Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9056. 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. 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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 06-Mar-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\ch3114\Labs yr 3\Transition States\Exercise 1\3\reacti on\reaction-optfreq-b3lyp-ts.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity integr al=grid=ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-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=4,11=1,14=-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=1,11=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; ------------------------- reaction-optfreq-b3lyp-ts ------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.2627 -0.70161 -0.28502 H -1.85066 -1.21686 -1.04409 C -1.25788 0.70956 -0.28502 H -1.84227 1.22884 -1.04409 C -0.37473 1.41119 0.50973 H -0.06024 1.03992 1.48016 H -0.25743 2.48124 0.40107 C -0.38444 -1.4092 0.5097 H -0.06719 -1.04007 1.48002 H -0.27398 -2.47993 0.40084 C 1.45858 0.68648 -0.2539 H 1.9874 1.24069 0.51142 H 1.29702 1.2395 -1.17135 C 1.45436 -0.69528 -0.25429 H 1.28854 -1.24688 -1.17179 H 1.97966 -1.25332 0.51061 Add virtual bond connecting atoms C11 and C5 Dist= 4.00D+00. Add virtual bond connecting atoms C14 and C8 Dist= 4.00D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0897 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4112 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.3797 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0897 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.3798 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0856 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.0819 calculate D2E/DX2 analytically ! ! R8 R(5,11) 2.1141 calculate D2E/DX2 analytically ! ! R9 R(8,9) 1.0856 calculate D2E/DX2 analytically ! ! R10 R(8,10) 1.0819 calculate D2E/DX2 analytically ! ! R11 R(8,14) 2.1153 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.0828 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.0833 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.3818 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0833 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0828 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.3394 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 120.1464 calculate D2E/DX2 analytically ! ! A3 A(3,1,8) 120.7094 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 118.3413 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 120.7088 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 120.1444 calculate D2E/DX2 analytically ! ! A7 A(3,5,6) 121.763 calculate D2E/DX2 analytically ! ! A8 A(3,5,7) 120.9614 calculate D2E/DX2 analytically ! ! A9 A(3,5,11) 99.944 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 113.3667 calculate D2E/DX2 analytically ! ! A11 A(6,5,11) 87.3882 calculate D2E/DX2 analytically ! ! A12 A(7,5,11) 102.0488 calculate D2E/DX2 analytically ! ! A13 A(1,8,9) 121.7688 calculate D2E/DX2 analytically ! ! A14 A(1,8,10) 120.97 calculate D2E/DX2 analytically ! ! A15 A(1,8,14) 99.9165 calculate D2E/DX2 analytically ! ! A16 A(9,8,10) 113.3683 calculate D2E/DX2 analytically ! ! A17 A(9,8,14) 87.3648 calculate D2E/DX2 analytically ! ! A18 A(10,8,14) 102.0595 calculate D2E/DX2 analytically ! ! A19 A(5,11,12) 89.5857 calculate D2E/DX2 analytically ! ! A20 A(5,11,13) 90.0907 calculate D2E/DX2 analytically ! ! A21 A(5,11,14) 109.8925 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 114.2122 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 120.8973 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 120.6484 calculate D2E/DX2 analytically ! ! A25 A(8,14,11) 109.8798 calculate D2E/DX2 analytically ! ! A26 A(8,14,15) 90.0567 calculate D2E/DX2 analytically ! ! A27 A(8,14,16) 89.5784 calculate D2E/DX2 analytically ! ! A28 A(11,14,15) 120.6556 calculate D2E/DX2 analytically ! ! A29 A(11,14,16) 120.9099 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 114.2141 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -0.0022 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -169.739 calculate D2E/DX2 analytically ! ! D3 D(8,1,3,4) 169.7388 calculate D2E/DX2 analytically ! ! D4 D(8,1,3,5) 0.0021 calculate D2E/DX2 analytically ! ! D5 D(2,1,8,9) -156.9975 calculate D2E/DX2 analytically ! ! D6 D(2,1,8,10) -0.6834 calculate D2E/DX2 analytically ! ! D7 D(2,1,8,14) 109.9435 calculate D2E/DX2 analytically ! ! D8 D(3,1,8,9) 33.4462 calculate D2E/DX2 analytically ! ! D9 D(3,1,8,10) -170.2397 calculate D2E/DX2 analytically ! ! D10 D(3,1,8,14) -59.6128 calculate D2E/DX2 analytically ! ! D11 D(1,3,5,6) -33.4632 calculate D2E/DX2 analytically ! ! D12 D(1,3,5,7) 170.2695 calculate D2E/DX2 analytically ! ! D13 D(1,3,5,11) 59.64 calculate D2E/DX2 analytically ! ! D14 D(4,3,5,6) 156.9845 calculate D2E/DX2 analytically ! ! D15 D(4,3,5,7) 0.7173 calculate D2E/DX2 analytically ! ! D16 D(4,3,5,11) -109.9123 calculate D2E/DX2 analytically ! ! D17 D(3,5,11,12) -174.9886 calculate D2E/DX2 analytically ! ! D18 D(3,5,11,13) 70.7992 calculate D2E/DX2 analytically ! ! D19 D(3,5,11,14) -52.0677 calculate D2E/DX2 analytically ! ! D20 D(6,5,11,12) -53.186 calculate D2E/DX2 analytically ! ! D21 D(6,5,11,13) -167.3982 calculate D2E/DX2 analytically ! ! D22 D(6,5,11,14) 69.735 calculate D2E/DX2 analytically ! ! D23 D(7,5,11,12) 60.1569 calculate D2E/DX2 analytically ! ! D24 D(7,5,11,13) -54.0553 calculate D2E/DX2 analytically ! ! D25 D(7,5,11,14) -176.9221 calculate D2E/DX2 analytically ! ! D26 D(1,8,14,11) 52.0794 calculate D2E/DX2 analytically ! ! D27 D(1,8,14,15) -70.7776 calculate D2E/DX2 analytically ! ! D28 D(1,8,14,16) 175.0081 calculate D2E/DX2 analytically ! ! D29 D(9,8,14,11) -69.7234 calculate D2E/DX2 analytically ! ! D30 D(9,8,14,15) 167.4196 calculate D2E/DX2 analytically ! ! D31 D(9,8,14,16) 53.2053 calculate D2E/DX2 analytically ! ! D32 D(10,8,14,11) 176.9365 calculate D2E/DX2 analytically ! ! D33 D(10,8,14,15) 54.0795 calculate D2E/DX2 analytically ! ! D34 D(10,8,14,16) -60.1348 calculate D2E/DX2 analytically ! ! D35 D(5,11,14,8) -0.0085 calculate D2E/DX2 analytically ! ! D36 D(5,11,14,15) 102.439 calculate D2E/DX2 analytically ! ! D37 D(5,11,14,16) -101.9771 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,8) 101.9719 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,15) -155.5806 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,16) 0.0033 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,8) -102.5041 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,15) -0.0566 calculate D2E/DX2 analytically ! ! D43 D(13,11,14,16) 155.5273 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 -1.262695 -0.701605 -0.285023 2 1 0 -1.850655 -1.216860 -1.044093 3 6 0 -1.257884 0.709564 -0.285022 4 1 0 -1.842271 1.228843 -1.044093 5 6 0 -0.374731 1.411190 0.509727 6 1 0 -0.060239 1.039919 1.480159 7 1 0 -0.257433 2.481240 0.401072 8 6 0 -0.384436 -1.409204 0.509703 9 1 0 -0.067188 -1.040065 1.480021 10 1 0 -0.273983 -2.479926 0.400840 11 6 0 1.458577 0.686482 -0.253896 12 1 0 1.987402 1.240686 0.511423 13 1 0 1.297017 1.239495 -1.171349 14 6 0 1.454362 -0.695284 -0.254288 15 1 0 1.288544 -1.246875 -1.171793 16 1 0 1.979656 -1.253315 0.510608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089666 0.000000 3 C 1.411177 2.153758 0.000000 4 H 2.153770 2.445717 1.089655 0.000000 5 C 2.425698 3.391070 1.379806 2.145060 0.000000 6 H 2.755844 3.830207 2.158553 3.095671 1.085581 7 H 3.407606 4.278177 2.147199 2.483689 1.081930 8 C 1.379719 2.145012 2.425629 3.390996 2.820411 9 H 2.158512 3.095668 2.755782 3.830146 2.654186 10 H 2.147181 2.483760 3.407538 4.278122 3.893943 11 C 3.055008 3.898479 2.716737 3.437174 2.114081 12 H 3.869102 4.815583 3.383533 4.133542 2.368279 13 H 3.332502 3.994711 2.755707 3.141884 2.377023 14 C 2.717238 3.437873 3.054639 3.897928 2.892496 15 H 2.755449 3.141939 3.331413 3.993431 3.557991 16 H 3.383822 4.133970 3.868796 4.815115 3.555661 6 7 8 9 10 6 H 0.000000 7 H 1.811276 0.000000 8 C 2.654259 3.894032 0.000000 9 H 2.079996 3.687806 1.085554 0.000000 10 H 3.687808 4.961194 1.081895 1.811241 0.000000 11 C 2.332095 2.568040 2.893386 2.883642 3.668322 12 H 2.274113 2.567184 3.556337 3.218905 4.355347 13 H 2.985376 2.535893 3.559329 3.753293 4.332887 14 C 2.883271 3.667430 2.115311 2.332770 2.569303 15 H 3.752531 4.331604 2.377528 2.985448 2.536746 16 H 3.218714 4.354706 2.369226 2.274820 2.568173 11 12 13 14 15 11 C 0.000000 12 H 1.082826 0.000000 13 H 1.083349 1.818888 0.000000 14 C 1.381772 2.149052 2.146888 0.000000 15 H 2.146932 3.083760 2.486384 1.083311 0.000000 16 H 2.149140 2.494013 3.083679 1.082773 1.818832 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 -1.262695 -0.701605 -0.285023 2 1 0 -1.850655 -1.216861 -1.044093 3 6 0 -1.257884 0.709564 -0.285022 4 1 0 -1.842272 1.228842 -1.044093 5 6 0 -0.374732 1.411190 0.509727 6 1 0 -0.060239 1.039919 1.480159 7 1 0 -0.257434 2.481240 0.401072 8 6 0 -0.384436 -1.409204 0.509703 9 1 0 -0.067188 -1.040065 1.480021 10 1 0 -0.273982 -2.479926 0.400840 11 6 0 1.458577 0.686482 -0.253896 12 1 0 1.987401 1.240687 0.511423 13 1 0 1.297016 1.239495 -1.171349 14 6 0 1.454362 -0.695284 -0.254288 15 1 0 1.288544 -1.246875 -1.171793 16 1 0 1.979656 -1.253314 0.510608 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3993069 3.8662041 2.4556910 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -2.386147699571 -1.325841966555 -0.538615452654 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -2.386147699571 -1.325841966555 -0.538615452654 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -2.386147699571 -1.325841966555 -0.538615452654 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -2.386147699571 -1.325841966555 -0.538615452654 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 -3.497230806082 -2.299533113916 -1.973049868344 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 -3.497230806082 -2.299533113916 -1.973049868344 0.1612777588D+00 0.1000000000D+01 Atom C3 Shell 7 S 6 bf 18 - 18 -2.377056968207 1.340880973190 -0.538613562928 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 8 SP 3 bf 19 - 22 -2.377056968207 1.340880973190 -0.538613562928 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 9 SP 1 bf 23 - 26 -2.377056968207 1.340880973190 -0.538613562928 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 10 D 1 bf 27 - 32 -2.377056968207 1.340880973190 -0.538613562928 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 11 S 3 bf 33 - 33 -3.481388626520 2.322175762863 -1.973049868344 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 12 S 1 bf 34 - 34 -3.481388626520 2.322175762863 -1.973049868344 0.1612777588D+00 0.1000000000D+01 Atom C5 Shell 13 S 6 bf 35 - 35 -0.708140033223 2.666762424680 0.963244391456 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 14 SP 3 bf 36 - 39 -0.708140033223 2.666762424680 0.963244391456 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 15 SP 1 bf 40 - 43 -0.708140033223 2.666762424680 0.963244391456 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 16 D 1 bf 44 - 49 -0.708140033223 2.666762424680 0.963244391456 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 -0.113836087270 1.965162078750 2.797095102045 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 -0.113836087270 1.965162078750 2.797095102045 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 -0.486479499213 4.688863934773 0.757916198488 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 20 S 1 bf 53 - 53 -0.486479499213 4.688863934773 0.757916198488 0.1612777588D+00 0.1000000000D+01 Atom C8 Shell 21 S 6 bf 54 - 54 -0.726478344241 -2.663009827250 0.963199038029 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 -0.726478344241 -2.663009827250 0.963199038029 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 -0.726478344241 -2.663009827250 0.963199038029 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C8 Shell 24 D 1 bf 63 - 68 -0.726478344241 -2.663009827250 0.963199038029 0.8000000000D+00 0.1000000000D+01 Atom H9 Shell 25 S 3 bf 69 - 69 -0.126966701885 -1.965438045683 2.796834319839 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 -0.126966701885 -1.965438045683 2.796834319839 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 27 S 3 bf 71 - 71 -0.517751861406 -4.686381113702 0.757477782025 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 -0.517751861406 -4.686381113702 0.757477782025 0.1612777588D+00 0.1000000000D+01 Atom C11 Shell 29 S 6 bf 73 - 73 2.756310384579 1.297263741113 -0.479793947316 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 2.756310384579 1.297263741113 -0.479793947316 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 2.756310384579 1.297263741113 -0.479793947316 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 32 D 1 bf 82 - 87 2.756310384579 1.297263741113 -0.479793947316 0.8000000000D+00 0.1000000000D+01 Atom H12 Shell 33 S 3 bf 88 - 88 3.755644515767 2.344557800569 0.966449366978 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 3.755644515767 2.344557800569 0.966449366978 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 35 S 3 bf 90 - 90 2.451005940140 2.342306774196 -2.213528857110 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 2.451005940140 2.342306774196 -2.213528857110 0.1612777588D+00 0.1000000000D+01 Atom C14 Shell 37 S 6 bf 92 - 92 2.748345914549 -1.313895580834 -0.480534719960 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 2.748345914549 -1.313895580834 -0.480534719960 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 2.748345914549 -1.313895580834 -0.480534719960 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 40 D 1 bf 101 - 106 2.748345914549 -1.313895580834 -0.480534719960 0.8000000000D+00 0.1000000000D+01 Atom H15 Shell 41 S 3 bf 107 - 107 2.434995596309 -2.356251595276 -2.214367895513 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 2.434995596309 -2.356251595276 -2.214367895513 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 43 S 3 bf 109 - 109 3.741008006842 -2.368421068641 0.964909240179 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 3.741008006842 -2.368421068641 0.964909240179 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 229.2728516423 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) = -234.541348624 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= 1.21D-01 1.55D-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= 2.04D-02 4.80D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.40D-04 1.66D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 2.59D-07 6.79D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.85D-10 1.92D-06. 24 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 1.14D-13 4.92D-08. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 249 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 -10.18536 -10.17961 -10.17900 -10.17127 Alpha occ. eigenvalues -- -10.17078 -0.80664 -0.73960 -0.71515 -0.61641 Alpha occ. eigenvalues -- -0.57974 -0.51441 -0.48707 -0.46374 -0.41960 Alpha occ. eigenvalues -- -0.40552 -0.39956 -0.36720 -0.35179 -0.33847 Alpha occ. eigenvalues -- -0.33438 -0.22601 -0.21055 Alpha virt. eigenvalues -- 0.00469 0.02597 0.09393 0.11075 0.13666 Alpha virt. eigenvalues -- 0.14145 0.14604 0.15634 0.17526 0.20466 Alpha virt. eigenvalues -- 0.20496 0.23898 0.25126 0.29662 0.32934 Alpha virt. eigenvalues -- 0.36607 0.43174 0.47493 0.50743 0.51825 Alpha virt. eigenvalues -- 0.56253 0.56579 0.57787 0.61186 0.63288 Alpha virt. eigenvalues -- 0.64116 0.65179 0.68949 0.69682 0.75896 Alpha virt. eigenvalues -- 0.76320 0.82453 0.85018 0.86558 0.86621 Alpha virt. eigenvalues -- 0.87179 0.88495 0.89809 0.93929 0.96296 Alpha virt. eigenvalues -- 0.97066 0.99164 1.02615 1.07153 1.10231 Alpha virt. eigenvalues -- 1.13219 1.18754 1.26077 1.27666 1.40300 Alpha virt. eigenvalues -- 1.45831 1.50176 1.56759 1.63706 1.64405 Alpha virt. eigenvalues -- 1.72905 1.76963 1.80391 1.93421 1.94228 Alpha virt. eigenvalues -- 1.97417 1.97577 2.02702 2.05894 2.07460 Alpha virt. eigenvalues -- 2.09479 2.15015 2.20919 2.21856 2.23708 Alpha virt. eigenvalues -- 2.28196 2.29105 2.45358 2.54457 2.57883 Alpha virt. eigenvalues -- 2.61873 2.61960 2.70347 2.71677 2.87640 Alpha virt. eigenvalues -- 3.05725 4.14058 4.23923 4.28201 4.31146 Alpha virt. eigenvalues -- 4.44568 4.54434 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18539 -10.18536 -10.17961 -10.17900 -10.17127 1 1 C 1S -0.00566 0.02057 -0.00053 -0.00027 0.71153 2 2S -0.00025 0.00058 -0.00018 -0.00019 0.03526 3 2PX 0.00000 -0.00015 -0.00010 -0.00006 0.00023 4 2PY -0.00008 0.00018 -0.00001 0.00002 -0.00022 5 2PZ 0.00003 -0.00024 0.00001 -0.00003 0.00001 6 3S -0.00328 0.00525 0.00020 0.00009 -0.00786 7 3PX -0.00157 0.00197 0.00002 -0.00021 -0.00081 8 3PY 0.00039 -0.00104 -0.00002 0.00025 0.00076 9 3PZ -0.00140 0.00172 -0.00011 -0.00017 -0.00042 10 4XX 0.00008 -0.00034 -0.00004 -0.00002 -0.00681 11 4YY 0.00019 -0.00038 -0.00007 -0.00008 -0.00685 12 4ZZ 0.00009 -0.00038 -0.00012 -0.00008 -0.00676 13 4XY -0.00001 0.00010 0.00000 0.00002 -0.00004 14 4XZ 0.00006 -0.00008 -0.00002 0.00000 0.00013 15 4YZ -0.00004 0.00013 -0.00005 -0.00005 -0.00001 16 2 H 1S -0.00003 -0.00010 0.00003 0.00000 -0.00030 17 2S -0.00021 0.00034 -0.00017 -0.00012 0.00140 18 3 C 1S 0.02034 0.00619 -0.00055 0.00025 0.69179 19 2S 0.00062 0.00010 -0.00018 0.00018 0.03427 20 2PX -0.00013 -0.00008 -0.00010 0.00005 0.00022 21 2PY -0.00020 -0.00002 0.00001 0.00002 0.00023 22 2PZ -0.00022 -0.00010 0.00001 0.00003 0.00001 23 3S 0.00619 0.00004 0.00021 -0.00008 -0.00739 24 3PX 0.00251 -0.00027 0.00002 0.00021 -0.00075 25 3PY 0.00107 0.00023 0.00001 0.00025 -0.00084 26 3PZ 0.00220 -0.00027 -0.00012 0.00017 -0.00037 27 4XX -0.00033 -0.00012 -0.00004 0.00002 -0.00663 28 4YY -0.00042 -0.00004 -0.00007 0.00008 -0.00668 29 4ZZ -0.00037 -0.00013 -0.00013 0.00008 -0.00658 30 4XY -0.00009 -0.00005 0.00000 0.00002 0.00003 31 4XZ -0.00010 0.00001 -0.00002 0.00000 0.00012 32 4YZ -0.00013 -0.00004 0.00006 -0.00005 0.00000 33 4 H 1S -0.00007 -0.00007 0.00003 0.00000 -0.00029 34 2S 0.00040 0.00001 -0.00018 0.00011 0.00138 35 5 C 1S 0.95362 0.27608 -0.00067 0.00066 -0.01527 36 2S 0.04834 0.01347 -0.00044 0.00067 -0.00101 37 2PX 0.00030 -0.00001 0.00002 -0.00010 0.00023 38 2PY -0.00026 0.00012 0.00004 -0.00002 0.00011 39 2PZ -0.00010 -0.00007 0.00000 0.00004 0.00014 40 3S -0.01924 -0.00219 0.00194 -0.00314 0.00274 41 3PX -0.00054 0.00000 0.00088 -0.00098 -0.00102 42 3PY 0.00259 -0.00105 -0.00057 0.00084 -0.00070 43 3PZ 0.00118 0.00019 -0.00032 0.00053 -0.00061 44 4XX -0.00874 -0.00273 0.00002 -0.00004 -0.00001 45 4YY -0.00847 -0.00263 -0.00011 0.00014 0.00010 46 4ZZ -0.00856 -0.00265 -0.00011 0.00014 0.00005 47 4XY 0.00022 0.00005 -0.00009 0.00013 -0.00002 48 4XZ 0.00021 0.00011 -0.00004 0.00006 -0.00008 49 4YZ -0.00006 0.00002 0.00005 -0.00007 -0.00005 50 6 H 1S 0.00016 -0.00019 -0.00015 0.00018 -0.00006 51 2S 0.00315 0.00011 -0.00016 0.00021 -0.00001 52 7 H 1S -0.00015 -0.00005 -0.00006 0.00008 -0.00003 53 2S 0.00211 0.00111 -0.00005 0.00022 0.00010 54 8 C 1S -0.27632 0.95354 -0.00064 -0.00069 -0.01574 55 2S -0.01445 0.04806 -0.00041 -0.00069 -0.00104 56 2PX -0.00017 0.00025 0.00002 0.00010 0.00023 57 2PY -0.00024 0.00015 -0.00004 -0.00002 -0.00012 58 2PZ 0.00000 -0.00012 0.00000 -0.00003 0.00014 59 3S 0.00843 -0.01743 0.00179 0.00322 0.00286 60 3PX 0.00030 -0.00047 0.00084 0.00103 -0.00105 61 3PY 0.00227 -0.00162 0.00053 0.00086 0.00075 62 3PZ -0.00047 0.00109 -0.00029 -0.00054 -0.00062 63 4XX 0.00237 -0.00885 0.00002 0.00005 -0.00001 64 4YY 0.00231 -0.00856 -0.00011 -0.00015 0.00010 65 4ZZ 0.00234 -0.00865 -0.00011 -0.00014 0.00005 66 4XY 0.00007 -0.00021 0.00008 0.00013 0.00002 67 4XZ -0.00002 0.00024 -0.00004 -0.00006 -0.00008 68 4YZ -0.00004 0.00004 -0.00005 -0.00007 0.00006 69 9 H 1S -0.00025 0.00004 -0.00014 -0.00018 -0.00006 70 2S -0.00159 0.00272 -0.00015 -0.00022 -0.00001 71 10 H 1S 0.00003 -0.00015 -0.00005 -0.00008 -0.00003 72 2S -0.00019 0.00237 -0.00004 -0.00022 0.00010 73 11 C 1S 0.00061 0.00024 0.71749 -0.68644 0.00043 74 2S -0.00083 0.00001 0.03568 -0.03495 -0.00014 75 2PX -0.00005 -0.00002 -0.00022 0.00023 0.00017 76 2PY -0.00007 0.00004 0.00023 0.00030 0.00005 77 2PZ 0.00001 0.00000 0.00011 -0.00012 0.00005 78 3S 0.00468 -0.00028 -0.00873 0.01658 0.00026 79 3PX -0.00205 0.00035 0.00068 -0.00144 -0.00050 80 3PY 0.00062 0.00037 -0.00114 -0.00226 -0.00013 81 3PZ 0.00095 -0.00013 -0.00024 0.00055 -0.00027 82 4XX 0.00004 -0.00001 -0.00685 0.00632 -0.00005 83 4YY -0.00024 0.00001 -0.00667 0.00568 -0.00008 84 4ZZ -0.00018 -0.00005 -0.00663 0.00611 -0.00014 85 4XY -0.00007 -0.00006 0.00010 0.00001 -0.00002 86 4XZ -0.00012 -0.00001 0.00012 -0.00012 0.00002 87 4YZ 0.00002 0.00003 -0.00003 -0.00001 -0.00005 88 12 H 1S -0.00025 0.00003 -0.00016 -0.00009 0.00003 89 2S -0.00057 -0.00013 0.00196 -0.00184 0.00033 90 13 H 1S -0.00031 0.00003 -0.00012 -0.00013 -0.00014 91 2S -0.00020 -0.00006 0.00197 -0.00184 0.00000 92 14 C 1S -0.00012 0.00064 0.68611 0.71781 0.00044 93 2S 0.00045 -0.00069 0.03408 0.03650 -0.00014 94 2PX 0.00000 -0.00005 -0.00021 -0.00024 0.00017 95 2PY -0.00007 0.00003 -0.00024 0.00029 -0.00005 96 2PZ -0.00001 0.00001 0.00010 0.00012 0.00005 97 3S -0.00273 0.00380 -0.00798 -0.01695 0.00029 98 3PX 0.00139 -0.00155 0.00062 0.00145 -0.00053 99 3PY 0.00001 -0.00071 0.00124 -0.00222 0.00015 100 3PZ -0.00062 0.00073 -0.00021 -0.00056 -0.00030 101 4XX -0.00003 0.00003 -0.00656 -0.00662 -0.00005 102 4YY 0.00013 -0.00020 -0.00641 -0.00597 -0.00008 103 4ZZ 0.00005 -0.00018 -0.00635 -0.00640 -0.00014 104 4XY 0.00002 0.00009 -0.00010 0.00001 0.00002 105 4XZ 0.00005 -0.00011 0.00011 0.00012 0.00002 106 4YZ -0.00001 -0.00003 0.00003 -0.00001 0.00005 107 15 H 1S 0.00019 -0.00025 -0.00012 0.00012 -0.00015 108 2S 0.00006 -0.00020 0.00188 0.00193 0.00000 109 16 H 1S 0.00016 -0.00020 -0.00016 0.00009 0.00003 110 2S 0.00019 -0.00055 0.00188 0.00193 0.00035 6 7 8 9 10 O O O O O Eigenvalues -- -10.17078 -0.80664 -0.73960 -0.71515 -0.61641 1 1 C 1S -0.69209 -0.11678 0.06719 0.07821 0.07739 2 2S -0.03502 0.22486 -0.13099 -0.15636 -0.15426 3 2PX -0.00027 0.04218 -0.00111 -0.04969 0.07544 4 2PY -0.00020 0.03347 -0.02715 0.09822 -0.11908 5 2PZ -0.00011 0.02880 -0.00674 -0.03918 0.08952 6 3S 0.01645 0.14309 -0.09331 -0.09416 -0.13635 7 3PX 0.00233 -0.00046 0.00259 0.00658 0.02052 8 3PY 0.00299 0.00157 -0.00360 0.03072 -0.02451 9 3PZ 0.00185 -0.00427 0.00182 0.01147 0.02808 10 4XX 0.00636 -0.00536 0.00504 0.00019 0.00680 11 4YY 0.00602 0.00404 -0.00291 0.00725 -0.00437 12 4ZZ 0.00629 -0.00523 0.00297 -0.00016 0.00527 13 4XY 0.00014 -0.00034 -0.00012 0.00469 -0.00437 14 4XZ -0.00015 0.00785 -0.00397 -0.00810 -0.00062 15 4YZ 0.00006 0.00014 -0.00073 0.00309 -0.00455 16 2 H 1S 0.00026 0.05030 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0.16755 0.16619 -0.10019 100 3PZ 0.44877 0.74389 0.28002 0.31705 0.04202 101 4XX -0.30766 0.50976 0.00407 -0.01420 -0.76700 102 4YY 0.70352 -0.76980 0.03332 0.04122 -0.71012 103 4ZZ -0.45758 0.29480 0.00200 -0.01618 -0.75130 104 4XY -0.20810 -0.18604 -0.06712 -0.02006 0.00333 105 4XZ 0.10965 0.05156 -0.01927 -0.01191 -0.01656 106 4YZ -0.58209 -0.57373 -0.12069 -0.04846 -0.01527 107 15 H 1S 0.41380 0.36134 0.06468 0.07068 0.09290 108 2S 0.10758 0.03547 0.04503 0.10304 -0.20564 109 16 H 1S -0.30826 -0.39099 -0.12030 -0.06383 0.06065 110 2S -0.01851 -0.22741 0.00188 -0.13251 -0.23124 106 107 108 109 110 V V V V V Eigenvalues -- 4.23923 4.28201 4.31146 4.44568 4.54434 1 1 C 1S 0.21378 0.09982 0.21966 -0.07150 -0.26755 2 2S -1.23412 -0.53765 -1.28138 0.29185 1.44148 3 2PX 0.06646 0.12816 0.00508 -0.00294 -0.13619 4 2PY -0.05404 -0.11571 0.18269 -0.05957 -0.07881 5 2PZ 0.02340 0.12431 -0.02309 0.00763 -0.12186 6 3S -0.73173 -0.80073 -0.83495 0.29916 2.81430 7 3PX -0.09329 -0.15552 0.03203 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4XZ -0.04312 -0.10704 0.05873 0.01270 -0.15137 49 4YZ -0.05862 -0.05278 0.03710 -0.02292 -0.08141 50 6 H 1S -0.00093 0.06920 0.01038 0.02954 -0.03355 51 2S 0.01460 -0.31981 -0.38441 0.20540 -0.44907 52 7 H 1S -0.00499 0.08618 0.07331 -0.00341 0.05109 53 2S 0.03413 -0.37881 -0.16412 0.13645 -0.15546 54 8 C 1S 0.02111 -0.33267 0.26925 -0.13731 0.24585 55 2S -0.03393 1.87564 -1.27464 0.35836 -1.14790 56 2PX 0.05908 0.07038 0.07740 0.01780 -0.08629 57 2PY -0.04656 -0.07292 0.04473 -0.02532 0.13502 58 2PZ 0.05410 0.09088 0.01086 -0.00212 -0.11126 59 3S -0.02689 1.91332 -1.48648 1.31571 -2.42823 60 3PX -0.19672 0.06450 -0.15571 0.28704 0.01141 61 3PY 0.01153 0.07254 -0.27635 0.24420 -0.56467 62 3PZ 0.00994 -0.11423 0.02298 -0.13146 0.08875 63 4XX -0.02962 -1.29107 0.93459 -0.35539 1.00016 64 4YY 0.04395 -1.30778 0.95803 -0.43316 0.93845 65 4ZZ 0.02739 -1.30682 0.93465 -0.42573 0.95330 66 4XY 0.02034 0.09798 -0.00547 0.05188 -0.10920 67 4XZ -0.04277 -0.10667 -0.05860 -0.01286 0.15077 68 4YZ 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0.03249 0.00230 91 2S 0.00000 -0.00005 -0.00117 0.01688 0.00107 92 14 C 1S 0.00000 0.00001 0.00000 -0.00063 0.00000 93 2S -0.00001 -0.00011 -0.00063 0.01269 0.00002 94 2PX -0.00002 -0.00081 0.00000 -0.00002 0.01995 95 2PY -0.00003 -0.00064 -0.00301 0.04325 -0.00002 96 2PZ 0.00000 -0.00007 0.00000 0.00000 0.00000 97 3S -0.00078 -0.00286 -0.00040 0.01152 0.00005 98 3PX -0.00067 -0.00301 0.00000 -0.00003 0.02869 99 3PY 0.00021 0.00116 -0.00174 0.02196 -0.00004 100 3PZ -0.00013 -0.00061 0.00000 0.00000 0.00000 101 4XX 0.00000 -0.00006 0.00000 -0.00046 0.00000 102 4YY 0.00000 0.00008 -0.00028 0.00328 0.00000 103 4ZZ 0.00000 -0.00003 0.00000 -0.00059 0.00000 104 4XY 0.00000 0.00000 0.00000 0.00000 0.00216 105 4XZ 0.00000 -0.00001 0.00000 0.00000 0.00000 106 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 15 H 1S 0.00000 -0.00018 0.00000 -0.00020 -0.00001 108 2S -0.00029 -0.00107 0.00020 -0.00327 -0.00026 109 16 H 1S 0.00000 -0.00002 0.00000 -0.00021 0.00000 110 2S -0.00006 0.00047 0.00021 -0.00335 0.00006 76 77 78 79 80 76 2PY 0.40837 77 2PZ 0.00000 0.40087 78 3S 0.00000 0.00000 0.27945 79 3PX 0.00000 0.00000 0.00000 0.14967 80 3PY 0.08350 0.00000 0.00000 0.00000 0.06016 81 3PZ 0.00000 0.10068 0.00000 0.00000 0.00000 82 4XX 0.00000 0.00000 -0.00664 0.00000 0.00000 83 4YY 0.00000 0.00000 -0.00055 0.00000 0.00000 84 4ZZ 0.00000 0.00000 0.00209 0.00000 0.00000 85 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 86 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 12 H 1S 0.02468 0.04962 0.04175 0.01413 0.01256 89 2S 0.01370 0.03029 0.02058 0.01801 0.00926 90 13 H 1S 0.02464 0.07133 0.04237 0.00075 0.01508 91 2S 0.01356 0.04431 0.02193 -0.00006 0.01164 92 14 C 1S -0.00300 0.00000 -0.00040 0.00000 -0.00174 93 2S 0.04321 0.00000 0.01152 0.00003 0.02191 94 2PX 0.00002 0.00000 -0.00005 0.02867 0.00004 95 2PY 0.09702 0.00000 0.03254 -0.00003 0.01967 96 2PZ 0.00000 0.00474 0.00000 0.00000 0.00000 97 3S 0.03244 0.00000 0.00682 0.00009 0.01235 98 3PX 0.00003 0.00000 -0.00009 0.04559 0.00005 99 3PY 0.01968 0.00000 0.01251 -0.00005 0.00352 100 3PZ 0.00000 0.00492 0.00000 0.00000 0.00000 101 4XX -0.00110 0.00000 -0.00115 0.00000 -0.00090 102 4YY 0.00164 0.00000 0.00336 0.00000 0.00039 103 4ZZ -0.00133 0.00000 -0.00154 0.00000 -0.00153 104 4XY 0.00000 0.00000 0.00000 0.00138 0.00000 105 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 4YZ 0.00000 0.00232 0.00000 0.00000 0.00000 107 15 H 1S -0.00048 -0.00013 -0.00214 0.00006 -0.00253 108 2S -0.00562 -0.00172 -0.00764 -0.00039 -0.00607 109 16 H 1S -0.00049 -0.00011 -0.00286 -0.00013 -0.00299 110 2S -0.00578 -0.00189 -0.00985 0.00030 -0.00733 81 82 83 84 85 81 3PZ 0.08587 82 4XX 0.00000 0.00100 83 4YY 0.00000 -0.00001 0.00063 84 4ZZ 0.00000 0.00003 -0.00010 0.00096 85 4XY 0.00000 0.00000 0.00000 0.00000 0.00082 86 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 12 H 1S 0.02586 -0.00020 -0.00074 0.00101 0.00106 89 2S 0.02316 0.00056 -0.00104 0.00083 0.00020 90 13 H 1S 0.04034 -0.00087 -0.00070 0.00338 0.00009 91 2S 0.04109 -0.00123 -0.00100 0.00295 0.00003 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 0.00217 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 -0.00091 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 -0.00100 0.00000 0.00003 0.00000 0.00000 108 2S -0.00287 0.00018 0.00001 0.00009 0.00001 109 16 H 1S -0.00059 0.00000 0.00003 0.00000 0.00003 110 2S -0.00311 0.00012 -0.00001 0.00019 0.00014 86 87 88 89 90 86 4XZ 0.00053 87 4YZ 0.00000 0.00153 88 12 H 1S 0.00187 0.00233 0.21401 89 2S 0.00031 0.00055 0.10808 0.14268 90 13 H 1S 0.00016 0.00327 -0.00053 -0.00844 0.21360 91 2S 0.00000 0.00069 -0.00806 -0.02440 0.10440 92 14 C 1S 0.00000 0.00000 0.00000 0.00021 0.00000 93 2S 0.00000 0.00000 -0.00021 -0.00335 -0.00020 94 2PX 0.00000 0.00000 -0.00001 0.00005 -0.00001 95 2PY 0.00000 0.00000 -0.00048 -0.00576 -0.00048 96 2PZ 0.00000 0.00233 -0.00011 -0.00190 -0.00013 97 3S 0.00000 0.00000 -0.00286 -0.00985 -0.00214 98 3PX 0.00000 0.00000 -0.00014 0.00030 0.00006 99 3PY 0.00000 0.00000 -0.00297 -0.00731 -0.00253 100 3PZ 0.00000 0.00105 -0.00060 -0.00312 -0.00100 101 4XX 0.00000 0.00000 0.00000 0.00013 0.00000 102 4YY 0.00000 0.00000 0.00003 -0.00002 0.00004 103 4ZZ 0.00000 0.00000 0.00000 0.00019 0.00000 104 4XY 0.00000 0.00000 0.00003 0.00014 0.00000 105 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 106 4YZ 0.00000 -0.00039 0.00006 0.00027 0.00009 107 15 H 1S 0.00000 0.00009 0.00000 0.00036 -0.00002 108 2S 0.00000 0.00039 0.00036 0.00393 -0.00116 109 16 H 1S 0.00000 0.00006 -0.00001 -0.00111 0.00000 110 2S -0.00001 0.00027 -0.00111 -0.00573 0.00036 91 92 93 94 95 91 2S 0.13250 92 14 C 1S 0.00020 2.05375 93 2S -0.00327 -0.01317 0.31579 94 2PX -0.00024 0.00000 0.00000 0.34481 95 2PY -0.00564 0.00000 0.00000 0.00000 0.40849 96 2PZ -0.00172 0.00000 0.00000 0.00000 0.00000 97 3S -0.00764 -0.03314 0.22722 0.00000 0.00000 98 3PX -0.00035 0.00000 0.00000 0.12616 0.00000 99 3PY -0.00610 0.00000 0.00000 0.00000 0.08338 100 3PZ -0.00287 0.00000 0.00000 0.00000 0.00000 101 4XX 0.00018 -0.00098 -0.00933 0.00000 0.00000 102 4YY 0.00001 -0.00138 -0.00046 0.00000 0.00000 103 4ZZ 0.00009 -0.00150 0.00076 0.00000 0.00000 104 4XY 0.00001 0.00000 0.00000 0.00000 0.00000 105 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 4YZ 0.00039 0.00000 0.00000 0.00000 0.00000 107 15 H 1S -0.00116 -0.00202 0.03250 0.00242 0.02451 108 2S -0.00571 -0.00117 0.01688 0.00113 0.01349 109 16 H 1S 0.00036 -0.00201 0.03177 0.02362 0.02503 110 2S 0.00393 -0.00106 0.01531 0.01678 0.01392 96 97 98 99 100 96 2PZ 0.40086 97 3S 0.00000 0.27934 98 3PX 0.00000 0.00000 0.15001 99 3PY 0.00000 0.00000 0.00000 0.05989 100 3PZ 0.10069 0.00000 0.00000 0.00000 0.08591 101 4XX 0.00000 -0.00668 0.00000 0.00000 0.00000 102 4YY 0.00000 -0.00052 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 0.07135 0.04237 0.00080 0.01501 0.04035 108 2S 0.04432 0.02192 -0.00004 0.01160 0.04110 109 16 H 1S 0.04957 0.04176 0.01395 0.01275 0.02583 110 2S 0.03026 0.02061 0.01782 0.00945 0.02313 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 -0.00087 -0.00071 0.00338 0.00009 0.00017 108 2S -0.00121 -0.00102 0.00296 0.00004 0.00000 109 16 H 1S -0.00021 -0.00072 0.00101 0.00106 0.00184 110 2S 0.00054 -0.00101 0.00083 0.00020 0.00031 106 107 108 109 110 106 4YZ 0.00153 107 15 H 1S 0.00325 0.21360 108 2S 0.00068 0.10440 0.13249 109 16 H 1S 0.00235 -0.00053 -0.00806 0.21401 110 2S 0.00056 -0.00844 -0.02440 0.10807 0.14265 Gross orbital populations: 1 1 1 C 1S 1.99188 2 2S 0.70647 3 2PX 0.65295 4 2PY 0.74698 5 2PZ 0.67669 6 3S 0.49022 7 3PX 0.30971 8 3PY 0.19900 9 3PZ 0.29633 10 4XX -0.01100 11 4YY 0.00145 12 4ZZ -0.00655 13 4XY 0.00877 14 4XZ 0.00547 15 4YZ 0.00980 16 2 H 1S 0.53243 17 2S 0.34860 18 3 C 1S 1.99188 19 2S 0.70645 20 2PX 0.65303 21 2PY 0.74689 22 2PZ 0.67671 23 3S 0.49023 24 3PX 0.30919 25 3PY 0.19952 26 3PZ 0.29635 27 4XX -0.01100 28 4YY 0.00147 29 4ZZ -0.00655 30 4XY 0.00875 31 4XZ 0.00546 32 4YZ 0.00981 33 4 H 1S 0.53243 34 2S 0.34861 35 5 C 1S 1.99227 36 2S 0.69867 37 2PX 0.61166 38 2PY 0.72857 39 2PZ 0.70257 40 3S 0.62748 41 3PX 0.36308 42 3PY 0.29484 43 3PZ 0.31563 44 4XX -0.01456 45 4YY 0.01043 46 4ZZ 0.00322 47 4XY 0.00422 48 4XZ 0.00507 49 4YZ 0.00510 50 6 H 1S 0.53062 51 2S 0.31031 52 7 H 1S 0.53253 53 2S 0.32459 54 8 C 1S 1.99227 55 2S 0.69869 56 2PX 0.61096 57 2PY 0.72926 58 2PZ 0.70258 59 3S 0.62744 60 3PX 0.36346 61 3PY 0.29454 62 3PZ 0.31563 63 4XX -0.01463 64 4YY 0.01052 65 4ZZ 0.00321 66 4XY 0.00419 67 4XZ 0.00507 68 4YZ 0.00510 69 9 H 1S 0.53062 70 2S 0.31033 71 10 H 1S 0.53254 72 2S 0.32460 73 11 C 1S 1.99215 74 2S 0.69514 75 2PX 0.59225 76 2PY 0.74486 77 2PZ 0.70935 78 3S 0.60390 79 3PX 0.39587 80 3PY 0.22696 81 3PZ 0.32573 82 4XX -0.01807 83 4YY 0.00271 84 4ZZ 0.00545 85 4XY 0.00672 86 4XZ 0.00344 87 4YZ 0.01232 88 12 H 1S 0.53009 89 2S 0.32175 90 13 H 1S 0.52962 91 2S 0.31423 92 14 C 1S 1.99215 93 2S 0.69517 94 2PX 0.59197 95 2PY 0.74512 96 2PZ 0.70932 97 3S 0.60387 98 3PX 0.39619 99 3PY 0.22667 100 3PZ 0.32575 101 4XX -0.01812 102 4YY 0.00276 103 4ZZ 0.00544 104 4XY 0.00670 105 4XZ 0.00342 106 4YZ 0.01234 107 15 H 1S 0.52963 108 2S 0.31424 109 16 H 1S 0.53010 110 2S 0.32175 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.799367 0.370658 0.580846 -0.044166 -0.043752 -0.013862 2 H 0.370658 0.616170 -0.044175 -0.007813 0.006703 -0.000012 3 C 0.580846 -0.044175 4.799637 0.370662 0.539508 -0.027377 4 H -0.044166 -0.007813 0.370662 0.616160 -0.060357 0.005109 5 C -0.043752 0.006703 0.539508 -0.060357 5.116631 0.371157 6 H -0.013862 -0.000012 -0.027377 0.005109 0.371157 0.568728 7 H 0.005481 -0.000155 -0.027002 -0.006787 0.362960 -0.043393 8 C 0.539567 -0.060360 -0.043778 0.006704 -0.034461 0.006184 9 H -0.027382 0.005110 -0.013865 -0.000012 0.006185 0.007288 10 H -0.026999 -0.006787 0.005481 -0.000155 0.000524 -0.000099 11 C -0.032703 0.000006 -0.027269 0.000970 0.131664 -0.022268 12 H 0.001002 0.000009 0.000704 -0.000087 -0.014127 -0.004231 13 H 0.000689 -0.000017 -0.004114 0.000818 -0.015209 0.001958 14 C -0.027179 0.000969 -0.032770 0.000006 -0.021734 -0.009087 15 H -0.004091 0.000817 0.000694 -0.000017 0.001219 -0.000003 16 H 0.000696 -0.000087 0.001002 0.000009 0.001328 0.000830 7 8 9 10 11 12 1 C 0.005481 0.539567 -0.027382 -0.026999 -0.032703 0.001002 2 H -0.000155 -0.060360 0.005110 -0.006787 0.000006 0.000009 3 C -0.027002 -0.043778 -0.013865 0.005481 -0.027269 0.000704 4 H -0.006787 0.006704 -0.000012 -0.000155 0.000970 -0.000087 5 C 0.362960 -0.034461 0.006185 0.000524 0.131664 -0.014127 6 H -0.043393 0.006184 0.007288 -0.000099 -0.022268 -0.004231 7 H 0.573571 0.000525 -0.000099 -0.000010 -0.008392 0.000388 8 C 0.000525 5.116579 0.371141 0.362974 -0.021676 0.001325 9 H -0.000099 0.371141 0.568699 -0.043405 -0.009070 0.000830 10 H -0.000010 0.362974 -0.043405 0.573545 0.001674 -0.000047 11 C -0.008392 -0.021676 -0.009070 0.001674 5.050479 0.375248 12 H 0.000388 0.001325 0.000830 -0.000047 0.375248 0.572853 13 H -0.001551 0.001222 -0.000003 -0.000046 0.383293 -0.041422 14 C 0.001681 0.131565 -0.022202 -0.008361 0.547373 -0.037288 15 H -0.000047 -0.015164 0.001952 -0.001545 -0.033268 0.004649 16 H -0.000047 -0.014081 -0.004218 0.000390 -0.037292 -0.007966 13 14 15 16 1 C 0.000689 -0.027179 -0.004091 0.000696 2 H -0.000017 0.000969 0.000817 -0.000087 3 C -0.004114 -0.032770 0.000694 0.001002 4 H 0.000818 0.000006 -0.000017 0.000009 5 C -0.015209 -0.021734 0.001219 0.001328 6 H 0.001958 -0.009087 -0.000003 0.000830 7 H -0.001551 0.001681 -0.000047 -0.000047 8 C 0.001222 0.131565 -0.015164 -0.014081 9 H -0.000003 -0.022202 0.001952 -0.004218 10 H -0.000046 -0.008361 -0.001545 0.000390 11 C 0.383293 0.547373 -0.033268 -0.037292 12 H -0.041422 -0.037288 0.004649 -0.007966 13 H 0.554904 -0.033267 -0.008049 0.004647 14 C -0.033267 5.050496 0.383275 0.375270 15 H -0.008049 0.383275 0.554875 -0.041430 16 H 0.004647 0.375270 -0.041430 0.572796 Mulliken charges: 1 1 C -0.078172 2 H 0.118962 3 C -0.078185 4 H 0.118956 5 C -0.348241 6 H 0.159077 7 H 0.142876 8 C -0.348266 9 H 0.159052 10 H 0.142864 11 C -0.298769 12 H 0.148161 13 H 0.156147 14 C -0.298747 15 H 0.156133 16 H 0.148152 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.040790 3 C 0.040771 5 C -0.046289 8 C -0.046350 11 C 0.005539 14 C 0.005538 APT charges: 1 1 C -0.509110 2 H 0.487238 3 C -0.509122 4 H 0.487189 5 C -0.799307 6 H 0.332541 7 H 0.511184 8 C -0.799304 9 H 0.332478 10 H 0.511233 11 C -0.854078 12 H 0.446105 13 H 0.385441 14 C -0.853893 15 H 0.385215 16 H 0.446188 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.021872 3 C -0.021933 5 C 0.044418 8 C 0.044407 11 C -0.022532 14 C -0.022489 Electronic spatial extent (au): = 579.6299 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4831 Y= -0.0010 Z= 0.0607 Tot= 0.4869 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.0620 YY= -35.5183 ZZ= -36.9781 XY= 0.0188 XZ= 2.7858 YZ= -0.0091 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.2092 YY= 2.3345 ZZ= 0.8747 XY= 0.0188 XZ= 2.7858 YZ= -0.0091 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.1088 YYY= -0.0138 ZZZ= 0.4323 XYY= 1.4315 XXY= 0.0115 XXZ= -1.3526 XZZ= 0.9395 YZZ= -0.0019 YYZ= -1.2262 XYZ= -0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -382.3490 YYYY= -308.0781 ZZZZ= -105.3015 XXXY= 0.0835 XXXZ= 16.2902 YYYX= 0.0733 YYYZ= -0.0463 ZZZX= 3.3296 ZZZY= -0.0109 XXYY= -114.3319 XXZZ= -76.9054 YYZZ= -71.4216 XXYZ= -0.0216 YYXZ= 4.6779 ZZXY= 0.0054 N-N= 2.292728516423D+02 E-N=-1.000750959198D+03 KE= 2.323018043810D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.185391 15.884643 2 O -10.185363 15.882934 3 O -10.179606 15.878143 4 O -10.179001 15.889239 5 O -10.171274 15.876298 6 O -10.170781 15.885922 7 O -0.806637 1.423137 8 O -0.739602 1.533994 9 O -0.715151 1.495396 10 O -0.616406 1.375858 11 O -0.579736 1.306159 12 O -0.514408 1.307240 13 O -0.487066 0.927903 14 O -0.463738 0.955516 15 O -0.419603 1.223887 16 O -0.405519 1.251549 17 O -0.399559 1.139152 18 O -0.367204 1.132772 19 O -0.351794 1.147105 20 O -0.338472 1.083041 21 O -0.334384 1.176126 22 O -0.226009 1.163154 23 O -0.210546 1.211734 24 V 0.004692 1.408162 25 V 0.025967 1.408451 26 V 0.093930 0.949325 27 V 0.110747 0.889358 28 V 0.136656 1.450178 29 V 0.141453 0.879327 30 V 0.146042 1.248151 31 V 0.156338 1.002564 32 V 0.175265 1.053431 33 V 0.204659 0.991855 34 V 0.204960 1.213960 35 V 0.238978 1.035293 36 V 0.251260 1.190457 37 V 0.296621 1.373577 38 V 0.329336 1.288280 39 V 0.366069 1.481890 40 V 0.431743 1.406065 41 V 0.474934 1.543837 42 V 0.507426 1.617662 43 V 0.518252 1.624069 44 V 0.562529 1.878249 45 V 0.565794 1.960888 46 V 0.577866 1.759926 47 V 0.611861 1.801301 48 V 0.632881 2.465432 49 V 0.641161 2.076923 50 V 0.651788 2.149677 51 V 0.689490 2.268559 52 V 0.696824 2.024044 53 V 0.758958 2.517587 54 V 0.763197 2.744248 55 V 0.824526 2.577601 56 V 0.850179 2.765817 57 V 0.865583 2.960540 58 V 0.866209 2.540314 59 V 0.871793 2.849340 60 V 0.884953 2.880576 61 V 0.898088 2.576070 62 V 0.939289 2.766976 63 V 0.962964 2.640401 64 V 0.970658 2.594784 65 V 0.991645 2.625691 66 V 1.026145 2.279442 67 V 1.071526 2.183064 68 V 1.102309 2.463829 69 V 1.132190 2.246245 70 V 1.187543 2.437669 71 V 1.260774 2.470347 72 V 1.276661 2.246221 73 V 1.403003 2.554493 74 V 1.458313 2.595560 75 V 1.501758 2.692406 76 V 1.567591 2.669134 77 V 1.637058 2.815214 78 V 1.644054 2.792746 79 V 1.729051 2.913347 80 V 1.769628 2.940347 81 V 1.803915 2.985507 82 V 1.934207 3.121126 83 V 1.942282 3.292763 84 V 1.974172 3.353291 85 V 1.975774 3.156144 86 V 2.027016 3.365553 87 V 2.058935 3.346145 88 V 2.074603 3.287606 89 V 2.094790 3.444034 90 V 2.150145 3.581564 91 V 2.209189 3.566743 92 V 2.218557 3.512174 93 V 2.237084 3.528145 94 V 2.281956 3.529235 95 V 2.291054 3.536694 96 V 2.453581 3.733666 97 V 2.544575 4.165858 98 V 2.578833 3.994035 99 V 2.618727 4.381918 100 V 2.619603 4.006684 101 V 2.703467 4.367346 102 V 2.716765 4.396114 103 V 2.876403 4.746441 104 V 3.057246 4.778465 105 V 4.140575 10.166570 106 V 4.239232 10.369183 107 V 4.282009 10.205498 108 V 4.311464 10.355010 109 V 4.445682 10.493179 110 V 4.544337 10.285446 Total kinetic energy from orbitals= 2.323018043810D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 125.812 0.026 131.412 8.685 -0.036 74.252 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 -0.019697378 0.023552898 -0.003250858 2 1 0.002151215 -0.000296995 -0.000130877 3 6 -0.019864260 -0.023384847 -0.003212411 4 1 0.002145415 0.000283165 -0.000131346 5 6 0.022035875 0.000232514 0.001382426 6 1 -0.005304744 0.000105425 0.001291281 7 1 -0.003398971 0.004538633 0.000298061 8 6 0.022073715 -0.000381341 0.001404550 9 1 -0.005287528 -0.000059184 0.001299604 10 1 -0.003425419 -0.004538147 0.000289263 11 6 -0.009215900 0.027039584 0.003656673 12 1 0.007368433 -0.001221026 -0.000661806 13 1 0.006215485 -0.002042585 -0.002612868 14 6 -0.009403232 -0.026987108 0.003642010 15 1 0.006236597 0.001998479 -0.002637294 16 1 0.007370696 0.001160537 -0.000626409 ------------------------------------------------------------------- Cartesian Forces: Max 0.027039584 RMS 0.010089927 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.021587762 RMS 0.004630909 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 --- -0.04368 0.00187 0.00605 0.01279 0.01466 Eigenvalues --- 0.01568 0.02004 0.02460 0.03134 0.03231 Eigenvalues --- 0.03354 0.03404 0.04209 0.04764 0.05432 Eigenvalues --- 0.05515 0.05525 0.05700 0.06180 0.06398 Eigenvalues --- 0.06627 0.07478 0.07545 0.11816 0.11996 Eigenvalues --- 0.13163 0.16788 0.17481 0.35142 0.35306 Eigenvalues --- 0.35648 0.35968 0.36379 0.36433 0.36778 Eigenvalues --- 0.36892 0.37035 0.37190 0.37530 0.47072 Eigenvalues --- 0.47157 0.51016 Eigenvectors required to have negative eigenvalues: R8 R11 D43 D39 D11 1 -0.55904 -0.55882 -0.20520 0.20509 -0.18380 D8 D14 D5 R14 A11 1 0.18371 -0.16597 0.16586 0.12163 0.11379 RFO step: Lambda0=4.160096949D-03 Lambda=-8.09283710D-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)= 0.04889310 RMS(Int)= 0.00057995 Iteration 2 RMS(Cart)= 0.00066136 RMS(Int)= 0.00028405 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00028405 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05917 -0.00093 0.00000 -0.00110 -0.00110 2.05807 R2 2.66674 -0.01604 0.00000 -0.00826 -0.00871 2.65803 R3 2.60729 0.01686 0.00000 0.00520 0.00497 2.61226 R4 2.05915 -0.00092 0.00000 -0.00109 -0.00109 2.05806 R5 2.60746 0.01682 0.00000 0.00509 0.00486 2.61231 R6 2.05145 -0.00042 0.00000 -0.00318 -0.00318 2.04827 R7 2.04455 0.00409 0.00000 0.00783 0.00783 2.05238 R8 3.99503 0.00285 0.00000 0.20285 0.20300 4.19804 R9 2.05140 -0.00040 0.00000 -0.00314 -0.00314 2.04826 R10 2.04449 0.00411 0.00000 0.00788 0.00788 2.05237 R11 3.99736 0.00281 0.00000 0.20188 0.20203 4.19939 R12 2.04624 0.00251 0.00000 0.00471 0.00471 2.05096 R13 2.04723 0.00024 0.00000 0.00075 0.00075 2.04798 R14 2.61117 0.02159 0.00000 0.00665 0.00710 2.61827 R15 2.04716 0.00026 0.00000 0.00081 0.00081 2.04797 R16 2.04615 0.00254 0.00000 0.00479 0.00479 2.05093 A1 2.06541 0.00140 0.00000 -0.00262 -0.00288 2.06253 A2 2.09695 -0.00060 0.00000 -0.01849 -0.01861 2.07834 A3 2.10678 -0.00107 0.00000 0.01541 0.01517 2.12195 A4 2.06544 0.00140 0.00000 -0.00265 -0.00291 2.06254 A5 2.10677 -0.00109 0.00000 0.01540 0.01515 2.12192 A6 2.09691 -0.00059 0.00000 -0.01845 -0.01857 2.07834 A7 2.12517 -0.00247 0.00000 -0.01379 -0.01334 2.11183 A8 2.11117 -0.00177 0.00000 -0.00891 -0.00964 2.10153 A9 1.74435 0.00801 0.00000 0.02346 0.02305 1.76740 A10 1.97862 0.00130 0.00000 0.01624 0.01638 1.99501 A11 1.52521 -0.00022 0.00000 -0.03159 -0.03163 1.49358 A12 1.78109 -0.00078 0.00000 0.02261 0.02313 1.80422 A13 2.12527 -0.00247 0.00000 -0.01383 -0.01338 2.11189 A14 2.11132 -0.00176 0.00000 -0.00900 -0.00974 2.10158 A15 1.74387 0.00801 0.00000 0.02365 0.02323 1.76711 A16 1.97865 0.00131 0.00000 0.01625 0.01639 1.99504 A17 1.52480 -0.00022 0.00000 -0.03146 -0.03150 1.49330 A18 1.78127 -0.00080 0.00000 0.02265 0.02317 1.80444 A19 1.56357 0.00477 0.00000 0.00948 0.00937 1.57294 A20 1.57238 0.00481 0.00000 0.00790 0.00774 1.58012 A21 1.91799 -0.00361 0.00000 -0.01043 -0.01022 1.90776 A22 1.99338 0.00094 0.00000 0.01347 0.01343 2.00681 A23 2.11006 -0.00117 0.00000 -0.00645 -0.00671 2.10335 A24 2.10571 -0.00189 0.00000 -0.00829 -0.00803 2.09768 A25 1.91777 -0.00362 0.00000 -0.01040 -0.01020 1.90757 A26 1.57179 0.00482 0.00000 0.00825 0.00809 1.57988 A27 1.56344 0.00476 0.00000 0.00951 0.00940 1.57284 A28 2.10584 -0.00190 0.00000 -0.00837 -0.00811 2.09773 A29 2.11028 -0.00116 0.00000 -0.00656 -0.00682 2.10346 A30 1.99341 0.00094 0.00000 0.01350 0.01345 2.00686 D1 -0.00004 0.00000 0.00000 -0.00005 -0.00005 -0.00009 D2 -2.96250 0.00179 0.00000 0.03792 0.03845 -2.92405 D3 2.96250 -0.00180 0.00000 -0.03800 -0.03852 2.92398 D4 0.00004 0.00000 0.00000 -0.00002 -0.00002 0.00001 D5 -2.74012 0.00371 0.00000 -0.04890 -0.04895 -2.78907 D6 -0.01193 -0.00450 0.00000 -0.06435 -0.06409 -0.07602 D7 1.91888 -0.00055 0.00000 -0.02333 -0.02298 1.89590 D8 0.58375 0.00533 0.00000 -0.01197 -0.01179 0.57196 D9 -2.97124 -0.00288 0.00000 -0.02742 -0.02693 -2.99818 D10 -1.04044 0.00107 0.00000 0.01360 0.01419 -1.02625 D11 -0.58404 -0.00535 0.00000 0.01201 0.01183 -0.57221 D12 2.97176 0.00287 0.00000 0.02704 0.02656 2.99832 D13 1.04091 -0.00109 0.00000 -0.01384 -0.01442 1.02649 D14 2.73990 -0.00372 0.00000 0.04897 0.04902 2.78892 D15 0.01252 0.00450 0.00000 0.06400 0.06375 0.07627 D16 -1.91833 0.00054 0.00000 0.02312 0.02277 -1.89556 D17 -3.05413 0.00172 0.00000 0.03221 0.03224 -3.02188 D18 1.23568 0.00083 0.00000 0.01880 0.01877 1.25445 D19 -0.90875 0.00167 0.00000 0.02688 0.02660 -0.88215 D20 -0.92827 -0.00039 0.00000 0.01386 0.01388 -0.91439 D21 -2.92165 -0.00129 0.00000 0.00046 0.00040 -2.92124 D22 1.21710 -0.00045 0.00000 0.00853 0.00824 1.22534 D23 1.04994 0.00086 0.00000 0.02472 0.02448 1.07441 D24 -0.94344 -0.00003 0.00000 0.01131 0.01100 -0.93244 D25 -3.08787 0.00081 0.00000 0.01939 0.01884 -3.06904 D26 0.90896 -0.00167 0.00000 -0.02691 -0.02663 0.88233 D27 -1.23530 -0.00083 0.00000 -0.01891 -0.01888 -1.25418 D28 3.05447 -0.00173 0.00000 -0.03233 -0.03237 3.02210 D29 -1.21690 0.00044 0.00000 -0.00855 -0.00825 -1.22516 D30 2.92202 0.00128 0.00000 -0.00056 -0.00050 2.92152 D31 0.92861 0.00039 0.00000 -0.01397 -0.01399 0.91462 D32 3.08813 -0.00081 0.00000 -0.01944 -0.01888 3.06924 D33 0.94387 0.00003 0.00000 -0.01144 -0.01113 0.93273 D34 -1.04955 -0.00087 0.00000 -0.02486 -0.02462 -1.07417 D35 -0.00015 -0.00001 0.00000 0.00001 0.00002 -0.00013 D36 1.78790 0.00266 0.00000 -0.00088 -0.00072 1.78718 D37 -1.77984 -0.00296 0.00000 -0.00162 -0.00154 -1.78138 D38 1.77975 0.00297 0.00000 0.00164 0.00157 1.78132 D39 -2.71539 0.00563 0.00000 0.00075 0.00084 -2.71456 D40 0.00006 0.00001 0.00000 0.00001 0.00001 0.00007 D41 -1.78903 -0.00266 0.00000 0.00134 0.00118 -1.78785 D42 -0.00099 0.00000 0.00000 0.00044 0.00044 -0.00054 D43 2.71446 -0.00562 0.00000 -0.00029 -0.00038 2.71409 Item Value Threshold Converged? Maximum Force 0.021588 0.000450 NO RMS Force 0.004631 0.000300 NO Maximum Displacement 0.155107 0.001800 NO RMS Displacement 0.049328 0.001200 NO Predicted change in Energy=-2.013308D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.311286 -0.699082 -0.259126 2 1 0 -1.885540 -1.211362 -1.029778 3 6 0 -1.306616 0.707476 -0.259058 4 1 0 -1.877385 1.223635 -1.029707 5 6 0 -0.414386 1.428353 0.512449 6 1 0 -0.076819 1.054057 1.472027 7 1 0 -0.336132 2.505777 0.400239 8 6 0 -0.423906 -1.425960 0.512297 9 1 0 -0.083656 -1.053973 1.471819 10 1 0 -0.352693 -2.503845 0.399911 11 6 0 1.529818 0.688022 -0.266696 12 1 0 2.052759 1.237259 0.509699 13 1 0 1.378808 1.233675 -1.190797 14 6 0 1.525515 -0.697500 -0.267042 15 1 0 1.370623 -1.241787 -1.191297 16 1 0 2.044937 -1.250460 0.509054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089083 0.000000 3 C 1.406567 2.147348 0.000000 4 H 2.147348 2.435011 1.089080 0.000000 5 C 2.434284 3.392765 1.382375 2.135538 0.000000 6 H 2.755775 3.829180 2.151552 3.086983 1.083900 7 H 3.414207 4.273492 2.147183 2.462538 1.086074 8 C 1.382349 2.135515 2.434280 3.392747 2.854329 9 H 2.151556 3.086996 2.755771 3.829177 2.681737 10 H 2.147183 2.462548 3.414204 4.273476 3.934291 11 C 3.161643 3.981786 2.836511 3.532435 2.221505 12 H 3.956932 4.886300 3.486697 4.220899 2.474536 13 H 3.440954 4.081678 2.890766 3.260191 2.480825 14 C 2.836812 3.532862 3.161485 3.981475 2.981622 15 H 2.890693 3.260308 3.440393 4.080928 3.635747 16 H 3.486882 4.221159 3.956819 4.886056 3.636526 6 7 8 9 10 6 H 0.000000 7 H 1.823037 0.000000 8 C 2.681797 3.934312 0.000000 9 H 2.108040 3.726103 1.083895 0.000000 10 H 3.726151 5.009649 1.086065 1.823046 0.000000 11 C 2.395500 2.689015 2.982077 2.942835 3.765133 12 H 2.344087 2.707013 3.636841 3.277146 4.449057 13 H 3.040025 2.662829 3.636477 3.802849 4.415597 14 C 2.942751 3.764568 2.222221 2.395859 2.689865 15 H 3.802537 4.414775 2.481227 3.040130 2.663560 16 H 3.277188 4.448668 2.475075 2.344447 2.707677 11 12 13 14 15 11 C 0.000000 12 H 1.085320 0.000000 13 H 1.083745 1.829183 0.000000 14 C 1.385529 2.150490 2.145759 0.000000 15 H 2.145785 3.082916 2.475475 1.083738 0.000000 16 H 2.150546 2.487731 3.082880 1.085306 1.829199 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 -1.299847 -0.702118 -0.291350 2 1 0 -1.855729 -1.215772 -1.074458 3 6 0 -1.298404 0.704448 -0.291358 4 1 0 -1.853158 1.219237 -1.074515 5 6 0 -0.425122 1.427428 0.499616 6 1 0 -0.108019 1.053980 1.466478 7 1 0 -0.346873 2.505020 0.389028 8 6 0 -0.428095 -1.426899 0.499616 9 1 0 -0.110018 -1.054059 1.466387 10 1 0 -0.351942 -2.504626 0.388971 11 6 0 1.537541 0.691499 -0.236214 12 1 0 2.041911 1.241994 0.551495 13 1 0 1.405771 1.236733 -1.163501 14 6 0 1.536422 -0.694029 -0.236479 15 1 0 1.403272 -1.238741 -1.163867 16 1 0 2.039806 -1.245737 0.550993 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3577329 3.5904409 2.3237095 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 225.7428329292 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: "\\icnas4.cc.ic.ac.uk\ch3114\Labs yr 3\Transition States\Exercise 1\3\reaction\reaction-optfreq-b3lyp-ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999955 0.000044 0.009369 -0.001144 Ang= 1.08 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) = -234.543476042 A.U. after 12 cycles NFock= 12 Conv=0.50D-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 -0.005796729 0.005341164 -0.000133766 2 1 0.000669004 -0.000052383 -0.000217875 3 6 -0.005836941 -0.005296895 -0.000127965 4 1 0.000666362 0.000048460 -0.000216535 5 6 0.006432925 0.000386300 -0.000739046 6 1 -0.001516917 0.000109289 0.000692842 7 1 -0.001316331 0.001014748 0.000342490 8 6 0.006442074 -0.000422071 -0.000737275 9 1 -0.001512499 -0.000098027 0.000692347 10 1 -0.001320619 -0.001010648 0.000339561 11 6 -0.003119168 0.006839556 0.001215321 12 1 0.002426634 -0.000645111 -0.000361949 13 1 0.002262149 -0.000562934 -0.000802584 14 6 -0.003179220 -0.006825673 0.001213470 15 1 0.002273546 0.000547294 -0.000806367 16 1 0.002425729 0.000626932 -0.000352669 ------------------------------------------------------------------- Cartesian Forces: Max 0.006839556 RMS 0.002746598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005319863 RMS 0.001270414 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 --- -0.04162 0.00187 0.00605 0.01278 0.01465 Eigenvalues --- 0.01640 0.02004 0.02459 0.03120 0.03230 Eigenvalues --- 0.03336 0.03403 0.04147 0.04763 0.05432 Eigenvalues --- 0.05512 0.05514 0.05705 0.06145 0.06397 Eigenvalues --- 0.06475 0.07390 0.07545 0.11811 0.11979 Eigenvalues --- 0.13156 0.16674 0.17477 0.35129 0.35305 Eigenvalues --- 0.35632 0.35968 0.36379 0.36419 0.36728 Eigenvalues --- 0.36892 0.37017 0.37190 0.37429 0.47007 Eigenvalues --- 0.47149 0.50947 Eigenvectors required to have negative eigenvalues: R8 R11 D43 D39 D11 1 -0.56562 -0.56545 -0.20127 0.20122 -0.18069 D8 D14 D5 R14 A11 1 0.18064 -0.15650 0.15644 0.11862 0.11602 RFO step: Lambda0=3.315930900D-04 Lambda=-1.00494999D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02466744 RMS(Int)= 0.00013975 Iteration 2 RMS(Cart)= 0.00014221 RMS(Int)= 0.00007834 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007834 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05807 -0.00017 0.00000 -0.00004 -0.00004 2.05803 R2 2.65803 -0.00343 0.00000 0.00134 0.00126 2.65929 R3 2.61226 0.00448 0.00000 0.00031 0.00027 2.61253 R4 2.05806 -0.00017 0.00000 -0.00003 -0.00003 2.05803 R5 2.61231 0.00447 0.00000 0.00026 0.00021 2.61253 R6 2.04827 0.00010 0.00000 -0.00010 -0.00010 2.04817 R7 2.05238 0.00088 0.00000 0.00218 0.00218 2.05456 R8 4.19804 0.00124 0.00000 0.08698 0.08701 4.28505 R9 2.04826 0.00010 0.00000 -0.00009 -0.00009 2.04817 R10 2.05237 0.00088 0.00000 0.00220 0.00220 2.05456 R11 4.19939 0.00122 0.00000 0.08594 0.08596 4.28535 R12 2.05096 0.00058 0.00000 0.00168 0.00168 2.05263 R13 2.04798 0.00009 0.00000 0.00070 0.00070 2.04868 R14 2.61827 0.00532 0.00000 0.00006 0.00014 2.61841 R15 2.04797 0.00009 0.00000 0.00071 0.00071 2.04868 R16 2.05093 0.00059 0.00000 0.00170 0.00170 2.05263 A1 2.06253 0.00036 0.00000 -0.00435 -0.00445 2.05809 A2 2.07834 -0.00007 0.00000 -0.00722 -0.00728 2.07106 A3 2.12195 -0.00043 0.00000 0.00745 0.00740 2.12934 A4 2.06254 0.00036 0.00000 -0.00437 -0.00446 2.05808 A5 2.12192 -0.00043 0.00000 0.00749 0.00743 2.12935 A6 2.07834 -0.00006 0.00000 -0.00723 -0.00729 2.07105 A7 2.11183 -0.00068 0.00000 -0.00536 -0.00527 2.10656 A8 2.10153 -0.00065 0.00000 -0.00601 -0.00628 2.09525 A9 1.76740 0.00240 0.00000 0.01266 0.01254 1.77994 A10 1.99501 0.00031 0.00000 0.00457 0.00460 1.99960 A11 1.49358 -0.00011 0.00000 -0.01385 -0.01383 1.47975 A12 1.80422 0.00008 0.00000 0.01681 0.01694 1.82115 A13 2.11189 -0.00068 0.00000 -0.00542 -0.00534 2.10655 A14 2.10158 -0.00065 0.00000 -0.00607 -0.00635 2.09524 A15 1.76711 0.00240 0.00000 0.01290 0.01278 1.77989 A16 1.99504 0.00031 0.00000 0.00454 0.00457 1.99961 A17 1.49330 -0.00011 0.00000 -0.01364 -0.01363 1.47967 A18 1.80444 0.00007 0.00000 0.01675 0.01688 1.82132 A19 1.57294 0.00150 0.00000 0.00925 0.00927 1.58220 A20 1.58012 0.00149 0.00000 0.00945 0.00946 1.58958 A21 1.90776 -0.00086 0.00000 -0.00289 -0.00290 1.90486 A22 2.00681 0.00029 0.00000 0.00400 0.00391 2.01072 A23 2.10335 -0.00053 0.00000 -0.00818 -0.00825 2.09509 A24 2.09768 -0.00056 0.00000 -0.00167 -0.00163 2.09604 A25 1.90757 -0.00086 0.00000 -0.00274 -0.00275 1.90482 A26 1.57988 0.00150 0.00000 0.00974 0.00975 1.58963 A27 1.57284 0.00150 0.00000 0.00938 0.00939 1.58223 A28 2.09773 -0.00056 0.00000 -0.00174 -0.00170 2.09603 A29 2.10346 -0.00053 0.00000 -0.00830 -0.00838 2.09508 A30 2.00686 0.00029 0.00000 0.00397 0.00387 2.01073 D1 -0.00009 0.00000 0.00000 0.00004 0.00004 -0.00005 D2 -2.92405 0.00071 0.00000 0.02260 0.02270 -2.90136 D3 2.92398 -0.00071 0.00000 -0.02261 -0.02270 2.90128 D4 0.00001 0.00000 0.00000 -0.00005 -0.00004 -0.00003 D5 -2.78907 0.00113 0.00000 -0.02056 -0.02059 -2.80966 D6 -0.07602 -0.00157 0.00000 -0.03844 -0.03836 -0.11439 D7 1.89590 -0.00005 0.00000 -0.01103 -0.01096 1.88494 D8 0.57196 0.00180 0.00000 0.00192 0.00196 0.57392 D9 -2.99818 -0.00090 0.00000 -0.01596 -0.01582 -3.01399 D10 -1.02625 0.00062 0.00000 0.01145 0.01158 -1.01467 D11 -0.57221 -0.00180 0.00000 -0.00168 -0.00172 -0.57393 D12 2.99832 0.00090 0.00000 0.01575 0.01561 3.01393 D13 1.02649 -0.00062 0.00000 -0.01159 -0.01172 1.01478 D14 2.78892 -0.00113 0.00000 0.02071 0.02074 2.80966 D15 0.07627 0.00157 0.00000 0.03815 0.03807 0.11434 D16 -1.89556 0.00005 0.00000 0.01080 0.01074 -1.88482 D17 -3.02188 0.00064 0.00000 0.02082 0.02088 -3.00101 D18 1.25445 0.00032 0.00000 0.01665 0.01666 1.27111 D19 -0.88215 0.00050 0.00000 0.01516 0.01513 -0.86701 D20 -0.91439 0.00000 0.00000 0.01315 0.01317 -0.90122 D21 -2.92124 -0.00032 0.00000 0.00897 0.00896 -2.91229 D22 1.22534 -0.00015 0.00000 0.00749 0.00743 1.23277 D23 1.07441 0.00029 0.00000 0.01507 0.01499 1.08940 D24 -0.93244 -0.00002 0.00000 0.01090 0.01077 -0.92167 D25 -3.06904 0.00015 0.00000 0.00941 0.00925 -3.05979 D26 0.88233 -0.00050 0.00000 -0.01535 -0.01532 0.86701 D27 -1.25418 -0.00032 0.00000 -0.01692 -0.01693 -1.27111 D28 3.02210 -0.00064 0.00000 -0.02105 -0.02111 3.00099 D29 -1.22516 0.00014 0.00000 -0.00765 -0.00759 -1.23275 D30 2.92152 0.00032 0.00000 -0.00923 -0.00921 2.91231 D31 0.91462 0.00000 0.00000 -0.01336 -0.01338 0.90123 D32 3.06924 -0.00015 0.00000 -0.00959 -0.00942 3.05982 D33 0.93273 0.00002 0.00000 -0.01116 -0.01103 0.92170 D34 -1.07417 -0.00029 0.00000 -0.01529 -0.01521 -1.08938 D35 -0.00013 0.00000 0.00000 0.00012 0.00012 -0.00001 D36 1.78718 0.00103 0.00000 0.00966 0.00968 1.79685 D37 -1.78138 -0.00105 0.00000 -0.00580 -0.00577 -1.78714 D38 1.78132 0.00105 0.00000 0.00584 0.00581 1.78712 D39 -2.71456 0.00208 0.00000 0.01537 0.01536 -2.69920 D40 0.00007 0.00000 0.00000 -0.00008 -0.00008 -0.00001 D41 -1.78785 -0.00103 0.00000 -0.00898 -0.00899 -1.79685 D42 -0.00054 0.00000 0.00000 0.00056 0.00056 0.00001 D43 2.71409 -0.00207 0.00000 -0.01490 -0.01488 2.69920 Item Value Threshold Converged? Maximum Force 0.005320 0.000450 NO RMS Force 0.001270 0.000300 NO Maximum Displacement 0.083838 0.001800 NO RMS Displacement 0.024655 0.001200 NO Predicted change in Energy=-3.453023D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.335164 -0.699289 -0.244640 2 1 0 -1.903876 -1.207291 -1.022172 3 6 0 -1.330578 0.707938 -0.244488 4 1 0 -1.895934 1.219799 -1.021937 5 6 0 -0.431814 1.437593 0.511225 6 1 0 -0.083282 1.065873 1.467817 7 1 0 -0.376304 2.517531 0.398462 8 6 0 -0.441146 -1.434942 0.510890 9 1 0 -0.090168 -1.065689 1.467545 10 1 0 -0.392727 -2.515200 0.397926 11 6 0 1.559683 0.687856 -0.272109 12 1 0 2.085058 1.229828 0.508975 13 1 0 1.422871 1.232034 -1.199716 14 6 0 1.555259 -0.697738 -0.272311 15 1 0 1.414989 -1.240749 -1.200087 16 1 0 2.077176 -1.243269 0.508615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089062 0.000000 3 C 1.407235 2.145126 0.000000 4 H 2.145123 2.427103 1.089062 0.000000 5 C 2.440008 3.393182 1.382489 2.131119 0.000000 6 H 2.759622 3.831695 2.148454 3.083549 1.083845 7 H 3.417736 4.269189 2.144446 2.451717 1.087226 8 C 1.382490 2.131122 2.440005 3.393172 2.872551 9 H 2.148451 3.083550 2.759606 3.831680 2.701424 10 H 2.144438 2.451709 3.417730 4.269176 3.954610 11 C 3.210150 4.018758 2.890463 3.575820 2.267548 12 H 3.998418 4.918898 3.536474 4.265219 2.525433 13 H 3.499847 4.129052 2.961185 3.323585 2.531684 14 C 2.890556 3.575969 3.210103 4.018659 3.020269 15 H 2.961317 3.323798 3.499813 4.128952 3.675974 16 H 3.536576 4.265369 3.998395 4.918831 3.671792 6 7 8 9 10 6 H 0.000000 7 H 1.826662 0.000000 8 C 2.701454 3.954603 0.000000 9 H 2.131574 3.750237 1.083846 0.000000 10 H 3.750267 5.032757 1.087227 1.826665 0.000000 11 C 2.422720 2.746892 3.020377 2.970408 3.810567 12 H 2.376543 2.780053 3.671882 3.304521 4.491880 13 H 3.067872 2.728315 3.676070 3.831852 4.459889 14 C 2.970385 3.810358 2.267711 2.422791 2.747187 15 H 3.831845 4.459681 2.531875 3.067964 2.728682 16 H 3.304510 4.491693 2.525607 2.376648 2.780374 11 12 13 14 15 11 C 0.000000 12 H 1.086207 0.000000 13 H 1.084113 1.832518 0.000000 14 C 1.385601 2.146300 2.145140 0.000000 15 H 2.145134 3.077928 2.472795 1.084115 0.000000 16 H 2.146293 2.473109 3.077926 1.086207 1.832529 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 -1.318412 -0.703361 -0.291007 2 1 0 -1.861038 -1.213170 -1.085806 3 6 0 -1.318079 0.703874 -0.291008 4 1 0 -1.860430 1.213933 -1.085835 5 6 0 -0.445550 1.436330 0.492240 6 1 0 -0.125931 1.065776 1.459325 7 1 0 -0.389805 2.516416 0.381037 8 6 0 -0.446201 -1.436221 0.492220 9 1 0 -0.126374 -1.065798 1.459286 10 1 0 -0.391020 -2.516341 0.381050 11 6 0 1.571683 0.692523 -0.228385 12 1 0 2.070781 1.236171 0.568606 13 1 0 1.462255 1.236176 -1.159925 14 6 0 1.571448 -0.693078 -0.228433 15 1 0 1.461848 -1.236619 -1.160021 16 1 0 2.070375 -1.236938 0.568521 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3392102 3.4762272 2.2652162 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 224.2190126742 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: "\\icnas4.cc.ic.ac.uk\ch3114\Labs yr 3\Transition States\Exercise 1\3\reaction\reaction-optfreq-b3lyp-ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.000025 0.003619 -0.000360 Ang= 0.42 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) = -234.543869285 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000617468 0.000420946 -0.000200970 2 1 -0.000101486 -0.000009004 0.000066831 3 6 -0.000627276 -0.000416102 -0.000203224 4 1 -0.000102168 0.000009867 0.000067691 5 6 0.000433655 0.000146524 -0.000121432 6 1 -0.000136059 0.000100140 0.000172619 7 1 -0.000060323 0.000046594 0.000131148 8 6 0.000427437 -0.000146446 -0.000120506 9 1 -0.000134539 -0.000099986 0.000171018 10 1 -0.000055559 -0.000045889 0.000129132 11 6 -0.000146965 0.000586995 0.000131316 12 1 0.000279074 -0.000047493 -0.000113243 13 1 0.000357188 -0.000048815 -0.000065417 14 6 -0.000145860 -0.000586566 0.000130370 15 1 0.000353969 0.000045098 -0.000062172 16 1 0.000276380 0.000044137 -0.000113161 ------------------------------------------------------------------- Cartesian Forces: Max 0.000627276 RMS 0.000252302 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000660734 RMS 0.000182762 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 0.00605 0.01263 0.01465 Eigenvalues --- 0.01779 0.02004 0.02459 0.03083 0.03229 Eigenvalues --- 0.03295 0.03403 0.04055 0.04760 0.05432 Eigenvalues --- 0.05456 0.05513 0.05720 0.06035 0.06342 Eigenvalues --- 0.06396 0.07332 0.07543 0.11803 0.11955 Eigenvalues --- 0.13144 0.16544 0.17473 0.35105 0.35305 Eigenvalues --- 0.35602 0.35968 0.36378 0.36391 0.36653 Eigenvalues --- 0.36891 0.37001 0.37190 0.37357 0.46938 Eigenvalues --- 0.47139 0.50889 Eigenvectors required to have negative eigenvalues: R8 R11 D39 D43 D8 1 -0.57144 -0.57136 0.19819 -0.19808 0.17738 D11 D5 D14 A17 A11 1 -0.17730 0.14545 -0.14542 0.11769 0.11768 RFO step: Lambda0=2.408612270D-07 Lambda=-3.01439782D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00491392 RMS(Int)= 0.00000778 Iteration 2 RMS(Cart)= 0.00000753 RMS(Int)= 0.00000352 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000352 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05803 0.00001 0.00000 0.00005 0.00005 2.05807 R2 2.65929 -0.00019 0.00000 0.00001 0.00001 2.65930 R3 2.61253 0.00066 0.00000 0.00096 0.00096 2.61349 R4 2.05803 0.00001 0.00000 0.00004 0.00004 2.05807 R5 2.61253 0.00066 0.00000 0.00097 0.00097 2.61349 R6 2.04817 0.00007 0.00000 0.00031 0.00031 2.04848 R7 2.05456 0.00003 0.00000 0.00014 0.00014 2.05470 R8 4.28505 0.00047 0.00000 0.00891 0.00891 4.29396 R9 2.04817 0.00007 0.00000 0.00030 0.00030 2.04847 R10 2.05456 0.00003 0.00000 0.00013 0.00013 2.05470 R11 4.28535 0.00046 0.00000 0.00878 0.00878 4.29413 R12 2.05263 0.00003 0.00000 0.00016 0.00016 2.05279 R13 2.04868 -0.00001 0.00000 0.00014 0.00014 2.04882 R14 2.61841 0.00057 0.00000 0.00076 0.00076 2.61917 R15 2.04868 -0.00002 0.00000 0.00014 0.00014 2.04882 R16 2.05263 0.00003 0.00000 0.00016 0.00016 2.05279 A1 2.05809 0.00003 0.00000 -0.00030 -0.00030 2.05779 A2 2.07106 0.00008 0.00000 -0.00005 -0.00005 2.07101 A3 2.12934 -0.00012 0.00000 0.00076 0.00076 2.13010 A4 2.05808 0.00004 0.00000 -0.00029 -0.00029 2.05779 A5 2.12935 -0.00013 0.00000 0.00075 0.00075 2.13010 A6 2.07105 0.00009 0.00000 -0.00004 -0.00004 2.07101 A7 2.10656 -0.00004 0.00000 -0.00066 -0.00066 2.10589 A8 2.09525 -0.00007 0.00000 -0.00055 -0.00056 2.09469 A9 1.77994 0.00043 0.00000 0.00378 0.00378 1.78372 A10 1.99960 -0.00003 0.00000 -0.00090 -0.00090 1.99870 A11 1.47975 -0.00012 0.00000 -0.00187 -0.00187 1.47788 A12 1.82115 -0.00003 0.00000 0.00261 0.00261 1.82376 A13 2.10655 -0.00004 0.00000 -0.00065 -0.00065 2.10590 A14 2.09524 -0.00007 0.00000 -0.00053 -0.00054 2.09470 A15 1.77989 0.00043 0.00000 0.00381 0.00381 1.78370 A16 1.99961 -0.00003 0.00000 -0.00091 -0.00091 1.99870 A17 1.47967 -0.00012 0.00000 -0.00186 -0.00185 1.47782 A18 1.82132 -0.00004 0.00000 0.00249 0.00249 1.82381 A19 1.58220 0.00017 0.00000 0.00246 0.00246 1.58466 A20 1.58958 0.00022 0.00000 0.00370 0.00370 1.59328 A21 1.90486 -0.00011 0.00000 -0.00027 -0.00028 1.90458 A22 2.01072 -0.00001 0.00000 -0.00051 -0.00052 2.01019 A23 2.09509 -0.00005 0.00000 -0.00151 -0.00152 2.09358 A24 2.09604 -0.00005 0.00000 -0.00042 -0.00042 2.09562 A25 1.90482 -0.00011 0.00000 -0.00026 -0.00026 1.90456 A26 1.58963 0.00022 0.00000 0.00365 0.00365 1.59328 A27 1.58223 0.00017 0.00000 0.00244 0.00244 1.58467 A28 2.09603 -0.00005 0.00000 -0.00040 -0.00040 2.09563 A29 2.09508 -0.00005 0.00000 -0.00150 -0.00150 2.09358 A30 2.01073 -0.00001 0.00000 -0.00052 -0.00053 2.01020 D1 -0.00005 0.00000 0.00000 0.00004 0.00004 -0.00001 D2 -2.90136 0.00002 0.00000 -0.00196 -0.00196 -2.90332 D3 2.90128 -0.00002 0.00000 0.00203 0.00203 2.90331 D4 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D5 -2.80966 0.00023 0.00000 0.00530 0.00530 -2.80436 D6 -0.11439 -0.00012 0.00000 -0.00030 -0.00029 -0.11468 D7 1.88494 0.00012 0.00000 0.00537 0.00537 1.89031 D8 0.57392 0.00025 0.00000 0.00333 0.00333 0.57725 D9 -3.01399 -0.00009 0.00000 -0.00227 -0.00227 -3.01626 D10 -1.01467 0.00014 0.00000 0.00339 0.00340 -1.01127 D11 -0.57393 -0.00026 0.00000 -0.00334 -0.00334 -0.57728 D12 3.01393 0.00010 0.00000 0.00233 0.00233 3.01626 D13 1.01478 -0.00014 0.00000 -0.00345 -0.00345 1.01132 D14 2.80966 -0.00023 0.00000 -0.00533 -0.00532 2.80433 D15 0.11434 0.00012 0.00000 0.00035 0.00035 0.11469 D16 -1.88482 -0.00012 0.00000 -0.00543 -0.00543 -1.89025 D17 -3.00101 0.00007 0.00000 0.00381 0.00382 -2.99719 D18 1.27111 0.00007 0.00000 0.00418 0.00418 1.27529 D19 -0.86701 0.00006 0.00000 0.00314 0.00314 -0.86388 D20 -0.90122 0.00002 0.00000 0.00284 0.00285 -0.89838 D21 -2.91229 0.00001 0.00000 0.00321 0.00321 -2.90908 D22 1.23277 0.00001 0.00000 0.00217 0.00217 1.23494 D23 1.08940 -0.00004 0.00000 0.00150 0.00150 1.09090 D24 -0.92167 -0.00004 0.00000 0.00187 0.00186 -0.91980 D25 -3.05979 -0.00005 0.00000 0.00083 0.00082 -3.05897 D26 0.86701 -0.00006 0.00000 -0.00321 -0.00321 0.86380 D27 -1.27111 -0.00007 0.00000 -0.00425 -0.00425 -1.27536 D28 3.00099 -0.00007 0.00000 -0.00387 -0.00388 2.99712 D29 -1.23275 -0.00001 0.00000 -0.00226 -0.00225 -1.23500 D30 2.91231 -0.00002 0.00000 -0.00330 -0.00330 2.90901 D31 0.90123 -0.00002 0.00000 -0.00292 -0.00292 0.89831 D32 3.05982 0.00005 0.00000 -0.00091 -0.00091 3.05892 D33 0.92170 0.00004 0.00000 -0.00196 -0.00195 0.91975 D34 -1.08938 0.00004 0.00000 -0.00158 -0.00157 -1.09096 D35 -0.00001 0.00000 0.00000 0.00004 0.00004 0.00003 D36 1.79685 0.00017 0.00000 0.00425 0.00425 1.80111 D37 -1.78714 -0.00011 0.00000 -0.00211 -0.00211 -1.78925 D38 1.78712 0.00011 0.00000 0.00221 0.00221 1.78933 D39 -2.69920 0.00028 0.00000 0.00642 0.00641 -2.69278 D40 -0.00001 0.00000 0.00000 0.00005 0.00005 0.00004 D41 -1.79685 -0.00017 0.00000 -0.00421 -0.00421 -1.80106 D42 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 D43 2.69920 -0.00028 0.00000 -0.00636 -0.00636 2.69284 Item Value Threshold Converged? Maximum Force 0.000661 0.000450 NO RMS Force 0.000183 0.000300 YES Maximum Displacement 0.019349 0.001800 NO RMS Displacement 0.004912 0.001200 NO Predicted change in Energy=-1.496319D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.339261 -0.699263 -0.243666 2 1 0 -1.912273 -1.206976 -1.018259 3 6 0 -1.334702 0.707970 -0.243492 4 1 0 -1.904404 1.219577 -1.017962 5 6 0 -0.433426 1.438772 0.509050 6 1 0 -0.084082 1.068497 1.466090 7 1 0 -0.380892 2.518978 0.396751 8 6 0 -0.442742 -1.436080 0.508688 9 1 0 -0.090979 -1.068312 1.465809 10 1 0 -0.397210 -2.516576 0.396122 11 6 0 1.564056 0.688028 -0.271740 12 1 0 2.089967 1.228636 0.510045 13 1 0 1.433110 1.231799 -1.200520 14 6 0 1.559625 -0.697970 -0.271900 15 1 0 1.425221 -1.240685 -1.200802 16 1 0 2.082036 -1.242110 0.509782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089086 0.000000 3 C 1.407241 2.144963 0.000000 4 H 2.144964 2.426566 1.089085 0.000000 5 C 2.440965 3.394059 1.383000 2.131569 0.000000 6 H 2.761108 3.833021 2.148651 3.083328 1.084007 7 H 3.418433 4.269673 2.144625 2.451723 1.087298 8 C 1.382997 2.131566 2.440967 3.394059 2.874867 9 H 2.148653 3.083330 2.761111 3.833023 2.705204 10 H 2.144625 2.451722 3.418435 4.269674 3.957126 11 C 3.217859 4.029043 2.898964 3.587424 2.272264 12 H 4.005557 4.928067 3.545035 4.276668 2.532128 13 H 3.511497 4.143962 2.975077 3.342525 2.539571 14 C 2.899024 3.587508 3.217857 4.029032 3.024533 15 H 2.975165 3.342651 3.511535 4.143999 3.682072 16 H 3.545086 4.276756 4.005538 4.928043 3.676231 6 7 8 9 10 6 H 0.000000 7 H 1.826329 0.000000 8 C 2.705210 3.957125 0.000000 9 H 2.136821 3.754409 1.084006 0.000000 10 H 3.754415 5.035581 1.087298 1.826328 0.000000 11 C 2.425112 2.753558 3.024590 2.973710 3.816031 12 H 2.380369 2.789797 3.676320 3.308472 4.497293 13 H 3.072352 2.738376 3.682091 3.837013 4.466504 14 C 2.973683 3.815948 2.272356 2.425135 2.753686 15 H 3.837009 4.466463 2.539650 3.072359 2.738488 16 H 3.308398 4.497174 2.532218 2.380375 2.789953 11 12 13 14 15 11 C 0.000000 12 H 1.086291 0.000000 13 H 1.084189 1.832350 0.000000 14 C 1.386005 2.145812 2.145309 0.000000 15 H 2.145313 3.076758 2.472497 1.084189 0.000000 16 H 2.145813 2.470759 3.076762 1.086291 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 -1.322111 -0.703512 -0.290224 2 1 0 -1.868914 -1.213115 -1.082321 3 6 0 -1.321974 0.703729 -0.290216 4 1 0 -1.868670 1.213450 -1.082311 5 6 0 -0.447077 1.437450 0.490103 6 1 0 -0.126807 1.068391 1.457725 7 1 0 -0.394430 2.517803 0.379272 8 6 0 -0.447360 -1.437417 0.490081 9 1 0 -0.126989 -1.068430 1.457697 10 1 0 -0.394925 -2.517778 0.379237 11 6 0 1.576290 0.692892 -0.227396 12 1 0 2.075687 1.235244 0.570404 13 1 0 1.472876 1.236137 -1.159950 14 6 0 1.576214 -0.693113 -0.227390 15 1 0 1.472756 -1.236361 -1.159937 16 1 0 2.075517 -1.235515 0.570435 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3388592 3.4595552 2.2561155 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 223.9900536320 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: "\\icnas4.cc.ic.ac.uk\ch3114\Labs yr 3\Transition States\Exercise 1\3\reaction\reaction-optfreq-b3lyp-ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000004 0.000167 -0.000059 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) = -234.543885363 A.U. after 9 cycles NFock= 9 Conv=0.49D-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 -0.000050296 0.000005837 -0.000013727 2 1 -0.000009325 -0.000007773 0.000016416 3 6 -0.000051336 -0.000005263 -0.000012604 4 1 -0.000009306 0.000007804 0.000016389 5 6 -0.000040644 -0.000028889 -0.000014445 6 1 0.000004263 0.000015870 -0.000013303 7 1 0.000032609 -0.000002140 0.000025303 8 6 -0.000039491 0.000029417 -0.000013908 9 1 0.000004198 -0.000015600 -0.000013200 10 1 0.000033364 0.000002062 0.000024490 11 6 0.000048980 -0.000013110 0.000008648 12 1 -0.000009404 0.000025483 -0.000017284 13 1 0.000024135 -0.000009779 0.000007440 14 6 0.000049749 0.000012426 0.000009316 15 1 0.000022042 0.000009263 0.000007707 16 1 -0.000009538 -0.000025608 -0.000017238 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051336 RMS 0.000022746 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000088429 RMS 0.000022974 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 0.02459 0.03093 0.03228 Eigenvalues --- 0.03264 0.03402 0.04110 0.04760 0.05261 Eigenvalues --- 0.05432 0.05513 0.05700 0.05986 0.06338 Eigenvalues --- 0.06396 0.07364 0.07543 0.11803 0.11936 Eigenvalues --- 0.13143 0.16296 0.17471 0.35095 0.35305 Eigenvalues --- 0.35585 0.35968 0.36378 0.36387 0.36630 Eigenvalues --- 0.36891 0.37000 0.37190 0.37360 0.46919 Eigenvalues --- 0.47137 0.50893 Eigenvectors required to have negative eigenvalues: R8 R11 D39 D43 D8 1 -0.57626 -0.57589 0.19331 -0.19319 0.17377 D11 D5 D14 A11 A17 1 -0.17370 0.14117 -0.14116 0.12089 0.12083 RFO step: Lambda0=5.707865028D-08 Lambda=-4.85710602D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00057775 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 2.05807 0.00000 0.00000 -0.00002 -0.00002 2.05806 R2 2.65930 -0.00001 0.00000 -0.00006 -0.00006 2.65924 R3 2.61349 0.00003 0.00000 0.00014 0.00014 2.61363 R4 2.05807 0.00000 0.00000 -0.00002 -0.00002 2.05806 R5 2.61349 0.00003 0.00000 0.00014 0.00014 2.61363 R6 2.04848 -0.00002 0.00000 -0.00003 -0.00003 2.04844 R7 2.05470 0.00000 0.00000 0.00000 0.00000 2.05470 R8 4.29396 0.00006 0.00000 -0.00022 -0.00022 4.29373 R9 2.04847 -0.00002 0.00000 -0.00003 -0.00003 2.04844 R10 2.05470 0.00000 0.00000 0.00000 0.00000 2.05470 R11 4.29413 0.00005 0.00000 -0.00036 -0.00036 4.29377 R12 2.05279 0.00000 0.00000 -0.00001 -0.00001 2.05278 R13 2.04882 -0.00001 0.00000 -0.00001 -0.00001 2.04882 R14 2.61917 0.00000 0.00000 0.00012 0.00012 2.61929 R15 2.04882 -0.00001 0.00000 0.00000 0.00000 2.04882 R16 2.05279 0.00000 0.00000 -0.00001 -0.00001 2.05278 A1 2.05779 0.00002 0.00000 0.00021 0.00021 2.05800 A2 2.07101 0.00001 0.00000 0.00006 0.00006 2.07107 A3 2.13010 -0.00003 0.00000 -0.00020 -0.00020 2.12990 A4 2.05779 0.00002 0.00000 0.00020 0.00020 2.05800 A5 2.13010 -0.00003 0.00000 -0.00020 -0.00020 2.12990 A6 2.07101 0.00001 0.00000 0.00006 0.00006 2.07107 A7 2.10589 0.00001 0.00000 -0.00009 -0.00009 2.10580 A8 2.09469 0.00000 0.00000 0.00023 0.00023 2.09492 A9 1.78372 0.00009 0.00000 0.00081 0.00081 1.78452 A10 1.99870 -0.00001 0.00000 -0.00033 -0.00033 1.99837 A11 1.47788 -0.00005 0.00000 -0.00032 -0.00032 1.47756 A12 1.82376 -0.00004 0.00000 -0.00016 -0.00016 1.82360 A13 2.10590 0.00001 0.00000 -0.00010 -0.00010 2.10580 A14 2.09470 0.00000 0.00000 0.00022 0.00022 2.09492 A15 1.78370 0.00009 0.00000 0.00083 0.00083 1.78452 A16 1.99870 -0.00001 0.00000 -0.00034 -0.00034 1.99837 A17 1.47782 -0.00005 0.00000 -0.00027 -0.00027 1.47755 A18 1.82381 -0.00004 0.00000 -0.00019 -0.00019 1.82362 A19 1.58466 0.00000 0.00000 -0.00008 -0.00008 1.58458 A20 1.59328 0.00003 0.00000 0.00062 0.00062 1.59390 A21 1.90458 -0.00002 0.00000 -0.00010 -0.00010 1.90448 A22 2.01019 -0.00001 0.00000 -0.00024 -0.00024 2.00996 A23 2.09358 0.00001 0.00000 0.00027 0.00027 2.09384 A24 2.09562 0.00000 0.00000 -0.00022 -0.00022 2.09540 A25 1.90456 -0.00002 0.00000 -0.00008 -0.00008 1.90447 A26 1.59328 0.00002 0.00000 0.00062 0.00062 1.59390 A27 1.58467 0.00000 0.00000 -0.00008 -0.00008 1.58460 A28 2.09563 0.00000 0.00000 -0.00023 -0.00023 2.09540 A29 2.09358 0.00001 0.00000 0.00026 0.00026 2.09384 A30 2.01020 -0.00001 0.00000 -0.00024 -0.00024 2.00996 D1 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D2 -2.90332 0.00001 0.00000 -0.00030 -0.00030 -2.90361 D3 2.90331 -0.00001 0.00000 0.00030 0.00030 2.90360 D4 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D5 -2.80436 0.00002 0.00000 0.00091 0.00091 -2.80345 D6 -0.11468 0.00000 0.00000 0.00028 0.00028 -0.11440 D7 1.89031 0.00002 0.00000 0.00076 0.00076 1.89107 D8 0.57725 0.00002 0.00000 0.00060 0.00060 0.57784 D9 -3.01626 0.00001 0.00000 -0.00003 -0.00003 -3.01629 D10 -1.01127 0.00002 0.00000 0.00045 0.00045 -1.01083 D11 -0.57728 -0.00002 0.00000 -0.00056 -0.00056 -0.57784 D12 3.01626 -0.00001 0.00000 0.00003 0.00003 3.01629 D13 1.01132 -0.00003 0.00000 -0.00048 -0.00048 1.01085 D14 2.80433 -0.00002 0.00000 -0.00089 -0.00089 2.80345 D15 0.11469 0.00000 0.00000 -0.00029 -0.00029 0.11439 D16 -1.89025 -0.00002 0.00000 -0.00080 -0.00080 -1.89105 D17 -2.99719 -0.00001 0.00000 0.00002 0.00002 -2.99717 D18 1.27529 0.00001 0.00000 0.00025 0.00025 1.27554 D19 -0.86388 0.00000 0.00000 0.00025 0.00025 -0.86362 D20 -0.89838 -0.00001 0.00000 -0.00012 -0.00012 -0.89850 D21 -2.90908 0.00001 0.00000 0.00010 0.00010 -2.90898 D22 1.23494 0.00000 0.00000 0.00011 0.00011 1.23504 D23 1.09090 -0.00003 0.00000 -0.00055 -0.00055 1.09036 D24 -0.91980 -0.00002 0.00000 -0.00032 -0.00032 -0.92012 D25 -3.05897 -0.00002 0.00000 -0.00032 -0.00032 -3.05929 D26 0.86380 0.00000 0.00000 -0.00020 -0.00020 0.86360 D27 -1.27536 -0.00001 0.00000 -0.00020 -0.00020 -1.27556 D28 2.99712 0.00001 0.00000 0.00003 0.00003 2.99714 D29 -1.23500 0.00000 0.00000 -0.00006 -0.00006 -1.23507 D30 2.90901 -0.00001 0.00000 -0.00006 -0.00006 2.90896 D31 0.89831 0.00001 0.00000 0.00017 0.00017 0.89848 D32 3.05892 0.00002 0.00000 0.00035 0.00035 3.05927 D33 0.91975 0.00002 0.00000 0.00036 0.00036 0.92010 D34 -1.09096 0.00003 0.00000 0.00058 0.00058 -1.09037 D35 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00001 D36 1.80111 0.00001 0.00000 0.00059 0.00059 1.80170 D37 -1.78925 0.00001 0.00000 0.00000 0.00000 -1.78925 D38 1.78933 -0.00001 0.00000 -0.00007 -0.00007 1.78926 D39 -2.69278 0.00000 0.00000 0.00055 0.00055 -2.69224 D40 0.00004 0.00000 0.00000 -0.00005 -0.00005 0.00000 D41 -1.80106 -0.00002 0.00000 -0.00062 -0.00062 -1.80168 D42 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D43 2.69284 0.00000 0.00000 -0.00060 -0.00060 2.69224 Item Value Threshold Converged? Maximum Force 0.000088 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.002220 0.001800 NO RMS Displacement 0.000578 0.001200 YES Predicted change in Energy=-2.143142D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.339793 -0.699244 -0.243702 2 1 0 -1.913419 -1.207154 -1.017696 3 6 0 -1.335249 0.707957 -0.243528 4 1 0 -1.905579 1.219753 -1.017398 5 6 0 -0.433379 1.438570 0.508617 6 1 0 -0.083987 1.068288 1.465617 7 1 0 -0.380597 2.518796 0.396620 8 6 0 -0.442655 -1.435853 0.508256 9 1 0 -0.090876 -1.068075 1.465347 10 1 0 -0.396857 -2.516370 0.395991 11 6 0 1.564312 0.688048 -0.271508 12 1 0 2.089859 1.228889 0.510352 13 1 0 1.434220 1.231614 -1.200526 14 6 0 1.559853 -0.698015 -0.271675 15 1 0 1.426277 -1.240508 -1.200825 16 1 0 2.081913 -1.242410 0.510055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089076 0.000000 3 C 1.407208 2.145057 0.000000 4 H 2.145057 2.426920 1.089076 0.000000 5 C 2.440864 3.394114 1.383071 2.131661 0.000000 6 H 2.760976 3.832924 2.148644 3.083262 1.083989 7 H 3.418457 4.269957 2.144828 2.452046 1.087298 8 C 1.383072 2.131661 2.440866 3.394115 2.874438 9 H 2.148646 3.083263 2.760980 3.832928 2.704794 10 H 2.144827 2.452043 3.418457 4.269956 3.956712 11 C 3.218567 4.030285 2.899764 3.588761 2.272145 12 H 4.006096 4.929043 3.545570 4.277573 2.531935 13 H 3.512673 4.145806 2.976578 3.344837 2.540064 14 C 2.899781 3.588786 3.218566 4.030280 3.024372 15 H 2.976607 3.344879 3.512685 4.145817 3.682115 16 H 3.545596 4.277609 4.006097 4.929042 3.676187 6 7 8 9 10 6 H 0.000000 7 H 1.826118 0.000000 8 C 2.704793 3.956711 0.000000 9 H 2.136374 3.753900 1.083989 0.000000 10 H 3.753899 5.035192 1.087298 1.826118 0.000000 11 C 2.424681 2.753307 3.024385 2.973261 3.815761 12 H 2.379901 2.789256 3.676205 3.308121 4.497088 13 H 3.072450 2.738845 3.682116 3.836843 4.466440 14 C 2.973251 3.815736 2.272166 2.424685 2.753345 15 H 3.836841 4.466429 2.540084 3.072452 2.738879 16 H 3.308104 4.497054 2.531969 2.379913 2.789316 11 12 13 14 15 11 C 0.000000 12 H 1.086284 0.000000 13 H 1.084186 1.832204 0.000000 14 C 1.386070 2.146027 2.145230 0.000000 15 H 2.145230 3.076750 2.472135 1.084186 0.000000 16 H 2.146025 2.471312 3.076749 1.086285 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 -1.322595 -0.703577 -0.290011 2 1 0 -1.870124 -1.213418 -1.081441 3 6 0 -1.322559 0.703632 -0.290010 4 1 0 -1.870059 1.213502 -1.081441 5 6 0 -0.446978 1.437223 0.489790 6 1 0 -0.126483 1.068180 1.457325 7 1 0 -0.394177 2.517598 0.379256 8 6 0 -0.447046 -1.437216 0.489782 9 1 0 -0.126528 -1.068195 1.457317 10 1 0 -0.394306 -2.517594 0.379244 11 6 0 1.576508 0.693008 -0.227354 12 1 0 2.075631 1.235626 0.570428 13 1 0 1.473777 1.236039 -1.160105 14 6 0 1.576489 -0.693063 -0.227350 15 1 0 1.473753 -1.236096 -1.160099 16 1 0 2.075602 -1.235686 0.570435 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3400383 3.4584445 2.2556434 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 223.9832201407 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: "\\icnas4.cc.ic.ac.uk\ch3114\Labs yr 3\Transition States\Exercise 1\3\reaction\reaction-optfreq-b3lyp-ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000003 -0.000051 -0.000031 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) = -234.543885616 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 -0.000008385 -0.000005446 0.000000085 2 1 -0.000000893 -0.000000582 0.000001144 3 6 -0.000009787 0.000005091 0.000000151 4 1 -0.000000943 0.000000564 0.000001198 5 6 -0.000004208 -0.000009019 -0.000003130 6 1 0.000003957 -0.000002749 -0.000003582 7 1 0.000008459 -0.000000373 0.000002381 8 6 -0.000005109 0.000009655 -0.000002970 9 1 0.000004044 0.000002772 -0.000003862 10 1 0.000009034 0.000000408 0.000002151 11 6 0.000007116 -0.000001833 0.000002525 12 1 -0.000005171 0.000004327 0.000000068 13 1 0.000000115 -0.000003498 0.000000530 14 6 0.000008137 0.000001763 0.000002352 15 1 -0.000000375 0.000003478 0.000000744 16 1 -0.000005992 -0.000004558 0.000000215 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009787 RMS 0.000004484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019610 RMS 0.000004827 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 --- -0.03973 0.00188 0.00605 0.01420 0.01465 Eigenvalues --- 0.01778 0.02004 0.02459 0.03140 0.03217 Eigenvalues --- 0.03230 0.03402 0.04145 0.04759 0.05004 Eigenvalues --- 0.05432 0.05513 0.05633 0.05950 0.06358 Eigenvalues --- 0.06396 0.07339 0.07543 0.11803 0.11924 Eigenvalues --- 0.13143 0.15886 0.17471 0.35099 0.35305 Eigenvalues --- 0.35599 0.35968 0.36378 0.36389 0.36634 Eigenvalues --- 0.36891 0.37000 0.37190 0.37360 0.46910 Eigenvalues --- 0.47137 0.50881 Eigenvectors required to have negative eigenvalues: R8 R11 D39 D43 D11 1 -0.58334 -0.58145 0.18469 -0.18359 -0.17256 D8 D14 D5 A11 R14 1 0.17157 -0.12903 0.12852 0.11667 0.11654 RFO step: Lambda0=1.517985043D-11 Lambda=-2.52323742D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00013820 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 2.05806 0.00000 0.00000 0.00000 0.00000 2.05805 R2 2.65924 0.00000 0.00000 0.00002 0.00002 2.65926 R3 2.61363 0.00000 0.00000 0.00000 0.00000 2.61363 R4 2.05806 0.00000 0.00000 0.00000 0.00000 2.05805 R5 2.61363 0.00000 0.00000 0.00000 0.00000 2.61363 R6 2.04844 0.00000 0.00000 -0.00001 -0.00001 2.04844 R7 2.05470 0.00000 0.00000 0.00000 0.00000 2.05469 R8 4.29373 0.00000 0.00000 -0.00004 -0.00004 4.29369 R9 2.04844 0.00000 0.00000 -0.00001 -0.00001 2.04844 R10 2.05470 0.00000 0.00000 0.00000 0.00000 2.05469 R11 4.29377 0.00000 0.00000 -0.00008 -0.00008 4.29369 R12 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R13 2.04882 0.00000 0.00000 0.00000 0.00000 2.04881 R14 2.61929 -0.00001 0.00000 -0.00001 -0.00001 2.61928 R15 2.04882 0.00000 0.00000 0.00000 0.00000 2.04881 R16 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 A1 2.05800 0.00000 0.00000 0.00004 0.00004 2.05804 A2 2.07107 0.00000 0.00000 0.00004 0.00004 2.07111 A3 2.12990 -0.00001 0.00000 -0.00007 -0.00007 2.12983 A4 2.05800 0.00000 0.00000 0.00004 0.00004 2.05804 A5 2.12990 -0.00001 0.00000 -0.00007 -0.00007 2.12983 A6 2.07107 0.00000 0.00000 0.00004 0.00004 2.07111 A7 2.10580 0.00000 0.00000 -0.00003 -0.00003 2.10577 A8 2.09492 0.00000 0.00000 0.00009 0.00009 2.09501 A9 1.78452 0.00002 0.00000 0.00018 0.00018 1.78470 A10 1.99837 0.00000 0.00000 -0.00004 -0.00004 1.99833 A11 1.47756 -0.00001 0.00000 -0.00014 -0.00014 1.47742 A12 1.82360 -0.00001 0.00000 -0.00011 -0.00011 1.82349 A13 2.10580 0.00000 0.00000 -0.00003 -0.00003 2.10577 A14 2.09492 0.00000 0.00000 0.00009 0.00009 2.09501 A15 1.78452 0.00002 0.00000 0.00018 0.00018 1.78470 A16 1.99837 0.00000 0.00000 -0.00004 -0.00004 1.99833 A17 1.47755 -0.00001 0.00000 -0.00013 -0.00013 1.47742 A18 1.82362 -0.00001 0.00000 -0.00013 -0.00013 1.82349 A19 1.58458 0.00000 0.00000 -0.00011 -0.00011 1.58447 A20 1.59390 0.00000 0.00000 0.00009 0.00009 1.59399 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 2.09384 0.00000 0.00000 0.00009 0.00009 2.09393 A24 2.09540 0.00000 0.00000 -0.00005 -0.00005 2.09534 A25 1.90447 0.00000 0.00000 -0.00003 -0.00003 1.90445 A26 1.59390 0.00000 0.00000 0.00009 0.00009 1.59399 A27 1.58460 0.00000 0.00000 -0.00013 -0.00013 1.58447 A28 2.09540 0.00000 0.00000 -0.00005 -0.00005 2.09534 A29 2.09384 0.00000 0.00000 0.00009 0.00009 2.09393 A30 2.00996 0.00000 0.00000 -0.00001 -0.00001 2.00994 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.90361 0.00000 0.00000 -0.00006 -0.00006 -2.90368 D3 2.90360 0.00000 0.00000 0.00007 0.00007 2.90367 D4 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.80345 0.00000 0.00000 0.00007 0.00007 -2.80337 D6 -0.11440 0.00000 0.00000 0.00011 0.00011 -0.11429 D7 1.89107 0.00000 0.00000 0.00013 0.00013 1.89119 D8 0.57784 0.00000 0.00000 0.00000 0.00000 0.57785 D9 -3.01629 0.00000 0.00000 0.00004 0.00004 -3.01625 D10 -1.01083 0.00000 0.00000 0.00006 0.00006 -1.01077 D11 -0.57784 0.00000 0.00000 -0.00001 -0.00001 -0.57785 D12 3.01629 0.00000 0.00000 -0.00004 -0.00004 3.01625 D13 1.01085 -0.00001 0.00000 -0.00008 -0.00008 1.01077 D14 2.80345 0.00000 0.00000 -0.00008 -0.00008 2.80337 D15 0.11439 0.00000 0.00000 -0.00011 -0.00011 0.11429 D16 -1.89105 0.00000 0.00000 -0.00014 -0.00014 -1.89119 D17 -2.99717 0.00000 0.00000 -0.00001 -0.00001 -2.99718 D18 1.27554 0.00000 0.00000 0.00000 0.00000 1.27554 D19 -0.86362 0.00000 0.00000 0.00003 0.00003 -0.86360 D20 -0.89850 0.00000 0.00000 -0.00007 -0.00007 -0.89857 D21 -2.90898 0.00000 0.00000 -0.00006 -0.00006 -2.90903 D22 1.23504 0.00000 0.00000 -0.00003 -0.00003 1.23501 D23 1.09036 0.00000 0.00000 -0.00014 -0.00014 1.09021 D24 -0.92012 0.00000 0.00000 -0.00013 -0.00013 -0.92025 D25 -3.05929 -0.00001 0.00000 -0.00011 -0.00011 -3.05939 D26 0.86360 0.00000 0.00000 0.00001 0.00001 0.86361 D27 -1.27556 0.00000 0.00000 0.00003 0.00003 -1.27553 D28 2.99714 0.00000 0.00000 0.00005 0.00005 2.99719 D29 -1.23507 0.00000 0.00000 0.00007 0.00007 -1.23500 D30 2.90896 0.00000 0.00000 0.00009 0.00009 2.90905 D31 0.89848 0.00000 0.00000 0.00010 0.00010 0.89858 D32 3.05927 0.00001 0.00000 0.00014 0.00014 3.05941 D33 0.92010 0.00000 0.00000 0.00016 0.00016 0.92027 D34 -1.09037 0.00000 0.00000 0.00018 0.00018 -1.09020 D35 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D36 1.80170 0.00000 0.00000 0.00005 0.00005 1.80175 D37 -1.78925 0.00001 0.00000 0.00012 0.00012 -1.78914 D38 1.78926 -0.00001 0.00000 -0.00014 -0.00014 1.78912 D39 -2.69224 0.00000 0.00000 -0.00007 -0.00007 -2.69231 D40 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D41 -1.80168 0.00000 0.00000 -0.00008 -0.00008 -1.80176 D42 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D43 2.69224 0.00000 0.00000 0.00005 0.00005 2.69230 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000440 0.001800 YES RMS Displacement 0.000138 0.001200 YES Predicted change in Energy=-1.260858D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0891 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4072 -DE/DX = 0.0 ! ! R3 R(1,8) 1.3831 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0891 -DE/DX = 0.0 ! ! R5 R(3,5) 1.3831 -DE/DX = 0.0 ! ! R6 R(5,6) 1.084 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0873 -DE/DX = 0.0 ! ! R8 R(5,11) 2.2721 -DE/DX = 0.0 ! ! R9 R(8,9) 1.084 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0873 -DE/DX = 0.0 ! ! R11 R(8,14) 2.2722 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0863 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0842 -DE/DX = 0.0 ! ! R14 R(11,14) 1.3861 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0842 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0863 -DE/DX = 0.0 ! ! A1 A(2,1,3) 117.9145 -DE/DX = 0.0 ! ! A2 A(2,1,8) 118.6633 -DE/DX = 0.0 ! ! A3 A(3,1,8) 122.0341 -DE/DX = 0.0 ! ! A4 A(1,3,4) 117.9146 -DE/DX = 0.0 ! ! A5 A(1,3,5) 122.0341 -DE/DX = 0.0 ! ! A6 A(4,3,5) 118.6634 -DE/DX = 0.0 ! ! A7 A(3,5,6) 120.6534 -DE/DX = 0.0 ! ! A8 A(3,5,7) 120.0301 -DE/DX = 0.0 ! ! A9 A(3,5,11) 102.2457 -DE/DX = 0.0 ! ! A10 A(6,5,7) 114.498 -DE/DX = 0.0 ! ! A11 A(6,5,11) 84.6581 -DE/DX = 0.0 ! ! A12 A(7,5,11) 104.4846 -DE/DX = 0.0 ! ! A13 A(1,8,9) 120.6535 -DE/DX = 0.0 ! ! A14 A(1,8,10) 120.03 -DE/DX = 0.0 ! ! A15 A(1,8,14) 102.2457 -DE/DX = 0.0 ! ! A16 A(9,8,10) 114.498 -DE/DX = 0.0 ! ! A17 A(9,8,14) 84.6573 -DE/DX = 0.0 ! ! A18 A(10,8,14) 104.4858 -DE/DX = 0.0 ! ! A19 A(5,11,12) 90.7897 -DE/DX = 0.0 ! ! A20 A(5,11,13) 91.3238 -DE/DX = 0.0 ! ! A21 A(5,11,14) 109.1187 -DE/DX = 0.0 ! ! A22 A(12,11,13) 115.162 -DE/DX = 0.0 ! ! A23 A(12,11,14) 119.9684 -DE/DX = 0.0 ! ! A24 A(13,11,14) 120.0573 -DE/DX = 0.0 ! ! A25 A(8,14,11) 109.1184 -DE/DX = 0.0 ! ! A26 A(8,14,15) 91.3238 -DE/DX = 0.0 ! ! A27 A(8,14,16) 90.7906 -DE/DX = 0.0 ! ! A28 A(11,14,15) 120.0573 -DE/DX = 0.0 ! ! A29 A(11,14,16) 119.9681 -DE/DX = 0.0 ! ! A30 A(15,14,16) 115.162 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.0002 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -166.3648 -DE/DX = 0.0 ! ! D3 D(8,1,3,4) 166.3642 -DE/DX = 0.0 ! ! D4 D(8,1,3,5) -0.0004 -DE/DX = 0.0 ! ! D5 D(2,1,8,9) -160.6256 -DE/DX = 0.0 ! ! D6 D(2,1,8,10) -6.5546 -DE/DX = 0.0 ! ! D7 D(2,1,8,14) 108.3502 -DE/DX = 0.0 ! ! D8 D(3,1,8,9) 33.1081 -DE/DX = 0.0 ! ! D9 D(3,1,8,10) -172.8209 -DE/DX = 0.0 ! ! D10 D(3,1,8,14) -57.9162 -DE/DX = 0.0 ! ! D11 D(1,3,5,6) -33.1078 -DE/DX = 0.0 ! ! D12 D(1,3,5,7) 172.8208 -DE/DX = 0.0 ! ! D13 D(1,3,5,11) 57.9174 -DE/DX = 0.0 ! ! D14 D(4,3,5,6) 160.6257 -DE/DX = 0.0 ! ! D15 D(4,3,5,7) 6.5543 -DE/DX = 0.0 ! ! D16 D(4,3,5,11) -108.3491 -DE/DX = 0.0 ! ! D17 D(3,5,11,12) -171.725 -DE/DX = 0.0 ! ! D18 D(3,5,11,13) 73.083 -DE/DX = 0.0 ! ! D19 D(3,5,11,14) -49.4821 -DE/DX = 0.0 ! ! D20 D(6,5,11,12) -51.4802 -DE/DX = 0.0 ! ! D21 D(6,5,11,13) -166.6721 -DE/DX = 0.0 ! ! D22 D(6,5,11,14) 70.7628 -DE/DX = 0.0 ! ! D23 D(7,5,11,12) 62.4728 -DE/DX = 0.0 ! ! D24 D(7,5,11,13) -52.7191 -DE/DX = 0.0 ! ! D25 D(7,5,11,14) -175.2842 -DE/DX = 0.0 ! ! D26 D(1,8,14,11) 49.4806 -DE/DX = 0.0 ! ! D27 D(1,8,14,15) -73.0844 -DE/DX = 0.0 ! ! D28 D(1,8,14,16) 171.7237 -DE/DX = 0.0 ! ! D29 D(9,8,14,11) -70.7641 -DE/DX = 0.0 ! ! D30 D(9,8,14,15) 166.6708 -DE/DX = 0.0 ! ! D31 D(9,8,14,16) 51.4789 -DE/DX = 0.0 ! ! D32 D(10,8,14,11) 175.2831 -DE/DX = 0.0 ! ! D33 D(10,8,14,15) 52.7181 -DE/DX = 0.0 ! ! D34 D(10,8,14,16) -62.4739 -DE/DX = 0.0 ! ! D35 D(5,11,14,8) 0.0007 -DE/DX = 0.0 ! ! D36 D(5,11,14,15) 103.2298 -DE/DX = 0.0 ! ! D37 D(5,11,14,16) -102.5166 -DE/DX = 0.0 ! ! D38 D(12,11,14,8) 102.5171 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) -154.2538 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) -0.0002 -DE/DX = 0.0 ! ! D41 D(13,11,14,8) -103.2286 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) 0.0005 -DE/DX = 0.0 ! ! D43 D(13,11,14,16) 154.2541 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.339793 -0.699244 -0.243702 2 1 0 -1.913419 -1.207154 -1.017696 3 6 0 -1.335249 0.707957 -0.243528 4 1 0 -1.905579 1.219753 -1.017398 5 6 0 -0.433379 1.438570 0.508617 6 1 0 -0.083987 1.068288 1.465617 7 1 0 -0.380597 2.518796 0.396620 8 6 0 -0.442655 -1.435853 0.508256 9 1 0 -0.090876 -1.068075 1.465347 10 1 0 -0.396857 -2.516370 0.395991 11 6 0 1.564312 0.688048 -0.271508 12 1 0 2.089859 1.228889 0.510352 13 1 0 1.434220 1.231614 -1.200526 14 6 0 1.559853 -0.698015 -0.271675 15 1 0 1.426277 -1.240508 -1.200825 16 1 0 2.081913 -1.242410 0.510055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089076 0.000000 3 C 1.407208 2.145057 0.000000 4 H 2.145057 2.426920 1.089076 0.000000 5 C 2.440864 3.394114 1.383071 2.131661 0.000000 6 H 2.760976 3.832924 2.148644 3.083262 1.083989 7 H 3.418457 4.269957 2.144828 2.452046 1.087298 8 C 1.383072 2.131661 2.440866 3.394115 2.874438 9 H 2.148646 3.083263 2.760980 3.832928 2.704794 10 H 2.144827 2.452043 3.418457 4.269956 3.956712 11 C 3.218567 4.030285 2.899764 3.588761 2.272145 12 H 4.006096 4.929043 3.545570 4.277573 2.531935 13 H 3.512673 4.145806 2.976578 3.344837 2.540064 14 C 2.899781 3.588786 3.218566 4.030280 3.024372 15 H 2.976607 3.344879 3.512685 4.145817 3.682115 16 H 3.545596 4.277609 4.006097 4.929042 3.676187 6 7 8 9 10 6 H 0.000000 7 H 1.826118 0.000000 8 C 2.704793 3.956711 0.000000 9 H 2.136374 3.753900 1.083989 0.000000 10 H 3.753899 5.035192 1.087298 1.826118 0.000000 11 C 2.424681 2.753307 3.024385 2.973261 3.815761 12 H 2.379901 2.789256 3.676205 3.308121 4.497088 13 H 3.072450 2.738845 3.682116 3.836843 4.466440 14 C 2.973251 3.815736 2.272166 2.424685 2.753345 15 H 3.836841 4.466429 2.540084 3.072452 2.738879 16 H 3.308104 4.497054 2.531969 2.379913 2.789316 11 12 13 14 15 11 C 0.000000 12 H 1.086284 0.000000 13 H 1.084186 1.832204 0.000000 14 C 1.386070 2.146027 2.145230 0.000000 15 H 2.145230 3.076750 2.472135 1.084186 0.000000 16 H 2.146025 2.471312 3.076749 1.086285 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 -1.322595 -0.703577 -0.290011 2 1 0 -1.870124 -1.213418 -1.081441 3 6 0 -1.322559 0.703632 -0.290010 4 1 0 -1.870059 1.213502 -1.081441 5 6 0 -0.446978 1.437223 0.489790 6 1 0 -0.126483 1.068180 1.457325 7 1 0 -0.394177 2.517598 0.379256 8 6 0 -0.447046 -1.437216 0.489782 9 1 0 -0.126528 -1.068195 1.457317 10 1 0 -0.394306 -2.517594 0.379244 11 6 0 1.576508 0.693008 -0.227354 12 1 0 2.075631 1.235626 0.570428 13 1 0 1.473777 1.236039 -1.160105 14 6 0 1.576489 -0.693063 -0.227350 15 1 0 1.473753 -1.236096 -1.160099 16 1 0 2.075602 -1.235686 0.570435 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3400383 3.4584445 2.2556434 ********************************************************************** 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 -0.02074 0.02231 -0.00074 -0.00027 0.70160 2 2S -0.00075 0.00072 -0.00011 -0.00006 0.03471 3 2PX 0.00009 -0.00015 -0.00010 -0.00006 0.00018 4 2PY -0.00017 0.00011 0.00000 0.00001 -0.00020 5 2PZ 0.00015 -0.00020 0.00003 -0.00001 -0.00003 6 3S -0.00519 0.00299 0.00008 -0.00085 -0.00757 7 3PX -0.00219 0.00100 -0.00010 -0.00054 -0.00072 8 3PY 0.00065 -0.00068 -0.00009 -0.00013 0.00085 9 3PZ -0.00201 0.00088 -0.00019 -0.00043 -0.00032 10 4XX 0.00030 -0.00035 -0.00007 -0.00004 -0.00675 11 4YY 0.00042 -0.00033 -0.00005 -0.00006 -0.00677 12 4ZZ 0.00033 -0.00037 -0.00009 -0.00004 -0.00670 13 4XY -0.00006 0.00009 -0.00001 0.00001 -0.00004 14 4XZ 0.00008 -0.00004 -0.00002 0.00000 0.00011 15 4YZ -0.00009 0.00008 -0.00005 -0.00005 -0.00001 16 2 H 1S 0.00002 -0.00009 0.00002 -0.00001 -0.00028 17 2S -0.00038 0.00024 -0.00022 -0.00024 0.00143 18 3 C 1S 0.02135 0.02172 -0.00074 0.00027 0.70148 19 2S 0.00077 0.00070 -0.00011 0.00006 0.03470 20 2PX -0.00009 -0.00015 -0.00010 0.00006 0.00018 21 2PY -0.00017 -0.00010 0.00000 0.00001 0.00020 22 2PZ -0.00016 -0.00019 0.00003 0.00001 -0.00003 23 3S 0.00527 0.00284 0.00008 0.00085 -0.00757 24 3PX 0.00221 0.00094 -0.00010 0.00054 -0.00072 25 3PY 0.00067 0.00066 0.00009 -0.00013 -0.00085 26 3PZ 0.00203 0.00082 -0.00019 0.00043 -0.00032 27 4XX -0.00031 -0.00034 -0.00007 0.00004 -0.00675 28 4YY 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0.00005 -0.00011 108 2S 0.00023 -0.00018 0.00187 0.00182 -0.00006 109 16 H 1S 0.00019 -0.00009 -0.00018 0.00006 0.00003 110 2S 0.00035 -0.00036 0.00190 0.00190 0.00031 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 -0.70179 -0.12635 0.04943 0.08113 0.07625 2 2S -0.03539 0.24451 -0.09687 -0.16248 -0.15310 3 2PX -0.00022 0.03907 0.00093 -0.04915 0.07905 4 2PY -0.00028 0.03924 -0.02176 0.10312 -0.12679 5 2PZ -0.00005 0.02591 -0.00237 -0.03779 0.09444 6 3S 0.01589 0.15799 -0.06829 -0.10102 -0.13319 7 3PX 0.00203 -0.00113 0.00250 0.00570 0.02308 8 3PY 0.00263 0.00252 -0.00330 0.03162 -0.02602 9 3PZ 0.00151 -0.00467 0.00173 0.01159 0.02996 10 4XX 0.00648 -0.00667 0.00413 0.00067 0.00742 11 4YY 0.00607 0.00486 -0.00226 0.00731 -0.00452 12 4ZZ 0.00641 -0.00540 0.00213 -0.00042 0.00469 13 4XY 0.00015 -0.00065 0.00004 0.00480 -0.00405 14 4XZ -0.00015 0.00805 -0.00276 -0.00813 -0.00050 15 4YZ 0.00007 0.00033 -0.00056 0.00288 -0.00453 16 2 H 1S 0.00023 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0.00002 -0.00001 109 16 H 1S -0.00029 -0.00077 0.00124 0.00090 0.00182 110 2S 0.00051 -0.00108 0.00099 0.00017 0.00031 106 107 108 109 110 106 4YZ 0.00153 107 15 H 1S 0.00326 0.21341 108 2S 0.00069 0.10436 0.13119 109 16 H 1S 0.00240 -0.00052 -0.00814 0.21374 110 2S 0.00057 -0.00845 -0.02525 0.10797 0.14098 Gross orbital populations: 1 1 1 C 1S 1.99185 2 2S 0.70935 3 2PX 0.64241 4 2PY 0.75039 5 2PZ 0.67937 6 3S 0.49130 7 3PX 0.32132 8 3PY 0.19553 9 3PZ 0.29024 10 4XX -0.01238 11 4YY 0.00187 12 4ZZ -0.00540 13 4XY 0.00867 14 4XZ 0.00528 15 4YZ 0.00989 16 2 H 1S 0.53357 17 2S 0.34595 18 3 C 1S 1.99185 19 2S 0.70935 20 2PX 0.64241 21 2PY 0.75039 22 2PZ 0.67937 23 3S 0.49130 24 3PX 0.32132 25 3PY 0.19554 26 3PZ 0.29023 27 4XX -0.01238 28 4YY 0.00187 29 4ZZ -0.00540 30 4XY 0.00867 31 4XZ 0.00528 32 4YZ 0.00989 33 4 H 1S 0.53357 34 2S 0.34595 35 5 C 1S 1.99218 36 2S 0.70172 37 2PX 0.60046 38 2PY 0.73022 39 2PZ 0.69996 40 3S 0.62304 41 3PX 0.37682 42 3PY 0.28780 43 3PZ 0.31366 44 4XX -0.01613 45 4YY 0.01096 46 4ZZ 0.00287 47 4XY 0.00384 48 4XZ 0.00452 49 4YZ 0.00496 50 6 H 1S 0.53077 51 2S 0.31341 52 7 H 1S 0.53023 53 2S 0.32949 54 8 C 1S 1.99218 55 2S 0.70172 56 2PX 0.60046 57 2PY 0.73022 58 2PZ 0.69996 59 3S 0.62304 60 3PX 0.37682 61 3PY 0.28780 62 3PZ 0.31367 63 4XX -0.01613 64 4YY 0.01096 65 4ZZ 0.00287 66 4XY 0.00384 67 4XZ 0.00452 68 4YZ 0.00496 69 9 H 1S 0.53077 70 2S 0.31341 71 10 H 1S 0.53023 72 2S 0.32949 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 0.52921 89 2S 0.32549 90 13 H 1S 0.52903 91 2S 0.31873 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 0.52903 108 2S 0.31873 109 16 H 1S 0.52921 110 2S 0.32549 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.789080 0.369500 0.546476 -0.045290 -0.043039 -0.013396 2 H 0.369500 0.617450 -0.045290 -0.008003 0.006653 -0.000012 3 C 0.546476 -0.045290 4.789080 0.369500 0.564508 -0.029618 4 H -0.045290 -0.008003 0.369500 0.617449 -0.059617 0.005452 5 C -0.043039 0.006653 0.564508 -0.059617 5.097542 0.370661 6 H -0.013396 -0.000012 -0.029618 0.005452 0.370661 0.564548 7 H 0.005466 -0.000159 -0.026899 -0.007310 0.362287 -0.043161 8 C 0.564508 -0.059617 -0.043039 0.006653 -0.030612 0.005838 9 H -0.029618 0.005452 -0.013396 -0.000012 0.005838 0.005138 10 H -0.026899 -0.007310 0.005466 -0.000159 0.000390 -0.000092 11 C -0.022234 -0.000100 -0.013624 0.000600 0.090641 -0.013431 12 H 0.000524 0.000006 0.000309 -0.000044 -0.008625 -0.002766 13 H 0.000448 -0.000006 -0.002515 0.000400 -0.007011 0.000918 14 C -0.013623 0.000600 -0.022235 -0.000100 -0.014198 -0.006334 15 H -0.002515 0.000400 0.000448 -0.000006 0.000601 -0.000001 16 H 0.000309 -0.000044 0.000524 0.000006 0.000868 0.000433 7 8 9 10 11 12 1 C 0.005466 0.564508 -0.029618 -0.026899 -0.022234 0.000524 2 H -0.000159 -0.059617 0.005452 -0.007310 -0.000100 0.000006 3 C -0.026899 -0.043039 -0.013396 0.005466 -0.013624 0.000309 4 H -0.007310 0.006653 -0.000012 -0.000159 0.000600 -0.000044 5 C 0.362287 -0.030612 0.005838 0.000390 0.090641 -0.008625 6 H -0.043161 0.005838 0.005138 -0.000092 -0.013431 -0.002766 7 H 0.573309 0.000390 -0.000092 -0.000007 -0.004596 0.000387 8 C 0.000390 5.097539 0.370661 0.362287 -0.014197 0.000868 9 H -0.000092 0.370661 0.564548 -0.043161 -0.006334 0.000433 10 H -0.000007 0.362287 -0.043161 0.573309 0.000937 -0.000025 11 C -0.004596 -0.014197 -0.006334 0.000937 5.023116 0.376815 12 H 0.000387 0.000868 0.000433 -0.000025 0.376815 0.570651 13 H -0.000780 0.000601 -0.000001 -0.000023 0.382184 -0.042359 14 C 0.000937 0.090641 -0.013430 -0.004595 0.570246 -0.038184 15 H -0.000023 -0.007010 0.000917 -0.000779 -0.034304 0.004827 16 H -0.000025 -0.008624 -0.002766 0.000387 -0.038185 -0.008125 13 14 15 16 1 C 0.000448 -0.013623 -0.002515 0.000309 2 H -0.000006 0.000600 0.000400 -0.000044 3 C -0.002515 -0.022235 0.000448 0.000524 4 H 0.000400 -0.000100 -0.000006 0.000006 5 C -0.007011 -0.014198 0.000601 0.000868 6 H 0.000918 -0.006334 -0.000001 0.000433 7 H -0.000780 0.000937 -0.000023 -0.000025 8 C 0.000601 0.090641 -0.007010 -0.008624 9 H -0.000001 -0.013430 0.000917 -0.002766 10 H -0.000023 -0.004595 -0.000779 0.000387 11 C 0.382184 0.570246 -0.034304 -0.038185 12 H -0.042359 -0.038184 0.004827 -0.008125 13 H 0.553319 -0.034304 -0.007933 0.004828 14 C -0.034304 5.023115 0.382184 0.376815 15 H -0.007933 0.382184 0.553318 -0.042359 16 H 0.004828 0.376815 -0.042359 0.570651 Mulliken charges: 1 1 C -0.079697 2 H 0.120480 3 C -0.079696 4 H 0.120480 5 C -0.336887 6 H 0.155821 7 H 0.140275 8 C -0.336886 9 H 0.155820 10 H 0.140275 11 C -0.297535 12 H 0.145308 13 H 0.152235 14 C -0.297535 15 H 0.152234 16 H 0.145307 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.040783 3 C 0.040784 5 C -0.040791 8 C -0.040791 11 C 0.000008 14 C 0.000007 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= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9845 YY= 2.0281 ZZ= 0.9565 XY= 0.0001 XZ= 2.5886 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6318 YYY= 0.0000 ZZZ= 0.1695 XYY= 1.1116 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= -429.1263 YYYY= -313.5801 ZZZZ= -102.6196 XXXY= 0.0004 XXXZ= 16.8038 YYYX= 0.0007 YYYZ= -0.0002 ZZZX= 2.7291 ZZZY= -0.0001 XXYY= -122.2788 XXZZ= -82.8068 YYZZ= -71.9662 XXYZ= -0.0001 YYXZ= 4.1389 ZZXY= 0.0000 N-N= 2.239832201407D+02 E-N=-9.900907547955D+02 KE= 2.321593958560D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.185307 15.884895 2 O -10.185294 15.882252 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 -0.739312 1.504168 9 O -0.710801 1.510877 10 O -0.617144 1.380732 11 O -0.575811 1.289970 12 O -0.514845 1.306495 13 O -0.484993 0.939420 14 O -0.458414 0.945739 15 O -0.421554 1.228832 16 O -0.401228 1.247941 17 O -0.399904 1.130149 18 O -0.361254 1.135903 19 O -0.350040 1.226349 20 O -0.337462 1.174032 21 O -0.335089 0.968366 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 0.879597 30 V 0.146745 1.063226 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 1.091915 36 V 0.250016 1.128417 37 V 0.293467 1.369465 38 V 0.324236 1.238537 39 V 0.364901 1.499045 40 V 0.431819 1.411322 41 V 0.466038 1.532489 42 V 0.505008 1.574750 43 V 0.523900 1.618743 44 V 0.555611 1.879862 45 V 0.577123 1.939556 46 V 0.584256 1.751120 47 V 0.615809 1.783522 48 V 0.627046 2.388069 49 V 0.643079 2.068221 50 V 0.657927 2.211942 51 V 0.672459 1.947965 52 V 0.675424 2.385038 53 V 0.730264 2.462841 54 V 0.745279 2.539880 55 V 0.821012 2.570332 56 V 0.854567 2.813897 57 V 0.864381 2.532458 58 V 0.864605 2.888850 59 V 0.867206 2.865642 60 V 0.884810 2.849890 61 V 0.893858 2.572627 62 V 0.938568 2.742363 63 V 0.954065 2.625988 64 V 0.961269 2.620716 65 V 0.989676 2.655349 66 V 1.007515 2.267281 67 V 1.059711 2.315865 68 V 1.070440 2.305356 69 V 1.111728 2.483519 70 V 1.160853 2.262657 71 V 1.232201 2.332392 72 V 1.288517 2.253039 73 V 1.386703 2.461812 74 V 1.397955 2.553845 75 V 1.495522 2.678766 76 V 1.529707 2.643649 77 V 1.609278 2.800346 78 V 1.612276 2.739859 79 V 1.739608 2.933866 80 V 1.765006 2.937618 81 V 1.829716 3.011941 82 V 1.921684 3.075445 83 V 1.932273 3.255101 84 V 1.961078 3.111340 85 V 1.975766 3.274094 86 V 1.992857 3.313086 87 V 2.035614 3.415016 88 V 2.053451 3.288611 89 V 2.090326 3.447419 90 V 2.130531 3.536844 91 V 2.195238 3.547522 92 V 2.197775 3.484849 93 V 2.252004 3.599257 94 V 2.277814 3.511745 95 V 2.278320 3.519844 96 V 2.431923 3.691526 97 V 2.528527 4.114955 98 V 2.576604 4.024253 99 V 2.604569 4.395006 100 V 2.609234 3.964821 101 V 2.671198 4.158392 102 V 2.700699 4.543461 103 V 2.870209 4.727181 104 V 3.050020 4.809412 105 V 4.120154 10.153626 106 V 4.228970 10.370549 107 V 4.279249 10.129170 108 V 4.287425 10.294642 109 V 4.432526 10.396475 110 V 4.536930 10.242775 Total kinetic energy from orbitals= 2.321593958560D+02 1|1| IMPERIAL COLLEGE-CHWS-146|FTS|RB3LYP|6-31G(d)|C6H10|CH3114|06-Mar -2017|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivi ty integral=grid=ultrafine pop=full gfprint||reaction-optfreq-b3lyp-ts ||0,1|C,-1.3397927043,-0.699243846,-0.2437017424|H,-1.9134187938,-1.20 71543215,-1.0176962391|C,-1.3352486531,0.7079572711,-0.243528093|H,-1. 9055791052,1.2197533849,-1.0173984936|C,-0.4333786897,1.43856996,0.508 6170237|H,-0.0839871681,1.0682878513,1.4656171697|H,-0.3805970637,2.51 87958855,0.3966197226|C,-0.4426553475,-1.4358531262,0.5082562202|H,-0. 0908756828,-1.0680753255,1.4653474343|H,-0.396857174,-2.5163699414,0.3 959907064|C,1.5643115544,0.6880482115,-0.2715084662|H,2.089858743,1.22 88889397,0.5103517984|H,1.4342203816,1.2316136204,-1.2005255666|C,1.55 98530152,-0.6980150675,-0.2716753835|H,1.4262766292,-1.2405082766,-1.2 008248017|H,2.0819130588,-1.2424102196,0.5100547109||Version=EM64W-G09 RevD.01|State=1-A|HF=-234.5438856|RMSD=3.027e-009|RMSF=4.484e-006|Dipo le=0.1551447,-0.0004901,-0.0022543|Quadrupole=-2.0957753,1.5077784,0.5 879969,0.0113898,2.0123381,-0.0063757|PG=C01 [X(C6H10)]||@ "THE TIME HAS COME", THE WALRUS SAID, "TO TALK OF MANY THINGS, OF SHOES AND SHIPS AND SEALING WAX, OF CABBAGES AND KINGS, AND WHY THE SEA IS BOILING HOT, AND WHETHER PIGS HAVE WINGS." Job cpu time: 0 days 0 hours 5 minutes 4.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 06 15:11:30 2017. 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=4,11=1,29=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=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ch3114\Labs yr 3\Transition States\Exercise 1\3\reaction\reaction-optfreq-b3lyp-ts.chk" ------------------------- reaction-optfreq-b3lyp-ts ------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.3397927043,-0.699243846,-0.2437017424 H,0,-1.9134187938,-1.2071543215,-1.0176962391 C,0,-1.3352486531,0.7079572711,-0.243528093 H,0,-1.9055791052,1.2197533849,-1.0173984936 C,0,-0.4333786897,1.43856996,0.5086170237 H,0,-0.0839871681,1.0682878513,1.4656171697 H,0,-0.3805970637,2.5187958855,0.3966197226 C,0,-0.4426553475,-1.4358531262,0.5082562202 H,0,-0.0908756828,-1.0680753255,1.4653474343 H,0,-0.396857174,-2.5163699414,0.3959907064 C,0,1.5643115544,0.6880482115,-0.2715084662 H,0,2.089858743,1.2288889397,0.5103517984 H,0,1.4342203816,1.2316136204,-1.2005255666 C,0,1.5598530152,-0.6980150675,-0.2716753835 H,0,1.4262766292,-1.2405082766,-1.2008248017 H,0,2.0819130588,-1.2424102196,0.5100547109 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0891 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4072 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.3831 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0891 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.3831 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.084 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.0873 calculate D2E/DX2 analytically ! ! R8 R(5,11) 2.2721 calculate D2E/DX2 analytically ! ! R9 R(8,9) 1.084 calculate D2E/DX2 analytically ! ! R10 R(8,10) 1.0873 calculate D2E/DX2 analytically ! ! R11 R(8,14) 2.2722 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.0863 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.0842 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.3861 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0842 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0863 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.9145 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 118.6633 calculate D2E/DX2 analytically ! ! A3 A(3,1,8) 122.0341 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 117.9146 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 122.0341 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 118.6634 calculate D2E/DX2 analytically ! ! A7 A(3,5,6) 120.6534 calculate D2E/DX2 analytically ! ! A8 A(3,5,7) 120.0301 calculate D2E/DX2 analytically ! ! A9 A(3,5,11) 102.2457 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 114.498 calculate D2E/DX2 analytically ! ! A11 A(6,5,11) 84.6581 calculate D2E/DX2 analytically ! ! A12 A(7,5,11) 104.4846 calculate D2E/DX2 analytically ! ! A13 A(1,8,9) 120.6535 calculate D2E/DX2 analytically ! ! A14 A(1,8,10) 120.03 calculate D2E/DX2 analytically ! ! A15 A(1,8,14) 102.2457 calculate D2E/DX2 analytically ! ! A16 A(9,8,10) 114.498 calculate D2E/DX2 analytically ! ! A17 A(9,8,14) 84.6573 calculate D2E/DX2 analytically ! ! A18 A(10,8,14) 104.4858 calculate D2E/DX2 analytically ! ! A19 A(5,11,12) 90.7897 calculate D2E/DX2 analytically ! ! A20 A(5,11,13) 91.3238 calculate D2E/DX2 analytically ! ! A21 A(5,11,14) 109.1187 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 115.162 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 119.9684 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 120.0573 calculate D2E/DX2 analytically ! ! A25 A(8,14,11) 109.1184 calculate D2E/DX2 analytically ! ! A26 A(8,14,15) 91.3238 calculate D2E/DX2 analytically ! ! A27 A(8,14,16) 90.7906 calculate D2E/DX2 analytically ! ! A28 A(11,14,15) 120.0573 calculate D2E/DX2 analytically ! ! A29 A(11,14,16) 119.9681 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 115.162 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -0.0002 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -166.3648 calculate D2E/DX2 analytically ! ! D3 D(8,1,3,4) 166.3642 calculate D2E/DX2 analytically ! ! D4 D(8,1,3,5) -0.0004 calculate D2E/DX2 analytically ! ! D5 D(2,1,8,9) -160.6256 calculate D2E/DX2 analytically ! ! D6 D(2,1,8,10) -6.5546 calculate D2E/DX2 analytically ! ! D7 D(2,1,8,14) 108.3502 calculate D2E/DX2 analytically ! ! D8 D(3,1,8,9) 33.1081 calculate D2E/DX2 analytically ! ! D9 D(3,1,8,10) -172.8209 calculate D2E/DX2 analytically ! ! D10 D(3,1,8,14) -57.9162 calculate D2E/DX2 analytically ! ! D11 D(1,3,5,6) -33.1078 calculate D2E/DX2 analytically ! ! D12 D(1,3,5,7) 172.8208 calculate D2E/DX2 analytically ! ! D13 D(1,3,5,11) 57.9174 calculate D2E/DX2 analytically ! ! D14 D(4,3,5,6) 160.6257 calculate D2E/DX2 analytically ! ! D15 D(4,3,5,7) 6.5543 calculate D2E/DX2 analytically ! ! D16 D(4,3,5,11) -108.3491 calculate D2E/DX2 analytically ! ! D17 D(3,5,11,12) -171.725 calculate D2E/DX2 analytically ! ! D18 D(3,5,11,13) 73.083 calculate D2E/DX2 analytically ! ! D19 D(3,5,11,14) -49.4821 calculate D2E/DX2 analytically ! ! D20 D(6,5,11,12) -51.4802 calculate D2E/DX2 analytically ! ! D21 D(6,5,11,13) -166.6721 calculate D2E/DX2 analytically ! ! D22 D(6,5,11,14) 70.7628 calculate D2E/DX2 analytically ! ! D23 D(7,5,11,12) 62.4728 calculate D2E/DX2 analytically ! ! D24 D(7,5,11,13) -52.7191 calculate D2E/DX2 analytically ! ! D25 D(7,5,11,14) -175.2842 calculate D2E/DX2 analytically ! ! D26 D(1,8,14,11) 49.4806 calculate D2E/DX2 analytically ! ! D27 D(1,8,14,15) -73.0844 calculate D2E/DX2 analytically ! ! D28 D(1,8,14,16) 171.7237 calculate D2E/DX2 analytically ! ! D29 D(9,8,14,11) -70.7641 calculate D2E/DX2 analytically ! ! D30 D(9,8,14,15) 166.6708 calculate D2E/DX2 analytically ! ! D31 D(9,8,14,16) 51.4789 calculate D2E/DX2 analytically ! ! D32 D(10,8,14,11) 175.2831 calculate D2E/DX2 analytically ! ! D33 D(10,8,14,15) 52.7181 calculate D2E/DX2 analytically ! ! D34 D(10,8,14,16) -62.4739 calculate D2E/DX2 analytically ! ! D35 D(5,11,14,8) 0.0007 calculate D2E/DX2 analytically ! ! D36 D(5,11,14,15) 103.2298 calculate D2E/DX2 analytically ! ! D37 D(5,11,14,16) -102.5166 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,8) 102.5171 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,15) -154.2538 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,16) -0.0002 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,8) -103.2286 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,15) 0.0005 calculate D2E/DX2 analytically ! ! D43 D(13,11,14,16) 154.2541 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 -1.339793 -0.699244 -0.243702 2 1 0 -1.913419 -1.207154 -1.017696 3 6 0 -1.335249 0.707957 -0.243528 4 1 0 -1.905579 1.219753 -1.017398 5 6 0 -0.433379 1.438570 0.508617 6 1 0 -0.083987 1.068288 1.465617 7 1 0 -0.380597 2.518796 0.396620 8 6 0 -0.442655 -1.435853 0.508256 9 1 0 -0.090876 -1.068075 1.465347 10 1 0 -0.396857 -2.516370 0.395991 11 6 0 1.564312 0.688048 -0.271508 12 1 0 2.089859 1.228889 0.510352 13 1 0 1.434220 1.231614 -1.200526 14 6 0 1.559853 -0.698015 -0.271675 15 1 0 1.426277 -1.240508 -1.200825 16 1 0 2.081913 -1.242410 0.510055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089076 0.000000 3 C 1.407208 2.145057 0.000000 4 H 2.145057 2.426920 1.089076 0.000000 5 C 2.440864 3.394114 1.383071 2.131661 0.000000 6 H 2.760976 3.832924 2.148644 3.083262 1.083989 7 H 3.418457 4.269957 2.144828 2.452046 1.087298 8 C 1.383072 2.131661 2.440866 3.394115 2.874438 9 H 2.148646 3.083263 2.760980 3.832928 2.704794 10 H 2.144827 2.452043 3.418457 4.269956 3.956712 11 C 3.218567 4.030285 2.899764 3.588761 2.272145 12 H 4.006096 4.929043 3.545570 4.277573 2.531935 13 H 3.512673 4.145806 2.976578 3.344837 2.540064 14 C 2.899781 3.588786 3.218566 4.030280 3.024372 15 H 2.976607 3.344879 3.512685 4.145817 3.682115 16 H 3.545596 4.277609 4.006097 4.929042 3.676187 6 7 8 9 10 6 H 0.000000 7 H 1.826118 0.000000 8 C 2.704793 3.956711 0.000000 9 H 2.136374 3.753900 1.083989 0.000000 10 H 3.753899 5.035192 1.087298 1.826118 0.000000 11 C 2.424681 2.753307 3.024385 2.973261 3.815761 12 H 2.379901 2.789256 3.676205 3.308121 4.497088 13 H 3.072450 2.738845 3.682116 3.836843 4.466440 14 C 2.973251 3.815736 2.272166 2.424685 2.753345 15 H 3.836841 4.466429 2.540084 3.072452 2.738879 16 H 3.308104 4.497054 2.531969 2.379913 2.789316 11 12 13 14 15 11 C 0.000000 12 H 1.086284 0.000000 13 H 1.084186 1.832204 0.000000 14 C 1.386070 2.146027 2.145230 0.000000 15 H 2.145230 3.076750 2.472135 1.084186 0.000000 16 H 2.146025 2.471312 3.076749 1.086285 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 -1.322595 -0.703577 -0.290011 2 1 0 -1.870124 -1.213418 -1.081441 3 6 0 -1.322559 0.703632 -0.290010 4 1 0 -1.870059 1.213502 -1.081441 5 6 0 -0.446978 1.437223 0.489790 6 1 0 -0.126483 1.068180 1.457325 7 1 0 -0.394177 2.517598 0.379256 8 6 0 -0.447046 -1.437216 0.489782 9 1 0 -0.126528 -1.068195 1.457317 10 1 0 -0.394306 -2.517594 0.379244 11 6 0 1.576508 0.693008 -0.227354 12 1 0 2.075631 1.235626 0.570428 13 1 0 1.473777 1.236039 -1.160105 14 6 0 1.576489 -0.693063 -0.227350 15 1 0 1.473753 -1.236096 -1.160099 16 1 0 2.075602 -1.235686 0.570435 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3400383 3.4584445 2.2556434 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -2.499342859681 -1.329567585505 -0.548041153453 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -2.499342859681 -1.329567585505 -0.548041153453 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -2.499342859681 -1.329567585505 -0.548041153453 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -2.499342859681 -1.329567585505 -0.548041153453 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 -3.534022821766 -2.293027506255 -2.043627148968 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 -3.534022821766 -2.293027506255 -2.043627148968 0.1612777588D+00 0.1000000000D+01 Atom C3 Shell 7 S 6 bf 18 - 18 -2.499274729364 1.329671023365 -0.548039186793 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 8 SP 3 bf 19 - 22 -2.499274729364 1.329671023365 -0.548039186793 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 9 SP 1 bf 23 - 26 -2.499274729364 1.329671023365 -0.548039186793 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 10 D 1 bf 27 - 32 -2.499274729364 1.329671023365 -0.548039186793 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 11 S 3 bf 33 - 33 -3.533899815841 2.293187369761 -2.043626867457 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 12 S 1 bf 34 - 34 -3.533899815841 2.293187369761 -2.043626867457 0.1612777588D+00 0.1000000000D+01 Atom C5 Shell 13 S 6 bf 35 - 35 -0.844665405426 2.715956974567 0.925569102848 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 14 SP 3 bf 36 - 39 -0.844665405426 2.715956974567 0.925569102848 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 15 SP 1 bf 40 - 43 -0.844665405426 2.715956974567 0.925569102848 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 16 D 1 bf 44 - 49 -0.844665405426 2.715956974567 0.925569102848 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 -0.239019068091 2.018567189498 2.753944738200 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 -0.239019068091 2.018567189498 2.753944738200 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 -0.744885650453 4.757571040981 0.716689182832 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 20 S 1 bf 53 - 53 -0.744885650453 4.757571040981 0.716689182832 0.1612777588D+00 0.1000000000D+01 Atom C8 Shell 21 S 6 bf 54 - 54 -0.844794276118 -2.715943777413 0.925553877900 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 -0.844794276118 -2.715943777413 0.925553877900 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 -0.844794276118 -2.715943777413 0.925553877900 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C8 Shell 24 D 1 bf 63 - 68 -0.844794276118 -2.715943777413 0.925553877900 0.8000000000D+00 0.1000000000D+01 Atom H9 Shell 25 S 3 bf 69 - 69 -0.239103056533 -2.018595152989 2.753930814115 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 -0.239103056533 -2.018595152989 2.753930814115 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 27 S 3 bf 71 - 71 -0.745130580110 -4.757563090245 0.716667600623 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 -0.745130580110 -4.757563090245 0.716667600623 0.1612777588D+00 0.1000000000D+01 Atom C11 Shell 29 S 6 bf 73 - 73 2.979168135209 1.309595160540 -0.429637000689 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 2.979168135209 1.309595160540 -0.429637000689 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 2.979168135209 1.309595160540 -0.429637000689 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 32 D 1 bf 82 - 87 2.979168135209 1.309595160540 -0.429637000689 0.8000000000D+00 0.1000000000D+01 Atom H12 Shell 33 S 3 bf 88 - 88 3.922373428339 2.334994699223 1.077952511765 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 3.922373428339 2.334994699223 1.077952511765 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 35 S 3 bf 90 - 90 2.785034943515 2.335775356598 -2.192279855560 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 2.785034943515 2.335775356598 -2.192279855560 0.1612777588D+00 0.1000000000D+01 Atom C14 Shell 37 S 6 bf 92 - 92 2.979133375590 -1.309698409285 -0.429630129950 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 2.979133375590 -1.309698409285 -0.429630129950 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 2.979133375590 -1.309698409285 -0.429630129950 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 40 D 1 bf 101 - 106 2.979133375590 -1.309698409285 -0.429630129950 0.8000000000D+00 0.1000000000D+01 Atom H15 Shell 41 S 3 bf 107 - 107 2.784988721304 -2.335882148267 -2.192269998485 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 2.784988721304 -2.335882148267 -2.192269998485 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 43 S 3 bf 109 - 109 3.922318458377 -2.335108075923 1.077965963760 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 3.922318458377 -2.335108075923 1.077965963760 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 223.9832201407 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: "\\icnas4.cc.ic.ac.uk\ch3114\Labs yr 3\Transition States\Exercise 1\3\reaction\reaction-optfreq-b3lyp-ts.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) = -234.543885616 A.U. after 1 cycles NFock= 1 Conv=0.13D-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= 1.92D-14 2.13D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-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 -0.02080 0.02225 -0.00074 -0.00027 0.70161 2 2S -0.00075 0.00072 -0.00011 -0.00006 0.03471 3 2PX 0.00009 -0.00015 -0.00010 -0.00006 0.00018 4 2PY -0.00017 0.00011 0.00000 0.00001 -0.00020 5 2PZ 0.00015 -0.00020 0.00003 -0.00001 -0.00003 6 3S -0.00520 0.00297 0.00008 -0.00085 -0.00757 7 3PX -0.00219 0.00099 -0.00010 -0.00054 -0.00072 8 3PY 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0.00002 -0.00001 109 16 H 1S -0.00029 -0.00077 0.00124 0.00090 0.00182 110 2S 0.00051 -0.00108 0.00099 0.00017 0.00031 106 107 108 109 110 106 4YZ 0.00153 107 15 H 1S 0.00326 0.21341 108 2S 0.00069 0.10436 0.13119 109 16 H 1S 0.00240 -0.00052 -0.00814 0.21374 110 2S 0.00057 -0.00845 -0.02525 0.10797 0.14098 Gross orbital populations: 1 1 1 C 1S 1.99185 2 2S 0.70935 3 2PX 0.64241 4 2PY 0.75039 5 2PZ 0.67937 6 3S 0.49130 7 3PX 0.32132 8 3PY 0.19553 9 3PZ 0.29024 10 4XX -0.01238 11 4YY 0.00187 12 4ZZ -0.00540 13 4XY 0.00867 14 4XZ 0.00528 15 4YZ 0.00989 16 2 H 1S 0.53357 17 2S 0.34595 18 3 C 1S 1.99185 19 2S 0.70935 20 2PX 0.64241 21 2PY 0.75039 22 2PZ 0.67937 23 3S 0.49130 24 3PX 0.32132 25 3PY 0.19554 26 3PZ 0.29023 27 4XX -0.01238 28 4YY 0.00187 29 4ZZ -0.00540 30 4XY 0.00867 31 4XZ 0.00528 32 4YZ 0.00989 33 4 H 1S 0.53357 34 2S 0.34595 35 5 C 1S 1.99218 36 2S 0.70172 37 2PX 0.60046 38 2PY 0.73022 39 2PZ 0.69996 40 3S 0.62304 41 3PX 0.37682 42 3PY 0.28780 43 3PZ 0.31366 44 4XX -0.01613 45 4YY 0.01096 46 4ZZ 0.00287 47 4XY 0.00384 48 4XZ 0.00452 49 4YZ 0.00496 50 6 H 1S 0.53077 51 2S 0.31341 52 7 H 1S 0.53023 53 2S 0.32949 54 8 C 1S 1.99218 55 2S 0.70172 56 2PX 0.60046 57 2PY 0.73022 58 2PZ 0.69996 59 3S 0.62304 60 3PX 0.37682 61 3PY 0.28780 62 3PZ 0.31367 63 4XX -0.01613 64 4YY 0.01096 65 4ZZ 0.00287 66 4XY 0.00384 67 4XZ 0.00452 68 4YZ 0.00496 69 9 H 1S 0.53077 70 2S 0.31341 71 10 H 1S 0.53023 72 2S 0.32949 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 0.52921 89 2S 0.32549 90 13 H 1S 0.52903 91 2S 0.31873 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 0.52903 108 2S 0.31873 109 16 H 1S 0.52921 110 2S 0.32549 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.789080 0.369500 0.546476 -0.045290 -0.043039 -0.013396 2 H 0.369500 0.617450 -0.045290 -0.008003 0.006653 -0.000012 3 C 0.546476 -0.045290 4.789080 0.369500 0.564508 -0.029618 4 H -0.045290 -0.008003 0.369500 0.617450 -0.059617 0.005452 5 C -0.043039 0.006653 0.564508 -0.059617 5.097542 0.370661 6 H -0.013396 -0.000012 -0.029618 0.005452 0.370661 0.564548 7 H 0.005466 -0.000159 -0.026899 -0.007310 0.362287 -0.043161 8 C 0.564508 -0.059617 -0.043039 0.006653 -0.030612 0.005838 9 H -0.029618 0.005452 -0.013396 -0.000012 0.005838 0.005138 10 H -0.026899 -0.007310 0.005466 -0.000159 0.000390 -0.000092 11 C -0.022234 -0.000100 -0.013624 0.000600 0.090641 -0.013431 12 H 0.000524 0.000006 0.000309 -0.000044 -0.008625 -0.002766 13 H 0.000448 -0.000006 -0.002515 0.000400 -0.007011 0.000918 14 C -0.013623 0.000600 -0.022235 -0.000100 -0.014198 -0.006334 15 H -0.002515 0.000400 0.000448 -0.000006 0.000601 -0.000001 16 H 0.000309 -0.000044 0.000524 0.000006 0.000868 0.000433 7 8 9 10 11 12 1 C 0.005466 0.564508 -0.029618 -0.026899 -0.022234 0.000524 2 H -0.000159 -0.059617 0.005452 -0.007310 -0.000100 0.000006 3 C -0.026899 -0.043039 -0.013396 0.005466 -0.013624 0.000309 4 H -0.007310 0.006653 -0.000012 -0.000159 0.000600 -0.000044 5 C 0.362287 -0.030612 0.005838 0.000390 0.090641 -0.008625 6 H -0.043161 0.005838 0.005138 -0.000092 -0.013431 -0.002766 7 H 0.573309 0.000390 -0.000092 -0.000007 -0.004596 0.000387 8 C 0.000390 5.097539 0.370661 0.362287 -0.014197 0.000868 9 H -0.000092 0.370661 0.564548 -0.043161 -0.006334 0.000433 10 H -0.000007 0.362287 -0.043161 0.573309 0.000937 -0.000025 11 C -0.004596 -0.014197 -0.006334 0.000937 5.023116 0.376815 12 H 0.000387 0.000868 0.000433 -0.000025 0.376815 0.570651 13 H -0.000780 0.000601 -0.000001 -0.000023 0.382184 -0.042359 14 C 0.000937 0.090641 -0.013430 -0.004595 0.570246 -0.038184 15 H -0.000023 -0.007010 0.000917 -0.000779 -0.034304 0.004827 16 H -0.000025 -0.008624 -0.002766 0.000387 -0.038185 -0.008125 13 14 15 16 1 C 0.000448 -0.013623 -0.002515 0.000309 2 H -0.000006 0.000600 0.000400 -0.000044 3 C -0.002515 -0.022235 0.000448 0.000524 4 H 0.000400 -0.000100 -0.000006 0.000006 5 C -0.007011 -0.014198 0.000601 0.000868 6 H 0.000918 -0.006334 -0.000001 0.000433 7 H -0.000780 0.000937 -0.000023 -0.000025 8 C 0.000601 0.090641 -0.007010 -0.008624 9 H -0.000001 -0.013430 0.000917 -0.002766 10 H -0.000023 -0.004595 -0.000779 0.000387 11 C 0.382184 0.570246 -0.034304 -0.038185 12 H -0.042359 -0.038184 0.004827 -0.008125 13 H 0.553319 -0.034304 -0.007933 0.004828 14 C -0.034304 5.023115 0.382184 0.376815 15 H -0.007933 0.382184 0.553318 -0.042359 16 H 0.004828 0.376815 -0.042359 0.570651 Mulliken charges: 1 1 C -0.079697 2 H 0.120480 3 C -0.079696 4 H 0.120480 5 C -0.336887 6 H 0.155821 7 H 0.140275 8 C -0.336886 9 H 0.155821 10 H 0.140275 11 C -0.297535 12 H 0.145308 13 H 0.152235 14 C -0.297535 15 H 0.152234 16 H 0.145307 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.040783 3 C 0.040784 5 C -0.040791 8 C -0.040791 11 C 0.000008 14 C 0.000007 APT charges: 1 1 C -0.060648 2 H 0.005096 3 C -0.060653 4 H 0.005096 5 C 0.067094 6 H -0.004469 7 H 0.002112 8 C 0.067091 9 H -0.004468 10 H 0.002112 11 C -0.008312 12 H 0.004296 13 H -0.005164 14 C -0.008312 15 H -0.005163 16 H 0.004294 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.055553 3 C -0.055557 5 C 0.064738 8 C 0.064734 11 C -0.009180 14 C -0.009181 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= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9845 YY= 2.0281 ZZ= 0.9565 XY= 0.0001 XZ= 2.5886 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6318 YYY= 0.0000 ZZZ= 0.1695 XYY= 1.1116 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= -429.1263 YYYY= -313.5801 ZZZZ= -102.6196 XXXY= 0.0004 XXXZ= 16.8038 YYYX= 0.0007 YYYZ= -0.0002 ZZZX= 2.7291 ZZZY= -0.0001 XXYY= -122.2788 XXZZ= -82.8068 YYZZ= -71.9662 XXYZ= -0.0001 YYXZ= 4.1389 ZZXY= 0.0000 N-N= 2.239832201407D+02 E-N=-9.900907544221D+02 KE= 2.321593957750D+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 -0.739312 1.504168 9 O -0.710801 1.510877 10 O -0.617144 1.380732 11 O -0.575811 1.289970 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 1.135903 19 O -0.350040 1.226349 20 O -0.337462 1.174032 21 O -0.335089 0.968366 22 O -0.221104 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 0.879597 30 V 0.146745 1.063226 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 1.091915 36 V 0.250016 1.128417 37 V 0.293467 1.369465 38 V 0.324236 1.238537 39 V 0.364901 1.499045 40 V 0.431819 1.411322 41 V 0.466038 1.532489 42 V 0.505008 1.574750 43 V 0.523900 1.618743 44 V 0.555611 1.879862 45 V 0.577123 1.939556 46 V 0.584256 1.751120 47 V 0.615809 1.783522 48 V 0.627046 2.388069 49 V 0.643079 2.068221 50 V 0.657927 2.211942 51 V 0.672459 1.947965 52 V 0.675424 2.385038 53 V 0.730264 2.462841 54 V 0.745279 2.539880 55 V 0.821012 2.570332 56 V 0.854567 2.813897 57 V 0.864381 2.532458 58 V 0.864605 2.888850 59 V 0.867206 2.865642 60 V 0.884810 2.849891 61 V 0.893858 2.572627 62 V 0.938568 2.742364 63 V 0.954065 2.625988 64 V 0.961269 2.620716 65 V 0.989676 2.655349 66 V 1.007515 2.267281 67 V 1.059711 2.315865 68 V 1.070440 2.305356 69 V 1.111728 2.483519 70 V 1.160853 2.262657 71 V 1.232201 2.332392 72 V 1.288517 2.253039 73 V 1.386703 2.461812 74 V 1.397955 2.553845 75 V 1.495522 2.678766 76 V 1.529707 2.643649 77 V 1.609278 2.800346 78 V 1.612276 2.739859 79 V 1.739608 2.933866 80 V 1.765006 2.937618 81 V 1.829716 3.011941 82 V 1.921684 3.075445 83 V 1.932273 3.255101 84 V 1.961078 3.111340 85 V 1.975766 3.274094 86 V 1.992857 3.313086 87 V 2.035614 3.415016 88 V 2.053451 3.288611 89 V 2.090326 3.447419 90 V 2.130531 3.536844 91 V 2.195238 3.547522 92 V 2.197775 3.484849 93 V 2.252004 3.599257 94 V 2.277814 3.511745 95 V 2.278320 3.519844 96 V 2.431923 3.691526 97 V 2.528527 4.114955 98 V 2.576604 4.024253 99 V 2.604569 4.395006 100 V 2.609234 3.964821 101 V 2.671198 4.158392 102 V 2.700699 4.543461 103 V 2.870209 4.727181 104 V 3.050020 4.809412 105 V 4.120154 10.153626 106 V 4.228970 10.370549 107 V 4.279249 10.129170 108 V 4.287425 10.294641 109 V 4.432526 10.396475 110 V 4.536930 10.242775 Total kinetic energy from orbitals= 2.321593957750D+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 --- -526.6959 -9.8753 -2.0182 -0.0006 0.0006 0.0007 Low frequencies --- 8.0615 136.1621 201.4823 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.9334717 3.1379174 0.8390818 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 -- -526.6959 136.1613 201.4812 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 0.01 0.07 -0.02 -0.03 0.02 -0.04 -0.09 -0.05 0.06 2 1 -0.09 -0.01 0.09 -0.04 0.09 -0.08 -0.20 -0.04 0.13 3 6 0.01 -0.07 -0.02 0.03 0.02 0.04 0.09 -0.05 -0.06 4 1 -0.09 0.01 0.09 0.04 0.09 0.08 0.20 -0.04 -0.13 5 6 0.36 -0.12 -0.11 0.10 -0.07 0.05 0.21 -0.11 -0.11 6 1 -0.18 0.04 0.14 0.10 -0.13 0.02 -0.01 -0.05 -0.01 7 1 0.24 -0.10 -0.06 0.11 -0.06 0.13 0.30 -0.12 -0.16 8 6 0.36 0.12 -0.11 -0.10 -0.07 -0.05 -0.21 -0.11 0.11 9 1 -0.18 -0.04 0.14 -0.10 -0.13 -0.02 0.01 -0.05 0.01 10 1 0.24 0.10 -0.06 -0.11 -0.06 -0.13 -0.30 -0.12 0.16 11 6 -0.38 0.10 0.12 -0.09 0.05 -0.16 -0.06 0.16 0.13 12 1 0.09 -0.05 -0.06 -0.06 0.30 -0.34 -0.04 0.01 0.22 13 1 0.12 -0.04 -0.02 -0.20 -0.19 -0.29 0.09 0.29 0.19 14 6 -0.38 -0.10 0.12 0.09 0.05 0.16 0.06 0.16 -0.13 15 1 0.12 0.04 -0.02 0.20 -0.19 0.29 -0.09 0.29 -0.19 16 1 0.09 0.05 -0.06 0.06 0.30 0.34 0.04 0.01 -0.22 4 5 6 A A A Frequencies -- 283.8356 374.9145 405.1777 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 0.16 0.00 -0.09 0.10 0.00 0.05 -0.02 0.06 0.05 2 1 0.37 -0.03 -0.22 0.15 0.12 -0.06 -0.14 0.02 0.16 3 6 0.16 0.00 -0.09 0.10 0.00 0.05 0.02 0.06 -0.05 4 1 0.37 0.03 -0.22 0.15 -0.12 -0.06 0.14 0.02 -0.16 5 6 -0.05 -0.04 0.16 -0.02 0.22 -0.03 -0.04 0.04 0.03 6 1 -0.14 -0.14 0.15 0.00 0.47 0.06 -0.29 0.09 0.13 7 1 -0.04 -0.03 0.27 -0.06 0.20 -0.33 0.12 0.03 -0.07 8 6 -0.05 0.04 0.16 -0.02 -0.22 -0.03 0.04 0.04 -0.03 9 1 -0.14 0.14 0.15 0.00 -0.47 0.06 0.29 0.09 -0.13 10 1 -0.04 0.03 0.27 -0.06 -0.20 -0.33 -0.12 0.03 0.07 11 6 -0.10 0.00 -0.07 -0.08 0.00 0.01 -0.25 -0.10 0.07 12 1 0.01 0.00 -0.14 -0.04 -0.01 -0.01 -0.31 -0.04 0.06 13 1 -0.27 0.00 -0.05 -0.10 -0.01 0.01 -0.35 -0.09 0.09 14 6 -0.10 0.00 -0.07 -0.08 0.00 0.01 0.25 -0.10 -0.07 15 1 -0.27 0.00 -0.05 -0.10 0.01 0.01 0.35 -0.09 -0.09 16 1 0.01 0.00 -0.14 -0.04 0.01 -0.01 0.31 -0.04 -0.06 7 8 9 A A A Frequencies -- 490.9784 590.0437 626.7050 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 -0.14 0.00 0.14 0.10 0.11 0.11 0.02 0.00 0.01 2 1 -0.40 -0.04 0.34 0.21 0.02 0.10 0.04 0.01 0.00 3 6 0.14 0.00 -0.14 -0.10 0.11 -0.11 0.02 0.00 0.01 4 1 0.40 -0.04 -0.34 -0.21 0.02 -0.10 0.04 -0.01 0.00 5 6 -0.08 -0.02 0.09 -0.03 -0.07 -0.06 0.00 0.00 0.02 6 1 -0.31 -0.09 0.14 -0.07 -0.48 -0.21 0.02 -0.03 0.00 7 1 0.06 -0.03 0.09 0.13 -0.04 0.33 -0.02 0.01 0.06 8 6 0.08 -0.02 -0.09 0.03 -0.07 0.06 0.00 0.00 0.02 9 1 0.31 -0.09 -0.14 0.07 -0.48 0.21 0.02 0.03 0.00 10 1 -0.06 -0.03 -0.09 -0.13 -0.04 -0.33 -0.02 -0.01 0.06 11 6 0.09 0.03 -0.05 0.00 0.00 0.00 -0.03 0.00 -0.05 12 1 0.08 0.06 -0.07 -0.03 -0.01 0.02 -0.45 -0.06 0.25 13 1 0.03 0.00 -0.06 0.03 0.00 0.00 0.47 0.06 -0.07 14 6 -0.09 0.03 0.05 0.00 0.00 0.00 -0.03 0.00 -0.05 15 1 -0.03 0.00 0.06 -0.03 0.00 0.00 0.47 -0.06 -0.07 16 1 -0.08 0.06 0.07 0.03 -0.01 -0.02 -0.45 0.06 0.25 10 11 12 A A A Frequencies -- 695.9489 782.2974 814.9238 Red. masses -- 1.2105 1.5037 1.1189 Frc consts -- 0.3454 0.5422 0.4378 IR Inten -- 24.0285 0.4998 0.1771 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 0.04 0.12 0.03 -0.06 -0.02 0.03 -0.01 2 1 0.37 0.05 -0.29 -0.12 -0.02 0.14 -0.03 0.02 0.00 3 6 -0.07 0.00 0.04 -0.12 0.03 0.06 -0.02 -0.03 -0.01 4 1 0.37 -0.05 -0.29 0.12 -0.02 -0.14 -0.03 -0.02 0.00 5 6 0.00 -0.04 0.01 -0.01 -0.04 0.02 0.00 0.01 0.03 6 1 -0.19 0.11 0.14 -0.30 0.13 0.18 -0.31 0.15 0.19 7 1 0.32 -0.09 -0.28 0.43 -0.10 -0.31 -0.28 0.03 0.06 8 6 0.00 0.04 0.01 0.01 -0.04 -0.02 0.00 -0.01 0.03 9 1 -0.19 -0.11 0.14 0.30 0.13 -0.18 -0.31 -0.15 0.19 10 1 0.32 0.09 -0.28 -0.43 -0.10 0.31 -0.28 -0.03 0.06 11 6 0.02 0.00 -0.02 0.04 0.01 -0.01 0.02 0.04 -0.02 12 1 -0.02 0.01 0.00 0.10 0.01 -0.05 0.33 -0.13 -0.09 13 1 0.02 0.00 -0.01 0.02 -0.02 -0.03 0.34 0.05 -0.06 14 6 0.02 0.00 -0.02 -0.04 0.01 0.01 0.02 -0.04 -0.02 15 1 0.02 0.00 -0.01 -0.02 -0.01 0.03 0.34 -0.05 -0.06 16 1 -0.02 -0.01 0.00 -0.10 0.01 0.05 0.33 0.13 -0.09 13 14 15 A A A Frequencies -- 856.6080 911.2834 949.9902 Red. masses -- 1.0294 1.1525 1.3727 Frc consts -- 0.4450 0.5639 0.7299 IR Inten -- 0.2567 14.1657 17.3484 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.02 0.00 0.01 -0.06 -0.06 0.03 2 1 0.00 -0.01 0.00 0.03 0.03 -0.05 0.23 0.10 -0.27 3 6 0.00 0.01 0.00 0.02 0.00 -0.01 -0.06 0.06 0.03 4 1 0.00 0.01 0.00 -0.03 0.03 0.05 0.23 -0.10 -0.27 5 6 0.00 0.00 0.00 -0.03 0.00 0.01 0.03 0.09 -0.03 6 1 0.07 -0.02 -0.04 0.26 -0.05 -0.12 0.04 -0.28 -0.18 7 1 0.08 -0.01 -0.03 0.27 -0.04 -0.16 0.07 0.13 0.42 8 6 0.00 0.00 0.00 0.03 0.00 -0.01 0.03 -0.09 -0.03 9 1 0.07 0.02 -0.04 -0.26 -0.05 0.12 0.04 0.28 -0.18 10 1 0.08 0.01 -0.03 -0.27 -0.04 0.16 0.07 -0.13 0.42 11 6 -0.01 -0.01 -0.03 0.07 -0.01 -0.02 -0.02 0.01 0.01 12 1 0.13 -0.43 0.18 -0.35 0.11 0.14 0.14 -0.04 -0.05 13 1 -0.08 0.43 0.24 -0.35 0.12 0.11 0.10 -0.04 -0.03 14 6 -0.01 0.01 -0.03 -0.07 -0.01 0.02 -0.02 -0.01 0.01 15 1 -0.08 -0.43 0.24 0.35 0.12 -0.11 0.10 0.04 -0.03 16 1 0.13 0.43 0.18 0.35 0.11 -0.14 0.14 0.04 -0.05 16 17 18 A A A Frequencies -- 971.3255 984.0052 994.3654 Red. masses -- 1.2903 1.3081 1.1405 Frc consts -- 0.7172 0.7462 0.6644 IR Inten -- 0.1098 2.7731 1.9508 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 -0.06 0.04 0.01 -0.05 0.00 0.01 0.01 2 1 -0.30 -0.07 0.16 -0.26 -0.04 0.19 0.11 -0.01 -0.06 3 6 0.00 0.05 -0.06 -0.04 0.01 0.05 0.00 0.01 -0.01 4 1 -0.30 0.07 0.16 0.26 -0.04 -0.19 -0.11 -0.01 0.06 5 6 -0.01 0.07 0.05 0.06 0.00 -0.04 0.04 -0.01 -0.02 6 1 -0.19 -0.07 0.07 -0.20 0.02 0.07 -0.19 0.05 0.08 7 1 0.55 0.03 -0.01 -0.32 0.04 0.19 -0.15 0.01 0.06 8 6 -0.01 -0.07 0.05 -0.06 0.00 0.04 -0.04 -0.01 0.02 9 1 -0.19 0.07 0.07 0.20 0.02 -0.07 0.19 0.05 -0.08 10 1 0.55 -0.03 -0.01 0.32 0.04 -0.19 0.15 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 0.06 -0.01 -0.03 -0.39 0.06 0.17 0.27 0.06 -0.15 13 1 0.11 -0.04 -0.05 -0.03 0.07 0.03 -0.54 0.01 0.12 14 6 0.00 0.00 -0.01 -0.05 -0.02 0.04 -0.05 -0.01 -0.04 15 1 0.11 0.04 -0.05 0.04 0.07 -0.03 0.54 0.01 -0.12 16 1 0.06 0.01 -0.03 0.40 0.06 -0.17 -0.27 0.06 0.15 19 20 21 A A A Frequencies -- 1012.2267 1016.8737 1110.0351 Red. masses -- 1.1873 1.1259 1.6474 Frc consts -- 0.7167 0.6860 1.1960 IR Inten -- 27.5873 5.1414 1.5841 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.01 -0.04 0.01 0.04 0.08 0.10 0.07 2 1 0.08 -0.06 -0.01 0.39 0.08 -0.30 -0.16 0.55 -0.04 3 6 0.01 -0.01 -0.01 0.04 0.01 -0.04 0.08 -0.10 0.07 4 1 0.08 0.06 -0.01 -0.39 0.08 0.30 -0.16 -0.55 -0.04 5 6 -0.06 -0.02 0.03 0.02 -0.02 0.00 -0.07 -0.03 -0.05 6 1 0.45 0.01 -0.14 -0.34 0.11 0.18 -0.19 -0.25 -0.10 7 1 0.08 -0.06 -0.19 0.00 -0.03 -0.08 0.15 -0.05 -0.02 8 6 -0.06 0.02 0.03 -0.02 -0.02 0.00 -0.07 0.03 -0.05 9 1 0.45 -0.01 -0.14 0.34 0.11 -0.18 -0.19 0.25 -0.10 10 1 0.08 0.06 -0.19 0.00 -0.03 0.08 0.15 0.05 -0.02 11 6 -0.05 0.00 0.02 0.02 0.00 -0.03 -0.01 -0.01 0.00 12 1 0.28 -0.09 -0.11 -0.22 0.02 0.10 0.07 -0.03 -0.03 13 1 0.30 -0.13 -0.09 0.13 0.02 -0.03 0.05 -0.03 -0.02 14 6 -0.05 0.00 0.02 -0.02 0.00 0.03 -0.01 0.01 0.00 15 1 0.30 0.13 -0.09 -0.13 0.02 0.03 0.05 0.03 -0.02 16 1 0.28 0.09 -0.11 0.22 0.02 -0.10 0.07 0.03 -0.03 22 23 24 A A A Frequencies -- 1114.4279 1255.9609 1260.3070 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 0.02 0.08 0.05 -0.01 0.00 -0.02 -0.04 0.04 -0.04 2 1 -0.13 0.32 -0.01 -0.06 0.10 -0.06 -0.09 0.26 -0.15 3 6 -0.02 0.08 -0.05 0.01 0.00 0.02 -0.04 -0.04 -0.04 4 1 0.13 0.32 0.01 0.06 0.10 0.06 -0.09 -0.26 -0.15 5 6 -0.03 -0.12 0.00 -0.02 0.00 -0.02 0.00 0.02 0.05 6 1 0.23 0.21 0.03 -0.04 -0.07 -0.04 0.27 0.08 -0.01 7 1 -0.38 -0.13 -0.31 0.01 0.00 -0.01 0.07 0.02 0.02 8 6 0.03 -0.12 0.00 0.02 0.00 0.02 0.00 -0.02 0.05 9 1 -0.23 0.21 -0.03 0.04 -0.07 0.04 0.27 -0.08 -0.01 10 1 0.38 -0.13 0.31 -0.01 0.00 0.01 0.07 -0.02 0.02 11 6 0.00 0.00 0.00 0.04 0.00 0.12 0.02 0.17 0.00 12 1 0.01 -0.01 0.00 -0.14 0.45 -0.08 -0.07 0.36 -0.06 13 1 0.01 0.00 0.00 0.09 -0.44 -0.15 0.00 0.37 0.10 14 6 0.00 0.00 0.00 -0.04 0.00 -0.12 0.02 -0.17 0.00 15 1 -0.01 0.00 0.00 -0.09 -0.44 0.15 0.00 -0.37 0.10 16 1 -0.01 -0.01 0.00 0.14 0.45 0.08 -0.07 -0.36 -0.06 25 26 27 A A A Frequencies -- 1281.0078 1326.6379 1454.2624 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 -0.05 -0.02 -0.08 -0.05 0.01 -0.06 0.05 -0.06 0.05 2 1 -0.23 0.42 -0.24 -0.21 0.41 -0.22 -0.11 0.34 -0.09 3 6 0.05 -0.02 0.08 -0.05 -0.01 -0.06 -0.05 -0.06 -0.05 4 1 0.23 0.42 0.24 -0.21 -0.41 -0.22 0.11 0.34 0.09 5 6 -0.06 0.00 -0.09 0.06 0.00 0.06 -0.01 0.00 -0.02 6 1 -0.25 -0.27 -0.14 0.19 0.23 0.11 0.10 0.36 0.10 7 1 0.04 -0.01 -0.04 -0.03 0.02 0.08 0.20 0.05 0.40 8 6 0.06 0.00 0.09 0.06 0.00 0.06 0.01 0.00 0.02 9 1 0.25 -0.27 0.14 0.19 -0.23 0.11 -0.10 0.36 -0.10 10 1 -0.04 -0.01 0.04 -0.03 -0.02 0.08 -0.20 0.05 -0.40 11 6 -0.01 0.00 -0.03 0.01 -0.09 0.00 0.00 0.00 0.00 12 1 0.08 -0.13 0.00 -0.05 -0.20 0.09 -0.01 0.00 0.00 13 1 -0.02 0.10 0.03 -0.08 -0.21 -0.05 -0.01 -0.01 0.00 14 6 0.01 0.00 0.03 0.01 0.09 0.00 0.00 0.00 0.00 15 1 0.02 0.10 -0.03 -0.08 0.21 -0.05 0.01 -0.01 0.00 16 1 -0.08 -0.13 0.00 -0.05 0.20 0.09 0.01 0.00 0.00 28 29 30 A A A Frequencies -- 1492.8236 1513.9678 1567.6613 Red. masses -- 1.1082 1.6240 1.4398 Frc consts -- 1.4551 2.1931 2.0847 IR Inten -- 1.1843 6.8910 2.5887 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.16 -0.01 -0.02 0.05 -0.02 2 1 0.00 0.01 0.00 0.15 -0.22 0.13 0.04 -0.06 0.01 3 6 0.00 0.00 0.00 -0.02 -0.16 -0.01 -0.02 -0.05 -0.02 4 1 0.00 0.01 0.00 0.15 0.22 0.13 0.04 0.06 0.01 5 6 0.00 0.00 0.00 -0.03 0.01 -0.04 0.03 0.05 0.05 6 1 -0.01 0.00 0.00 0.08 0.30 0.05 -0.03 -0.32 -0.08 7 1 0.00 0.00 0.00 0.27 0.05 0.41 -0.09 0.02 -0.25 8 6 0.00 0.00 0.00 -0.03 -0.01 -0.04 0.03 -0.05 0.05 9 1 0.01 0.00 0.00 0.08 -0.30 0.05 -0.03 0.32 -0.08 10 1 0.00 0.00 0.00 0.27 -0.05 0.41 -0.09 -0.02 -0.25 11 6 -0.01 -0.07 0.00 0.02 0.01 0.00 0.02 0.10 -0.01 12 1 0.02 0.38 -0.31 -0.02 -0.10 0.09 -0.03 -0.27 0.27 13 1 0.19 0.40 0.24 -0.08 -0.10 -0.06 -0.18 -0.27 -0.20 14 6 0.01 -0.07 0.00 0.02 -0.01 0.00 0.02 -0.10 -0.01 15 1 -0.19 0.40 -0.24 -0.08 0.10 -0.06 -0.18 0.27 -0.20 16 1 -0.02 0.38 0.31 -0.02 0.10 0.09 -0.03 0.27 0.27 31 32 33 A A A Frequencies -- 1612.9427 1616.7499 3152.3742 Red. masses -- 2.4766 2.3697 1.0816 Frc consts -- 3.7962 3.6495 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 -0.16 0.04 -0.11 0.10 -0.11 -0.03 -0.03 -0.04 2 1 -0.10 0.14 -0.05 0.09 -0.37 0.04 0.34 0.31 0.49 3 6 0.06 0.16 0.04 0.11 0.10 0.11 0.03 -0.03 0.04 4 1 -0.10 -0.14 -0.05 -0.09 -0.37 -0.04 -0.34 0.31 -0.49 5 6 -0.06 -0.08 -0.06 -0.10 -0.10 -0.10 0.00 0.01 0.00 6 1 0.06 0.35 0.07 0.06 0.38 0.03 -0.02 0.03 -0.06 7 1 0.07 -0.06 0.21 0.16 -0.08 0.33 -0.01 -0.20 0.02 8 6 -0.06 0.08 -0.06 0.10 -0.10 0.10 0.00 0.01 0.00 9 1 0.06 -0.35 0.07 -0.06 0.38 -0.03 0.02 0.03 0.06 10 1 0.07 0.06 0.21 -0.16 -0.08 -0.33 0.01 -0.20 -0.02 11 6 0.00 0.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.04 -0.22 0.24 0.01 0.00 -0.01 0.02 0.02 0.03 13 1 -0.12 -0.22 -0.21 0.01 0.00 0.00 0.00 0.01 -0.02 14 6 0.00 -0.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.12 0.22 -0.21 -0.01 0.00 0.00 0.00 0.01 0.02 16 1 0.04 0.22 0.24 -0.01 0.00 0.01 -0.02 0.02 -0.03 34 35 36 A A A Frequencies -- 3161.8942 3162.7765 3170.0458 Red. masses -- 1.0534 1.0647 1.0617 Frc consts -- 6.2047 6.2753 6.2862 IR Inten -- 3.0086 23.4169 26.8796 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 -0.02 -0.02 -0.02 -0.01 0.00 -0.01 2 1 -0.05 -0.05 -0.07 0.19 0.18 0.28 0.08 0.07 0.12 3 6 -0.01 0.00 -0.01 -0.02 0.02 -0.02 0.01 0.00 0.01 4 1 0.05 -0.05 0.07 0.19 -0.18 0.28 -0.08 0.07 -0.12 5 6 0.01 0.01 0.01 -0.01 -0.03 -0.02 -0.02 -0.03 -0.03 6 1 -0.04 0.05 -0.13 0.10 -0.12 0.29 0.12 -0.15 0.35 7 1 -0.01 -0.15 0.02 0.02 0.48 -0.06 0.02 0.51 -0.06 8 6 -0.01 0.01 -0.01 -0.01 0.03 -0.02 0.02 -0.03 0.03 9 1 0.04 0.05 0.13 0.10 0.12 0.29 -0.12 -0.15 -0.35 10 1 0.01 -0.15 -0.02 0.02 -0.48 -0.06 -0.02 0.51 0.06 11 6 -0.02 -0.04 -0.01 0.00 0.01 0.00 -0.01 -0.01 0.00 12 1 0.24 0.26 0.41 -0.03 -0.04 -0.06 0.08 0.09 0.13 13 1 -0.05 0.19 -0.34 0.01 -0.03 0.05 -0.02 0.07 -0.12 14 6 0.02 -0.04 0.01 0.00 -0.01 0.00 0.01 -0.01 0.00 15 1 0.05 0.19 0.34 0.01 0.03 0.05 0.02 0.07 0.12 16 1 -0.24 0.26 -0.41 -0.03 0.04 -0.06 -0.08 0.09 -0.13 37 38 39 A A A Frequencies -- 3174.0550 3177.0732 3238.5979 Red. masses -- 1.0664 1.0830 1.1144 Frc consts -- 6.3301 6.4407 6.8867 IR Inten -- 10.4198 7.5632 1.0405 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 -0.03 -0.02 -0.04 0.00 0.00 0.00 2 1 -0.09 -0.09 -0.14 0.28 0.26 0.40 0.01 0.01 0.02 3 6 0.01 -0.01 0.01 -0.03 0.02 -0.04 0.00 0.00 0.00 4 1 -0.09 0.09 -0.14 0.28 -0.26 0.40 -0.01 0.01 -0.02 5 6 0.00 0.00 0.00 0.01 0.02 0.02 0.00 -0.02 0.02 6 1 0.01 -0.02 0.04 -0.09 0.11 -0.26 -0.06 0.07 -0.17 7 1 0.00 -0.01 0.00 -0.01 -0.28 0.03 0.01 0.15 -0.01 8 6 0.00 0.00 0.00 0.01 -0.02 0.02 0.00 -0.02 -0.02 9 1 0.01 0.02 0.04 -0.09 -0.11 -0.26 0.06 0.07 0.17 10 1 0.00 0.01 0.00 -0.01 0.28 0.03 -0.01 0.16 0.01 11 6 0.02 0.05 0.00 0.00 0.01 0.00 -0.02 0.01 -0.06 12 1 -0.24 -0.26 -0.40 -0.06 -0.07 -0.10 0.17 0.19 0.27 13 1 0.05 -0.20 0.36 0.01 -0.05 0.10 0.06 -0.27 0.46 14 6 0.02 -0.05 0.00 0.00 -0.01 0.00 0.02 0.01 0.06 15 1 0.05 0.20 0.36 0.01 0.05 0.10 -0.06 -0.27 -0.46 16 1 -0.24 0.26 -0.40 -0.06 0.07 -0.10 -0.17 0.19 -0.27 40 41 42 A A A Frequencies -- 3244.4095 3246.7714 3262.8893 Red. masses -- 1.1144 1.1140 1.1168 Frc consts -- 6.9111 6.9191 7.0053 IR Inten -- 8.1453 15.9400 22.3090 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.04 0.04 0.06 -0.03 -0.03 -0.05 0.00 0.00 -0.01 3 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.04 -0.04 0.06 0.03 -0.03 0.05 0.00 0.00 -0.01 5 6 -0.01 0.05 -0.04 -0.01 0.05 -0.04 0.00 -0.01 0.01 6 1 0.17 -0.19 0.48 0.16 -0.18 0.47 -0.02 0.02 -0.06 7 1 -0.03 -0.42 0.04 -0.02 -0.38 0.03 0.00 0.05 0.00 8 6 -0.01 -0.05 -0.04 0.01 0.05 0.04 0.00 0.01 0.01 9 1 0.17 0.19 0.48 -0.16 -0.18 -0.47 -0.02 -0.02 -0.06 10 1 -0.03 0.42 0.04 0.02 -0.38 -0.03 0.00 -0.05 0.00 11 6 0.00 0.00 0.01 -0.01 0.00 -0.02 0.02 -0.01 0.07 12 1 -0.02 -0.02 -0.02 0.07 0.08 0.12 -0.19 -0.22 -0.31 13 1 -0.01 0.04 -0.07 0.02 -0.10 0.17 -0.06 0.28 -0.48 14 6 0.00 0.00 0.01 0.01 0.00 0.02 0.02 0.01 0.07 15 1 -0.01 -0.04 -0.07 -0.02 -0.10 -0.17 -0.06 -0.28 -0.48 16 1 -0.02 0.02 -0.02 -0.07 0.08 -0.12 -0.19 0.22 -0.31 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 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 -- 415.83532 521.83610 800.10041 X 0.99977 0.00001 0.02153 Y -0.00001 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): 4.34004 3.45844 2.25564 1 imaginary frequencies ignored. Zero-point vibrational energy 369028.9 (Joules/Mol) 88.20003 (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 0.894844D-51 -51.048253 -117.542945 Total V=0 0.400626D+14 13.602739 31.321464 Vib (Bot) 0.205260D-63 -63.687696 -146.646340 Vib (Bot) 1 0.149487D+01 0.174604 0.402040 Vib (Bot) 2 0.989086D+00 -0.004766 -0.010974 Vib (Bot) 3 0.675992D+00 -0.170058 -0.391573 Vib (Bot) 4 0.483966D+00 -0.315185 -0.725741 Vib (Bot) 5 0.438223D+00 -0.358304 -0.825026 Vib (Bot) 6 0.337417D+00 -0.471833 -1.086436 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 0.317285 0.730575 Vib (V=0) 2 0.160828D+01 0.206362 0.475167 Vib (V=0) 3 0.134081D+01 0.127368 0.293276 Vib (V=0) 4 0.119586D+01 0.077681 0.178867 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 -0.000008394 -0.000005406 0.000000079 2 1 -0.000000892 -0.000000585 0.000001144 3 6 -0.000009768 0.000005073 0.000000159 4 1 -0.000000942 0.000000561 0.000001199 5 6 -0.000004217 -0.000009035 -0.000003132 6 1 0.000003954 -0.000002745 -0.000003589 7 1 0.000008459 -0.000000376 0.000002382 8 6 -0.000005103 0.000009664 -0.000002966 9 1 0.000004043 0.000002768 -0.000003861 10 1 0.000009035 0.000000397 0.000002150 11 6 0.000007109 -0.000001816 0.000002536 12 1 -0.000005170 0.000004324 0.000000064 13 1 0.000000115 -0.000003497 0.000000525 14 6 0.000008134 0.000001764 0.000002364 15 1 -0.000000375 0.000003471 0.000000732 16 1 -0.000005988 -0.000004561 0.000000216 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009768 RMS 0.000004483 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000019607 RMS 0.000004826 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 0.46063 Eigenvalues --- 0.46280 0.50298 Eigenvectors required to have negative eigenvalues: R11 R8 D39 D43 D8 1 -0.58160 -0.58159 0.18737 -0.18737 0.17758 D11 D5 D14 A17 A11 1 -0.17758 0.15018 -0.15018 0.11871 0.11871 Angle between quadratic step and forces= 38.05 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00014538 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 2.05806 0.00000 0.00000 0.00000 0.00000 2.05805 R2 2.65924 0.00000 0.00000 0.00002 0.00002 2.65926 R3 2.61363 0.00000 0.00000 0.00000 0.00000 2.61363 R4 2.05806 0.00000 0.00000 0.00000 0.00000 2.05805 R5 2.61363 0.00000 0.00000 0.00000 0.00000 2.61363 R6 2.04844 0.00000 0.00000 -0.00001 -0.00001 2.04844 R7 2.05470 0.00000 0.00000 0.00000 0.00000 2.05469 R8 4.29373 0.00000 0.00000 -0.00005 -0.00005 4.29368 R9 2.04844 0.00000 0.00000 -0.00001 -0.00001 2.04844 R10 2.05470 0.00000 0.00000 0.00000 0.00000 2.05469 R11 4.29377 0.00000 0.00000 -0.00009 -0.00009 4.29368 R12 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R13 2.04882 0.00000 0.00000 0.00000 0.00000 2.04881 R14 2.61929 -0.00001 0.00000 -0.00001 -0.00001 2.61928 R15 2.04882 0.00000 0.00000 0.00000 0.00000 2.04881 R16 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 A1 2.05800 0.00000 0.00000 0.00005 0.00005 2.05804 A2 2.07107 0.00000 0.00000 0.00004 0.00004 2.07111 A3 2.12990 -0.00001 0.00000 -0.00009 -0.00009 2.12981 A4 2.05800 0.00000 0.00000 0.00005 0.00005 2.05804 A5 2.12990 -0.00001 0.00000 -0.00009 -0.00009 2.12981 A6 2.07107 0.00000 0.00000 0.00004 0.00004 2.07111 A7 2.10580 0.00000 0.00000 -0.00004 -0.00004 2.10576 A8 2.09492 0.00000 0.00000 0.00009 0.00009 2.09501 A9 1.78452 0.00002 0.00000 0.00019 0.00019 1.78472 A10 1.99837 0.00000 0.00000 -0.00003 -0.00003 1.99834 A11 1.47756 -0.00001 0.00000 -0.00016 -0.00016 1.47740 A12 1.82360 -0.00001 0.00000 -0.00012 -0.00012 1.82348 A13 2.10580 0.00000 0.00000 -0.00004 -0.00004 2.10576 A14 2.09492 0.00000 0.00000 0.00010 0.00010 2.09501 A15 1.78452 0.00002 0.00000 0.00019 0.00019 1.78472 A16 1.99837 0.00000 0.00000 -0.00003 -0.00003 1.99834 A17 1.47755 -0.00001 0.00000 -0.00015 -0.00015 1.47740 A18 1.82362 -0.00001 0.00000 -0.00015 -0.00015 1.82348 A19 1.58458 0.00000 0.00000 -0.00012 -0.00012 1.58446 A20 1.59390 0.00000 0.00000 0.00008 0.00008 1.59399 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 2.09384 0.00000 0.00000 0.00009 0.00009 2.09393 A24 2.09540 0.00000 0.00000 -0.00006 -0.00006 2.09534 A25 1.90447 0.00000 0.00000 -0.00003 -0.00003 1.90444 A26 1.59390 0.00000 0.00000 0.00008 0.00008 1.59399 A27 1.58460 0.00000 0.00000 -0.00014 -0.00014 1.58446 A28 2.09540 0.00000 0.00000 -0.00005 -0.00005 2.09534 A29 2.09384 0.00000 0.00000 0.00009 0.00009 2.09393 A30 2.00996 0.00000 0.00000 0.00000 0.00000 2.00996 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.90361 0.00000 0.00000 -0.00001 -0.00001 -2.90362 D3 2.90360 0.00000 0.00000 0.00002 0.00002 2.90362 D4 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D5 -2.80345 0.00000 0.00000 0.00000 0.00000 -2.80344 D6 -0.11440 0.00000 0.00000 0.00006 0.00006 -0.11434 D7 1.89107 0.00000 0.00000 0.00007 0.00007 1.89114 D8 0.57784 0.00000 0.00000 -0.00001 -0.00001 0.57783 D9 -3.01629 0.00000 0.00000 0.00004 0.00004 -3.01625 D10 -1.01083 0.00000 0.00000 0.00005 0.00005 -1.01078 D11 -0.57784 0.00000 0.00000 0.00001 0.00001 -0.57783 D12 3.01629 0.00000 0.00000 -0.00004 -0.00004 3.01625 D13 1.01085 -0.00001 0.00000 -0.00007 -0.00007 1.01078 D14 2.80345 0.00000 0.00000 0.00000 0.00000 2.80344 D15 0.11439 0.00000 0.00000 -0.00005 -0.00005 0.11434 D16 -1.89105 0.00000 0.00000 -0.00009 -0.00009 -1.89114 D17 -2.99717 0.00000 0.00000 -0.00003 -0.00003 -2.99719 D18 1.27554 0.00000 0.00000 -0.00002 -0.00002 1.27552 D19 -0.86362 0.00000 0.00000 0.00001 0.00001 -0.86361 D20 -0.89850 0.00000 0.00000 -0.00009 -0.00009 -0.89859 D21 -2.90898 0.00000 0.00000 -0.00009 -0.00009 -2.90907 D22 1.23504 0.00000 0.00000 -0.00006 -0.00006 1.23498 D23 1.09036 0.00000 0.00000 -0.00016 -0.00016 1.09019 D24 -0.92012 0.00000 0.00000 -0.00016 -0.00016 -0.92029 D25 -3.05929 -0.00001 0.00000 -0.00013 -0.00013 -3.05942 D26 0.86360 0.00000 0.00000 0.00002 0.00002 0.86361 D27 -1.27556 0.00000 0.00000 0.00005 0.00005 -1.27552 D28 2.99714 0.00000 0.00000 0.00005 0.00005 2.99719 D29 -1.23507 0.00000 0.00000 0.00008 0.00008 -1.23498 D30 2.90896 0.00000 0.00000 0.00012 0.00012 2.90907 D31 0.89848 0.00000 0.00000 0.00012 0.00012 0.89859 D32 3.05927 0.00001 0.00000 0.00015 0.00015 3.05942 D33 0.92010 0.00000 0.00000 0.00018 0.00018 0.92029 D34 -1.09037 0.00000 0.00000 0.00018 0.00018 -1.09019 D35 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D36 1.80170 0.00000 0.00000 0.00004 0.00004 1.80174 D37 -1.78925 0.00001 0.00000 0.00014 0.00014 -1.78911 D38 1.78926 -0.00001 0.00000 -0.00015 -0.00015 1.78911 D39 -2.69224 0.00000 0.00000 -0.00010 -0.00010 -2.69233 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 -1.80168 0.00000 0.00000 -0.00006 -0.00006 -1.80174 D42 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D43 2.69224 0.00000 0.00000 0.00009 0.00009 2.69233 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000417 0.001800 YES RMS Displacement 0.000145 0.001200 YES Predicted change in Energy=-1.399828D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0891 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4072 -DE/DX = 0.0 ! ! R3 R(1,8) 1.3831 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0891 -DE/DX = 0.0 ! ! R5 R(3,5) 1.3831 -DE/DX = 0.0 ! ! R6 R(5,6) 1.084 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0873 -DE/DX = 0.0 ! ! R8 R(5,11) 2.2721 -DE/DX = 0.0 ! ! R9 R(8,9) 1.084 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0873 -DE/DX = 0.0 ! ! R11 R(8,14) 2.2722 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0863 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0842 -DE/DX = 0.0 ! ! R14 R(11,14) 1.3861 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0842 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0863 -DE/DX = 0.0 ! ! A1 A(2,1,3) 117.9145 -DE/DX = 0.0 ! ! A2 A(2,1,8) 118.6633 -DE/DX = 0.0 ! ! A3 A(3,1,8) 122.0341 -DE/DX = 0.0 ! ! A4 A(1,3,4) 117.9146 -DE/DX = 0.0 ! ! A5 A(1,3,5) 122.0341 -DE/DX = 0.0 ! ! A6 A(4,3,5) 118.6634 -DE/DX = 0.0 ! ! A7 A(3,5,6) 120.6534 -DE/DX = 0.0 ! ! A8 A(3,5,7) 120.0301 -DE/DX = 0.0 ! ! A9 A(3,5,11) 102.2457 -DE/DX = 0.0 ! ! A10 A(6,5,7) 114.498 -DE/DX = 0.0 ! ! A11 A(6,5,11) 84.6581 -DE/DX = 0.0 ! ! A12 A(7,5,11) 104.4846 -DE/DX = 0.0 ! ! A13 A(1,8,9) 120.6535 -DE/DX = 0.0 ! ! A14 A(1,8,10) 120.03 -DE/DX = 0.0 ! ! A15 A(1,8,14) 102.2457 -DE/DX = 0.0 ! ! A16 A(9,8,10) 114.498 -DE/DX = 0.0 ! ! A17 A(9,8,14) 84.6573 -DE/DX = 0.0 ! ! A18 A(10,8,14) 104.4858 -DE/DX = 0.0 ! ! A19 A(5,11,12) 90.7897 -DE/DX = 0.0 ! ! A20 A(5,11,13) 91.3238 -DE/DX = 0.0 ! ! A21 A(5,11,14) 109.1187 -DE/DX = 0.0 ! ! A22 A(12,11,13) 115.162 -DE/DX = 0.0 ! ! A23 A(12,11,14) 119.9684 -DE/DX = 0.0 ! ! A24 A(13,11,14) 120.0573 -DE/DX = 0.0 ! ! A25 A(8,14,11) 109.1184 -DE/DX = 0.0 ! ! A26 A(8,14,15) 91.3238 -DE/DX = 0.0 ! ! A27 A(8,14,16) 90.7906 -DE/DX = 0.0 ! ! A28 A(11,14,15) 120.0573 -DE/DX = 0.0 ! ! A29 A(11,14,16) 119.9681 -DE/DX = 0.0 ! ! A30 A(15,14,16) 115.162 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.0002 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -166.3648 -DE/DX = 0.0 ! ! D3 D(8,1,3,4) 166.3642 -DE/DX = 0.0 ! ! D4 D(8,1,3,5) -0.0004 -DE/DX = 0.0 ! ! D5 D(2,1,8,9) -160.6256 -DE/DX = 0.0 ! ! D6 D(2,1,8,10) -6.5546 -DE/DX = 0.0 ! ! D7 D(2,1,8,14) 108.3502 -DE/DX = 0.0 ! ! D8 D(3,1,8,9) 33.1081 -DE/DX = 0.0 ! ! D9 D(3,1,8,10) -172.8209 -DE/DX = 0.0 ! ! D10 D(3,1,8,14) -57.9162 -DE/DX = 0.0 ! ! D11 D(1,3,5,6) -33.1078 -DE/DX = 0.0 ! ! D12 D(1,3,5,7) 172.8208 -DE/DX = 0.0 ! ! D13 D(1,3,5,11) 57.9174 -DE/DX = 0.0 ! ! D14 D(4,3,5,6) 160.6257 -DE/DX = 0.0 ! ! D15 D(4,3,5,7) 6.5543 -DE/DX = 0.0 ! ! D16 D(4,3,5,11) -108.3491 -DE/DX = 0.0 ! ! D17 D(3,5,11,12) -171.725 -DE/DX = 0.0 ! ! D18 D(3,5,11,13) 73.083 -DE/DX = 0.0 ! ! D19 D(3,5,11,14) -49.4821 -DE/DX = 0.0 ! ! D20 D(6,5,11,12) -51.4802 -DE/DX = 0.0 ! ! D21 D(6,5,11,13) -166.6721 -DE/DX = 0.0 ! ! D22 D(6,5,11,14) 70.7628 -DE/DX = 0.0 ! ! D23 D(7,5,11,12) 62.4728 -DE/DX = 0.0 ! ! D24 D(7,5,11,13) -52.7191 -DE/DX = 0.0 ! ! D25 D(7,5,11,14) -175.2842 -DE/DX = 0.0 ! ! D26 D(1,8,14,11) 49.4806 -DE/DX = 0.0 ! ! D27 D(1,8,14,15) -73.0844 -DE/DX = 0.0 ! ! D28 D(1,8,14,16) 171.7237 -DE/DX = 0.0 ! ! D29 D(9,8,14,11) -70.7641 -DE/DX = 0.0 ! ! D30 D(9,8,14,15) 166.6708 -DE/DX = 0.0 ! ! D31 D(9,8,14,16) 51.4789 -DE/DX = 0.0 ! ! D32 D(10,8,14,11) 175.2831 -DE/DX = 0.0 ! ! D33 D(10,8,14,15) 52.7181 -DE/DX = 0.0 ! ! D34 D(10,8,14,16) -62.4739 -DE/DX = 0.0 ! ! D35 D(5,11,14,8) 0.0007 -DE/DX = 0.0 ! ! D36 D(5,11,14,15) 103.2298 -DE/DX = 0.0 ! ! D37 D(5,11,14,16) -102.5166 -DE/DX = 0.0 ! ! D38 D(12,11,14,8) 102.5171 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) -154.2538 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) -0.0002 -DE/DX = 0.0 ! ! D41 D(13,11,14,8) -103.2286 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) 0.0005 -DE/DX = 0.0 ! ! 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NEXT, WHEN I CAST MINE EYES, AND SEE THAT BRAVE VIBRATION, EACH WAY FREE, O, HOW THAT GLITTERING TAKETH ME! -- ROBERT HERRICK, 1648 Job cpu time: 0 days 0 hours 3 minutes 0.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 06 15:14:30 2017.