279 0.00000 0.00000 -0.00001 -0.00001 2.05278 R14 2.61917 0.00000 0.00000 0.00012 0.00012 2.61929 R15 2.05279 0.00000 0.00000 -0.00001 -0.00001 2.05278 R16 2.04882 -0.00001 0.00000 -0.00001 -0.00001 2.04882 A1 1.99870 -0.00001 0.00000 -0.00033 -0.00033 1.99837 A2 2.09469 0.00000 0.00000 0.00023 0.00023 2.09492 A3 1.82378 -0.00004 0.00000 -0.00017 -0.00017 1.82360 A4 2.10590 0.00001 0.00000 -0.00010 -0.00010 2.10580 A5 1.47787 -0.00005 0.00000 -0.00031 -0.00031 1.47756 A6 1.78371 0.00009 0.00000 0.00082 0.00082 1.78452 A7 1.99870 -0.00001 0.00000 -0.00034 -0.00034 1.99837 A8 2.10590 0.00001 0.00000 -0.00010 -0.00010 2.10580 A9 1.47785 -0.00005 0.00000 -0.00030 -0.00030 1.47755 A10 2.09469 0.00000 0.00000 0.00022 0.00022 2.09492 A11 1.82380 -0.00004 0.00000 -0.00018 -0.00018 1.82362 A12 1.78368 0.00009 0.00000 0.00084 0.00084 1.78452 A13 2.13010 -0.00003 0.00000 -0.00020 -0.00020 2.12990 A14 2.07101 0.00001 0.00000 0.00006 0.00006 2.07107 A15 2.05779 0.00002 0.00000 0.00021 0.00021 2.05800 A16 2.13010 -0.00003 0.00000 -0.00020 -0.00020 2.12990 A17 2.07101 0.00001 0.00000 0.00005 0.00005 2.07107 A18 2.05779 0.00002 0.00000 0.00020 0.00020 2.05800 A19 1.59328 0.00002 0.00000 0.00062 0.00062 1.59390 A20 1.58466 0.00000 0.00000 -0.00007 -0.00007 1.58459 A21 1.90455 -0.00002 0.00000 -0.00008 -0.00008 1.90448 A22 2.01020 -0.00001 0.00000 -0.00024 -0.00024 2.00996 A23 2.09563 0.00000 0.00000 -0.00023 -0.00023 2.09540 A24 2.09358 0.00001 0.00000 0.00026 0.00026 2.09384 A25 1.90458 -0.00002 0.00000 -0.00010 -0.00010 1.90448 A26 1.58469 0.00000 0.00000 -0.00011 -0.00011 1.58458 A27 1.59326 0.00003 0.00000 0.00064 0.00064 1.59390 A28 2.09357 0.00001 0.00000 0.00027 0.00027 2.09384 A29 2.09562 0.00000 0.00000 -0.00023 -0.00023 2.09540 A30 2.01019 -0.00001 0.00000 -0.00024 -0.00024 2.00996 D1 3.01626 -0.00001 0.00000 0.00003 0.00003 3.01629 D2 0.11469 0.00000 0.00000 -0.00029 -0.00029 0.11440 D3 -0.57727 -0.00002 0.00000 -0.00057 -0.00057 -0.57784 D4 2.80434 -0.00002 0.00000 -0.00089 -0.00089 2.80345 D5 1.01132 -0.00003 0.00000 -0.00047 -0.00047 1.01085 D6 -1.89025 -0.00002 0.00000 -0.00080 -0.00080 -1.89105 D7 -3.05893 -0.00002 0.00000 -0.00036 -0.00036 -3.05929 D8 1.09093 -0.00003 0.00000 -0.00058 -0.00058 1.09036 D9 -0.91977 -0.00002 0.00000 -0.00035 -0.00035 -0.92012 D10 1.23498 0.00000 0.00000 0.00007 0.00007 1.23504 D11 -0.89834 -0.00001 0.00000 -0.00016 -0.00016 -0.89850 D12 -2.90905 0.00001 0.00000 0.00007 0.00007 -2.90898 D13 -0.86384 0.00000 0.00000 0.00021 0.00021 -0.86362 D14 -2.99716 -0.00001 0.00000 -0.00001 -0.00001 -2.99717 D15 1.27532 0.00001 0.00000 0.00022 0.00022 1.27554 D16 0.57725 0.00002 0.00000 0.00059 0.00059 0.57785 D17 -2.80434 0.00001 0.00000 0.00090 0.00090 -2.80344 D18 -3.01626 0.00001 0.00000 -0.00003 -0.00003 -3.01629 D19 -0.11467 0.00000 0.00000 0.00027 0.00027 -0.11440 D20 -1.01130 0.00003 0.00000 0.00047 0.00047 -1.01083 D21 1.89029 0.00002 0.00000 0.00077 0.00077 1.89106 D22 2.90906 -0.00001 0.00000 -0.00010 -0.00010 2.90895 D23 0.89835 0.00001 0.00000 0.00012 0.00012 0.89847 D24 -1.23496 0.00000 0.00000 -0.00011 -0.00011 -1.23507 D25 0.91978 0.00002 0.00000 0.00032 0.00032 0.92010 D26 -1.09093 0.00003 0.00000 0.00054 0.00054 -1.09038 D27 3.05895 0.00002 0.00000 0.00031 0.00031 3.05926 D28 -1.27532 -0.00001 0.00000 -0.00025 -0.00025 -1.27557 D29 2.99716 0.00001 0.00000 -0.00002 -0.00002 2.99714 D30 0.86386 0.00000 0.00000 -0.00026 -0.00026 0.86360 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 -2.90332 0.00001 0.00000 -0.00029 -0.00029 -2.90361 D33 2.90331 -0.00001 0.00000 0.00030 0.00030 2.90361 D34 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 D35 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D36 1.78932 -0.00001 0.00000 -0.00005 -0.00005 1.78927 D37 -1.80107 -0.00002 0.00000 -0.00060 -0.00060 -1.80168 D38 1.80107 0.00002 0.00000 0.00063 0.00063 1.80170 D39 -2.69279 0.00000 0.00000 0.00056 0.00056 -2.69223 D40 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 D41 -1.78929 0.00001 0.00000 0.00004 0.00004 -1.78925 D42 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00001 D43 2.69283 0.00000 0.00000 -0.00059 -0.00059 2.69225 Item Value Threshold Converged? Maximum Force 0.000089 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.002235 0.001800 NO RMS Displacement 0.000584 0.001200 YES Predicted change in Energy=-2.185559D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.932172 -0.259385 -0.001319 2 1 0 -0.982657 -1.339710 -0.113413 3 1 0 -1.282326 0.110066 0.955725 4 6 0 -0.929007 2.615053 -0.001417 5 1 0 -1.279975 2.246445 0.955653 6 1 0 -0.977107 3.695480 -0.113587 7 6 0 -0.031878 0.473214 -0.753421 8 6 0 -0.030327 1.880421 -0.753467 9 1 0 0.539518 -0.037297 -1.527354 10 1 0 0.542196 2.389621 -1.527432 11 6 0 -2.929961 1.873034 -0.781363 12 1 0 -2.797564 2.415896 -1.710466 13 1 0 -3.453155 2.416244 0.000433 14 6 0 -2.931475 0.486964 -0.781325 15 1 0 -3.455857 -0.055063 0.000497 16 1 0 -2.800250 -0.056239 -1.710395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087298 0.000000 3 H 1.083989 1.826118 0.000000 4 C 2.874440 3.956713 2.704795 0.000000 5 H 2.704800 3.753906 2.136380 1.083989 0.000000 6 H 3.956713 5.035193 3.753902 1.087298 1.826118 7 C 1.383072 2.144828 2.148645 2.440866 2.760983 8 C 2.440865 3.418457 2.760977 1.383072 2.148647 9 H 2.131661 2.452045 3.083263 3.394114 3.832930 10 H 3.394114 4.269957 3.832925 2.131661 3.083263 11 C 3.024374 3.815740 2.973253 2.272164 2.424689 12 H 3.682119 4.466436 3.836844 2.540082 3.072455 13 H 3.676187 4.497056 3.308103 2.531966 2.379914 14 C 2.272147 2.753313 2.424682 3.024384 2.973267 15 H 2.531942 2.789267 2.379909 3.676207 3.308130 16 H 2.540064 2.738849 3.072449 3.682113 3.836847 6 7 8 9 10 6 H 0.000000 7 C 3.418456 0.000000 8 C 2.144825 1.407208 0.000000 9 H 4.269955 1.089076 2.145057 0.000000 10 H 2.452041 2.145057 1.089076 2.426920 0.000000 11 C 2.753339 3.218565 2.899778 4.030280 3.588782 12 H 2.738872 3.512687 2.976606 4.145818 3.344875 13 H 2.789311 4.006095 3.545592 4.929040 4.277605 14 C 3.815757 2.899763 3.218564 3.588760 4.030281 15 H 4.497087 3.545574 4.006097 4.277577 4.929043 16 H 4.466434 2.976576 3.512668 3.344834 4.145799 11 12 13 14 15 11 C 0.000000 12 H 1.084186 0.000000 13 H 1.086285 1.832204 0.000000 14 C 1.386071 2.145231 2.146024 0.000000 15 H 2.146026 3.076749 2.471309 1.086285 0.000000 16 H 2.145231 2.472136 3.076749 1.084186 1.832204 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -0.446987 1.437222 0.489790 2 1 0 -0.394196 2.517598 0.379256 3 1 0 -0.126490 1.068182 1.457325 4 6 0 -0.447037 -1.437218 0.489783 5 1 0 -0.126525 -1.068198 1.457321 6 1 0 -0.394288 -2.517595 0.379241 7 6 0 -1.322563 0.703624 -0.290010 8 6 0 -1.322589 -0.703585 -0.290011 9 1 0 -1.870066 1.213490 -1.081442 10 1 0 -1.870113 -1.213429 -1.081443 11 6 0 1.576493 -0.693054 -0.227350 12 1 0 1.473760 -1.236090 -1.160097 13 1 0 2.075606 -1.235673 0.570439 14 6 0 1.576503 0.693016 -0.227355 15 1 0 2.075629 1.235637 0.570424 16 1 0 1.473767 1.236046 -1.160106 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3400348 3.4584468 2.2556440 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9832141540 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 110 RedAO= T EigKep= 2.28D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ml6614\Desktop\Year 3 Computing\Transition states\Exercise 1\opt_TS_wiki_631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 -0.000051 -0.000021 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=19629291. 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) = -234.543885615 A.U. after 8 cycles NFock= 8 Conv=0.30D-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 0.000004328 0.000009392 -0.000003168 2 1 -0.000008583 0.000000381 0.000002301 3 1 -0.000003958 0.000002776 -0.000003643 4 6 0.000004870 -0.000009300 -0.000003184 5 1 -0.000004159 -0.000002924 -0.000003935 6 1 -0.000008984 -0.000000390 0.000002352 7 6 0.000009628 -0.000005332 0.000000303 8 6 0.000008669 0.000005266 0.000000035 9 1 0.000000965 -0.000000590 0.000001215 10 1 0.000000865 0.000000559 0.000001116 11 6 -0.000007929 -0.000001872 0.000002702 12 1 0.000000504 -0.000003496 0.000000760 13 1 0.000005776 0.000004621 0.000000081 14 6 -0.000007250 0.000001743 0.000002363 15 1 0.000005516 -0.000004416 0.000000191 16 1 -0.000000256 0.000003582 0.000000510 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009628 RMS 0.000004509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019722 RMS 0.000004868 Search for a saddle point. Step number 5 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.03976 0.00188 0.00605 0.01426 0.01465 Eigenvalues --- 0.01778 0.02004 0.02458 0.03141 0.03216 Eigenvalues --- 0.03229 0.03403 0.04144 0.04758 0.05004 Eigenvalues --- 0.05431 0.05513 0.05632 0.05949 0.06359 Eigenvalues --- 0.06393 0.07337 0.07543 0.11804 0.11924 Eigenvalues --- 0.13145 0.15889 0.17472 0.35100 0.35305 Eigenvalues --- 0.35599 0.35967 0.36380 0.36389 0.36635 Eigenvalues --- 0.36892 0.37001 0.37191 0.37362 0.46903 Eigenvalues --- 0.47130 0.50882 Eigenvectors required to have negative eigenvalues: R4 R8 D43 D39 D3 1 -0.58272 -0.58190 -0.18455 0.18397 -0.17251 D16 D4 D17 R14 A5 1 0.17150 -0.12916 0.12869 0.11657 0.11646 RFO step: Lambda0=1.169569996D-11 Lambda=-2.57485763D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00013952 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05470 0.00000 0.00000 0.00000 0.00000 2.05469 R2 2.04844 0.00000 0.00000 -0.00001 -0.00001 2.04844 R3 2.61363 0.00000 0.00000 0.00000 0.00000 2.61363 R4 4.29374 0.00000 0.00000 -0.00006 -0.00006 4.29368 R5 2.04844 0.00000 0.00000 -0.00001 -0.00001 2.04844 R6 2.05470 0.00000 0.00000 0.00000 0.00000 2.05469 R7 2.61363 0.00000 0.00000 0.00000 0.00000 2.61363 R8 4.29377 0.00000 0.00000 -0.00006 -0.00006 4.29371 R9 2.65924 0.00000 0.00000 0.00002 0.00002 2.65926 R10 2.05806 0.00000 0.00000 0.00000 0.00000 2.05805 R11 2.05806 0.00000 0.00000 0.00000 0.00000 2.05805 R12 2.04882 0.00000 0.00000 0.00000 0.00000 2.04881 R13 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R14 2.61929 -0.00001 0.00000 -0.00001 -0.00001 2.61928 R15 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R16 2.04882 0.00000 0.00000 0.00000 0.00000 2.04881 A1 1.99837 0.00000 0.00000 -0.00004 -0.00004 1.99833 A2 2.09492 0.00000 0.00000 0.00009 0.00009 2.09501 A3 1.82360 -0.00001 0.00000 -0.00011 -0.00011 1.82349 A4 2.10580 0.00000 0.00000 -0.00003 -0.00003 2.10577 A5 1.47756 -0.00001 0.00000 -0.00014 -0.00014 1.47743 A6 1.78452 0.00002 0.00000 0.00018 0.00018 1.78470 A7 1.99837 0.00000 0.00000 -0.00004 -0.00004 1.99833 A8 2.10580 0.00000 0.00000 -0.00003 -0.00003 2.10577 A9 1.47755 -0.00001 0.00000 -0.00014 -0.00014 1.47742 A10 2.09492 0.00000 0.00000 0.00009 0.00009 2.09501 A11 1.82362 -0.00001 0.00000 -0.00012 -0.00012 1.82349 A12 1.78452 0.00002 0.00000 0.00018 0.00018 1.78470 A13 2.12990 -0.00001 0.00000 -0.00007 -0.00007 2.12982 A14 2.07107 0.00000 0.00000 0.00004 0.00004 2.07111 A15 2.05800 0.00000 0.00000 0.00004 0.00004 2.05804 A16 2.12990 -0.00001 0.00000 -0.00007 -0.00007 2.12983 A17 2.07107 0.00000 0.00000 0.00004 0.00004 2.07111 A18 2.05800 0.00000 0.00000 0.00004 0.00004 2.05804 A19 1.59390 0.00000 0.00000 0.00008 0.00008 1.59398 A20 1.58459 0.00000 0.00000 -0.00012 -0.00012 1.58447 A21 1.90448 0.00000 0.00000 -0.00003 -0.00003 1.90445 A22 2.00996 0.00000 0.00000 -0.00001 -0.00001 2.00995 A23 2.09540 0.00000 0.00000 -0.00005 -0.00005 2.09535 A24 2.09384 0.00000 0.00000 0.00009 0.00009 2.09393 A25 1.90448 0.00000 0.00000 -0.00003 -0.00003 1.90445 A26 1.58458 0.00000 0.00000 -0.00012 -0.00012 1.58446 A27 1.59390 0.00000 0.00000 0.00010 0.00010 1.59400 A28 2.09384 0.00000 0.00000 0.00009 0.00009 2.09393 A29 2.09540 0.00000 0.00000 -0.00005 -0.00005 2.09534 A30 2.00996 0.00000 0.00000 -0.00001 -0.00001 2.00994 D1 3.01629 0.00000 0.00000 -0.00004 -0.00004 3.01625 D2 0.11440 0.00000 0.00000 -0.00011 -0.00011 0.11429 D3 -0.57784 0.00000 0.00000 -0.00001 -0.00001 -0.57785 D4 2.80345 0.00000 0.00000 -0.00008 -0.00008 2.80337 D5 1.01085 -0.00001 0.00000 -0.00007 -0.00007 1.01078 D6 -1.89105 0.00000 0.00000 -0.00014 -0.00014 -1.89119 D7 -3.05929 -0.00001 0.00000 -0.00013 -0.00013 -3.05942 D8 1.09036 0.00000 0.00000 -0.00017 -0.00017 1.09019 D9 -0.92012 0.00000 0.00000 -0.00016 -0.00016 -0.92028 D10 1.23504 0.00000 0.00000 -0.00006 -0.00006 1.23499 D11 -0.89850 0.00000 0.00000 -0.00009 -0.00009 -0.89859 D12 -2.90898 0.00000 0.00000 -0.00008 -0.00008 -2.90906 D13 -0.86362 0.00000 0.00000 0.00000 0.00000 -0.86362 D14 -2.99717 0.00000 0.00000 -0.00004 -0.00004 -2.99720 D15 1.27554 0.00000 0.00000 -0.00002 -0.00002 1.27552 D16 0.57785 0.00000 0.00000 0.00000 0.00000 0.57785 D17 -2.80344 0.00000 0.00000 0.00007 0.00007 -2.80337 D18 -3.01629 0.00000 0.00000 0.00004 0.00004 -3.01625 D19 -0.11440 0.00000 0.00000 0.00011 0.00011 -0.11428 D20 -1.01083 0.00000 0.00000 0.00006 0.00006 -1.01077 D21 1.89106 0.00000 0.00000 0.00013 0.00013 1.89120 D22 2.90895 0.00000 0.00000 0.00007 0.00007 2.90902 D23 0.89847 0.00000 0.00000 0.00008 0.00008 0.89855 D24 -1.23507 0.00000 0.00000 0.00004 0.00004 -1.23503 D25 0.92010 0.00000 0.00000 0.00014 0.00014 0.92024 D26 -1.09038 0.00000 0.00000 0.00016 0.00016 -1.09023 D27 3.05926 0.00001 0.00000 0.00012 0.00012 3.05938 D28 -1.27557 0.00000 0.00000 0.00001 0.00001 -1.27556 D29 2.99714 0.00000 0.00000 0.00002 0.00002 2.99716 D30 0.86360 0.00000 0.00000 -0.00002 -0.00002 0.86358 D31 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D32 -2.90361 0.00000 0.00000 -0.00006 -0.00006 -2.90367 D33 2.90361 0.00000 0.00000 0.00007 0.00007 2.90368 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 D36 1.78927 -0.00001 0.00000 -0.00012 -0.00012 1.78915 D37 -1.80168 0.00000 0.00000 -0.00006 -0.00006 -1.80174 D38 1.80170 0.00000 0.00000 0.00007 0.00007 1.80177 D39 -2.69223 0.00000 0.00000 -0.00006 -0.00006 -2.69229 D40 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 D41 -1.78925 0.00001 0.00000 0.00014 0.00014 -1.78911 D42 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 D43 2.69225 0.00000 0.00000 0.00007 0.00007 2.69231 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000439 0.001800 YES RMS Displacement 0.000140 0.001200 YES Predicted change in Energy=-1.286842D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0873 -DE/DX = 0.0 ! ! R2 R(1,3) 1.084 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3831 -DE/DX = 0.0 ! ! R4 R(1,14) 2.2721 -DE/DX = 0.0 ! ! R5 R(4,5) 1.084 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0873 -DE/DX = 0.0 ! ! R7 R(4,8) 1.3831 -DE/DX = 0.0 ! ! R8 R(4,11) 2.2722 -DE/DX = 0.0 ! ! R9 R(7,8) 1.4072 -DE/DX = 0.0 ! ! R10 R(7,9) 1.0891 -DE/DX = 0.0 ! ! R11 R(8,10) 1.0891 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0842 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0863 -DE/DX = 0.0 ! ! R14 R(11,14) 1.3861 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0863 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0842 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.498 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.0301 -DE/DX = 0.0 ! ! A3 A(2,1,14) 104.4848 -DE/DX = 0.0 ! ! A4 A(3,1,7) 120.6535 -DE/DX = 0.0 ! ! A5 A(3,1,14) 84.6581 -DE/DX = 0.0 ! ! A6 A(7,1,14) 102.2456 -DE/DX = 0.0 ! ! A7 A(5,4,6) 114.498 -DE/DX = 0.0 ! ! A8 A(5,4,8) 120.6536 -DE/DX = 0.0 ! ! A9 A(5,4,11) 84.6577 -DE/DX = 0.0 ! ! A10 A(6,4,8) 120.0299 -DE/DX = 0.0 ! ! A11 A(6,4,11) 104.4855 -DE/DX = 0.0 ! ! A12 A(8,4,11) 102.2456 -DE/DX = 0.0 ! ! A13 A(1,7,8) 122.0341 -DE/DX = 0.0 ! ! A14 A(1,7,9) 118.6634 -DE/DX = 0.0 ! ! A15 A(8,7,9) 117.9146 -DE/DX = 0.0 ! ! A16 A(4,8,7) 122.0342 -DE/DX = 0.0 ! ! A17 A(4,8,10) 118.6633 -DE/DX = 0.0 ! ! A18 A(7,8,10) 117.9145 -DE/DX = 0.0 ! ! A19 A(4,11,12) 91.3239 -DE/DX = 0.0 ! ! A20 A(4,11,13) 90.7905 -DE/DX = 0.0 ! ! A21 A(4,11,14) 109.1184 -DE/DX = 0.0 ! ! A22 A(12,11,13) 115.162 -DE/DX = 0.0 ! ! A23 A(12,11,14) 120.0574 -DE/DX = 0.0 ! ! A24 A(13,11,14) 119.968 -DE/DX = 0.0 ! ! A25 A(1,14,11) 109.1187 -DE/DX = 0.0 ! ! A26 A(1,14,15) 90.79 -DE/DX = 0.0 ! ! A27 A(1,14,16) 91.3236 -DE/DX = 0.0 ! ! A28 A(11,14,15) 119.9683 -DE/DX = 0.0 ! ! A29 A(11,14,16) 120.0574 -DE/DX = 0.0 ! ! A30 A(15,14,16) 115.162 -DE/DX = 0.0 ! ! D1 D(2,1,7,8) 172.8209 -DE/DX = 0.0 ! ! D2 D(2,1,7,9) 6.5544 -DE/DX = 0.0 ! ! D3 D(3,1,7,8) -33.1078 -DE/DX = 0.0 ! ! D4 D(3,1,7,9) 160.6257 -DE/DX = 0.0 ! ! D5 D(14,1,7,8) 57.9173 -DE/DX = 0.0 ! ! D6 D(14,1,7,9) -108.3492 -DE/DX = 0.0 ! ! D7 D(2,1,14,11) -175.2842 -DE/DX = 0.0 ! ! D8 D(2,1,14,15) 62.4727 -DE/DX = 0.0 ! ! D9 D(2,1,14,16) -52.7192 -DE/DX = 0.0 ! ! D10 D(3,1,14,11) 70.7628 -DE/DX = 0.0 ! ! D11 D(3,1,14,15) -51.4802 -DE/DX = 0.0 ! ! D12 D(3,1,14,16) -166.6721 -DE/DX = 0.0 ! ! D13 D(7,1,14,11) -49.4821 -DE/DX = 0.0 ! ! D14 D(7,1,14,15) -171.7251 -DE/DX = 0.0 ! ! D15 D(7,1,14,16) 73.083 -DE/DX = 0.0 ! ! D16 D(5,4,8,7) 33.1083 -DE/DX = 0.0 ! ! D17 D(5,4,8,10) -160.6254 -DE/DX = 0.0 ! ! D18 D(6,4,8,7) -172.8207 -DE/DX = 0.0 ! ! D19 D(6,4,8,10) -6.5544 -DE/DX = 0.0 ! ! D20 D(11,4,8,7) -57.9163 -DE/DX = 0.0 ! ! D21 D(11,4,8,10) 108.35 -DE/DX = 0.0 ! ! D22 D(5,4,11,12) 166.6706 -DE/DX = 0.0 ! ! D23 D(5,4,11,13) 51.4786 -DE/DX = 0.0 ! ! D24 D(5,4,11,14) -70.7643 -DE/DX = 0.0 ! ! D25 D(6,4,11,12) 52.7177 -DE/DX = 0.0 ! ! D26 D(6,4,11,13) -62.4742 -DE/DX = 0.0 ! ! D27 D(6,4,11,14) 175.2828 -DE/DX = 0.0 ! ! D28 D(8,4,11,12) -73.0845 -DE/DX = 0.0 ! ! D29 D(8,4,11,13) 171.7235 -DE/DX = 0.0 ! ! D30 D(8,4,11,14) 49.4806 -DE/DX = 0.0 ! ! D31 D(1,7,8,4) -0.0003 -DE/DX = 0.0 ! ! D32 D(1,7,8,10) -166.3647 -DE/DX = 0.0 ! ! D33 D(9,7,8,4) 166.3643 -DE/DX = 0.0 ! ! D34 D(9,7,8,10) -0.0001 -DE/DX = 0.0 ! ! D35 D(4,11,14,1) 0.0007 -DE/DX = 0.0 ! ! D36 D(4,11,14,15) 102.5175 -DE/DX = 0.0 ! ! D37 D(4,11,14,16) -103.2284 -DE/DX = 0.0 ! ! D38 D(12,11,14,1) 103.2299 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) -154.2533 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) 0.0008 -DE/DX = 0.0 ! ! D41 D(13,11,14,1) -102.5164 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) 0.0004 -DE/DX = 0.0 ! ! D43 D(13,11,14,16) 154.2544 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.932172 -0.259385 -0.001319 2 1 0 -0.982657 -1.339710 -0.113413 3 1 0 -1.282326 0.110066 0.955725 4 6 0 -0.929007 2.615053 -0.001417 5 1 0 -1.279975 2.246445 0.955653 6 1 0 -0.977107 3.695480 -0.113587 7 6 0 -0.031878 0.473214 -0.753421 8 6 0 -0.030327 1.880421 -0.753467 9 1 0 0.539518 -0.037297 -1.527354 10 1 0 0.542196 2.389621 -1.527432 11 6 0 -2.929961 1.873034 -0.781363 12 1 0 -2.797564 2.415896 -1.710466 13 1 0 -3.453155 2.416244 0.000433 14 6 0 -2.931475 0.486964 -0.781325 15 1 0 -3.455857 -0.055063 0.000497 16 1 0 -2.800250 -0.056239 -1.710395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087298 0.000000 3 H 1.083989 1.826118 0.000000 4 C 2.874440 3.956713 2.704795 0.000000 5 H 2.704800 3.753906 2.136380 1.083989 0.000000 6 H 3.956713 5.035193 3.753902 1.087298 1.826118 7 C 1.383072 2.144828 2.148645 2.440866 2.760983 8 C 2.440865 3.418457 2.760977 1.383072 2.148647 9 H 2.131661 2.452045 3.083263 3.394114 3.832930 10 H 3.394114 4.269957 3.832925 2.131661 3.083263 11 C 3.024374 3.815740 2.973253 2.272164 2.424689 12 H 3.682119 4.466436 3.836844 2.540082 3.072455 13 H 3.676187 4.497056 3.308103 2.531966 2.379914 14 C 2.272147 2.753313 2.424682 3.024384 2.973267 15 H 2.531942 2.789267 2.379909 3.676207 3.308130 16 H 2.540064 2.738849 3.072449 3.682113 3.836847 6 7 8 9 10 6 H 0.000000 7 C 3.418456 0.000000 8 C 2.144825 1.407208 0.000000 9 H 4.269955 1.089076 2.145057 0.000000 10 H 2.452041 2.145057 1.089076 2.426920 0.000000 11 C 2.753339 3.218565 2.899778 4.030280 3.588782 12 H 2.738872 3.512687 2.976606 4.145818 3.344875 13 H 2.789311 4.006095 3.545592 4.929040 4.277605 14 C 3.815757 2.899763 3.218564 3.588760 4.030281 15 H 4.497087 3.545574 4.006097 4.277577 4.929043 16 H 4.466434 2.976576 3.512668 3.344834 4.145799 11 12 13 14 15 11 C 0.000000 12 H 1.084186 0.000000 13 H 1.086285 1.832204 0.000000 14 C 1.386071 2.145231 2.146024 0.000000 15 H 2.146026 3.076749 2.471309 1.086285 0.000000 16 H 2.145231 2.472136 3.076749 1.084186 1.832204 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -0.446987 1.437222 0.489790 2 1 0 -0.394196 2.517598 0.379256 3 1 0 -0.126490 1.068182 1.457325 4 6 0 -0.447037 -1.437218 0.489783 5 1 0 -0.126525 -1.068198 1.457321 6 1 0 -0.394288 -2.517595 0.379241 7 6 0 -1.322563 0.703624 -0.290010 8 6 0 -1.322589 -0.703585 -0.290011 9 1 0 -1.870066 1.213490 -1.081442 10 1 0 -1.870113 -1.213429 -1.081443 11 6 0 1.576493 -0.693054 -0.227350 12 1 0 1.473760 -1.236090 -1.160097 13 1 0 2.075606 -1.235673 0.570439 14 6 0 1.576503 0.693016 -0.227355 15 1 0 2.075629 1.235637 0.570424 16 1 0 1.473767 1.236046 -1.160106 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3400348 3.4584468 2.2556440 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18531 -10.18529 -10.18097 -10.18038 -10.17570 Alpha occ. eigenvalues -- -10.17520 -0.80026 -0.73931 -0.71080 -0.61714 Alpha occ. eigenvalues -- -0.57581 -0.51485 -0.48499 -0.45841 -0.42155 Alpha occ. eigenvalues -- -0.40123 -0.39990 -0.36125 -0.35004 -0.33746 Alpha occ. eigenvalues -- -0.33509 -0.22110 -0.21892 Alpha virt. eigenvalues -- -0.00860 0.01958 0.09611 0.10981 0.12510 Alpha virt. eigenvalues -- 0.14390 0.14674 0.15217 0.17259 0.20353 Alpha virt. eigenvalues -- 0.20553 0.23971 0.25002 0.29347 0.32424 Alpha virt. eigenvalues -- 0.36490 0.43182 0.46604 0.50501 0.52390 Alpha virt. eigenvalues -- 0.55561 0.57712 0.58426 0.61581 0.62705 Alpha virt. eigenvalues -- 0.64308 0.65793 0.67246 0.67542 0.73026 Alpha virt. eigenvalues -- 0.74528 0.82101 0.85457 0.86438 0.86460 Alpha virt. eigenvalues -- 0.86721 0.88481 0.89386 0.93857 0.95406 Alpha virt. eigenvalues -- 0.96127 0.98968 1.00751 1.05971 1.07044 Alpha virt. eigenvalues -- 1.11173 1.16085 1.23220 1.28852 1.38670 Alpha virt. eigenvalues -- 1.39796 1.49552 1.52971 1.60928 1.61228 Alpha virt. eigenvalues -- 1.73961 1.76501 1.82972 1.92168 1.93227 Alpha virt. eigenvalues -- 1.96108 1.97577 1.99286 2.03561 2.05345 Alpha virt. eigenvalues -- 2.09033 2.13053 2.19524 2.19777 2.25200 Alpha virt. eigenvalues -- 2.27781 2.27832 2.43192 2.52853 2.57660 Alpha virt. eigenvalues -- 2.60457 2.60923 2.67120 2.70070 2.87021 Alpha virt. eigenvalues -- 3.05002 4.12015 4.22897 4.27925 4.28743 Alpha virt. eigenvalues -- 4.43253 4.53693 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18531 -10.18529 -10.18097 -10.18038 -10.17570 1 1 C 1S 0.70867 0.69486 -0.00015 0.00018 -0.02228 2 2S 0.03587 0.03462 -0.00042 0.00065 -0.00140 3 2PX 0.00024 0.00010 -0.00003 0.00000 0.00021 4 2PY -0.00024 0.00000 0.00007 -0.00006 0.00012 5 2PZ -0.00001 -0.00006 0.00002 0.00002 0.00014 6 3S -0.01458 -0.01056 0.00173 -0.00309 0.00303 7 3PX -0.00018 -0.00004 0.00078 -0.00083 -0.00093 8 3PY 0.00250 0.00035 -0.00063 0.00113 -0.00076 9 3PZ 0.00059 0.00052 -0.00021 0.00040 -0.00067 10 4XX -0.00644 -0.00655 0.00001 -0.00001 0.00005 11 4YY -0.00626 -0.00635 -0.00014 0.00018 0.00015 12 4ZZ -0.00634 -0.00640 -0.00012 0.00016 0.00010 13 4XY 0.00013 0.00012 -0.00008 0.00012 -0.00003 14 4XZ 0.00011 0.00018 -0.00004 0.00005 -0.00008 15 4YZ -0.00004 0.00000 0.00005 -0.00007 -0.00004 16 2 H 1S -0.00017 -0.00015 -0.00003 0.00003 -0.00004 17 2S 0.00128 0.00185 0.00002 0.00004 0.00005 18 3 H 1S 0.00018 -0.00010 -0.00016 0.00023 -0.00006 19 2S 0.00265 0.00160 -0.00021 0.00029 -0.00003 20 4 C 1S -0.69503 0.70851 -0.00015 -0.00018 -0.02228 21 2S -0.03519 0.03531 -0.00042 -0.00065 -0.00140 22 2PX -0.00024 0.00010 -0.00003 0.00000 0.00021 23 2PY -0.00024 0.00000 -0.00007 -0.00006 -0.00012 24 2PZ 0.00001 -0.00006 0.00002 -0.00002 0.00014 25 3S 0.01437 -0.01084 0.00173 0.00309 0.00303 26 3PX 0.00018 -0.00004 0.00078 0.00083 -0.00093 27 3PY 0.00249 -0.00040 0.00063 0.00113 0.00076 28 3PZ -0.00058 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0.00003 108 2S -0.00036 -0.00035 0.00190 -0.00190 0.00031 109 16 H 1S -0.00028 -0.00013 -0.00016 -0.00005 -0.00011 110 2S -0.00024 -0.00018 0.00187 -0.00182 -0.00006 6 7 8 9 10 O O O O O Eigenvalues -- -10.17520 -0.80026 -0.73931 -0.71080 -0.61714 1 1 C 1S -0.02130 -0.08947 0.01304 -0.12989 -0.10559 2 2S -0.00122 0.16889 -0.02581 0.25187 0.20956 3 2PX 0.00014 -0.03875 0.03402 -0.04388 0.02457 4 2PY 0.00008 -0.04434 0.01086 -0.00920 0.04438 5 2PZ 0.00009 -0.02994 0.01187 -0.02711 0.05891 6 3S 0.00448 0.13540 -0.01874 0.22827 0.19632 7 3PX -0.00096 -0.00221 0.00886 -0.00242 0.01350 8 3PY -0.00145 -0.01392 0.00222 -0.00111 0.01589 9 3PZ -0.00061 -0.00217 0.00057 0.00185 0.01917 10 4XX -0.00002 -0.00415 0.00124 -0.00657 -0.00921 11 4YY 0.00004 0.00148 -0.00058 0.00060 0.00260 12 4ZZ 0.00008 -0.00133 -0.00006 -0.00113 -0.00082 13 4XY -0.00005 0.00440 -0.00300 0.00357 -0.00212 14 4XZ -0.00017 0.00660 -0.00251 0.00810 0.00290 15 4YZ -0.00007 0.00184 -0.00102 -0.00086 -0.00706 16 2 H 1S 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0.00117 0.02417 110 2S 0.00407 -0.00126 0.01755 0.00073 0.01360 96 97 98 99 100 96 2PZ 0.40273 97 3S 0.00000 0.26809 98 3PX 0.00000 0.00000 0.15515 99 3PY 0.00000 0.00000 0.00000 0.05868 100 3PZ 0.09674 0.00000 0.00000 0.00000 0.07838 101 4XX 0.00000 -0.00720 0.00000 0.00000 0.00000 102 4YY 0.00000 -0.00088 0.00000 0.00000 0.00000 103 4ZZ 0.00000 0.00263 0.00000 0.00000 0.00000 104 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 105 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 15 H 1S 0.05379 0.04198 0.01135 0.01236 0.02803 108 2S 0.03389 0.02371 0.01337 0.00977 0.02671 109 16 H 1S 0.07255 0.04227 0.00033 0.01428 0.03960 110 2S 0.04452 0.02440 0.00020 0.01158 0.03909 101 102 103 104 105 101 4XX 0.00097 102 4YY 0.00001 0.00063 103 4ZZ 0.00002 -0.00011 0.00100 104 4XY 0.00000 0.00000 0.00000 0.00077 105 4XZ 0.00000 0.00000 0.00000 0.00000 0.00045 106 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 15 H 1S -0.00028 -0.00077 0.00124 0.00090 0.00182 108 2S 0.00051 -0.00108 0.00099 0.00017 0.00031 109 16 H 1S -0.00087 -0.00075 0.00356 0.00003 0.00003 110 2S -0.00119 -0.00104 0.00296 0.00002 -0.00001 106 107 108 109 110 106 4YZ 0.00153 107 15 H 1S 0.00240 0.21374 108 2S 0.00057 0.10797 0.14098 109 16 H 1S 0.00326 -0.00052 -0.00845 0.21341 110 2S 0.00069 -0.00814 -0.02525 0.10436 0.13119 Gross orbital populations: 1 1 1 C 1S 1.99218 2 2S 0.70172 3 2PX 0.60046 4 2PY 0.73022 5 2PZ 0.69996 6 3S 0.62304 7 3PX 0.37682 8 3PY 0.28780 9 3PZ 0.31366 10 4XX -0.01613 11 4YY 0.01096 12 4ZZ 0.00287 13 4XY 0.00384 14 4XZ 0.00452 15 4YZ 0.00496 16 2 H 1S 0.53023 17 2S 0.32949 18 3 H 1S 0.53077 19 2S 0.31341 20 4 C 1S 1.99218 21 2S 0.70172 22 2PX 0.60046 23 2PY 0.73022 24 2PZ 0.69996 25 3S 0.62304 26 3PX 0.37682 27 3PY 0.28780 28 3PZ 0.31366 29 4XX -0.01613 30 4YY 0.01096 31 4ZZ 0.00287 32 4XY 0.00384 33 4XZ 0.00452 34 4YZ 0.00496 35 5 H 1S 0.53077 36 2S 0.31341 37 6 H 1S 0.53023 38 2S 0.32949 39 7 C 1S 1.99185 40 2S 0.70935 41 2PX 0.64241 42 2PY 0.75039 43 2PZ 0.67937 44 3S 0.49130 45 3PX 0.32132 46 3PY 0.19554 47 3PZ 0.29023 48 4XX -0.01238 49 4YY 0.00187 50 4ZZ -0.00540 51 4XY 0.00867 52 4XZ 0.00528 53 4YZ 0.00989 54 8 C 1S 1.99185 55 2S 0.70935 56 2PX 0.64241 57 2PY 0.75039 58 2PZ 0.67937 59 3S 0.49130 60 3PX 0.32132 61 3PY 0.19553 62 3PZ 0.29023 63 4XX -0.01238 64 4YY 0.00187 65 4ZZ -0.00540 66 4XY 0.00867 67 4XZ 0.00528 68 4YZ 0.00989 69 9 H 1S 0.53357 70 2S 0.34595 71 10 H 1S 0.53357 72 2S 0.34595 73 11 C 1S 1.99209 74 2S 0.69808 75 2PX 0.57339 76 2PY 0.74476 77 2PZ 0.71319 78 3S 0.60741 79 3PX 0.41474 80 3PY 0.22770 81 3PZ 0.31604 82 4XX -0.02015 83 4YY 0.00176 84 4ZZ 0.00727 85 4XY 0.00611 86 4XZ 0.00290 87 4YZ 0.01224 88 12 H 1S 0.52903 89 2S 0.31873 90 13 H 1S 0.52921 91 2S 0.32549 92 14 C 1S 1.99209 93 2S 0.69808 94 2PX 0.57339 95 2PY 0.74476 96 2PZ 0.71319 97 3S 0.60741 98 3PX 0.41474 99 3PY 0.22770 100 3PZ 0.31604 101 4XX -0.02015 102 4YY 0.00176 103 4ZZ 0.00727 104 4XY 0.00611 105 4XZ 0.00290 106 4YZ 0.01224 107 15 H 1S 0.52921 108 2S 0.32549 109 16 H 1S 0.52903 110 2S 0.31873 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.097542 0.362287 0.370661 -0.030612 0.005838 0.000390 2 H 0.362287 0.573309 -0.043161 0.000390 -0.000092 -0.000007 3 H 0.370661 -0.043161 0.564548 0.005838 0.005138 -0.000092 4 C -0.030612 0.000390 0.005838 5.097539 0.370661 0.362287 5 H 0.005838 -0.000092 0.005138 0.370661 0.564548 -0.043161 6 H 0.000390 -0.000007 -0.000092 0.362287 -0.043161 0.573309 7 C 0.564508 -0.026899 -0.029618 -0.043039 -0.013395 0.005466 8 C -0.043039 0.005466 -0.013396 0.564508 -0.029618 -0.026899 9 H -0.059617 -0.007310 0.005452 0.006653 -0.000012 -0.000159 10 H 0.006653 -0.000159 -0.000012 -0.059617 0.005452 -0.007310 11 C -0.014198 0.000937 -0.006334 0.090641 -0.013430 -0.004595 12 H 0.000601 -0.000023 -0.000001 -0.007010 0.000917 -0.000779 13 H 0.000868 -0.000025 0.000433 -0.008624 -0.002766 0.000387 14 C 0.090641 -0.004596 -0.013431 -0.014197 -0.006334 0.000937 15 H -0.008624 0.000387 -0.002766 0.000868 0.000433 -0.000025 16 H -0.007011 -0.000779 0.000918 0.000601 -0.000001 -0.000023 7 8 9 10 11 12 1 C 0.564508 -0.043039 -0.059617 0.006653 -0.014198 0.000601 2 H -0.026899 0.005466 -0.007310 -0.000159 0.000937 -0.000023 3 H -0.029618 -0.013396 0.005452 -0.000012 -0.006334 -0.000001 4 C -0.043039 0.564508 0.006653 -0.059617 0.090641 -0.007010 5 H -0.013395 -0.029618 -0.000012 0.005452 -0.013430 0.000917 6 H 0.005466 -0.026899 -0.000159 -0.007310 -0.004595 -0.000779 7 C 4.789080 0.546476 0.369500 -0.045290 -0.022235 0.000448 8 C 0.546476 4.789080 -0.045290 0.369500 -0.013624 -0.002515 9 H 0.369500 -0.045290 0.617450 -0.008003 -0.000100 -0.000006 10 H -0.045290 0.369500 -0.008003 0.617450 0.000600 0.000400 11 C -0.022235 -0.013624 -0.000100 0.000600 5.023115 0.382184 12 H 0.000448 -0.002515 -0.000006 0.000400 0.382184 0.553318 13 H 0.000524 0.000309 0.000006 -0.000044 0.376815 -0.042359 14 C -0.013624 -0.022234 0.000600 -0.000100 0.570246 -0.034304 15 H 0.000309 0.000524 -0.000044 0.000006 -0.038184 0.004827 16 H -0.002515 0.000448 0.000400 -0.000006 -0.034304 -0.007933 13 14 15 16 1 C 0.000868 0.090641 -0.008624 -0.007011 2 H -0.000025 -0.004596 0.000387 -0.000779 3 H 0.000433 -0.013431 -0.002766 0.000918 4 C -0.008624 -0.014197 0.000868 0.000601 5 H -0.002766 -0.006334 0.000433 -0.000001 6 H 0.000387 0.000937 -0.000025 -0.000023 7 C 0.000524 -0.013624 0.000309 -0.002515 8 C 0.000309 -0.022234 0.000524 0.000448 9 H 0.000006 0.000600 -0.000044 0.000400 10 H -0.000044 -0.000100 0.000006 -0.000006 11 C 0.376815 0.570246 -0.038184 -0.034304 12 H -0.042359 -0.034304 0.004827 -0.007933 13 H 0.570651 -0.038185 -0.008126 0.004828 14 C -0.038185 5.023116 0.376815 0.382184 15 H -0.008126 0.376815 0.570650 -0.042359 16 H 0.004828 0.382184 -0.042359 0.553319 Mulliken charges: 1 1 C -0.336887 2 H 0.140275 3 H 0.155821 4 C -0.336886 5 H 0.155821 6 H 0.140275 7 C -0.079696 8 C -0.079697 9 H 0.120480 10 H 0.120480 11 C -0.297535 12 H 0.152234 13 H 0.145307 14 C -0.297535 15 H 0.145308 16 H 0.152235 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.040791 4 C -0.040791 7 C 0.040784 8 C 0.040783 11 C 0.000007 14 C 0.000008 Electronic spatial extent (au): = 615.1459 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3943 Y= 0.0000 Z= 0.0066 Tot= 0.3944 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.6397 YY= -35.6271 ZZ= -36.6987 XY= 0.0001 XZ= 2.5886 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9845 YY= 2.0281 ZZ= 0.9565 XY= 0.0001 XZ= 2.5886 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6318 YYY= 0.0000 ZZZ= 0.1695 XYY= 1.1115 XXY= 0.0000 XXZ= -1.8787 XZZ= 1.1864 YZZ= 0.0000 YYZ= -1.1639 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -429.1259 YYYY= -313.5804 ZZZZ= -102.6197 XXXY= 0.0004 XXXZ= 16.8038 YYYX= 0.0005 YYYZ= -0.0001 ZZZX= 2.7291 ZZZY= -0.0001 XXYY= -122.2788 XXZZ= -82.8068 YYZZ= -71.9663 XXYZ= 0.0000 YYXZ= 4.1388 ZZXY= -0.0001 N-N= 2.239832141540D+02 E-N=-9.900907425662D+02 KE= 2.321593945945D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.185307 15.884895 2 O -10.185294 15.882251 3 O -10.180973 15.878643 4 O -10.180382 15.889376 5 O -10.175700 15.876229 6 O -10.175197 15.885938 7 O -0.800264 1.459453 8 O -0.739311 1.504168 9 O -0.710801 1.510877 10 O -0.617144 1.380732 11 O -0.575811 1.289971 12 O -0.514845 1.306495 13 O -0.484993 0.939420 14 O -0.458414 0.945739 15 O -0.421555 1.228832 16 O -0.401228 1.247941 17 O -0.399904 1.130149 18 O -0.361254 1.135904 19 O -0.350040 1.226348 20 O -0.337462 1.174032 21 O -0.335089 0.968367 22 O -0.221105 1.137818 23 O -0.218921 1.196120 24 V -0.008602 1.398181 25 V 0.019584 1.404218 26 V 0.096113 0.931843 27 V 0.109806 0.882093 28 V 0.125102 1.613569 29 V 0.143897 0.879598 30 V 0.146745 1.063225 31 V 0.152167 0.997871 32 V 0.172588 1.036924 33 V 0.203534 1.222061 34 V 0.205530 0.992448 35 V 0.239714 1.091918 36 V 0.250015 1.128412 37 V 0.293467 1.369465 38 V 0.324236 1.238538 39 V 0.364901 1.499045 40 V 0.431818 1.411321 41 V 0.466038 1.532490 42 V 0.505008 1.574750 43 V 0.523900 1.618742 44 V 0.555611 1.879861 45 V 0.577123 1.939556 46 V 0.584256 1.751120 47 V 0.615809 1.783523 48 V 0.627046 2.388071 49 V 0.643079 2.068219 50 V 0.657927 2.211942 51 V 0.672459 1.947969 52 V 0.675424 2.385038 53 V 0.730264 2.462839 54 V 0.745279 2.539880 55 V 0.821012 2.570331 56 V 0.854567 2.813899 57 V 0.864381 2.532459 58 V 0.864605 2.888847 59 V 0.867206 2.865641 60 V 0.884810 2.849891 61 V 0.893858 2.572627 62 V 0.938568 2.742363 63 V 0.954064 2.625988 64 V 0.961269 2.620716 65 V 0.989675 2.655349 66 V 1.007514 2.267280 67 V 1.059711 2.315857 68 V 1.070440 2.305363 69 V 1.111727 2.483521 70 V 1.160853 2.262656 71 V 1.232201 2.332393 72 V 1.288517 2.253038 73 V 1.386703 2.461813 74 V 1.397956 2.553845 75 V 1.495522 2.678766 76 V 1.529707 2.643649 77 V 1.609279 2.800346 78 V 1.612277 2.739859 79 V 1.739607 2.933865 80 V 1.765007 2.937619 81 V 1.829716 3.011940 82 V 1.921683 3.075442 83 V 1.932273 3.255100 84 V 1.961079 3.111342 85 V 1.975766 3.274095 86 V 1.992857 3.313087 87 V 2.035614 3.415016 88 V 2.053451 3.288610 89 V 2.090326 3.447419 90 V 2.130531 3.536845 91 V 2.195238 3.547521 92 V 2.197775 3.484849 93 V 2.252003 3.599258 94 V 2.277814 3.511745 95 V 2.278320 3.519844 96 V 2.431923 3.691525 97 V 2.528527 4.114953 98 V 2.576605 4.024255 99 V 2.604568 4.395006 100 V 2.609234 3.964819 101 V 2.671197 4.158393 102 V 2.700699 4.543459 103 V 2.870209 4.727180 104 V 3.050020 4.809413 105 V 4.120154 10.153626 106 V 4.228970 10.370550 107 V 4.279249 10.129170 108 V 4.287425 10.294642 109 V 4.432526 10.396475 110 V 4.536930 10.242773 Total kinetic energy from orbitals= 2.321593945945D+02 1|1| IMPERIAL COLLEGE-CHWS-282|FTS|RB3LYP|6-31G(d)|C6H10|ML6614|17-Oct -2016|0||# opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity integ ral=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,-0.932 1724152,-0.2593846775,-0.0013187219|H,-0.9826573592,-1.3397103707,-0.1 134127539|H,-1.2823256893,0.1100655777,0.955724614|C,-0.9290071003,2.6 150531449,-0.0014169703|H,-1.2799746299,2.2464446695,0.955652861|H,-0. 9771069428,3.6954798309,-0.113587451|C,-0.031878348,0.4732138878,-0.75 34210485|C,-0.0303270736,1.8804212233,-0.7534669133|H,0.5395183168,-0. 0372973887,-1.5273535782|H,0.5421955004,2.3896207003,-1.5274315505|C,- 2.9299613999,1.873033567,-0.7813634408|H,-2.7975643954,2.4158964219,-1 .7104657472|H,-3.4531551202,2.4162444488,0.0004325331|C,-2.9314745619, 0.4869637153,-0.781324596|H,-3.4558566145,-0.0550633769,0.0004965207|H ,-2.8002502871,-0.0562386136,-1.7103947572||Version=EM64W-G09RevD.01|S tate=1-A|HF=-234.5438856|RMSD=3.005e-009|RMSF=4.509e-006|Dipole=-0.155 1457,0.0001631,-0.0022501|Quadrupole=-2.0959147,1.5078067,0.588108,0.0 039085,-2.0122728,0.0021784|PG=C01 [X(C6H10)]||@ IF YOU GIVE A BOY AND A PIG EVERYTHING THEY WANT, YOU'LL GET A BAD BOY AND A GOOD PIG. Job cpu time: 0 days 0 hours 6 minutes 59.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 17 15:26:03 2016. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=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; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ml6614\Desktop\Year 3 Computing\Transition states\Exercise 1\opt_TS_wiki_631g.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.9321724152,-0.2593846775,-0.0013187219 H,0,-0.9826573592,-1.3397103707,-0.1134127539 H,0,-1.2823256893,0.1100655777,0.955724614 C,0,-0.9290071003,2.6150531449,-0.0014169703 H,0,-1.2799746299,2.2464446695,0.955652861 H,0,-0.9771069428,3.6954798309,-0.113587451 C,0,-0.031878348,0.4732138878,-0.7534210485 C,0,-0.0303270736,1.8804212233,-0.7534669133 H,0,0.5395183168,-0.0372973887,-1.5273535782 H,0,0.5421955004,2.3896207003,-1.5274315505 C,0,-2.9299613999,1.873033567,-0.7813634408 H,0,-2.7975643954,2.4158964219,-1.7104657472 H,0,-3.4531551202,2.4162444488,0.0004325331 C,0,-2.9314745619,0.4869637153,-0.781324596 H,0,-3.4558566145,-0.0550633769,0.0004965207 H,0,-2.8002502871,-0.0562386136,-1.7103947572 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0873 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.084 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3831 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.2721 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.084 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.0873 calculate D2E/DX2 analytically ! ! R7 R(4,8) 1.3831 calculate D2E/DX2 analytically ! ! R8 R(4,11) 2.2722 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.4072 calculate D2E/DX2 analytically ! ! R10 R(7,9) 1.0891 calculate D2E/DX2 analytically ! ! R11 R(8,10) 1.0891 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.0842 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.0863 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.3861 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0863 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0842 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.498 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.0301 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 104.4848 calculate D2E/DX2 analytically ! ! A4 A(3,1,7) 120.6535 calculate D2E/DX2 analytically ! ! A5 A(3,1,14) 84.6581 calculate D2E/DX2 analytically ! ! A6 A(7,1,14) 102.2456 calculate D2E/DX2 analytically ! ! A7 A(5,4,6) 114.498 calculate D2E/DX2 analytically ! ! A8 A(5,4,8) 120.6536 calculate D2E/DX2 analytically ! ! A9 A(5,4,11) 84.6577 calculate D2E/DX2 analytically ! ! A10 A(6,4,8) 120.0299 calculate D2E/DX2 analytically ! ! A11 A(6,4,11) 104.4855 calculate D2E/DX2 analytically ! ! A12 A(8,4,11) 102.2456 calculate D2E/DX2 analytically ! ! A13 A(1,7,8) 122.0341 calculate D2E/DX2 analytically ! ! A14 A(1,7,9) 118.6634 calculate D2E/DX2 analytically ! ! A15 A(8,7,9) 117.9146 calculate D2E/DX2 analytically ! ! A16 A(4,8,7) 122.0342 calculate D2E/DX2 analytically ! ! A17 A(4,8,10) 118.6633 calculate D2E/DX2 analytically ! ! A18 A(7,8,10) 117.9145 calculate D2E/DX2 analytically ! ! A19 A(4,11,12) 91.3239 calculate D2E/DX2 analytically ! ! A20 A(4,11,13) 90.7905 calculate D2E/DX2 analytically ! ! A21 A(4,11,14) 109.1184 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 115.162 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 120.0574 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 119.968 calculate D2E/DX2 analytically ! ! A25 A(1,14,11) 109.1187 calculate D2E/DX2 analytically ! ! A26 A(1,14,15) 90.79 calculate D2E/DX2 analytically ! ! A27 A(1,14,16) 91.3236 calculate D2E/DX2 analytically ! ! A28 A(11,14,15) 119.9683 calculate D2E/DX2 analytically ! ! A29 A(11,14,16) 120.0574 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 115.162 calculate D2E/DX2 analytically ! ! D1 D(2,1,7,8) 172.8209 calculate D2E/DX2 analytically ! ! D2 D(2,1,7,9) 6.5544 calculate D2E/DX2 analytically ! ! D3 D(3,1,7,8) -33.1078 calculate D2E/DX2 analytically ! ! D4 D(3,1,7,9) 160.6257 calculate D2E/DX2 analytically ! ! D5 D(14,1,7,8) 57.9173 calculate D2E/DX2 analytically ! ! D6 D(14,1,7,9) -108.3492 calculate D2E/DX2 analytically ! ! D7 D(2,1,14,11) -175.2842 calculate D2E/DX2 analytically ! ! D8 D(2,1,14,15) 62.4727 calculate D2E/DX2 analytically ! ! D9 D(2,1,14,16) -52.7192 calculate D2E/DX2 analytically ! ! D10 D(3,1,14,11) 70.7628 calculate D2E/DX2 analytically ! ! D11 D(3,1,14,15) -51.4802 calculate D2E/DX2 analytically ! ! D12 D(3,1,14,16) -166.6721 calculate D2E/DX2 analytically ! ! D13 D(7,1,14,11) -49.4821 calculate D2E/DX2 analytically ! ! D14 D(7,1,14,15) -171.7251 calculate D2E/DX2 analytically ! ! D15 D(7,1,14,16) 73.083 calculate D2E/DX2 analytically ! ! D16 D(5,4,8,7) 33.1083 calculate D2E/DX2 analytically ! ! D17 D(5,4,8,10) -160.6254 calculate D2E/DX2 analytically ! ! D18 D(6,4,8,7) -172.8207 calculate D2E/DX2 analytically ! ! D19 D(6,4,8,10) -6.5544 calculate D2E/DX2 analytically ! ! D20 D(11,4,8,7) -57.9163 calculate D2E/DX2 analytically ! ! D21 D(11,4,8,10) 108.35 calculate D2E/DX2 analytically ! ! D22 D(5,4,11,12) 166.6706 calculate D2E/DX2 analytically ! ! D23 D(5,4,11,13) 51.4786 calculate D2E/DX2 analytically ! ! D24 D(5,4,11,14) -70.7643 calculate D2E/DX2 analytically ! ! D25 D(6,4,11,12) 52.7177 calculate D2E/DX2 analytically ! ! D26 D(6,4,11,13) -62.4742 calculate D2E/DX2 analytically ! ! D27 D(6,4,11,14) 175.2828 calculate D2E/DX2 analytically ! ! D28 D(8,4,11,12) -73.0845 calculate D2E/DX2 analytically ! ! D29 D(8,4,11,13) 171.7235 calculate D2E/DX2 analytically ! ! D30 D(8,4,11,14) 49.4806 calculate D2E/DX2 analytically ! ! D31 D(1,7,8,4) -0.0003 calculate D2E/DX2 analytically ! ! D32 D(1,7,8,10) -166.3647 calculate D2E/DX2 analytically ! ! D33 D(9,7,8,4) 166.3643 calculate D2E/DX2 analytically ! ! D34 D(9,7,8,10) -0.0001 calculate D2E/DX2 analytically ! ! D35 D(4,11,14,1) 0.0007 calculate D2E/DX2 analytically ! ! D36 D(4,11,14,15) 102.5175 calculate D2E/DX2 analytically ! ! D37 D(4,11,14,16) -103.2284 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,1) 103.2299 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,15) -154.2533 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,16) 0.0008 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,1) -102.5164 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,15) 0.0004 calculate D2E/DX2 analytically ! ! D43 D(13,11,14,16) 154.2544 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.932172 -0.259385 -0.001319 2 1 0 -0.982657 -1.339710 -0.113413 3 1 0 -1.282326 0.110066 0.955725 4 6 0 -0.929007 2.615053 -0.001417 5 1 0 -1.279975 2.246445 0.955653 6 1 0 -0.977107 3.695480 -0.113587 7 6 0 -0.031878 0.473214 -0.753421 8 6 0 -0.030327 1.880421 -0.753467 9 1 0 0.539518 -0.037297 -1.527354 10 1 0 0.542196 2.389621 -1.527432 11 6 0 -2.929961 1.873034 -0.781363 12 1 0 -2.797564 2.415896 -1.710466 13 1 0 -3.453155 2.416244 0.000433 14 6 0 -2.931475 0.486964 -0.781325 15 1 0 -3.455857 -0.055063 0.000497 16 1 0 -2.800250 -0.056239 -1.710395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087298 0.000000 3 H 1.083989 1.826118 0.000000 4 C 2.874440 3.956713 2.704795 0.000000 5 H 2.704800 3.753906 2.136380 1.083989 0.000000 6 H 3.956713 5.035193 3.753902 1.087298 1.826118 7 C 1.383072 2.144828 2.148645 2.440866 2.760983 8 C 2.440865 3.418457 2.760977 1.383072 2.148647 9 H 2.131661 2.452045 3.083263 3.394114 3.832930 10 H 3.394114 4.269957 3.832925 2.131661 3.083263 11 C 3.024374 3.815740 2.973253 2.272164 2.424689 12 H 3.682119 4.466436 3.836844 2.540082 3.072455 13 H 3.676187 4.497056 3.308103 2.531966 2.379914 14 C 2.272147 2.753313 2.424682 3.024384 2.973267 15 H 2.531942 2.789267 2.379909 3.676207 3.308130 16 H 2.540064 2.738849 3.072449 3.682113 3.836847 6 7 8 9 10 6 H 0.000000 7 C 3.418456 0.000000 8 C 2.144825 1.407208 0.000000 9 H 4.269955 1.089076 2.145057 0.000000 10 H 2.452041 2.145057 1.089076 2.426920 0.000000 11 C 2.753339 3.218565 2.899778 4.030280 3.588782 12 H 2.738872 3.512687 2.976606 4.145818 3.344875 13 H 2.789311 4.006095 3.545592 4.929040 4.277605 14 C 3.815757 2.899763 3.218564 3.588760 4.030281 15 H 4.497087 3.545574 4.006097 4.277577 4.929043 16 H 4.466434 2.976576 3.512668 3.344834 4.145799 11 12 13 14 15 11 C 0.000000 12 H 1.084186 0.000000 13 H 1.086285 1.832204 0.000000 14 C 1.386071 2.145231 2.146024 0.000000 15 H 2.146026 3.076749 2.471309 1.086285 0.000000 16 H 2.145231 2.472136 3.076749 1.084186 1.832204 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -0.446987 1.437222 0.489790 2 1 0 -0.394196 2.517598 0.379256 3 1 0 -0.126490 1.068182 1.457325 4 6 0 -0.447037 -1.437218 0.489783 5 1 0 -0.126525 -1.068198 1.457321 6 1 0 -0.394288 -2.517595 0.379241 7 6 0 -1.322563 0.703624 -0.290010 8 6 0 -1.322589 -0.703585 -0.290011 9 1 0 -1.870066 1.213490 -1.081442 10 1 0 -1.870113 -1.213429 -1.081443 11 6 0 1.576493 -0.693054 -0.227350 12 1 0 1.473760 -1.236090 -1.160097 13 1 0 2.075606 -1.235673 0.570439 14 6 0 1.576503 0.693016 -0.227355 15 1 0 2.075629 1.235637 0.570424 16 1 0 1.473767 1.236046 -1.160106 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3400348 3.4584468 2.2556440 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -0.844683820874 2.715955960308 0.925569106906 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -0.844683820874 2.715955960308 0.925569106906 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -0.844683820874 2.715955960308 0.925569106906 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -0.844683820874 2.715955960308 0.925569106906 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 -0.744923023513 4.757571047460 0.716689601919 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 6 S 1 bf 17 - 17 -0.744923023513 4.757571047460 0.716689601919 0.1612777588D+00 0.1000000000D+01 Atom H3 Shell 7 S 3 bf 18 - 18 -0.239032022635 2.018572160821 2.753945410261 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 8 S 1 bf 19 - 19 -0.239032022635 2.018572160821 2.753945410261 0.1612777588D+00 0.1000000000D+01 Atom C4 Shell 9 S 6 bf 20 - 20 -0.844776617634 -2.715947605829 0.925555608181 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 10 SP 3 bf 21 - 24 -0.844776617634 -2.715947605829 0.925555608181 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 11 SP 1 bf 25 - 28 -0.844776617634 -2.715947605829 0.925555608181 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 12 D 1 bf 29 - 34 -0.844776617634 -2.715947605829 0.925555608181 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 13 S 3 bf 35 - 35 -0.239098216179 -2.018601685009 2.753937862718 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 14 S 1 bf 36 - 36 -0.239098216179 -2.018601685009 2.753937862718 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 15 S 3 bf 37 - 37 -0.745096176806 -4.757565245611 0.716660720430 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 16 S 1 bf 38 - 38 -0.745096176806 -4.757565245611 0.716660720430 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 17 S 6 bf 39 - 39 -2.499282537158 1.329656025097 -0.548039593197 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 18 SP 3 bf 40 - 43 -2.499282537158 1.329656025097 -0.548039593197 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 19 SP 1 bf 44 - 47 -2.499282537158 1.329656025097 -0.548039593197 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 20 D 1 bf 48 - 53 -2.499282537158 1.329656025097 -0.548039593197 0.8000000000D+00 0.1000000000D+01 Atom C8 Shell 21 S 6 bf 54 - 54 -2.499331244374 -1.329582067949 -0.548042080903 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 C8 Shell 22 SP 3 bf 55 - 58 -2.499331244374 -1.329582067949 -0.548042080903 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 C8 Shell 23 SP 1 bf 59 - 62 -2.499331244374 -1.329582067949 -0.548042080903 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C8 Shell 24 D 1 bf 63 - 68 -2.499331244374 -1.329582067949 -0.548042080903 0.8000000000D+00 0.1000000000D+01 Atom H9 Shell 25 S 3 bf 69 - 69 -3.533913463078 2.293164292452 -2.043628425872 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 26 S 1 bf 70 - 70 -3.533913463078 2.293164292452 -2.043628425872 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 27 S 3 bf 71 - 71 -3.534000936322 -2.293049034558 -2.043630692803 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 28 S 1 bf 72 - 72 -3.534000936322 -2.293049034558 -2.043630692803 0.1612777588D+00 0.1000000000D+01 Atom C11 Shell 29 S 6 bf 73 - 73 2.979139180799 -1.309683110209 -0.429628308900 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 C11 Shell 30 SP 3 bf 74 - 77 2.979139180799 -1.309683110209 -0.429628308900 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 C11 Shell 31 SP 1 bf 78 - 81 2.979139180799 -1.309683110209 -0.429628308900 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 32 D 1 bf 82 - 87 2.979139180799 -1.309683110209 -0.429628308900 0.8000000000D+00 0.1000000000D+01 Atom H12 Shell 33 S 3 bf 88 - 88 2.785003656782 -2.335872438113 -2.192265896335 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 34 S 1 bf 89 - 89 2.785003656782 -2.335872438113 -2.192265896335 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 35 S 3 bf 90 - 90 3.922327091401 -2.335082906736 1.077972687141 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 36 S 1 bf 91 - 91 3.922327091401 -2.335082906736 1.077972687141 0.1612777588D+00 0.1000000000D+01 Atom C14 Shell 37 S 6 bf 92 - 92 2.979159555190 1.309610872272 -0.429638690605 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 C14 Shell 38 SP 3 bf 93 - 96 2.979159555190 1.309610872272 -0.429638690605 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 C14 Shell 39 SP 1 bf 97 - 100 2.979159555190 1.309610872272 -0.429638690605 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 40 D 1 bf 101 - 106 2.979159555190 1.309610872272 -0.429638690605 0.8000000000D+00 0.1000000000D+01 Atom H15 Shell 41 S 3 bf 107 - 107 3.922370502499 2.335014865548 1.077944432526 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 42 S 1 bf 108 - 108 3.922370502499 2.335014865548 1.077944432526 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 43 S 3 bf 109 - 109 2.785015492157 2.335788501611 -2.192281948885 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 44 S 1 bf 110 - 110 2.785015492157 2.335788501611 -2.192281948885 0.1612777588D+00 0.1000000000D+01 There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9832141540 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 110 RedAO= T EigKep= 2.28D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ml6614\Desktop\Year 3 Computing\Transition states\Exercise 1\opt_TS_wiki_631g.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=19629291. 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) = -234.543885615 A.U. after 1 cycles NFock= 1 Conv=0.11D-08 -V/T= 2.0103 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=19575888. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.15D+02 7.24D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.23D+01 7.05D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 7.86D-02 6.86D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 9.19D-05 1.88D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 5.16D-08 4.91D-05. 17 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.20D-11 8.43D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.88D-14 1.89D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 260 with 51 vectors. Isotropic polarizability for W= 0.000000 69.12 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) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18531 -10.18529 -10.18097 -10.18038 -10.17570 Alpha occ. eigenvalues -- -10.17520 -0.80026 -0.73931 -0.71080 -0.61714 Alpha occ. eigenvalues -- -0.57581 -0.51485 -0.48499 -0.45841 -0.42155 Alpha occ. eigenvalues -- -0.40123 -0.39990 -0.36125 -0.35004 -0.33746 Alpha occ. eigenvalues -- -0.33509 -0.22110 -0.21892 Alpha virt. eigenvalues -- -0.00860 0.01958 0.09611 0.10981 0.12510 Alpha virt. eigenvalues -- 0.14390 0.14674 0.15217 0.17259 0.20353 Alpha virt. eigenvalues -- 0.20553 0.23971 0.25002 0.29347 0.32424 Alpha virt. eigenvalues -- 0.36490 0.43182 0.46604 0.50501 0.52390 Alpha virt. eigenvalues -- 0.55561 0.57712 0.58426 0.61581 0.62705 Alpha virt. eigenvalues -- 0.64308 0.65793 0.67246 0.67542 0.73026 Alpha virt. eigenvalues -- 0.74528 0.82101 0.85457 0.86438 0.86460 Alpha virt. eigenvalues -- 0.86721 0.88481 0.89386 0.93857 0.95406 Alpha virt. eigenvalues -- 0.96127 0.98968 1.00751 1.05971 1.07044 Alpha virt. eigenvalues -- 1.11173 1.16085 1.23220 1.28852 1.38670 Alpha virt. eigenvalues -- 1.39796 1.49552 1.52971 1.60928 1.61228 Alpha virt. eigenvalues -- 1.73961 1.76501 1.82972 1.92168 1.93227 Alpha virt. eigenvalues -- 1.96108 1.97577 1.99286 2.03561 2.05345 Alpha virt. eigenvalues -- 2.09033 2.13053 2.19524 2.19777 2.25200 Alpha virt. eigenvalues -- 2.27781 2.27832 2.43192 2.52853 2.57660 Alpha virt. eigenvalues -- 2.60457 2.60923 2.67120 2.70070 2.87021 Alpha virt. eigenvalues -- 3.05002 4.12015 4.22897 4.27925 4.28743 Alpha virt. eigenvalues -- 4.43253 4.53693 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18531 -10.18529 -10.18097 -10.18038 -10.17570 1 1 C 1S 0.70794 0.69560 -0.00015 0.00018 -0.02228 2 2S 0.03583 0.03466 -0.00042 0.00065 -0.00140 3 2PX 0.00024 0.00010 -0.00003 0.00000 0.00021 4 2PY -0.00024 0.00000 0.00007 -0.00006 0.00012 5 2PZ -0.00001 -0.00006 0.00002 0.00002 0.00014 6 3S -0.01457 -0.01057 0.00173 -0.00309 0.00303 7 3PX -0.00018 -0.00004 0.00078 -0.00083 -0.00093 8 3PY 0.00250 0.00035 -0.00063 0.00113 -0.00076 9 3PZ 0.00058 0.00052 -0.00021 0.00040 -0.00067 10 4XX -0.00644 -0.00656 0.00001 -0.00001 0.00005 11 4YY -0.00625 -0.00636 -0.00014 0.00018 0.00015 12 4ZZ -0.00633 -0.00641 -0.00012 0.00016 0.00010 13 4XY 0.00013 0.00012 -0.00008 0.00012 -0.00003 14 4XZ 0.00011 0.00018 -0.00004 0.00005 -0.00008 15 4YZ -0.00004 0.00000 0.00005 -0.00007 -0.00004 16 2 H 1S -0.00017 -0.00015 -0.00003 0.00003 -0.00004 17 2S 0.00127 0.00185 0.00002 0.00004 0.00005 18 3 H 1S 0.00018 -0.00010 -0.00016 0.00023 -0.00006 19 2S 0.00265 0.00160 -0.00021 0.00029 -0.00003 20 4 C 1S -0.69577 0.70777 -0.00015 -0.00018 -0.02228 21 2S -0.03523 0.03527 -0.00042 -0.00065 -0.00140 22 2PX -0.00024 0.00010 -0.00003 0.00000 0.00021 23 2PY -0.00024 0.00000 -0.00007 -0.00006 -0.00012 24 2PZ 0.00001 -0.00006 0.00002 -0.00002 0.00014 25 3S 0.01439 -0.01083 0.00173 0.00309 0.00303 26 3PX 0.00018 -0.00004 0.00078 0.00083 -0.00093 27 3PY 0.00250 -0.00040 0.00063 0.00113 0.00076 28 3PZ -0.00058 0.00053 -0.00021 -0.00040 -0.00067 29 4XX 0.00632 -0.00667 0.00001 0.00001 0.00005 30 4YY 0.00614 -0.00646 -0.00014 -0.00018 0.00015 31 4ZZ 0.00622 -0.00652 -0.00012 -0.00016 0.00010 32 4XY 0.00013 -0.00012 0.00008 0.00012 0.00003 33 4XZ -0.00011 0.00018 -0.00004 -0.00005 -0.00008 34 4YZ -0.00004 0.00000 -0.00005 -0.00007 0.00004 35 5 H 1S -0.00018 -0.00010 -0.00016 -0.00023 -0.00006 36 2S -0.00262 0.00165 -0.00021 -0.00029 -0.00003 37 6 H 1S 0.00017 -0.00016 -0.00003 -0.00003 -0.00004 38 2S -0.00124 0.00188 0.00002 -0.00004 0.00005 39 7 C 1S 0.02124 0.02183 -0.00074 0.00027 0.70152 40 2S 0.00076 0.00070 -0.00011 0.00006 0.03471 41 2PX -0.00009 -0.00015 -0.00010 0.00006 0.00018 42 2PY -0.00017 -0.00010 0.00000 0.00001 0.00020 43 2PZ -0.00016 -0.00019 0.00003 0.00001 -0.00003 44 3S 0.00525 0.00287 0.00008 0.00085 -0.00757 45 3PX 0.00221 0.00095 -0.00010 0.00054 -0.00072 46 3PY 0.00067 0.00067 0.00009 -0.00013 -0.00085 47 3PZ 0.00203 0.00083 -0.00019 0.00043 -0.00032 48 4XX -0.00031 -0.00034 -0.00007 0.00004 -0.00675 49 4YY -0.00042 -0.00032 -0.00005 0.00006 -0.00677 50 4ZZ -0.00034 -0.00037 -0.00009 0.00004 -0.00670 51 4XY -0.00007 -0.00009 0.00001 0.00001 0.00004 52 4XZ -0.00008 -0.00004 -0.00002 0.00000 0.00011 53 4YZ -0.00009 -0.00008 0.00005 -0.00005 0.00001 54 8 C 1S -0.02086 0.02220 -0.00074 -0.00027 0.70156 55 2S -0.00075 0.00072 -0.00011 -0.00006 0.03471 56 2PX 0.00009 -0.00015 -0.00010 -0.00006 0.00018 57 2PY -0.00017 0.00011 0.00000 0.00001 -0.00020 58 2PZ 0.00015 -0.00020 0.00003 -0.00001 -0.00003 59 3S -0.00520 0.00296 0.00008 -0.00085 -0.00757 60 3PX -0.00219 0.00099 -0.00010 -0.00054 -0.00072 61 3PY 0.00066 -0.00068 -0.00009 -0.00013 0.00085 62 3PZ -0.00201 0.00087 -0.00019 -0.00043 -0.00032 63 4XX 0.00031 -0.00035 -0.00007 -0.00004 -0.00675 64 4YY 0.00042 -0.00033 -0.00005 -0.00006 -0.00677 65 4ZZ 0.00033 -0.00037 -0.00009 -0.00004 -0.00670 66 4XY -0.00007 0.00009 -0.00001 0.00001 -0.00004 67 4XZ 0.00008 -0.00004 -0.00002 0.00000 0.00011 68 4YZ -0.00009 0.00008 -0.00005 -0.00005 -0.00001 69 9 H 1S -0.00002 -0.00009 0.00002 0.00001 -0.00028 70 2S 0.00038 0.00023 -0.00022 0.00024 0.00143 71 10 H 1S 0.00002 -0.00009 0.00002 -0.00001 -0.00028 72 2S -0.00038 0.00023 -0.00022 -0.00024 0.00143 73 11 C 1S 0.00008 0.00000 0.70181 0.70244 0.00068 74 2S 0.00072 -0.00042 0.03471 0.03553 -0.00005 75 2PX -0.00005 0.00002 -0.00018 -0.00020 0.00016 76 2PY -0.00008 0.00001 -0.00027 0.00025 -0.00004 77 2PZ -0.00001 0.00000 0.00009 0.00010 0.00006 78 3S -0.00384 0.00178 -0.00791 -0.01598 0.00013 79 3PX 0.00169 -0.00062 0.00044 0.00101 -0.00037 80 3PY 0.00007 -0.00054 0.00108 -0.00230 0.00014 81 3PZ -0.00045 0.00022 -0.00016 -0.00044 -0.00030 82 4XX -0.00001 0.00002 -0.00670 -0.00648 -0.00008 83 4YY 0.00023 -0.00012 -0.00656 -0.00589 -0.00007 84 4ZZ 0.00016 -0.00014 -0.00650 -0.00625 -0.00012 85 4XY -0.00001 0.00009 -0.00008 0.00001 0.00001 86 4XZ 0.00008 -0.00006 0.00009 0.00010 0.00001 87 4YZ -0.00001 -0.00002 0.00003 0.00000 0.00004 88 12 H 1S 0.00028 -0.00014 -0.00016 0.00005 -0.00011 89 2S 0.00023 -0.00018 0.00187 0.00182 -0.00006 90 13 H 1S 0.00019 -0.00009 -0.00018 0.00006 0.00003 91 2S 0.00035 -0.00036 0.00190 0.00190 0.00031 92 14 C 1S -0.00008 0.00001 0.70213 -0.70212 0.00068 93 2S -0.00072 -0.00041 0.03472 -0.03551 -0.00005 94 2PX 0.00005 0.00002 -0.00018 0.00020 0.00016 95 2PY -0.00008 -0.00001 0.00027 0.00025 0.00004 96 2PZ 0.00001 0.00000 0.00009 -0.00010 0.00006 97 3S 0.00387 0.00172 -0.00792 0.01598 0.00013 98 3PX -0.00170 -0.00059 0.00044 -0.00101 -0.00037 99 3PY 0.00008 0.00054 -0.00108 -0.00230 -0.00014 100 3PZ 0.00045 0.00021 -0.00016 0.00044 -0.00030 101 4XX 0.00001 0.00002 -0.00670 0.00647 -0.00008 102 4YY -0.00023 -0.00012 -0.00656 0.00588 -0.00007 103 4ZZ -0.00017 -0.00014 -0.00650 0.00625 -0.00012 104 4XY -0.00001 -0.00009 0.00008 0.00001 -0.00001 105 4XZ -0.00008 -0.00006 0.00009 -0.00010 0.00001 106 4YZ -0.00001 0.00002 -0.00003 0.00000 -0.00004 107 15 H 1S -0.00019 -0.00008 -0.00018 -0.00006 0.00003 108 2S -0.00035 -0.00035 0.00190 -0.00190 0.00031 109 16 H 1S -0.00028 -0.00013 -0.00016 -0.00005 -0.00011 110 2S -0.00024 -0.00018 0.00187 -0.00182 -0.00006 6 7 8 9 10 O O O O O Eigenvalues -- -10.17520 -0.80026 -0.73931 -0.71080 -0.61714 1 1 C 1S -0.02130 -0.08947 0.01304 -0.12989 -0.10559 2 2S -0.00122 0.16889 -0.02581 0.25187 0.20956 3 2PX 0.00014 -0.03875 0.03402 -0.04388 0.02457 4 2PY 0.00008 -0.04434 0.01086 -0.00920 0.04438 5 2PZ 0.00009 -0.02994 0.01187 -0.02711 0.05891 6 3S 0.00448 0.13540 -0.01874 0.22827 0.19632 7 3PX -0.00096 -0.00221 0.00886 -0.00242 0.01350 8 3PY -0.00145 -0.01392 0.00222 -0.00111 0.01589 9 3PZ -0.00061 -0.00217 0.00057 0.00185 0.01917 10 4XX -0.00002 -0.00415 0.00124 -0.00657 -0.00921 11 4YY 0.00004 0.00148 -0.00058 0.00060 0.00260 12 4ZZ 0.00008 -0.00133 -0.00006 -0.00113 -0.00082 13 4XY -0.00005 0.00440 -0.00300 0.00357 -0.00212 14 4XZ -0.00017 0.00660 -0.00251 0.00810 0.00290 15 4YZ -0.00007 0.00184 -0.00102 -0.00086 -0.00706 16 2 H 1S -0.00002 0.04010 -0.00422 0.08489 0.09898 17 2S 0.00002 0.00874 -0.00104 0.02198 0.03971 18 3 H 1S -0.00014 0.04773 0.00014 0.07383 0.10582 19 2S -0.00023 0.00747 0.00283 0.00933 0.04699 20 4 C 1S 0.02130 -0.08947 0.01304 0.12989 -0.10559 21 2S 0.00122 0.16889 -0.02582 -0.25187 0.20956 22 2PX -0.00014 -0.03875 0.03402 0.04388 0.02456 23 2PY 0.00008 0.04434 -0.01086 -0.00920 -0.04439 24 2PZ -0.00009 -0.02994 0.01187 0.02711 0.05891 25 3S -0.00448 0.13540 -0.01874 -0.22827 0.19632 26 3PX 0.00096 -0.00220 0.00886 0.00242 0.01350 27 3PY -0.00145 0.01392 -0.00222 -0.00111 -0.01589 28 3PZ 0.00061 -0.00217 0.00057 -0.00185 0.01917 29 4XX 0.00002 -0.00415 0.00124 0.00657 -0.00921 30 4YY -0.00004 0.00148 -0.00058 -0.00060 0.00260 31 4ZZ -0.00008 -0.00133 -0.00006 0.00113 -0.00082 32 4XY -0.00005 -0.00440 0.00300 0.00357 0.00212 33 4XZ 0.00017 0.00660 -0.00251 -0.00810 0.00290 34 4YZ -0.00007 -0.00184 0.00102 -0.00086 0.00706 35 5 H 1S 0.00014 0.04773 0.00014 -0.07383 0.10582 36 2S 0.00023 0.00747 0.00283 -0.00934 0.04699 37 6 H 1S 0.00002 0.04010 -0.00422 -0.08489 0.09898 38 2S -0.00002 0.00874 -0.00104 -0.02198 0.03971 39 7 C 1S 0.70187 -0.12635 0.04943 -0.08113 0.07625 40 2S 0.03539 0.24452 -0.09687 0.16248 -0.15310 41 2PX 0.00022 0.03907 0.00093 0.04916 0.07906 42 2PY -0.00028 -0.03924 0.02176 0.10312 0.12678 43 2PZ 0.00005 0.02591 -0.00237 0.03780 0.09444 44 3S -0.01589 0.15799 -0.06829 0.10102 -0.13319 45 3PX -0.00203 -0.00113 0.00250 -0.00570 0.02308 46 3PY 0.00263 -0.00252 0.00330 0.03162 0.02602 47 3PZ -0.00151 -0.00467 0.00173 -0.01159 0.02996 48 4XX -0.00649 -0.00667 0.00413 -0.00067 0.00742 49 4YY -0.00607 0.00486 -0.00226 -0.00731 -0.00452 50 4ZZ -0.00641 -0.00540 0.00213 0.00042 0.00469 51 4XY 0.00015 0.00065 -0.00004 0.00480 0.00405 52 4XZ 0.00015 0.00805 -0.00276 0.00813 -0.00050 53 4YZ 0.00007 -0.00033 0.00056 0.00288 0.00453 54 8 C 1S -0.70184 -0.12635 0.04943 0.08113 0.07625 55 2S -0.03539 0.24451 -0.09687 -0.16248 -0.15310 56 2PX -0.00022 0.03907 0.00093 -0.04915 0.07905 57 2PY -0.00028 0.03924 -0.02176 0.10312 -0.12679 58 2PZ -0.00005 0.02591 -0.00237 -0.03780 0.09444 59 3S 0.01589 0.15799 -0.06829 -0.10102 -0.13319 60 3PX 0.00203 -0.00113 0.00250 0.00570 0.02308 61 3PY 0.00263 0.00252 -0.00330 0.03162 -0.02602 62 3PZ 0.00151 -0.00467 0.00173 0.01159 0.02996 63 4XX 0.00649 -0.00667 0.00413 0.00067 0.00742 64 4YY 0.00607 0.00486 -0.00226 0.00731 -0.00452 65 4ZZ 0.00641 -0.00540 0.00213 -0.00042 0.00469 66 4XY 0.00015 -0.00065 0.00004 0.00480 -0.00405 67 4XZ -0.00015 0.00805 -0.00276 -0.00813 -0.00050 68 4YZ 0.00007 0.00033 -0.00056 0.00288 -0.00453 69 9 H 1S -0.00023 0.05704 -0.02806 0.05245 -0.07943 70 2S 0.00093 0.00579 -0.00606 0.00666 -0.03038 71 10 H 1S 0.00023 0.05704 -0.02806 -0.05245 -0.07943 72 2S -0.00093 0.00579 -0.00606 -0.00666 -0.03038 73 11 C 1S -0.00022 -0.04154 -0.14971 0.01798 0.02228 74 2S 0.00007 0.07962 0.28900 -0.03351 -0.04540 75 2PX -0.00013 -0.00919 0.01679 0.00853 -0.02038 76 2PY -0.00001 0.01983 0.08736 0.02138 -0.03000 77 2PZ -0.00009 0.00176 -0.00261 -0.00265 0.01737 78 3S -0.00057 0.05797 0.23104 -0.03580 -0.03702 79 3PX 0.00065 -0.00181 0.00289 0.00523 -0.00806 80 3PY -0.00047 0.00104 0.00504 0.00322 -0.00618 81 3PZ 0.00097 0.00130 0.00140 -0.00220 0.00752 82 4XX 0.00007 -0.00216 -0.01340 0.00005 0.00307 83 4YY 0.00003 0.00160 0.00687 0.00194 -0.00158 84 4ZZ 0.00005 -0.00052 -0.00155 -0.00057 0.00041 85 4XY 0.00005 -0.00059 -0.00153 -0.00055 0.00043 86 4XZ -0.00002 0.00097 0.00500 -0.00037 -0.00199 87 4YZ -0.00002 0.00014 0.00048 0.00016 -0.00042 88 12 H 1S 0.00021 0.02254 0.08127 -0.01684 -0.01561 89 2S 0.00017 0.00474 0.01722 -0.00622 -0.00493 90 13 H 1S -0.00009 0.02142 0.08386 -0.01647 -0.00703 91 2S -0.00061 0.00360 0.01791 -0.00589 -0.00066 92 14 C 1S 0.00022 -0.04154 -0.14971 -0.01797 0.02228 93 2S -0.00007 0.07962 0.28900 0.03350 -0.04540 94 2PX 0.00013 -0.00919 0.01678 -0.00854 -0.02038 95 2PY -0.00001 -0.01983 -0.08736 0.02138 0.03001 96 2PZ 0.00009 0.00176 -0.00261 0.00265 0.01737 97 3S 0.00057 0.05797 0.23104 0.03580 -0.03701 98 3PX -0.00065 -0.00181 0.00289 -0.00523 -0.00806 99 3PY -0.00047 -0.00104 -0.00504 0.00322 0.00618 100 3PZ -0.00097 0.00130 0.00140 0.00220 0.00752 101 4XX -0.00007 -0.00216 -0.01340 -0.00005 0.00307 102 4YY -0.00003 0.00160 0.00687 -0.00194 -0.00158 103 4ZZ -0.00005 -0.00052 -0.00155 0.00057 0.00041 104 4XY 0.00005 0.00059 0.00153 -0.00055 -0.00043 105 4XZ 0.00002 0.00097 0.00500 0.00037 -0.00199 106 4YZ -0.00002 -0.00014 -0.00048 0.00016 0.00042 107 15 H 1S 0.00009 0.02142 0.08386 0.01647 -0.00703 108 2S 0.00061 0.00360 0.01791 0.00589 -0.00065 109 16 H 1S -0.00021 0.02254 0.08127 0.01684 -0.01560 110 2S -0.00017 0.00474 0.01722 0.00622 -0.00492 11 12 13 14 15 O O O O O Eigenvalues -- -0.57581 -0.51485 -0.48499 -0.45841 -0.42155 1 1 C 1S -0.00530 0.05975 -0.01337 0.00491 0.00518 2 2S 0.01223 -0.12241 0.02947 -0.00962 -0.01451 3 2PX -0.06296 -0.09649 -0.01264 0.05166 0.15355 4 2PY -0.01309 -0.07172 0.20649 0.04671 0.05054 5 2PZ -0.02846 -0.15168 -0.08293 0.08668 0.21486 6 3S 0.01255 -0.12360 0.02827 -0.01120 0.00633 7 3PX -0.02671 -0.03746 -0.00598 0.01826 0.05298 8 3PY -0.00516 -0.03703 0.09163 0.01829 0.01123 9 3PZ -0.00645 -0.05732 -0.03219 0.03018 0.07681 10 4XX -0.00085 0.00963 -0.00033 0.00101 -0.00335 11 4YY 0.00024 -0.00600 0.00403 0.00053 0.00194 12 4ZZ -0.00023 -0.00169 -0.00324 0.00208 0.00859 13 4XY 0.00223 0.00356 -0.00257 -0.00249 -0.00411 14 4XZ 0.00309 0.00121 0.00009 0.00172 -0.00150 15 4YZ 0.00161 0.00800 -0.00094 -0.00401 -0.00727 16 2 H 1S -0.00297 -0.08738 0.12672 0.01814 0.01886 17 2S -0.00398 -0.04336 0.07856 0.01311 0.01844 18 3 H 1S -0.01586 -0.12197 -0.07085 0.04932 0.13396 19 2S -0.01134 -0.06396 -0.05108 0.04727 0.11167 20 4 C 1S 0.00529 -0.05975 -0.01337 0.00491 0.00518 21 2S -0.01223 0.12241 0.02947 -0.00961 -0.01451 22 2PX 0.06296 0.09648 -0.01265 0.05166 0.15355 23 2PY -0.01309 -0.07173 -0.20648 -0.04671 -0.05055 24 2PZ 0.02846 0.15168 -0.08293 0.08668 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0.00117 0.02417 110 2S 0.00407 -0.00126 0.01755 0.00073 0.01360 96 97 98 99 100 96 2PZ 0.40273 97 3S 0.00000 0.26809 98 3PX 0.00000 0.00000 0.15515 99 3PY 0.00000 0.00000 0.00000 0.05868 100 3PZ 0.09674 0.00000 0.00000 0.00000 0.07838 101 4XX 0.00000 -0.00720 0.00000 0.00000 0.00000 102 4YY 0.00000 -0.00088 0.00000 0.00000 0.00000 103 4ZZ 0.00000 0.00263 0.00000 0.00000 0.00000 104 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 105 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 15 H 1S 0.05379 0.04198 0.01135 0.01236 0.02803 108 2S 0.03389 0.02371 0.01337 0.00977 0.02671 109 16 H 1S 0.07255 0.04227 0.00033 0.01428 0.03960 110 2S 0.04452 0.02440 0.00020 0.01158 0.03909 101 102 103 104 105 101 4XX 0.00097 102 4YY 0.00001 0.00063 103 4ZZ 0.00002 -0.00011 0.00100 104 4XY 0.00000 0.00000 0.00000 0.00077 105 4XZ 0.00000 0.00000 0.00000 0.00000 0.00045 106 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 15 H 1S -0.00028 -0.00077 0.00124 0.00090 0.00182 108 2S 0.00051 -0.00108 0.00099 0.00017 0.00031 109 16 H 1S -0.00087 -0.00075 0.00356 0.00003 0.00003 110 2S -0.00119 -0.00104 0.00296 0.00002 -0.00001 106 107 108 109 110 106 4YZ 0.00153 107 15 H 1S 0.00240 0.21374 108 2S 0.00057 0.10797 0.14098 109 16 H 1S 0.00326 -0.00052 -0.00845 0.21341 110 2S 0.00069 -0.00814 -0.02525 0.10436 0.13119 Gross orbital populations: 1 1 1 C 1S 1.99218 2 2S 0.70172 3 2PX 0.60046 4 2PY 0.73022 5 2PZ 0.69996 6 3S 0.62304 7 3PX 0.37682 8 3PY 0.28780 9 3PZ 0.31366 10 4XX -0.01613 11 4YY 0.01096 12 4ZZ 0.00287 13 4XY 0.00384 14 4XZ 0.00452 15 4YZ 0.00496 16 2 H 1S 0.53023 17 2S 0.32949 18 3 H 1S 0.53077 19 2S 0.31341 20 4 C 1S 1.99218 21 2S 0.70172 22 2PX 0.60046 23 2PY 0.73022 24 2PZ 0.69996 25 3S 0.62304 26 3PX 0.37682 27 3PY 0.28780 28 3PZ 0.31366 29 4XX -0.01613 30 4YY 0.01096 31 4ZZ 0.00287 32 4XY 0.00384 33 4XZ 0.00452 34 4YZ 0.00496 35 5 H 1S 0.53077 36 2S 0.31341 37 6 H 1S 0.53023 38 2S 0.32949 39 7 C 1S 1.99185 40 2S 0.70935 41 2PX 0.64241 42 2PY 0.75039 43 2PZ 0.67937 44 3S 0.49130 45 3PX 0.32132 46 3PY 0.19554 47 3PZ 0.29023 48 4XX -0.01238 49 4YY 0.00187 50 4ZZ -0.00540 51 4XY 0.00867 52 4XZ 0.00528 53 4YZ 0.00989 54 8 C 1S 1.99185 55 2S 0.70935 56 2PX 0.64241 57 2PY 0.75039 58 2PZ 0.67937 59 3S 0.49130 60 3PX 0.32132 61 3PY 0.19553 62 3PZ 0.29023 63 4XX -0.01238 64 4YY 0.00187 65 4ZZ -0.00540 66 4XY 0.00867 67 4XZ 0.00528 68 4YZ 0.00989 69 9 H 1S 0.53357 70 2S 0.34595 71 10 H 1S 0.53357 72 2S 0.34595 73 11 C 1S 1.99209 74 2S 0.69808 75 2PX 0.57339 76 2PY 0.74476 77 2PZ 0.71319 78 3S 0.60741 79 3PX 0.41474 80 3PY 0.22770 81 3PZ 0.31604 82 4XX -0.02015 83 4YY 0.00176 84 4ZZ 0.00727 85 4XY 0.00611 86 4XZ 0.00290 87 4YZ 0.01224 88 12 H 1S 0.52903 89 2S 0.31873 90 13 H 1S 0.52921 91 2S 0.32549 92 14 C 1S 1.99209 93 2S 0.69808 94 2PX 0.57339 95 2PY 0.74476 96 2PZ 0.71319 97 3S 0.60741 98 3PX 0.41474 99 3PY 0.22770 100 3PZ 0.31604 101 4XX -0.02015 102 4YY 0.00176 103 4ZZ 0.00727 104 4XY 0.00611 105 4XZ 0.00290 106 4YZ 0.01224 107 15 H 1S 0.52921 108 2S 0.32549 109 16 H 1S 0.52903 110 2S 0.31873 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.097542 0.362287 0.370661 -0.030612 0.005838 0.000390 2 H 0.362287 0.573309 -0.043161 0.000390 -0.000092 -0.000007 3 H 0.370661 -0.043161 0.564548 0.005838 0.005138 -0.000092 4 C -0.030612 0.000390 0.005838 5.097539 0.370661 0.362287 5 H 0.005838 -0.000092 0.005138 0.370661 0.564548 -0.043161 6 H 0.000390 -0.000007 -0.000092 0.362287 -0.043161 0.573309 7 C 0.564508 -0.026899 -0.029618 -0.043039 -0.013395 0.005466 8 C -0.043039 0.005466 -0.013396 0.564508 -0.029618 -0.026899 9 H -0.059617 -0.007310 0.005452 0.006653 -0.000012 -0.000159 10 H 0.006653 -0.000159 -0.000012 -0.059617 0.005452 -0.007310 11 C -0.014198 0.000937 -0.006334 0.090641 -0.013430 -0.004595 12 H 0.000601 -0.000023 -0.000001 -0.007010 0.000917 -0.000779 13 H 0.000868 -0.000025 0.000433 -0.008624 -0.002766 0.000387 14 C 0.090641 -0.004596 -0.013431 -0.014197 -0.006334 0.000937 15 H -0.008624 0.000387 -0.002766 0.000868 0.000433 -0.000025 16 H -0.007011 -0.000779 0.000918 0.000601 -0.000001 -0.000023 7 8 9 10 11 12 1 C 0.564508 -0.043039 -0.059617 0.006653 -0.014198 0.000601 2 H -0.026899 0.005466 -0.007310 -0.000159 0.000937 -0.000023 3 H -0.029618 -0.013396 0.005452 -0.000012 -0.006334 -0.000001 4 C -0.043039 0.564508 0.006653 -0.059617 0.090641 -0.007010 5 H -0.013395 -0.029618 -0.000012 0.005452 -0.013430 0.000917 6 H 0.005466 -0.026899 -0.000159 -0.007310 -0.004595 -0.000779 7 C 4.789080 0.546476 0.369500 -0.045290 -0.022235 0.000448 8 C 0.546476 4.789080 -0.045290 0.369500 -0.013624 -0.002515 9 H 0.369500 -0.045290 0.617450 -0.008003 -0.000100 -0.000006 10 H -0.045290 0.369500 -0.008003 0.617450 0.000600 0.000400 11 C -0.022235 -0.013624 -0.000100 0.000600 5.023115 0.382184 12 H 0.000448 -0.002515 -0.000006 0.000400 0.382184 0.553318 13 H 0.000524 0.000309 0.000006 -0.000044 0.376815 -0.042359 14 C -0.013624 -0.022234 0.000600 -0.000100 0.570246 -0.034304 15 H 0.000309 0.000524 -0.000044 0.000006 -0.038184 0.004827 16 H -0.002515 0.000448 0.000400 -0.000006 -0.034304 -0.007933 13 14 15 16 1 C 0.000868 0.090641 -0.008624 -0.007011 2 H -0.000025 -0.004596 0.000387 -0.000779 3 H 0.000433 -0.013431 -0.002766 0.000918 4 C -0.008624 -0.014197 0.000868 0.000601 5 H -0.002766 -0.006334 0.000433 -0.000001 6 H 0.000387 0.000937 -0.000025 -0.000023 7 C 0.000524 -0.013624 0.000309 -0.002515 8 C 0.000309 -0.022234 0.000524 0.000448 9 H 0.000006 0.000600 -0.000044 0.000400 10 H -0.000044 -0.000100 0.000006 -0.000006 11 C 0.376815 0.570246 -0.038184 -0.034304 12 H -0.042359 -0.034304 0.004827 -0.007933 13 H 0.570651 -0.038185 -0.008126 0.004828 14 C -0.038185 5.023116 0.376815 0.382184 15 H -0.008126 0.376815 0.570650 -0.042359 16 H 0.004828 0.382184 -0.042359 0.553319 Mulliken charges: 1 1 C -0.336887 2 H 0.140275 3 H 0.155821 4 C -0.336886 5 H 0.155821 6 H 0.140275 7 C -0.079696 8 C -0.079697 9 H 0.120480 10 H 0.120480 11 C -0.297535 12 H 0.152234 13 H 0.145307 14 C -0.297535 15 H 0.145308 16 H 0.152235 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.040791 4 C -0.040791 7 C 0.040784 8 C 0.040783 11 C 0.000007 14 C 0.000008 APT charges: 1 1 C 0.067093 2 H 0.002112 3 H -0.004469 4 C 0.067092 5 H -0.004468 6 H 0.002111 7 C -0.060652 8 C -0.060649 9 H 0.005096 10 H 0.005095 11 C -0.008312 12 H -0.005163 13 H 0.004294 14 C -0.008312 15 H 0.004295 16 H -0.005164 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.064737 4 C 0.064735 7 C -0.055557 8 C -0.055554 11 C -0.009181 14 C -0.009180 Electronic spatial extent (au): = 615.1459 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3943 Y= 0.0000 Z= 0.0066 Tot= 0.3944 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.6397 YY= -35.6271 ZZ= -36.6987 XY= 0.0001 XZ= 2.5886 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9845 YY= 2.0281 ZZ= 0.9565 XY= 0.0001 XZ= 2.5886 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6318 YYY= 0.0000 ZZZ= 0.1695 XYY= 1.1115 XXY= 0.0000 XXZ= -1.8787 XZZ= 1.1864 YZZ= 0.0000 YYZ= -1.1639 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -429.1259 YYYY= -313.5804 ZZZZ= -102.6197 XXXY= 0.0004 XXXZ= 16.8038 YYYX= 0.0005 YYYZ= -0.0001 ZZZX= 2.7291 ZZZY= -0.0001 XXYY= -122.2788 XXZZ= -82.8068 YYZZ= -71.9663 XXYZ= 0.0000 YYXZ= 4.1388 ZZXY= -0.0001 N-N= 2.239832141540D+02 E-N=-9.900907421674D+02 KE= 2.321593945040D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.185307 15.884895 2 O -10.185294 15.882251 3 O -10.180973 15.878643 4 O -10.180382 15.889376 5 O -10.175700 15.876229 6 O -10.175197 15.885938 7 O -0.800264 1.459453 8 O -0.739311 1.504168 9 O -0.710801 1.510877 10 O -0.617144 1.380732 11 O -0.575811 1.289971 12 O -0.514845 1.306495 13 O -0.484993 0.939420 14 O -0.458414 0.945739 15 O -0.421554 1.228833 16 O -0.401228 1.247941 17 O -0.399904 1.130149 18 O -0.361254 1.135904 19 O -0.350040 1.226348 20 O -0.337462 1.174032 21 O -0.335089 0.968367 22 O -0.221105 1.137818 23 O -0.218921 1.196120 24 V -0.008602 1.398181 25 V 0.019584 1.404218 26 V 0.096113 0.931843 27 V 0.109806 0.882093 28 V 0.125102 1.613569 29 V 0.143897 0.879598 30 V 0.146745 1.063225 31 V 0.152167 0.997871 32 V 0.172589 1.036924 33 V 0.203534 1.222061 34 V 0.205530 0.992448 35 V 0.239714 1.091918 36 V 0.250015 1.128413 37 V 0.293467 1.369465 38 V 0.324236 1.238538 39 V 0.364901 1.499045 40 V 0.431818 1.411321 41 V 0.466038 1.532490 42 V 0.505008 1.574750 43 V 0.523900 1.618742 44 V 0.555611 1.879861 45 V 0.577123 1.939556 46 V 0.584256 1.751120 47 V 0.615809 1.783523 48 V 0.627046 2.388071 49 V 0.643079 2.068219 50 V 0.657927 2.211942 51 V 0.672459 1.947969 52 V 0.675424 2.385038 53 V 0.730264 2.462839 54 V 0.745279 2.539880 55 V 0.821012 2.570331 56 V 0.854567 2.813899 57 V 0.864381 2.532459 58 V 0.864605 2.888847 59 V 0.867206 2.865641 60 V 0.884810 2.849891 61 V 0.893858 2.572627 62 V 0.938568 2.742363 63 V 0.954064 2.625988 64 V 0.961269 2.620716 65 V 0.989675 2.655349 66 V 1.007514 2.267280 67 V 1.059711 2.315857 68 V 1.070440 2.305363 69 V 1.111727 2.483521 70 V 1.160853 2.262656 71 V 1.232201 2.332393 72 V 1.288517 2.253038 73 V 1.386703 2.461813 74 V 1.397956 2.553845 75 V 1.495522 2.678766 76 V 1.529707 2.643649 77 V 1.609279 2.800346 78 V 1.612277 2.739859 79 V 1.739607 2.933865 80 V 1.765007 2.937619 81 V 1.829716 3.011940 82 V 1.921683 3.075442 83 V 1.932273 3.255100 84 V 1.961079 3.111342 85 V 1.975766 3.274095 86 V 1.992857 3.313087 87 V 2.035614 3.415016 88 V 2.053451 3.288610 89 V 2.090326 3.447419 90 V 2.130531 3.536845 91 V 2.195238 3.547521 92 V 2.197775 3.484849 93 V 2.252003 3.599258 94 V 2.277814 3.511745 95 V 2.278320 3.519844 96 V 2.431923 3.691525 97 V 2.528527 4.114953 98 V 2.576605 4.024255 99 V 2.604568 4.395006 100 V 2.609234 3.964819 101 V 2.671197 4.158393 102 V 2.700699 4.543459 103 V 2.870209 4.727180 104 V 3.050020 4.809413 105 V 4.120154 10.153626 106 V 4.228970 10.370550 107 V 4.279249 10.129170 108 V 4.287425 10.294642 109 V 4.432526 10.396475 110 V 4.536930 10.242773 Total kinetic energy from orbitals= 2.321593945040D+02 Exact polarizability: 76.071 0.000 80.746 6.782 0.000 50.533 Approx polarizability: 130.576 0.000 137.842 12.364 0.000 74.236 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 --- -526.6970 -9.8743 -2.0031 -0.0007 0.0005 0.0006 Low frequencies --- 8.0649 136.1624 201.4820 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.9334602 3.1379298 0.8390782 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 -- -526.6970 136.1616 201.4809 Red. masses -- 8.2207 2.2123 3.8182 Frc consts -- 1.3436 0.0242 0.0913 IR Inten -- 5.8023 0.7841 0.9354 Atom AN X Y Z X Y Z X Y Z 1 6 0.36 -0.12 -0.11 0.10 -0.07 0.05 0.21 -0.11 -0.11 2 1 0.24 -0.10 -0.06 0.11 -0.06 0.13 0.30 -0.12 -0.16 3 1 -0.18 0.04 0.14 0.10 -0.13 0.02 -0.01 -0.05 -0.01 4 6 0.36 0.12 -0.11 -0.10 -0.07 -0.05 -0.21 -0.11 0.11 5 1 -0.18 -0.04 0.14 -0.10 -0.13 -0.02 0.01 -0.05 0.01 6 1 0.24 0.10 -0.06 -0.11 -0.06 -0.13 -0.30 -0.12 0.16 7 6 0.01 -0.07 -0.02 0.03 0.02 0.04 0.09 -0.05 -0.06 8 6 0.01 0.07 -0.02 -0.03 0.02 -0.04 -0.09 -0.05 0.06 9 1 -0.09 0.01 0.09 0.04 0.09 0.08 0.20 -0.04 -0.13 10 1 -0.09 -0.01 0.09 -0.04 0.09 -0.08 -0.20 -0.04 0.13 11 6 -0.38 -0.10 0.12 0.09 0.05 0.16 0.06 0.16 -0.13 12 1 0.12 0.04 -0.02 0.20 -0.19 0.29 -0.09 0.29 -0.19 13 1 0.09 0.05 -0.06 0.06 0.30 0.34 0.04 0.01 -0.22 14 6 -0.38 0.10 0.12 -0.09 0.05 -0.16 -0.06 0.16 0.13 15 1 0.09 -0.05 -0.06 -0.06 0.30 -0.34 -0.04 0.01 0.22 16 1 0.12 -0.04 -0.02 -0.20 -0.19 -0.29 0.09 0.29 0.19 4 5 6 A A A Frequencies -- 283.8355 374.9135 405.1780 Red. masses -- 2.7341 2.5519 2.9189 Frc consts -- 0.1298 0.2113 0.2823 IR Inten -- 0.3243 0.1106 2.3227 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.04 0.16 -0.02 0.22 -0.03 -0.04 0.04 0.03 2 1 -0.04 -0.03 0.27 -0.06 0.20 -0.33 0.12 0.03 -0.07 3 1 -0.14 -0.14 0.15 0.00 0.47 0.06 -0.29 0.09 0.13 4 6 -0.05 0.04 0.16 -0.02 -0.22 -0.03 0.04 0.04 -0.03 5 1 -0.14 0.14 0.15 0.00 -0.47 0.06 0.29 0.09 -0.13 6 1 -0.04 0.03 0.27 -0.06 -0.20 -0.33 -0.12 0.03 0.07 7 6 0.16 0.00 -0.09 0.10 0.00 0.05 0.02 0.06 -0.05 8 6 0.16 0.00 -0.09 0.10 0.00 0.05 -0.02 0.06 0.05 9 1 0.37 0.03 -0.22 0.15 -0.12 -0.06 0.14 0.02 -0.16 10 1 0.37 -0.03 -0.22 0.15 0.12 -0.06 -0.14 0.02 0.16 11 6 -0.10 0.00 -0.07 -0.08 0.00 0.01 0.25 -0.10 -0.07 12 1 -0.27 0.00 -0.05 -0.10 0.01 0.01 0.35 -0.09 -0.09 13 1 0.01 0.00 -0.14 -0.04 0.01 -0.01 0.31 -0.04 -0.06 14 6 -0.10 0.00 -0.07 -0.08 0.00 0.01 -0.25 -0.10 0.07 15 1 0.01 0.00 -0.14 -0.04 -0.01 -0.01 -0.31 -0.04 0.06 16 1 -0.27 0.00 -0.05 -0.10 -0.01 0.01 -0.35 -0.09 0.09 7 8 9 A A A Frequencies -- 490.9781 590.0437 626.7052 Red. masses -- 2.5057 1.9946 1.0930 Frc consts -- 0.3559 0.4091 0.2529 IR Inten -- 0.6437 0.0112 1.6406 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.02 -0.09 0.03 0.07 0.06 0.00 0.00 0.02 2 1 -0.06 0.03 -0.09 -0.13 0.04 -0.33 -0.02 0.01 0.06 3 1 0.31 0.09 -0.14 0.07 0.48 0.21 0.02 -0.03 0.00 4 6 -0.08 0.02 0.09 -0.03 0.07 -0.06 0.00 0.00 0.02 5 1 -0.31 0.09 0.14 -0.07 0.48 -0.21 0.02 0.03 0.00 6 1 0.06 0.03 0.09 0.13 0.04 0.33 -0.02 -0.01 0.06 7 6 -0.14 0.00 0.14 0.10 -0.11 0.11 0.02 0.00 0.01 8 6 0.14 0.00 -0.14 -0.10 -0.11 -0.11 0.02 0.00 0.01 9 1 -0.40 0.04 0.34 0.21 -0.02 0.10 0.04 -0.01 0.00 10 1 0.40 0.04 -0.34 -0.21 -0.02 -0.10 0.04 0.01 0.00 11 6 0.09 -0.03 -0.05 0.00 0.00 0.00 -0.03 0.00 -0.05 12 1 0.03 0.00 -0.06 0.03 0.00 0.00 0.47 -0.06 -0.07 13 1 0.08 -0.06 -0.07 -0.03 0.01 0.02 -0.45 0.06 0.25 14 6 -0.09 -0.03 0.05 0.00 0.00 0.00 -0.03 0.00 -0.05 15 1 -0.08 -0.06 0.07 0.03 0.01 -0.02 -0.45 -0.06 0.25 16 1 -0.03 0.00 0.06 -0.03 0.00 0.00 0.47 0.06 -0.07 10 11 12 A A A Frequencies -- 695.9487 782.2973 814.9234 Red. masses -- 1.2105 1.5037 1.1189 Frc consts -- 0.3454 0.5422 0.4378 IR Inten -- 24.0283 0.4998 0.1771 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.01 0.01 0.04 -0.02 0.00 0.01 0.03 2 1 0.32 -0.09 -0.28 -0.43 0.10 0.31 -0.28 0.03 0.06 3 1 -0.19 0.11 0.14 0.30 -0.13 -0.18 -0.31 0.15 0.19 4 6 0.00 0.04 0.01 -0.01 0.04 0.02 0.00 -0.01 0.03 5 1 -0.19 -0.11 0.14 -0.30 -0.13 0.18 -0.31 -0.15 0.19 6 1 0.32 0.09 -0.28 0.43 0.10 -0.31 -0.28 -0.03 0.06 7 6 -0.07 0.00 0.04 0.12 -0.03 -0.06 -0.02 -0.03 -0.01 8 6 -0.07 0.00 0.04 -0.12 -0.03 0.06 -0.02 0.03 -0.01 9 1 0.37 -0.05 -0.29 -0.12 0.02 0.14 -0.03 -0.02 0.00 10 1 0.37 0.05 -0.29 0.12 0.02 -0.14 -0.03 0.02 0.00 11 6 0.02 0.00 -0.02 0.04 -0.01 -0.01 0.02 -0.04 -0.02 12 1 0.02 0.00 -0.01 0.02 0.02 -0.03 0.34 -0.05 -0.06 13 1 -0.02 -0.01 0.00 0.10 -0.01 -0.05 0.33 0.13 -0.09 14 6 0.02 0.00 -0.02 -0.04 -0.01 0.01 0.02 0.04 -0.02 15 1 -0.02 0.01 0.00 -0.10 -0.01 0.05 0.33 -0.13 -0.09 16 1 0.02 0.00 -0.01 -0.02 0.01 0.03 0.34 0.05 -0.06 13 14 15 A A A Frequencies -- 856.6084 911.2834 949.9902 Red. masses -- 1.0294 1.1525 1.3726 Frc consts -- 0.4450 0.5639 0.7299 IR Inten -- 0.2567 14.1658 17.3485 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.03 0.00 -0.01 0.03 0.09 -0.03 2 1 0.08 -0.01 -0.03 -0.27 0.04 0.16 0.07 0.13 0.42 3 1 0.07 -0.02 -0.04 -0.26 0.05 0.12 0.04 -0.28 -0.18 4 6 0.00 0.00 0.00 -0.03 0.00 0.01 0.03 -0.09 -0.03 5 1 0.07 0.02 -0.04 0.26 0.05 -0.12 0.04 0.28 -0.18 6 1 0.08 0.01 -0.03 0.27 0.04 -0.16 0.07 -0.13 0.42 7 6 0.00 0.01 0.00 -0.02 0.00 0.01 -0.06 0.06 0.03 8 6 0.00 -0.01 0.00 0.02 0.00 -0.01 -0.06 -0.06 0.03 9 1 0.00 0.01 0.00 0.03 -0.03 -0.05 0.23 -0.10 -0.27 10 1 0.00 -0.01 0.00 -0.03 -0.03 0.05 0.23 0.10 -0.27 11 6 -0.01 0.01 -0.03 0.07 0.01 -0.02 -0.02 -0.01 0.01 12 1 -0.08 -0.43 0.24 -0.35 -0.12 0.11 0.10 0.04 -0.03 13 1 0.13 0.43 0.18 -0.35 -0.11 0.14 0.14 0.04 -0.05 14 6 -0.01 -0.01 -0.03 -0.07 0.01 0.02 -0.02 0.01 0.01 15 1 0.13 -0.43 0.18 0.35 -0.11 -0.14 0.14 -0.04 -0.05 16 1 -0.08 0.43 0.24 0.35 -0.12 -0.11 0.10 -0.04 -0.03 16 17 18 A A A Frequencies -- 971.3253 984.0052 994.3652 Red. masses -- 1.2903 1.3081 1.1405 Frc consts -- 0.7172 0.7462 0.6644 IR Inten -- 0.1098 2.7730 1.9509 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.07 0.05 -0.06 0.00 0.04 0.04 -0.01 -0.02 2 1 0.55 0.03 -0.01 0.32 -0.04 -0.19 -0.15 0.01 0.06 3 1 -0.19 -0.07 0.07 0.20 -0.02 -0.07 -0.19 0.05 0.08 4 6 -0.01 -0.07 0.05 0.06 0.00 -0.04 -0.04 -0.01 0.02 5 1 -0.19 0.07 0.07 -0.20 -0.02 0.07 0.19 0.05 -0.08 6 1 0.55 -0.03 -0.01 -0.32 -0.04 0.19 0.15 0.01 -0.06 7 6 0.00 0.05 -0.06 0.04 -0.01 -0.05 0.00 0.01 -0.01 8 6 0.00 -0.05 -0.06 -0.04 -0.01 0.05 0.00 0.01 0.01 9 1 -0.30 0.07 0.16 -0.26 0.04 0.19 -0.11 -0.01 0.06 10 1 -0.30 -0.07 0.16 0.26 0.04 -0.19 0.11 -0.01 -0.06 11 6 0.00 0.00 -0.01 0.05 0.02 -0.04 -0.05 -0.01 -0.04 12 1 0.11 0.04 -0.05 -0.03 -0.07 0.03 0.54 0.01 -0.12 13 1 0.06 0.01 -0.03 -0.40 -0.06 0.17 -0.27 0.06 0.15 14 6 0.00 0.00 -0.01 -0.05 0.02 0.04 0.05 -0.01 0.04 15 1 0.06 -0.01 -0.03 0.39 -0.06 -0.17 0.27 0.06 -0.15 16 1 0.11 -0.04 -0.05 0.03 -0.07 -0.03 -0.54 0.01 0.12 19 20 21 A A A Frequencies -- 1012.2266 1016.8735 1110.0350 Red. masses -- 1.1873 1.1259 1.6474 Frc consts -- 0.7167 0.6860 1.1960 IR Inten -- 27.5870 5.1414 1.5841 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.02 0.03 0.02 -0.02 0.00 0.07 0.03 0.05 2 1 0.08 -0.06 -0.19 0.00 -0.03 -0.08 -0.15 0.05 0.02 3 1 0.45 0.01 -0.14 -0.34 0.11 0.18 0.19 0.25 0.10 4 6 -0.06 0.02 0.03 -0.02 -0.02 0.00 0.07 -0.03 0.05 5 1 0.45 -0.01 -0.14 0.34 0.11 -0.18 0.19 -0.25 0.10 6 1 0.08 0.06 -0.19 0.00 -0.03 0.08 -0.15 -0.05 0.02 7 6 0.01 -0.01 -0.01 0.04 0.01 -0.04 -0.08 0.10 -0.07 8 6 0.01 0.01 -0.01 -0.04 0.01 0.04 -0.08 -0.10 -0.07 9 1 0.08 0.06 -0.01 -0.39 0.08 0.30 0.16 0.55 0.04 10 1 0.08 -0.06 -0.01 0.39 0.08 -0.30 0.16 -0.55 0.04 11 6 -0.05 0.00 0.02 -0.02 0.00 0.03 0.01 -0.01 0.00 12 1 0.30 0.13 -0.09 -0.13 0.02 0.03 -0.05 -0.03 0.02 13 1 0.28 0.09 -0.11 0.22 0.02 -0.10 -0.07 -0.03 0.03 14 6 -0.05 0.00 0.02 0.02 0.00 -0.03 0.01 0.01 0.00 15 1 0.28 -0.09 -0.11 -0.22 0.02 0.10 -0.07 0.03 0.03 16 1 0.30 -0.13 -0.09 0.13 0.02 -0.03 -0.05 0.03 0.02 22 23 24 A A A Frequencies -- 1114.4281 1255.9610 1260.3067 Red. masses -- 1.5290 1.4096 1.7984 Frc consts -- 1.1188 1.3101 1.6830 IR Inten -- 0.4869 0.0462 0.1203 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.12 0.00 0.02 0.00 0.02 0.00 -0.02 -0.05 2 1 0.38 0.13 0.31 -0.01 0.00 0.01 -0.07 -0.02 -0.02 3 1 -0.23 -0.21 -0.03 0.04 0.07 0.04 -0.27 -0.08 0.01 4 6 -0.03 0.12 0.00 -0.02 0.00 -0.02 0.00 0.02 -0.05 5 1 0.23 -0.21 0.03 -0.04 0.07 -0.04 -0.27 0.08 0.01 6 1 -0.38 0.13 -0.31 0.01 0.00 -0.01 -0.07 0.02 -0.02 7 6 0.02 -0.08 0.05 -0.01 0.00 -0.02 0.04 0.04 0.04 8 6 -0.02 -0.08 -0.05 0.01 0.00 0.02 0.04 -0.04 0.04 9 1 -0.13 -0.32 -0.01 -0.06 -0.10 -0.06 0.09 0.26 0.15 10 1 0.13 -0.32 0.01 0.06 -0.10 0.06 0.09 -0.26 0.15 11 6 0.00 0.00 0.00 0.04 0.00 0.12 -0.02 0.17 0.00 12 1 0.01 0.00 0.00 0.09 0.44 -0.15 0.00 0.37 -0.10 13 1 0.01 0.01 0.00 -0.14 -0.45 -0.08 0.07 0.36 0.06 14 6 0.00 0.00 0.00 -0.04 0.00 -0.12 -0.02 -0.17 0.00 15 1 -0.01 0.01 0.00 0.14 -0.45 0.08 0.07 -0.36 0.06 16 1 -0.01 0.00 0.00 -0.09 0.44 0.15 0.00 -0.37 -0.10 25 26 27 A A A Frequencies -- 1281.0077 1326.6377 1454.2625 Red. masses -- 1.4688 1.5000 1.2165 Frc consts -- 1.4201 1.5554 1.5158 IR Inten -- 0.2659 1.5376 0.8160 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 0.09 -0.06 0.00 -0.06 0.01 0.00 0.02 2 1 -0.04 0.01 0.04 0.03 -0.02 -0.08 -0.20 -0.05 -0.40 3 1 0.25 0.27 0.14 -0.19 -0.23 -0.11 -0.10 -0.36 -0.10 4 6 -0.06 0.00 -0.09 -0.06 0.00 -0.06 -0.01 0.00 -0.02 5 1 -0.25 0.27 -0.14 -0.19 0.23 -0.11 0.10 -0.36 0.10 6 1 0.04 0.01 -0.04 0.03 0.02 -0.08 0.20 -0.05 0.40 7 6 -0.05 0.02 -0.08 0.05 0.01 0.06 0.05 0.06 0.05 8 6 0.05 0.02 0.08 0.05 -0.01 0.06 -0.05 0.06 -0.05 9 1 -0.23 -0.42 -0.24 0.21 0.41 0.22 -0.11 -0.34 -0.09 10 1 0.23 -0.42 0.24 0.21 -0.41 0.22 0.11 -0.34 0.09 11 6 -0.01 0.00 -0.03 -0.01 -0.09 0.00 0.00 0.00 0.00 12 1 -0.02 -0.10 0.03 0.08 -0.21 0.05 -0.01 0.01 0.00 13 1 0.08 0.13 0.00 0.05 -0.20 -0.09 -0.01 0.00 0.00 14 6 0.01 0.00 0.03 -0.01 0.09 0.00 0.00 0.00 0.00 15 1 -0.08 0.13 0.00 0.05 0.20 -0.09 0.01 0.00 0.00 16 1 0.02 -0.10 -0.03 0.08 0.21 0.05 0.01 0.01 0.00 28 29 30 A A A Frequencies -- 1492.8235 1513.9682 1567.6610 Red. masses -- 1.1082 1.6240 1.4398 Frc consts -- 1.4550 2.1931 2.0847 IR Inten -- 1.1843 6.8909 2.5887 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.03 -0.01 0.04 -0.03 -0.05 -0.05 2 1 0.00 0.00 0.00 -0.27 -0.05 -0.41 0.09 -0.02 0.25 3 1 0.01 0.00 0.00 -0.08 -0.30 -0.05 0.03 0.32 0.08 4 6 0.00 0.00 0.00 0.03 0.01 0.04 -0.03 0.05 -0.05 5 1 -0.01 0.00 0.00 -0.08 0.30 -0.05 0.03 -0.32 0.08 6 1 0.00 0.00 0.00 -0.27 0.05 -0.41 0.09 0.02 0.25 7 6 0.00 0.00 0.00 0.02 0.16 0.01 0.02 0.05 0.02 8 6 0.00 0.00 0.00 0.02 -0.16 0.01 0.02 -0.05 0.02 9 1 0.00 -0.01 0.00 -0.15 -0.22 -0.13 -0.04 -0.06 -0.01 10 1 0.00 -0.01 0.00 -0.15 0.22 -0.13 -0.04 0.06 -0.01 11 6 -0.01 0.07 0.00 -0.02 0.01 0.00 -0.02 0.10 0.01 12 1 0.19 -0.40 0.24 0.08 -0.10 0.06 0.18 -0.27 0.20 13 1 0.02 -0.38 -0.31 0.02 -0.10 -0.09 0.03 -0.27 -0.27 14 6 0.01 0.07 0.00 -0.02 -0.01 0.00 -0.02 -0.10 0.01 15 1 -0.02 -0.38 0.31 0.02 0.10 -0.09 0.03 0.27 -0.27 16 1 -0.19 -0.40 -0.24 0.08 0.10 0.06 0.18 0.27 0.20 31 32 33 A A A Frequencies -- 1612.9425 1616.7496 3152.3741 Red. masses -- 2.4766 2.3697 1.0816 Frc consts -- 3.7962 3.6494 6.3326 IR Inten -- 1.2997 0.6287 4.0100 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.08 -0.06 -0.10 -0.10 -0.10 0.00 -0.01 0.00 2 1 0.07 -0.06 0.21 0.16 -0.08 0.33 0.01 0.20 -0.02 3 1 0.06 0.35 0.07 0.06 0.38 0.03 0.02 -0.03 0.06 4 6 -0.06 0.08 -0.06 0.10 -0.10 0.10 0.00 -0.01 0.00 5 1 0.06 -0.35 0.07 -0.06 0.38 -0.03 -0.02 -0.03 -0.06 6 1 0.07 0.06 0.21 -0.16 -0.08 -0.33 -0.01 0.20 0.02 7 6 0.06 0.16 0.04 0.11 0.10 0.11 -0.03 0.03 -0.04 8 6 0.06 -0.16 0.04 -0.11 0.10 -0.11 0.03 0.03 0.04 9 1 -0.10 -0.14 -0.05 -0.09 -0.37 -0.04 0.34 -0.31 0.49 10 1 -0.10 0.14 -0.05 0.09 -0.37 0.04 -0.34 -0.31 -0.49 11 6 0.00 -0.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.12 0.22 -0.21 -0.01 0.00 0.00 0.00 -0.01 -0.02 13 1 0.04 0.22 0.24 -0.01 0.00 0.01 0.02 -0.02 0.03 14 6 0.00 0.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.04 -0.22 0.24 0.01 0.00 -0.01 -0.02 -0.02 -0.03 16 1 -0.12 -0.22 -0.21 0.01 0.00 0.00 0.00 -0.01 0.02 34 35 36 A A A Frequencies -- 3161.8939 3162.7762 3170.0455 Red. masses -- 1.0534 1.0647 1.0617 Frc consts -- 6.2047 6.2753 6.2862 IR Inten -- 3.0086 23.4168 26.8798 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 -0.01 -0.03 -0.02 -0.02 -0.03 -0.03 2 1 -0.01 -0.15 0.02 0.02 0.48 -0.06 0.02 0.51 -0.06 3 1 -0.04 0.05 -0.13 0.10 -0.12 0.29 0.12 -0.15 0.35 4 6 -0.01 0.01 -0.01 -0.01 0.03 -0.02 0.02 -0.03 0.03 5 1 0.04 0.05 0.13 0.10 0.12 0.29 -0.12 -0.15 -0.35 6 1 0.01 -0.15 -0.02 0.02 -0.48 -0.06 -0.02 0.51 0.06 7 6 -0.01 0.00 -0.01 -0.02 0.02 -0.02 0.01 0.00 0.01 8 6 0.01 0.00 0.01 -0.02 -0.02 -0.02 -0.01 0.00 -0.01 9 1 0.05 -0.05 0.07 0.19 -0.18 0.28 -0.08 0.07 -0.12 10 1 -0.05 -0.05 -0.07 0.19 0.18 0.28 0.08 0.07 0.12 11 6 0.02 -0.04 0.01 0.00 -0.01 0.00 0.01 -0.01 0.00 12 1 0.05 0.19 0.34 0.01 0.03 0.05 0.02 0.07 0.12 13 1 -0.24 0.26 -0.41 -0.03 0.04 -0.06 -0.08 0.09 -0.13 14 6 -0.02 -0.04 -0.01 0.00 0.01 0.00 -0.01 -0.01 0.00 15 1 0.24 0.26 0.41 -0.03 -0.04 -0.06 0.08 0.09 0.13 16 1 -0.05 0.19 -0.34 0.01 -0.03 0.05 -0.02 0.07 -0.12 37 38 39 A A A Frequencies -- 3174.0548 3177.0730 3238.5977 Red. masses -- 1.0664 1.0830 1.1144 Frc consts -- 6.3301 6.4407 6.8867 IR Inten -- 10.4198 7.5635 1.0405 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.02 -0.02 0.00 -0.02 0.02 2 1 0.00 0.01 0.00 0.01 0.28 -0.03 0.01 0.15 -0.01 3 1 -0.01 0.02 -0.04 0.09 -0.11 0.26 -0.06 0.07 -0.17 4 6 0.00 0.00 0.00 -0.01 0.02 -0.02 0.00 -0.02 -0.02 5 1 -0.01 -0.02 -0.04 0.09 0.11 0.26 0.06 0.07 0.17 6 1 0.00 -0.01 0.00 0.01 -0.28 -0.03 -0.01 0.15 0.01 7 6 -0.01 0.01 -0.01 0.03 -0.02 0.04 0.00 0.00 0.00 8 6 -0.01 -0.01 -0.01 0.03 0.02 0.04 0.00 0.00 0.00 9 1 0.09 -0.09 0.14 -0.28 0.26 -0.40 -0.01 0.01 -0.02 10 1 0.09 0.09 0.14 -0.28 -0.26 -0.40 0.01 0.01 0.02 11 6 -0.02 0.05 0.00 0.00 0.01 0.00 0.02 0.01 0.06 12 1 -0.05 -0.20 -0.36 -0.01 -0.05 -0.10 -0.06 -0.27 -0.46 13 1 0.24 -0.26 0.40 0.06 -0.07 0.10 -0.17 0.19 -0.27 14 6 -0.02 -0.05 0.00 0.00 -0.01 0.00 -0.02 0.01 -0.06 15 1 0.24 0.26 0.40 0.06 0.07 0.10 0.17 0.19 0.27 16 1 -0.05 0.20 -0.36 -0.01 0.05 -0.10 0.06 -0.27 0.46 40 41 42 A A A Frequencies -- 3244.4092 3246.7711 3262.8891 Red. masses -- 1.1144 1.1140 1.1168 Frc consts -- 6.9111 6.9191 7.0053 IR Inten -- 8.1454 15.9399 22.3090 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.05 -0.04 -0.01 0.05 -0.04 0.00 0.01 -0.01 2 1 -0.03 -0.42 0.04 -0.02 -0.38 0.03 0.00 -0.05 0.00 3 1 0.17 -0.19 0.48 0.16 -0.18 0.47 0.02 -0.02 0.06 4 6 -0.01 -0.05 -0.04 0.01 0.05 0.04 0.00 -0.01 -0.01 5 1 0.17 0.19 0.48 -0.16 -0.18 -0.47 0.02 0.02 0.06 6 1 -0.03 0.42 0.04 0.02 -0.38 -0.03 0.00 0.05 0.00 7 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.04 -0.04 0.06 0.03 -0.03 0.05 0.00 0.00 0.01 10 1 0.04 0.04 0.06 -0.03 -0.03 -0.05 0.00 0.00 0.01 11 6 0.00 0.00 0.01 0.01 0.00 0.02 -0.02 -0.01 -0.07 12 1 -0.01 -0.04 -0.07 -0.02 -0.10 -0.17 0.06 0.28 0.48 13 1 -0.02 0.02 -0.02 -0.07 0.08 -0.12 0.19 -0.22 0.31 14 6 0.00 0.00 0.01 -0.01 0.00 -0.02 -0.02 0.01 -0.07 15 1 -0.02 -0.02 -0.02 0.07 0.08 0.12 0.19 0.22 0.31 16 1 -0.01 0.04 -0.07 0.02 -0.10 0.17 0.06 -0.28 0.48 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 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 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 415.83565 521.83576 800.10020 X 0.99977 0.00000 0.02153 Y 0.00000 1.00000 0.00000 Z -0.02153 0.00000 0.99977 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.20829 0.16598 0.10825 Rotational constants (GHZ): 4.34003 3.45845 2.25564 1 imaginary frequencies ignored. Zero-point vibrational energy 369028.9 (Joules/Mol) 88.20002 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 195.91 289.89 408.38 539.42 582.96 (Kelvin) 706.41 848.94 901.69 1001.31 1125.55 1172.49 1232.47 1311.13 1366.82 1397.52 1415.76 1430.67 1456.37 1463.05 1597.09 1603.41 1807.05 1813.30 1843.08 1908.73 2092.36 2147.84 2178.26 2255.51 2320.66 2326.14 4535.56 4549.25 4550.52 4560.98 4566.75 4571.09 4659.61 4667.98 4671.37 4694.56 Zero-point correction= 0.140556 (Hartree/Particle) Thermal correction to Energy= 0.146978 Thermal correction to Enthalpy= 0.147922 Thermal correction to Gibbs Free Energy= 0.110982 Sum of electronic and zero-point Energies= -234.403330 Sum of electronic and thermal Energies= -234.396908 Sum of electronic and thermal Enthalpies= -234.395964 Sum of electronic and thermal Free Energies= -234.432903 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.230 24.807 77.746 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.654 Vibrational 90.452 18.845 11.962 Vibration 1 0.614 1.917 2.857 Vibration 2 0.638 1.838 2.120 Vibration 3 0.682 1.704 1.510 Vibration 4 0.746 1.524 1.060 Vibration 5 0.770 1.459 0.944 Vibration 6 0.847 1.270 0.681 Vibration 7 0.947 1.053 0.467 Q Log10(Q) Ln(Q) Total Bot 0.894855D-51 -51.048247 -117.542933 Total V=0 0.400626D+14 13.602739 31.321464 Vib (Bot) 0.205262D-63 -63.687691 -146.646328 Vib (Bot) 1 0.149487D+01 0.174603 0.402037 Vib (Bot) 2 0.989087D+00 -0.004765 -0.010973 Vib (Bot) 3 0.675993D+00 -0.170058 -0.391573 Vib (Bot) 4 0.483967D+00 -0.315184 -0.725738 Vib (Bot) 5 0.438223D+00 -0.358305 -0.825028 Vib (Bot) 6 0.337417D+00 -0.471833 -1.086435 Vib (Bot) 7 0.255653D+00 -0.592348 -1.363933 Vib (V=0) 0.918957D+01 0.963295 2.218069 Vib (V=0) 1 0.207627D+01 0.317284 0.730573 Vib (V=0) 2 0.160828D+01 0.206363 0.475168 Vib (V=0) 3 0.134081D+01 0.127368 0.293276 Vib (V=0) 4 0.119586D+01 0.077681 0.178868 Vib (V=0) 5 0.116486D+01 0.066274 0.152601 Vib (V=0) 6 0.110320D+01 0.042654 0.098215 Vib (V=0) 7 0.106157D+01 0.025948 0.059747 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.149158D+06 5.173646 11.912761 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004331 0.000009405 -0.000003167 2 1 -0.000008583 0.000000380 0.000002300 3 1 -0.000003955 0.000002771 -0.000003648 4 6 0.000004869 -0.000009312 -0.000003182 5 1 -0.000004157 -0.000002920 -0.000003936 6 1 -0.000008985 -0.000000384 0.000002352 7 6 0.000009619 -0.000005307 0.000000306 8 6 0.000008668 0.000005235 0.000000034 9 1 0.000000964 -0.000000590 0.000001215 10 1 0.000000864 0.000000561 0.000001116 11 6 -0.000007925 -0.000001868 0.000002714 12 1 0.000000504 -0.000003491 0.000000750 13 1 0.000005773 0.000004622 0.000000080 14 6 -0.000007244 0.000001733 0.000002374 15 1 0.000005514 -0.000004415 0.000000189 16 1 -0.000000257 0.000003579 0.000000503 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009619 RMS 0.000004507 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000019719 RMS 0.000004867 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03372 0.00166 0.00690 0.01125 0.01502 Eigenvalues --- 0.01731 0.01976 0.02215 0.02530 0.02572 Eigenvalues --- 0.02961 0.02975 0.03369 0.04370 0.04904 Eigenvalues --- 0.04978 0.05161 0.05470 0.05595 0.05756 Eigenvalues --- 0.06091 0.06512 0.07464 0.09212 0.12103 Eigenvalues --- 0.12616 0.14101 0.16767 0.35286 0.35378 Eigenvalues --- 0.35939 0.35968 0.35998 0.36021 0.36191 Eigenvalues --- 0.36643 0.36675 0.36724 0.37554 0.46062 Eigenvalues --- 0.46280 0.50298 Eigenvectors required to have negative eigenvalues: R8 R4 D39 D43 D3 1 -0.58160 -0.58159 0.18737 -0.18737 -0.17758 D16 D17 D4 A9 A5 1 0.17758 0.15018 -0.15018 0.11871 0.11871 Angle between quadratic step and forces= 38.13 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00014689 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05470 0.00000 0.00000 0.00000 0.00000 2.05469 R2 2.04844 0.00000 0.00000 -0.00001 -0.00001 2.04844 R3 2.61363 0.00000 0.00000 0.00000 0.00000 2.61363 R4 4.29374 0.00000 0.00000 -0.00006 -0.00006 4.29368 R5 2.04844 0.00000 0.00000 -0.00001 -0.00001 2.04844 R6 2.05470 0.00000 0.00000 0.00000 0.00000 2.05469 R7 2.61363 0.00000 0.00000 0.00000 0.00000 2.61363 R8 4.29377 0.00000 0.00000 -0.00009 -0.00009 4.29368 R9 2.65924 0.00000 0.00000 0.00002 0.00002 2.65926 R10 2.05806 0.00000 0.00000 0.00000 0.00000 2.05805 R11 2.05806 0.00000 0.00000 0.00000 0.00000 2.05805 R12 2.04882 0.00000 0.00000 0.00000 0.00000 2.04881 R13 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R14 2.61929 -0.00001 0.00000 -0.00001 -0.00001 2.61928 R15 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R16 2.04882 0.00000 0.00000 0.00000 0.00000 2.04881 A1 1.99837 0.00000 0.00000 -0.00003 -0.00003 1.99834 A2 2.09492 0.00000 0.00000 0.00009 0.00009 2.09501 A3 1.82360 -0.00001 0.00000 -0.00013 -0.00013 1.82348 A4 2.10580 0.00000 0.00000 -0.00004 -0.00004 2.10576 A5 1.47756 -0.00001 0.00000 -0.00016 -0.00016 1.47740 A6 1.78452 0.00002 0.00000 0.00020 0.00020 1.78472 A7 1.99837 0.00000 0.00000 -0.00003 -0.00003 1.99834 A8 2.10580 0.00000 0.00000 -0.00004 -0.00004 2.10576 A9 1.47755 -0.00001 0.00000 -0.00015 -0.00015 1.47740 A10 2.09492 0.00000 0.00000 0.00010 0.00010 2.09501 A11 1.82362 -0.00001 0.00000 -0.00014 -0.00014 1.82348 A12 1.78452 0.00002 0.00000 0.00020 0.00020 1.78472 A13 2.12990 -0.00001 0.00000 -0.00009 -0.00009 2.12981 A14 2.07107 0.00000 0.00000 0.00004 0.00004 2.07111 A15 2.05800 0.00000 0.00000 0.00005 0.00005 2.05804 A16 2.12990 -0.00001 0.00000 -0.00009 -0.00009 2.12981 A17 2.07107 0.00000 0.00000 0.00004 0.00004 2.07111 A18 2.05800 0.00000 0.00000 0.00005 0.00005 2.05804 A19 1.59390 0.00000 0.00000 0.00008 0.00008 1.59399 A20 1.58459 0.00000 0.00000 -0.00014 -0.00014 1.58446 A21 1.90448 0.00000 0.00000 -0.00004 -0.00004 1.90444 A22 2.00996 0.00000 0.00000 0.00000 0.00000 2.00996 A23 2.09540 0.00000 0.00000 -0.00006 -0.00006 2.09534 A24 2.09384 0.00000 0.00000 0.00009 0.00009 2.09393 A25 1.90448 0.00000 0.00000 -0.00004 -0.00004 1.90444 A26 1.58458 0.00000 0.00000 -0.00013 -0.00013 1.58446 A27 1.59390 0.00000 0.00000 0.00009 0.00009 1.59399 A28 2.09384 0.00000 0.00000 0.00009 0.00009 2.09393 A29 2.09540 0.00000 0.00000 -0.00006 -0.00006 2.09534 A30 2.00996 0.00000 0.00000 0.00000 0.00000 2.00996 D1 3.01629 0.00000 0.00000 -0.00004 -0.00004 3.01625 D2 0.11440 0.00000 0.00000 -0.00006 -0.00006 0.11434 D3 -0.57784 0.00000 0.00000 0.00001 0.00001 -0.57783 D4 2.80345 0.00000 0.00000 0.00000 0.00000 2.80344 D5 1.01085 -0.00001 0.00000 -0.00007 -0.00007 1.01078 D6 -1.89105 0.00000 0.00000 -0.00009 -0.00009 -1.89114 D7 -3.05929 -0.00001 0.00000 -0.00013 -0.00013 -3.05942 D8 1.09036 0.00000 0.00000 -0.00016 -0.00016 1.09019 D9 -0.92012 0.00000 0.00000 -0.00016 -0.00016 -0.92029 D10 1.23504 0.00000 0.00000 -0.00006 -0.00006 1.23498 D11 -0.89850 0.00000 0.00000 -0.00009 -0.00009 -0.89859 D12 -2.90898 0.00000 0.00000 -0.00009 -0.00009 -2.90907 D13 -0.86362 0.00000 0.00000 0.00001 0.00001 -0.86361 D14 -2.99717 0.00000 0.00000 -0.00002 -0.00002 -2.99719 D15 1.27554 0.00000 0.00000 -0.00002 -0.00002 1.27552 D16 0.57785 0.00000 0.00000 -0.00002 -0.00002 0.57783 D17 -2.80344 0.00000 0.00000 0.00000 0.00000 -2.80344 D18 -3.01629 0.00000 0.00000 0.00004 0.00004 -3.01625 D19 -0.11440 0.00000 0.00000 0.00006 0.00006 -0.11434 D20 -1.01083 0.00000 0.00000 0.00006 0.00006 -1.01078 D21 1.89106 0.00000 0.00000 0.00007 0.00007 1.89114 D22 2.90895 0.00000 0.00000 0.00012 0.00012 2.90907 D23 0.89847 0.00000 0.00000 0.00012 0.00012 0.89859 D24 -1.23507 0.00000 0.00000 0.00009 0.00009 -1.23498 D25 0.92010 0.00000 0.00000 0.00019 0.00019 0.92029 D26 -1.09038 0.00000 0.00000 0.00019 0.00019 -1.09019 D27 3.05926 0.00001 0.00000 0.00015 0.00015 3.05942 D28 -1.27557 0.00000 0.00000 0.00005 0.00005 -1.27552 D29 2.99714 0.00000 0.00000 0.00005 0.00005 2.99719 D30 0.86360 0.00000 0.00000 0.00002 0.00002 0.86361 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 -2.90361 0.00000 0.00000 -0.00001 -0.00001 -2.90362 D33 2.90361 0.00000 0.00000 0.00002 0.00002 2.90362 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D36 1.78927 -0.00001 0.00000 -0.00016 -0.00016 1.78911 D37 -1.80168 0.00000 0.00000 -0.00007 -0.00007 -1.80174 D38 1.80170 0.00000 0.00000 0.00004 0.00004 1.80174 D39 -2.69223 0.00000 0.00000 -0.00010 -0.00010 -2.69233 D40 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D41 -1.78925 0.00001 0.00000 0.00014 0.00014 -1.78911 D42 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D43 2.69225 0.00000 0.00000 0.00008 0.00008 2.69233 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000423 0.001800 YES RMS Displacement 0.000147 0.001200 YES Predicted change in Energy=-1.429150D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0873 -DE/DX = 0.0 ! ! R2 R(1,3) 1.084 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3831 -DE/DX = 0.0 ! ! R4 R(1,14) 2.2721 -DE/DX = 0.0 ! ! R5 R(4,5) 1.084 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0873 -DE/DX = 0.0 ! ! R7 R(4,8) 1.3831 -DE/DX = 0.0 ! ! R8 R(4,11) 2.2722 -DE/DX = 0.0 ! ! R9 R(7,8) 1.4072 -DE/DX = 0.0 ! ! R10 R(7,9) 1.0891 -DE/DX = 0.0 ! ! R11 R(8,10) 1.0891 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0842 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0863 -DE/DX = 0.0 ! ! R14 R(11,14) 1.3861 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0863 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0842 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.498 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.0301 -DE/DX = 0.0 ! ! A3 A(2,1,14) 104.4848 -DE/DX = 0.0 ! ! A4 A(3,1,7) 120.6535 -DE/DX = 0.0 ! ! A5 A(3,1,14) 84.6581 -DE/DX = 0.0 ! ! A6 A(7,1,14) 102.2456 -DE/DX = 0.0 ! ! A7 A(5,4,6) 114.498 -DE/DX = 0.0 ! ! A8 A(5,4,8) 120.6536 -DE/DX = 0.0 ! ! A9 A(5,4,11) 84.6577 -DE/DX = 0.0 ! ! A10 A(6,4,8) 120.0299 -DE/DX = 0.0 ! ! A11 A(6,4,11) 104.4855 -DE/DX = 0.0 ! ! A12 A(8,4,11) 102.2456 -DE/DX = 0.0 ! ! A13 A(1,7,8) 122.0341 -DE/DX = 0.0 ! ! A14 A(1,7,9) 118.6634 -DE/DX = 0.0 ! ! A15 A(8,7,9) 117.9146 -DE/DX = 0.0 ! ! A16 A(4,8,7) 122.0342 -DE/DX = 0.0 ! ! A17 A(4,8,10) 118.6633 -DE/DX = 0.0 ! ! A18 A(7,8,10) 117.9145 -DE/DX = 0.0 ! ! A19 A(4,11,12) 91.3239 -DE/DX = 0.0 ! ! A20 A(4,11,13) 90.7905 -DE/DX = 0.0 ! ! A21 A(4,11,14) 109.1184 -DE/DX = 0.0 ! ! A22 A(12,11,13) 115.162 -DE/DX = 0.0 ! ! A23 A(12,11,14) 120.0574 -DE/DX = 0.0 ! ! A24 A(13,11,14) 119.968 -DE/DX = 0.0 ! ! A25 A(1,14,11) 109.1187 -DE/DX = 0.0 ! ! A26 A(1,14,15) 90.79 -DE/DX = 0.0 ! ! A27 A(1,14,16) 91.3236 -DE/DX = 0.0 ! ! A28 A(11,14,15) 119.9683 -DE/DX = 0.0 ! ! A29 A(11,14,16) 120.0574 -DE/DX = 0.0 ! ! A30 A(15,14,16) 115.162 -DE/DX = 0.0 ! ! D1 D(2,1,7,8) 172.8209 -DE/DX = 0.0 ! ! D2 D(2,1,7,9) 6.5544 -DE/DX = 0.0 ! ! D3 D(3,1,7,8) -33.1078 -DE/DX = 0.0 ! ! D4 D(3,1,7,9) 160.6257 -DE/DX = 0.0 ! ! D5 D(14,1,7,8) 57.9173 -DE/DX = 0.0 ! ! D6 D(14,1,7,9) -108.3492 -DE/DX = 0.0 ! ! D7 D(2,1,14,11) -175.2842 -DE/DX = 0.0 ! ! D8 D(2,1,14,15) 62.4727 -DE/DX = 0.0 ! ! D9 D(2,1,14,16) -52.7192 -DE/DX = 0.0 ! ! D10 D(3,1,14,11) 70.7628 -DE/DX = 0.0 ! ! D11 D(3,1,14,15) -51.4802 -DE/DX = 0.0 ! ! D12 D(3,1,14,16) -166.6721 -DE/DX = 0.0 ! ! D13 D(7,1,14,11) -49.4821 -DE/DX = 0.0 ! ! D14 D(7,1,14,15) -171.7251 -DE/DX = 0.0 ! ! D15 D(7,1,14,16) 73.083 -DE/DX = 0.0 ! ! D16 D(5,4,8,7) 33.1083 -DE/DX = 0.0 ! ! D17 D(5,4,8,10) -160.6254 -DE/DX = 0.0 ! ! D18 D(6,4,8,7) -172.8207 -DE/DX = 0.0 ! ! D19 D(6,4,8,10) -6.5544 -DE/DX = 0.0 ! ! D20 D(11,4,8,7) -57.9163 -DE/DX = 0.0 ! ! D21 D(11,4,8,10) 108.35 -DE/DX = 0.0 ! ! D22 D(5,4,11,12) 166.6706 -DE/DX = 0.0 ! ! D23 D(5,4,11,13) 51.4786 -DE/DX = 0.0 ! ! D24 D(5,4,11,14) -70.7643 -DE/DX = 0.0 ! ! D25 D(6,4,11,12) 52.7177 -DE/DX = 0.0 ! ! D26 D(6,4,11,13) -62.4742 -DE/DX = 0.0 ! ! D27 D(6,4,11,14) 175.2828 -DE/DX = 0.0 ! ! D28 D(8,4,11,12) -73.0845 -DE/DX = 0.0 ! ! D29 D(8,4,11,13) 171.7235 -DE/DX = 0.0 ! ! D30 D(8,4,11,14) 49.4806 -DE/DX = 0.0 ! ! D31 D(1,7,8,4) -0.0003 -DE/DX = 0.0 ! ! D32 D(1,7,8,10) -166.3647 -DE/DX = 0.0 ! ! D33 D(9,7,8,4) 166.3643 -DE/DX = 0.0 ! ! D34 D(9,7,8,10) -0.0001 -DE/DX = 0.0 ! ! D35 D(4,11,14,1) 0.0007 -DE/DX = 0.0 ! ! D36 D(4,11,14,15) 102.5175 -DE/DX = 0.0 ! ! D37 D(4,11,14,16) -103.2284 -DE/DX = 0.0 ! ! D38 D(12,11,14,1) 103.2299 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) -154.2533 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) 0.0008 -DE/DX = 0.0 ! ! D41 D(13,11,14,1) -102.5164 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) 0.0004 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 4 minutes 13.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 17 15:30:16 2016.