Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4868. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 22-Oct-2013 ****************************************** %chk=\\ic.ac.uk\homes\aac211\3rdyearlab\physical\chair and boat\boat HF QST3 2_a lix.chk Default route: MaxDisk=10GB ------------------------------------------ # opt=qst3 freq hf/3-21g geom=connectivity ------------------------------------------ 1/5=1,18=20,27=203,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,18=20,27=203/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=20,27=203/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.55738 2.6446 -1.55799 C -0.53372 1.31317 -1.62835 C 0.01588 0.39619 -0.57023 C 1.14297 -0.29683 -1.37407 C 0.97368 0.3863 -2.70343 C 1.89611 1.13601 -3.30783 H -0.96344 3.25438 -2.36081 H -0.92826 0.82353 -2.52097 H 0.00339 0.25068 -3.18542 H 2.87718 1.30139 -2.86621 H 1.71098 1.60994 -4.26823 H -0.17461 3.17786 -0.68966 H -0.72481 -0.33149 -0.2079 H 0.38806 0.93253 0.31257 H 2.13762 -0.14324 -0.93523 H 0.98707 -1.38408 -1.42882 ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 4.09186 1.41193 -0.83286 C 2.79503 1.68535 -1.5442 C 1.82619 2.48669 -1.09988 C 1.54851 -0.83956 -0.63475 C 2.62443 -0.35827 -1.25843 C 3.9643 -0.11609 -0.61919 H 4.97397 1.66019 -1.44085 H 2.6563 1.16359 -2.49325 H 2.55086 -0.09946 -2.31663 H 3.99366 -0.40357 0.44006 H 4.78022 -0.66065 -1.11632 H 4.19167 1.96836 0.10839 H 0.90643 2.63909 -1.6585 H 1.9178 3.02689 -0.1593 H 1.57242 -1.11049 0.41925 H 0.60375 -0.98669 -1.15149 ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.49804 -1.81328 0.72744 C -1.50937 -1.48057 -0.13768 C -0.21316 -1.57151 0.24721 C -0.7573 0.52164 0.56963 C -2.05786 0.55238 0.18993 C -3.0342 0.29996 1.09525 H -3.52146 -1.74147 0.42354 H -1.7522 -1.14609 -1.12462 H -2.31385 0.77595 -0.82465 H -2.77821 0.07639 2.10984 H -4.06106 0.32423 0.79547 H -2.25521 -2.14776 1.71438 H 0.56744 -1.30883 -0.43584 H 0.02966 -1.906 1.23416 H -0.50131 0.29807 1.58421 H 0.01357 0.72094 -0.14517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3552 1.3335 1.5042 estimate D2E/DX2 ! ! R2 R(1,6) 2.211 3.3701 1.5482 estimate D2E/DX2 ! ! R3 R(1,7) 1.07 1.0868 1.0997 estimate D2E/DX2 ! ! R4 R(1,12) 1.07 1.0885 1.098 estimate D2E/DX2 ! ! R5 R(2,3) 1.3552 1.5042 1.3335 estimate D2E/DX2 ! ! R6 R(2,8) 1.07 1.0919 1.0919 estimate D2E/DX2 ! ! R7 R(3,4) 2.1866 1.5482 3.3701 estimate D2E/DX2 ! ! R8 R(3,13) 1.07 1.0997 1.0868 estimate D2E/DX2 ! ! R9 R(3,14) 1.07 1.098 1.0885 estimate D2E/DX2 ! ! R10 R(4,5) 1.3552 1.5042 1.3335 estimate D2E/DX2 ! ! R11 R(4,15) 1.07 1.098 1.0885 estimate D2E/DX2 ! ! R12 R(4,16) 1.07 1.0997 1.0868 estimate D2E/DX2 ! ! R13 R(5,6) 1.3552 1.3335 1.5042 estimate D2E/DX2 ! ! R14 R(5,9) 1.07 1.0919 1.0919 estimate D2E/DX2 ! ! R15 R(6,10) 1.07 1.0885 1.098 estimate D2E/DX2 ! ! R16 R(6,11) 1.07 1.0868 1.0997 estimate D2E/DX2 ! ! A1 A(2,1,6) 92.7779 60.8391 100.0 estimate D2E/DX2 ! ! A2 A(2,1,7) 120.0 121.86 112.8958 estimate D2E/DX2 ! ! A3 A(2,1,12) 120.0 121.6669 113.058 estimate D2E/DX2 ! ! A4 A(6,1,7) 75.5917 98.0253 111.4203 estimate D2E/DX2 ! ! A5 A(6,1,12) 101.5583 112.1781 112.9152 estimate D2E/DX2 ! ! A6 A(7,1,12) 120.0 116.4725 106.6559 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.0 125.3137 125.3137 estimate D2E/DX2 ! ! A8 A(1,2,8) 120.0 118.9773 115.7047 estimate D2E/DX2 ! ! A9 A(3,2,8) 120.0 115.7047 118.9773 estimate D2E/DX2 ! ! A10 A(2,3,4) 74.9079 100.0 60.8391 estimate D2E/DX2 ! ! A11 A(2,3,13) 120.0 112.8958 121.86 estimate D2E/DX2 ! ! A12 A(2,3,14) 120.0 113.058 121.6669 estimate D2E/DX2 ! ! A13 A(4,3,13) 92.3305 111.4203 98.0253 estimate D2E/DX2 ! ! A14 A(4,3,14) 102.692 112.9152 112.1781 estimate D2E/DX2 ! ! A15 A(13,3,14) 120.0 106.6559 116.4725 estimate D2E/DX2 ! ! A16 A(3,4,5) 102.6629 100.0 60.8391 estimate D2E/DX2 ! ! A17 A(3,4,15) 83.1232 112.9152 112.1781 estimate D2E/DX2 ! ! A18 A(3,4,16) 84.2907 111.4203 98.0253 estimate D2E/DX2 ! ! A19 A(5,4,15) 120.0 113.058 121.6669 estimate D2E/DX2 ! ! A20 A(5,4,16) 120.0 112.8958 121.86 estimate D2E/DX2 ! ! A21 A(15,4,16) 120.0 106.6559 116.4725 estimate D2E/DX2 ! ! A22 A(4,5,6) 120.0 125.3137 125.3137 estimate D2E/DX2 ! ! A23 A(4,5,9) 120.0 115.7047 118.9773 estimate D2E/DX2 ! ! A24 A(6,5,9) 120.0 118.9773 115.7047 estimate D2E/DX2 ! ! A25 A(1,6,5) 83.8108 60.8391 100.0 estimate D2E/DX2 ! ! A26 A(1,6,10) 84.2622 112.1781 112.9152 estimate D2E/DX2 ! ! A27 A(1,6,11) 101.9929 98.0253 111.4203 estimate D2E/DX2 ! ! A28 A(5,6,10) 120.0 121.6669 113.058 estimate D2E/DX2 ! ! A29 A(5,6,11) 120.0 121.86 112.8958 estimate D2E/DX2 ! ! A30 A(10,6,11) 120.0 116.4725 106.6559 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 105.0491 98.7188 118.7795 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -74.9509 -80.4995 -60.4616 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 179.9999 179.5965 -122.7293 estimate D2E/DX2 ! ! D4 D(7,1,2,8) -0.0001 0.3782 58.0297 estimate D2E/DX2 ! ! D5 D(12,1,2,3) 0.0 -0.7041 -1.5361 estimate D2E/DX2 ! ! D6 D(12,1,2,8) -180.0 -179.9225 179.2229 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 1.7517 0.0 0.0 estimate D2E/DX2 ! ! D8 D(2,1,6,10) -119.3367 -114.9449 -120.4189 estimate D2E/DX2 ! ! D9 D(2,1,6,11) 121.1657 122.1248 119.5738 estimate D2E/DX2 ! ! D10 D(7,1,6,5) -118.5385 -122.1248 -119.5738 estimate D2E/DX2 ! ! D11 D(7,1,6,10) 120.3731 122.9304 120.0072 estimate D2E/DX2 ! ! D12 D(7,1,6,11) 0.8756 0.0 0.0 estimate D2E/DX2 ! ! D13 D(12,1,6,5) 123.1425 114.9449 120.4189 estimate D2E/DX2 ! ! D14 D(12,1,6,10) 2.0541 0.0 0.0 estimate D2E/DX2 ! ! D15 D(12,1,6,11) -117.4435 -122.9304 -120.0072 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -96.1461 -118.7795 -98.7188 estimate D2E/DX2 ! ! D17 D(1,2,3,13) 180.0 122.7293 -179.5965 estimate D2E/DX2 ! ! D18 D(1,2,3,14) 0.0002 1.5361 0.7041 estimate D2E/DX2 ! ! D19 D(8,2,3,4) 83.8539 60.4616 80.4995 estimate D2E/DX2 ! ! D20 D(8,2,3,13) -0.0001 -58.0297 -0.3782 estimate D2E/DX2 ! ! D21 D(8,2,3,14) -179.9999 -179.2229 179.9225 estimate D2E/DX2 ! ! D22 D(2,3,4,5) 0.8367 0.0 0.0 estimate D2E/DX2 ! ! D23 D(2,3,4,15) 120.1169 120.4189 114.9449 estimate D2E/DX2 ! ! D24 D(2,3,4,16) -118.6721 -119.5738 -122.1248 estimate D2E/DX2 ! ! D25 D(13,3,4,5) 121.3218 119.5738 122.1248 estimate D2E/DX2 ! ! D26 D(13,3,4,15) -119.3979 -120.0072 -122.9304 estimate D2E/DX2 ! ! D27 D(13,3,4,16) 1.8131 0.0 0.0 estimate D2E/DX2 ! ! D28 D(14,3,4,5) -117.204 -120.4189 -114.9449 estimate D2E/DX2 ! ! D29 D(14,3,4,15) 2.0762 0.0 0.0 estimate D2E/DX2 ! ! D30 D(14,3,4,16) 123.2872 120.0072 122.9304 estimate D2E/DX2 ! ! D31 D(3,4,5,6) 89.3132 118.7795 98.7188 estimate D2E/DX2 ! ! D32 D(3,4,5,9) -90.6868 -60.4616 -80.4995 estimate D2E/DX2 ! ! D33 D(15,4,5,6) 0.0 -1.5361 -0.7041 estimate D2E/DX2 ! ! D34 D(15,4,5,9) -180.0 179.2229 -179.9225 estimate D2E/DX2 ! ! D35 D(16,4,5,6) 179.9999 -122.7293 179.5965 estimate D2E/DX2 ! ! D36 D(16,4,5,9) -0.0001 58.0297 0.3782 estimate D2E/DX2 ! ! D37 D(4,5,6,1) -79.7041 -98.7188 -118.7795 estimate D2E/DX2 ! ! D38 D(4,5,6,10) 0.0002 0.7041 1.5361 estimate D2E/DX2 ! ! D39 D(4,5,6,11) 180.0 -179.5965 122.7293 estimate D2E/DX2 ! ! D40 D(9,5,6,1) 100.2959 80.4995 60.4616 estimate D2E/DX2 ! ! D41 D(9,5,6,10) -179.9999 179.9225 -179.2229 estimate D2E/DX2 ! ! D42 D(9,5,6,11) -0.0001 -0.3782 -58.0297 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 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 -2.498036 -1.813275 0.727436 2 6 0 -1.509372 -1.480575 -0.137679 3 6 0 -0.213164 -1.571510 0.247213 4 6 0 -0.757299 0.521644 0.569627 5 6 0 -2.057858 0.552382 0.189932 6 6 0 -3.034199 0.299958 1.095254 7 1 0 -3.521459 -1.741475 0.423545 8 1 0 -1.752195 -1.146092 -1.124623 9 1 0 -2.313845 0.775953 -0.824655 10 1 0 -2.778212 0.076389 2.109842 11 1 0 -4.061057 0.324228 0.795466 12 1 0 -2.255213 -2.147758 1.714380 13 1 0 0.567436 -1.308827 -0.435839 14 1 0 0.029659 -1.905995 1.234156 15 1 0 -0.501312 0.298072 1.584214 16 1 0 0.013572 0.720943 -0.145172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355200 0.000000 3 C 2.347275 1.355200 0.000000 4 C 2.916661 2.252726 2.186624 0.000000 5 C 2.465563 2.130980 2.813733 1.355200 0.000000 6 C 2.210999 2.648682 3.489957 2.347275 1.355200 7 H 1.070000 2.105120 3.317347 3.575419 2.731022 8 H 2.105120 1.070000 2.105120 2.577138 2.169400 9 H 3.024402 2.492193 3.327513 2.105120 1.070000 10 H 2.358045 3.014206 3.572734 2.579651 2.105120 11 H 2.648883 3.261773 4.324429 3.317347 2.105120 12 H 1.070000 2.105120 2.579651 3.268013 3.107031 13 H 3.317347 2.105120 1.070000 2.473157 3.278393 14 H 2.579651 2.105120 1.070000 2.637107 3.389948 15 H 3.029647 2.672954 2.316450 1.070000 2.105120 16 H 3.673129 2.676957 2.336818 1.070000 2.105120 6 7 8 9 10 6 C 0.000000 7 H 2.203648 0.000000 8 H 2.943203 2.425200 0.000000 9 H 2.105120 3.058393 2.024768 0.000000 10 H 1.070000 2.588560 3.606789 3.052261 0.000000 11 H 1.070000 2.167168 3.343564 2.425200 1.853294 12 H 2.642243 1.853294 3.052261 3.872753 2.318782 13 H 4.231337 4.200570 2.425200 3.577606 4.426361 14 H 3.777929 3.646175 3.052261 4.113825 3.546944 15 H 2.579651 3.824682 3.314832 3.052261 2.347275 16 H 3.317347 4.345501 2.750105 2.425200 3.646175 11 12 13 14 15 11 H 0.000000 12 H 3.196277 0.000000 13 H 5.060230 3.646175 0.000000 14 H 4.679776 2.347275 1.853294 0.000000 15 H 3.646175 3.012507 2.793736 2.293989 0.000000 16 H 4.200570 4.103018 2.123963 2.967088 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.067287 1.495564 -0.098745 2 6 0 0.743641 0.604682 0.521974 3 6 0 1.767791 0.033101 -0.156981 4 6 0 0.128588 -1.408910 -0.279234 5 6 0 -0.867804 -0.783808 0.393833 6 6 0 -1.720450 0.036979 -0.266371 7 1 0 -0.875908 1.946855 0.437324 8 1 0 0.575291 0.352576 1.548132 9 1 0 -0.981298 -0.938312 1.446519 10 1 0 -1.606957 0.191482 -1.319057 11 1 0 -2.507152 0.530529 0.265050 12 1 0 0.101063 1.747670 -1.124903 13 1 0 2.408060 -0.670296 0.333108 14 1 0 1.936142 0.285209 -1.183139 15 1 0 0.242083 -1.254405 -1.331920 16 1 0 0.801797 -2.056962 0.242031 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3301074 3.9017474 2.6966062 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 238.5602121816 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.98D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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=4724899. 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(RHF) = -231.493300020 A.U. after 16 cycles NFock= 16 Conv=0.46D-08 -V/T= 1.9982 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17725 -11.17456 -11.16419 -11.15733 -11.14171 Alpha occ. eigenvalues -- -11.13187 -1.13887 -1.04326 -0.95452 -0.87557 Alpha occ. eigenvalues -- -0.79511 -0.72373 -0.68980 -0.63638 -0.61840 Alpha occ. eigenvalues -- -0.58241 -0.54697 -0.53560 -0.51670 -0.50619 Alpha occ. eigenvalues -- -0.48847 -0.28901 -0.24756 Alpha virt. eigenvalues -- 0.11610 0.18306 0.24238 0.26685 0.30149 Alpha virt. eigenvalues -- 0.33861 0.34264 0.35115 0.36226 0.36562 Alpha virt. eigenvalues -- 0.39810 0.43725 0.45475 0.49587 0.55578 Alpha virt. eigenvalues -- 0.58678 0.63216 0.83746 0.87891 0.93872 Alpha virt. eigenvalues -- 0.95560 0.97479 1.01656 1.03116 1.03928 Alpha virt. eigenvalues -- 1.07001 1.07987 1.13413 1.18401 1.22975 Alpha virt. eigenvalues -- 1.30262 1.31032 1.32691 1.33879 1.35225 Alpha virt. eigenvalues -- 1.37054 1.38731 1.40032 1.43653 1.45042 Alpha virt. eigenvalues -- 1.49710 1.58304 1.60257 1.74440 1.76115 Alpha virt. eigenvalues -- 1.85502 1.90673 2.07192 2.26749 2.58422 Alpha virt. eigenvalues -- 2.98844 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.493486 0.447388 -0.110863 -0.063606 -0.098655 0.016525 2 C 0.447388 5.678006 0.453865 -0.117709 -0.314090 -0.042801 3 C -0.110863 0.453865 5.347599 0.010372 -0.057233 -0.004552 4 C -0.063606 -0.117709 0.010372 5.499124 0.471759 -0.125314 5 C -0.098655 -0.314090 -0.057233 0.471759 5.723514 0.438629 6 C 0.016525 -0.042801 -0.004552 -0.125314 0.438629 5.324205 7 H 0.407093 -0.055910 0.003507 0.000843 -0.004888 -0.014667 8 H -0.031164 0.418233 -0.033371 -0.009945 -0.016136 0.000106 9 H 0.001793 -0.008476 0.000973 -0.035913 0.416299 -0.035328 10 H -0.013837 -0.000206 0.000080 0.002600 -0.056452 0.406884 11 H -0.007274 0.001798 -0.000038 0.003427 -0.054531 0.398967 12 H 0.413804 -0.064550 0.000564 0.001433 0.002643 -0.005458 13 H 0.003589 -0.054935 0.396295 -0.008977 0.001554 -0.000057 14 H 0.002043 -0.057291 0.405233 -0.006767 0.001316 0.000026 15 H 0.002946 -0.006081 -0.013564 0.405575 -0.055935 0.001330 16 H 0.000683 -0.003377 -0.012670 0.398281 -0.052466 0.003593 7 8 9 10 11 12 1 C 0.407093 -0.031164 0.001793 -0.013837 -0.007274 0.413804 2 C -0.055910 0.418233 -0.008476 -0.000206 0.001798 -0.064550 3 C 0.003507 -0.033371 0.000973 0.000080 -0.000038 0.000564 4 C 0.000843 -0.009945 -0.035913 0.002600 0.003427 0.001433 5 C -0.004888 -0.016136 0.416299 -0.056452 -0.054531 0.002643 6 C -0.014667 0.000106 -0.035328 0.406884 0.398967 -0.005458 7 H 0.467401 -0.001091 0.000070 -0.000507 -0.001527 -0.017080 8 H -0.001091 0.420648 -0.001238 0.000039 -0.000033 0.001728 9 H 0.000070 -0.001238 0.433254 0.001738 -0.001469 -0.000024 10 H -0.000507 0.000039 0.001738 0.439331 -0.016524 -0.000619 11 H -0.001527 -0.000033 -0.001469 -0.016524 0.455069 0.000086 12 H -0.017080 0.001728 -0.000024 -0.000619 0.000086 0.467939 13 H -0.000069 -0.000989 -0.000003 -0.000001 0.000000 0.000054 14 H 0.000032 0.001711 -0.000016 -0.000007 -0.000001 0.001881 15 H -0.000039 0.000299 0.001805 0.001557 0.000042 0.000049 16 H -0.000016 0.000597 -0.001435 0.000015 -0.000063 -0.000008 13 14 15 16 1 C 0.003589 0.002043 0.002946 0.000683 2 C -0.054935 -0.057291 -0.006081 -0.003377 3 C 0.396295 0.405233 -0.013564 -0.012670 4 C -0.008977 -0.006767 0.405575 0.398281 5 C 0.001554 0.001316 -0.055935 -0.052466 6 C -0.000057 0.000026 0.001330 0.003593 7 H -0.000069 0.000032 -0.000039 -0.000016 8 H -0.000989 0.001711 0.000299 0.000597 9 H -0.000003 -0.000016 0.001805 -0.001435 10 H -0.000001 -0.000007 0.001557 0.000015 11 H 0.000000 -0.000001 0.000042 -0.000063 12 H 0.000054 0.001881 0.000049 -0.000008 13 H 0.452385 -0.016591 0.000248 -0.001352 14 H -0.016591 0.441344 -0.000878 0.000410 15 H 0.000248 -0.000878 0.452780 -0.015678 16 H -0.001352 0.000410 -0.015678 0.459793 Mulliken charges: 1 1 C -0.463948 2 C -0.273864 3 C -0.386196 4 C -0.425180 5 C -0.345327 6 C -0.362088 7 H 0.216847 8 H 0.250605 9 H 0.227969 10 H 0.235909 11 H 0.222073 12 H 0.197557 13 H 0.228850 14 H 0.227554 15 H 0.225545 16 H 0.223695 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.049545 2 C -0.023259 3 C 0.070209 4 C 0.024060 5 C -0.117358 6 C 0.095893 Electronic spatial extent (au): = 539.0349 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2766 Y= -0.2962 Z= -0.0217 Tot= 0.4059 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.7402 YY= -44.8788 ZZ= -35.4584 XY= -5.5726 XZ= -1.3224 YZ= -1.8213 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9523 YY= -5.1864 ZZ= 4.2341 XY= -5.5726 XZ= -1.3224 YZ= -1.8213 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0957 YYY= -2.3051 ZZZ= -0.7891 XYY= 1.0945 XXY= 0.7065 XXZ= 0.1592 XZZ= 0.1283 YZZ= 0.0265 YYZ= 0.3294 XYZ= -1.8319 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -364.1233 YYYY= -305.4666 ZZZZ= -90.7550 XXXY= -24.4071 XXXZ= -6.8253 YYYX= -20.5363 YYYZ= -7.6144 ZZZX= -2.9722 ZZZY= -4.1621 XXYY= -111.2727 XXZZ= -74.7752 YYZZ= -62.0013 XXYZ= -3.0926 YYXZ= -2.0095 ZZXY= -2.0549 N-N= 2.385602121816D+02 E-N=-1.015752202609D+03 KE= 2.319160772243D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.027528746 -0.007123316 -0.003351909 2 6 0.009164376 -0.126438586 -0.014874871 3 6 -0.001464320 0.019320539 -0.010163065 4 6 0.025626481 0.009885661 -0.009462424 5 6 -0.011829037 0.122927586 0.027827918 6 6 0.002286125 -0.019905556 -0.009274820 7 1 -0.000899994 -0.020741112 -0.000877169 8 1 0.004091456 -0.005706597 -0.000368014 9 1 -0.001938588 0.002018875 -0.000490809 10 1 -0.005379365 0.013855694 0.004394978 11 1 -0.003007560 0.002444885 0.006457364 12 1 -0.003296675 -0.006241472 0.000070634 13 1 0.005491898 -0.010576193 0.001395684 14 1 0.003994058 -0.004062623 -0.001522159 15 1 0.002533964 0.015586623 0.002971365 16 1 0.002155929 0.014755593 0.007267297 ------------------------------------------------------------------- Cartesian Forces: Max 0.126438586 RMS 0.027574011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.080486938 RMS 0.020053474 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. ITU= 0 LST/QST climbing along tangent vector Eigenvalues --- 0.00815 0.01828 0.02681 0.02681 0.04050 Eigenvalues --- 0.04142 0.04390 0.05383 0.05646 0.05864 Eigenvalues --- 0.05993 0.06353 0.06779 0.07090 0.07465 Eigenvalues --- 0.07684 0.08072 0.08293 0.08748 0.09063 Eigenvalues --- 0.09919 0.10725 0.11225 0.13086 0.15996 Eigenvalues --- 0.16000 0.17207 0.22002 0.37227 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.46749 0.50328 Eigenvalues --- 0.53354 0.539291000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D11 D27 D26 D30 D29 1 0.23922 0.23526 0.23494 0.23460 0.23428 D12 D14 D15 D25 D28 1 0.23257 0.23157 0.22492 0.21652 0.21586 QST in optimization variable space. Eigenvectors 1 and 13 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.06061 -0.06061 -0.00273 0.06779 2 R2 -0.57559 0.57559 0.00049 0.01828 3 R3 0.00394 -0.00394 -0.00125 0.02681 4 R4 0.00284 -0.00284 0.00173 0.02681 5 R5 -0.03897 0.03897 0.00444 0.04050 6 R6 -0.00016 0.00016 0.02958 0.04142 7 R7 0.57159 -0.57159 -0.03055 0.04390 8 R8 -0.00428 0.00428 -0.00535 0.05383 9 R9 -0.00318 0.00318 -0.00116 0.05646 10 R10 -0.07059 0.07059 -0.00251 0.05864 11 R11 -0.00318 0.00318 0.05590 0.05993 12 R12 -0.00428 0.00428 -0.00131 0.06353 13 R13 0.04727 -0.04727 -0.00057 0.00815 14 R14 -0.00016 0.00016 -0.00311 0.07090 15 R15 0.00284 -0.00284 -0.01212 0.07465 16 R16 0.00394 -0.00394 -0.00305 0.07684 17 A1 0.12389 -0.12389 0.01243 0.08072 18 A2 0.01731 -0.01731 -0.00112 0.08293 19 A3 -0.01089 0.01089 -0.00369 0.08748 20 A4 0.02398 -0.02398 -0.01047 0.09063 21 A5 0.00210 -0.00210 -0.00931 0.09919 22 A6 -0.00642 0.00642 -0.01344 0.10725 23 A7 0.01127 -0.01127 -0.02571 0.11225 24 A8 -0.01527 0.01527 0.02257 0.13086 25 A9 0.00400 -0.00400 0.00098 0.15996 26 A10 -0.09205 0.09205 0.00255 0.16000 27 A11 -0.01067 0.01067 -0.03769 0.17207 28 A12 -0.00117 0.00117 0.01380 0.22002 29 A13 -0.04172 0.04172 -0.00018 0.37227 30 A14 -0.01141 0.01141 0.00031 0.37230 31 A15 0.01184 -0.01184 -0.00008 0.37230 32 A16 -0.13256 0.13256 -0.00068 0.37230 33 A17 0.00448 -0.00448 -0.00103 0.37230 34 A18 -0.02954 0.02954 0.00047 0.37230 35 A19 -0.01301 0.01301 0.00049 0.37230 36 A20 0.01079 -0.01079 0.00063 0.37230 37 A21 0.00222 -0.00222 0.00047 0.37230 38 A22 -0.01348 0.01348 0.00041 0.37230 39 A23 0.01637 -0.01637 0.00522 0.46749 40 A24 -0.00289 0.00289 -0.01001 0.50328 41 A25 0.10588 -0.10588 0.00001 0.53354 42 A26 -0.00338 0.00338 0.01479 0.53929 43 A27 0.04481 -0.04481 0.000001000.00000 44 A28 0.02102 -0.02102 0.000001000.00000 45 A29 -0.01603 0.01603 0.000001000.00000 46 A30 -0.00500 0.00500 0.000001000.00000 47 D1 0.07675 -0.07675 0.000001000.00000 48 D2 0.07198 -0.07198 0.000001000.00000 49 D3 0.17519 -0.17519 0.000001000.00000 50 D4 0.17042 -0.17042 0.000001000.00000 51 D5 0.00084 -0.00084 0.000001000.00000 52 D6 -0.00393 0.00393 0.000001000.00000 53 D7 -0.01135 0.01135 0.000001000.00000 54 D8 -0.01413 0.01413 0.000001000.00000 55 D9 -0.00860 0.00860 0.000001000.00000 56 D10 0.00630 -0.00630 0.000001000.00000 57 D11 0.00352 -0.00352 0.000001000.00000 58 D12 0.00905 -0.00905 0.000001000.00000 59 D13 0.01108 -0.01108 0.000001000.00000 60 D14 0.00830 -0.00830 0.000001000.00000 61 D15 0.01383 -0.01383 0.000001000.00000 62 D16 0.06350 -0.06350 0.000001000.00000 63 D17 0.16620 -0.16620 0.000001000.00000 64 D18 -0.00043 0.00043 0.000001000.00000 65 D19 0.06827 -0.06827 0.000001000.00000 66 D20 0.17098 -0.17098 0.000001000.00000 67 D21 0.00434 -0.00434 0.000001000.00000 68 D22 0.00025 -0.00025 0.000001000.00000 69 D23 -0.01061 0.01061 0.000001000.00000 70 D24 -0.00323 0.00323 0.000001000.00000 71 D25 0.01145 -0.01145 0.000001000.00000 72 D26 0.00059 -0.00059 0.000001000.00000 73 D27 0.00797 -0.00797 0.000001000.00000 74 D28 0.00961 -0.00961 0.000001000.00000 75 D29 -0.00124 0.00124 0.000001000.00000 76 D30 0.00614 -0.00614 0.000001000.00000 77 D31 -0.06831 0.06831 0.000001000.00000 78 D32 -0.06468 0.06468 0.000001000.00000 79 D33 0.00545 -0.00545 0.000001000.00000 80 D34 0.00907 -0.00907 0.000001000.00000 81 D35 -0.17749 0.17749 0.000001000.00000 82 D36 -0.17387 0.17387 0.000001000.00000 83 D37 -0.05172 0.05172 0.000001000.00000 84 D38 0.00400 -0.00400 0.000001000.00000 85 D39 -0.16360 0.16360 0.000001000.00000 86 D40 -0.05535 0.05535 0.000001000.00000 87 D41 0.00038 -0.00038 0.000001000.00000 88 D42 -0.16722 0.16722 0.000001000.00000 RFO step: Lambda0=6.790180374D-02 Lambda=-6.20011124D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.014 Iteration 1 RMS(Cart)= 0.03440878 RMS(Int)= 0.00085162 Iteration 2 RMS(Cart)= 0.00133419 RMS(Int)= 0.00022952 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00022952 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56096 0.01841 0.00000 -0.02105 -0.02105 2.53991 R2 4.17818 0.07632 0.00000 0.20605 0.20605 4.38423 R3 2.02201 -0.00028 0.00000 -0.00138 -0.00138 2.02062 R4 2.02201 0.00127 0.00000 -0.00097 -0.00097 2.02103 R5 2.56096 0.00293 0.00000 0.01372 0.01369 2.57465 R6 2.02201 -0.00237 0.00000 0.00002 0.00002 2.02202 R7 4.13212 0.08049 0.00000 -0.19559 -0.19559 3.93653 R8 2.02201 0.00052 0.00000 0.00151 0.00151 2.02351 R9 2.02201 0.00077 0.00000 0.00113 0.00113 2.02313 R10 2.56096 0.02621 0.00000 0.02499 0.02502 2.58598 R11 2.02201 0.00017 0.00000 0.00112 0.00112 2.02312 R12 2.02201 -0.00055 0.00000 0.00149 0.00149 2.02350 R13 2.56096 0.01121 0.00000 -0.01638 -0.01639 2.54457 R14 2.02201 0.00135 0.00000 0.00008 0.00008 2.02208 R15 2.02201 -0.00001 0.00000 -0.00099 -0.00099 2.02101 R16 2.02201 0.00113 0.00000 -0.00136 -0.00136 2.02065 A1 1.61928 0.00148 0.00000 -0.04294 -0.04293 1.57635 A2 2.09440 0.00112 0.00000 -0.00597 -0.00671 2.08769 A3 2.09440 0.00462 0.00000 0.00388 0.00334 2.09773 A4 1.31932 0.03499 0.00000 -0.00708 -0.00711 1.31221 A5 1.77253 -0.02204 0.00000 -0.00149 -0.00156 1.77097 A6 2.09440 -0.00574 0.00000 0.00209 0.00182 2.09621 A7 2.09440 0.02996 0.00000 -0.00316 -0.00309 2.09131 A8 2.09440 -0.01147 0.00000 0.00506 0.00503 2.09942 A9 2.09440 -0.01849 0.00000 -0.00191 -0.00194 2.09245 A10 1.30739 0.04891 0.00000 0.03422 0.03412 1.34151 A11 2.09440 0.01190 0.00000 0.00405 0.00328 2.09768 A12 2.09440 -0.00996 0.00000 0.00027 -0.00019 2.09420 A13 1.61147 -0.00094 0.00000 0.01482 0.01484 1.62632 A14 1.79231 -0.02459 0.00000 0.00325 0.00323 1.79555 A15 2.09440 -0.00194 0.00000 -0.00433 -0.00464 2.08975 A16 1.79181 -0.00758 0.00000 0.04669 0.04676 1.83857 A17 1.45077 -0.00983 0.00000 -0.00184 -0.00200 1.44878 A18 1.47115 0.03153 0.00000 0.01142 0.01142 1.48257 A19 2.09440 0.00642 0.00000 0.00466 0.00407 2.09846 A20 2.09440 -0.00523 0.00000 -0.00375 -0.00467 2.08972 A21 2.09440 -0.00119 0.00000 -0.00091 -0.00124 2.09315 A22 2.09440 0.01671 0.00000 0.00514 0.00505 2.09944 A23 2.09440 -0.00676 0.00000 -0.00589 -0.00585 2.08855 A24 2.09440 -0.00995 0.00000 0.00075 0.00080 2.09519 A25 1.46277 0.04236 0.00000 -0.03528 -0.03535 1.42742 A26 1.47065 -0.01251 0.00000 0.00090 0.00086 1.47152 A27 1.78011 -0.00778 0.00000 -0.01577 -0.01568 1.76443 A28 2.09440 0.00156 0.00000 -0.00729 -0.00771 2.08668 A29 2.09440 0.00136 0.00000 0.00572 0.00499 2.09939 A30 2.09440 -0.00292 0.00000 0.00156 0.00131 2.09570 D1 1.83345 -0.04967 0.00000 -0.02937 -0.02942 1.80404 D2 -1.30814 -0.02821 0.00000 -0.02637 -0.02641 -1.33455 D3 3.14159 -0.00835 0.00000 -0.06206 -0.06202 3.07957 D4 0.00000 0.01311 0.00000 -0.05906 -0.05901 -0.05901 D5 0.00000 -0.02567 0.00000 -0.00219 -0.00221 -0.00221 D6 -3.14159 -0.00421 0.00000 0.00081 0.00080 -3.14079 D7 0.03057 -0.00763 0.00000 0.00359 0.00345 0.03402 D8 -2.08282 -0.00384 0.00000 0.00477 0.00472 -2.07809 D9 2.11474 0.00153 0.00000 0.00307 0.00325 2.11799 D10 -2.06889 -0.00511 0.00000 -0.00244 -0.00274 -2.07163 D11 2.10091 -0.00131 0.00000 -0.00127 -0.00146 2.09944 D12 0.01528 0.00406 0.00000 -0.00297 -0.00294 0.01234 D13 2.14924 -0.00645 0.00000 -0.00422 -0.00427 2.14497 D14 0.03585 -0.00265 0.00000 -0.00304 -0.00299 0.03286 D15 -2.04978 0.00272 0.00000 -0.00474 -0.00447 -2.05425 D16 -1.67807 0.02648 0.00000 -0.02064 -0.02064 -1.69870 D17 3.14159 0.00176 0.00000 -0.05797 -0.05800 3.08359 D18 0.00000 0.02668 0.00000 0.00199 0.00199 0.00200 D19 1.46353 0.00502 0.00000 -0.02364 -0.02363 1.43989 D20 0.00000 -0.01970 0.00000 -0.06097 -0.06100 -0.06100 D21 -3.14159 0.00523 0.00000 -0.00101 -0.00100 3.14060 D22 0.01460 -0.00828 0.00000 -0.00018 -0.00014 0.01446 D23 2.09644 -0.00348 0.00000 0.00368 0.00366 2.10010 D24 -2.07122 -0.00918 0.00000 0.00078 0.00049 -2.07073 D25 2.11747 -0.00107 0.00000 -0.00406 -0.00378 2.11369 D26 -2.08389 0.00374 0.00000 -0.00020 0.00002 -2.08386 D27 0.03164 -0.00197 0.00000 -0.00310 -0.00315 0.02849 D28 -2.04560 -0.00793 0.00000 -0.00368 -0.00360 -2.04920 D29 0.03624 -0.00312 0.00000 0.00018 0.00020 0.03644 D30 2.15177 -0.00883 0.00000 -0.00272 -0.00298 2.14879 D31 1.55881 -0.04416 0.00000 0.02166 0.02174 1.58055 D32 -1.58278 -0.02123 0.00000 0.02184 0.02191 -1.56087 D33 0.00000 -0.02965 0.00000 -0.00403 -0.00406 -0.00406 D34 -3.14159 -0.00672 0.00000 -0.00385 -0.00389 3.13771 D35 3.14159 -0.01264 0.00000 0.06133 0.06126 -3.08034 D36 0.00000 0.01030 0.00000 0.06151 0.06143 0.06143 D37 -1.39110 0.01963 0.00000 0.01943 0.01930 -1.37180 D38 0.00000 0.03029 0.00000 0.00066 0.00070 0.00070 D39 3.14159 0.00461 0.00000 0.05767 0.05769 -3.08391 D40 1.75049 -0.00330 0.00000 0.01925 0.01913 1.76962 D41 -3.14159 0.00736 0.00000 0.00048 0.00053 -3.14106 D42 0.00000 -0.01832 0.00000 0.05749 0.05752 0.05751 Item Value Threshold Converged? Maximum Force 0.080487 0.000450 NO RMS Force 0.020053 0.000300 NO Maximum Displacement 0.101982 0.001800 NO RMS Displacement 0.034980 0.001200 NO Predicted change in Energy= 3.365801D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.489918 -1.866187 0.711321 2 6 0 -1.520020 -1.485052 -0.137524 3 6 0 -0.217725 -1.521714 0.261148 4 6 0 -0.749852 0.469322 0.564476 5 6 0 -2.064405 0.553300 0.193633 6 6 0 -3.039871 0.353924 1.100195 7 1 0 -3.514025 -1.782323 0.415508 8 1 0 -1.766580 -1.150563 -1.123549 9 1 0 -2.314795 0.778409 -0.822053 10 1 0 -2.780774 0.129873 2.113332 11 1 0 -4.066043 0.367339 0.799943 12 1 0 -2.241780 -2.199556 1.696761 13 1 0 0.563294 -1.270324 -0.426905 14 1 0 0.030717 -1.855239 1.247664 15 1 0 -0.489019 0.248141 1.578976 16 1 0 0.018241 0.684713 -0.149826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344062 0.000000 3 C 2.341832 1.362445 0.000000 4 C 2.916161 2.214846 2.083121 0.000000 5 C 2.510574 2.135626 2.778573 1.368439 0.000000 6 C 2.320036 2.687700 3.490921 2.354676 1.346529 7 H 1.069268 2.090520 3.310187 3.568298 2.757855 8 H 2.098114 1.070009 2.110472 2.550921 2.174125 9 H 3.061992 2.494695 3.295693 2.113539 1.070041 10 H 2.456520 3.043655 3.567568 2.576591 2.092300 11 H 2.735080 3.285183 4.320691 3.326104 2.099702 12 H 1.069485 2.096677 2.572402 3.260495 3.141508 13 H 3.312509 2.114249 1.070797 2.394485 3.258140 14 H 2.577088 2.112006 1.070595 2.545509 3.361782 15 H 3.037566 2.648263 2.223209 1.070590 2.119938 16 H 3.679610 2.659752 2.256746 1.070788 2.114863 6 7 8 9 10 6 C 0.000000 7 H 2.292853 0.000000 8 H 2.971497 2.412755 0.000000 9 H 2.097847 3.086594 2.027899 0.000000 10 H 1.069474 2.660218 3.625673 3.042075 0.000000 11 H 1.069280 2.252457 3.360265 2.422132 1.852915 12 H 2.741004 1.853186 3.046367 3.901029 2.426991 13 H 4.237100 4.194799 2.434742 3.554834 4.426754 14 H 3.785586 3.641840 3.057695 4.089163 3.548878 15 H 2.597550 3.824540 3.300330 3.062610 2.356197 16 H 3.320244 4.345432 2.738971 2.429757 3.642006 11 12 13 14 15 11 H 0.000000 12 H 3.274319 0.000000 13 H 5.061409 3.638939 0.000000 14 H 4.682280 2.341898 1.852011 0.000000 15 H 3.662813 3.012851 2.727023 2.191826 0.000000 16 H 4.205254 4.103241 2.048420 2.899050 1.853824 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013020 1.532538 -0.098423 2 6 0 0.742210 0.609851 0.521884 3 6 0 1.735500 -0.023995 -0.162126 4 6 0 0.152530 -1.374050 -0.266759 5 6 0 -0.882361 -0.770537 0.394603 6 6 0 -1.753469 0.008561 -0.274215 7 1 0 -0.827895 1.986622 0.424186 8 1 0 0.564828 0.369266 1.549295 9 1 0 -0.996890 -0.920357 1.447896 10 1 0 -1.631923 0.152557 -1.326957 11 1 0 -2.530590 0.522281 0.250698 12 1 0 0.165151 1.771278 -1.125582 13 1 0 2.374941 -0.720972 0.339816 14 1 0 1.913780 0.214814 -1.190407 15 1 0 0.273630 -1.233263 -1.321120 16 1 0 0.806628 -2.036428 0.262389 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3251684 3.8935609 2.6917355 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 238.5280878462 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.06D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aac211\3rdyearlab\physical\chair and boat\boat HF QST3 2_alix.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 0.003383 0.001418 0.004666 Ang= 0.68 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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=4724882. 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(RHF) = -231.497433034 A.U. after 14 cycles NFock= 14 Conv=0.34D-08 -V/T= 1.9982 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 -0.012814163 -0.019057360 -0.015256596 2 6 -0.017935566 -0.134398780 -0.013249403 3 6 0.010591571 0.040948732 -0.004308866 4 6 0.049222278 -0.011528202 -0.005807470 5 6 -0.036070362 0.110394049 0.032075662 6 6 0.008590756 0.001496174 -0.016990576 7 1 -0.002016088 -0.013971510 0.001812812 8 1 0.003937540 -0.005220763 -0.000567548 9 1 -0.001633900 0.002040067 -0.000548688 10 1 -0.005597855 0.007734500 0.003716331 11 1 -0.003458346 0.002912663 0.005920420 12 1 -0.003436648 -0.005056955 0.001475990 13 1 0.005160609 -0.013913929 0.000958217 14 1 0.003514287 -0.006201246 -0.002863716 15 1 0.000858737 0.022722833 0.004615651 16 1 0.001087150 0.021099728 0.009017781 ------------------------------------------------------------------- Cartesian Forces: Max 0.134398780 RMS 0.029010746 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.082207972 RMS 0.020270589 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 ITU= 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.05278 0.00811 0.01819 0.02638 0.02681 Eigenvalues --- 0.03950 0.04149 0.04414 0.05294 0.05655 Eigenvalues --- 0.05762 0.05991 0.06196 0.06886 0.07300 Eigenvalues --- 0.07722 0.08086 0.08460 0.08717 0.09167 Eigenvalues --- 0.09828 0.10904 0.11123 0.13111 0.15996 Eigenvalues --- 0.15999 0.17263 0.21960 0.37223 0.37229 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.46618 0.47144 Eigenvalues --- 0.50368 0.539041000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 D35 D36 D20 1 0.59622 -0.54240 0.20089 0.19831 -0.19709 D17 D3 D4 D42 D39 1 -0.19168 -0.14769 -0.14222 0.13975 0.13715 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05351 -0.05351 0.02026 -0.05278 2 R2 -0.59622 0.59622 -0.00108 0.00811 3 R3 0.00167 -0.00167 0.00013 0.01819 4 R4 0.00058 -0.00058 -0.00087 0.02638 5 R5 -0.04563 0.04563 -0.00125 0.02681 6 R6 -0.00227 0.00227 -0.00193 0.03950 7 R7 0.54240 -0.54240 0.02922 0.04149 8 R8 -0.00650 0.00650 -0.03004 0.04414 9 R9 -0.00540 0.00540 0.00024 0.05294 10 R10 -0.07578 0.07578 -0.00308 0.05655 11 R11 -0.00540 0.00540 0.03021 0.05762 12 R12 -0.00650 0.00650 0.04164 0.05991 13 R13 0.04105 -0.04105 -0.01882 0.06196 14 R14 -0.00227 0.00227 0.00106 0.06886 15 R15 0.00058 -0.00058 -0.01231 0.07300 16 R16 0.00167 -0.00167 0.00048 0.07722 17 A1 0.13462 -0.13462 0.00626 0.08086 18 A2 0.01955 -0.01955 -0.00296 0.08460 19 A3 -0.00738 0.00738 -0.00567 0.08717 20 A4 -0.00224 0.00224 0.00795 0.09167 21 A5 -0.00679 0.00679 -0.00288 0.09828 22 A6 -0.00458 0.00458 -0.01884 0.10904 23 A7 0.00654 -0.00654 -0.02518 0.11123 24 A8 -0.01286 0.01286 -0.01916 0.13111 25 A9 0.00633 -0.00633 0.00074 0.15996 26 A10 -0.09707 0.09707 0.00220 0.15999 27 A11 -0.00901 0.00901 -0.04011 0.17263 28 A12 0.00107 -0.00107 0.01414 0.21960 29 A13 -0.05206 0.05206 -0.00073 0.37223 30 A14 -0.01952 0.01952 -0.00049 0.37229 31 A15 0.01796 -0.01796 0.00020 0.37230 32 A16 -0.10986 0.10986 0.00016 0.37230 33 A17 -0.02123 0.02123 -0.00006 0.37230 34 A18 -0.04768 0.04768 -0.00088 0.37230 35 A19 -0.00669 0.00669 0.00115 0.37230 36 A20 0.01682 -0.01682 0.00035 0.37230 37 A21 0.00162 -0.00162 -0.00012 0.37230 38 A22 -0.01904 0.01904 0.00088 0.37231 39 A23 0.01910 -0.01910 0.01281 0.46618 40 A24 -0.00006 0.00006 0.01418 0.47144 41 A25 0.10942 -0.10942 0.00893 0.50368 42 A26 -0.02877 0.02877 0.01548 0.53904 43 A27 0.04216 -0.04216 0.000001000.00000 44 A28 0.02063 -0.02063 0.000001000.00000 45 A29 -0.01303 0.01303 0.000001000.00000 46 A30 -0.00071 0.00071 0.000001000.00000 47 D1 0.07380 -0.07380 0.000001000.00000 48 D2 0.06833 -0.06833 0.000001000.00000 49 D3 0.14769 -0.14769 0.000001000.00000 50 D4 0.14222 -0.14222 0.000001000.00000 51 D5 0.00207 -0.00207 0.000001000.00000 52 D6 -0.00340 0.00340 0.000001000.00000 53 D7 -0.00982 0.00982 0.000001000.00000 54 D8 -0.01543 0.01543 0.000001000.00000 55 D9 -0.00971 0.00971 0.000001000.00000 56 D10 0.01036 -0.01036 0.000001000.00000 57 D11 0.00475 -0.00475 0.000001000.00000 58 D12 0.01046 -0.01046 0.000001000.00000 59 D13 0.01402 -0.01402 0.000001000.00000 60 D14 0.00841 -0.00841 0.000001000.00000 61 D15 0.01412 -0.01412 0.000001000.00000 62 D16 0.07406 -0.07406 0.000001000.00000 63 D17 0.19168 -0.19168 0.000001000.00000 64 D18 -0.00239 0.00239 0.000001000.00000 65 D19 0.07948 -0.07948 0.000001000.00000 66 D20 0.19709 -0.19709 0.000001000.00000 67 D21 0.00302 -0.00302 0.000001000.00000 68 D22 0.00173 -0.00173 0.000001000.00000 69 D23 -0.01200 0.01200 0.000001000.00000 70 D24 0.00278 -0.00278 0.000001000.00000 71 D25 0.01182 -0.01182 0.000001000.00000 72 D26 -0.00191 0.00191 0.000001000.00000 73 D27 0.01286 -0.01286 0.000001000.00000 74 D28 0.01087 -0.01087 0.000001000.00000 75 D29 -0.00286 0.00286 0.000001000.00000 76 D30 0.01191 -0.01191 0.000001000.00000 77 D31 -0.08484 0.08484 0.000001000.00000 78 D32 -0.08226 0.08226 0.000001000.00000 79 D33 0.00679 -0.00679 0.000001000.00000 80 D34 0.00938 -0.00938 0.000001000.00000 81 D35 -0.20089 0.20089 0.000001000.00000 82 D36 -0.19831 0.19831 0.000001000.00000 83 D37 -0.02514 0.02514 0.000001000.00000 84 D38 0.00202 -0.00202 0.000001000.00000 85 D39 -0.13715 0.13715 0.000001000.00000 86 D40 -0.02774 0.02774 0.000001000.00000 87 D41 -0.00057 0.00057 0.000001000.00000 88 D42 -0.13975 0.13975 0.000001000.00000 RFO step: Lambda0=6.882861618D-03 Lambda=-6.07915657D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.509 Iteration 1 RMS(Cart)= 0.05991988 RMS(Int)= 0.00631477 Iteration 2 RMS(Cart)= 0.00867865 RMS(Int)= 0.00055975 Iteration 3 RMS(Cart)= 0.00001913 RMS(Int)= 0.00055965 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00055965 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53991 0.00396 0.00000 0.01038 0.00970 2.54961 R2 4.38423 0.08221 0.00000 0.04919 0.04889 4.43313 R3 2.02062 0.00033 0.00000 0.00051 0.00051 2.02113 R4 2.02103 0.00214 0.00000 0.00136 0.00136 2.02240 R5 2.57465 0.02358 0.00000 0.00392 0.00371 2.57835 R6 2.02202 -0.00202 0.00000 -0.00160 -0.00160 2.02042 R7 3.93653 0.06979 0.00000 0.25945 0.25975 4.19628 R8 2.02351 -0.00012 0.00000 -0.00126 -0.00126 2.02225 R9 2.02313 0.00011 0.00000 -0.00092 -0.00092 2.02221 R10 2.58598 0.04443 0.00000 0.00282 0.00306 2.58903 R11 2.02312 -0.00011 0.00000 -0.00105 -0.00105 2.02207 R12 2.02350 -0.00099 0.00000 -0.00177 -0.00177 2.02172 R13 2.54457 -0.00619 0.00000 0.00606 0.00675 2.55132 R14 2.02208 0.00133 0.00000 0.00037 0.00037 2.02245 R15 2.02101 0.00054 0.00000 0.00043 0.00043 2.02144 R16 2.02065 0.00169 0.00000 0.00130 0.00130 2.02195 A1 1.57635 -0.00014 0.00000 0.04203 0.04037 1.61673 A2 2.08769 0.00073 0.00000 0.00670 0.00494 2.09262 A3 2.09773 0.00589 0.00000 0.00360 0.00360 2.10133 A4 1.31221 0.03148 0.00000 0.04116 0.04204 1.35425 A5 1.77097 -0.02236 0.00000 -0.03002 -0.02980 1.74117 A6 2.09621 -0.00603 0.00000 -0.00705 -0.00699 2.08922 A7 2.09131 0.03062 0.00000 0.03098 0.03010 2.12141 A8 2.09942 -0.01212 0.00000 -0.01371 -0.01380 2.08562 A9 2.09245 -0.01856 0.00000 -0.01740 -0.01749 2.07496 A10 1.34151 0.05273 0.00000 0.05775 0.05672 1.39823 A11 2.09768 0.01179 0.00000 0.00949 0.00893 2.10660 A12 2.09420 -0.01196 0.00000 -0.00806 -0.00750 2.08670 A13 1.62632 -0.00035 0.00000 -0.00193 -0.00158 1.62474 A14 1.79555 -0.02495 0.00000 -0.03005 -0.02991 1.76563 A15 2.08975 -0.00137 0.00000 -0.00286 -0.00317 2.08658 A16 1.83857 -0.01037 0.00000 -0.01655 -0.01706 1.82151 A17 1.44878 -0.00300 0.00000 -0.00254 -0.00200 1.44677 A18 1.48257 0.03460 0.00000 0.03383 0.03368 1.51625 A19 2.09846 0.00527 0.00000 0.00020 -0.00001 2.09845 A20 2.08972 -0.00679 0.00000 0.00261 0.00284 2.09256 A21 2.09315 0.00011 0.00000 -0.00386 -0.00402 2.08914 A22 2.09944 0.01693 0.00000 0.01135 0.01199 2.11144 A23 2.08855 -0.00709 0.00000 -0.00223 -0.00305 2.08549 A24 2.09519 -0.00985 0.00000 -0.00913 -0.00990 2.08529 A25 1.42742 0.03976 0.00000 0.08292 0.08284 1.51027 A26 1.47152 -0.01371 0.00000 -0.02021 -0.02078 1.45074 A27 1.76443 -0.00758 0.00000 0.00845 0.00850 1.77293 A28 2.08668 0.00151 0.00000 0.00822 0.00790 2.09458 A29 2.09939 0.00281 0.00000 0.00281 0.00066 2.10005 A30 2.09570 -0.00326 0.00000 -0.00701 -0.00740 2.08830 D1 1.80404 -0.05019 0.00000 -0.07651 -0.07714 1.72690 D2 -1.33455 -0.02752 0.00000 -0.02686 -0.02706 -1.36161 D3 3.07957 -0.01380 0.00000 -0.00488 -0.00542 3.07415 D4 -0.05901 0.00887 0.00000 0.04477 0.04466 -0.01435 D5 -0.00221 -0.02489 0.00000 -0.06723 -0.06734 -0.06955 D6 -3.14079 -0.00222 0.00000 -0.01758 -0.01726 3.12513 D7 0.03402 -0.00922 0.00000 -0.01831 -0.01746 0.01656 D8 -2.07809 -0.00584 0.00000 -0.01457 -0.01368 -2.09177 D9 2.11799 -0.00022 0.00000 -0.00399 -0.00251 2.11547 D10 -2.07163 -0.00530 0.00000 -0.00635 -0.00714 -2.07877 D11 2.09944 -0.00191 0.00000 -0.00261 -0.00336 2.09608 D12 0.01234 0.00370 0.00000 0.00798 0.00780 0.02014 D13 2.14497 -0.00606 0.00000 -0.00837 -0.00856 2.13641 D14 0.03286 -0.00268 0.00000 -0.00463 -0.00477 0.02808 D15 -2.05425 0.00294 0.00000 0.00595 0.00639 -2.04786 D16 -1.69870 0.02744 0.00000 0.07450 0.07515 -1.62356 D17 3.08359 -0.00052 0.00000 0.04478 0.04509 3.12868 D18 0.00200 0.02934 0.00000 0.07261 0.07267 0.07467 D19 1.43989 0.00486 0.00000 0.02506 0.02537 1.46526 D20 -0.06100 -0.02309 0.00000 -0.00466 -0.00468 -0.06568 D21 3.14060 0.00677 0.00000 0.02317 0.02289 -3.11970 D22 0.01446 -0.00939 0.00000 -0.00543 -0.00560 0.00886 D23 2.10010 -0.00481 0.00000 -0.00608 -0.00622 2.09387 D24 -2.07073 -0.01095 0.00000 -0.01623 -0.01628 -2.08702 D25 2.11369 -0.00096 0.00000 0.00064 0.00066 2.11435 D26 -2.08386 0.00362 0.00000 -0.00001 0.00004 -2.08382 D27 0.02849 -0.00252 0.00000 -0.01015 -0.01002 0.01847 D28 -2.04920 -0.00762 0.00000 -0.00910 -0.00886 -2.05806 D29 0.03644 -0.00304 0.00000 -0.00975 -0.00948 0.02696 D30 2.14879 -0.00919 0.00000 -0.01990 -0.01954 2.12925 D31 1.58055 -0.04006 0.00000 -0.09204 -0.09154 1.48901 D32 -1.56087 -0.02020 0.00000 -0.04501 -0.04436 -1.60524 D33 -0.00406 -0.03189 0.00000 -0.07936 -0.07918 -0.08323 D34 3.13771 -0.01204 0.00000 -0.03232 -0.03200 3.10570 D35 -3.08034 -0.00699 0.00000 -0.06065 -0.06062 -3.14096 D36 0.06143 0.01286 0.00000 -0.01362 -0.01345 0.04798 D37 -1.37180 0.01661 0.00000 0.03846 0.03923 -1.33257 D38 0.00070 0.02421 0.00000 0.06285 0.06307 0.06377 D39 -3.08391 0.00294 0.00000 -0.01837 -0.01833 -3.10224 D40 1.76962 -0.00332 0.00000 -0.00876 -0.00794 1.76168 D41 -3.14106 0.00428 0.00000 0.01564 0.01590 -3.12516 D42 0.05751 -0.01699 0.00000 -0.06559 -0.06550 -0.00798 Item Value Threshold Converged? Maximum Force 0.082208 0.000450 NO RMS Force 0.020271 0.000300 NO Maximum Displacement 0.283960 0.001800 NO RMS Displacement 0.066026 0.001200 NO Predicted change in Energy=-5.517317D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.509957 -1.901975 0.715510 2 6 0 -1.519452 -1.589231 -0.145543 3 6 0 -0.212409 -1.572348 0.245558 4 6 0 -0.736706 0.560069 0.575502 5 6 0 -2.056147 0.645165 0.216489 6 6 0 -3.036298 0.351992 1.097471 7 1 0 -3.529718 -1.847080 0.397737 8 1 0 -1.763016 -1.300829 -1.145847 9 1 0 -2.312724 0.906162 -0.789222 10 1 0 -2.790361 0.104708 2.108721 11 1 0 -4.062213 0.387143 0.795644 12 1 0 -2.281845 -2.207044 1.715630 13 1 0 0.563483 -1.333768 -0.451760 14 1 0 0.045645 -1.878207 1.238024 15 1 0 -0.466793 0.332307 1.585571 16 1 0 0.025959 0.796999 -0.136387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349194 0.000000 3 C 2.368172 1.364406 0.000000 4 C 3.037381 2.398350 2.220574 0.000000 5 C 2.634936 2.326292 2.884021 1.370057 0.000000 6 C 2.345910 2.759393 3.521816 2.367250 1.350102 7 H 1.069535 2.098288 3.332143 3.691461 2.900957 8 H 2.093789 1.069162 2.100979 2.734830 2.393487 9 H 3.191983 2.696403 3.409561 2.113312 1.070237 10 H 2.458950 3.092950 3.595792 2.603001 2.100406 11 H 2.766944 3.355223 4.354674 3.337269 2.103877 12 H 1.070207 2.104021 2.616585 3.368125 3.230087 13 H 3.336377 2.120765 1.070131 2.516421 3.350402 14 H 2.608580 2.108860 1.070107 2.645032 3.439254 15 H 3.150165 2.792338 2.342660 1.070032 2.120923 16 H 3.800139 2.842968 2.411743 1.069850 2.117248 6 7 8 9 10 6 C 0.000000 7 H 2.359875 0.000000 8 H 3.063583 2.408792 0.000000 9 H 2.095299 3.235783 2.302210 0.000000 10 H 1.069701 2.698813 3.690960 3.044428 0.000000 11 H 1.069970 2.331015 3.450354 2.417001 1.849743 12 H 2.738610 1.850299 3.046057 3.995910 2.399439 13 H 4.266184 4.211820 2.428052 3.661111 4.457975 14 H 3.806825 3.672911 3.047533 4.174247 3.568332 15 H 2.615528 3.942358 3.436273 3.062094 2.392583 16 H 3.331345 4.463102 2.936038 2.430545 3.667619 11 12 13 14 15 11 H 0.000000 12 H 3.278093 0.000000 13 H 5.090640 3.681859 0.000000 14 H 4.711900 2.398636 1.849307 0.000000 15 H 3.681581 3.124041 2.826304 2.295594 0.000000 16 H 4.213053 4.216658 2.220036 3.007676 1.850374 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.203798 1.558568 -0.119509 2 6 0 0.893304 0.585375 0.511205 3 6 0 1.752935 -0.232111 -0.162855 4 6 0 -0.094198 -1.461064 -0.256267 5 6 0 -1.036261 -0.708772 0.394602 6 6 0 -1.735125 0.245170 -0.256828 7 1 0 -0.508986 2.143730 0.422184 8 1 0 0.730013 0.415760 1.554121 9 1 0 -1.189933 -0.849908 1.444303 10 1 0 -1.599307 0.383495 -1.308817 11 1 0 -2.442663 0.850951 0.269722 12 1 0 0.366830 1.750738 -1.159621 13 1 0 2.301878 -0.992143 0.353085 14 1 0 1.939803 -0.059618 -1.202305 15 1 0 0.046479 -1.353121 -1.311505 16 1 0 0.449169 -2.212882 0.276744 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0014071 3.7298625 2.5276479 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 233.6730899323 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.52D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aac211\3rdyearlab\physical\chair and boat\boat HF QST3 2_alix.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997670 0.006486 -0.003823 0.067803 Ang= 7.82 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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=4724680. 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(RHF) = -231.542607188 A.U. after 14 cycles NFock= 14 Conv=0.70D-08 -V/T= 1.9996 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 -0.016664476 0.001298433 -0.008514144 2 6 -0.004056174 -0.086721285 -0.006782737 3 6 -0.002643265 0.036816666 -0.003280667 4 6 0.026229548 -0.015442649 -0.011220934 5 6 -0.008800056 0.070359997 0.022340091 6 6 0.004816280 -0.013976450 -0.010192990 7 1 -0.001660249 -0.014868431 0.000976907 8 1 0.000612432 0.000781701 -0.001796927 9 1 -0.000531463 -0.000079805 -0.002647260 10 1 -0.004807807 0.008627053 0.004029579 11 1 -0.002881014 0.001096917 0.005265394 12 1 -0.003126359 -0.003898243 0.001409606 13 1 0.004068130 -0.009369339 0.000717708 14 1 0.004487124 -0.003789518 -0.000811620 15 1 0.002193579 0.015500982 0.003473756 16 1 0.002763771 0.013663973 0.007034240 ------------------------------------------------------------------- Cartesian Forces: Max 0.086721285 RMS 0.018965559 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041859927 RMS 0.012032398 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.05513 0.00771 0.01810 0.02674 0.02689 Eigenvalues --- 0.03986 0.04260 0.04577 0.05435 0.05770 Eigenvalues --- 0.05881 0.06258 0.07013 0.07422 0.07660 Eigenvalues --- 0.08109 0.08202 0.08541 0.09054 0.09403 Eigenvalues --- 0.10054 0.10635 0.12693 0.15945 0.15975 Eigenvalues --- 0.17128 0.20410 0.25200 0.37225 0.37229 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37381 0.46931 0.47453 Eigenvalues --- 0.51294 0.539481000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 D35 D36 D20 1 0.58428 -0.56493 0.18823 0.18431 -0.18361 D17 D3 D4 D42 D39 1 -0.18127 -0.15971 -0.15677 0.15437 0.15096 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05496 -0.05496 0.00889 -0.05513 2 R2 -0.58428 0.58428 -0.00003 0.00771 3 R3 0.00282 -0.00282 0.00009 0.01810 4 R4 0.00176 -0.00176 0.00092 0.02674 5 R5 -0.04534 0.04534 0.00230 0.02689 6 R6 -0.00124 0.00124 0.00303 0.03986 7 R7 0.56493 -0.56493 -0.01194 0.04260 8 R8 -0.00538 0.00538 -0.00499 0.04577 9 R9 -0.00427 0.00427 -0.00300 0.05435 10 R10 -0.06940 0.06940 0.00223 0.05770 11 R11 -0.00428 0.00428 0.00197 0.05881 12 R12 -0.00539 0.00539 0.00424 0.06258 13 R13 0.04667 -0.04667 -0.00335 0.07013 14 R14 -0.00118 0.00118 0.00381 0.07422 15 R15 0.00173 -0.00173 0.00036 0.07660 16 R16 0.00285 -0.00285 0.00308 0.08109 17 A1 0.12660 -0.12660 0.00389 0.08202 18 A2 0.01329 -0.01329 -0.00386 0.08541 19 A3 -0.00732 0.00732 0.00012 0.09054 20 A4 0.01575 -0.01575 -0.00262 0.09403 21 A5 -0.00436 0.00436 0.00067 0.10054 22 A6 -0.00627 0.00627 -0.00717 0.10635 23 A7 0.00812 -0.00812 -0.00856 0.12693 24 A8 -0.01382 0.01382 -0.00318 0.15945 25 A9 0.00583 -0.00583 0.00107 0.15975 26 A10 -0.09518 0.09518 -0.01394 0.17128 27 A11 -0.00378 0.00378 -0.02562 0.20410 28 A12 0.00203 -0.00203 0.04038 0.25200 29 A13 -0.04682 0.04682 -0.00014 0.37225 30 A14 -0.01479 0.01479 -0.00013 0.37229 31 A15 0.01537 -0.01537 0.00101 0.37230 32 A16 -0.11738 0.11738 0.00000 0.37230 33 A17 -0.00820 0.00820 0.00000 0.37230 34 A18 -0.04037 0.04037 0.00000 0.37230 35 A19 -0.00829 0.00829 0.00000 0.37230 36 A20 0.01873 -0.01873 0.00000 0.37230 37 A21 0.00353 -0.00353 0.00089 0.37230 38 A22 -0.01303 0.01303 -0.00224 0.37381 39 A23 0.01598 -0.01598 0.00695 0.46931 40 A24 -0.00311 0.00311 -0.00035 0.47453 41 A25 0.11036 -0.11036 0.00805 0.51294 42 A26 -0.01704 0.01704 0.01169 0.53948 43 A27 0.04351 -0.04351 0.000001000.00000 44 A28 0.01953 -0.01953 0.000001000.00000 45 A29 -0.01911 0.01911 0.000001000.00000 46 A30 -0.00371 0.00371 0.000001000.00000 47 D1 0.06928 -0.06928 0.000001000.00000 48 D2 0.06634 -0.06634 0.000001000.00000 49 D3 0.15971 -0.15971 0.000001000.00000 50 D4 0.15677 -0.15677 0.000001000.00000 51 D5 -0.00181 0.00181 0.000001000.00000 52 D6 -0.00475 0.00475 0.000001000.00000 53 D7 -0.01090 0.01090 0.000001000.00000 54 D8 -0.01370 0.01370 0.000001000.00000 55 D9 -0.00600 0.00600 0.000001000.00000 56 D10 0.00544 -0.00544 0.000001000.00000 57 D11 0.00263 -0.00263 0.000001000.00000 58 D12 0.01034 -0.01034 0.000001000.00000 59 D13 0.00999 -0.00999 0.000001000.00000 60 D14 0.00718 -0.00718 0.000001000.00000 61 D15 0.01489 -0.01489 0.000001000.00000 62 D16 0.06956 -0.06956 0.000001000.00000 63 D17 0.18127 -0.18127 0.000001000.00000 64 D18 -0.00002 0.00002 0.000001000.00000 65 D19 0.07190 -0.07190 0.000001000.00000 66 D20 0.18361 -0.18361 0.000001000.00000 67 D21 0.00232 -0.00232 0.000001000.00000 68 D22 0.00024 -0.00024 0.000001000.00000 69 D23 -0.01033 0.01033 0.000001000.00000 70 D24 0.00152 -0.00152 0.000001000.00000 71 D25 0.00823 -0.00823 0.000001000.00000 72 D26 -0.00233 0.00233 0.000001000.00000 73 D27 0.00952 -0.00952 0.000001000.00000 74 D28 0.00918 -0.00918 0.000001000.00000 75 D29 -0.00138 0.00138 0.000001000.00000 76 D30 0.01046 -0.01046 0.000001000.00000 77 D31 -0.07558 0.07558 0.000001000.00000 78 D32 -0.07166 0.07166 0.000001000.00000 79 D33 0.00472 -0.00472 0.000001000.00000 80 D34 0.00865 -0.00865 0.000001000.00000 81 D35 -0.18823 0.18823 0.000001000.00000 82 D36 -0.18431 0.18431 0.000001000.00000 83 D37 -0.03707 0.03707 0.000001000.00000 84 D38 0.00576 -0.00576 0.000001000.00000 85 D39 -0.15096 0.15096 0.000001000.00000 86 D40 -0.04049 0.04049 0.000001000.00000 87 D41 0.00235 -0.00235 0.000001000.00000 88 D42 -0.15437 0.15437 0.000001000.00000 RFO step: Lambda0=1.397882446D-03 Lambda=-1.59696016D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05781168 RMS(Int)= 0.00149709 Iteration 2 RMS(Cart)= 0.00138573 RMS(Int)= 0.00086533 Iteration 3 RMS(Cart)= 0.00000196 RMS(Int)= 0.00086533 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00086533 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54961 0.00803 0.00000 0.01085 0.00993 2.55954 R2 4.43313 0.04186 0.00000 -0.06539 -0.06562 4.36751 R3 2.02113 0.00053 0.00000 0.00187 0.00187 2.02299 R4 2.02240 0.00176 0.00000 0.00326 0.00326 2.02566 R5 2.57835 0.01512 0.00000 0.01894 0.01898 2.59733 R6 2.02042 0.00175 0.00000 0.00743 0.00743 2.02785 R7 4.19628 0.03328 0.00000 0.11472 0.11493 4.31121 R8 2.02225 0.00039 0.00000 -0.00045 -0.00045 2.02180 R9 2.02221 0.00141 0.00000 0.00240 0.00240 2.02461 R10 2.58903 0.02161 0.00000 0.00081 0.00081 2.58985 R11 2.02207 0.00053 0.00000 0.00045 0.00045 2.02251 R12 2.02172 0.00032 0.00000 0.00057 0.00057 2.02230 R13 2.55132 0.00935 0.00000 0.02232 0.02322 2.57454 R14 2.02245 0.00260 0.00000 0.00543 0.00543 2.02788 R15 2.02144 0.00071 0.00000 0.00190 0.00190 2.02334 R16 2.02195 0.00131 0.00000 0.00242 0.00242 2.02437 A1 1.61673 -0.00416 0.00000 0.02183 0.01999 1.63671 A2 2.09262 0.00003 0.00000 0.01288 0.01059 2.10321 A3 2.10133 0.00443 0.00000 0.00641 0.00561 2.10695 A4 1.35425 0.02531 0.00000 0.08347 0.08376 1.43801 A5 1.74117 -0.01300 0.00000 -0.02477 -0.02416 1.71701 A6 2.08922 -0.00448 0.00000 -0.01946 -0.02003 2.06920 A7 2.12141 0.01628 0.00000 0.01844 0.01659 2.13800 A8 2.08562 -0.00706 0.00000 -0.01366 -0.01399 2.07163 A9 2.07496 -0.00986 0.00000 -0.00823 -0.00852 2.06644 A10 1.39823 0.03420 0.00000 0.08323 0.08255 1.48078 A11 2.10660 0.00637 0.00000 0.00475 0.00342 2.11002 A12 2.08670 -0.00618 0.00000 0.00077 0.00074 2.08744 A13 1.62474 -0.00191 0.00000 -0.00389 -0.00348 1.62125 A14 1.76563 -0.01470 0.00000 -0.02068 -0.02114 1.74449 A15 2.08658 -0.00165 0.00000 -0.01048 -0.01095 2.07563 A16 1.82151 -0.01081 0.00000 -0.04297 -0.04354 1.77797 A17 1.44677 0.00062 0.00000 0.03920 0.04018 1.48696 A18 1.51625 0.02301 0.00000 0.05030 0.05028 1.56654 A19 2.09845 0.00324 0.00000 -0.00104 -0.00097 2.09748 A20 2.09256 -0.00310 0.00000 0.01679 0.01743 2.11000 A21 2.08914 -0.00125 0.00000 -0.02007 -0.02220 2.06694 A22 2.11144 0.01053 0.00000 0.01453 0.01544 2.12688 A23 2.08549 -0.00528 0.00000 -0.00964 -0.01084 2.07466 A24 2.08529 -0.00576 0.00000 -0.00715 -0.00818 2.07712 A25 1.51027 0.02546 0.00000 0.08901 0.08953 1.59980 A26 1.45074 -0.00474 0.00000 0.00995 0.00903 1.45977 A27 1.77293 -0.00731 0.00000 0.00234 0.00178 1.77471 A28 2.09458 0.00060 0.00000 0.00610 0.00397 2.09855 A29 2.10005 0.00214 0.00000 0.00862 0.00567 2.10571 A30 2.08830 -0.00307 0.00000 -0.01721 -0.01814 2.07016 D1 1.72690 -0.03268 0.00000 -0.10016 -0.10046 1.62644 D2 -1.36161 -0.01838 0.00000 -0.02338 -0.02350 -1.38510 D3 3.07415 -0.00582 0.00000 0.00795 0.00771 3.08187 D4 -0.01435 0.00848 0.00000 0.08473 0.08468 0.07033 D5 -0.06955 -0.01568 0.00000 -0.08563 -0.08542 -0.15497 D6 3.12513 -0.00138 0.00000 -0.00885 -0.00846 3.11667 D7 0.01656 -0.00605 0.00000 -0.02156 -0.01951 -0.00295 D8 -2.09177 -0.00284 0.00000 -0.01062 -0.00985 -2.10162 D9 2.11547 0.00091 0.00000 0.00534 0.00717 2.12264 D10 -2.07877 -0.00515 0.00000 -0.02361 -0.02369 -2.10246 D11 2.09608 -0.00194 0.00000 -0.01268 -0.01402 2.08206 D12 0.02014 0.00182 0.00000 0.00329 0.00299 0.02313 D13 2.13641 -0.00453 0.00000 -0.01389 -0.01328 2.12313 D14 0.02808 -0.00131 0.00000 -0.00296 -0.00362 0.02446 D15 -2.04786 0.00244 0.00000 0.01301 0.01340 -2.03446 D16 -1.62356 0.01524 0.00000 0.06982 0.07056 -1.55300 D17 3.12868 -0.00180 0.00000 0.02532 0.02570 -3.12880 D18 0.07467 0.01770 0.00000 0.09160 0.09197 0.16664 D19 1.46526 0.00110 0.00000 -0.00667 -0.00635 1.45891 D20 -0.06568 -0.01594 0.00000 -0.05118 -0.05121 -0.11689 D21 -3.11970 0.00356 0.00000 0.01510 0.01506 -3.10463 D22 0.00886 -0.00550 0.00000 0.00084 0.00081 0.00967 D23 2.09387 -0.00204 0.00000 0.00848 0.00765 2.10153 D24 -2.08702 -0.00745 0.00000 -0.02618 -0.02539 -2.11240 D25 2.11435 -0.00009 0.00000 0.00296 0.00323 2.11758 D26 -2.08382 0.00337 0.00000 0.01060 0.01007 -2.07375 D27 0.01847 -0.00204 0.00000 -0.02406 -0.02297 -0.00449 D28 -2.05806 -0.00497 0.00000 -0.01266 -0.01253 -2.07059 D29 0.02696 -0.00150 0.00000 -0.00502 -0.00569 0.02127 D30 2.12925 -0.00691 0.00000 -0.03968 -0.03873 2.09052 D31 1.48901 -0.02468 0.00000 -0.08870 -0.08766 1.40135 D32 -1.60524 -0.01198 0.00000 -0.03274 -0.03176 -1.63700 D33 -0.08323 -0.01994 0.00000 -0.10986 -0.10944 -0.19268 D34 3.10570 -0.00724 0.00000 -0.05390 -0.05355 3.05216 D35 -3.14096 -0.00464 0.00000 -0.04929 -0.04909 3.09313 D36 0.04798 0.00806 0.00000 0.00667 0.00681 0.05479 D37 -1.33257 0.00758 0.00000 0.01468 0.01599 -1.31658 D38 0.06377 0.01716 0.00000 0.07845 0.07882 0.14259 D39 -3.10224 0.00106 0.00000 -0.04054 -0.04058 3.14037 D40 1.76168 -0.00511 0.00000 -0.04134 -0.04006 1.72162 D41 -3.12516 0.00447 0.00000 0.02242 0.02277 -3.10239 D42 -0.00798 -0.01162 0.00000 -0.09657 -0.09663 -0.10461 Item Value Threshold Converged? Maximum Force 0.041860 0.000450 NO RMS Force 0.012032 0.000300 NO Maximum Displacement 0.202175 0.001800 NO RMS Displacement 0.057720 0.001200 NO Predicted change in Energy=-2.342494D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.551519 -1.923567 0.716044 2 6 0 -1.546711 -1.664476 -0.154452 3 6 0 -0.232891 -1.575914 0.239433 4 6 0 -0.699079 0.630813 0.582626 5 6 0 -2.022605 0.696999 0.233144 6 6 0 -3.011921 0.310796 1.086495 7 1 0 -3.569317 -1.931683 0.384319 8 1 0 -1.795135 -1.403795 -1.165324 9 1 0 -2.280014 0.971964 -0.771692 10 1 0 -2.782089 0.066842 2.103387 11 1 0 -4.040510 0.371820 0.793478 12 1 0 -2.339890 -2.209164 1.727322 13 1 0 0.539366 -1.358476 -0.468387 14 1 0 0.041968 -1.863959 1.234084 15 1 0 -0.419659 0.439293 1.597869 16 1 0 0.067453 0.896569 -0.115249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354448 0.000000 3 C 2.392500 1.374449 0.000000 4 C 3.158194 2.555409 2.281393 0.000000 5 C 2.716672 2.439932 2.892965 1.370488 0.000000 6 C 2.311187 2.754721 3.464130 2.388625 1.362390 7 H 1.070523 2.110120 3.358466 3.852787 3.053709 8 H 2.093281 1.073094 2.107978 2.897636 2.533928 9 H 3.266676 2.805269 3.421223 2.109482 1.073108 10 H 2.437132 3.101848 3.559688 2.640020 2.114645 11 H 2.737132 3.356204 4.312608 3.358079 2.119353 12 H 1.071931 2.113502 2.655986 3.473911 3.283142 13 H 3.357942 2.131645 1.069893 2.568198 3.358693 14 H 2.645391 2.119369 1.071376 2.682803 3.438436 15 H 3.302355 2.960865 2.437476 1.070268 2.120924 16 H 3.937414 3.027543 2.515787 1.070153 2.128274 6 7 8 9 10 6 C 0.000000 7 H 2.415047 0.000000 8 H 3.080760 2.414080 0.000000 9 H 2.103732 3.380803 2.456478 0.000000 10 H 1.070704 2.751185 3.717704 3.055717 0.000000 11 H 1.071251 2.386536 3.468634 2.430900 1.841873 12 H 2.685607 1.841777 3.051685 4.045767 2.348865 13 H 4.220873 4.235203 2.436733 3.670401 4.435946 14 H 3.752010 3.710534 3.056772 4.178180 3.529728 15 H 2.645342 4.124872 3.595017 3.059326 2.444451 16 H 3.357062 4.634077 3.140632 2.438689 3.705494 11 12 13 14 15 11 H 0.000000 12 H 3.228877 0.000000 13 H 5.055837 3.719532 0.000000 14 H 4.675410 2.456766 1.844268 0.000000 15 H 3.709738 3.273892 2.901916 2.377059 0.000000 16 H 4.239871 4.340040 2.330802 3.072762 1.838792 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.375402 1.564707 -0.141968 2 6 0 1.001282 0.550314 0.501313 3 6 0 1.699010 -0.428168 -0.165665 4 6 0 -0.303866 -1.518034 -0.239390 5 6 0 -1.131378 -0.630476 0.397559 6 6 0 -1.649695 0.455357 -0.241518 7 1 0 -0.204641 2.279204 0.404899 8 1 0 0.850805 0.439604 1.558021 9 1 0 -1.299407 -0.743403 1.451397 10 1 0 -1.524732 0.569280 -1.298784 11 1 0 -2.295629 1.136203 0.275005 12 1 0 0.520683 1.719147 -1.192719 13 1 0 2.174216 -1.224595 0.367772 14 1 0 1.889952 -0.320542 -1.214380 15 1 0 -0.185655 -1.475764 -1.302270 16 1 0 0.129872 -2.341332 0.289078 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7075123 3.7315242 2.4488138 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.9115928418 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.69D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aac211\3rdyearlab\physical\chair and boat\boat HF QST3 2_alix.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998267 0.007666 -0.004251 0.058185 Ang= 6.75 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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=4724607. 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(RHF) = -231.567817052 A.U. after 14 cycles NFock= 14 Conv=0.83D-08 -V/T= 2.0006 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 -0.016850660 0.010863267 -0.003759131 2 6 0.013105403 -0.059575468 -0.004028667 3 6 -0.015798846 0.027804456 -0.005402158 4 6 0.011711240 -0.017526429 -0.008691043 5 6 -0.002745563 0.051169482 0.018382799 6 6 0.007715470 -0.014997931 -0.008309641 7 1 -0.000127757 -0.012899216 0.000078458 8 1 0.000798435 0.000164214 -0.000075939 9 1 -0.000528825 -0.000713350 -0.001224340 10 1 -0.003451016 0.008791326 0.003380294 11 1 -0.001191444 -0.000517986 0.003175399 12 1 -0.001854209 -0.002910231 0.000168163 13 1 0.002932442 -0.006864820 0.000205828 14 1 0.003486008 -0.001778553 -0.000507603 15 1 0.001783436 0.009415789 0.002427933 16 1 0.001015887 0.009575450 0.004179647 ------------------------------------------------------------------- Cartesian Forces: Max 0.059575468 RMS 0.014153404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024324695 RMS 0.007641103 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.05084 0.00753 0.01791 0.02682 0.02698 Eigenvalues --- 0.02768 0.04163 0.04950 0.05572 0.05770 Eigenvalues --- 0.06114 0.06303 0.07021 0.07538 0.07678 Eigenvalues --- 0.08094 0.08314 0.08327 0.08817 0.08863 Eigenvalues --- 0.09767 0.10029 0.12761 0.15846 0.15910 Eigenvalues --- 0.17343 0.19628 0.24565 0.37225 0.37227 Eigenvalues --- 0.37229 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37366 0.46721 0.47654 Eigenvalues --- 0.51228 0.539871000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 D35 D36 D20 1 0.57938 -0.57600 0.17511 0.17232 -0.17222 D3 D17 D4 D42 D39 1 -0.17130 -0.17124 -0.16887 0.16571 0.16396 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05504 -0.05504 0.00431 -0.05084 2 R2 -0.57938 0.57938 -0.00074 0.00753 3 R3 0.00386 -0.00386 0.00106 0.01791 4 R4 0.00278 -0.00278 0.00985 0.02682 5 R5 -0.04615 0.04615 -0.01123 0.02698 6 R6 -0.00019 0.00019 0.00114 0.02768 7 R7 0.57600 -0.57600 0.00380 0.04163 8 R8 -0.00433 0.00433 -0.00184 0.04950 9 R9 -0.00322 0.00322 -0.00097 0.05572 10 R10 -0.06318 0.06318 -0.00017 0.05770 11 R11 -0.00323 0.00323 -0.00241 0.06114 12 R12 -0.00433 0.00433 0.00359 0.06303 13 R13 0.05225 -0.05225 0.00239 0.07021 14 R14 -0.00019 0.00019 -0.00377 0.07538 15 R15 0.00277 -0.00277 0.00184 0.07678 16 R16 0.00387 -0.00387 0.00126 0.08094 17 A1 0.11607 -0.11607 -0.00299 0.08314 18 A2 0.00361 -0.00361 0.00057 0.08327 19 A3 -0.00852 0.00852 -0.00013 0.08817 20 A4 0.03079 -0.03079 -0.00308 0.08863 21 A5 -0.00017 0.00017 -0.00571 0.09767 22 A6 -0.00906 0.00906 0.00275 0.10029 23 A7 0.00536 -0.00536 -0.00714 0.12761 24 A8 -0.01265 0.01265 -0.00210 0.15846 25 A9 0.00751 -0.00751 0.00120 0.15910 26 A10 -0.09853 0.09853 -0.00927 0.17343 27 A11 0.00321 -0.00321 -0.01726 0.19628 28 A12 0.00507 -0.00507 0.02051 0.24565 29 A13 -0.04178 0.04178 -0.00006 0.37225 30 A14 -0.00810 0.00810 0.00060 0.37227 31 A15 0.01437 -0.01437 -0.00014 0.37229 32 A16 -0.12157 0.12157 0.00007 0.37230 33 A17 0.00360 -0.00360 0.00000 0.37230 34 A18 -0.03552 0.03552 0.00000 0.37230 35 A19 -0.00620 0.00620 0.00000 0.37230 36 A20 0.02152 -0.02152 0.00000 0.37230 37 A21 0.00681 -0.00681 0.00055 0.37231 38 A22 -0.00595 0.00595 -0.00139 0.37366 39 A23 0.01203 -0.01203 -0.00169 0.46721 40 A24 -0.00629 0.00629 0.00294 0.47654 41 A25 0.10921 -0.10921 0.00576 0.51228 42 A26 -0.00513 0.00513 0.00488 0.53987 43 A27 0.04307 -0.04307 0.000001000.00000 44 A28 0.01407 -0.01407 0.000001000.00000 45 A29 -0.02694 0.02694 0.000001000.00000 46 A30 -0.00797 0.00797 0.000001000.00000 47 D1 0.06762 -0.06762 0.000001000.00000 48 D2 0.06519 -0.06519 0.000001000.00000 49 D3 0.17130 -0.17130 0.000001000.00000 50 D4 0.16887 -0.16887 0.000001000.00000 51 D5 -0.00270 0.00270 0.000001000.00000 52 D6 -0.00512 0.00512 0.000001000.00000 53 D7 -0.00863 0.00863 0.000001000.00000 54 D8 -0.01071 0.01071 0.000001000.00000 55 D9 -0.00096 0.00096 0.000001000.00000 56 D10 0.00126 -0.00126 0.000001000.00000 57 D11 -0.00082 0.00082 0.000001000.00000 58 D12 0.00893 -0.00893 0.000001000.00000 59 D13 0.00748 -0.00748 0.000001000.00000 60 D14 0.00540 -0.00540 0.000001000.00000 61 D15 0.01514 -0.01514 0.000001000.00000 62 D16 0.06322 -0.06322 0.000001000.00000 63 D17 0.17124 -0.17124 0.000001000.00000 64 D18 -0.00140 0.00140 0.000001000.00000 65 D19 0.06420 -0.06420 0.000001000.00000 66 D20 0.17222 -0.17222 0.000001000.00000 67 D21 -0.00041 0.00041 0.000001000.00000 68 D22 -0.00098 0.00098 0.000001000.00000 69 D23 -0.00950 0.00950 0.000001000.00000 70 D24 0.00064 -0.00064 0.000001000.00000 71 D25 0.00489 -0.00489 0.000001000.00000 72 D26 -0.00363 0.00363 0.000001000.00000 73 D27 0.00651 -0.00651 0.000001000.00000 74 D28 0.00867 -0.00867 0.000001000.00000 75 D29 0.00015 -0.00015 0.000001000.00000 76 D30 0.01029 -0.01029 0.000001000.00000 77 D31 -0.06224 0.06224 0.000001000.00000 78 D32 -0.05945 0.05945 0.000001000.00000 79 D33 0.00620 -0.00620 0.000001000.00000 80 D34 0.00900 -0.00900 0.000001000.00000 81 D35 -0.17511 0.17511 0.000001000.00000 82 D36 -0.17232 0.17232 0.000001000.00000 83 D37 -0.05054 0.05054 0.000001000.00000 84 D38 0.00672 -0.00672 0.000001000.00000 85 D39 -0.16396 0.16396 0.000001000.00000 86 D40 -0.05229 0.05229 0.000001000.00000 87 D41 0.00497 -0.00497 0.000001000.00000 88 D42 -0.16571 0.16571 0.000001000.00000 RFO step: Lambda0=3.635392350D-04 Lambda=-1.14350724D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05663024 RMS(Int)= 0.00219666 Iteration 2 RMS(Cart)= 0.00204439 RMS(Int)= 0.00125729 Iteration 3 RMS(Cart)= 0.00000485 RMS(Int)= 0.00125729 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00125729 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55954 0.00789 0.00000 0.00294 0.00278 2.56231 R2 4.36751 0.02432 0.00000 -0.08454 -0.08448 4.28303 R3 2.02299 0.00019 0.00000 0.00174 0.00174 2.02474 R4 2.02566 0.00057 0.00000 0.00177 0.00177 2.02743 R5 2.59733 -0.00118 0.00000 0.00758 0.00794 2.60528 R6 2.02785 -0.00007 0.00000 0.00262 0.00262 2.03047 R7 4.31121 0.01860 0.00000 0.01278 0.01272 4.32393 R8 2.02180 0.00059 0.00000 0.00028 0.00028 2.02208 R9 2.02461 0.00090 0.00000 0.00152 0.00152 2.02613 R10 2.58985 0.00753 0.00000 0.00421 0.00385 2.59369 R11 2.02251 0.00108 0.00000 0.00321 0.00321 2.02572 R12 2.02230 0.00038 0.00000 0.00087 0.00087 2.02317 R13 2.57454 0.00571 0.00000 0.00004 0.00020 2.57475 R14 2.02788 0.00109 0.00000 0.00278 0.00278 2.03066 R15 2.02334 0.00047 0.00000 0.00239 0.00239 2.02573 R16 2.02437 0.00025 0.00000 0.00037 0.00037 2.02474 A1 1.63671 -0.00203 0.00000 0.04277 0.04255 1.67926 A2 2.10321 0.00019 0.00000 0.00547 0.00050 2.10372 A3 2.10695 0.00184 0.00000 0.00382 0.00255 2.10949 A4 1.43801 0.01869 0.00000 0.10400 0.10348 1.54149 A5 1.71701 -0.00898 0.00000 -0.03682 -0.03651 1.68050 A6 2.06920 -0.00274 0.00000 -0.01965 -0.02026 2.04894 A7 2.13800 0.00765 0.00000 -0.00164 -0.00460 2.13341 A8 2.07163 -0.00311 0.00000 -0.00386 -0.00470 2.06693 A9 2.06644 -0.00560 0.00000 -0.00576 -0.00647 2.05997 A10 1.48078 0.02234 0.00000 0.10394 0.10409 1.58487 A11 2.11002 0.00247 0.00000 -0.00429 -0.00780 2.10222 A12 2.08744 -0.00293 0.00000 -0.00097 -0.00142 2.08602 A13 1.62125 0.00045 0.00000 0.02086 0.02125 1.64250 A14 1.74449 -0.01157 0.00000 -0.03658 -0.03703 1.70746 A15 2.07563 -0.00123 0.00000 -0.00828 -0.00888 2.06676 A16 1.77797 -0.00615 0.00000 -0.02112 -0.02187 1.75610 A17 1.48696 0.00023 0.00000 0.06088 0.06137 1.54833 A18 1.56654 0.01471 0.00000 0.06559 0.06581 1.63234 A19 2.09748 0.00187 0.00000 -0.00234 -0.00301 2.09447 A20 2.11000 -0.00194 0.00000 0.00318 0.00209 2.11208 A21 2.06694 -0.00118 0.00000 -0.01600 -0.02050 2.04643 A22 2.12688 0.00471 0.00000 0.00096 0.00169 2.12857 A23 2.07466 -0.00218 0.00000 -0.00098 -0.00242 2.07223 A24 2.07712 -0.00335 0.00000 -0.00596 -0.00724 2.06987 A25 1.59980 0.01653 0.00000 0.07908 0.07922 1.67902 A26 1.45977 -0.00216 0.00000 0.02293 0.02268 1.48245 A27 1.77471 -0.00485 0.00000 -0.00148 -0.00165 1.77306 A28 2.09855 0.00006 0.00000 -0.00182 -0.00424 2.09432 A29 2.10571 0.00033 0.00000 0.00191 -0.00067 2.10504 A30 2.07016 -0.00182 0.00000 -0.01470 -0.01572 2.05444 D1 1.62644 -0.02273 0.00000 -0.14260 -0.14224 1.48420 D2 -1.38510 -0.01269 0.00000 -0.03977 -0.03947 -1.42458 D3 3.08187 -0.00223 0.00000 0.00315 0.00314 3.08501 D4 0.07033 0.00781 0.00000 0.10598 0.10591 0.17623 D5 -0.15497 -0.01123 0.00000 -0.12651 -0.12623 -0.28120 D6 3.11667 -0.00120 0.00000 -0.02368 -0.02346 3.09321 D7 -0.00295 -0.00244 0.00000 -0.02108 -0.01791 -0.02086 D8 -2.10162 -0.00072 0.00000 -0.00966 -0.00812 -2.10974 D9 2.12264 0.00144 0.00000 0.00132 0.00384 2.12648 D10 -2.10246 -0.00284 0.00000 -0.02147 -0.02215 -2.12461 D11 2.08206 -0.00112 0.00000 -0.01005 -0.01237 2.06969 D12 0.02313 0.00104 0.00000 0.00093 -0.00040 0.02273 D13 2.12313 -0.00251 0.00000 -0.01422 -0.01322 2.10991 D14 0.02446 -0.00079 0.00000 -0.00281 -0.00343 0.02103 D15 -2.03446 0.00137 0.00000 0.00817 0.00853 -2.02593 D16 -1.55300 0.01273 0.00000 0.12019 0.12003 -1.43297 D17 -3.12880 -0.00094 0.00000 0.03329 0.03352 -3.09528 D18 0.16664 0.01197 0.00000 0.13643 0.13649 0.30313 D19 1.45891 0.00290 0.00000 0.01779 0.01778 1.47669 D20 -0.11689 -0.01078 0.00000 -0.06911 -0.06873 -0.18562 D21 -3.10463 0.00214 0.00000 0.03403 0.03424 -3.07039 D22 0.00967 -0.00246 0.00000 -0.00068 -0.00224 0.00744 D23 2.10153 -0.00065 0.00000 0.00824 0.00573 2.10725 D24 -2.11240 -0.00329 0.00000 -0.01735 -0.01755 -2.12995 D25 2.11758 0.00010 0.00000 -0.00603 -0.00518 2.11241 D26 -2.07375 0.00191 0.00000 0.00290 0.00279 -2.07096 D27 -0.00449 -0.00073 0.00000 -0.02269 -0.02048 -0.02498 D28 -2.07059 -0.00292 0.00000 -0.01554 -0.01562 -2.08621 D29 0.02127 -0.00111 0.00000 -0.00662 -0.00766 0.01361 D30 2.09052 -0.00374 0.00000 -0.03221 -0.03093 2.05959 D31 1.40135 -0.01597 0.00000 -0.07920 -0.07902 1.32234 D32 -1.63700 -0.00648 0.00000 -0.01090 -0.01051 -1.64751 D33 -0.19268 -0.01305 0.00000 -0.13802 -0.13772 -0.33040 D34 3.05216 -0.00356 0.00000 -0.06972 -0.06922 2.98294 D35 3.09313 -0.00274 0.00000 -0.01288 -0.01321 3.07992 D36 0.05479 0.00675 0.00000 0.05542 0.05529 0.11008 D37 -1.31658 0.00698 0.00000 0.03409 0.03495 -1.28163 D38 0.14259 0.01412 0.00000 0.10684 0.10681 0.24939 D39 3.14037 0.00239 0.00000 -0.01355 -0.01332 3.12704 D40 1.72162 -0.00245 0.00000 -0.03401 -0.03319 1.68844 D41 -3.10239 0.00469 0.00000 0.03874 0.03867 -3.06372 D42 -0.10461 -0.00704 0.00000 -0.08166 -0.08146 -0.18607 Item Value Threshold Converged? Maximum Force 0.024325 0.000450 NO RMS Force 0.007641 0.000300 NO Maximum Displacement 0.252158 0.001800 NO RMS Displacement 0.056137 0.001200 NO Predicted change in Energy=-1.764588D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.582832 -1.925444 0.709457 2 6 0 -1.570301 -1.747162 -0.174572 3 6 0 -0.265865 -1.558201 0.229684 4 6 0 -0.668057 0.663878 0.598627 5 6 0 -1.994975 0.740933 0.256326 6 6 0 -2.979286 0.275852 1.075613 7 1 0 -3.593987 -2.018352 0.367506 8 1 0 -1.816821 -1.537231 -1.199102 9 1 0 -2.254009 1.031433 -0.745286 10 1 0 -2.760636 0.047473 2.099896 11 1 0 -4.009328 0.359024 0.792615 12 1 0 -2.382154 -2.180342 1.732100 13 1 0 0.504448 -1.378086 -0.490842 14 1 0 0.021274 -1.822456 1.228329 15 1 0 -0.386142 0.520058 1.622810 16 1 0 0.096116 0.982684 -0.080061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355918 0.000000 3 C 2.394449 1.378653 0.000000 4 C 3.222302 2.687935 2.288124 0.000000 5 C 2.767755 2.560593 2.876899 1.372523 0.000000 6 C 2.266484 2.764198 3.382603 2.391622 1.362498 7 H 1.071445 2.112510 3.362607 3.976033 3.191058 8 H 2.092864 1.074479 2.108871 3.065350 2.709251 9 H 3.311725 2.917835 3.407270 2.111029 1.074577 10 H 2.420193 3.132222 3.507102 2.648140 2.113261 11 H 2.694550 3.364569 4.243366 3.360753 2.119216 12 H 1.072867 2.117109 2.668893 3.508913 3.295704 13 H 3.357324 2.130922 1.070039 2.594480 3.360895 14 H 2.657293 2.122949 1.072180 2.655853 3.403088 15 H 3.411766 3.126197 2.504881 1.071966 2.122359 16 H 4.032036 3.199678 2.585164 1.070615 2.131727 6 7 8 9 10 6 C 0.000000 7 H 2.478436 0.000000 8 H 3.132559 2.417448 0.000000 9 H 2.100620 3.512127 2.644828 0.000000 10 H 1.071970 2.821928 3.779611 3.052852 0.000000 11 H 1.071444 2.450539 3.517073 2.428666 1.834470 12 H 2.611595 1.832184 3.053709 4.058246 2.289471 13 H 4.162415 4.236021 2.432129 3.671459 4.405101 14 H 3.664639 3.721492 3.058165 4.149307 3.463421 15 H 2.661476 4.278970 3.773920 3.059136 2.467624 16 H 3.360549 4.777383 3.355824 2.442946 3.713201 11 12 13 14 15 11 H 0.000000 12 H 3.158909 0.000000 13 H 5.003897 3.730625 0.000000 14 H 4.603743 2.481599 1.840237 0.000000 15 H 3.720569 3.359787 2.977185 2.410181 0.000000 16 H 4.243251 4.408002 2.430784 3.096175 1.829308 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.693318 1.466895 -0.169144 2 6 0 1.171470 0.380550 0.486400 3 6 0 1.527335 -0.777609 -0.171407 4 6 0 -0.656536 -1.458579 -0.221411 5 6 0 -1.265496 -0.401511 0.407551 6 6 0 -1.469349 0.790685 -0.219755 7 1 0 0.376433 2.334505 0.373839 8 1 0 1.072515 0.343834 1.555683 9 1 0 -1.444514 -0.463330 1.465306 10 1 0 -1.367093 0.860359 -1.284560 11 1 0 -1.959032 1.597413 0.287585 12 1 0 0.810680 1.564718 -1.231076 13 1 0 1.861673 -1.632598 0.378315 14 1 0 1.697006 -0.753203 -1.229796 15 1 0 -0.598700 -1.484571 -1.291500 16 1 0 -0.453423 -2.369714 0.302797 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5858212 3.7179341 2.4082641 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.5387594853 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.88D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aac211\3rdyearlab\physical\chair and boat\boat HF QST3 2_alix.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994000 0.007819 -0.008340 0.108780 Ang= 12.56 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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=4724542. 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(RHF) = -231.585981656 A.U. after 13 cycles NFock= 13 Conv=0.49D-08 -V/T= 2.0010 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 -0.019455715 0.010329539 -0.001099069 2 6 0.019677372 -0.033434837 -0.001606808 3 6 -0.016120301 0.020303237 -0.006754688 4 6 0.006161907 -0.015512564 -0.006865945 5 6 0.003992159 0.034344190 0.010470607 6 6 0.002048535 -0.014299236 -0.001309296 7 1 0.000345811 -0.009042392 0.000632410 8 1 0.000422834 -0.001009998 -0.000113736 9 1 0.000215787 -0.000913487 -0.000792503 10 1 -0.003027368 0.007406372 0.002449366 11 1 -0.001050826 -0.001373829 0.001966959 12 1 -0.000679391 -0.001795089 -0.000327790 13 1 0.003025698 -0.004959862 0.000628589 14 1 0.002921989 -0.000059541 -0.000286312 15 1 0.001057425 0.003948878 0.000746079 16 1 0.000464084 0.006068619 0.002262136 ------------------------------------------------------------------- Cartesian Forces: Max 0.034344190 RMS 0.010021762 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014484649 RMS 0.004814182 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.08329 0.00755 0.01781 0.02322 0.02713 Eigenvalues --- 0.02927 0.04450 0.05398 0.05915 0.05995 Eigenvalues --- 0.06284 0.06506 0.07032 0.07702 0.07815 Eigenvalues --- 0.08042 0.08114 0.08283 0.08566 0.08978 Eigenvalues --- 0.09232 0.10194 0.13258 0.15576 0.15760 Eigenvalues --- 0.17756 0.19875 0.24438 0.37227 0.37229 Eigenvalues --- 0.37229 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37231 0.37232 0.37368 0.47612 0.48389 Eigenvalues --- 0.51302 0.538571000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 D3 D35 D20 1 0.53586 -0.51645 0.22555 -0.21031 0.18562 D4 D36 R5 R10 D17 1 0.17950 -0.16011 -0.14552 -0.14367 0.14081 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05457 0.12381 -0.00068 -0.08329 2 R2 -0.57661 -0.51645 -0.00100 0.00755 3 R3 0.00437 -0.00020 -0.00081 0.01781 4 R4 0.00326 -0.00354 -0.02051 0.02322 5 R5 -0.04828 -0.14552 -0.00170 0.02713 6 R6 0.00022 -0.00446 0.00982 0.02927 7 R7 0.58129 0.53586 -0.00332 0.04450 8 R8 -0.00379 0.00056 -0.00137 0.05398 9 R9 -0.00272 0.00081 0.00104 0.05915 10 R10 -0.05857 -0.14367 0.00596 0.05995 11 R11 -0.00272 -0.00051 0.00199 0.06284 12 R12 -0.00380 -0.00098 -0.00239 0.06506 13 R13 0.05488 0.12489 0.00060 0.07032 14 R14 0.00022 -0.00117 0.00438 0.07702 15 R15 0.00327 -0.00083 0.00445 0.07815 16 R16 0.00437 -0.00036 -0.00106 0.08042 17 A1 0.10972 0.10551 0.00029 0.08114 18 A2 -0.01052 0.00143 0.00209 0.08283 19 A3 -0.01047 -0.03744 -0.00260 0.08566 20 A4 0.03834 0.07052 -0.00447 0.08978 21 A5 0.00252 0.01129 -0.00773 0.09232 22 A6 -0.01258 -0.00500 -0.00139 0.10194 23 A7 0.00322 -0.00095 -0.00875 0.13258 24 A8 -0.01125 0.00072 -0.00197 0.15576 25 A9 0.00861 0.00918 0.00190 0.15760 26 A10 -0.10473 -0.12721 -0.00853 0.17756 27 A11 0.01382 -0.00363 -0.01763 0.19875 28 A12 0.00833 0.03745 0.02255 0.24438 29 A13 -0.04009 -0.03790 0.00046 0.37227 30 A14 -0.00299 -0.02479 0.00086 0.37229 31 A15 0.01550 0.01435 0.00015 0.37229 32 A16 -0.12051 -0.05264 -0.00001 0.37230 33 A17 0.00724 -0.12008 0.00000 0.37230 34 A18 -0.03595 -0.06292 0.00000 0.37230 35 A19 0.00065 0.01883 0.00000 0.37230 36 A20 0.02774 0.02572 0.00052 0.37231 37 A21 0.01157 0.01691 -0.00058 0.37232 38 A22 -0.00210 -0.01394 -0.00165 0.37368 39 A23 0.00977 0.01776 -0.00128 0.47612 40 A24 -0.00767 -0.01106 0.01293 0.48389 41 A25 0.10719 0.10281 0.00893 0.51302 42 A26 0.00200 0.04161 0.00978 0.53857 43 A27 0.04233 0.00450 0.000001000.00000 44 A28 0.00623 -0.00516 0.000001000.00000 45 A29 -0.03376 -0.03241 0.000001000.00000 46 A30 -0.01185 -0.00094 0.000001000.00000 47 D1 0.06822 0.08040 0.000001000.00000 48 D2 0.06422 0.03435 0.000001000.00000 49 D3 0.17677 0.22555 0.000001000.00000 50 D4 0.17277 0.17950 0.000001000.00000 51 D5 -0.00157 0.00903 0.000001000.00000 52 D6 -0.00558 -0.03702 0.000001000.00000 53 D7 -0.00577 0.01992 0.000001000.00000 54 D8 -0.00790 0.02612 0.000001000.00000 55 D9 0.00357 0.01935 0.000001000.00000 56 D10 -0.00268 0.00760 0.000001000.00000 57 D11 -0.00481 0.01380 0.000001000.00000 58 D12 0.00666 0.00703 0.000001000.00000 59 D13 0.00575 0.00468 0.000001000.00000 60 D14 0.00362 0.01088 0.000001000.00000 61 D15 0.01509 0.00412 0.000001000.00000 62 D16 0.05811 0.02126 0.000001000.00000 63 D17 0.16571 0.14081 0.000001000.00000 64 D18 -0.00480 -0.07661 0.000001000.00000 65 D19 0.05958 0.06607 0.000001000.00000 66 D20 0.16718 0.18562 0.000001000.00000 67 D21 -0.00333 -0.03180 0.000001000.00000 68 D22 -0.00101 0.03562 0.000001000.00000 69 D23 -0.00894 0.02595 0.000001000.00000 70 D24 0.00284 0.03556 0.000001000.00000 71 D25 0.00090 0.01807 0.000001000.00000 72 D26 -0.00703 0.00840 0.000001000.00000 73 D27 0.00475 0.01801 0.000001000.00000 74 D28 0.00831 0.02124 0.000001000.00000 75 D29 0.00037 0.01157 0.000001000.00000 76 D30 0.01215 0.02118 0.000001000.00000 77 D31 -0.05383 -0.10819 0.000001000.00000 78 D32 -0.05314 -0.05799 0.000001000.00000 79 D33 0.00917 0.06021 0.000001000.00000 80 D34 0.00986 0.11040 0.000001000.00000 81 D35 -0.16674 -0.21031 0.000001000.00000 82 D36 -0.16605 -0.16011 0.000001000.00000 83 D37 -0.05944 -0.00160 0.000001000.00000 84 D38 0.00487 0.10509 0.000001000.00000 85 D39 -0.17024 -0.06455 0.000001000.00000 86 D40 -0.05848 -0.04900 0.000001000.00000 87 D41 0.00583 0.05769 0.000001000.00000 88 D42 -0.16928 -0.11195 0.000001000.00000 RFO step: Lambda0=5.550379183D-06 Lambda=-1.90522870D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.987 Iteration 1 RMS(Cart)= 0.06880720 RMS(Int)= 0.00381159 Iteration 2 RMS(Cart)= 0.00388753 RMS(Int)= 0.00208968 Iteration 3 RMS(Cart)= 0.00001427 RMS(Int)= 0.00208966 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00208966 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56231 0.01236 0.00000 0.02909 0.02886 2.59117 R2 4.28303 0.01220 0.00000 -0.08852 -0.08859 4.19444 R3 2.02474 0.00026 0.00000 0.00286 0.00286 2.02760 R4 2.02743 -0.00001 0.00000 0.00045 0.00045 2.02788 R5 2.60528 -0.00390 0.00000 0.00292 0.00371 2.60899 R6 2.03047 -0.00019 0.00000 0.00215 0.00215 2.03262 R7 4.32393 0.00661 0.00000 -0.07459 -0.07451 4.24941 R8 2.02208 0.00092 0.00000 0.00359 0.00359 2.02567 R9 2.02613 0.00053 0.00000 0.00175 0.00175 2.02788 R10 2.59369 0.00267 0.00000 0.00932 0.00857 2.60226 R11 2.02572 0.00046 0.00000 0.00278 0.00278 2.02850 R12 2.02317 0.00070 0.00000 0.00371 0.00371 2.02688 R13 2.57475 0.01094 0.00000 0.02292 0.02309 2.59784 R14 2.03066 0.00044 0.00000 0.00223 0.00223 2.03288 R15 2.02573 0.00015 0.00000 0.00214 0.00214 2.02787 R16 2.02474 0.00038 0.00000 0.00195 0.00195 2.02669 A1 1.67926 -0.00058 0.00000 0.05595 0.05369 1.73294 A2 2.10372 0.00022 0.00000 0.00646 -0.00235 2.10137 A3 2.10949 0.00010 0.00000 -0.01205 -0.01371 2.09578 A4 1.54149 0.01219 0.00000 0.14262 0.14136 1.68285 A5 1.68050 -0.00601 0.00000 -0.06006 -0.05821 1.62229 A6 2.04894 -0.00151 0.00000 -0.02455 -0.02465 2.02429 A7 2.13341 0.00427 0.00000 -0.00025 -0.00372 2.12968 A8 2.06693 -0.00194 0.00000 -0.00762 -0.00822 2.05871 A9 2.05997 -0.00339 0.00000 -0.01154 -0.01169 2.04829 A10 1.58487 0.01325 0.00000 0.13407 0.13373 1.71860 A11 2.10222 0.00062 0.00000 -0.00234 -0.00981 2.09242 A12 2.08602 -0.00096 0.00000 -0.00161 -0.00065 2.08537 A13 1.64250 0.00156 0.00000 0.04615 0.04561 1.68811 A14 1.70746 -0.00823 0.00000 -0.07223 -0.07267 1.63479 A15 2.06676 -0.00134 0.00000 -0.02358 -0.02380 2.04295 A16 1.75610 -0.00252 0.00000 -0.00313 -0.00475 1.75134 A17 1.54833 -0.00089 0.00000 0.04074 0.04155 1.58988 A18 1.63234 0.00820 0.00000 0.07983 0.08024 1.71259 A19 2.09447 0.00086 0.00000 -0.00854 -0.00965 2.08482 A20 2.11208 -0.00114 0.00000 -0.00415 -0.00622 2.10586 A21 2.04643 -0.00097 0.00000 -0.01813 -0.02234 2.02409 A22 2.12857 0.00299 0.00000 0.00876 0.00892 2.13749 A23 2.07223 -0.00219 0.00000 -0.01497 -0.01714 2.05509 A24 2.06987 -0.00169 0.00000 -0.00774 -0.00964 2.06023 A25 1.67902 0.00851 0.00000 0.08147 0.08070 1.75973 A26 1.48245 0.00002 0.00000 0.04963 0.04947 1.53192 A27 1.77306 -0.00260 0.00000 -0.01195 -0.01143 1.76163 A28 2.09432 -0.00035 0.00000 -0.01041 -0.01434 2.07997 A29 2.10504 0.00017 0.00000 0.00445 0.00159 2.10663 A30 2.05444 -0.00145 0.00000 -0.02577 -0.02722 2.02722 D1 1.48420 -0.01448 0.00000 -0.19067 -0.18983 1.29437 D2 -1.42458 -0.00869 0.00000 -0.09184 -0.09108 -1.51565 D3 3.08501 -0.00056 0.00000 0.00991 0.00950 3.09452 D4 0.17623 0.00523 0.00000 0.10874 0.10825 0.28449 D5 -0.28120 -0.00701 0.00000 -0.15190 -0.15087 -0.43207 D6 3.09321 -0.00122 0.00000 -0.05306 -0.05212 3.04109 D7 -0.02086 -0.00026 0.00000 -0.00753 -0.00171 -0.02256 D8 -2.10974 0.00043 0.00000 0.00251 0.00518 -2.10456 D9 2.12648 0.00192 0.00000 0.01970 0.02383 2.15032 D10 -2.12461 -0.00179 0.00000 -0.03128 -0.03254 -2.15715 D11 2.06969 -0.00110 0.00000 -0.02125 -0.02566 2.04403 D12 0.02273 0.00039 0.00000 -0.00405 -0.00700 0.01573 D13 2.10991 -0.00145 0.00000 -0.02066 -0.01838 2.09154 D14 0.02103 -0.00076 0.00000 -0.01062 -0.01149 0.00954 D15 -2.02593 0.00073 0.00000 0.00657 0.00716 -2.01877 D16 -1.43297 0.00872 0.00000 0.15230 0.15239 -1.28058 D17 -3.09528 -0.00097 0.00000 0.01952 0.01998 -3.07530 D18 0.30313 0.00675 0.00000 0.14603 0.14620 0.44933 D19 1.47669 0.00313 0.00000 0.05434 0.05463 1.53132 D20 -0.18562 -0.00656 0.00000 -0.07845 -0.07778 -0.26340 D21 -3.07039 0.00116 0.00000 0.04807 0.04844 -3.02195 D22 0.00744 -0.00105 0.00000 0.00312 -0.00004 0.00739 D23 2.10725 -0.00056 0.00000 0.00244 -0.00155 2.10570 D24 -2.12995 -0.00153 0.00000 -0.01286 -0.01537 -2.14532 D25 2.11241 0.00088 0.00000 0.01578 0.01828 2.13068 D26 -2.07096 0.00136 0.00000 0.01511 0.01677 -2.05420 D27 -0.02498 0.00040 0.00000 -0.00019 0.00295 -0.02203 D28 -2.08621 -0.00150 0.00000 -0.01072 -0.01023 -2.09644 D29 0.01361 -0.00101 0.00000 -0.01140 -0.01174 0.00187 D30 2.05959 -0.00198 0.00000 -0.02669 -0.02556 2.03404 D31 1.32234 -0.00930 0.00000 -0.10092 -0.10063 1.22171 D32 -1.64751 -0.00303 0.00000 -0.00516 -0.00473 -1.65224 D33 -0.33040 -0.00696 0.00000 -0.14507 -0.14436 -0.47476 D34 2.98294 -0.00069 0.00000 -0.04930 -0.04846 2.93448 D35 3.07992 -0.00139 0.00000 -0.00794 -0.00864 3.07128 D36 0.11008 0.00488 0.00000 0.08782 0.08726 0.19734 D37 -1.28163 0.00532 0.00000 0.05980 0.06173 -1.21990 D38 0.24939 0.01020 0.00000 0.16308 0.16296 0.41236 D39 3.12704 0.00282 0.00000 0.01953 0.02051 -3.13563 D40 1.68844 -0.00098 0.00000 -0.03653 -0.03514 1.65329 D41 -3.06372 0.00389 0.00000 0.06675 0.06609 -2.99763 D42 -0.18607 -0.00349 0.00000 -0.07680 -0.07636 -0.26243 Item Value Threshold Converged? Maximum Force 0.014485 0.000450 NO RMS Force 0.004814 0.000300 NO Maximum Displacement 0.339309 0.001800 NO RMS Displacement 0.067512 0.001200 NO Predicted change in Energy=-1.257562D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.629122 -1.921114 0.692385 2 6 0 -1.585809 -1.835615 -0.193250 3 6 0 -0.306046 -1.513087 0.212074 4 6 0 -0.626587 0.676873 0.609498 5 6 0 -1.962583 0.792078 0.296244 6 6 0 -2.953179 0.241262 1.074171 7 1 0 -3.621710 -2.131404 0.343398 8 1 0 -1.818551 -1.716786 -1.236641 9 1 0 -2.218058 1.106139 -0.700424 10 1 0 -2.756063 0.044999 2.110596 11 1 0 -3.985051 0.343766 0.800419 12 1 0 -2.440096 -2.132220 1.727401 13 1 0 0.471410 -1.395901 -0.516541 14 1 0 -0.002844 -1.722087 1.220014 15 1 0 -0.333538 0.554710 1.634909 16 1 0 0.125276 1.062450 -0.051153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371190 0.000000 3 C 2.407045 1.380618 0.000000 4 C 3.281243 2.806619 2.248693 0.000000 5 C 2.821810 2.699321 2.839892 1.377057 0.000000 6 C 2.219604 2.790963 3.290633 2.412201 1.374718 7 H 1.072961 2.126117 3.375380 4.114364 3.361796 8 H 2.102359 1.075618 2.104267 3.249402 2.943617 9 H 3.357550 3.051373 3.368796 2.105456 1.075755 10 H 2.427557 3.195920 3.469092 2.680901 2.116509 11 H 2.641949 3.390198 4.162827 3.380340 2.132031 12 H 1.073106 2.122895 2.689556 3.525554 3.290555 13 H 3.369072 2.128384 1.071938 2.601914 3.372269 14 H 2.686139 2.125085 1.073106 2.552801 3.318879 15 H 3.505391 3.259449 2.510180 1.073438 2.121829 16 H 4.128100 3.368499 2.624637 1.072579 2.133762 6 7 8 9 10 6 C 0.000000 7 H 2.571090 0.000000 8 H 3.234375 2.433067 0.000000 9 H 2.106562 3.679875 2.901040 0.000000 10 H 1.073103 2.934120 3.897025 3.052425 0.000000 11 H 1.072477 2.543098 3.617901 2.440493 1.821054 12 H 2.514633 1.819802 3.056870 4.053468 2.233149 13 H 4.115638 4.246657 2.421866 3.677942 4.403933 14 H 3.546898 3.745957 3.054829 4.073588 3.390567 15 H 2.697257 4.437937 3.951045 3.051110 2.520855 16 H 3.378992 4.939258 3.592770 2.432010 3.743057 11 12 13 14 15 11 H 0.000000 12 H 3.062138 0.000000 13 H 4.961942 3.748908 0.000000 14 H 4.505750 2.523064 1.829464 0.000000 15 H 3.751589 3.415514 3.013564 2.337798 0.000000 16 H 4.258693 4.466576 2.525844 3.063646 1.819647 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 1.102248 1.215005 -0.183965 2 6 0 1.333812 0.022554 0.452117 3 6 0 1.151335 -1.191535 -0.179385 4 6 0 -1.097092 -1.219997 -0.198944 5 6 0 -1.364964 -0.016686 0.414711 6 6 0 -1.117225 1.192107 -0.191337 7 1 0 1.210912 2.142392 0.344608 8 1 0 1.359979 0.021412 1.527416 9 1 0 -1.540255 -0.023795 1.476065 10 1 0 -1.072459 1.240833 -1.262399 11 1 0 -1.331843 2.112762 0.315162 12 1 0 1.160427 1.274052 -1.253865 13 1 0 1.283602 -2.103577 0.368097 14 1 0 1.229978 -1.248046 -1.248112 15 1 0 -1.107496 -1.279764 -1.270666 16 1 0 -1.241526 -2.144963 0.324509 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5156017 3.6824013 2.3623296 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.1162373810 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.35D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aac211\3rdyearlab\physical\chair and boat\boat HF QST3 2_alix.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.987586 0.002887 -0.012943 0.156517 Ang= 18.07 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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=4724519. 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(RHF) = -231.599002866 A.U. after 14 cycles NFock= 14 Conv=0.58D-08 -V/T= 2.0017 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 -0.008398209 0.009435071 -0.002330620 2 6 0.011939394 -0.009543336 0.002874041 3 6 -0.009555612 0.009009744 -0.005183092 4 6 -0.001763451 -0.009577750 -0.002868557 5 6 0.002330237 0.013925750 0.004636744 6 6 0.003241210 -0.009181673 -0.000205527 7 1 0.000571450 -0.002842626 0.000469014 8 1 -0.000233587 -0.002385420 -0.000101386 9 1 -0.000369255 -0.000628328 -0.000298423 10 1 -0.001862548 0.003947714 0.001385244 11 1 -0.000072402 -0.000420327 0.000111375 12 1 0.000167121 -0.001464159 -0.000172530 13 1 0.001890879 -0.002487293 0.001191469 14 1 0.001686893 0.000235573 -0.000300319 15 1 0.000844217 -0.000165621 -0.000099158 16 1 -0.000416334 0.002142681 0.000891728 ------------------------------------------------------------------- Cartesian Forces: Max 0.013925750 RMS 0.004751859 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005067981 RMS 0.001761080 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.08177 0.00745 0.01722 0.02212 0.02739 Eigenvalues --- 0.03103 0.04594 0.05700 0.05736 0.05871 Eigenvalues --- 0.06360 0.06776 0.07034 0.07559 0.07743 Eigenvalues --- 0.08023 0.08107 0.08172 0.08261 0.08800 Eigenvalues --- 0.09476 0.10536 0.13989 0.15212 0.15468 Eigenvalues --- 0.18244 0.19785 0.24279 0.37226 0.37229 Eigenvalues --- 0.37229 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37231 0.37232 0.37367 0.47768 0.48183 Eigenvalues --- 0.51420 0.538651000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 D3 D35 D20 1 0.53762 -0.52801 0.21684 -0.20395 0.17970 D4 D36 R5 R10 D17 1 0.17664 -0.15289 -0.14695 -0.14229 0.14099 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05316 0.12417 0.00151 -0.08177 2 R2 -0.57751 -0.52801 -0.00048 0.00745 3 R3 0.00441 -0.00015 -0.00086 0.01722 4 R4 0.00332 -0.00351 -0.01073 0.02212 5 R5 -0.05152 -0.14695 -0.00032 0.02739 6 R6 0.00026 -0.00443 0.00511 0.03103 7 R7 0.58479 0.53762 -0.00078 0.04594 8 R8 -0.00374 0.00068 0.00214 0.05700 9 R9 -0.00267 0.00084 0.00066 0.05736 10 R10 -0.05422 -0.14229 -0.00159 0.05871 11 R11 -0.00267 -0.00042 0.00009 0.06360 12 R12 -0.00375 -0.00092 -0.00084 0.06776 13 R13 0.05524 0.12574 -0.00063 0.07034 14 R14 0.00026 -0.00111 0.00167 0.07559 15 R15 0.00332 -0.00073 0.00074 0.07743 16 R16 0.00442 -0.00032 -0.00176 0.08023 17 A1 0.10639 0.10395 -0.00047 0.08107 18 A2 -0.02928 -0.01651 0.00052 0.08172 19 A3 -0.01128 -0.04065 -0.00086 0.08261 20 A4 0.04180 0.07638 -0.00299 0.08800 21 A5 0.00315 0.00706 0.00153 0.09476 22 A6 -0.01684 -0.01362 -0.00187 0.10536 23 A7 0.00048 -0.00236 -0.00096 0.13989 24 A8 -0.00841 0.00313 -0.00070 0.15212 25 A9 0.00876 0.01029 -0.00009 0.15468 26 A10 -0.11127 -0.12481 0.00146 0.18244 27 A11 0.02915 0.00703 -0.00512 0.19785 28 A12 0.01068 0.04384 0.00386 0.24279 29 A13 -0.04106 -0.03587 0.00025 0.37226 30 A14 0.00168 -0.02447 0.00011 0.37229 31 A15 0.01729 0.01945 0.00003 0.37229 32 A16 -0.11445 -0.04639 -0.00035 0.37230 33 A17 0.00504 -0.11935 0.00001 0.37230 34 A18 -0.04047 -0.06173 0.00000 0.37230 35 A19 0.00758 0.02508 0.00000 0.37230 36 A20 0.03569 0.03379 0.00016 0.37231 37 A21 0.01666 0.02928 0.00001 0.37232 38 A22 0.00080 -0.01237 -0.00039 0.37367 39 A23 0.00779 0.01690 -0.00232 0.47768 40 A24 -0.00808 -0.01585 0.00595 0.48183 41 A25 0.10728 0.10554 0.00327 0.51420 42 A26 0.00345 0.04365 -0.00031 0.53865 43 A27 0.04143 0.00332 0.000001000.00000 44 A28 -0.00449 -0.01583 0.000001000.00000 45 A29 -0.04016 -0.03742 0.000001000.00000 46 A30 -0.01623 -0.00702 0.000001000.00000 47 D1 0.06478 0.06371 0.000001000.00000 48 D2 0.06035 0.02351 0.000001000.00000 49 D3 0.17413 0.21684 0.000001000.00000 50 D4 0.16969 0.17664 0.000001000.00000 51 D5 -0.00115 0.00216 0.000001000.00000 52 D6 -0.00559 -0.03804 0.000001000.00000 53 D7 -0.00200 0.02469 0.000001000.00000 54 D8 -0.00482 0.02560 0.000001000.00000 55 D9 0.00891 0.02403 0.000001000.00000 56 D10 -0.00777 -0.00293 0.000001000.00000 57 D11 -0.01059 -0.00202 0.000001000.00000 58 D12 0.00314 -0.00360 0.000001000.00000 59 D13 0.00404 0.00109 0.000001000.00000 60 D14 0.00122 0.00200 0.000001000.00000 61 D15 0.01496 0.00042 0.000001000.00000 62 D16 0.05383 0.02258 0.000001000.00000 63 D17 0.16369 0.14099 0.000001000.00000 64 D18 -0.00799 -0.07001 0.000001000.00000 65 D19 0.05517 0.06128 0.000001000.00000 66 D20 0.16503 0.17970 0.000001000.00000 67 D21 -0.00666 -0.03130 0.000001000.00000 68 D22 -0.00053 0.04276 0.000001000.00000 69 D23 -0.00634 0.03597 0.000001000.00000 70 D24 0.00768 0.03982 0.000001000.00000 71 D25 -0.00609 0.01243 0.000001000.00000 72 D26 -0.01190 0.00564 0.000001000.00000 73 D27 0.00212 0.00949 0.000001000.00000 74 D28 0.00623 0.02328 0.000001000.00000 75 D29 0.00042 0.01648 0.000001000.00000 76 D30 0.01444 0.02033 0.000001000.00000 77 D31 -0.04983 -0.10996 0.000001000.00000 78 D32 -0.05083 -0.05889 0.000001000.00000 79 D33 0.01009 0.05151 0.000001000.00000 80 D34 0.00908 0.10258 0.000001000.00000 81 D35 -0.16278 -0.20395 0.000001000.00000 82 D36 -0.16378 -0.15289 0.000001000.00000 83 D37 -0.06173 -0.00367 0.000001000.00000 84 D38 0.00255 0.10399 0.000001000.00000 85 D39 -0.17124 -0.06603 0.000001000.00000 86 D40 -0.05841 -0.05011 0.000001000.00000 87 D41 0.00587 0.05754 0.000001000.00000 88 D42 -0.16792 -0.11247 0.000001000.00000 RFO step: Lambda0=2.798465145D-05 Lambda=-5.61704025D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04394061 RMS(Int)= 0.00194068 Iteration 2 RMS(Cart)= 0.00224419 RMS(Int)= 0.00103848 Iteration 3 RMS(Cart)= 0.00000453 RMS(Int)= 0.00103848 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00103848 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59117 0.00420 0.00000 0.01401 0.01399 2.60517 R2 4.19444 0.00093 0.00000 -0.08549 -0.08560 4.10884 R3 2.02760 -0.00012 0.00000 0.00076 0.00076 2.02836 R4 2.02788 0.00015 0.00000 0.00109 0.00109 2.02897 R5 2.60899 -0.00479 0.00000 -0.00389 -0.00381 2.60518 R6 2.03262 -0.00011 0.00000 0.00077 0.00077 2.03339 R7 4.24941 -0.00055 0.00000 -0.11511 -0.11500 4.13442 R8 2.02567 0.00029 0.00000 0.00201 0.00201 2.02768 R9 2.02788 0.00015 0.00000 0.00067 0.00067 2.02855 R10 2.60226 -0.00173 0.00000 0.00429 0.00426 2.60653 R11 2.02850 0.00015 0.00000 0.00152 0.00152 2.03003 R12 2.02688 -0.00007 0.00000 0.00074 0.00074 2.02762 R13 2.59784 0.00243 0.00000 0.00322 0.00318 2.60103 R14 2.03288 0.00018 0.00000 0.00128 0.00128 2.03416 R15 2.02787 0.00027 0.00000 0.00228 0.00228 2.03016 R16 2.02669 0.00000 0.00000 0.00067 0.00067 2.02736 A1 1.73294 0.00152 0.00000 0.05295 0.05169 1.78463 A2 2.10137 0.00002 0.00000 -0.00571 -0.00985 2.09152 A3 2.09578 -0.00084 0.00000 -0.01592 -0.01652 2.07926 A4 1.68285 0.00353 0.00000 0.07550 0.07520 1.75806 A5 1.62229 -0.00230 0.00000 -0.03592 -0.03484 1.58745 A6 2.02429 -0.00023 0.00000 -0.01366 -0.01396 2.01033 A7 2.12968 0.00067 0.00000 -0.00153 -0.00332 2.12636 A8 2.05871 -0.00102 0.00000 -0.01125 -0.01081 2.04790 A9 2.04829 -0.00011 0.00000 0.00003 0.00042 2.04870 A10 1.71860 0.00303 0.00000 0.07698 0.07579 1.79439 A11 2.09242 0.00002 0.00000 0.00294 -0.00102 2.09140 A12 2.08537 0.00030 0.00000 -0.00367 -0.00330 2.08207 A13 1.68811 0.00233 0.00000 0.05138 0.05027 1.73839 A14 1.63479 -0.00336 0.00000 -0.05457 -0.05398 1.58081 A15 2.04295 -0.00112 0.00000 -0.02808 -0.02771 2.01524 A16 1.75134 0.00161 0.00000 0.02572 0.02531 1.77665 A17 1.58988 -0.00177 0.00000 0.00638 0.00647 1.59635 A18 1.71259 0.00168 0.00000 0.04674 0.04717 1.75976 A19 2.08482 0.00044 0.00000 -0.00242 -0.00284 2.08198 A20 2.10586 -0.00085 0.00000 -0.01425 -0.01617 2.08968 A21 2.02409 -0.00021 0.00000 -0.01445 -0.01550 2.00859 A22 2.13749 -0.00065 0.00000 -0.00722 -0.00693 2.13056 A23 2.05509 0.00008 0.00000 -0.00403 -0.00527 2.04982 A24 2.06023 -0.00004 0.00000 -0.00463 -0.00585 2.05438 A25 1.75973 0.00174 0.00000 0.03796 0.03719 1.79692 A26 1.53192 0.00073 0.00000 0.04282 0.04283 1.57475 A27 1.76163 0.00017 0.00000 -0.00217 -0.00156 1.76007 A28 2.07997 0.00022 0.00000 -0.00430 -0.00586 2.07412 A29 2.10663 -0.00069 0.00000 -0.00903 -0.00997 2.09666 A30 2.02722 -0.00057 0.00000 -0.01771 -0.01851 2.00871 D1 1.29437 -0.00507 0.00000 -0.13134 -0.13113 1.16325 D2 -1.51565 -0.00345 0.00000 -0.08719 -0.08712 -1.60277 D3 3.09452 0.00014 0.00000 -0.00864 -0.00913 3.08538 D4 0.28449 0.00176 0.00000 0.03551 0.03488 0.31936 D5 -0.43207 -0.00306 0.00000 -0.11713 -0.11648 -0.54855 D6 3.04109 -0.00144 0.00000 -0.07299 -0.07247 2.96862 D7 -0.02256 0.00118 0.00000 0.01009 0.01258 -0.00998 D8 -2.10456 0.00070 0.00000 0.00365 0.00497 -2.09959 D9 2.15032 0.00113 0.00000 0.01342 0.01520 2.16551 D10 -2.15715 -0.00014 0.00000 -0.01648 -0.01717 -2.17433 D11 2.04403 -0.00062 0.00000 -0.02292 -0.02478 2.01925 D12 0.01573 -0.00019 0.00000 -0.01315 -0.01456 0.00117 D13 2.09154 0.00004 0.00000 -0.00580 -0.00497 2.08657 D14 0.00954 -0.00044 0.00000 -0.01225 -0.01258 -0.00304 D15 -2.01877 -0.00001 0.00000 -0.00247 -0.00235 -2.02112 D16 -1.28058 0.00443 0.00000 0.12283 0.12298 -1.15760 D17 -3.07530 -0.00024 0.00000 0.01299 0.01318 -3.06213 D18 0.44933 0.00237 0.00000 0.10380 0.10367 0.55300 D19 1.53132 0.00266 0.00000 0.07691 0.07693 1.60825 D20 -0.26340 -0.00201 0.00000 -0.03293 -0.03287 -0.29627 D21 -3.02195 0.00060 0.00000 0.05788 0.05762 -2.96433 D22 0.00739 -0.00043 0.00000 -0.01258 -0.01445 -0.00705 D23 2.10570 -0.00017 0.00000 -0.01033 -0.01227 2.09343 D24 -2.14532 -0.00052 0.00000 -0.01960 -0.02177 -2.16709 D25 2.13068 0.00087 0.00000 0.02091 0.02240 2.15309 D26 -2.05420 0.00113 0.00000 0.02316 0.02458 -2.02962 D27 -0.02203 0.00077 0.00000 0.01389 0.01509 -0.00694 D28 -2.09644 -0.00052 0.00000 -0.00981 -0.00973 -2.10617 D29 0.00187 -0.00026 0.00000 -0.00757 -0.00756 -0.00569 D30 2.03404 -0.00061 0.00000 -0.01683 -0.01705 2.01699 D31 1.22171 -0.00288 0.00000 -0.05907 -0.05917 1.16254 D32 -1.65224 -0.00025 0.00000 0.01014 0.01022 -1.64202 D33 -0.47476 -0.00186 0.00000 -0.08119 -0.08109 -0.55585 D34 2.93448 0.00077 0.00000 -0.01198 -0.01170 2.92278 D35 3.07128 -0.00006 0.00000 0.00987 0.00922 3.08050 D36 0.19734 0.00257 0.00000 0.07908 0.07860 0.27593 D37 -1.21990 0.00300 0.00000 0.05738 0.05767 -1.16223 D38 0.41236 0.00490 0.00000 0.12807 0.12789 0.54024 D39 -3.13563 0.00186 0.00000 0.03726 0.03782 -3.09781 D40 1.65329 0.00038 0.00000 -0.01195 -0.01180 1.64149 D41 -2.99763 0.00228 0.00000 0.05875 0.05842 -2.93921 D42 -0.26243 -0.00076 0.00000 -0.03206 -0.03165 -0.29408 Item Value Threshold Converged? Maximum Force 0.005068 0.000450 NO RMS Force 0.001761 0.000300 NO Maximum Displacement 0.256410 0.001800 NO RMS Displacement 0.043311 0.001200 NO Predicted change in Energy=-3.310767D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.647548 -1.893929 0.677478 2 6 0 -1.582620 -1.881326 -0.197903 3 6 0 -0.325145 -1.472950 0.192644 4 6 0 -0.614978 0.654298 0.613902 5 6 0 -1.953835 0.818866 0.326003 6 6 0 -2.941497 0.223043 1.077006 7 1 0 -3.624052 -2.168528 0.326558 8 1 0 -1.807883 -1.852472 -1.249690 9 1 0 -2.210937 1.152735 -0.664521 10 1 0 -2.766162 0.054267 2.123389 11 1 0 -3.971759 0.339334 0.801322 12 1 0 -2.466163 -2.083588 1.718597 13 1 0 0.463337 -1.406096 -0.532034 14 1 0 -0.008926 -1.641312 1.204563 15 1 0 -0.309464 0.521900 1.635240 16 1 0 0.125078 1.089819 -0.029455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378595 0.000000 3 C 2.409532 1.378601 0.000000 4 C 3.260191 2.832798 2.187840 0.000000 5 C 2.822061 2.775484 2.814753 1.379314 0.000000 6 C 2.174304 2.810749 3.240955 2.411045 1.376404 7 H 1.073363 2.127202 3.374100 4.135872 3.422593 8 H 2.102553 1.076025 2.103064 3.343635 3.104860 9 H 3.357641 3.133375 3.344423 2.104731 1.076432 10 H 2.429032 3.245873 3.466805 2.695586 2.115440 11 H 2.599295 3.411417 4.117360 3.376730 2.127885 12 H 1.073685 2.120031 2.699142 3.484717 3.259760 13 H 3.373204 2.126835 1.073001 2.592519 3.395497 14 H 2.702585 2.121563 1.073462 2.446631 3.256841 15 H 3.495737 3.279761 2.461860 1.074244 2.122793 16 H 4.134001 3.431080 2.611477 1.072972 2.126416 6 7 8 9 10 6 C 0.000000 7 H 2.597819 0.000000 8 H 3.317583 2.425472 0.000000 9 H 2.104984 3.742982 3.088065 0.000000 10 H 1.074312 2.984191 3.991443 3.047515 0.000000 11 H 1.072830 2.575980 3.700408 2.431215 1.811792 12 H 2.440928 1.812648 3.049175 4.027180 2.196425 13 H 4.103169 4.245613 2.423370 3.703635 4.428724 14 H 3.477365 3.757391 3.050277 4.018585 3.364756 15 H 2.707128 4.465147 4.025633 3.049993 2.548006 16 H 3.373342 4.979914 3.725908 2.421618 3.750516 11 12 13 14 15 11 H 0.000000 12 H 2.996459 0.000000 13 H 4.949186 3.755836 0.000000 14 H 4.448552 2.549089 1.814973 0.000000 15 H 3.760473 3.383321 3.001910 2.226048 0.000000 16 H 4.247056 4.454293 2.568384 2.999972 1.811786 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 1.148113 1.154106 -0.185317 2 6 0 1.388738 -0.061241 0.419295 3 6 0 1.032389 -1.252627 -0.175815 4 6 0 -1.153253 -1.155127 -0.186049 5 6 0 -1.383941 0.063510 0.417452 6 6 0 -1.023944 1.252424 -0.175315 7 1 0 1.391702 2.064052 0.329241 8 1 0 1.528416 -0.063303 1.486214 9 1 0 -1.556927 0.066177 1.479891 10 1 0 -1.030088 1.319609 -1.247507 11 1 0 -1.181632 2.180324 0.339565 12 1 0 1.163918 1.216992 -1.257043 13 1 0 1.167899 -2.175583 0.354392 14 1 0 1.044744 -1.329287 -1.246465 15 1 0 -1.178786 -1.224033 -1.257777 16 1 0 -1.397857 -2.061221 0.333981 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5368658 3.6968672 2.3600885 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.2882088092 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.49D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aac211\3rdyearlab\physical\chair and boat\boat HF QST3 2_alix.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999489 -0.000287 -0.007858 0.030976 Ang= -3.66 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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=4724533. 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(RHF) = -231.602388706 A.U. after 13 cycles NFock= 13 Conv=0.32D-08 -V/T= 2.0017 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 -0.001770811 0.003686891 0.000558902 2 6 0.001862264 0.001032041 0.000066194 3 6 -0.000163057 0.003533055 -0.000526846 4 6 -0.001638177 -0.002761594 -0.001429631 5 6 0.002769120 0.003707882 -0.000633493 6 6 -0.001432759 -0.005189625 0.002181298 7 1 -0.000298069 0.000103220 0.000334539 8 1 0.000275991 -0.001711876 -0.000314769 9 1 -0.000113019 -0.000105474 0.000106851 10 1 -0.000784596 0.001058516 0.000118190 11 1 -0.000424258 -0.000008122 -0.000212607 12 1 -0.000162397 -0.001105119 -0.000052364 13 1 0.000757551 -0.000849082 0.000351002 14 1 0.000575304 -0.000819500 -0.000121780 15 1 -0.000044522 -0.000536912 -0.000314827 16 1 0.000591435 -0.000034300 -0.000110658 ------------------------------------------------------------------- Cartesian Forces: Max 0.005189625 RMS 0.001527841 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003727048 RMS 0.000717725 Search for a saddle point. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.08020 0.00743 0.01666 0.01938 0.02767 Eigenvalues --- 0.03229 0.04669 0.05445 0.05538 0.05807 Eigenvalues --- 0.06551 0.06822 0.07038 0.07337 0.07630 Eigenvalues --- 0.08000 0.08241 0.08319 0.08384 0.08849 Eigenvalues --- 0.09900 0.10855 0.14569 0.15036 0.15192 Eigenvalues --- 0.18539 0.19878 0.24289 0.37226 0.37229 Eigenvalues --- 0.37229 0.37230 0.37230 0.37230 0.37231 Eigenvalues --- 0.37231 0.37232 0.37367 0.47812 0.48091 Eigenvalues --- 0.51530 0.538731000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 D3 D35 D20 1 0.54019 -0.53443 -0.20864 0.19992 -0.17514 D4 R5 D36 R10 D17 1 -0.17272 0.14714 0.14516 0.14132 -0.14036 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05295 -0.12469 -0.00127 -0.08020 2 R2 -0.58061 0.54019 -0.00007 0.00743 3 R3 0.00423 0.00008 -0.00040 0.01666 4 R4 0.00313 0.00348 -0.00312 0.01938 5 R5 -0.05317 0.14714 -0.00008 0.02767 6 R6 0.00011 0.00440 -0.00050 0.03229 7 R7 0.58452 -0.53443 -0.00028 0.04669 8 R8 -0.00394 -0.00077 -0.00035 0.05445 9 R9 -0.00285 -0.00085 0.00089 0.05538 10 R10 -0.05253 0.14132 -0.00027 0.05807 11 R11 -0.00286 0.00032 0.00011 0.06551 12 R12 -0.00394 0.00089 -0.00070 0.06822 13 R13 0.05385 -0.12537 0.00037 0.07038 14 R14 0.00011 0.00105 0.00037 0.07337 15 R15 0.00313 0.00060 0.00058 0.07630 16 R16 0.00423 0.00031 -0.00049 0.08000 17 A1 0.10816 -0.10639 -0.00034 0.08241 18 A2 -0.04190 0.02907 0.00009 0.08319 19 A3 -0.01216 0.04355 -0.00019 0.08384 20 A4 0.04299 -0.08052 -0.00016 0.08849 21 A5 0.00118 -0.00336 0.00018 0.09900 22 A6 -0.01965 0.02008 -0.00009 0.10855 23 A7 0.00014 0.00298 0.00199 0.14569 24 A8 -0.00691 -0.00429 -0.00005 0.15036 25 A9 0.00716 -0.00996 -0.00011 0.15192 26 A10 -0.11205 0.11922 0.00243 0.18539 27 A11 0.04057 -0.01483 0.00111 0.19878 28 A12 0.01159 -0.04672 -0.00044 0.24289 29 A13 -0.04186 0.03217 -0.00002 0.37226 30 A14 0.00213 0.02556 0.00046 0.37229 31 A15 0.01874 -0.02196 -0.00016 0.37229 32 A16 -0.11080 0.04368 0.00005 0.37230 33 A17 0.00195 0.11745 0.00000 0.37230 34 A18 -0.04300 0.05886 0.00000 0.37230 35 A19 0.01215 -0.02904 -0.00023 0.37231 36 A20 0.04183 -0.03852 0.00057 0.37231 37 A21 0.01985 -0.03608 0.00003 0.37232 38 A22 0.00049 0.01327 0.00030 0.37367 39 A23 0.00725 -0.01701 -0.00180 0.47812 40 A24 -0.00731 0.01900 0.00232 0.48091 41 A25 0.10911 -0.10779 -0.00070 0.51530 42 A26 0.00148 -0.04607 0.00313 0.53873 43 A27 0.04178 -0.00304 0.000001000.00000 44 A28 -0.01193 0.02347 0.000001000.00000 45 A29 -0.04310 0.04011 0.000001000.00000 46 A30 -0.01941 0.01199 0.000001000.00000 47 D1 0.05865 -0.04862 0.000001000.00000 48 D2 0.05602 -0.01269 0.000001000.00000 49 D3 0.16790 -0.20864 0.000001000.00000 50 D4 0.16527 -0.17272 0.000001000.00000 51 D5 -0.00334 0.00553 0.000001000.00000 52 D6 -0.00597 0.04145 0.000001000.00000 53 D7 -0.00053 -0.02745 0.000001000.00000 54 D8 -0.00341 -0.02478 0.000001000.00000 55 D9 0.01210 -0.02688 0.000001000.00000 56 D10 -0.01219 0.01216 0.000001000.00000 57 D11 -0.01507 0.01483 0.000001000.00000 58 D12 0.00044 0.01273 0.000001000.00000 59 D13 0.00292 0.00123 0.000001000.00000 60 D14 0.00004 0.00390 0.000001000.00000 61 D15 0.01554 0.00180 0.000001000.00000 62 D16 0.05359 -0.02545 0.000001000.00000 63 D17 0.16423 -0.14036 0.000001000.00000 64 D18 -0.00737 0.06184 0.000001000.00000 65 D19 0.05335 -0.06023 0.000001000.00000 66 D20 0.16399 -0.17514 0.000001000.00000 67 D21 -0.00761 0.02706 0.000001000.00000 68 D22 0.00024 -0.04749 0.000001000.00000 69 D23 -0.00353 -0.04067 0.000001000.00000 70 D24 0.01205 -0.04410 0.000001000.00000 71 D25 -0.01174 -0.00876 0.000001000.00000 72 D26 -0.01552 -0.00194 0.000001000.00000 73 D27 0.00006 -0.00537 0.000001000.00000 74 D28 0.00384 -0.02318 0.000001000.00000 75 D29 0.00006 -0.01636 0.000001000.00000 76 D30 0.01564 -0.01979 0.000001000.00000 77 D31 -0.05293 0.11428 0.000001000.00000 78 D32 -0.05302 0.05952 0.000001000.00000 79 D33 0.00745 -0.04233 0.000001000.00000 80 D34 0.00736 -0.09708 0.000001000.00000 81 D35 -0.16349 0.19992 0.000001000.00000 82 D36 -0.16358 0.14516 0.000001000.00000 83 D37 -0.05884 0.00340 0.000001000.00000 84 D38 0.00320 -0.10703 0.000001000.00000 85 D39 -0.16815 0.06486 0.000001000.00000 86 D40 -0.05608 0.05169 0.000001000.00000 87 D41 0.00596 -0.05874 0.000001000.00000 88 D42 -0.16539 0.11316 0.000001000.00000 RFO step: Lambda0=2.019284625D-05 Lambda=-6.48024996D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01462561 RMS(Int)= 0.00021573 Iteration 2 RMS(Cart)= 0.00024507 RMS(Int)= 0.00008310 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00008310 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60517 0.00245 0.00000 0.00590 0.00588 2.61105 R2 4.10884 -0.00202 0.00000 -0.03784 -0.03786 4.07098 R3 2.02836 0.00014 0.00000 0.00073 0.00073 2.02909 R4 2.02897 0.00012 0.00000 0.00065 0.00065 2.02962 R5 2.60518 0.00019 0.00000 0.00312 0.00309 2.60827 R6 2.03339 0.00020 0.00000 0.00079 0.00079 2.03418 R7 4.13442 -0.00166 0.00000 -0.06094 -0.06093 4.07349 R8 2.02768 0.00027 0.00000 0.00130 0.00130 2.02898 R9 2.02855 0.00018 0.00000 0.00064 0.00064 2.02919 R10 2.60653 -0.00041 0.00000 0.00418 0.00421 2.61074 R11 2.03003 -0.00025 0.00000 -0.00067 -0.00067 2.02936 R12 2.02762 0.00046 0.00000 0.00185 0.00185 2.02947 R13 2.60103 0.00373 0.00000 0.00715 0.00716 2.60818 R14 2.03416 -0.00010 0.00000 -0.00027 -0.00027 2.03389 R15 2.03016 -0.00018 0.00000 -0.00026 -0.00026 2.02989 R16 2.02736 0.00046 0.00000 0.00187 0.00187 2.02922 A1 1.78463 0.00095 0.00000 0.01723 0.01708 1.80171 A2 2.09152 0.00022 0.00000 -0.00182 -0.00202 2.08950 A3 2.07926 -0.00037 0.00000 -0.00367 -0.00374 2.07553 A4 1.75806 -0.00036 0.00000 0.00900 0.00904 1.76710 A5 1.58745 0.00007 0.00000 -0.00180 -0.00175 1.58570 A6 2.01033 -0.00020 0.00000 -0.00668 -0.00674 2.00359 A7 2.12636 0.00057 0.00000 0.00379 0.00365 2.13001 A8 2.04790 -0.00015 0.00000 -0.00076 -0.00070 2.04719 A9 2.04870 -0.00028 0.00000 -0.00054 -0.00050 2.04820 A10 1.79439 -0.00100 0.00000 0.01308 0.01288 1.80727 A11 2.09140 0.00019 0.00000 0.00199 0.00159 2.09298 A12 2.08207 0.00000 0.00000 -0.00477 -0.00487 2.07720 A13 1.73839 0.00116 0.00000 0.02351 0.02343 1.76182 A14 1.58081 0.00049 0.00000 -0.00357 -0.00347 1.57734 A15 2.01524 -0.00048 0.00000 -0.01316 -0.01327 2.00198 A16 1.77665 0.00146 0.00000 0.01770 0.01765 1.79431 A17 1.59635 -0.00088 0.00000 -0.00396 -0.00393 1.59242 A18 1.75976 -0.00069 0.00000 0.00741 0.00737 1.76713 A19 2.08198 -0.00020 0.00000 -0.00551 -0.00553 2.07645 A20 2.08968 0.00015 0.00000 0.00020 -0.00003 2.08966 A21 2.00859 0.00006 0.00000 -0.00541 -0.00545 2.00314 A22 2.13056 0.00001 0.00000 0.00080 0.00076 2.13132 A23 2.04982 -0.00010 0.00000 -0.00397 -0.00406 2.04576 A24 2.05438 -0.00006 0.00000 -0.00345 -0.00356 2.05083 A25 1.79692 -0.00090 0.00000 0.00403 0.00392 1.80084 A26 1.57475 0.00061 0.00000 0.01430 0.01430 1.58905 A27 1.76007 0.00065 0.00000 0.00164 0.00169 1.76176 A28 2.07412 0.00034 0.00000 0.00241 0.00232 2.07644 A29 2.09666 -0.00020 0.00000 -0.00468 -0.00469 2.09197 A30 2.00871 -0.00028 0.00000 -0.00705 -0.00712 2.00159 D1 1.16325 -0.00016 0.00000 -0.03371 -0.03378 1.12947 D2 -1.60277 -0.00053 0.00000 -0.04099 -0.04103 -1.64380 D3 3.08538 0.00016 0.00000 -0.01150 -0.01157 3.07381 D4 0.31936 -0.00021 0.00000 -0.01878 -0.01883 0.30054 D5 -0.54855 -0.00069 0.00000 -0.04072 -0.04069 -0.58924 D6 2.96862 -0.00106 0.00000 -0.04800 -0.04795 2.92067 D7 -0.00998 0.00056 0.00000 0.00548 0.00555 -0.00444 D8 -2.09959 0.00017 0.00000 -0.00139 -0.00135 -2.10094 D9 2.16551 0.00026 0.00000 0.00259 0.00263 2.16814 D10 -2.17433 0.00011 0.00000 -0.00251 -0.00255 -2.17687 D11 2.01925 -0.00028 0.00000 -0.00938 -0.00945 2.00980 D12 0.00117 -0.00019 0.00000 -0.00540 -0.00546 -0.00429 D13 2.08657 0.00034 0.00000 0.00372 0.00375 2.09032 D14 -0.00304 -0.00005 0.00000 -0.00314 -0.00315 -0.00619 D15 -2.02112 0.00004 0.00000 0.00084 0.00084 -2.02028 D16 -1.15760 0.00038 0.00000 0.03329 0.03332 -1.12428 D17 -3.06213 -0.00045 0.00000 -0.00556 -0.00551 -3.06763 D18 0.55300 0.00036 0.00000 0.03541 0.03535 0.58835 D19 1.60825 0.00077 0.00000 0.04053 0.04054 1.64879 D20 -0.29627 -0.00005 0.00000 0.00168 0.00171 -0.29457 D21 -2.96433 0.00076 0.00000 0.04265 0.04256 -2.92177 D22 -0.00705 0.00019 0.00000 -0.00209 -0.00220 -0.00925 D23 2.09343 -0.00003 0.00000 -0.00612 -0.00624 2.08719 D24 -2.16709 -0.00025 0.00000 -0.01166 -0.01184 -2.17892 D25 2.15309 0.00048 0.00000 0.01381 0.01394 2.16703 D26 -2.02962 0.00027 0.00000 0.00979 0.00990 -2.01971 D27 -0.00694 0.00004 0.00000 0.00425 0.00430 -0.00264 D28 -2.10617 0.00020 0.00000 0.00192 0.00194 -2.10423 D29 -0.00569 -0.00002 0.00000 -0.00210 -0.00210 -0.00779 D30 2.01699 -0.00024 0.00000 -0.00764 -0.00770 2.00928 D31 1.16254 -0.00035 0.00000 -0.02018 -0.02024 1.14230 D32 -1.64202 0.00018 0.00000 0.00284 0.00279 -1.63923 D33 -0.55585 -0.00012 0.00000 -0.02445 -0.02443 -0.58028 D34 2.92278 0.00041 0.00000 -0.00143 -0.00140 2.92137 D35 3.08050 -0.00013 0.00000 0.00109 0.00106 3.08155 D36 0.27593 0.00040 0.00000 0.02411 0.02409 0.30003 D37 -1.16223 0.00077 0.00000 0.02462 0.02462 -1.13762 D38 0.54024 0.00107 0.00000 0.04461 0.04460 0.58484 D39 -3.09781 0.00069 0.00000 0.02191 0.02194 -3.07587 D40 1.64149 0.00023 0.00000 0.00145 0.00143 1.64292 D41 -2.93921 0.00053 0.00000 0.02144 0.02141 -2.91780 D42 -0.29408 0.00015 0.00000 -0.00127 -0.00124 -0.29533 Item Value Threshold Converged? Maximum Force 0.003727 0.000450 NO RMS Force 0.000718 0.000300 NO Maximum Displacement 0.080689 0.001800 NO RMS Displacement 0.014595 0.001200 NO Predicted change in Energy=-3.225604D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.651367 -1.877941 0.674529 2 6 0 -1.578083 -1.883455 -0.195615 3 6 0 -0.323286 -1.454029 0.186659 4 6 0 -0.612981 0.639904 0.608710 5 6 0 -1.954842 0.824351 0.336589 6 6 0 -2.944954 0.216964 1.082030 7 1 0 -3.624881 -2.160928 0.320802 8 1 0 -1.797057 -1.895171 -1.249484 9 1 0 -2.214500 1.165427 -0.650652 10 1 0 -2.781389 0.055922 2.131392 11 1 0 -3.974643 0.336749 0.801891 12 1 0 -2.476466 -2.072516 1.716203 13 1 0 0.470169 -1.408598 -0.535264 14 1 0 -0.001372 -1.620463 1.197459 15 1 0 -0.303084 0.501332 1.627536 16 1 0 0.126183 1.086514 -0.029685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381709 0.000000 3 C 2.416129 1.380237 0.000000 4 C 3.240200 2.818813 2.155599 0.000000 5 C 2.811003 2.785212 2.806327 1.381543 0.000000 6 C 2.154270 2.812913 3.235283 2.416819 1.380191 7 H 1.073747 2.129098 3.379087 4.122996 3.420698 8 H 2.105224 1.076442 2.104546 3.358799 3.152194 9 H 3.347991 3.147661 3.337564 2.104051 1.076290 10 H 2.424702 3.259462 3.479111 2.713225 2.120138 11 H 2.583047 3.415820 4.113126 3.380827 2.129286 12 H 1.074027 2.120822 2.712603 3.472224 3.250733 13 H 3.380513 2.129832 1.073689 2.584231 3.409819 14 H 2.713343 2.120339 1.073800 2.414529 3.245653 15 H 3.476146 3.261397 2.428986 1.073892 2.121129 16 H 4.122947 3.428231 2.589051 1.073951 2.129213 6 7 8 9 10 6 C 0.000000 7 H 2.587690 0.000000 8 H 3.348842 2.424327 0.000000 9 H 2.106023 3.741328 3.146445 0.000000 10 H 1.074173 2.983980 4.025667 3.048300 0.000000 11 H 1.073818 2.567522 3.732491 2.427898 1.808394 12 H 2.421440 1.809369 3.047679 4.019316 2.189888 13 H 4.113534 4.250680 2.426351 3.721071 4.452921 14 H 3.471907 3.767022 3.047538 4.009319 3.378016 15 H 2.712548 4.453034 4.031430 3.047076 2.567928 16 H 3.379928 4.973851 3.751960 2.422937 3.766477 11 12 13 14 15 11 H 0.000000 12 H 2.980781 0.000000 13 H 4.958888 3.767300 0.000000 14 H 4.446801 2.568957 1.808195 0.000000 15 H 3.766844 3.369888 2.987215 2.185866 0.000000 16 H 4.250933 4.449873 2.568953 2.974874 1.809168 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 1.097159 1.190524 -0.181892 2 6 0 1.396015 -0.021966 0.409441 3 6 0 1.055050 -1.225228 -0.174478 4 6 0 -1.100263 -1.190701 -0.180782 5 6 0 -1.388845 0.021998 0.414820 6 6 0 -1.056805 1.225715 -0.173178 7 1 0 1.323637 2.104565 0.334024 8 1 0 1.581235 -0.021689 1.469828 9 1 0 -1.564936 0.019333 1.476604 10 1 0 -1.079441 1.305375 -1.244154 11 1 0 -1.243519 2.145297 0.348924 12 1 0 1.110016 1.262971 -1.253396 13 1 0 1.242665 -2.145327 0.346123 14 1 0 1.063924 -1.305560 -1.245232 15 1 0 -1.121501 -1.262197 -1.252080 16 1 0 -1.325947 -2.104817 0.335774 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5266825 3.7311984 2.3653425 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.4604100215 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.49D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aac211\3rdyearlab\physical\chair and boat\boat HF QST3 2_alix.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999879 -0.000543 -0.001473 -0.015445 Ang= -1.78 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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=4724519. 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(RHF) = -231.602735905 A.U. after 12 cycles NFock= 12 Conv=0.49D-08 -V/T= 2.0017 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 0.001103037 0.001244009 0.000492443 2 6 -0.000811792 0.000458699 -0.000983839 3 6 0.000425978 0.001252457 0.001500241 4 6 -0.001628724 -0.001014111 -0.000253244 5 6 0.001243496 0.001204844 -0.000631972 6 6 0.000046124 -0.001954171 0.000425187 7 1 -0.000039963 0.000168601 -0.000038408 8 1 0.000028400 -0.000151010 -0.000054873 9 1 -0.000315626 -0.000046246 -0.000060523 10 1 0.000046352 0.000252711 0.000016645 11 1 0.000138240 0.000194215 -0.000251903 12 1 -0.000041357 -0.000374263 0.000001019 13 1 -0.000200633 -0.000242832 -0.000265050 14 1 0.000101580 -0.000730042 0.000074548 15 1 0.000026339 0.000076201 0.000170281 16 1 -0.000121450 -0.000339061 -0.000140553 ------------------------------------------------------------------- Cartesian Forces: Max 0.001954171 RMS 0.000667464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001160511 RMS 0.000335466 Search for a saddle point. Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07948 0.00748 0.01649 0.01691 0.02777 Eigenvalues --- 0.03223 0.04681 0.05405 0.05456 0.05778 Eigenvalues --- 0.06564 0.06833 0.07079 0.07294 0.07595 Eigenvalues --- 0.07996 0.08310 0.08349 0.08463 0.08910 Eigenvalues --- 0.10025 0.10959 0.14676 0.15058 0.15128 Eigenvalues --- 0.18609 0.19901 0.24342 0.37226 0.37229 Eigenvalues --- 0.37229 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37232 0.37233 0.37366 0.47770 0.48064 Eigenvalues --- 0.51576 0.538911000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 D3 D35 D20 1 0.54824 -0.52856 -0.20529 0.19912 -0.17437 D4 R5 D36 R10 D17 1 -0.16918 0.14685 0.14061 0.14028 -0.13931 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05296 -0.12575 -0.00042 -0.07948 2 R2 -0.58305 0.54824 0.00006 0.00748 3 R3 0.00410 0.00000 -0.00020 0.01649 4 R4 0.00300 0.00346 -0.00061 0.01691 5 R5 -0.05330 0.14685 0.00000 0.02777 6 R6 0.00001 0.00435 -0.00006 0.03223 7 R7 0.58333 -0.52856 0.00034 0.04681 8 R8 -0.00408 -0.00089 0.00036 0.05405 9 R9 -0.00298 -0.00076 0.00014 0.05456 10 R10 -0.05259 0.14028 -0.00009 0.05778 11 R11 -0.00298 0.00044 0.00012 0.06564 12 R12 -0.00408 0.00063 -0.00037 0.06833 13 R13 0.05300 -0.12560 0.00021 0.07079 14 R14 0.00001 0.00112 0.00025 0.07294 15 R15 0.00300 0.00054 -0.00017 0.07595 16 R16 0.00410 0.00013 0.00030 0.07996 17 A1 0.10989 -0.10897 0.00031 0.08310 18 A2 -0.04469 0.03239 0.00017 0.08349 19 A3 -0.01304 0.04501 0.00067 0.08463 20 A4 0.04317 -0.08345 0.00022 0.08910 21 A5 -0.00061 -0.00139 0.00003 0.10025 22 A6 -0.02040 0.02268 0.00025 0.10959 23 A7 0.00020 0.00200 -0.00110 0.14676 24 A8 -0.00677 -0.00389 -0.00041 0.15058 25 A9 0.00657 -0.00925 -0.00011 0.15128 26 A10 -0.11046 0.11471 0.00063 0.18609 27 A11 0.04430 -0.01826 -0.00019 0.19901 28 A12 0.01274 -0.04757 -0.00200 0.24342 29 A13 -0.04243 0.02895 0.00009 0.37226 30 A14 0.00092 0.02771 0.00008 0.37229 31 A15 0.01985 -0.02190 0.00002 0.37229 32 A16 -0.10972 0.04301 0.00010 0.37230 33 A17 0.00047 0.11708 0.00004 0.37230 34 A18 -0.04308 0.05625 0.00001 0.37230 35 A19 0.01345 -0.02973 0.00003 0.37230 36 A20 0.04387 -0.04025 0.00005 0.37232 37 A21 0.02053 -0.03679 -0.00026 0.37233 38 A22 -0.00020 0.01290 0.00022 0.37366 39 A23 0.00704 -0.01577 -0.00048 0.47770 40 A24 -0.00679 0.02029 0.00002 0.48064 41 A25 0.10997 -0.10871 -0.00119 0.51576 42 A26 -0.00034 -0.04780 -0.00059 0.53891 43 A27 0.04253 -0.00329 0.000001000.00000 44 A28 -0.01370 0.02547 0.000001000.00000 45 A29 -0.04364 0.04057 0.000001000.00000 46 A30 -0.02029 0.01442 0.000001000.00000 47 D1 0.05497 -0.03987 0.000001000.00000 48 D2 0.05367 -0.00376 0.000001000.00000 49 D3 0.16499 -0.20529 0.000001000.00000 50 D4 0.16368 -0.16918 0.000001000.00000 51 D5 -0.00536 0.01206 0.000001000.00000 52 D6 -0.00667 0.04817 0.000001000.00000 53 D7 -0.00026 -0.02807 0.000001000.00000 54 D8 -0.00319 -0.02402 0.000001000.00000 55 D9 0.01291 -0.02778 0.000001000.00000 56 D10 -0.01341 0.01526 0.000001000.00000 57 D11 -0.01634 0.01931 0.000001000.00000 58 D12 -0.00023 0.01555 0.000001000.00000 59 D13 0.00284 0.00161 0.000001000.00000 60 D14 -0.00009 0.00566 0.000001000.00000 61 D15 0.01602 0.00190 0.000001000.00000 62 D16 0.05485 -0.03025 0.000001000.00000 63 D17 0.16516 -0.13931 0.000001000.00000 64 D18 -0.00564 0.05554 0.000001000.00000 65 D19 0.05350 -0.06531 0.000001000.00000 66 D20 0.16381 -0.17437 0.000001000.00000 67 D21 -0.00699 0.02048 0.000001000.00000 68 D22 0.00033 -0.04806 0.000001000.00000 69 D23 -0.00279 -0.03992 0.000001000.00000 70 D24 0.01326 -0.04395 0.000001000.00000 71 D25 -0.01327 -0.00975 0.000001000.00000 72 D26 -0.01639 -0.00161 0.000001000.00000 73 D27 -0.00034 -0.00564 0.000001000.00000 74 D28 0.00307 -0.02329 0.000001000.00000 75 D29 -0.00006 -0.01515 0.000001000.00000 76 D30 0.01599 -0.01919 0.000001000.00000 77 D31 -0.05509 0.11786 0.000001000.00000 78 D32 -0.05392 0.05935 0.000001000.00000 79 D33 0.00539 -0.03718 0.000001000.00000 80 D34 0.00656 -0.09569 0.000001000.00000 81 D35 -0.16502 0.19912 0.000001000.00000 82 D36 -0.16384 0.14061 0.000001000.00000 83 D37 -0.05567 0.00000 0.000001000.00000 84 D38 0.00505 -0.11335 0.000001000.00000 85 D39 -0.16564 0.06164 0.000001000.00000 86 D40 -0.05415 0.05164 0.000001000.00000 87 D41 0.00657 -0.06171 0.000001000.00000 88 D42 -0.16411 0.11328 0.000001000.00000 RFO step: Lambda0=2.257249218D-06 Lambda=-7.55931408D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00351501 RMS(Int)= 0.00001671 Iteration 2 RMS(Cart)= 0.00001632 RMS(Int)= 0.00000975 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000975 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61105 -0.00055 0.00000 -0.00157 -0.00158 2.60947 R2 4.07098 -0.00100 0.00000 -0.00869 -0.00869 4.06229 R3 2.02909 0.00000 0.00000 0.00006 0.00006 2.02915 R4 2.02962 0.00006 0.00000 0.00026 0.00026 2.02988 R5 2.60827 0.00007 0.00000 0.00084 0.00084 2.60911 R6 2.03418 0.00005 0.00000 0.00008 0.00008 2.03426 R7 4.07349 -0.00065 0.00000 -0.01656 -0.01656 4.05693 R8 2.02898 0.00002 0.00000 0.00017 0.00017 2.02915 R9 2.02919 0.00021 0.00000 0.00068 0.00068 2.02987 R10 2.61074 -0.00116 0.00000 -0.00081 -0.00081 2.60993 R11 2.02936 0.00016 0.00000 0.00049 0.00049 2.02985 R12 2.02947 -0.00014 0.00000 -0.00037 -0.00037 2.02911 R13 2.60818 0.00019 0.00000 0.00011 0.00012 2.60830 R14 2.03389 0.00012 0.00000 0.00032 0.00032 2.03421 R15 2.02989 -0.00001 0.00000 -0.00003 -0.00003 2.02986 R16 2.02922 -0.00005 0.00000 -0.00002 -0.00002 2.02920 A1 1.80171 0.00037 0.00000 0.00319 0.00319 1.80490 A2 2.08950 -0.00002 0.00000 -0.00204 -0.00204 2.08746 A3 2.07553 -0.00008 0.00000 0.00058 0.00057 2.07610 A4 1.76710 -0.00046 0.00000 -0.00239 -0.00238 1.76472 A5 1.58570 0.00030 0.00000 0.00376 0.00376 1.58946 A6 2.00359 -0.00001 0.00000 -0.00074 -0.00074 2.00285 A7 2.13001 -0.00086 0.00000 -0.00429 -0.00428 2.12573 A8 2.04719 0.00045 0.00000 0.00260 0.00260 2.04979 A9 2.04820 0.00044 0.00000 0.00250 0.00249 2.05070 A10 1.80727 -0.00052 0.00000 0.00048 0.00048 1.80775 A11 2.09298 -0.00019 0.00000 -0.00448 -0.00450 2.08848 A12 2.07720 -0.00005 0.00000 -0.00108 -0.00111 2.07609 A13 1.76182 0.00020 0.00000 0.00522 0.00523 1.76704 A14 1.57734 0.00080 0.00000 0.00849 0.00849 1.58583 A15 2.00198 0.00005 0.00000 -0.00115 -0.00120 2.00077 A16 1.79431 0.00074 0.00000 0.00730 0.00731 1.80162 A17 1.59242 -0.00012 0.00000 0.00115 0.00115 1.59358 A18 1.76713 -0.00054 0.00000 -0.00137 -0.00138 1.76575 A19 2.07645 -0.00006 0.00000 -0.00113 -0.00115 2.07530 A20 2.08966 -0.00009 0.00000 -0.00200 -0.00201 2.08765 A21 2.00314 0.00010 0.00000 -0.00051 -0.00051 2.00263 A22 2.13132 -0.00103 0.00000 -0.00522 -0.00524 2.12609 A23 2.04576 0.00078 0.00000 0.00347 0.00346 2.04921 A24 2.05083 0.00018 0.00000 -0.00099 -0.00099 2.04983 A25 1.80084 -0.00007 0.00000 0.00162 0.00164 1.80247 A26 1.58905 0.00021 0.00000 0.00403 0.00402 1.59306 A27 1.76176 0.00011 0.00000 0.00069 0.00069 1.76245 A28 2.07644 0.00004 0.00000 0.00046 0.00045 2.07688 A29 2.09197 -0.00025 0.00000 -0.00404 -0.00404 2.08793 A30 2.00159 0.00011 0.00000 0.00066 0.00065 2.00224 D1 1.12947 0.00047 0.00000 -0.00271 -0.00271 1.12676 D2 -1.64380 0.00028 0.00000 -0.00579 -0.00579 -1.64960 D3 3.07381 0.00015 0.00000 -0.00441 -0.00441 3.06940 D4 0.30054 -0.00004 0.00000 -0.00749 -0.00749 0.29305 D5 -0.58924 -0.00008 0.00000 -0.00926 -0.00926 -0.59850 D6 2.92067 -0.00028 0.00000 -0.01234 -0.01234 2.90833 D7 -0.00444 0.00011 0.00000 0.00191 0.00190 -0.00253 D8 -2.10094 0.00002 0.00000 0.00004 0.00004 -2.10091 D9 2.16814 -0.00015 0.00000 -0.00161 -0.00161 2.16653 D10 -2.17687 0.00017 0.00000 0.00388 0.00388 -2.17299 D11 2.00980 0.00009 0.00000 0.00202 0.00202 2.01182 D12 -0.00429 -0.00009 0.00000 0.00037 0.00037 -0.00393 D13 2.09032 0.00017 0.00000 0.00406 0.00406 2.09438 D14 -0.00619 0.00008 0.00000 0.00219 0.00219 -0.00399 D15 -2.02028 -0.00009 0.00000 0.00054 0.00054 -2.01974 D16 -1.12428 -0.00044 0.00000 0.00085 0.00085 -1.12343 D17 -3.06763 -0.00022 0.00000 -0.00386 -0.00385 -3.07148 D18 0.58835 0.00019 0.00000 0.01087 0.01086 0.59921 D19 1.64879 -0.00024 0.00000 0.00395 0.00395 1.65274 D20 -0.29457 -0.00003 0.00000 -0.00075 -0.00075 -0.29531 D21 -2.92177 0.00038 0.00000 0.01397 0.01397 -2.90780 D22 -0.00925 0.00014 0.00000 0.00299 0.00300 -0.00625 D23 2.08719 0.00016 0.00000 0.00329 0.00330 2.09049 D24 -2.17892 0.00017 0.00000 0.00287 0.00288 -2.17605 D25 2.16703 -0.00019 0.00000 0.00047 0.00046 2.16749 D26 -2.01971 -0.00017 0.00000 0.00076 0.00076 -2.01896 D27 -0.00264 -0.00016 0.00000 0.00034 0.00033 -0.00231 D28 -2.10423 0.00005 0.00000 0.00165 0.00166 -2.10257 D29 -0.00779 0.00007 0.00000 0.00194 0.00196 -0.00583 D30 2.00928 0.00008 0.00000 0.00153 0.00153 2.01082 D31 1.14230 0.00004 0.00000 -0.00635 -0.00634 1.13596 D32 -1.63923 0.00021 0.00000 0.00235 0.00236 -1.63687 D33 -0.58028 -0.00024 0.00000 -0.01170 -0.01170 -0.59198 D34 2.92137 -0.00007 0.00000 -0.00300 -0.00299 2.91838 D35 3.08155 -0.00015 0.00000 -0.00387 -0.00388 3.07768 D36 0.30003 0.00002 0.00000 0.00483 0.00483 0.30486 D37 -1.13762 -0.00004 0.00000 0.00599 0.00598 -1.13164 D38 0.58484 0.00017 0.00000 0.01188 0.01188 0.59672 D39 -3.07587 -0.00001 0.00000 0.00589 0.00588 -3.06999 D40 1.64292 -0.00010 0.00000 -0.00187 -0.00186 1.64106 D41 -2.91780 0.00012 0.00000 0.00403 0.00404 -2.91377 D42 -0.29533 -0.00006 0.00000 -0.00197 -0.00196 -0.29729 Item Value Threshold Converged? Maximum Force 0.001161 0.000450 NO RMS Force 0.000335 0.000300 NO Maximum Displacement 0.012195 0.001800 NO RMS Displacement 0.003513 0.001200 NO Predicted change in Energy=-3.672583D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.648922 -1.873988 0.673817 2 6 0 -1.576870 -1.881786 -0.196504 3 6 0 -0.323519 -1.449860 0.189277 4 6 0 -0.615607 0.635609 0.606895 5 6 0 -1.956502 0.827102 0.337066 6 6 0 -2.943496 0.215638 1.083425 7 1 0 -3.622622 -2.154474 0.318520 8 1 0 -1.793808 -1.899363 -1.250757 9 1 0 -2.219757 1.167740 -0.649558 10 1 0 -2.779881 0.057530 2.133206 11 1 0 -3.972893 0.336010 0.802516 12 1 0 -2.475076 -2.074145 1.714751 13 1 0 0.470231 -1.409634 -0.532767 14 1 0 -0.001705 -1.623660 1.199254 15 1 0 -0.305295 0.500125 1.626280 16 1 0 0.123169 1.081218 -0.032322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380874 0.000000 3 C 2.412915 1.380679 0.000000 4 C 3.230622 2.811895 2.146834 0.000000 5 C 2.808689 2.786915 2.805892 1.381115 0.000000 6 C 2.149672 2.811596 3.230737 2.412990 1.380252 7 H 1.073779 2.127137 3.375984 4.112161 3.415567 8 H 2.106145 1.076485 2.106537 3.356353 3.159313 9 H 3.344789 3.149313 3.339340 2.105975 1.076459 10 H 2.424402 3.261247 3.476319 2.710698 2.120451 11 H 2.579448 3.414321 4.108932 3.376299 2.126886 12 H 1.074165 2.120536 2.710351 3.468103 3.253333 13 H 3.376475 2.127586 1.073781 2.580870 3.413009 14 H 2.710444 2.120357 1.074163 2.414966 3.251283 15 H 3.469320 3.257751 2.422344 1.074149 2.120253 16 H 4.112950 3.420012 2.579726 1.073757 2.127453 6 7 8 9 10 6 C 0.000000 7 H 2.581420 0.000000 8 H 3.353120 2.423277 0.000000 9 H 2.105594 3.733941 3.154361 0.000000 10 H 1.074155 2.982660 4.031497 3.047963 0.000000 11 H 1.073805 2.561143 3.736473 2.423588 1.808746 12 H 2.420971 1.809082 3.047772 4.020568 2.193638 13 H 4.111826 4.246283 2.425121 3.727268 4.452326 14 H 3.471393 3.764107 3.047983 4.016190 3.378895 15 H 2.708454 4.445424 4.031197 3.048001 2.564457 16 H 3.376174 4.962232 3.747432 2.424411 3.763662 11 12 13 14 15 11 H 0.000000 12 H 2.980684 0.000000 13 H 4.956975 3.764007 0.000000 14 H 4.446127 2.566367 1.807880 0.000000 15 H 3.762551 3.367884 2.984980 2.187460 0.000000 16 H 4.246176 4.445161 2.564223 2.974683 1.808926 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 1.076690 1.203755 -0.180784 2 6 0 1.395526 -0.002610 0.410689 3 6 0 1.069423 -1.209144 -0.176002 4 6 0 -1.077402 -1.203901 -0.179461 5 6 0 -1.391380 0.002650 0.414788 6 6 0 -1.072968 1.209082 -0.175322 7 1 0 1.287203 2.120494 0.337169 8 1 0 1.586465 -0.000632 1.470103 9 1 0 -1.567889 0.000992 1.476676 10 1 0 -1.099411 1.287958 -1.246250 11 1 0 -1.273915 2.125224 0.347519 12 1 0 1.094197 1.278252 -1.252220 13 1 0 1.275722 -2.125768 0.343850 14 1 0 1.087105 -1.288100 -1.247113 15 1 0 -1.100321 -1.276494 -1.250909 16 1 0 -1.288488 -2.120916 0.337725 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5361849 3.7383312 2.3713123 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.6279777124 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aac211\3rdyearlab\physical\chair and boat\boat HF QST3 2_alix.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 0.000028 0.000176 -0.007314 Ang= 0.84 deg. Keep R1 ints in memory in canonical form, NReq=4724519. 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(RHF) = -231.602779340 A.U. after 11 cycles NFock= 11 Conv=0.40D-08 -V/T= 2.0017 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 0.000014896 0.000212016 0.000213094 2 6 -0.000813292 0.000185119 -0.000447564 3 6 0.000976456 0.000865346 0.000807659 4 6 0.000174621 -0.000713599 -0.000233939 5 6 0.000076271 -0.000011093 -0.000474483 6 6 -0.000467153 -0.000616862 0.000070295 7 1 -0.000136006 -0.000022074 0.000114241 8 1 0.000004733 0.000340427 0.000073384 9 1 0.000007183 -0.000021740 0.000055128 10 1 0.000109743 -0.000068178 -0.000041564 11 1 -0.000093912 -0.000001548 0.000056135 12 1 0.000009031 0.000065010 -0.000016653 13 1 0.000054119 0.000064881 -0.000111551 14 1 -0.000088158 -0.000263559 -0.000012693 15 1 -0.000011551 0.000133662 0.000026216 16 1 0.000183019 -0.000147807 -0.000077705 ------------------------------------------------------------------- Cartesian Forces: Max 0.000976456 RMS 0.000327215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000884963 RMS 0.000202340 Search for a saddle point. Step number 9 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08103 0.00705 0.01571 0.01751 0.02789 Eigenvalues --- 0.03223 0.04626 0.05354 0.05545 0.05789 Eigenvalues --- 0.06542 0.06795 0.07084 0.07281 0.07655 Eigenvalues --- 0.07952 0.08351 0.08352 0.08404 0.08905 Eigenvalues --- 0.10061 0.10966 0.14341 0.15032 0.15127 Eigenvalues --- 0.18625 0.20148 0.24012 0.37223 0.37228 Eigenvalues --- 0.37229 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37232 0.37244 0.37366 0.47770 0.48073 Eigenvalues --- 0.51468 0.539801000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 D3 D35 D4 1 0.55652 -0.52374 0.20697 -0.18982 0.17491 D20 R5 R10 D36 D17 1 0.17152 -0.15169 -0.14285 -0.14284 0.14081 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05295 0.12438 -0.00029 -0.08103 2 R2 -0.58364 -0.52374 0.00014 0.00705 3 R3 0.00406 -0.00085 0.00026 0.01571 4 R4 0.00296 -0.00331 -0.00023 0.01751 5 R5 -0.05320 -0.15169 -0.00002 0.02789 6 R6 -0.00002 -0.00332 -0.00007 0.03223 7 R7 0.58269 0.55652 -0.00024 0.04626 8 R8 -0.00412 -0.00037 -0.00015 0.05354 9 R9 -0.00302 0.00048 0.00013 0.05545 10 R10 -0.05281 -0.14285 -0.00003 0.05789 11 R11 -0.00302 -0.00061 0.00007 0.06542 12 R12 -0.00412 -0.00152 -0.00017 0.06795 13 R13 0.05283 0.12123 0.00008 0.07084 14 R14 -0.00002 -0.00055 0.00007 0.07281 15 R15 0.00296 -0.00036 0.00019 0.07655 16 R16 0.00406 -0.00091 0.00023 0.07952 17 A1 0.11043 0.10702 -0.00010 0.08351 18 A2 -0.04471 -0.03310 0.00001 0.08352 19 A3 -0.01360 -0.04427 0.00008 0.08404 20 A4 0.04308 0.08522 0.00006 0.08905 21 A5 -0.00095 -0.00411 -0.00010 0.10061 22 A6 -0.02060 -0.02062 0.00018 0.10966 23 A7 0.00012 -0.00249 -0.00079 0.14341 24 A8 -0.00684 0.00269 0.00004 0.15032 25 A9 0.00662 0.00954 -0.00014 0.15127 26 A10 -0.10986 -0.11171 -0.00001 0.18625 27 A11 0.04495 0.02161 -0.00090 0.20148 28 A12 0.01374 0.05123 -0.00053 0.24012 29 A13 -0.04286 -0.03241 0.00013 0.37223 30 A14 0.00025 -0.04174 -0.00002 0.37228 31 A15 0.02056 0.02429 0.00000 0.37229 32 A16 -0.10958 -0.05136 -0.00001 0.37230 33 A17 -0.00001 -0.11808 0.00000 0.37230 34 A18 -0.04306 -0.05245 0.00001 0.37230 35 A19 0.01406 0.03260 0.00000 0.37230 36 A20 0.04434 0.04016 -0.00003 0.37232 37 A21 0.02078 0.03873 0.00017 0.37244 38 A22 -0.00028 -0.01111 0.00000 0.37366 39 A23 0.00693 0.01463 0.00007 0.47770 40 A24 -0.00675 -0.01777 -0.00024 0.48073 41 A25 0.11030 0.10618 -0.00051 0.51468 42 A26 -0.00071 0.04291 0.00098 0.53980 43 A27 0.04285 0.00288 0.000001000.00000 44 A28 -0.01409 -0.02493 0.000001000.00000 45 A29 -0.04396 -0.03836 0.000001000.00000 46 A30 -0.02062 -0.01430 0.000001000.00000 47 D1 0.05449 0.04144 0.000001000.00000 48 D2 0.05349 0.00938 0.000001000.00000 49 D3 0.16440 0.20697 0.000001000.00000 50 D4 0.16340 0.17491 0.000001000.00000 51 D5 -0.00585 -0.00307 0.000001000.00000 52 D6 -0.00685 -0.03513 0.000001000.00000 53 D7 -0.00017 0.02520 0.000001000.00000 54 D8 -0.00331 0.02153 0.000001000.00000 55 D9 0.01298 0.02618 0.000001000.00000 56 D10 -0.01333 -0.01724 0.000001000.00000 57 D11 -0.01647 -0.02091 0.000001000.00000 58 D12 -0.00019 -0.01627 0.000001000.00000 59 D13 0.00308 -0.00491 0.000001000.00000 60 D14 -0.00006 -0.00858 0.000001000.00000 61 D15 0.01623 -0.00393 0.000001000.00000 62 D16 0.05591 0.03170 0.000001000.00000 63 D17 0.16543 0.14081 0.000001000.00000 64 D18 -0.00482 -0.06773 0.000001000.00000 65 D19 0.05423 0.06241 0.000001000.00000 66 D20 0.16376 0.17152 0.000001000.00000 67 D21 -0.00650 -0.03701 0.000001000.00000 68 D22 0.00023 0.04329 0.000001000.00000 69 D23 -0.00298 0.03518 0.000001000.00000 70 D24 0.01320 0.04153 0.000001000.00000 71 D25 -0.01324 0.00772 0.000001000.00000 72 D26 -0.01645 -0.00038 0.000001000.00000 73 D27 -0.00027 0.00597 0.000001000.00000 74 D28 0.00316 0.01957 0.000001000.00000 75 D29 -0.00005 0.01146 0.000001000.00000 76 D30 0.01612 0.01781 0.000001000.00000 77 D31 -0.05611 -0.10758 0.000001000.00000 78 D32 -0.05449 -0.06060 0.000001000.00000 79 D33 0.00466 0.05269 0.000001000.00000 80 D34 0.00629 0.09967 0.000001000.00000 81 D35 -0.16553 -0.18982 0.000001000.00000 82 D36 -0.16390 -0.14284 0.000001000.00000 83 D37 -0.05497 -0.00853 0.000001000.00000 84 D38 0.00561 0.09792 0.000001000.00000 85 D39 -0.16476 -0.06837 0.000001000.00000 86 D40 -0.05385 -0.04903 0.000001000.00000 87 D41 0.00672 0.05742 0.000001000.00000 88 D42 -0.16364 -0.10887 0.000001000.00000 RFO step: Lambda0=1.066663351D-06 Lambda=-2.69317008D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00357386 RMS(Int)= 0.00000621 Iteration 2 RMS(Cart)= 0.00000713 RMS(Int)= 0.00000247 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000247 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60947 0.00015 0.00000 0.00109 0.00109 2.61056 R2 4.06229 -0.00064 0.00000 -0.01286 -0.01286 4.04943 R3 2.02915 0.00009 0.00000 0.00037 0.00037 2.02952 R4 2.02988 -0.00003 0.00000 -0.00011 -0.00011 2.02977 R5 2.60911 0.00088 0.00000 0.00130 0.00130 2.61040 R6 2.03426 -0.00008 0.00000 -0.00055 -0.00055 2.03372 R7 4.05693 -0.00088 0.00000 -0.01082 -0.01082 4.04611 R8 2.02915 0.00012 0.00000 0.00055 0.00055 2.02970 R9 2.02987 0.00000 0.00000 0.00005 0.00005 2.02992 R10 2.60993 0.00035 0.00000 0.00080 0.00080 2.61073 R11 2.02985 0.00000 0.00000 0.00003 0.00003 2.02988 R12 2.02911 0.00011 0.00000 0.00041 0.00041 2.02952 R13 2.60830 0.00051 0.00000 0.00220 0.00220 2.61050 R14 2.03421 -0.00006 0.00000 -0.00031 -0.00031 2.03390 R15 2.02986 -0.00001 0.00000 -0.00009 -0.00009 2.02977 R16 2.02920 0.00008 0.00000 0.00034 0.00034 2.02954 A1 1.80490 -0.00013 0.00000 0.00071 0.00071 1.80561 A2 2.08746 0.00016 0.00000 0.00087 0.00086 2.08832 A3 2.07610 -0.00006 0.00000 -0.00084 -0.00084 2.07525 A4 1.76472 -0.00016 0.00000 -0.00017 -0.00017 1.76455 A5 1.58946 0.00019 0.00000 0.00149 0.00149 1.59095 A6 2.00285 -0.00005 0.00000 -0.00112 -0.00112 2.00172 A7 2.12573 0.00011 0.00000 0.00079 0.00079 2.12653 A8 2.04979 -0.00001 0.00000 0.00033 0.00033 2.05012 A9 2.05070 -0.00007 0.00000 -0.00078 -0.00079 2.04991 A10 1.80775 -0.00032 0.00000 -0.00204 -0.00205 1.80570 A11 2.08848 0.00009 0.00000 -0.00062 -0.00063 2.08786 A12 2.07609 -0.00011 0.00000 -0.00137 -0.00137 2.07472 A13 1.76704 -0.00010 0.00000 -0.00010 -0.00010 1.76694 A14 1.58583 0.00047 0.00000 0.00675 0.00675 1.59258 A15 2.00077 0.00001 0.00000 -0.00015 -0.00016 2.00062 A16 1.80162 0.00009 0.00000 0.00366 0.00366 1.80528 A17 1.59358 0.00011 0.00000 -0.00010 -0.00010 1.59348 A18 1.76575 -0.00022 0.00000 -0.00219 -0.00219 1.76356 A19 2.07530 -0.00007 0.00000 -0.00093 -0.00093 2.07437 A20 2.08765 0.00011 0.00000 0.00074 0.00075 2.08840 A21 2.00263 -0.00003 0.00000 -0.00066 -0.00067 2.00196 A22 2.12609 0.00002 0.00000 0.00015 0.00014 2.12623 A23 2.04921 0.00003 0.00000 -0.00015 -0.00015 2.04906 A24 2.04983 -0.00004 0.00000 -0.00168 -0.00168 2.04815 A25 1.80247 -0.00015 0.00000 0.00160 0.00160 1.80407 A26 1.59306 0.00007 0.00000 0.00134 0.00135 1.59441 A27 1.76245 -0.00001 0.00000 0.00024 0.00024 1.76269 A28 2.07688 -0.00003 0.00000 -0.00123 -0.00124 2.07565 A29 2.08793 0.00008 0.00000 0.00005 0.00005 2.08798 A30 2.00224 0.00000 0.00000 -0.00047 -0.00047 2.00177 D1 1.12676 0.00032 0.00000 -0.00075 -0.00075 1.12600 D2 -1.64960 0.00025 0.00000 -0.00162 -0.00163 -1.65122 D3 3.06940 0.00010 0.00000 -0.00005 -0.00005 3.06934 D4 0.29305 0.00003 0.00000 -0.00092 -0.00092 0.29212 D5 -0.59850 0.00019 0.00000 -0.00267 -0.00267 -0.60118 D6 2.90833 0.00012 0.00000 -0.00354 -0.00354 2.90479 D7 -0.00253 0.00002 0.00000 0.00309 0.00309 0.00056 D8 -2.10091 0.00006 0.00000 0.00373 0.00373 -2.09718 D9 2.16653 0.00005 0.00000 0.00388 0.00388 2.17041 D10 -2.17299 -0.00004 0.00000 0.00192 0.00192 -2.17107 D11 2.01182 0.00000 0.00000 0.00256 0.00256 2.01438 D12 -0.00393 -0.00001 0.00000 0.00271 0.00271 -0.00122 D13 2.09438 0.00000 0.00000 0.00276 0.00275 2.09714 D14 -0.00399 0.00004 0.00000 0.00339 0.00339 -0.00060 D15 -2.01974 0.00002 0.00000 0.00354 0.00354 -2.01619 D16 -1.12343 -0.00037 0.00000 -0.00253 -0.00253 -1.12597 D17 -3.07148 -0.00005 0.00000 -0.00066 -0.00066 -3.07214 D18 0.59921 -0.00004 0.00000 0.00382 0.00382 0.60303 D19 1.65274 -0.00028 0.00000 -0.00144 -0.00144 1.65130 D20 -0.29531 0.00003 0.00000 0.00043 0.00043 -0.29488 D21 -2.90780 0.00005 0.00000 0.00492 0.00491 -2.90289 D22 -0.00625 0.00005 0.00000 0.00547 0.00547 -0.00078 D23 2.09049 0.00002 0.00000 0.00508 0.00508 2.09557 D24 -2.17605 -0.00001 0.00000 0.00411 0.00411 -2.17194 D25 2.16749 -0.00003 0.00000 0.00391 0.00391 2.17140 D26 -2.01896 -0.00006 0.00000 0.00351 0.00351 -2.01545 D27 -0.00231 -0.00009 0.00000 0.00255 0.00255 0.00024 D28 -2.10257 0.00008 0.00000 0.00528 0.00528 -2.09729 D29 -0.00583 0.00005 0.00000 0.00488 0.00489 -0.00095 D30 2.01082 0.00002 0.00000 0.00392 0.00392 2.01473 D31 1.13596 0.00012 0.00000 -0.00731 -0.00732 1.12864 D32 -1.63687 0.00006 0.00000 -0.00183 -0.00183 -1.63870 D33 -0.59198 -0.00004 0.00000 -0.00908 -0.00908 -0.60106 D34 2.91838 -0.00009 0.00000 -0.00360 -0.00360 2.91478 D35 3.07768 -0.00005 0.00000 -0.00712 -0.00712 3.07056 D36 0.30486 -0.00010 0.00000 -0.00164 -0.00164 0.30322 D37 -1.13164 -0.00014 0.00000 0.00369 0.00369 -1.12795 D38 0.59672 -0.00015 0.00000 0.00585 0.00584 0.60256 D39 -3.06999 -0.00006 0.00000 0.00224 0.00224 -3.06774 D40 1.64106 -0.00007 0.00000 -0.00149 -0.00149 1.63957 D41 -2.91377 -0.00008 0.00000 0.00067 0.00067 -2.91310 D42 -0.29729 0.00001 0.00000 -0.00293 -0.00293 -0.30022 Item Value Threshold Converged? Maximum Force 0.000885 0.000450 NO RMS Force 0.000202 0.000300 YES Maximum Displacement 0.012330 0.001800 NO RMS Displacement 0.003573 0.001200 NO Predicted change in Energy=-1.294804D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.650357 -1.870433 0.672979 2 6 0 -1.576012 -1.878312 -0.195426 3 6 0 -0.322216 -1.447403 0.192493 4 6 0 -0.615443 0.633325 0.603503 5 6 0 -1.957296 0.826998 0.337853 6 6 0 -2.943786 0.212043 1.084166 7 1 0 -3.624006 -2.149957 0.316197 8 1 0 -1.790311 -1.895893 -1.249924 9 1 0 -2.222977 1.167604 -0.647950 10 1 0 -2.778838 0.054149 2.133724 11 1 0 -3.973814 0.332792 0.805052 12 1 0 -2.478328 -2.073919 1.713509 13 1 0 0.472522 -1.408296 -0.528956 14 1 0 -0.001834 -1.625775 1.202156 15 1 0 -0.302580 0.501190 1.622567 16 1 0 0.122723 1.075950 -0.038847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381451 0.000000 3 C 2.414552 1.381365 0.000000 4 C 3.227151 2.805228 2.141108 0.000000 5 C 2.805134 2.783607 2.804910 1.381538 0.000000 6 C 2.142867 2.806732 3.228230 2.414476 1.381418 7 H 1.073974 2.128339 3.377973 4.108608 3.411840 8 H 2.106629 1.076196 2.106422 3.348500 3.156431 9 H 3.340236 3.146577 3.340284 2.106123 1.076293 10 H 2.419565 3.256706 3.472467 2.712434 2.120702 11 H 2.573554 3.411655 4.108345 3.377810 2.128112 12 H 1.074106 2.120488 2.711979 3.468663 3.252572 13 H 3.377956 2.128062 1.074070 2.575723 3.413489 14 H 2.711929 2.120153 1.074188 2.416285 3.253759 15 H 3.469635 3.254037 2.417129 1.074167 2.120077 16 H 4.108265 3.411435 2.572703 1.073974 2.128464 6 7 8 9 10 6 C 0.000000 7 H 2.575174 0.000000 8 H 3.349906 2.424814 0.000000 9 H 2.105442 3.728093 3.151918 0.000000 10 H 1.074109 2.979228 4.028514 3.047371 0.000000 11 H 1.073985 2.554484 3.735994 2.423543 1.808585 12 H 2.416266 1.808546 3.047458 4.018602 2.189876 13 H 4.110817 4.248045 2.424450 3.730299 4.449713 14 H 3.470817 3.765610 3.047016 4.019867 3.376642 15 H 2.710986 4.446015 4.026233 3.047503 2.567679 16 H 3.378013 4.956865 3.736075 2.425225 3.766059 11 12 13 14 15 11 H 0.000000 12 H 2.975572 0.000000 13 H 4.957910 3.765530 0.000000 14 H 4.446381 2.568139 1.808054 0.000000 15 H 3.764923 3.372437 2.979257 2.188875 0.000000 16 H 4.248067 4.444986 2.556178 2.975722 1.808737 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 1.066486 1.210813 -0.178103 2 6 0 1.392103 0.004597 0.411324 3 6 0 1.074427 -1.203726 -0.177918 4 6 0 -1.066669 -1.210789 -0.177387 5 6 0 -1.391487 -0.004769 0.413086 6 6 0 -1.076369 1.203667 -0.177419 7 1 0 1.270377 2.128307 0.341563 8 1 0 1.582525 0.005173 1.470540 9 1 0 -1.569375 -0.004945 1.474576 10 1 0 -1.102333 1.280976 -1.248428 11 1 0 -1.284090 2.119498 0.343686 12 1 0 1.087533 1.287640 -1.249250 13 1 0 1.286905 -2.119706 0.341179 14 1 0 1.097817 -1.280478 -1.249105 15 1 0 -1.091049 -1.286678 -1.248592 16 1 0 -1.269257 -2.128543 0.342331 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5321536 3.7523198 2.3753753 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7260420528 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aac211\3rdyearlab\physical\chair and boat\boat HF QST3 2_alix.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000011 0.000379 -0.002937 Ang= -0.34 deg. Keep R1 ints in memory in canonical form, NReq=4724533. 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(RHF) = -231.602791603 A.U. after 10 cycles NFock= 10 Conv=0.86D-08 -V/T= 2.0017 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 0.000369996 0.000139789 0.000054928 2 6 -0.000446929 -0.000483825 -0.000222476 3 6 0.000140137 0.000215159 0.000409984 4 6 0.000048775 -0.000393894 0.000156310 5 6 -0.000312451 -0.000270192 -0.000374233 6 6 0.000247004 0.000050184 -0.000103790 7 1 0.000085215 -0.000081097 -0.000015230 8 1 -0.000147161 0.000512398 -0.000127575 9 1 0.000037292 0.000024580 -0.000118162 10 1 0.000072537 -0.000049911 0.000048978 11 1 0.000057858 0.000095660 0.000046447 12 1 0.000054584 0.000002069 0.000060110 13 1 -0.000111718 0.000032504 0.000009311 14 1 -0.000057973 0.000047860 0.000075135 15 1 0.000035422 0.000108934 0.000050923 16 1 -0.000072588 0.000049781 0.000049339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000512398 RMS 0.000196664 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000396736 RMS 0.000125274 Search for a saddle point. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08105 0.00549 0.01584 0.01841 0.02789 Eigenvalues --- 0.03452 0.04414 0.05255 0.05530 0.05797 Eigenvalues --- 0.06535 0.06821 0.07107 0.07271 0.07699 Eigenvalues --- 0.07868 0.08325 0.08393 0.08435 0.08903 Eigenvalues --- 0.10061 0.10932 0.13948 0.15025 0.15126 Eigenvalues --- 0.18703 0.20000 0.23777 0.37221 0.37229 Eigenvalues --- 0.37229 0.37230 0.37230 0.37230 0.37231 Eigenvalues --- 0.37232 0.37263 0.37383 0.47764 0.48043 Eigenvalues --- 0.51361 0.540811000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 D3 D4 D20 1 0.58715 -0.49350 0.21060 0.17996 0.17297 D35 R5 R10 D17 D36 1 -0.17005 -0.15311 -0.14413 0.14409 -0.14099 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05296 0.12395 -0.00029 -0.08105 2 R2 -0.58353 -0.49350 0.00013 0.00549 3 R3 0.00407 -0.00118 -0.00003 0.01584 4 R4 0.00298 -0.00352 0.00001 0.01841 5 R5 -0.05300 -0.15311 -0.00001 0.02789 6 R6 -0.00001 -0.00301 -0.00026 0.03452 7 R7 0.58295 0.58715 0.00012 0.04414 8 R8 -0.00411 -0.00087 0.00009 0.05255 9 R9 -0.00301 0.00003 0.00008 0.05530 10 R10 -0.05292 -0.14413 0.00002 0.05797 11 R11 -0.00301 -0.00100 -0.00001 0.06535 12 R12 -0.00411 -0.00173 0.00003 0.06821 13 R13 0.05283 0.11877 -0.00003 0.07107 14 R14 -0.00001 -0.00059 0.00010 0.07271 15 R15 0.00298 -0.00052 -0.00008 0.07699 16 R16 0.00407 -0.00117 0.00017 0.07868 17 A1 0.11025 0.10365 -0.00010 0.08325 18 A2 -0.04467 -0.03196 0.00001 0.08393 19 A3 -0.01392 -0.04368 0.00022 0.08435 20 A4 0.04298 0.08512 0.00013 0.08903 21 A5 -0.00071 -0.00915 0.00006 0.10061 22 A6 -0.02070 -0.01849 0.00005 0.10932 23 A7 0.00000 0.00047 -0.00020 0.13948 24 A8 -0.00679 -0.00004 0.00005 0.15025 25 A9 0.00673 0.00888 -0.00013 0.15126 26 A10 -0.10982 -0.11000 -0.00023 0.18703 27 A11 0.04492 0.02671 -0.00011 0.20000 28 A12 0.01419 0.05459 -0.00078 0.23777 29 A13 -0.04307 -0.03335 0.00000 0.37221 30 A14 0.00028 -0.06007 -0.00001 0.37229 31 A15 0.02088 0.02499 0.00001 0.37229 32 A16 -0.10982 -0.06275 0.00000 0.37230 33 A17 0.00019 -0.11958 0.00000 0.37230 34 A18 -0.04299 -0.04881 0.00000 0.37230 35 A19 0.01422 0.03437 0.00003 0.37231 36 A20 0.04447 0.04171 0.00002 0.37232 37 A21 0.02080 0.04076 -0.00013 0.37263 38 A22 -0.00008 -0.00761 0.00026 0.37383 39 A23 0.00675 0.01362 0.00018 0.47764 40 A24 -0.00673 -0.01469 -0.00029 0.48043 41 A25 0.11014 0.09979 0.00021 0.51361 42 A26 -0.00064 0.03728 -0.00030 0.54081 43 A27 0.04302 0.00230 0.000001000.00000 44 A28 -0.01419 -0.02179 0.000001000.00000 45 A29 -0.04429 -0.03612 0.000001000.00000 46 A30 -0.02076 -0.01378 0.000001000.00000 47 D1 0.05481 0.04678 0.000001000.00000 48 D2 0.05364 0.01614 0.000001000.00000 49 D3 0.16467 0.21060 0.000001000.00000 50 D4 0.16350 0.17996 0.000001000.00000 51 D5 -0.00554 0.01020 0.000001000.00000 52 D6 -0.00671 -0.02044 0.000001000.00000 53 D7 0.00005 0.01603 0.000001000.00000 54 D8 -0.00322 0.01143 0.000001000.00000 55 D9 0.01311 0.01685 0.000001000.00000 56 D10 -0.01318 -0.02647 0.000001000.00000 57 D11 -0.01646 -0.03106 0.000001000.00000 58 D12 -0.00013 -0.02565 0.000001000.00000 59 D13 0.00323 -0.01528 0.000001000.00000 60 D14 -0.00004 -0.01987 0.000001000.00000 61 D15 0.01629 -0.01446 0.000001000.00000 62 D16 0.05558 0.03775 0.000001000.00000 63 D17 0.16515 0.14409 0.000001000.00000 64 D18 -0.00492 -0.08124 0.000001000.00000 65 D19 0.05407 0.06663 0.000001000.00000 66 D20 0.16364 0.17297 0.000001000.00000 67 D21 -0.00643 -0.05237 0.000001000.00000 68 D22 0.00005 0.02629 0.000001000.00000 69 D23 -0.00318 0.01714 0.000001000.00000 70 D24 0.01311 0.02603 0.000001000.00000 71 D25 -0.01318 -0.00299 0.000001000.00000 72 D26 -0.01641 -0.01213 0.000001000.00000 73 D27 -0.00012 -0.00325 0.000001000.00000 74 D28 0.00321 0.00487 0.000001000.00000 75 D29 -0.00002 -0.00428 0.000001000.00000 76 D30 0.01627 0.00461 0.000001000.00000 77 D31 -0.05571 -0.08500 0.000001000.00000 78 D32 -0.05416 -0.05594 0.000001000.00000 79 D33 0.00485 0.08319 0.000001000.00000 80 D34 0.00641 0.11225 0.000001000.00000 81 D35 -0.16532 -0.17005 0.000001000.00000 82 D36 -0.16377 -0.14099 0.000001000.00000 83 D37 -0.05496 -0.01944 0.000001000.00000 84 D38 0.00546 0.07738 0.000001000.00000 85 D39 -0.16477 -0.07518 0.000001000.00000 86 D40 -0.05377 -0.04273 0.000001000.00000 87 D41 0.00665 0.05409 0.000001000.00000 88 D42 -0.16358 -0.09847 0.000001000.00000 RFO step: Lambda0=1.032022794D-06 Lambda=-1.11609236D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00309262 RMS(Int)= 0.00000491 Iteration 2 RMS(Cart)= 0.00000599 RMS(Int)= 0.00000127 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000127 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61056 -0.00040 0.00000 -0.00019 -0.00019 2.61037 R2 4.04943 -0.00010 0.00000 -0.00432 -0.00432 4.04511 R3 2.02952 -0.00005 0.00000 -0.00016 -0.00016 2.02936 R4 2.02977 0.00007 0.00000 0.00019 0.00019 2.02995 R5 2.61040 0.00017 0.00000 -0.00037 -0.00037 2.61003 R6 2.03372 0.00015 0.00000 0.00033 0.00033 2.03405 R7 4.04611 -0.00034 0.00000 0.00000 0.00000 4.04611 R8 2.02970 -0.00009 0.00000 -0.00026 -0.00026 2.02944 R9 2.02992 0.00005 0.00000 0.00013 0.00013 2.03005 R10 2.61073 -0.00003 0.00000 -0.00046 -0.00046 2.61027 R11 2.02988 0.00005 0.00000 0.00015 0.00015 2.03003 R12 2.02952 -0.00006 0.00000 -0.00019 -0.00019 2.02933 R13 2.61050 -0.00030 0.00000 -0.00011 -0.00011 2.61039 R14 2.03390 0.00011 0.00000 0.00029 0.00029 2.03419 R15 2.02977 0.00007 0.00000 0.00022 0.00022 2.02999 R16 2.02954 -0.00006 0.00000 -0.00018 -0.00018 2.02936 A1 1.80561 -0.00004 0.00000 0.00031 0.00030 1.80591 A2 2.08832 -0.00003 0.00000 -0.00107 -0.00107 2.08725 A3 2.07525 0.00000 0.00000 -0.00026 -0.00026 2.07500 A4 1.76455 -0.00003 0.00000 0.00096 0.00096 1.76550 A5 1.59095 0.00013 0.00000 0.00167 0.00167 1.59262 A6 2.00172 0.00001 0.00000 -0.00010 -0.00010 2.00162 A7 2.12653 -0.00037 0.00000 -0.00222 -0.00222 2.12430 A8 2.05012 0.00014 0.00000 0.00041 0.00041 2.05053 A9 2.04991 0.00019 0.00000 0.00037 0.00036 2.05027 A10 1.80570 0.00005 0.00000 -0.00061 -0.00061 1.80509 A11 2.08786 -0.00001 0.00000 -0.00034 -0.00034 2.08752 A12 2.07472 -0.00002 0.00000 -0.00004 -0.00004 2.07468 A13 1.76694 -0.00018 0.00000 -0.00217 -0.00217 1.76477 A14 1.59258 0.00009 0.00000 0.00215 0.00215 1.59473 A15 2.00062 0.00005 0.00000 0.00081 0.00081 2.00143 A16 1.80528 -0.00002 0.00000 0.00049 0.00049 1.80577 A17 1.59348 0.00012 0.00000 0.00055 0.00055 1.59403 A18 1.76356 0.00001 0.00000 0.00012 0.00012 1.76368 A19 2.07437 0.00002 0.00000 0.00079 0.00079 2.07516 A20 2.08840 -0.00006 0.00000 -0.00113 -0.00113 2.08726 A21 2.00196 -0.00002 0.00000 -0.00019 -0.00019 2.00177 A22 2.12623 -0.00035 0.00000 -0.00205 -0.00205 2.12418 A23 2.04906 0.00014 0.00000 0.00067 0.00067 2.04973 A24 2.04815 0.00023 0.00000 0.00093 0.00093 2.04908 A25 1.80407 0.00006 0.00000 0.00123 0.00123 1.80530 A26 1.59441 0.00003 0.00000 0.00117 0.00117 1.59559 A27 1.76269 -0.00004 0.00000 0.00056 0.00056 1.76326 A28 2.07565 -0.00004 0.00000 -0.00091 -0.00091 2.07474 A29 2.08798 -0.00002 0.00000 -0.00042 -0.00042 2.08755 A30 2.00177 0.00002 0.00000 -0.00018 -0.00018 2.00159 D1 1.12600 0.00016 0.00000 -0.00019 -0.00019 1.12581 D2 -1.65122 0.00024 0.00000 0.00416 0.00416 -1.64706 D3 3.06934 0.00007 0.00000 0.00070 0.00070 3.07004 D4 0.29212 0.00015 0.00000 0.00506 0.00506 0.29718 D5 -0.60118 0.00003 0.00000 -0.00228 -0.00228 -0.60345 D6 2.90479 0.00011 0.00000 0.00208 0.00208 2.90687 D7 0.00056 -0.00004 0.00000 0.00348 0.00348 0.00404 D8 -2.09718 -0.00003 0.00000 0.00389 0.00389 -2.09330 D9 2.17041 -0.00005 0.00000 0.00374 0.00374 2.17415 D10 -2.17107 0.00003 0.00000 0.00413 0.00414 -2.16693 D11 2.01438 0.00004 0.00000 0.00454 0.00454 2.01892 D12 -0.00122 0.00002 0.00000 0.00439 0.00439 0.00318 D13 2.09714 -0.00001 0.00000 0.00375 0.00375 2.10089 D14 -0.00060 0.00000 0.00000 0.00415 0.00415 0.00355 D15 -2.01619 -0.00002 0.00000 0.00400 0.00400 -2.01219 D16 -1.12597 -0.00020 0.00000 -0.00344 -0.00344 -1.12941 D17 -3.07214 -0.00001 0.00000 -0.00014 -0.00014 -3.07228 D18 0.60303 -0.00006 0.00000 -0.00127 -0.00127 0.60176 D19 1.65130 -0.00028 0.00000 -0.00779 -0.00779 1.64351 D20 -0.29488 -0.00010 0.00000 -0.00449 -0.00448 -0.29936 D21 -2.90289 -0.00015 0.00000 -0.00562 -0.00562 -2.90850 D22 -0.00078 -0.00002 0.00000 0.00472 0.00472 0.00394 D23 2.09557 0.00003 0.00000 0.00578 0.00578 2.10135 D24 -2.17194 0.00004 0.00000 0.00572 0.00572 -2.16621 D25 2.17140 -0.00008 0.00000 0.00317 0.00317 2.17457 D26 -2.01545 -0.00003 0.00000 0.00423 0.00423 -2.01122 D27 0.00024 -0.00002 0.00000 0.00417 0.00417 0.00441 D28 -2.09729 -0.00004 0.00000 0.00424 0.00424 -2.09305 D29 -0.00095 0.00002 0.00000 0.00530 0.00530 0.00435 D30 2.01473 0.00003 0.00000 0.00524 0.00524 2.01998 D31 1.12864 0.00015 0.00000 -0.00296 -0.00296 1.12568 D32 -1.63870 0.00004 0.00000 -0.00182 -0.00182 -1.64052 D33 -0.60106 0.00001 0.00000 -0.00417 -0.00417 -0.60523 D34 2.91478 -0.00010 0.00000 -0.00303 -0.00303 2.91176 D35 3.07056 0.00012 0.00000 -0.00300 -0.00300 3.06756 D36 0.30322 0.00001 0.00000 -0.00186 -0.00186 0.30136 D37 -1.12795 -0.00018 0.00000 -0.00151 -0.00151 -1.12946 D38 0.60256 -0.00011 0.00000 0.00032 0.00032 0.60288 D39 -3.06774 -0.00017 0.00000 -0.00287 -0.00287 -3.07061 D40 1.63957 -0.00008 0.00000 -0.00270 -0.00270 1.63687 D41 -2.91310 -0.00001 0.00000 -0.00087 -0.00087 -2.91398 D42 -0.30022 -0.00007 0.00000 -0.00406 -0.00406 -0.30428 Item Value Threshold Converged? Maximum Force 0.000397 0.000450 YES RMS Force 0.000125 0.000300 YES Maximum Displacement 0.010433 0.001800 NO RMS Displacement 0.003093 0.001200 NO Predicted change in Energy=-5.061577D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.650569 -1.869790 0.671770 2 6 0 -1.575867 -1.878080 -0.196028 3 6 0 -0.323069 -1.448295 0.195653 4 6 0 -0.616150 0.633446 0.601607 5 6 0 -1.957935 0.826947 0.336756 6 6 0 -2.941907 0.210253 1.084849 7 1 0 -3.623700 -2.148742 0.313386 8 1 0 -1.789258 -1.890372 -1.250962 9 1 0 -2.224990 1.166947 -0.649053 10 1 0 -2.773750 0.052838 2.134088 11 1 0 -3.972647 0.332015 0.809186 12 1 0 -2.479315 -2.076488 1.711897 13 1 0 0.473245 -1.408795 -0.523831 14 1 0 -0.005847 -1.627159 1.206297 15 1 0 -0.301441 0.504707 1.620621 16 1 0 0.120645 1.074631 -0.043137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381349 0.000000 3 C 2.412799 1.381170 0.000000 4 C 3.226449 2.804468 2.141107 0.000000 5 C 2.804348 2.783344 2.805250 1.381296 0.000000 6 C 2.140582 2.804968 3.224867 2.412833 1.381359 7 H 1.073889 2.127529 3.376189 4.107189 3.410285 8 H 2.106936 1.076370 2.106618 3.343329 3.151686 9 H 3.338781 3.146232 3.342203 2.106452 1.076447 10 H 2.418687 3.254659 3.466521 2.709399 2.120188 11 H 2.571909 3.411675 4.106744 3.376392 2.127724 12 H 1.074205 2.120321 2.709801 3.471004 3.254656 13 H 3.376417 2.127567 1.073933 2.573740 3.413179 14 H 2.709086 2.120009 1.074255 2.418358 3.254134 15 H 3.472313 3.256078 2.417689 1.074246 2.120405 16 H 4.106134 3.408817 2.572754 1.073874 2.127478 6 7 8 9 10 6 C 0.000000 7 H 2.573880 0.000000 8 H 3.346228 2.424689 0.000000 9 H 2.106098 3.725113 3.146324 0.000000 10 H 1.074225 2.980659 4.025401 3.047663 0.000000 11 H 1.073890 2.553769 3.735023 2.424434 1.808496 12 H 2.415857 1.808500 3.047844 4.019780 2.190654 13 H 4.107607 4.246576 2.424780 3.732371 4.443408 14 H 3.465730 3.762739 3.047615 4.021684 3.368156 15 H 2.710316 4.448265 4.024424 3.047953 2.565179 16 H 3.376200 4.953520 3.727977 2.424388 3.763229 11 12 13 14 15 11 H 0.000000 12 H 2.974191 0.000000 13 H 4.957147 3.763230 0.000000 14 H 4.442022 2.564288 1.808467 0.000000 15 H 3.763774 3.378466 2.976626 2.191779 0.000000 16 H 4.246524 4.446289 2.553977 2.979389 1.808607 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 1.070765 1.206358 -0.176335 2 6 0 1.391550 -0.001204 0.412746 3 6 0 1.069722 -1.206439 -0.180103 4 6 0 -1.071381 -1.206355 -0.176001 5 6 0 -1.391793 0.001149 0.413276 6 6 0 -1.069814 1.206475 -0.179745 7 1 0 1.277762 2.122194 0.344849 8 1 0 1.576339 -0.003116 1.473134 9 1 0 -1.569978 0.003257 1.474871 10 1 0 -1.094731 1.280491 -1.251127 11 1 0 -1.275997 2.124389 0.338098 12 1 0 1.095917 1.284176 -1.247422 13 1 0 1.277688 -2.124375 0.337078 14 1 0 1.093376 -1.280107 -1.251567 15 1 0 -1.098394 -1.284682 -1.247047 16 1 0 -1.276272 -2.122128 0.346096 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5360006 3.7537644 2.3777542 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7848280649 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aac211\3rdyearlab\physical\chair and boat\boat HF QST3 2_alix.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000032 0.000237 0.001971 Ang= 0.23 deg. Keep R1 ints in memory in canonical form, NReq=4724547. 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(RHF) = -231.602797542 A.U. after 10 cycles NFock= 10 Conv=0.49D-08 -V/T= 2.0017 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 -0.000141742 0.000126224 0.000193833 2 6 -0.000031363 -0.000062497 -0.000153776 3 6 0.000201681 -0.000018372 0.000018318 4 6 0.000219553 0.000021947 0.000061138 5 6 -0.000023887 -0.000420893 -0.000389241 6 6 -0.000194851 -0.000038055 0.000072151 7 1 -0.000065199 -0.000037617 0.000047733 8 1 -0.000067803 0.000293171 0.000018920 9 1 0.000049362 -0.000017963 0.000020698 10 1 0.000031622 -0.000040038 -0.000000193 11 1 -0.000059920 0.000018121 0.000043342 12 1 0.000042258 -0.000002049 -0.000003363 13 1 0.000044573 0.000036893 0.000018052 14 1 -0.000052785 0.000104607 0.000020643 15 1 -0.000035491 -0.000038016 -0.000018210 16 1 0.000083992 0.000074537 0.000049953 ------------------------------------------------------------------- Cartesian Forces: Max 0.000420893 RMS 0.000122301 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000250782 RMS 0.000083066 Search for a saddle point. Step number 11 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07961 0.00368 0.01635 0.01888 0.02782 Eigenvalues --- 0.03081 0.04374 0.05263 0.05500 0.05802 Eigenvalues --- 0.06535 0.06824 0.07110 0.07262 0.07707 Eigenvalues --- 0.07775 0.08311 0.08399 0.08423 0.08879 Eigenvalues --- 0.10057 0.10909 0.13714 0.15014 0.15095 Eigenvalues --- 0.18614 0.19999 0.23460 0.37220 0.37229 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37231 Eigenvalues --- 0.37233 0.37277 0.37375 0.47733 0.47975 Eigenvalues --- 0.51285 0.542241000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 D3 D4 D20 1 0.56828 -0.51499 0.20949 0.17914 0.17321 D35 R5 D17 R10 D36 1 -0.16658 -0.15187 0.14493 -0.14350 -0.13205 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05299 0.12542 -0.00004 -0.07961 2 R2 -0.58311 -0.51499 -0.00010 0.00368 3 R3 0.00409 -0.00092 0.00000 0.01635 4 R4 0.00300 -0.00305 0.00011 0.01888 5 R5 -0.05291 -0.15187 0.00004 0.02782 6 R6 0.00000 -0.00241 0.00015 0.03081 7 R7 0.58324 0.56828 0.00000 0.04374 8 R8 -0.00408 -0.00084 -0.00004 0.05263 9 R9 -0.00299 0.00036 0.00000 0.05500 10 R10 -0.05294 -0.14350 -0.00002 0.05802 11 R11 -0.00299 -0.00093 -0.00002 0.06535 12 R12 -0.00408 -0.00141 0.00002 0.06824 13 R13 0.05290 0.12037 -0.00002 0.07110 14 R14 0.00000 -0.00036 -0.00002 0.07262 15 R15 0.00300 -0.00015 0.00007 0.07707 16 R16 0.00409 -0.00081 -0.00010 0.07775 17 A1 0.10997 0.10924 0.00001 0.08311 18 A2 -0.04468 -0.03348 -0.00002 0.08399 19 A3 -0.01425 -0.04632 0.00002 0.08423 20 A4 0.04298 0.08917 0.00010 0.08879 21 A5 -0.00031 -0.00597 -0.00001 0.10057 22 A6 -0.02085 -0.02155 0.00007 0.10909 23 A7 -0.00020 -0.00137 -0.00025 0.13714 24 A8 -0.00667 0.00015 0.00005 0.15014 25 A9 0.00688 0.01044 -0.00009 0.15095 26 A10 -0.11005 -0.10546 -0.00016 0.18614 27 A11 0.04473 0.02809 -0.00047 0.19999 28 A12 0.01422 0.05271 -0.00003 0.23460 29 A13 -0.04304 -0.02800 0.00002 0.37220 30 A14 0.00044 -0.06198 -0.00001 0.37229 31 A15 0.02090 0.02080 -0.00001 0.37230 32 A16 -0.11005 -0.05961 -0.00001 0.37230 33 A17 0.00040 -0.11936 0.00000 0.37230 34 A18 -0.04298 -0.04477 -0.00001 0.37230 35 A19 0.01434 0.03308 0.00000 0.37231 36 A20 0.04449 0.04150 0.00003 0.37233 37 A21 0.02085 0.03860 0.00010 0.37277 38 A22 0.00022 -0.01003 -0.00001 0.37375 39 A23 0.00664 0.01329 -0.00001 0.47733 40 A24 -0.00684 -0.01387 0.00002 0.47975 41 A25 0.10997 0.10282 0.00003 0.51285 42 A26 -0.00035 0.04379 0.00043 0.54224 43 A27 0.04304 0.00305 0.000001000.00000 44 A28 -0.01431 -0.02204 0.000001000.00000 45 A29 -0.04457 -0.03857 0.000001000.00000 46 A30 -0.02090 -0.01670 0.000001000.00000 47 D1 0.05552 0.03756 0.000001000.00000 48 D2 0.05410 0.00721 0.000001000.00000 49 D3 0.16504 0.20949 0.000001000.00000 50 D4 0.16361 0.17914 0.000001000.00000 51 D5 -0.00505 -0.00525 0.000001000.00000 52 D6 -0.00648 -0.03560 0.000001000.00000 53 D7 0.00023 0.01656 0.000001000.00000 54 D8 -0.00319 0.00956 0.000001000.00000 55 D9 0.01315 0.01635 0.000001000.00000 56 D10 -0.01301 -0.02839 0.000001000.00000 57 D11 -0.01642 -0.03540 0.000001000.00000 58 D12 -0.00009 -0.02860 0.000001000.00000 59 D13 0.00338 -0.01545 0.000001000.00000 60 D14 -0.00004 -0.02245 0.000001000.00000 61 D15 0.01630 -0.01566 0.000001000.00000 62 D16 0.05527 0.04933 0.000001000.00000 63 D17 0.16487 0.14493 0.000001000.00000 64 D18 -0.00522 -0.06988 0.000001000.00000 65 D19 0.05397 0.07761 0.000001000.00000 66 D20 0.16357 0.17321 0.000001000.00000 67 D21 -0.00652 -0.04160 0.000001000.00000 68 D22 -0.00014 0.02285 0.000001000.00000 69 D23 -0.00337 0.01274 0.000001000.00000 70 D24 0.01300 0.01986 0.000001000.00000 71 D25 -0.01316 -0.00032 0.000001000.00000 72 D26 -0.01639 -0.01043 0.000001000.00000 73 D27 -0.00002 -0.00331 0.000001000.00000 74 D28 0.00322 0.00347 0.000001000.00000 75 D29 -0.00001 -0.00665 0.000001000.00000 76 D30 0.01636 0.00048 0.000001000.00000 77 D31 -0.05540 -0.08878 0.000001000.00000 78 D32 -0.05404 -0.05425 0.000001000.00000 79 D33 0.00516 0.07785 0.000001000.00000 80 D34 0.00652 0.11238 0.000001000.00000 81 D35 -0.16497 -0.16658 0.000001000.00000 82 D36 -0.16361 -0.13205 0.000001000.00000 83 D37 -0.05548 -0.01433 0.000001000.00000 84 D38 0.00508 0.09189 0.000001000.00000 85 D39 -0.16504 -0.07194 0.000001000.00000 86 D40 -0.05408 -0.04329 0.000001000.00000 87 D41 0.00647 0.06292 0.000001000.00000 88 D42 -0.16365 -0.10091 0.000001000.00000 RFO step: Lambda0=1.764542474D-08 Lambda=-6.95777765D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00356315 RMS(Int)= 0.00000637 Iteration 2 RMS(Cart)= 0.00000725 RMS(Int)= 0.00000136 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000136 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61037 0.00021 0.00000 0.00089 0.00089 2.61126 R2 4.04511 -0.00025 0.00000 -0.00363 -0.00363 4.04148 R3 2.02936 0.00005 0.00000 0.00021 0.00021 2.02956 R4 2.02995 0.00000 0.00000 0.00003 0.00003 2.02998 R5 2.61003 0.00021 0.00000 0.00028 0.00028 2.61031 R6 2.03405 -0.00001 0.00000 -0.00013 -0.00013 2.03392 R7 4.04611 -0.00022 0.00000 -0.00059 -0.00059 4.04552 R8 2.02944 0.00002 0.00000 0.00004 0.00004 2.02948 R9 2.03005 -0.00001 0.00000 -0.00010 -0.00010 2.02995 R10 2.61027 0.00019 0.00000 0.00055 0.00055 2.61082 R11 2.03003 -0.00002 0.00000 -0.00011 -0.00011 2.02992 R12 2.02933 0.00006 0.00000 0.00022 0.00022 2.02955 R13 2.61039 0.00020 0.00000 0.00053 0.00053 2.61092 R14 2.03419 -0.00004 0.00000 -0.00020 -0.00020 2.03399 R15 2.02999 0.00001 0.00000 0.00008 0.00008 2.03007 R16 2.02936 0.00005 0.00000 0.00018 0.00018 2.02954 A1 1.80591 -0.00009 0.00000 -0.00084 -0.00084 1.80506 A2 2.08725 0.00005 0.00000 -0.00001 -0.00001 2.08724 A3 2.07500 -0.00002 0.00000 -0.00014 -0.00014 2.07486 A4 1.76550 -0.00005 0.00000 -0.00068 -0.00068 1.76482 A5 1.59262 0.00012 0.00000 0.00238 0.00238 1.59500 A6 2.00162 -0.00002 0.00000 -0.00022 -0.00022 2.00140 A7 2.12430 0.00008 0.00000 0.00047 0.00046 2.12477 A8 2.05053 -0.00005 0.00000 -0.00098 -0.00098 2.04955 A9 2.05027 -0.00002 0.00000 -0.00098 -0.00098 2.04930 A10 1.80509 -0.00006 0.00000 -0.00153 -0.00154 1.80355 A11 2.08752 0.00008 0.00000 0.00165 0.00164 2.08916 A12 2.07468 -0.00003 0.00000 -0.00088 -0.00088 2.07380 A13 1.76477 -0.00008 0.00000 -0.00202 -0.00202 1.76275 A14 1.59473 0.00004 0.00000 0.00137 0.00138 1.59611 A15 2.00143 0.00000 0.00000 0.00035 0.00035 2.00178 A16 1.80577 -0.00012 0.00000 -0.00087 -0.00087 1.80490 A17 1.59403 0.00007 0.00000 -0.00010 -0.00010 1.59393 A18 1.76368 0.00002 0.00000 0.00101 0.00101 1.76469 A19 2.07516 -0.00001 0.00000 0.00024 0.00024 2.07540 A20 2.08726 0.00005 0.00000 0.00019 0.00019 2.08745 A21 2.00177 -0.00003 0.00000 -0.00046 -0.00046 2.00132 A22 2.12418 0.00010 0.00000 0.00037 0.00037 2.12455 A23 2.04973 -0.00007 0.00000 -0.00027 -0.00027 2.04946 A24 2.04908 0.00001 0.00000 0.00039 0.00039 2.04947 A25 1.80530 -0.00007 0.00000 -0.00041 -0.00041 1.80488 A26 1.59559 0.00005 0.00000 0.00072 0.00073 1.59631 A27 1.76326 -0.00001 0.00000 0.00033 0.00033 1.76358 A28 2.07474 -0.00003 0.00000 -0.00118 -0.00118 2.07355 A29 2.08755 0.00006 0.00000 0.00112 0.00112 2.08867 A30 2.00159 -0.00001 0.00000 -0.00031 -0.00031 2.00127 D1 1.12581 0.00013 0.00000 0.00019 0.00019 1.12599 D2 -1.64706 0.00014 0.00000 0.00493 0.00493 -1.64213 D3 3.07004 0.00003 0.00000 -0.00126 -0.00126 3.06878 D4 0.29718 0.00005 0.00000 0.00348 0.00348 0.30066 D5 -0.60345 0.00005 0.00000 -0.00210 -0.00210 -0.60555 D6 2.90687 0.00006 0.00000 0.00265 0.00265 2.90952 D7 0.00404 -0.00003 0.00000 0.00418 0.00417 0.00821 D8 -2.09330 0.00000 0.00000 0.00527 0.00527 -2.08803 D9 2.17415 0.00000 0.00000 0.00538 0.00538 2.17953 D10 -2.16693 -0.00004 0.00000 0.00482 0.00482 -2.16212 D11 2.01892 0.00000 0.00000 0.00591 0.00591 2.02482 D12 0.00318 0.00000 0.00000 0.00602 0.00602 0.00920 D13 2.10089 -0.00004 0.00000 0.00458 0.00458 2.10547 D14 0.00355 -0.00001 0.00000 0.00567 0.00567 0.00922 D15 -2.01219 0.00000 0.00000 0.00579 0.00579 -2.00640 D16 -1.12941 -0.00011 0.00000 -0.00413 -0.00413 -1.13354 D17 -3.07228 -0.00001 0.00000 -0.00132 -0.00132 -3.07360 D18 0.60176 -0.00011 0.00000 -0.00370 -0.00370 0.59807 D19 1.64351 -0.00013 0.00000 -0.00887 -0.00887 1.63463 D20 -0.29936 -0.00003 0.00000 -0.00606 -0.00606 -0.30543 D21 -2.90850 -0.00013 0.00000 -0.00844 -0.00845 -2.91695 D22 0.00394 -0.00003 0.00000 0.00455 0.00454 0.00849 D23 2.10135 -0.00003 0.00000 0.00462 0.00462 2.10597 D24 -2.16621 -0.00004 0.00000 0.00425 0.00425 -2.16196 D25 2.17457 0.00000 0.00000 0.00489 0.00489 2.17946 D26 -2.01122 0.00000 0.00000 0.00497 0.00497 -2.00624 D27 0.00441 -0.00001 0.00000 0.00460 0.00460 0.00901 D28 -2.09305 0.00000 0.00000 0.00532 0.00532 -2.08773 D29 0.00435 -0.00001 0.00000 0.00540 0.00540 0.00975 D30 2.01998 -0.00002 0.00000 0.00503 0.00503 2.02500 D31 1.12568 0.00015 0.00000 -0.00109 -0.00109 1.12459 D32 -1.64052 0.00001 0.00000 -0.00262 -0.00262 -1.64314 D33 -0.60523 0.00013 0.00000 -0.00053 -0.00053 -0.60576 D34 2.91176 0.00000 0.00000 -0.00206 -0.00206 2.90970 D35 3.06756 0.00012 0.00000 -0.00035 -0.00035 3.06721 D36 0.30136 -0.00001 0.00000 -0.00188 -0.00188 0.29948 D37 -1.12946 -0.00014 0.00000 -0.00343 -0.00343 -1.13289 D38 0.60288 -0.00013 0.00000 -0.00321 -0.00321 0.59967 D39 -3.07061 -0.00010 0.00000 -0.00408 -0.00408 -3.07469 D40 1.63687 -0.00002 0.00000 -0.00203 -0.00204 1.63484 D41 -2.91398 -0.00001 0.00000 -0.00181 -0.00181 -2.91579 D42 -0.30428 0.00002 0.00000 -0.00268 -0.00268 -0.30696 Item Value Threshold Converged? Maximum Force 0.000251 0.000450 YES RMS Force 0.000083 0.000300 YES Maximum Displacement 0.015003 0.001800 NO RMS Displacement 0.003565 0.001200 NO Predicted change in Energy=-3.471150D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.651923 -1.869608 0.670846 2 6 0 -1.575507 -1.876910 -0.195586 3 6 0 -0.322673 -1.448832 0.198355 4 6 0 -0.615722 0.633652 0.598838 5 6 0 -1.958409 0.824843 0.335349 6 6 0 -2.941094 0.208378 1.085837 7 1 0 -3.624995 -2.146094 0.310068 8 1 0 -1.788276 -1.882433 -1.250634 9 1 0 -2.226824 1.163898 -0.650302 10 1 0 -2.769276 0.051062 2.134541 11 1 0 -3.972909 0.330827 0.814150 12 1 0 -2.482571 -2.080422 1.710473 13 1 0 0.475905 -1.409193 -0.518639 14 1 0 -0.008928 -1.627200 1.210116 15 1 0 -0.299184 0.507821 1.617586 16 1 0 0.119833 1.074271 -0.047899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381821 0.000000 3 C 2.413650 1.381316 0.000000 4 C 3.227632 2.802716 2.140795 0.000000 5 C 2.802425 2.779924 2.804283 1.381589 0.000000 6 C 2.138659 2.802731 3.223368 2.413582 1.381641 7 H 1.073999 2.128038 3.376979 4.106835 3.406555 8 H 2.106688 1.076302 2.106080 3.335582 3.142234 9 H 3.335911 3.142848 3.342510 2.106457 1.076343 10 H 2.417674 3.251408 3.461845 2.708430 2.119749 11 H 2.570497 3.411921 4.107386 3.377686 2.128735 12 H 1.074219 2.120671 2.711193 3.476644 3.256728 13 H 3.377893 2.128711 1.073954 2.571696 3.412638 14 H 2.708320 2.119558 1.074203 2.419362 3.252416 15 H 3.476186 3.256307 2.417284 1.074188 2.120770 16 H 4.106781 3.406679 2.573422 1.073991 2.127953 6 7 8 9 10 6 C 0.000000 7 H 2.571590 0.000000 8 H 3.340595 2.424632 0.000000 9 H 2.106508 3.719306 3.135739 0.000000 10 H 1.074267 2.981350 4.019972 3.047623 0.000000 11 H 1.073988 2.551525 3.732891 2.426404 1.808434 12 H 2.416406 1.808474 3.047852 4.020482 2.192089 13 H 4.106916 4.248194 2.426167 3.734016 4.438796 14 H 3.461559 3.762350 3.047378 4.021250 3.360156 15 H 2.711478 4.451279 4.019626 3.047877 2.564611 16 H 3.377041 4.952033 3.718811 2.424402 3.762573 11 12 13 14 15 11 H 0.000000 12 H 2.972982 0.000000 13 H 4.959430 3.764581 0.000000 14 H 4.438897 2.564114 1.808642 0.000000 15 H 3.764717 3.387449 2.973073 2.192851 0.000000 16 H 4.248103 4.451569 2.552642 2.982806 1.808392 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 1.074976 1.203356 -0.174225 2 6 0 1.389674 -0.006975 0.413563 3 6 0 1.065008 -1.210261 -0.182029 4 6 0 -1.075762 -1.203288 -0.174384 5 6 0 -1.390215 0.006953 0.413174 6 6 0 -1.063657 1.210252 -0.182110 7 1 0 1.283072 2.117436 0.349825 8 1 0 1.567069 -0.011382 1.475136 9 1 0 -1.568588 0.011231 1.474624 10 1 0 -1.086887 1.280721 -1.253812 11 1 0 -1.268358 2.130651 0.332101 12 1 0 1.105183 1.283531 -1.245022 13 1 0 1.268736 -2.130699 0.332429 14 1 0 1.088138 -1.280511 -1.253683 15 1 0 -1.104694 -1.283813 -1.245158 16 1 0 -1.283813 -2.117388 0.349631 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5330439 3.7591900 2.3794601 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8133661055 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aac211\3rdyearlab\physical\chair and boat\boat HF QST3 2_alix.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000006 0.000271 0.001900 Ang= -0.22 deg. Keep R1 ints in memory in canonical form, NReq=4724547. 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(RHF) = -231.602799658 A.U. after 10 cycles NFock= 10 Conv=0.58D-08 -V/T= 2.0017 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 0.000036041 0.000268998 0.000078201 2 6 0.000202309 0.000015457 -0.000118171 3 6 -0.000254434 -0.000288808 0.000002794 4 6 -0.000301100 0.000216976 0.000057759 5 6 0.000291338 -0.000014330 -0.000129754 6 6 0.000059875 -0.000147288 0.000108313 7 1 0.000048621 -0.000061823 0.000029401 8 1 -0.000038281 0.000028833 -0.000064794 9 1 -0.000014751 -0.000021184 -0.000045947 10 1 -0.000027167 0.000011579 0.000031913 11 1 0.000063543 0.000012069 -0.000059163 12 1 0.000043631 0.000007042 0.000014543 13 1 -0.000083539 -0.000006146 -0.000031448 14 1 0.000054821 0.000061349 0.000053312 15 1 -0.000055134 -0.000104557 0.000033859 16 1 -0.000025774 0.000021833 0.000039181 ------------------------------------------------------------------- Cartesian Forces: Max 0.000301100 RMS 0.000114249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000336445 RMS 0.000069955 Search for a saddle point. Step number 12 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08068 0.00596 0.01630 0.01759 0.02777 Eigenvalues --- 0.02964 0.04371 0.05270 0.05506 0.05807 Eigenvalues --- 0.06527 0.06810 0.07102 0.07267 0.07713 Eigenvalues --- 0.07763 0.08302 0.08395 0.08426 0.08858 Eigenvalues --- 0.10055 0.10909 0.13723 0.15008 0.15080 Eigenvalues --- 0.18548 0.19972 0.23475 0.37219 0.37228 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37231 Eigenvalues --- 0.37233 0.37285 0.37386 0.47736 0.47968 Eigenvalues --- 0.51260 0.543581000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 D3 D4 D35 1 0.54479 -0.53997 -0.19996 -0.18823 0.17177 R5 D20 R10 D17 D36 1 0.15117 -0.14631 0.14235 -0.13679 0.13077 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05299 -0.12761 -0.00027 -0.08068 2 R2 -0.58291 0.54479 -0.00010 0.00596 3 R3 0.00410 0.00052 0.00003 0.01630 4 R4 0.00301 0.00244 -0.00002 0.01759 5 R5 -0.05285 0.15117 -0.00001 0.02777 6 R6 0.00001 0.00189 0.00006 0.02964 7 R7 0.58342 -0.53997 0.00005 0.04371 8 R8 -0.00407 0.00091 -0.00005 0.05270 9 R9 -0.00298 -0.00100 -0.00002 0.05506 10 R10 -0.05297 0.14235 0.00001 0.05807 11 R11 -0.00298 0.00074 0.00001 0.06527 12 R12 -0.00407 0.00091 -0.00002 0.06810 13 R13 0.05294 -0.12219 0.00001 0.07102 14 R14 0.00001 0.00037 0.00001 0.07267 15 R15 0.00301 -0.00055 -0.00001 0.07713 16 R16 0.00410 0.00048 -0.00004 0.07763 17 A1 0.10978 -0.11250 -0.00002 0.08302 18 A2 -0.04447 0.03656 0.00003 0.08395 19 A3 -0.01450 0.04755 0.00006 0.08426 20 A4 0.04299 -0.08980 0.00002 0.08858 21 A5 -0.00012 -0.00429 -0.00006 0.10055 22 A6 -0.02093 0.02444 -0.00005 0.10909 23 A7 -0.00047 0.00602 0.00002 0.13723 24 A8 -0.00651 0.00084 0.00002 0.15008 25 A9 0.00703 -0.01003 0.00002 0.15080 26 A10 -0.11014 0.10551 0.00000 0.18548 27 A11 0.04452 -0.03044 0.00003 0.19972 28 A12 0.01411 -0.04757 -0.00036 0.23475 29 A13 -0.04293 0.02906 0.00001 0.37219 30 A14 0.00050 0.05257 0.00001 0.37228 31 A15 0.02085 -0.01885 0.00000 0.37230 32 A16 -0.11013 0.05426 -0.00001 0.37230 33 A17 0.00050 0.11844 0.00000 0.37230 34 A18 -0.04294 0.03844 -0.00001 0.37230 35 A19 0.01434 -0.03239 0.00002 0.37231 36 A20 0.04448 -0.03919 -0.00001 0.37233 37 A21 0.02085 -0.03501 -0.00006 0.37285 38 A22 0.00052 0.01440 0.00012 0.37386 39 A23 0.00651 -0.01384 -0.00019 0.47736 40 A24 -0.00698 0.01229 -0.00015 0.47968 41 A25 0.10984 -0.10531 0.00003 0.51260 42 A26 -0.00019 -0.05269 -0.00034 0.54358 43 A27 0.04301 -0.00449 0.000001000.00000 44 A28 -0.01424 0.02673 0.000001000.00000 45 A29 -0.04473 0.03803 0.000001000.00000 46 A30 -0.02094 0.01927 0.000001000.00000 47 D1 0.05587 -0.02654 0.000001000.00000 48 D2 0.05429 -0.01481 0.000001000.00000 49 D3 0.16530 -0.19996 0.000001000.00000 50 D4 0.16372 -0.18823 0.000001000.00000 51 D5 -0.00478 0.03003 0.000001000.00000 52 D6 -0.00636 0.04176 0.000001000.00000 53 D7 0.00036 -0.03696 0.000001000.00000 54 D8 -0.00318 -0.03183 0.000001000.00000 55 D9 0.01313 -0.03902 0.000001000.00000 56 D10 -0.01280 0.00584 0.000001000.00000 57 D11 -0.01633 0.01097 0.000001000.00000 58 D12 -0.00003 0.00378 0.000001000.00000 59 D13 0.00352 -0.00744 0.000001000.00000 60 D14 -0.00001 -0.00230 0.000001000.00000 61 D15 0.01629 -0.00950 0.000001000.00000 62 D16 0.05500 -0.04084 0.000001000.00000 63 D17 0.16479 -0.13679 0.000001000.00000 64 D18 -0.00539 0.06881 0.000001000.00000 65 D19 0.05382 -0.05036 0.000001000.00000 66 D20 0.16361 -0.14631 0.000001000.00000 67 D21 -0.00657 0.05929 0.000001000.00000 68 D22 -0.00037 -0.04477 0.000001000.00000 69 D23 -0.00352 -0.03526 0.000001000.00000 70 D24 0.01287 -0.03954 0.000001000.00000 71 D25 -0.01316 -0.02414 0.000001000.00000 72 D26 -0.01631 -0.01463 0.000001000.00000 73 D27 0.00008 -0.01890 0.000001000.00000 74 D28 0.00316 -0.02801 0.000001000.00000 75 D29 0.00001 -0.01850 0.000001000.00000 76 D30 0.01640 -0.02278 0.000001000.00000 77 D31 -0.05517 0.10449 0.000001000.00000 78 D32 -0.05391 0.06349 0.000001000.00000 79 D33 0.00533 -0.05809 0.000001000.00000 80 D34 0.00660 -0.09909 0.000001000.00000 81 D35 -0.16480 0.17177 0.000001000.00000 82 D36 -0.16354 0.13077 0.000001000.00000 83 D37 -0.05563 0.01844 0.000001000.00000 84 D38 0.00490 -0.09809 0.000001000.00000 85 D39 -0.16520 0.08002 0.000001000.00000 86 D40 -0.05414 0.05412 0.000001000.00000 87 D41 0.00638 -0.06241 0.000001000.00000 88 D42 -0.16372 0.11570 0.000001000.00000 RFO step: Lambda0=8.974347353D-07 Lambda=-3.02006585D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00210494 RMS(Int)= 0.00000186 Iteration 2 RMS(Cart)= 0.00000229 RMS(Int)= 0.00000057 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61126 -0.00004 0.00000 -0.00053 -0.00053 2.61073 R2 4.04148 -0.00014 0.00000 0.00390 0.00390 4.04538 R3 2.02956 -0.00004 0.00000 -0.00010 -0.00010 2.02946 R4 2.02998 0.00002 0.00000 -0.00001 -0.00001 2.02997 R5 2.61031 -0.00029 0.00000 -0.00012 -0.00012 2.61019 R6 2.03392 0.00007 0.00000 0.00009 0.00009 2.03400 R7 4.04552 0.00013 0.00000 0.00161 0.00161 4.04713 R8 2.02948 -0.00004 0.00000 -0.00007 -0.00007 2.02941 R9 2.02995 0.00006 0.00000 0.00005 0.00005 2.03000 R10 2.61082 -0.00034 0.00000 -0.00024 -0.00024 2.61058 R11 2.02992 0.00003 0.00000 0.00003 0.00003 2.02995 R12 2.02955 -0.00003 0.00000 -0.00010 -0.00010 2.02945 R13 2.61092 -0.00002 0.00000 -0.00045 -0.00045 2.61047 R14 2.03399 0.00004 0.00000 0.00006 0.00006 2.03406 R15 2.03007 0.00003 0.00000 -0.00002 -0.00002 2.03005 R16 2.02954 -0.00004 0.00000 -0.00011 -0.00011 2.02944 A1 1.80506 0.00008 0.00000 -0.00042 -0.00042 1.80464 A2 2.08724 -0.00004 0.00000 0.00022 0.00022 2.08746 A3 2.07486 0.00000 0.00000 0.00023 0.00023 2.07508 A4 1.76482 0.00000 0.00000 -0.00044 -0.00044 1.76438 A5 1.59500 -0.00002 0.00000 -0.00074 -0.00074 1.59426 A6 2.00140 0.00001 0.00000 0.00037 0.00037 2.00177 A7 2.12477 -0.00021 0.00000 -0.00018 -0.00018 2.12459 A8 2.04955 0.00008 0.00000 0.00019 0.00019 2.04974 A9 2.04930 0.00013 0.00000 0.00043 0.00043 2.04972 A10 1.80355 0.00003 0.00000 0.00042 0.00042 1.80397 A11 2.08916 -0.00004 0.00000 -0.00055 -0.00055 2.08861 A12 2.07380 0.00004 0.00000 0.00054 0.00054 2.07435 A13 1.76275 0.00000 0.00000 0.00054 0.00054 1.76329 A14 1.59611 -0.00005 0.00000 -0.00108 -0.00108 1.59503 A15 2.00178 0.00002 0.00000 0.00007 0.00007 2.00184 A16 1.80490 0.00002 0.00000 -0.00043 -0.00044 1.80447 A17 1.59393 -0.00004 0.00000 0.00013 0.00013 1.59406 A18 1.76469 0.00000 0.00000 -0.00027 -0.00027 1.76442 A19 2.07540 0.00000 0.00000 -0.00016 -0.00016 2.07524 A20 2.08745 -0.00002 0.00000 0.00012 0.00012 2.08757 A21 2.00132 0.00003 0.00000 0.00035 0.00035 2.00167 A22 2.12455 -0.00018 0.00000 -0.00006 -0.00006 2.12448 A23 2.04946 0.00009 0.00000 0.00012 0.00012 2.04958 A24 2.04947 0.00009 0.00000 0.00020 0.00020 2.04967 A25 1.80488 0.00003 0.00000 -0.00044 -0.00044 1.80444 A26 1.59631 0.00002 0.00000 -0.00092 -0.00091 1.59540 A27 1.76358 -0.00002 0.00000 -0.00018 -0.00018 1.76340 A28 2.07355 0.00000 0.00000 0.00064 0.00064 2.07419 A29 2.08867 -0.00002 0.00000 -0.00020 -0.00020 2.08847 A30 2.00127 0.00002 0.00000 0.00037 0.00037 2.00165 D1 1.12599 0.00003 0.00000 0.00154 0.00154 1.12753 D2 -1.64213 0.00002 0.00000 0.00012 0.00012 -1.64201 D3 3.06878 0.00006 0.00000 0.00080 0.00080 3.06958 D4 0.30066 0.00005 0.00000 -0.00061 -0.00061 0.30004 D5 -0.60555 0.00000 0.00000 0.00260 0.00260 -0.60295 D6 2.90952 -0.00001 0.00000 0.00118 0.00118 2.91070 D7 0.00821 -0.00003 0.00000 -0.00304 -0.00304 0.00517 D8 -2.08803 -0.00003 0.00000 -0.00336 -0.00336 -2.09140 D9 2.17953 -0.00005 0.00000 -0.00352 -0.00352 2.17601 D10 -2.16212 -0.00001 0.00000 -0.00293 -0.00293 -2.16505 D11 2.02482 -0.00001 0.00000 -0.00326 -0.00326 2.02157 D12 0.00920 -0.00003 0.00000 -0.00341 -0.00341 0.00579 D13 2.10547 -0.00002 0.00000 -0.00309 -0.00309 2.10237 D14 0.00922 -0.00002 0.00000 -0.00341 -0.00341 0.00581 D15 -2.00640 -0.00004 0.00000 -0.00357 -0.00357 -2.00997 D16 -1.13354 0.00001 0.00000 0.00123 0.00123 -1.13231 D17 -3.07360 0.00000 0.00000 0.00052 0.00052 -3.07308 D18 0.59807 -0.00003 0.00000 0.00037 0.00037 0.59844 D19 1.63463 0.00000 0.00000 0.00259 0.00259 1.63723 D20 -0.30543 0.00000 0.00000 0.00189 0.00189 -0.30354 D21 -2.91695 -0.00003 0.00000 0.00174 0.00174 -2.91521 D22 0.00849 -0.00001 0.00000 -0.00330 -0.00330 0.00519 D23 2.10597 -0.00001 0.00000 -0.00350 -0.00350 2.10247 D24 -2.16196 0.00001 0.00000 -0.00314 -0.00314 -2.16510 D25 2.17946 -0.00004 0.00000 -0.00351 -0.00351 2.17595 D26 -2.00624 -0.00004 0.00000 -0.00371 -0.00371 -2.00996 D27 0.00901 -0.00002 0.00000 -0.00335 -0.00335 0.00566 D28 -2.08773 -0.00004 0.00000 -0.00362 -0.00363 -2.09136 D29 0.00975 -0.00004 0.00000 -0.00382 -0.00382 0.00592 D30 2.02500 -0.00002 0.00000 -0.00346 -0.00346 2.02154 D31 1.12459 0.00004 0.00000 0.00254 0.00254 1.12713 D32 -1.64314 0.00002 0.00000 0.00173 0.00173 -1.64141 D33 -0.60576 0.00007 0.00000 0.00270 0.00269 -0.60306 D34 2.90970 0.00005 0.00000 0.00189 0.00189 2.91159 D35 3.06721 0.00004 0.00000 0.00195 0.00195 3.06916 D36 0.29948 0.00003 0.00000 0.00115 0.00114 0.30062 D37 -1.13289 -0.00004 0.00000 0.00065 0.00065 -1.13224 D38 0.59967 0.00000 0.00000 -0.00049 -0.00049 0.59918 D39 -3.07469 -0.00002 0.00000 0.00128 0.00128 -3.07341 D40 1.63484 -0.00002 0.00000 0.00144 0.00144 1.63628 D41 -2.91579 0.00002 0.00000 0.00030 0.00030 -2.91549 D42 -0.30696 0.00000 0.00000 0.00207 0.00207 -0.30489 Item Value Threshold Converged? Maximum Force 0.000336 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.006724 0.001800 NO RMS Displacement 0.002105 0.001200 NO Predicted change in Energy=-1.061392D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.650949 -1.870484 0.671893 2 6 0 -1.575936 -1.877387 -0.195837 3 6 0 -0.322824 -1.448994 0.196652 4 6 0 -0.615884 0.633688 0.600642 5 6 0 -1.958027 0.825230 0.335315 6 6 0 -2.941698 0.209799 1.084915 7 1 0 -3.624343 -2.147847 0.312825 8 1 0 -1.789955 -1.884188 -1.250671 9 1 0 -2.225110 1.164409 -0.650692 10 1 0 -2.771661 0.052490 2.133899 11 1 0 -3.972948 0.331586 0.811015 12 1 0 -2.480001 -2.078975 1.711720 13 1 0 0.474364 -1.408720 -0.521796 14 1 0 -0.007155 -1.627479 1.207820 15 1 0 -0.301177 0.505985 1.619741 16 1 0 0.120751 1.074950 -0.044341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381541 0.000000 3 C 2.413229 1.381253 0.000000 4 C 3.227607 2.803851 2.141648 0.000000 5 C 2.803622 2.780694 2.804498 1.381461 0.000000 6 C 2.140724 2.803922 3.224765 2.413217 1.381400 7 H 1.073944 2.127875 3.376673 4.107384 3.408270 8 H 2.106597 1.076349 2.106327 3.338488 3.143970 9 H 3.337836 3.143382 3.341641 2.106445 1.076377 10 H 2.418649 3.252976 3.464705 2.708513 2.119913 11 H 2.572187 3.411595 4.107470 3.377189 2.128352 12 H 1.074212 2.120552 2.710299 3.473898 3.255972 13 H 3.377233 2.128293 1.073918 2.572924 3.411993 14 H 2.708489 2.119854 1.074227 2.419110 3.253144 15 H 3.473823 3.256040 2.418179 1.074202 2.120570 16 H 4.107419 3.408518 2.573932 1.073939 2.127866 6 7 8 9 10 6 C 0.000000 7 H 2.573057 0.000000 8 H 3.341595 2.424668 0.000000 9 H 2.106446 3.722534 3.137400 0.000000 10 H 1.074255 2.980748 4.021167 3.047791 0.000000 11 H 1.073932 2.552902 3.731710 2.425927 1.808592 12 H 2.417547 1.808637 3.047928 4.020635 2.192361 13 H 4.107385 4.247623 2.425793 3.731591 4.441231 14 H 3.464425 3.762425 3.047697 4.020950 3.364879 15 H 2.710372 4.449077 4.021026 3.047935 2.563846 16 H 3.376729 4.953757 3.723241 2.424609 3.762472 11 12 13 14 15 11 H 0.000000 12 H 2.975057 0.000000 13 H 4.958189 3.763789 0.000000 14 H 4.441047 2.563733 1.808670 0.000000 15 H 3.763822 3.381974 2.975523 2.192669 0.000000 16 H 4.247657 4.449146 2.553747 2.981173 1.808566 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 1.074311 1.204070 -0.175851 2 6 0 1.390266 -0.004858 0.413488 3 6 0 1.066907 -1.209143 -0.180647 4 6 0 -1.074729 -1.204056 -0.175836 5 6 0 -1.390411 0.004856 0.413495 6 6 0 -1.066401 1.209142 -0.180625 7 1 0 1.281921 2.119199 0.346442 8 1 0 1.568950 -0.007586 1.474898 9 1 0 -1.568413 0.007541 1.475049 10 1 0 -1.090266 1.281357 -1.252184 11 1 0 -1.270940 2.128421 0.335533 12 1 0 1.102088 1.282383 -1.246845 13 1 0 1.271330 -2.128396 0.335574 14 1 0 1.090354 -1.281318 -1.252190 15 1 0 -1.102307 -1.282455 -1.246819 16 1 0 -1.282377 -2.119206 0.346396 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5340757 3.7559130 2.3785227 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7914241364 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aac211\3rdyearlab\physical\chair and boat\boat HF QST3 2_alix.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000003 -0.000087 -0.000606 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=4724547. 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(RHF) = -231.602800986 A.U. after 9 cycles NFock= 9 Conv=0.56D-08 -V/T= 2.0017 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 -0.000023254 0.000228812 0.000055997 2 6 0.000039733 -0.000009823 -0.000087518 3 6 -0.000046447 -0.000018852 0.000044883 4 6 -0.000106028 0.000001340 0.000001297 5 6 0.000149191 -0.000036729 -0.000134066 6 6 -0.000007325 -0.000161679 0.000070756 7 1 0.000005576 -0.000054907 0.000042115 8 1 -0.000018109 0.000066408 -0.000020843 9 1 -0.000008002 -0.000022258 -0.000011830 10 1 -0.000014237 0.000007527 0.000008422 11 1 0.000014441 0.000009764 -0.000021617 12 1 0.000033873 0.000006087 0.000002665 13 1 -0.000018565 -0.000001349 -0.000014918 14 1 0.000018748 0.000022214 0.000016126 15 1 -0.000036863 -0.000050274 0.000017792 16 1 0.000017267 0.000013718 0.000030738 ------------------------------------------------------------------- Cartesian Forces: Max 0.000228812 RMS 0.000060245 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000172060 RMS 0.000033859 Search for a saddle point. Step number 13 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08012 0.00388 0.01615 0.01778 0.02748 Eigenvalues --- 0.02846 0.04277 0.05214 0.05528 0.05807 Eigenvalues --- 0.06528 0.06811 0.07101 0.07261 0.07686 Eigenvalues --- 0.07771 0.08306 0.08397 0.08436 0.08847 Eigenvalues --- 0.10053 0.10904 0.13548 0.15014 0.15075 Eigenvalues --- 0.18523 0.19764 0.23432 0.37218 0.37229 Eigenvalues --- 0.37229 0.37230 0.37230 0.37230 0.37231 Eigenvalues --- 0.37233 0.37289 0.37395 0.47735 0.47969 Eigenvalues --- 0.51231 0.544611000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 D3 D4 R5 1 0.58125 -0.50507 0.20321 0.19810 -0.15362 D35 R10 D20 D17 D36 1 -0.15168 -0.14371 0.14177 0.13927 -0.13339 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05298 0.12599 0.00011 -0.08012 2 R2 -0.58305 -0.50507 -0.00005 0.00388 3 R3 0.00409 -0.00106 -0.00001 0.01615 4 R4 0.00300 -0.00271 -0.00003 0.01778 5 R5 -0.05291 -0.15362 0.00004 0.02748 6 R6 0.00000 -0.00164 0.00006 0.02846 7 R7 0.58325 0.58125 0.00001 0.04277 8 R8 -0.00408 -0.00180 -0.00002 0.05214 9 R9 -0.00299 0.00043 0.00001 0.05528 10 R10 -0.05296 -0.14371 0.00000 0.05807 11 R11 -0.00299 -0.00124 0.00001 0.06528 12 R12 -0.00408 -0.00138 -0.00002 0.06811 13 R13 0.05293 0.11809 0.00001 0.07101 14 R14 0.00000 -0.00037 -0.00001 0.07261 15 R15 0.00300 0.00045 0.00004 0.07686 16 R16 0.00409 -0.00102 -0.00001 0.07771 17 A1 0.10990 0.10502 -0.00001 0.08306 18 A2 -0.04445 -0.03467 0.00001 0.08397 19 A3 -0.01432 -0.04507 0.00002 0.08436 20 A4 0.04298 0.08555 0.00002 0.08847 21 A5 -0.00025 0.00081 -0.00001 0.10053 22 A6 -0.02085 -0.02050 0.00000 0.10904 23 A7 -0.00030 -0.00194 -0.00010 0.13548 24 A8 -0.00662 -0.00490 0.00000 0.15014 25 A9 0.00694 0.00798 0.00001 0.15075 26 A10 -0.11006 -0.10741 -0.00004 0.18523 27 A11 0.04452 0.03586 -0.00013 0.19764 28 A12 0.01411 0.05094 -0.00018 0.23432 29 A13 -0.04294 -0.03420 0.00001 0.37218 30 A14 0.00041 -0.06905 0.00000 0.37229 31 A15 0.02083 0.02164 -0.00001 0.37229 32 A16 -0.11003 -0.06817 -0.00001 0.37230 33 A17 0.00039 -0.12103 0.00000 0.37230 34 A18 -0.04295 -0.03554 0.00000 0.37230 35 A19 0.01427 0.03416 0.00000 0.37231 36 A20 0.04445 0.04175 -0.00001 0.37233 37 A21 0.02083 0.03778 0.00000 0.37289 38 A22 0.00032 -0.00990 0.00004 0.37395 39 A23 0.00662 0.01271 -0.00009 0.47735 40 A24 -0.00692 -0.00836 -0.00005 0.47969 41 A25 0.10994 0.09781 0.00005 0.51231 42 A26 -0.00029 0.04347 -0.00004 0.54461 43 A27 0.04297 0.00361 0.000001000.00000 44 A28 -0.01419 -0.02442 0.000001000.00000 45 A29 -0.04458 -0.03329 0.000001000.00000 46 A30 -0.02087 -0.01718 0.000001000.00000 47 D1 0.05564 0.03945 0.000001000.00000 48 D2 0.05418 0.03434 0.000001000.00000 49 D3 0.16515 0.20321 0.000001000.00000 50 D4 0.16369 0.19810 0.000001000.00000 51 D5 -0.00498 -0.00937 0.000001000.00000 52 D6 -0.00644 -0.01448 0.000001000.00000 53 D7 0.00023 0.02721 0.000001000.00000 54 D8 -0.00323 0.02377 0.000001000.00000 55 D9 0.01308 0.03106 0.000001000.00000 56 D10 -0.01288 -0.01272 0.000001000.00000 57 D11 -0.01633 -0.01616 0.000001000.00000 58 D12 -0.00003 -0.00887 0.000001000.00000 59 D13 0.00344 -0.00210 0.000001000.00000 60 D14 -0.00001 -0.00554 0.000001000.00000 61 D15 0.01629 0.00176 0.000001000.00000 62 D16 0.05525 0.03822 0.000001000.00000 63 D17 0.16494 0.13927 0.000001000.00000 64 D18 -0.00524 -0.09110 0.000001000.00000 65 D19 0.05397 0.04072 0.000001000.00000 66 D20 0.16365 0.14177 0.000001000.00000 67 D21 -0.00653 -0.08860 0.000001000.00000 68 D22 -0.00022 0.03016 0.000001000.00000 69 D23 -0.00343 0.01951 0.000001000.00000 70 D24 0.01291 0.02640 0.000001000.00000 71 D25 -0.01310 0.01248 0.000001000.00000 72 D26 -0.01631 0.00182 0.000001000.00000 73 D27 0.00004 0.00872 0.000001000.00000 74 D28 0.00321 0.01487 0.000001000.00000 75 D29 0.00001 0.00422 0.000001000.00000 76 D30 0.01635 0.01111 0.000001000.00000 77 D31 -0.05538 -0.07944 0.000001000.00000 78 D32 -0.05403 -0.06115 0.000001000.00000 79 D33 0.00519 0.09391 0.000001000.00000 80 D34 0.00653 0.11220 0.000001000.00000 81 D35 -0.16496 -0.15168 0.000001000.00000 82 D36 -0.16362 -0.13339 0.000001000.00000 83 D37 -0.05551 -0.03368 0.000001000.00000 84 D38 0.00504 0.06825 0.000001000.00000 85 D39 -0.16511 -0.09110 0.000001000.00000 86 D40 -0.05410 -0.04769 0.000001000.00000 87 D41 0.00645 0.05424 0.000001000.00000 88 D42 -0.16370 -0.10511 0.000001000.00000 RFO step: Lambda0=1.391176479D-07 Lambda=-1.24589887D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00165271 RMS(Int)= 0.00000113 Iteration 2 RMS(Cart)= 0.00000144 RMS(Int)= 0.00000032 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61073 0.00002 0.00000 -0.00020 -0.00020 2.61054 R2 4.04538 -0.00017 0.00000 0.00089 0.00089 4.04627 R3 2.02946 0.00000 0.00000 -0.00003 -0.00003 2.02943 R4 2.02997 0.00001 0.00000 -0.00001 -0.00001 2.02995 R5 2.61019 -0.00005 0.00000 0.00006 0.00006 2.61025 R6 2.03400 0.00002 0.00000 -0.00001 -0.00001 2.03400 R7 4.04713 -0.00007 0.00000 -0.00055 -0.00055 4.04658 R8 2.02941 0.00000 0.00000 0.00002 0.00002 2.02943 R9 2.03000 0.00002 0.00000 0.00000 0.00000 2.03000 R10 2.61058 -0.00011 0.00000 -0.00007 -0.00007 2.61052 R11 2.02995 0.00001 0.00000 0.00003 0.00003 2.02998 R12 2.02945 0.00000 0.00000 -0.00002 -0.00002 2.02943 R13 2.61047 0.00005 0.00000 -0.00008 -0.00008 2.61038 R14 2.03406 0.00001 0.00000 -0.00002 -0.00002 2.03404 R15 2.03005 0.00000 0.00000 -0.00004 -0.00004 2.03001 R16 2.02944 -0.00001 0.00000 -0.00002 -0.00002 2.02942 A1 1.80464 0.00002 0.00000 -0.00032 -0.00032 1.80432 A2 2.08746 0.00000 0.00000 0.00037 0.00037 2.08783 A3 2.07508 -0.00001 0.00000 -0.00015 -0.00015 2.07493 A4 1.76438 -0.00001 0.00000 -0.00028 -0.00028 1.76410 A5 1.59426 0.00001 0.00000 -0.00007 -0.00007 1.59419 A6 2.00177 0.00000 0.00000 0.00011 0.00011 2.00188 A7 2.12459 -0.00009 0.00000 -0.00018 -0.00018 2.12440 A8 2.04974 0.00004 0.00000 0.00006 0.00006 2.04980 A9 2.04972 0.00005 0.00000 0.00010 0.00010 2.04982 A10 1.80397 -0.00001 0.00000 0.00006 0.00006 1.80403 A11 2.08861 0.00000 0.00000 -0.00031 -0.00031 2.08831 A12 2.07435 0.00000 0.00000 0.00016 0.00016 2.07450 A13 1.76329 -0.00001 0.00000 0.00037 0.00037 1.76366 A14 1.59503 0.00000 0.00000 -0.00012 -0.00012 1.59491 A15 2.00184 0.00000 0.00000 0.00000 0.00000 2.00184 A16 1.80447 0.00001 0.00000 -0.00002 -0.00002 1.80444 A17 1.59406 0.00000 0.00000 0.00014 0.00014 1.59420 A18 1.76442 -0.00002 0.00000 -0.00029 -0.00029 1.76413 A19 2.07524 -0.00001 0.00000 -0.00034 -0.00034 2.07490 A20 2.08757 0.00001 0.00000 0.00027 0.00027 2.08784 A21 2.00167 0.00001 0.00000 0.00015 0.00015 2.00182 A22 2.12448 -0.00008 0.00000 -0.00016 -0.00016 2.12432 A23 2.04958 0.00004 0.00000 0.00015 0.00015 2.04973 A24 2.04967 0.00004 0.00000 0.00004 0.00004 2.04970 A25 1.80444 -0.00001 0.00000 -0.00018 -0.00018 1.80426 A26 1.59540 0.00003 0.00000 -0.00050 -0.00050 1.59490 A27 1.76340 -0.00001 0.00000 0.00008 0.00008 1.76348 A28 2.07419 -0.00001 0.00000 0.00024 0.00024 2.07443 A29 2.08847 0.00000 0.00000 -0.00011 -0.00011 2.08836 A30 2.00165 0.00000 0.00000 0.00018 0.00018 2.00183 D1 1.12753 0.00004 0.00000 0.00153 0.00153 1.12906 D2 -1.64201 0.00004 0.00000 0.00158 0.00158 -1.64043 D3 3.06958 0.00005 0.00000 0.00113 0.00113 3.07071 D4 0.30004 0.00005 0.00000 0.00118 0.00118 0.30123 D5 -0.60295 0.00001 0.00000 0.00186 0.00186 -0.60110 D6 2.91070 0.00001 0.00000 0.00190 0.00190 2.91260 D7 0.00517 -0.00001 0.00000 -0.00254 -0.00254 0.00263 D8 -2.09140 -0.00001 0.00000 -0.00262 -0.00262 -2.09401 D9 2.17601 -0.00002 0.00000 -0.00270 -0.00270 2.17331 D10 -2.16505 -0.00002 0.00000 -0.00270 -0.00270 -2.16775 D11 2.02157 -0.00002 0.00000 -0.00278 -0.00278 2.01879 D12 0.00579 -0.00002 0.00000 -0.00286 -0.00286 0.00293 D13 2.10237 -0.00002 0.00000 -0.00277 -0.00277 2.09961 D14 0.00581 -0.00001 0.00000 -0.00285 -0.00285 0.00296 D15 -2.00997 -0.00002 0.00000 -0.00293 -0.00293 -2.01290 D16 -1.13231 -0.00002 0.00000 0.00076 0.00076 -1.13155 D17 -3.07308 -0.00001 0.00000 0.00039 0.00040 -3.07268 D18 0.59844 -0.00002 0.00000 0.00071 0.00071 0.59914 D19 1.63723 -0.00002 0.00000 0.00070 0.00070 1.63793 D20 -0.30354 -0.00001 0.00000 0.00034 0.00034 -0.30320 D21 -2.91521 -0.00002 0.00000 0.00065 0.00065 -2.91456 D22 0.00519 -0.00001 0.00000 -0.00248 -0.00248 0.00270 D23 2.10247 -0.00002 0.00000 -0.00280 -0.00280 2.09966 D24 -2.16510 -0.00001 0.00000 -0.00265 -0.00265 -2.16775 D25 2.17595 -0.00001 0.00000 -0.00264 -0.00264 2.17331 D26 -2.00996 -0.00002 0.00000 -0.00296 -0.00296 -2.01291 D27 0.00566 -0.00002 0.00000 -0.00281 -0.00281 0.00285 D28 -2.09136 -0.00001 0.00000 -0.00262 -0.00262 -2.09398 D29 0.00592 -0.00002 0.00000 -0.00294 -0.00294 0.00298 D30 2.02154 -0.00002 0.00000 -0.00279 -0.00279 2.01875 D31 1.12713 0.00005 0.00000 0.00159 0.00159 1.12872 D32 -1.64141 0.00002 0.00000 0.00150 0.00150 -1.63991 D33 -0.60306 0.00005 0.00000 0.00155 0.00155 -0.60151 D34 2.91159 0.00002 0.00000 0.00146 0.00146 2.91305 D35 3.06916 0.00004 0.00000 0.00134 0.00134 3.07049 D36 0.30062 0.00001 0.00000 0.00125 0.00125 0.30187 D37 -1.13224 -0.00004 0.00000 0.00098 0.00098 -1.13126 D38 0.59918 -0.00002 0.00000 0.00036 0.00036 0.59954 D39 -3.07341 -0.00002 0.00000 0.00106 0.00106 -3.07235 D40 1.63628 -0.00001 0.00000 0.00109 0.00109 1.63737 D41 -2.91549 0.00001 0.00000 0.00047 0.00047 -2.91502 D42 -0.30489 0.00000 0.00000 0.00117 0.00117 -0.30372 Item Value Threshold Converged? Maximum Force 0.000172 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.005091 0.001800 NO RMS Displacement 0.001653 0.001200 NO Predicted change in Energy=-5.533709D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.650241 -1.870647 0.672944 2 6 0 -1.576274 -1.877266 -0.195917 3 6 0 -0.322828 -1.448779 0.195507 4 6 0 -0.615996 0.633146 0.601780 5 6 0 -1.957751 0.825221 0.335059 6 6 0 -2.942266 0.210343 1.083925 7 1 0 -3.623949 -2.148973 0.315519 8 1 0 -1.791405 -1.883819 -1.250523 9 1 0 -2.223835 1.164346 -0.651227 10 1 0 -2.773581 0.053439 2.133165 11 1 0 -3.973128 0.331687 0.808420 12 1 0 -2.477708 -2.077655 1.712798 13 1 0 0.473386 -1.407970 -0.524005 14 1 0 -0.005775 -1.627986 1.206116 15 1 0 -0.302899 0.504153 1.621228 16 1 0 0.121696 1.074823 -0.041691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381437 0.000000 3 C 2.413041 1.381282 0.000000 4 C 3.226794 2.803681 2.141359 0.000000 5 C 2.803821 2.780449 2.804197 1.381427 0.000000 6 C 2.141192 2.803933 3.225434 2.413039 1.381356 7 H 1.073930 2.127995 3.376696 4.107300 3.409168 8 H 2.106537 1.076345 2.106414 3.338821 3.143348 9 H 3.338628 3.142936 3.340540 2.106501 1.076367 10 H 2.418587 3.253581 3.466607 2.708574 2.120003 11 H 2.572676 3.410729 4.107360 3.376968 2.128236 12 H 1.074205 2.120361 2.709459 3.471135 3.255029 13 H 3.376952 2.128142 1.073928 2.572995 3.411094 14 H 2.708570 2.119977 1.074229 2.418741 3.253794 15 H 3.471156 3.254943 2.418061 1.074217 2.120341 16 H 4.107326 3.409064 2.573408 1.073929 2.127991 6 7 8 9 10 6 C 0.000000 7 H 2.573230 0.000000 8 H 3.340605 2.425079 0.000000 9 H 2.106423 3.724648 3.136473 0.000000 10 H 1.074234 2.979527 4.020818 3.047815 0.000000 11 H 1.073920 2.553145 3.729293 2.425678 1.808670 12 H 2.417898 1.808686 3.047926 4.020403 2.192216 13 H 4.107439 4.247592 2.425601 3.729343 4.442867 14 H 3.466606 3.762416 3.047786 4.020775 3.368584 15 H 2.709478 4.446721 4.020573 3.047933 2.563102 16 H 3.376714 4.954828 3.724889 2.425091 3.762427 11 12 13 14 15 11 H 0.000000 12 H 2.976426 0.000000 13 H 4.957141 3.763074 0.000000 14 H 4.442788 2.563081 1.808680 0.000000 15 H 3.763107 3.376968 2.976719 2.192400 0.000000 16 H 4.247649 4.446713 2.553541 2.979672 1.808658 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 1.072238 1.205539 -0.177057 2 6 0 1.390127 -0.002091 0.413658 3 6 0 1.069082 -1.207499 -0.179522 4 6 0 -1.072275 -1.205532 -0.177048 5 6 0 -1.390319 0.002072 0.413614 6 6 0 -1.068952 1.207504 -0.179514 7 1 0 1.278788 2.121834 0.343584 8 1 0 1.568358 -0.003426 1.475142 9 1 0 -1.568108 0.003429 1.475196 10 1 0 -1.093547 1.280962 -1.250951 11 1 0 -1.274348 2.125801 0.338025 12 1 0 1.098666 1.282122 -1.248203 13 1 0 1.274679 -2.125753 0.338031 14 1 0 1.093677 -1.280952 -1.250954 15 1 0 -1.098721 -1.282133 -1.248203 16 1 0 -1.278854 -2.121842 0.343552 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5344590 3.7559780 2.3787584 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7976853267 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aac211\3rdyearlab\physical\chair and boat\boat HF QST3 2_alix.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000008 -0.000893 Ang= -0.10 deg. Keep R1 ints in memory in canonical form, NReq=4724547. 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(RHF) = -231.602801827 A.U. after 9 cycles NFock= 9 Conv=0.64D-08 -V/T= 2.0017 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 -0.000001260 0.000159819 0.000014067 2 6 -0.000058068 -0.000044847 -0.000041246 3 6 0.000020384 0.000088828 0.000038089 4 6 -0.000010575 -0.000085698 -0.000002134 5 6 0.000033027 -0.000033917 -0.000090314 6 6 0.000009687 -0.000109185 0.000023229 7 1 0.000001471 -0.000032631 0.000027978 8 1 -0.000011723 0.000043289 -0.000020466 9 1 0.000000177 -0.000008389 -0.000012702 10 1 -0.000011586 0.000006526 0.000010494 11 1 0.000002673 0.000015518 -0.000000272 12 1 0.000021104 -0.000015048 0.000005982 13 1 -0.000004459 0.000000074 0.000002919 14 1 0.000009996 0.000002975 0.000006965 15 1 -0.000015465 -0.000001313 0.000011213 16 1 0.000014617 0.000013997 0.000026199 ------------------------------------------------------------------- Cartesian Forces: Max 0.000159819 RMS 0.000040926 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000108140 RMS 0.000022526 Search for a saddle point. Step number 14 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07826 0.00327 0.01586 0.01854 0.02256 Eigenvalues --- 0.02795 0.04167 0.05131 0.05535 0.05809 Eigenvalues --- 0.06522 0.06779 0.07090 0.07222 0.07556 Eigenvalues --- 0.07779 0.08304 0.08399 0.08437 0.08820 Eigenvalues --- 0.10044 0.10882 0.12762 0.15013 0.15060 Eigenvalues --- 0.18360 0.19048 0.23227 0.37216 0.37227 Eigenvalues --- 0.37228 0.37229 0.37230 0.37230 0.37231 Eigenvalues --- 0.37233 0.37286 0.37389 0.47652 0.47928 Eigenvalues --- 0.51137 0.544931000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 D4 D3 R5 1 0.57161 -0.51652 0.20881 0.19965 -0.15377 D35 R10 D17 R1 D20 1 -0.14509 -0.14254 0.13746 0.12752 0.12548 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05296 0.12752 0.00000 -0.07826 2 R2 -0.58312 -0.51652 -0.00004 0.00327 3 R3 0.00409 -0.00080 0.00002 0.01586 4 R4 0.00299 -0.00264 0.00008 0.01854 5 R5 -0.05293 -0.15377 -0.00003 0.02256 6 R6 0.00000 -0.00182 0.00000 0.02795 7 R7 0.58314 0.57161 0.00000 0.04167 8 R8 -0.00409 -0.00166 -0.00001 0.05131 9 R9 -0.00299 0.00030 0.00002 0.05535 10 R10 -0.05296 -0.14254 0.00000 0.05809 11 R11 -0.00299 -0.00149 0.00001 0.06522 12 R12 -0.00409 -0.00107 -0.00001 0.06779 13 R13 0.05294 0.11847 0.00000 0.07090 14 R14 0.00000 -0.00062 -0.00003 0.07222 15 R15 0.00299 0.00047 0.00004 0.07556 16 R16 0.00409 -0.00063 -0.00002 0.07779 17 A1 0.10997 0.10841 -0.00001 0.08304 18 A2 -0.04445 -0.03637 -0.00001 0.08399 19 A3 -0.01423 -0.04592 0.00002 0.08437 20 A4 0.04294 0.08663 -0.00002 0.08820 21 A5 -0.00031 0.00511 0.00001 0.10044 22 A6 -0.02083 -0.02227 0.00002 0.10882 23 A7 -0.00015 -0.00069 -0.00009 0.12762 24 A8 -0.00671 -0.00831 0.00001 0.15013 25 A9 0.00686 0.00560 -0.00001 0.15060 26 A10 -0.11000 -0.10487 -0.00008 0.18360 27 A11 0.04450 0.03871 -0.00008 0.19048 28 A12 0.01417 0.04873 -0.00008 0.23227 29 A13 -0.04295 -0.02927 0.00001 0.37216 30 A14 0.00033 -0.07184 -0.00001 0.37227 31 A15 0.02084 0.01830 0.00000 0.37228 32 A16 -0.10999 -0.06670 0.00000 0.37229 33 A17 0.00032 -0.12336 0.00000 0.37230 34 A18 -0.04294 -0.02953 0.00000 0.37230 35 A19 0.01424 0.03217 0.00000 0.37231 36 A20 0.04447 0.04274 0.00000 0.37233 37 A21 0.02083 0.03588 0.00001 0.37286 38 A22 0.00016 -0.00981 0.00003 0.37389 39 A23 0.00670 0.01161 0.00000 0.47652 40 A24 -0.00685 -0.00834 0.00001 0.47928 41 A25 0.10999 0.09909 0.00005 0.51137 42 A26 -0.00032 0.04759 0.00002 0.54493 43 A27 0.04294 0.00507 0.000001000.00000 44 A28 -0.01418 -0.02539 0.000001000.00000 45 A29 -0.04451 -0.03350 0.000001000.00000 46 A30 -0.02084 -0.01943 0.000001000.00000 47 D1 0.05551 0.03294 0.000001000.00000 48 D2 0.05412 0.04210 0.000001000.00000 49 D3 0.16507 0.19965 0.000001000.00000 50 D4 0.16368 0.20881 0.000001000.00000 51 D5 -0.00508 -0.02271 0.000001000.00000 52 D6 -0.00648 -0.01355 0.000001000.00000 53 D7 0.00012 0.02808 0.000001000.00000 54 D8 -0.00327 0.02433 0.000001000.00000 55 D9 0.01303 0.03282 0.000001000.00000 56 D10 -0.01293 -0.01169 0.000001000.00000 57 D11 -0.01632 -0.01544 0.000001000.00000 58 D12 -0.00002 -0.00696 0.000001000.00000 59 D13 0.00338 -0.00034 0.000001000.00000 60 D14 -0.00001 -0.00410 0.000001000.00000 61 D15 0.01630 0.00439 0.000001000.00000 62 D16 0.05542 0.04572 0.000001000.00000 63 D17 0.16503 0.13746 0.000001000.00000 64 D18 -0.00513 -0.08616 0.000001000.00000 65 D19 0.05407 0.03374 0.000001000.00000 66 D20 0.16368 0.12548 0.000001000.00000 67 D21 -0.00649 -0.09814 0.000001000.00000 68 D22 -0.00012 0.02848 0.000001000.00000 69 D23 -0.00338 0.01532 0.000001000.00000 70 D24 0.01294 0.02048 0.000001000.00000 71 D25 -0.01304 0.01697 0.000001000.00000 72 D26 -0.01630 0.00382 0.000001000.00000 73 D27 0.00002 0.00897 0.000001000.00000 74 D28 0.00327 0.01587 0.000001000.00000 75 D29 0.00000 0.00271 0.000001000.00000 76 D30 0.01633 0.00786 0.000001000.00000 77 D31 -0.05548 -0.08182 0.000001000.00000 78 D32 -0.05410 -0.06057 0.000001000.00000 79 D33 0.00511 0.09402 0.000001000.00000 80 D34 0.00649 0.11528 0.000001000.00000 81 D35 -0.16505 -0.14509 0.000001000.00000 82 D36 -0.16366 -0.12384 0.000001000.00000 83 D37 -0.05544 -0.03069 0.000001000.00000 84 D38 0.00511 0.07660 0.000001000.00000 85 D39 -0.16505 -0.09072 0.000001000.00000 86 D40 -0.05407 -0.04789 0.000001000.00000 87 D41 0.00648 0.05940 0.000001000.00000 88 D42 -0.16369 -0.10792 0.000001000.00000 RFO step: Lambda0=1.908164390D-10 Lambda=-1.04420916D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00148456 RMS(Int)= 0.00000093 Iteration 2 RMS(Cart)= 0.00000117 RMS(Int)= 0.00000023 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61054 -0.00001 0.00000 -0.00001 -0.00001 2.61053 R2 4.04627 -0.00011 0.00000 -0.00145 -0.00145 4.04482 R3 2.02943 0.00000 0.00000 -0.00001 -0.00001 2.02942 R4 2.02995 0.00001 0.00000 0.00004 0.00004 2.03000 R5 2.61025 0.00004 0.00000 0.00016 0.00016 2.61040 R6 2.03400 0.00002 0.00000 0.00003 0.00003 2.03403 R7 4.04658 -0.00010 0.00000 -0.00163 -0.00163 4.04495 R8 2.02943 -0.00001 0.00000 0.00001 0.00001 2.02944 R9 2.03000 0.00001 0.00000 0.00002 0.00002 2.03002 R10 2.61052 -0.00002 0.00000 -0.00005 -0.00005 2.61047 R11 2.02998 0.00001 0.00000 0.00004 0.00004 2.03002 R12 2.02943 0.00000 0.00000 0.00000 0.00000 2.02943 R13 2.61038 0.00003 0.00000 0.00016 0.00016 2.61054 R14 2.03404 0.00001 0.00000 0.00000 0.00000 2.03404 R15 2.03001 0.00001 0.00000 0.00000 0.00000 2.03001 R16 2.02942 0.00000 0.00000 0.00001 0.00001 2.02942 A1 1.80432 0.00001 0.00000 -0.00008 -0.00008 1.80424 A2 2.08783 0.00000 0.00000 0.00029 0.00029 2.08812 A3 2.07493 -0.00001 0.00000 -0.00046 -0.00046 2.07447 A4 1.76410 0.00000 0.00000 0.00004 0.00004 1.76414 A5 1.59419 0.00002 0.00000 0.00059 0.00059 1.59478 A6 2.00188 -0.00001 0.00000 -0.00011 -0.00011 2.00178 A7 2.12440 -0.00005 0.00000 -0.00047 -0.00048 2.12393 A8 2.04980 0.00002 0.00000 0.00001 0.00001 2.04981 A9 2.04982 0.00002 0.00000 0.00001 0.00001 2.04983 A10 1.80403 0.00000 0.00000 0.00003 0.00003 1.80406 A11 2.08831 0.00001 0.00000 -0.00018 -0.00018 2.08813 A12 2.07450 -0.00001 0.00000 -0.00004 -0.00004 2.07446 A13 1.76366 -0.00001 0.00000 0.00024 0.00024 1.76390 A14 1.59491 0.00001 0.00000 0.00033 0.00033 1.59524 A15 2.00184 0.00000 0.00000 -0.00008 -0.00008 2.00176 A16 1.80444 0.00000 0.00000 0.00012 0.00012 1.80456 A17 1.59420 0.00002 0.00000 0.00035 0.00035 1.59455 A18 1.76413 -0.00001 0.00000 -0.00013 -0.00013 1.76400 A19 2.07490 -0.00001 0.00000 -0.00042 -0.00042 2.07449 A20 2.08784 0.00001 0.00000 0.00027 0.00027 2.08812 A21 2.00182 0.00000 0.00000 -0.00005 -0.00005 2.00177 A22 2.12432 -0.00004 0.00000 -0.00045 -0.00045 2.12387 A23 2.04973 0.00002 0.00000 0.00020 0.00020 2.04993 A24 2.04970 0.00003 0.00000 0.00013 0.00013 2.04983 A25 1.80426 -0.00001 0.00000 0.00016 0.00016 1.80442 A26 1.59490 0.00002 0.00000 -0.00003 -0.00003 1.59487 A27 1.76348 0.00000 0.00000 0.00039 0.00039 1.76387 A28 2.07443 -0.00001 0.00000 -0.00001 -0.00001 2.07442 A29 2.08836 0.00000 0.00000 -0.00019 -0.00019 2.08817 A30 2.00183 0.00000 0.00000 -0.00007 -0.00007 2.00176 D1 1.12906 0.00002 0.00000 0.00133 0.00133 1.13039 D2 -1.64043 0.00002 0.00000 0.00269 0.00269 -1.63773 D3 3.07071 0.00003 0.00000 0.00145 0.00145 3.07216 D4 0.30123 0.00003 0.00000 0.00282 0.00282 0.30404 D5 -0.60110 0.00000 0.00000 0.00083 0.00083 -0.60027 D6 2.91260 0.00000 0.00000 0.00220 0.00220 2.91480 D7 0.00263 -0.00001 0.00000 -0.00220 -0.00220 0.00043 D8 -2.09401 -0.00001 0.00000 -0.00221 -0.00221 -2.09623 D9 2.17331 -0.00001 0.00000 -0.00219 -0.00219 2.17113 D10 -2.16775 -0.00001 0.00000 -0.00250 -0.00250 -2.17025 D11 2.01879 -0.00001 0.00000 -0.00251 -0.00251 2.01628 D12 0.00293 -0.00001 0.00000 -0.00248 -0.00248 0.00045 D13 2.09961 -0.00001 0.00000 -0.00253 -0.00253 2.09708 D14 0.00296 -0.00001 0.00000 -0.00254 -0.00254 0.00042 D15 -2.01290 -0.00001 0.00000 -0.00251 -0.00251 -2.01541 D16 -1.13155 -0.00002 0.00000 0.00069 0.00069 -1.13087 D17 -3.07268 -0.00001 0.00000 0.00045 0.00045 -3.07223 D18 0.59914 -0.00001 0.00000 0.00108 0.00108 0.60023 D19 1.63793 -0.00002 0.00000 -0.00068 -0.00068 1.63725 D20 -0.30320 -0.00001 0.00000 -0.00091 -0.00091 -0.30411 D21 -2.91456 -0.00001 0.00000 -0.00028 -0.00028 -2.91484 D22 0.00270 -0.00001 0.00000 -0.00202 -0.00202 0.00068 D23 2.09966 -0.00001 0.00000 -0.00233 -0.00233 2.09733 D24 -2.16775 -0.00001 0.00000 -0.00231 -0.00231 -2.17007 D25 2.17331 0.00000 0.00000 -0.00210 -0.00210 2.17121 D26 -2.01291 -0.00001 0.00000 -0.00241 -0.00241 -2.01533 D27 0.00285 -0.00001 0.00000 -0.00240 -0.00240 0.00046 D28 -2.09398 -0.00001 0.00000 -0.00208 -0.00208 -2.09606 D29 0.00298 -0.00001 0.00000 -0.00239 -0.00239 0.00059 D30 2.01875 -0.00001 0.00000 -0.00237 -0.00237 2.01638 D31 1.12872 0.00004 0.00000 0.00099 0.00099 1.12971 D32 -1.63991 0.00001 0.00000 0.00134 0.00134 -1.63857 D33 -0.60151 0.00002 0.00000 0.00064 0.00064 -0.60087 D34 2.91305 0.00000 0.00000 0.00099 0.00099 2.91403 D35 3.07049 0.00003 0.00000 0.00105 0.00105 3.07154 D36 0.30187 0.00001 0.00000 0.00139 0.00139 0.30326 D37 -1.13126 -0.00003 0.00000 0.00106 0.00106 -1.13021 D38 0.59954 -0.00001 0.00000 0.00111 0.00111 0.60065 D39 -3.07235 -0.00003 0.00000 0.00055 0.00055 -3.07180 D40 1.63737 -0.00001 0.00000 0.00073 0.00073 1.63809 D41 -2.91502 0.00001 0.00000 0.00078 0.00078 -2.91423 D42 -0.30372 -0.00001 0.00000 0.00022 0.00022 -0.30350 Item Value Threshold Converged? Maximum Force 0.000108 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.005068 0.001800 NO RMS Displacement 0.001485 0.001200 NO Predicted change in Energy=-5.219317D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.649671 -1.870284 0.673986 2 6 0 -1.576629 -1.876977 -0.196008 3 6 0 -0.322902 -1.448399 0.194706 4 6 0 -0.616120 0.632320 0.602564 5 6 0 -1.957507 0.825000 0.334569 6 6 0 -2.942636 0.210202 1.082848 7 1 0 -3.623632 -2.149801 0.318200 8 1 0 -1.792865 -1.882228 -1.250412 9 1 0 -2.222723 1.163990 -0.651998 10 1 0 -2.775036 0.054148 2.132389 11 1 0 -3.973226 0.331430 0.806262 12 1 0 -2.475448 -2.076586 1.713723 13 1 0 0.472645 -1.407126 -0.525528 14 1 0 -0.004850 -1.628590 1.204838 15 1 0 -0.304554 0.502568 1.622406 16 1 0 0.122603 1.074395 -0.039447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381432 0.000000 3 C 2.412789 1.381364 0.000000 4 C 3.225439 2.803010 2.140495 0.000000 5 C 2.803364 2.779794 2.803541 1.381400 0.000000 6 C 2.140425 2.803170 3.225332 2.412786 1.381440 7 H 1.073925 2.128160 3.376690 4.106847 3.409646 8 H 2.106554 1.076361 2.106505 3.337844 3.141394 9 H 3.338762 3.142108 3.339282 2.106602 1.076368 10 H 2.417870 3.253745 3.467741 2.708425 2.120076 11 H 2.572322 3.409587 4.106904 3.376712 2.128198 12 H 1.074228 2.120092 2.708410 3.468421 3.254155 13 H 3.376715 2.128113 1.073934 2.572419 3.409955 14 H 2.708375 2.120037 1.074241 2.418285 3.254281 15 H 3.468357 3.253773 2.417631 1.074238 2.120081 16 H 4.106778 3.409178 2.572507 1.073927 2.128132 6 7 8 9 10 6 C 0.000000 7 H 2.572559 0.000000 8 H 3.338314 2.425665 0.000000 9 H 2.106579 3.726264 3.134058 0.000000 10 H 1.074235 2.978052 4.019647 3.047886 0.000000 11 H 1.073923 2.552828 3.726146 2.425683 1.808635 12 H 2.417782 1.808638 3.047916 4.020179 2.192045 13 H 4.106917 4.247697 2.425637 3.727149 4.443791 14 H 3.467943 3.762097 3.047882 4.020610 3.371333 15 H 2.708520 4.444356 4.019379 3.047912 2.562117 16 H 3.376695 4.955566 3.725194 2.425655 3.762192 11 12 13 14 15 11 H 0.000000 12 H 2.977476 0.000000 13 H 4.956007 3.762137 0.000000 14 H 4.443934 2.561936 1.808651 0.000000 15 H 3.762251 3.372411 2.977346 2.192263 0.000000 16 H 4.247709 4.444340 2.552793 2.978359 1.808648 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 1.070085 1.206622 -0.178040 2 6 0 1.389727 0.000116 0.414011 3 6 0 1.070533 -1.206167 -0.178581 4 6 0 -1.069962 -1.206603 -0.178126 5 6 0 -1.390068 -0.000156 0.413722 6 6 0 -1.070340 1.206183 -0.178643 7 1 0 1.276094 2.123983 0.340925 8 1 0 1.566346 -0.000094 1.475783 9 1 0 -1.567712 0.000087 1.475330 10 1 0 -1.095911 1.280562 -1.249995 11 1 0 -1.276733 2.123737 0.339823 12 1 0 1.096134 1.281463 -1.249341 13 1 0 1.276924 -2.123714 0.339920 14 1 0 1.096573 -1.280472 -1.249933 15 1 0 -1.095690 -1.281554 -1.249438 16 1 0 -1.275869 -2.123972 0.340869 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349328 3.7578485 2.3798113 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8232168128 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aac211\3rdyearlab\physical\chair and boat\boat HF QST3 2_alix.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000052 -0.000701 Ang= -0.08 deg. Keep R1 ints in memory in canonical form, NReq=4724547. 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(RHF) = -231.602802399 A.U. after 8 cycles NFock= 8 Conv=0.66D-08 -V/T= 2.0017 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 0.000003004 0.000065153 0.000009861 2 6 -0.000036852 0.000005494 -0.000004331 3 6 0.000012604 0.000038121 -0.000013322 4 6 0.000028659 -0.000028900 0.000018833 5 6 -0.000019345 -0.000029533 -0.000026040 6 6 0.000008309 -0.000047566 -0.000010607 7 1 -0.000006555 0.000007546 0.000003743 8 1 0.000003546 -0.000029356 -0.000008841 9 1 0.000004168 0.000000843 -0.000003697 10 1 -0.000006079 0.000008396 0.000007869 11 1 -0.000004797 0.000012542 0.000006653 12 1 0.000001630 -0.000033519 0.000002283 13 1 0.000000865 0.000007154 0.000006418 14 1 0.000004069 -0.000000887 -0.000000552 15 1 0.000001845 0.000016538 0.000002731 16 1 0.000004927 0.000007973 0.000008999 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065153 RMS 0.000018883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000035853 RMS 0.000009702 Search for a saddle point. Step number 15 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07678 0.00313 0.01609 0.01873 0.01966 Eigenvalues --- 0.02780 0.04054 0.05076 0.05551 0.05812 Eigenvalues --- 0.06518 0.06786 0.07100 0.07195 0.07509 Eigenvalues --- 0.07782 0.08300 0.08398 0.08442 0.08807 Eigenvalues --- 0.10045 0.10872 0.12528 0.15007 0.15049 Eigenvalues --- 0.18270 0.18883 0.23283 0.37214 0.37225 Eigenvalues --- 0.37228 0.37229 0.37230 0.37230 0.37231 Eigenvalues --- 0.37233 0.37283 0.37397 0.47599 0.47914 Eigenvalues --- 0.51107 0.546141000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 D4 D3 R5 1 0.56313 -0.52729 0.20368 0.19461 -0.15399 D35 R10 D17 R1 A17 1 -0.14191 -0.14189 0.13718 0.12906 -0.12546 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05295 0.12906 -0.00001 -0.07678 2 R2 -0.58311 -0.52729 0.00000 0.00313 3 R3 0.00409 -0.00059 0.00000 0.01609 4 R4 0.00299 -0.00253 -0.00003 0.01873 5 R5 -0.05294 -0.15399 0.00000 0.01966 6 R6 0.00000 -0.00176 0.00000 0.02780 7 R7 0.58313 0.56313 0.00001 0.04054 8 R8 -0.00409 -0.00151 0.00000 0.05076 9 R9 -0.00299 0.00024 0.00000 0.05551 10 R10 -0.05296 -0.14189 -0.00001 0.05812 11 R11 -0.00299 -0.00169 0.00000 0.06518 12 R12 -0.00409 -0.00086 0.00001 0.06786 13 R13 0.05295 0.11896 -0.00001 0.07100 14 R14 0.00000 -0.00062 -0.00002 0.07195 15 R15 0.00299 0.00048 -0.00002 0.07509 16 R16 0.00409 -0.00025 -0.00002 0.07782 17 A1 0.10996 0.11461 -0.00001 0.08300 18 A2 -0.04450 -0.03862 -0.00001 0.08398 19 A3 -0.01424 -0.04669 0.00002 0.08442 20 A4 0.04292 0.09048 -0.00002 0.08807 21 A5 -0.00026 0.00483 0.00000 0.10045 22 A6 -0.02086 -0.02450 0.00002 0.10872 23 A7 -0.00002 0.00111 -0.00001 0.12528 24 A8 -0.00677 -0.00965 0.00001 0.15007 25 A9 0.00680 0.00519 0.00000 0.15049 26 A10 -0.10998 -0.09947 -0.00005 0.18270 27 A11 0.04449 0.04078 -0.00002 0.18883 28 A12 0.01425 0.04733 0.00000 0.23283 29 A13 -0.04293 -0.02205 0.00001 0.37214 30 A14 0.00029 -0.07788 0.00000 0.37225 31 A15 0.02087 0.01387 0.00000 0.37228 32 A16 -0.10999 -0.06452 0.00000 0.37229 33 A17 0.00029 -0.12546 0.00000 0.37230 34 A18 -0.04292 -0.02447 0.00000 0.37230 35 A19 0.01422 0.03119 0.00000 0.37231 36 A20 0.04453 0.04275 0.00001 0.37233 37 A21 0.02085 0.03413 0.00001 0.37283 38 A22 0.00002 -0.00908 0.00001 0.37397 39 A23 0.00677 0.01031 0.00002 0.47599 40 A24 -0.00679 -0.00920 0.00001 0.47914 41 A25 0.10998 0.10120 0.00001 0.51107 42 A26 -0.00029 0.05269 0.00003 0.54614 43 A27 0.04293 0.00524 0.000001000.00000 44 A28 -0.01423 -0.02498 0.000001000.00000 45 A29 -0.04453 -0.03511 0.000001000.00000 46 A30 -0.02086 -0.02203 0.000001000.00000 47 D1 0.05553 0.01976 0.000001000.00000 48 D2 0.05413 0.02883 0.000001000.00000 49 D3 0.16507 0.19461 0.000001000.00000 50 D4 0.16368 0.20368 0.000001000.00000 51 D5 -0.00506 -0.03896 0.000001000.00000 52 D6 -0.00646 -0.02989 0.000001000.00000 53 D7 0.00003 0.03062 0.000001000.00000 54 D8 -0.00332 0.02460 0.000001000.00000 55 D9 0.01299 0.03456 0.000001000.00000 56 D10 -0.01296 -0.01078 0.000001000.00000 57 D11 -0.01632 -0.01680 0.000001000.00000 58 D12 0.00000 -0.00684 0.000001000.00000 59 D13 0.00335 0.00240 0.000001000.00000 60 D14 0.00000 -0.00362 0.000001000.00000 61 D15 0.01632 0.00634 0.000001000.00000 62 D16 0.05548 0.05924 0.000001000.00000 63 D17 0.16505 0.13718 0.000001000.00000 64 D18 -0.00509 -0.07706 0.000001000.00000 65 D19 0.05411 0.04715 0.000001000.00000 66 D20 0.16368 0.12509 0.000001000.00000 67 D21 -0.00646 -0.08915 0.000001000.00000 68 D22 -0.00003 0.02639 0.000001000.00000 69 D23 -0.00335 0.01190 0.000001000.00000 70 D24 0.01297 0.01538 0.000001000.00000 71 D25 -0.01298 0.02235 0.000001000.00000 72 D26 -0.01631 0.00786 0.000001000.00000 73 D27 0.00002 0.01133 0.000001000.00000 74 D28 0.00333 0.01614 0.000001000.00000 75 D29 0.00000 0.00166 0.000001000.00000 76 D30 0.01633 0.00513 0.000001000.00000 77 D31 -0.05548 -0.08645 0.000001000.00000 78 D32 -0.05410 -0.06068 0.000001000.00000 79 D33 0.00510 0.09086 0.000001000.00000 80 D34 0.00647 0.11664 0.000001000.00000 81 D35 -0.16504 -0.14191 0.000001000.00000 82 D36 -0.16367 -0.11614 0.000001000.00000 83 D37 -0.05549 -0.02620 0.000001000.00000 84 D38 0.00508 0.08856 0.000001000.00000 85 D39 -0.16506 -0.08715 0.000001000.00000 86 D40 -0.05411 -0.04800 0.000001000.00000 87 D41 0.00647 0.06675 0.000001000.00000 88 D42 -0.16368 -0.10895 0.000001000.00000 RFO step: Lambda0=4.232102446D-10 Lambda=-1.04023061D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00022769 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61053 0.00000 0.00000 0.00006 0.00006 2.61058 R2 4.04482 -0.00004 0.00000 -0.00078 -0.00078 4.04403 R3 2.02942 0.00000 0.00000 0.00001 0.00001 2.02944 R4 2.03000 0.00001 0.00000 0.00003 0.00003 2.03003 R5 2.61040 0.00003 0.00000 0.00008 0.00008 2.61048 R6 2.03403 0.00001 0.00000 0.00001 0.00001 2.03404 R7 4.04495 -0.00002 0.00000 -0.00054 -0.00054 4.04441 R8 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R9 2.03002 0.00000 0.00000 0.00001 0.00001 2.03003 R10 2.61047 0.00002 0.00000 0.00002 0.00002 2.61049 R11 2.03002 0.00000 0.00000 0.00001 0.00001 2.03003 R12 2.02943 0.00000 0.00000 0.00001 0.00001 2.02943 R13 2.61054 0.00001 0.00000 0.00007 0.00007 2.61061 R14 2.03404 0.00000 0.00000 0.00000 0.00000 2.03405 R15 2.03001 0.00001 0.00000 0.00001 0.00001 2.03002 R16 2.02942 0.00000 0.00000 0.00002 0.00002 2.02944 A1 1.80424 0.00000 0.00000 0.00013 0.00013 1.80436 A2 2.08812 0.00000 0.00000 -0.00002 -0.00002 2.08810 A3 2.07447 0.00000 0.00000 -0.00011 -0.00011 2.07437 A4 1.76414 0.00000 0.00000 0.00002 0.00002 1.76415 A5 1.59478 0.00002 0.00000 0.00029 0.00029 1.59507 A6 2.00178 0.00000 0.00000 -0.00009 -0.00009 2.00168 A7 2.12393 -0.00001 0.00000 -0.00007 -0.00007 2.12386 A8 2.04981 0.00001 0.00000 0.00003 0.00003 2.04984 A9 2.04983 0.00000 0.00000 0.00001 0.00001 2.04984 A10 1.80406 0.00001 0.00000 0.00015 0.00015 1.80422 A11 2.08813 0.00001 0.00000 -0.00001 -0.00001 2.08812 A12 2.07446 0.00000 0.00000 -0.00005 -0.00005 2.07441 A13 1.76390 -0.00001 0.00000 0.00013 0.00013 1.76403 A14 1.59524 0.00000 0.00000 -0.00001 -0.00001 1.59522 A15 2.00176 0.00000 0.00000 -0.00009 -0.00009 2.00168 A16 1.80456 -0.00002 0.00000 -0.00002 -0.00002 1.80454 A17 1.59455 0.00002 0.00000 0.00023 0.00023 1.59478 A18 1.76400 0.00001 0.00000 0.00006 0.00006 1.76407 A19 2.07449 0.00000 0.00000 -0.00005 -0.00005 2.07443 A20 2.08812 0.00000 0.00000 0.00001 0.00001 2.08813 A21 2.00177 -0.00001 0.00000 -0.00010 -0.00010 2.00168 A22 2.12387 0.00000 0.00000 -0.00006 -0.00006 2.12380 A23 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 A24 2.04983 0.00000 0.00000 0.00002 0.00002 2.04985 A25 1.80442 0.00000 0.00000 0.00011 0.00011 1.80453 A26 1.59487 0.00001 0.00000 0.00018 0.00018 1.59505 A27 1.76387 0.00000 0.00000 0.00016 0.00016 1.76402 A28 2.07442 -0.00001 0.00000 -0.00003 -0.00003 2.07439 A29 2.08817 0.00000 0.00000 -0.00009 -0.00009 2.08808 A30 2.00176 0.00000 0.00000 -0.00010 -0.00010 2.00166 D1 1.13039 0.00000 0.00000 -0.00009 -0.00009 1.13029 D2 -1.63773 0.00000 0.00000 0.00000 0.00000 -1.63773 D3 3.07216 -0.00001 0.00000 0.00000 0.00000 3.07217 D4 0.30404 -0.00001 0.00000 0.00010 0.00010 0.30414 D5 -0.60027 -0.00002 0.00000 -0.00048 -0.00048 -0.60074 D6 2.91480 -0.00002 0.00000 -0.00038 -0.00038 2.91442 D7 0.00043 -0.00001 0.00000 -0.00030 -0.00030 0.00012 D8 -2.09623 -0.00001 0.00000 -0.00034 -0.00034 -2.09657 D9 2.17113 0.00000 0.00000 -0.00030 -0.00030 2.17083 D10 -2.17025 0.00000 0.00000 -0.00034 -0.00034 -2.17059 D11 2.01628 0.00000 0.00000 -0.00038 -0.00038 2.01590 D12 0.00045 0.00000 0.00000 -0.00033 -0.00033 0.00011 D13 2.09708 0.00000 0.00000 -0.00031 -0.00031 2.09677 D14 0.00042 0.00000 0.00000 -0.00035 -0.00035 0.00007 D15 -2.01541 0.00000 0.00000 -0.00030 -0.00030 -2.01571 D16 -1.13087 0.00000 0.00000 0.00043 0.00043 -1.13044 D17 -3.07223 0.00000 0.00000 0.00016 0.00016 -3.07207 D18 0.60023 0.00000 0.00000 0.00049 0.00049 0.60071 D19 1.63725 0.00001 0.00000 0.00033 0.00033 1.63758 D20 -0.30411 0.00001 0.00000 0.00006 0.00006 -0.30405 D21 -2.91484 0.00001 0.00000 0.00040 0.00040 -2.91445 D22 0.00068 -0.00001 0.00000 -0.00039 -0.00039 0.00029 D23 2.09733 0.00000 0.00000 -0.00039 -0.00039 2.09695 D24 -2.17007 0.00000 0.00000 -0.00043 -0.00043 -2.17050 D25 2.17121 0.00000 0.00000 -0.00028 -0.00028 2.17092 D26 -2.01533 0.00000 0.00000 -0.00028 -0.00028 -2.01561 D27 0.00046 0.00000 0.00000 -0.00032 -0.00032 0.00014 D28 -2.09606 0.00000 0.00000 -0.00036 -0.00036 -2.09642 D29 0.00059 0.00000 0.00000 -0.00036 -0.00036 0.00024 D30 2.01638 0.00000 0.00000 -0.00040 -0.00040 2.01598 D31 1.12971 0.00002 0.00000 0.00009 0.00009 1.12980 D32 -1.63857 0.00000 0.00000 0.00022 0.00022 -1.63835 D33 -0.60087 0.00000 0.00000 -0.00015 -0.00015 -0.60102 D34 2.91403 -0.00001 0.00000 -0.00002 -0.00002 2.91401 D35 3.07154 0.00001 0.00000 0.00017 0.00017 3.07171 D36 0.30326 0.00000 0.00000 0.00029 0.00029 0.30356 D37 -1.13021 -0.00002 0.00000 0.00019 0.00019 -1.13001 D38 0.60065 0.00000 0.00000 0.00046 0.00046 0.60112 D39 -3.07180 -0.00002 0.00000 -0.00003 -0.00003 -3.07183 D40 1.63809 -0.00001 0.00000 0.00007 0.00007 1.63816 D41 -2.91423 0.00001 0.00000 0.00034 0.00034 -2.91390 D42 -0.30350 -0.00001 0.00000 -0.00016 -0.00016 -0.30366 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000751 0.001800 YES RMS Displacement 0.000228 0.001200 YES Predicted change in Energy=-5.179662D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 1.3335 1.5042 -DE/DX = 0.0 ! ! R2 R(1,6) 2.1404 3.3701 1.5482 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0739 1.0868 1.0997 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0742 1.0885 1.098 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3814 1.5042 1.3335 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0764 1.0919 1.0919 -DE/DX = 0.0 ! ! R7 R(3,4) 2.1405 1.5482 3.3701 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0739 1.0997 1.0868 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0742 1.098 1.0885 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3814 1.5042 1.3335 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0742 1.098 1.0885 -DE/DX = 0.0 ! ! R12 R(4,16) 1.0739 1.0997 1.0868 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3814 1.3335 1.5042 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0764 1.0919 1.0919 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0742 1.0885 1.098 -DE/DX = 0.0 ! ! R16 R(6,11) 1.0739 1.0868 1.0997 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.3751 60.8391 100.0 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.6404 121.86 112.8958 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.8584 121.6669 113.058 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.0777 98.0253 111.4203 -DE/DX = 0.0 ! ! A5 A(6,1,12) 91.3742 112.1781 112.9152 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.6933 116.4725 106.6559 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.6922 125.3137 125.3137 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.4456 118.9773 115.7047 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.4467 115.7047 118.9773 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.3653 100.0 60.8391 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.641 112.8958 121.86 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.8579 113.058 121.6669 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.064 111.4203 98.0253 -DE/DX = 0.0 ! ! A14 A(4,3,14) 91.4004 112.9152 112.1781 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.6927 106.6559 116.4725 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.3936 100.0 60.8391 -DE/DX = 0.0 ! ! A17 A(3,4,15) 91.361 112.9152 112.1781 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.07 111.4203 98.0253 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8592 113.058 121.6669 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.6402 112.8958 121.86 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.6932 106.6559 116.4725 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.6886 125.3137 125.3137 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.4521 115.7047 118.9773 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.4467 118.9773 115.7047 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.3856 60.8391 100.0 -DE/DX = 0.0 ! ! A26 A(1,6,10) 91.3793 112.1781 112.9152 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.0622 98.0253 111.4203 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.8557 121.6669 113.058 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.6434 121.86 112.8958 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.6926 116.4725 106.6559 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.7665 98.7188 118.7795 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -93.8351 -80.4995 -60.4616 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.022 179.5965 -122.7293 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 17.4204 0.3782 58.0297 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.3928 -0.7041 -1.5361 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 167.0056 -179.9225 179.2229 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0245 0.0 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -120.105 -114.9449 -120.4189 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.3964 122.1248 119.5738 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.3463 -122.1248 -119.5738 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.5242 122.9304 120.0072 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 0.0256 0.0 0.0 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 120.1537 114.9449 120.4189 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 0.0242 0.0 0.0 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.4744 -122.9304 -120.0072 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.7939 -118.7795 -98.7188 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -176.0258 122.7293 -179.5965 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.3904 1.5361 0.7041 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 93.8075 60.4616 80.4995 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -17.4244 -58.0297 -0.3782 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -167.0082 -179.2229 179.9225 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0392 0.0 0.0 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 120.1684 120.4189 114.9449 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.3356 -119.5738 -122.1248 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.401 119.5738 122.1248 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.4698 -120.0072 -122.9304 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 0.0262 0.0 0.0 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -120.0953 -120.4189 -114.9449 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 0.0339 0.0 0.0 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.5299 120.0072 122.9304 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.7276 118.7795 98.7188 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -93.8833 -60.4616 -80.4995 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.4273 -1.5361 -0.7041 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 166.9618 179.2229 -179.9225 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 175.9864 -122.7293 179.5965 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 17.3756 58.0297 0.3782 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.756 -98.7188 -118.7795 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.4148 0.7041 1.5361 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -176.0011 -179.5965 122.7293 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 93.8559 80.4995 60.4616 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -166.9733 179.9225 -179.2229 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -17.3892 -0.3782 -58.0297 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.649671 -1.870284 0.673986 2 6 0 -1.576629 -1.876977 -0.196008 3 6 0 -0.322902 -1.448399 0.194706 4 6 0 -0.616120 0.632320 0.602564 5 6 0 -1.957507 0.825000 0.334569 6 6 0 -2.942636 0.210202 1.082848 7 1 0 -3.623632 -2.149801 0.318200 8 1 0 -1.792865 -1.882228 -1.250412 9 1 0 -2.222723 1.163990 -0.651998 10 1 0 -2.775036 0.054148 2.132389 11 1 0 -3.973226 0.331430 0.806262 12 1 0 -2.475448 -2.076586 1.713723 13 1 0 0.472645 -1.407126 -0.525528 14 1 0 -0.004850 -1.628590 1.204838 15 1 0 -0.304554 0.502568 1.622406 16 1 0 0.122603 1.074395 -0.039447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381432 0.000000 3 C 2.412789 1.381364 0.000000 4 C 3.225439 2.803010 2.140495 0.000000 5 C 2.803364 2.779794 2.803541 1.381400 0.000000 6 C 2.140425 2.803170 3.225332 2.412786 1.381440 7 H 1.073925 2.128160 3.376690 4.106847 3.409646 8 H 2.106554 1.076361 2.106505 3.337844 3.141394 9 H 3.338762 3.142108 3.339282 2.106602 1.076368 10 H 2.417870 3.253745 3.467741 2.708425 2.120076 11 H 2.572322 3.409587 4.106904 3.376712 2.128198 12 H 1.074228 2.120092 2.708410 3.468421 3.254155 13 H 3.376715 2.128113 1.073934 2.572419 3.409955 14 H 2.708375 2.120037 1.074241 2.418285 3.254281 15 H 3.468357 3.253773 2.417631 1.074238 2.120081 16 H 4.106778 3.409178 2.572507 1.073927 2.128132 6 7 8 9 10 6 C 0.000000 7 H 2.572559 0.000000 8 H 3.338314 2.425665 0.000000 9 H 2.106579 3.726264 3.134058 0.000000 10 H 1.074235 2.978052 4.019647 3.047886 0.000000 11 H 1.073923 2.552828 3.726146 2.425683 1.808635 12 H 2.417782 1.808638 3.047916 4.020179 2.192045 13 H 4.106917 4.247697 2.425637 3.727149 4.443791 14 H 3.467943 3.762097 3.047882 4.020610 3.371333 15 H 2.708520 4.444356 4.019379 3.047912 2.562117 16 H 3.376695 4.955566 3.725194 2.425655 3.762192 11 12 13 14 15 11 H 0.000000 12 H 2.977476 0.000000 13 H 4.956007 3.762137 0.000000 14 H 4.443934 2.561936 1.808651 0.000000 15 H 3.762251 3.372411 2.977346 2.192263 0.000000 16 H 4.247709 4.444340 2.552793 2.978359 1.808648 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 1.070085 1.206622 -0.178040 2 6 0 1.389727 0.000116 0.414011 3 6 0 1.070533 -1.206167 -0.178581 4 6 0 -1.069962 -1.206603 -0.178126 5 6 0 -1.390068 -0.000156 0.413722 6 6 0 -1.070340 1.206183 -0.178643 7 1 0 1.276094 2.123983 0.340925 8 1 0 1.566346 -0.000094 1.475783 9 1 0 -1.567712 0.000087 1.475330 10 1 0 -1.095911 1.280562 -1.249995 11 1 0 -1.276733 2.123737 0.339823 12 1 0 1.096134 1.281463 -1.249341 13 1 0 1.276924 -2.123714 0.339920 14 1 0 1.096573 -1.280472 -1.249933 15 1 0 -1.095690 -1.281554 -1.249438 16 1 0 -1.275869 -2.123972 0.340869 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349328 3.7578485 2.3798113 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16953 -11.16897 -11.16863 -11.16835 -11.15179 Alpha occ. eigenvalues -- -11.15089 -1.09237 -1.03912 -0.94465 -0.87856 Alpha occ. eigenvalues -- -0.77583 -0.72507 -0.66472 -0.62742 -0.61205 Alpha occ. eigenvalues -- -0.56351 -0.54065 -0.52283 -0.50447 -0.48520 Alpha occ. eigenvalues -- -0.47662 -0.31338 -0.29222 Alpha virt. eigenvalues -- 0.14571 0.17054 0.26439 0.28740 0.30576 Alpha virt. eigenvalues -- 0.31834 0.34068 0.35700 0.37640 0.38685 Alpha virt. eigenvalues -- 0.38923 0.42535 0.43029 0.48108 0.53558 Alpha virt. eigenvalues -- 0.59314 0.63307 0.84103 0.87175 0.96813 Alpha virt. eigenvalues -- 0.96900 0.98633 1.00483 1.01014 1.07039 Alpha virt. eigenvalues -- 1.08302 1.09471 1.12978 1.16178 1.18646 Alpha virt. eigenvalues -- 1.25693 1.25788 1.31747 1.32586 1.32653 Alpha virt. eigenvalues -- 1.36838 1.37297 1.37368 1.40830 1.41336 Alpha virt. eigenvalues -- 1.43863 1.46693 1.47398 1.61225 1.78586 Alpha virt. eigenvalues -- 1.84858 1.86632 1.97385 2.11051 2.63462 Alpha virt. eigenvalues -- 2.69545 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.341999 0.439206 -0.105776 -0.020005 -0.032950 0.081236 2 C 0.439206 5.281844 0.439238 -0.032963 -0.085954 -0.032952 3 C -0.105776 0.439238 5.341975 0.081167 -0.032937 -0.020001 4 C -0.020005 -0.032963 0.081167 5.341916 0.439262 -0.105789 5 C -0.032950 -0.085954 -0.032937 0.439262 5.281925 0.439208 6 C 0.081236 -0.032952 -0.020001 -0.105789 0.439208 5.341904 7 H 0.392469 -0.044236 0.003246 0.000120 0.000416 -0.009475 8 H -0.043473 0.407750 -0.043476 0.000475 -0.000290 0.000474 9 H 0.000473 -0.000294 0.000473 -0.043464 0.407757 -0.043471 10 H -0.016274 -0.000076 0.000332 0.000912 -0.054308 0.395188 11 H -0.009485 0.000417 0.000120 0.003246 -0.044227 0.392458 12 H 0.395187 -0.054304 0.000909 0.000333 -0.000073 -0.016267 13 H 0.003246 -0.044240 0.392468 -0.009478 0.000416 0.000120 14 H 0.000907 -0.054313 0.395196 -0.016251 -0.000072 0.000332 15 H 0.000332 -0.000078 -0.016273 0.395191 -0.054302 0.000911 16 H 0.000120 0.000417 -0.009476 0.392466 -0.044238 0.003246 7 8 9 10 11 12 1 C 0.392469 -0.043473 0.000473 -0.016274 -0.009485 0.395187 2 C -0.044236 0.407750 -0.000294 -0.000076 0.000417 -0.054304 3 C 0.003246 -0.043476 0.000473 0.000332 0.000120 0.000909 4 C 0.000120 0.000475 -0.043464 0.000912 0.003246 0.000333 5 C 0.000416 -0.000290 0.407757 -0.054308 -0.044227 -0.000073 6 C -0.009475 0.000474 -0.043471 0.395188 0.392458 -0.016267 7 H 0.468321 -0.002369 -0.000007 0.000226 -0.000080 -0.023479 8 H -0.002369 0.469746 0.000042 -0.000006 -0.000007 0.002374 9 H -0.000007 0.000042 0.469746 0.002374 -0.002369 -0.000006 10 H 0.000226 -0.000006 0.002374 0.477430 -0.023479 -0.001572 11 H -0.000080 -0.000007 -0.002369 -0.023479 0.468322 0.000226 12 H -0.023479 0.002374 -0.000006 -0.001572 0.000226 0.477419 13 H -0.000059 -0.002370 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002374 -0.000006 -0.000069 -0.000004 0.001745 15 H -0.000004 -0.000006 0.002373 0.001744 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002370 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003246 0.000907 0.000332 0.000120 2 C -0.044240 -0.054313 -0.000078 0.000417 3 C 0.392468 0.395196 -0.016273 -0.009476 4 C -0.009478 -0.016251 0.395191 0.392466 5 C 0.000416 -0.000072 -0.054302 -0.044238 6 C 0.000120 0.000332 0.000911 0.003246 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002370 0.002374 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002373 -0.002370 10 H -0.000004 -0.000069 0.001744 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001745 -0.000069 -0.000004 13 H 0.468317 -0.023480 0.000225 -0.000080 14 H -0.023480 0.477424 -0.001571 0.000226 15 H 0.000225 -0.001571 0.477407 -0.023479 16 H -0.000080 0.000226 -0.023479 0.468334 Mulliken charges: 1 1 C -0.427211 2 C -0.219462 3 C -0.427185 4 C -0.427137 5 C -0.219632 6 C -0.427121 7 H 0.214941 8 H 0.208769 9 H 0.208756 10 H 0.217612 11 H 0.214952 12 H 0.217611 13 H 0.214956 14 H 0.217591 15 H 0.217628 16 H 0.214933 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005341 2 C -0.010693 3 C 0.005362 4 C 0.005424 5 C -0.010876 6 C 0.005442 Electronic spatial extent (au): = 587.8570 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0006 Y= 0.0000 Z= -0.1583 Tot= 0.1583 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8232 YY= -35.7146 ZZ= -36.1427 XY= -0.0027 XZ= -0.0021 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9297 YY= 3.1789 ZZ= 2.7508 XY= -0.0027 XZ= -0.0021 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0008 YYY= 0.0001 ZZZ= -1.4127 XYY= 0.0023 XXY= 0.0003 XXZ= 2.2502 XZZ= 0.0003 YZZ= -0.0003 YYZ= 1.4217 XYZ= 0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.2816 YYYY= -307.7730 ZZZZ= -89.1369 XXXY= -0.0167 XXXZ= -0.0166 YYYX= -0.0108 YYYZ= 0.0001 ZZZX= -0.0038 ZZZY= 0.0004 XXYY= -116.4864 XXZZ= -76.0153 YYZZ= -68.2294 XXYZ= 0.0011 YYXZ= -0.0012 ZZXY= 0.0012 N-N= 2.288232168128D+02 E-N=-9.959919373475D+02 KE= 2.312135665864D+02 1|1| IMPERIAL COLLEGE-CHWS-263|FTS|RHF|3-21G|C6H10|AAC211|22-Oct-2013| 0||# opt=qst3 freq hf/3-21g geom=connectivity||Title Card Required||0, 1|C,-2.6496710407,-1.8702836243,0.6739862771|C,-1.5766294209,-1.876976 6206,-0.1960080668|C,-0.3229020637,-1.4483994506,0.1947056043|C,-0.616 1200448,0.6323201655,0.6025638431|C,-1.9575073494,0.8249998925,0.33456 93081|C,-2.9426364291,0.2102023374,1.0828479853|H,-3.623632465,-2.1498 012509,0.3182002682|H,-1.7928652116,-1.8822278123,-1.2504121476|H,-2.2 227234171,1.163990087,-0.6519975904|H,-2.7750355064,0.0541484581,2.132 389477|H,-3.9732258589,0.3314301924,0.8062619726|H,-2.4754479815,-2.07 6585806,1.7137228817|H,0.4726445687,-1.4071261873,-0.5255284472|H,-0.0 048503774,-1.6285901628,1.2048383462|H,-0.3045535909,0.5025675283,1.62 24063951|H,0.1226027885,1.0743951334,-0.0394473869||Version=EM64W-G09R evD.01|State=1-A|HF=-231.6028024|RMSD=6.568e-009|RMSF=1.888e-005|Dipol e=0.0141277,-0.0099768,0.0598116|Quadrupole=2.2203932,-4.0427816,1.822 3884,0.9118047,0.1076126,-1.2089879|PG=C01 [X(C6H10)]||@ ON THE CHOICE OF THE CORRECT LANGUAGE - I SPEAK SPANISH TO GOD, ITALIAN TO WOMEN, FRENCH TO MEN, AND GERMAN TO MY HORSE. -- CHARLES V Job cpu time: 0 days 0 hours 0 minutes 48.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 22 12:25:38 2013. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,18=20,30=1/3; 99//99; Structure from the checkpoint file: "\\ic.ac.uk\homes\aac211\3rdyearlab\physical\chair and boat\boat HF QST3 2_alix.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.6496710407,-1.8702836243,0.6739862771 C,0,-1.5766294209,-1.8769766206,-0.1960080668 C,0,-0.3229020637,-1.4483994506,0.1947056043 C,0,-0.6161200448,0.6323201655,0.6025638431 C,0,-1.9575073494,0.8249998925,0.3345693081 C,0,-2.9426364291,0.2102023374,1.0828479853 H,0,-3.623632465,-2.1498012509,0.3182002682 H,0,-1.7928652116,-1.8822278123,-1.2504121476 H,0,-2.2227234171,1.163990087,-0.6519975904 H,0,-2.7750355064,0.0541484581,2.132389477 H,0,-3.9732258589,0.3314301924,0.8062619726 H,0,-2.4754479815,-2.076585806,1.7137228817 H,0,0.4726445687,-1.4071261873,-0.5255284472 H,0,-0.0048503774,-1.6285901628,1.2048383462 H,0,-0.3045535909,0.5025675283,1.6224063951 H,0,0.1226027885,1.0743951334,-0.0394473869 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.1404 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0739 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0742 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3814 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0764 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.1405 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.0739 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0742 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3814 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0742 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.0739 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3814 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0764 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0742 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.0739 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.3751 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.6404 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.8584 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.0777 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 91.3742 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.6933 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.6922 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.4456 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.4467 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.3653 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.641 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.8579 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.064 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 91.4004 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.6927 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.3936 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 91.361 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 101.07 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.8592 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.6402 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.6932 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 121.6886 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.4521 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.4467 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.3856 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 91.3793 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 101.0622 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.8557 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.6434 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.6926 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.7665 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -93.8351 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 176.022 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 17.4204 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -34.3928 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 167.0056 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0245 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -120.105 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 124.3964 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -124.3463 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) 115.5242 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) 0.0256 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) 120.1537 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) 0.0242 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) -115.4744 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -64.7939 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) -176.0258 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) 34.3904 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) 93.8075 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) -17.4244 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) -167.0082 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) 0.0392 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) 120.1684 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) -124.3356 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) 124.401 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) -115.4698 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,16) 0.0262 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) -120.0953 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,15) 0.0339 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) 115.5299 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 64.7276 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -93.8833 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) -34.4273 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) 166.9618 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) 175.9864 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) 17.3756 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -64.756 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) 34.4148 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) -176.0011 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) 93.8559 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) -166.9733 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,11) -17.3892 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 -2.649671 -1.870284 0.673986 2 6 0 -1.576629 -1.876977 -0.196008 3 6 0 -0.322902 -1.448399 0.194706 4 6 0 -0.616120 0.632320 0.602564 5 6 0 -1.957507 0.825000 0.334569 6 6 0 -2.942636 0.210202 1.082848 7 1 0 -3.623632 -2.149801 0.318200 8 1 0 -1.792865 -1.882228 -1.250412 9 1 0 -2.222723 1.163990 -0.651998 10 1 0 -2.775036 0.054148 2.132389 11 1 0 -3.973226 0.331430 0.806262 12 1 0 -2.475448 -2.076586 1.713723 13 1 0 0.472645 -1.407126 -0.525528 14 1 0 -0.004850 -1.628590 1.204838 15 1 0 -0.304554 0.502568 1.622406 16 1 0 0.122603 1.074395 -0.039447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381432 0.000000 3 C 2.412789 1.381364 0.000000 4 C 3.225439 2.803010 2.140495 0.000000 5 C 2.803364 2.779794 2.803541 1.381400 0.000000 6 C 2.140425 2.803170 3.225332 2.412786 1.381440 7 H 1.073925 2.128160 3.376690 4.106847 3.409646 8 H 2.106554 1.076361 2.106505 3.337844 3.141394 9 H 3.338762 3.142108 3.339282 2.106602 1.076368 10 H 2.417870 3.253745 3.467741 2.708425 2.120076 11 H 2.572322 3.409587 4.106904 3.376712 2.128198 12 H 1.074228 2.120092 2.708410 3.468421 3.254155 13 H 3.376715 2.128113 1.073934 2.572419 3.409955 14 H 2.708375 2.120037 1.074241 2.418285 3.254281 15 H 3.468357 3.253773 2.417631 1.074238 2.120081 16 H 4.106778 3.409178 2.572507 1.073927 2.128132 6 7 8 9 10 6 C 0.000000 7 H 2.572559 0.000000 8 H 3.338314 2.425665 0.000000 9 H 2.106579 3.726264 3.134058 0.000000 10 H 1.074235 2.978052 4.019647 3.047886 0.000000 11 H 1.073923 2.552828 3.726146 2.425683 1.808635 12 H 2.417782 1.808638 3.047916 4.020179 2.192045 13 H 4.106917 4.247697 2.425637 3.727149 4.443791 14 H 3.467943 3.762097 3.047882 4.020610 3.371333 15 H 2.708520 4.444356 4.019379 3.047912 2.562117 16 H 3.376695 4.955566 3.725194 2.425655 3.762192 11 12 13 14 15 11 H 0.000000 12 H 2.977476 0.000000 13 H 4.956007 3.762137 0.000000 14 H 4.443934 2.561936 1.808651 0.000000 15 H 3.762251 3.372411 2.977346 2.192263 0.000000 16 H 4.247709 4.444340 2.552793 2.978359 1.808648 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 1.070085 1.206622 -0.178040 2 6 0 1.389727 0.000116 0.414011 3 6 0 1.070533 -1.206167 -0.178581 4 6 0 -1.069962 -1.206603 -0.178126 5 6 0 -1.390068 -0.000156 0.413722 6 6 0 -1.070340 1.206183 -0.178643 7 1 0 1.276094 2.123983 0.340925 8 1 0 1.566346 -0.000094 1.475783 9 1 0 -1.567712 0.000087 1.475330 10 1 0 -1.095911 1.280562 -1.249995 11 1 0 -1.276733 2.123737 0.339823 12 1 0 1.096134 1.281463 -1.249341 13 1 0 1.276924 -2.123714 0.339920 14 1 0 1.096573 -1.280472 -1.249933 15 1 0 -1.095690 -1.281554 -1.249438 16 1 0 -1.275869 -2.123972 0.340869 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349328 3.7578485 2.3798113 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8232168128 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aac211\3rdyearlab\physical\chair and boat\boat HF QST3 2_alix.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=4724547. 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(RHF) = -231.602802399 A.U. after 1 cycles NFock= 1 Conv=0.28D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4700475. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.95D+01 4.04D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 3.21D+00 5.76D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-01 1.71D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 8.27D-03 6.14D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.63D-04 2.84D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.96D-05 1.00D-03. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 5.64D-07 1.79D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.55D-09 2.48D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 5.91D-11 2.62D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 1.51D-12 3.21D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 2.01D-14 4.85D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 31 with 3 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. 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. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.63D+00 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=4700843. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.62D-02 9.31D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.30D-03 1.52D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.72D-05 1.44D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.50D-07 9.92D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-09 6.59D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.53D-12 4.61D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.62D-14 2.66D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 296 with 51 vectors. Isotropic polarizability for W= 0.000000 62.78 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16953 -11.16897 -11.16863 -11.16835 -11.15179 Alpha occ. eigenvalues -- -11.15089 -1.09237 -1.03912 -0.94465 -0.87856 Alpha occ. eigenvalues -- -0.77583 -0.72507 -0.66472 -0.62742 -0.61205 Alpha occ. eigenvalues -- -0.56351 -0.54065 -0.52283 -0.50447 -0.48520 Alpha occ. eigenvalues -- -0.47662 -0.31338 -0.29222 Alpha virt. eigenvalues -- 0.14571 0.17054 0.26439 0.28740 0.30576 Alpha virt. eigenvalues -- 0.31834 0.34068 0.35700 0.37640 0.38685 Alpha virt. eigenvalues -- 0.38923 0.42535 0.43029 0.48108 0.53558 Alpha virt. eigenvalues -- 0.59314 0.63307 0.84103 0.87175 0.96813 Alpha virt. eigenvalues -- 0.96900 0.98633 1.00483 1.01014 1.07039 Alpha virt. eigenvalues -- 1.08302 1.09471 1.12978 1.16178 1.18646 Alpha virt. eigenvalues -- 1.25693 1.25788 1.31747 1.32586 1.32653 Alpha virt. eigenvalues -- 1.36838 1.37297 1.37368 1.40830 1.41336 Alpha virt. eigenvalues -- 1.43863 1.46693 1.47398 1.61225 1.78586 Alpha virt. eigenvalues -- 1.84858 1.86632 1.97385 2.11051 2.63462 Alpha virt. eigenvalues -- 2.69545 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.341999 0.439206 -0.105776 -0.020005 -0.032950 0.081236 2 C 0.439206 5.281844 0.439238 -0.032963 -0.085954 -0.032952 3 C -0.105776 0.439238 5.341975 0.081167 -0.032937 -0.020001 4 C -0.020005 -0.032963 0.081167 5.341916 0.439262 -0.105789 5 C -0.032950 -0.085954 -0.032937 0.439262 5.281925 0.439208 6 C 0.081236 -0.032952 -0.020001 -0.105789 0.439208 5.341904 7 H 0.392469 -0.044236 0.003246 0.000120 0.000416 -0.009475 8 H -0.043473 0.407750 -0.043476 0.000475 -0.000290 0.000474 9 H 0.000473 -0.000294 0.000473 -0.043464 0.407757 -0.043471 10 H -0.016274 -0.000076 0.000332 0.000912 -0.054308 0.395188 11 H -0.009485 0.000417 0.000120 0.003246 -0.044227 0.392458 12 H 0.395187 -0.054304 0.000909 0.000333 -0.000073 -0.016267 13 H 0.003246 -0.044240 0.392468 -0.009478 0.000416 0.000120 14 H 0.000907 -0.054313 0.395196 -0.016251 -0.000072 0.000332 15 H 0.000332 -0.000078 -0.016273 0.395191 -0.054302 0.000911 16 H 0.000120 0.000417 -0.009476 0.392466 -0.044238 0.003246 7 8 9 10 11 12 1 C 0.392469 -0.043473 0.000473 -0.016274 -0.009485 0.395187 2 C -0.044236 0.407750 -0.000294 -0.000076 0.000417 -0.054304 3 C 0.003246 -0.043476 0.000473 0.000332 0.000120 0.000909 4 C 0.000120 0.000475 -0.043464 0.000912 0.003246 0.000333 5 C 0.000416 -0.000290 0.407757 -0.054308 -0.044227 -0.000073 6 C -0.009475 0.000474 -0.043471 0.395188 0.392458 -0.016267 7 H 0.468321 -0.002369 -0.000007 0.000226 -0.000080 -0.023479 8 H -0.002369 0.469746 0.000042 -0.000006 -0.000007 0.002374 9 H -0.000007 0.000042 0.469746 0.002374 -0.002369 -0.000006 10 H 0.000226 -0.000006 0.002374 0.477430 -0.023479 -0.001572 11 H -0.000080 -0.000007 -0.002369 -0.023479 0.468322 0.000226 12 H -0.023479 0.002374 -0.000006 -0.001572 0.000226 0.477419 13 H -0.000059 -0.002370 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002374 -0.000006 -0.000069 -0.000004 0.001745 15 H -0.000004 -0.000006 0.002373 0.001744 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002370 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003246 0.000907 0.000332 0.000120 2 C -0.044240 -0.054313 -0.000078 0.000417 3 C 0.392468 0.395196 -0.016273 -0.009476 4 C -0.009478 -0.016251 0.395191 0.392466 5 C 0.000416 -0.000072 -0.054302 -0.044238 6 C 0.000120 0.000332 0.000911 0.003246 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002370 0.002374 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002373 -0.002370 10 H -0.000004 -0.000069 0.001744 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001745 -0.000069 -0.000004 13 H 0.468317 -0.023480 0.000225 -0.000080 14 H -0.023480 0.477424 -0.001571 0.000226 15 H 0.000225 -0.001571 0.477407 -0.023479 16 H -0.000080 0.000226 -0.023479 0.468334 Mulliken charges: 1 1 C -0.427211 2 C -0.219462 3 C -0.427185 4 C -0.427137 5 C -0.219632 6 C -0.427121 7 H 0.214941 8 H 0.208769 9 H 0.208756 10 H 0.217612 11 H 0.214952 12 H 0.217611 13 H 0.214956 14 H 0.217591 15 H 0.217628 16 H 0.214933 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005341 2 C -0.010693 3 C 0.005362 4 C 0.005424 5 C -0.010876 6 C 0.005442 APT charges: 1 1 C 0.064180 2 C -0.168676 3 C 0.064311 4 C 0.064346 5 C -0.168806 6 C 0.064503 7 H 0.004925 8 H 0.022871 9 H 0.022871 10 H 0.003660 11 H 0.004903 12 H 0.003695 13 H 0.004954 14 H 0.003665 15 H 0.003704 16 H 0.004895 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.072800 2 C -0.145805 3 C 0.072930 4 C 0.072945 5 C -0.145935 6 C 0.073066 Electronic spatial extent (au): = 587.8570 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0006 Y= 0.0000 Z= -0.1583 Tot= 0.1583 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8232 YY= -35.7146 ZZ= -36.1427 XY= -0.0027 XZ= -0.0021 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9297 YY= 3.1789 ZZ= 2.7508 XY= -0.0027 XZ= -0.0021 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0008 YYY= 0.0001 ZZZ= -1.4127 XYY= 0.0023 XXY= 0.0003 XXZ= 2.2502 XZZ= 0.0003 YZZ= -0.0003 YYZ= 1.4217 XYZ= 0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.2816 YYYY= -307.7730 ZZZZ= -89.1369 XXXY= -0.0167 XXXZ= -0.0166 YYYX= -0.0108 YYYZ= 0.0001 ZZZX= -0.0038 ZZZY= 0.0004 XXYY= -116.4864 XXZZ= -76.0153 YYZZ= -68.2294 XXYZ= 0.0011 YYXZ= -0.0012 ZZXY= 0.0012 N-N= 2.288232168128D+02 E-N=-9.959919368498D+02 KE= 2.312135664199D+02 Exact polarizability: 63.766 -0.002 74.245 -0.005 0.001 50.333 Approx polarizability: 59.567 -0.003 74.170 -0.005 0.002 47.593 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 --- -839.7050 -4.0403 -0.0011 -0.0007 -0.0005 1.4918 Low frequencies --- 3.1183 155.2438 381.7431 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 6.2381969 1.1560408 0.3272011 Diagonal vibrational hyperpolarizability: -0.0398080 0.0164648 0.5178259 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 -- -839.7050 155.2438 381.7431 Red. masses -- 8.4553 2.2252 5.3901 Frc consts -- 3.5126 0.0316 0.4628 IR Inten -- 1.6063 0.0000 0.0609 Raman Activ -- 27.0023 0.1950 42.3001 Depolar (P) -- 0.7500 0.7500 0.1872 Depolar (U) -- 0.8571 0.8571 0.3153 Atom AN X Y Z X Y Z X Y Z 1 6 0.40 -0.06 0.03 0.01 0.04 0.16 0.28 0.01 0.00 2 6 0.00 0.12 0.00 0.00 -0.04 0.00 0.19 0.00 0.00 3 6 -0.40 -0.06 -0.03 -0.01 0.04 -0.16 0.29 -0.01 0.00 4 6 0.40 -0.06 -0.03 -0.01 -0.04 0.16 -0.28 -0.01 0.00 5 6 0.00 0.12 0.00 0.00 0.04 0.00 -0.19 0.00 0.00 6 6 -0.40 -0.06 0.03 0.01 -0.04 -0.16 -0.29 0.01 0.00 7 1 0.02 0.01 0.03 -0.05 -0.04 0.33 0.28 0.02 -0.01 8 1 0.00 0.05 0.00 0.00 -0.19 0.00 0.36 0.00 -0.03 9 1 0.00 0.05 0.00 0.00 0.19 0.00 -0.36 0.00 -0.03 10 1 0.27 -0.06 0.03 0.12 -0.22 -0.17 -0.08 0.00 0.00 11 1 -0.02 0.01 0.03 -0.05 0.04 -0.33 -0.28 0.02 -0.01 12 1 -0.27 -0.06 0.03 0.12 0.22 0.17 0.08 0.00 0.00 13 1 -0.02 0.01 -0.03 0.05 -0.04 -0.33 0.28 -0.02 -0.01 14 1 0.27 -0.06 -0.03 -0.12 0.22 -0.17 0.08 0.00 0.00 15 1 -0.27 -0.06 -0.03 -0.12 -0.22 0.17 -0.08 0.00 0.00 16 1 0.02 0.01 -0.03 0.05 0.04 0.33 -0.28 -0.02 -0.01 4 5 6 A A A Frequencies -- 395.1021 441.7412 459.1896 Red. masses -- 4.5457 2.1411 2.1517 Frc consts -- 0.4181 0.2462 0.2673 IR Inten -- 0.0000 12.1646 0.0214 Raman Activ -- 21.1017 18.2201 1.7962 Depolar (P) -- 0.7500 0.7500 0.1140 Depolar (U) -- 0.8571 0.8571 0.2047 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 0.16 -0.04 -0.08 0.00 0.09 -0.07 0.04 0.05 2 6 0.00 0.14 0.00 0.16 0.00 -0.01 0.14 0.00 -0.11 3 6 -0.21 0.16 0.04 -0.08 0.00 0.09 -0.07 -0.04 0.05 4 6 -0.21 -0.16 -0.04 -0.08 0.00 -0.09 0.07 -0.05 0.05 5 6 0.00 -0.14 0.00 0.15 0.00 0.01 -0.13 0.00 -0.13 6 6 0.21 -0.16 0.04 -0.08 0.00 -0.09 0.07 0.05 0.05 7 1 0.23 0.16 -0.04 -0.04 0.00 0.09 0.03 -0.02 0.11 8 1 0.00 0.17 0.00 0.54 0.00 -0.07 0.48 0.00 -0.16 9 1 0.00 -0.17 0.00 0.54 0.00 0.07 -0.46 0.00 -0.18 10 1 0.22 -0.17 0.04 -0.24 -0.06 -0.09 0.17 0.23 0.06 11 1 0.23 -0.16 0.04 -0.04 0.00 -0.09 -0.03 -0.03 0.16 12 1 0.22 0.17 -0.04 -0.24 0.06 0.09 -0.19 0.17 0.06 13 1 -0.23 0.16 0.04 -0.04 0.00 0.09 0.03 0.02 0.11 14 1 -0.22 0.16 0.04 -0.24 -0.06 0.09 -0.19 -0.17 0.06 15 1 -0.22 -0.17 -0.04 -0.24 0.06 -0.09 0.17 -0.23 0.06 16 1 -0.23 -0.16 -0.04 -0.04 0.00 -0.09 -0.03 0.03 0.16 7 8 9 A A A Frequencies -- 459.7688 494.1573 858.3591 Red. masses -- 1.7200 1.8142 1.4366 Frc consts -- 0.2142 0.2610 0.6236 IR Inten -- 2.7856 0.0413 0.1263 Raman Activ -- 0.6353 8.2055 5.1382 Depolar (P) -- 0.7336 0.1977 0.7305 Depolar (U) -- 0.8463 0.3301 0.8443 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.09 -0.03 0.05 0.09 0.02 0.00 -0.03 -0.01 2 6 0.02 0.00 0.13 -0.10 0.00 -0.08 0.13 0.00 0.00 3 6 -0.01 0.09 -0.03 0.05 -0.09 0.02 0.00 0.03 -0.01 4 6 -0.02 -0.08 0.02 -0.05 -0.09 0.02 0.00 0.03 -0.01 5 6 0.04 0.00 -0.11 0.10 0.00 -0.08 -0.13 0.00 0.00 6 6 -0.02 0.08 0.02 -0.05 0.09 0.02 0.00 -0.04 -0.01 7 1 0.03 0.04 -0.28 -0.01 -0.03 0.25 -0.38 -0.03 0.13 8 1 0.10 0.00 0.11 -0.31 0.00 -0.04 -0.23 0.00 0.07 9 1 0.16 0.00 -0.09 0.31 0.00 -0.04 0.23 0.00 0.07 10 1 -0.10 0.35 0.04 -0.12 0.32 0.04 -0.21 0.08 0.00 11 1 0.04 -0.04 0.27 0.01 -0.03 0.25 0.38 -0.03 0.13 12 1 -0.08 -0.37 -0.05 0.12 0.32 0.04 0.21 0.08 0.00 13 1 0.03 -0.04 -0.28 -0.01 0.03 0.25 -0.38 0.03 0.13 14 1 -0.08 0.37 -0.05 0.12 -0.32 0.04 0.21 -0.08 0.00 15 1 -0.10 -0.35 0.04 -0.12 -0.32 0.04 -0.21 -0.08 -0.01 16 1 0.04 0.04 0.27 0.01 0.03 0.25 0.38 0.03 0.13 10 11 12 A A A Frequencies -- 865.3335 871.9780 885.9717 Red. masses -- 1.2597 1.4575 1.0882 Frc consts -- 0.5558 0.6529 0.5033 IR Inten -- 15.9564 71.5929 7.3181 Raman Activ -- 1.1428 6.2570 0.6208 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 0.03 -0.03 -0.03 -0.02 0.01 -0.02 -0.03 2 6 0.00 0.06 0.00 0.13 0.00 0.00 0.00 0.01 0.00 3 6 0.04 -0.03 -0.03 -0.03 0.03 -0.02 -0.01 -0.02 0.03 4 6 -0.04 -0.03 -0.03 -0.03 -0.03 0.02 0.01 -0.02 0.03 5 6 0.00 0.06 0.00 0.13 0.00 0.00 0.00 0.01 0.00 6 6 0.04 -0.03 0.03 -0.03 0.03 0.02 -0.01 -0.02 -0.03 7 1 -0.29 0.06 -0.04 -0.38 0.01 0.04 -0.37 -0.07 0.20 8 1 0.00 0.06 0.00 -0.39 0.00 0.09 0.00 0.09 0.00 9 1 0.00 0.06 0.00 -0.38 0.00 -0.09 0.00 0.09 0.00 10 1 0.37 -0.12 0.03 0.12 -0.02 0.02 -0.19 0.18 -0.02 11 1 0.29 0.06 -0.04 -0.38 -0.01 -0.04 0.37 -0.07 0.20 12 1 -0.37 -0.12 0.03 0.12 0.02 -0.02 0.19 0.18 -0.02 13 1 0.29 0.06 0.04 -0.38 -0.01 0.04 0.37 -0.07 -0.20 14 1 0.37 -0.12 -0.03 0.13 -0.02 -0.02 -0.19 0.18 0.02 15 1 -0.37 -0.12 -0.03 0.12 0.02 0.02 0.19 0.18 0.02 16 1 -0.29 0.06 0.04 -0.38 0.01 -0.04 -0.37 -0.07 -0.20 13 14 15 A A A Frequencies -- 981.1421 1085.1568 1105.8682 Red. masses -- 1.2291 1.0425 1.8270 Frc consts -- 0.6971 0.7233 1.3164 IR Inten -- 0.0000 0.0000 2.6558 Raman Activ -- 0.7825 3.8244 7.0962 Depolar (P) -- 0.7500 0.7500 0.0498 Depolar (U) -- 0.8571 0.8571 0.0950 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.07 -0.01 -0.01 -0.02 0.04 -0.11 -0.01 2 6 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.11 0.00 -0.02 3 6 0.00 -0.03 0.07 0.01 -0.01 0.02 0.04 0.11 -0.01 4 6 0.00 0.03 -0.07 0.01 0.01 -0.02 -0.04 0.11 -0.01 5 6 0.00 0.01 0.00 0.00 0.01 0.00 0.11 0.00 -0.02 6 6 0.00 0.03 0.07 -0.01 0.01 0.02 -0.04 -0.11 -0.01 7 1 -0.27 -0.11 0.19 0.25 -0.15 0.15 -0.18 -0.20 0.23 8 1 0.00 0.14 0.00 0.00 0.19 0.00 0.41 0.00 -0.11 9 1 0.00 -0.14 0.00 0.00 -0.19 0.00 -0.41 0.00 -0.11 10 1 0.27 -0.20 0.04 -0.24 -0.26 0.01 0.09 0.07 0.01 11 1 -0.27 0.11 -0.19 0.25 0.15 -0.14 0.18 -0.20 0.23 12 1 0.27 0.20 -0.04 -0.24 0.26 -0.01 -0.09 0.07 0.01 13 1 0.27 -0.11 -0.19 -0.25 -0.15 -0.15 -0.18 0.20 0.23 14 1 -0.27 0.20 0.04 0.24 0.26 0.01 -0.09 -0.07 0.01 15 1 -0.27 -0.20 -0.04 0.24 -0.26 -0.01 0.09 -0.07 0.01 16 1 0.27 0.11 0.19 -0.25 0.15 0.14 0.18 0.20 0.23 16 17 18 A A A Frequencies -- 1119.2340 1131.1764 1160.5933 Red. masses -- 1.0767 1.9124 1.2593 Frc consts -- 0.7947 1.4417 0.9994 IR Inten -- 0.2043 26.5529 0.1537 Raman Activ -- 0.0001 0.1127 19.3611 Depolar (P) -- 0.7480 0.7500 0.3186 Depolar (U) -- 0.8558 0.8571 0.4832 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.03 0.01 0.14 0.01 -0.03 -0.06 0.00 2 6 0.00 0.00 0.00 0.03 0.00 0.03 0.03 0.00 -0.02 3 6 0.01 -0.02 0.03 0.01 -0.14 0.01 -0.03 0.06 0.00 4 6 -0.01 -0.02 0.03 0.01 0.14 -0.01 0.03 0.06 0.00 5 6 0.00 0.00 0.00 0.03 0.00 -0.03 -0.03 0.00 -0.02 6 6 0.01 -0.02 -0.03 0.01 -0.14 -0.01 0.03 -0.06 0.00 7 1 0.19 -0.17 0.15 -0.05 0.32 -0.27 0.36 -0.20 0.10 8 1 0.00 0.26 0.00 -0.18 0.00 0.07 -0.13 0.00 0.00 9 1 0.00 0.26 0.00 -0.18 0.00 -0.07 0.13 0.00 0.00 10 1 0.25 0.25 -0.01 -0.17 0.08 0.01 -0.24 0.03 0.01 11 1 -0.19 -0.17 0.15 -0.05 -0.32 0.27 -0.36 -0.20 0.10 12 1 -0.25 0.25 -0.01 -0.17 -0.08 -0.01 0.24 0.03 0.01 13 1 -0.19 -0.17 -0.15 -0.05 -0.32 -0.27 0.36 0.20 0.10 14 1 0.25 0.25 0.01 -0.17 0.08 -0.01 0.24 -0.03 0.01 15 1 -0.25 0.25 0.01 -0.17 -0.08 0.01 -0.24 -0.03 0.01 16 1 0.19 -0.17 -0.15 -0.05 0.32 0.27 -0.36 0.20 0.10 19 20 21 A A A Frequencies -- 1162.5348 1188.2237 1197.9685 Red. masses -- 1.2214 1.2192 1.2364 Frc consts -- 0.9726 1.0142 1.0455 IR Inten -- 31.4403 0.0001 0.0000 Raman Activ -- 2.9714 5.4414 6.9392 Depolar (P) -- 0.7500 0.1524 0.7500 Depolar (U) -- 0.8571 0.2645 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 -0.03 -0.02 0.04 -0.02 -0.07 0.01 0.00 2 6 -0.06 0.00 0.04 -0.03 0.00 0.05 0.00 0.01 0.00 3 6 0.03 -0.02 -0.03 -0.02 -0.04 -0.02 0.07 0.01 0.00 4 6 0.03 0.02 0.03 0.02 -0.04 -0.02 0.07 -0.01 0.00 5 6 -0.06 0.00 -0.04 0.03 0.00 0.05 0.00 -0.01 0.00 6 6 0.03 -0.02 0.03 0.02 0.04 -0.02 -0.07 -0.01 0.00 7 1 -0.35 0.07 0.02 -0.03 0.06 -0.02 0.33 -0.05 -0.04 8 1 0.46 0.00 -0.05 0.44 0.00 -0.03 0.00 0.02 0.00 9 1 0.46 0.00 0.05 -0.44 0.00 -0.03 0.00 -0.02 0.00 10 1 0.09 -0.02 0.03 -0.38 0.02 -0.03 0.36 0.02 0.00 11 1 -0.35 -0.07 -0.02 0.03 0.06 -0.02 0.33 0.05 0.04 12 1 0.09 0.02 -0.03 0.38 0.02 -0.03 0.36 -0.02 0.00 13 1 -0.35 -0.07 0.02 -0.03 -0.06 -0.02 -0.33 -0.05 0.04 14 1 0.09 -0.02 -0.03 0.38 -0.02 -0.03 -0.36 -0.02 0.00 15 1 0.09 0.02 0.03 -0.38 -0.02 -0.03 -0.36 0.02 0.00 16 1 -0.35 0.07 -0.02 0.03 -0.06 -0.02 -0.33 0.05 -0.04 22 23 24 A A A Frequencies -- 1218.3075 1396.5950 1403.1357 Red. masses -- 1.2706 1.4489 2.0930 Frc consts -- 1.1111 1.6651 2.4279 IR Inten -- 20.3820 3.5328 2.1140 Raman Activ -- 3.2416 7.0357 2.6043 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.03 0.00 -0.02 -0.05 0.05 0.03 -0.02 0.09 2 6 -0.02 0.00 0.00 0.00 0.10 0.00 -0.04 0.00 -0.17 3 6 0.07 0.03 0.00 0.02 -0.05 -0.05 0.03 0.02 0.09 4 6 0.07 -0.03 0.00 -0.02 -0.05 -0.05 0.03 -0.02 -0.09 5 6 -0.02 0.00 0.00 0.00 0.10 0.00 -0.04 0.00 0.17 6 6 0.07 0.03 0.00 0.02 -0.05 0.05 0.03 0.02 -0.09 7 1 -0.13 -0.05 0.09 0.11 -0.08 0.06 -0.15 0.07 -0.04 8 1 -0.15 0.00 0.02 0.00 0.50 0.00 -0.04 0.00 -0.18 9 1 -0.15 0.00 -0.02 0.00 0.50 0.00 -0.04 0.00 0.18 10 1 -0.45 -0.06 -0.01 -0.23 -0.19 0.05 0.06 0.42 -0.07 11 1 -0.13 0.05 -0.10 -0.11 -0.08 0.06 -0.15 -0.07 0.04 12 1 -0.45 0.06 0.01 0.23 -0.20 0.05 0.06 -0.41 0.07 13 1 -0.13 0.05 0.10 -0.11 -0.08 -0.06 -0.15 -0.07 -0.04 14 1 -0.45 -0.06 0.01 -0.23 -0.19 -0.05 0.06 0.41 0.07 15 1 -0.45 0.06 -0.01 0.23 -0.20 -0.05 0.06 -0.41 -0.07 16 1 -0.13 -0.05 -0.09 0.11 -0.08 -0.06 -0.15 0.07 0.04 25 26 27 A A A Frequencies -- 1417.6727 1423.6793 1583.0553 Red. masses -- 1.8762 1.3465 1.3350 Frc consts -- 2.2217 1.6080 1.9712 IR Inten -- 0.1064 0.0000 10.4248 Raman Activ -- 9.9392 8.9134 0.0178 Depolar (P) -- 0.0502 0.7500 0.7499 Depolar (U) -- 0.0956 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.08 0.02 -0.04 0.05 -0.02 -0.01 -0.03 2 6 0.03 0.00 0.15 0.00 0.07 0.00 0.00 0.11 0.00 3 6 -0.01 -0.01 -0.08 -0.02 -0.04 -0.06 0.02 -0.01 0.03 4 6 0.01 -0.01 -0.08 -0.02 0.04 0.06 -0.02 -0.01 0.03 5 6 -0.03 0.00 0.15 0.00 -0.07 0.00 0.00 0.11 0.00 6 6 0.01 0.01 -0.08 0.02 0.04 -0.06 0.02 -0.01 -0.03 7 1 0.10 -0.08 0.06 -0.01 -0.05 0.06 0.08 -0.19 0.24 8 1 0.02 0.00 0.17 0.00 0.62 0.00 0.00 -0.49 0.00 9 1 -0.02 0.00 0.17 0.00 -0.62 0.00 0.00 -0.49 0.00 10 1 0.20 0.39 -0.06 0.03 0.19 -0.05 0.01 -0.15 -0.03 11 1 -0.10 -0.08 0.06 -0.01 0.05 -0.06 -0.08 -0.19 0.24 12 1 -0.20 0.39 -0.06 0.02 -0.19 0.05 -0.01 -0.15 -0.03 13 1 0.10 0.08 0.06 0.01 -0.05 -0.06 -0.08 -0.19 -0.24 14 1 -0.20 -0.39 -0.06 -0.03 -0.20 -0.05 0.01 -0.15 0.03 15 1 0.20 -0.39 -0.06 -0.02 0.19 0.05 -0.01 -0.15 0.03 16 1 -0.10 0.08 0.06 0.01 0.05 0.06 0.08 -0.19 -0.24 28 29 30 A A A Frequencies -- 1599.7673 1671.4523 1687.0930 Red. masses -- 1.1981 1.2692 1.4653 Frc consts -- 1.8066 2.0891 2.4573 IR Inten -- 0.0000 0.5751 1.1717 Raman Activ -- 9.3469 3.5359 21.7233 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.03 0.01 -0.06 0.04 0.01 0.09 -0.04 2 6 0.00 0.08 0.00 -0.02 0.00 -0.03 0.01 -0.09 0.01 3 6 0.00 0.01 0.03 0.01 0.06 0.04 -0.02 0.05 0.01 4 6 0.00 -0.01 -0.03 0.01 -0.06 -0.04 0.02 0.05 0.01 5 6 0.00 -0.08 0.00 -0.02 0.00 0.03 -0.01 -0.09 0.01 6 6 0.00 -0.01 0.03 0.01 0.06 -0.04 -0.01 0.09 -0.04 7 1 0.03 -0.19 0.30 -0.03 0.16 -0.33 -0.05 -0.13 0.38 8 1 0.00 -0.29 0.00 0.00 0.00 -0.04 0.00 0.22 0.01 9 1 0.00 0.29 0.00 0.00 0.00 0.04 0.00 0.22 0.01 10 1 -0.05 0.26 0.04 0.04 -0.32 -0.06 0.11 -0.44 -0.07 11 1 0.03 0.19 -0.30 -0.03 -0.16 0.33 0.05 -0.13 0.38 12 1 -0.05 -0.26 -0.04 0.04 0.32 0.06 -0.11 -0.44 -0.07 13 1 -0.03 -0.19 -0.30 -0.03 -0.16 -0.33 0.06 -0.01 -0.12 14 1 0.05 -0.26 0.04 0.04 -0.32 0.06 0.06 -0.18 0.02 15 1 0.05 0.26 -0.04 0.04 0.32 -0.06 -0.06 -0.18 0.02 16 1 -0.03 0.19 0.30 -0.03 0.16 0.33 -0.06 -0.01 -0.12 31 32 33 A A A Frequencies -- 1687.1669 1747.6858 3302.0786 Red. masses -- 1.2701 2.8565 1.0709 Frc consts -- 2.1301 5.1405 6.8800 IR Inten -- 7.3503 0.0000 0.3958 Raman Activ -- 12.2311 22.3885 20.6033 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.03 -0.02 0.12 -0.03 0.00 -0.02 0.00 2 6 0.02 0.03 0.02 0.00 -0.22 0.00 0.01 0.00 0.04 3 6 0.00 -0.08 -0.04 0.02 0.12 0.03 0.00 0.02 0.01 4 6 0.00 -0.08 -0.04 0.02 -0.12 -0.03 0.00 -0.02 -0.01 5 6 -0.02 0.03 0.02 0.00 0.22 0.00 0.01 0.00 -0.04 6 6 0.01 0.03 -0.03 -0.02 -0.12 0.03 0.00 0.02 0.00 7 1 0.03 -0.12 0.22 -0.01 0.00 0.20 0.04 0.21 0.12 8 1 0.00 -0.08 0.03 0.00 0.38 0.00 -0.09 0.00 -0.53 9 1 0.00 -0.08 0.03 0.00 -0.38 0.00 -0.09 0.00 0.54 10 1 0.03 -0.19 -0.04 -0.01 0.30 0.07 0.00 -0.01 0.18 11 1 -0.03 -0.12 0.22 -0.01 0.00 -0.20 0.04 -0.21 -0.12 12 1 -0.03 -0.19 -0.04 -0.01 -0.30 -0.08 0.00 0.01 -0.18 13 1 -0.01 0.17 0.40 0.01 0.00 -0.20 0.05 -0.22 0.13 14 1 -0.09 0.41 -0.08 0.02 -0.30 0.08 0.00 -0.01 -0.20 15 1 0.09 0.41 -0.08 0.01 0.30 -0.08 0.00 0.01 0.20 16 1 0.01 0.17 0.40 0.01 0.00 0.20 0.05 0.22 -0.13 34 35 36 A A A Frequencies -- 3302.9348 3307.3704 3309.0394 Red. masses -- 1.0590 1.0816 1.0754 Frc consts -- 6.8066 6.9706 6.9377 IR Inten -- 0.0016 27.4518 31.1197 Raman Activ -- 26.9519 77.5953 2.1881 Depolar (P) -- 0.7500 0.7012 0.7499 Depolar (U) -- 0.8571 0.8244 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.02 0.00 0.01 0.00 0.00 -0.02 0.02 2 6 0.00 0.00 0.00 -0.01 0.00 -0.05 -0.01 0.00 -0.04 3 6 0.00 -0.03 -0.02 0.00 -0.01 0.00 0.00 0.02 0.02 4 6 0.00 0.03 0.02 0.00 -0.01 0.00 0.00 -0.02 -0.02 5 6 0.00 0.00 0.00 0.01 0.00 -0.05 -0.01 0.00 0.04 6 6 0.00 0.03 -0.02 0.00 0.01 0.00 0.00 0.02 -0.02 7 1 0.05 0.26 0.16 -0.03 -0.15 -0.09 0.03 0.17 0.10 8 1 0.00 0.00 -0.01 0.11 0.00 0.64 0.07 0.00 0.42 9 1 0.00 0.00 0.02 -0.11 0.00 0.65 0.07 0.00 -0.40 10 1 0.00 -0.02 0.40 0.00 0.00 0.06 0.00 -0.02 0.35 11 1 0.05 -0.27 -0.16 0.03 -0.15 -0.09 0.03 -0.17 -0.10 12 1 0.00 0.02 -0.39 0.00 0.00 0.07 0.00 0.02 -0.35 13 1 -0.05 0.26 -0.15 -0.03 0.15 -0.09 0.03 -0.17 0.10 14 1 0.00 0.02 0.39 0.00 0.00 0.07 0.00 -0.02 -0.35 15 1 0.00 -0.02 -0.39 0.00 0.00 0.06 0.00 0.02 0.35 16 1 -0.05 -0.25 0.15 0.03 0.15 -0.09 0.03 0.17 -0.10 37 38 39 A A A Frequencies -- 3317.5573 3324.6927 3379.8887 Red. masses -- 1.0557 1.0644 1.1151 Frc consts -- 6.8458 6.9320 7.5050 IR Inten -- 30.9210 1.1087 0.0002 Raman Activ -- 0.2825 361.8585 23.5142 Depolar (P) -- 0.7184 0.0785 0.7500 Depolar (U) -- 0.8361 0.1456 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.02 0.00 -0.03 0.02 0.01 0.03 0.04 2 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 3 6 -0.01 0.03 0.02 0.00 0.03 0.02 -0.01 0.03 -0.04 4 6 0.01 0.03 0.02 0.00 0.03 0.02 -0.01 -0.03 0.04 5 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 6 6 -0.01 0.03 -0.02 0.00 -0.03 0.02 0.01 -0.03 -0.04 7 1 -0.06 -0.29 -0.17 0.05 0.26 0.15 -0.07 -0.33 -0.19 8 1 0.00 0.00 0.00 0.04 0.00 0.22 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.04 0.00 0.22 0.00 0.00 0.00 10 1 0.00 -0.02 0.36 0.00 0.02 -0.36 0.00 -0.03 0.30 11 1 0.06 -0.29 -0.17 -0.05 0.26 0.15 -0.07 0.33 0.19 12 1 0.00 -0.02 0.36 0.00 0.02 -0.36 0.00 0.03 -0.30 13 1 0.06 -0.29 0.17 0.05 -0.26 0.15 0.07 -0.34 0.19 14 1 0.00 -0.02 -0.36 0.00 -0.02 -0.36 0.00 0.03 0.31 15 1 0.00 -0.02 -0.37 0.00 -0.02 -0.36 0.00 -0.03 -0.31 16 1 -0.06 -0.29 0.17 -0.05 -0.26 0.15 0.07 0.34 -0.19 40 41 42 A A A Frequencies -- 3383.9882 3396.9242 3403.7485 Red. masses -- 1.1148 1.1140 1.1139 Frc consts -- 7.5216 7.5735 7.6034 IR Inten -- 1.5752 12.5346 40.1023 Raman Activ -- 36.0476 92.0653 97.7322 Depolar (P) -- 0.7500 0.7500 0.6036 Depolar (U) -- 0.8571 0.8571 0.7528 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.04 -0.01 -0.02 -0.04 0.00 0.02 0.04 2 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 3 6 0.01 -0.03 0.04 0.01 -0.02 0.04 0.00 -0.02 0.04 4 6 0.01 0.03 -0.04 -0.01 -0.02 0.04 0.00 -0.02 0.04 5 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 6 6 0.01 -0.03 -0.04 0.01 -0.02 -0.04 0.00 0.02 0.04 7 1 -0.07 -0.33 -0.18 0.07 0.31 0.17 -0.06 -0.30 -0.17 8 1 -0.03 0.00 -0.15 0.00 0.00 0.00 -0.02 0.00 -0.13 9 1 -0.03 0.00 0.15 0.00 0.00 0.00 0.02 0.00 -0.13 10 1 0.00 -0.03 0.30 0.00 -0.03 0.34 0.00 0.03 -0.34 11 1 -0.07 0.33 0.18 -0.07 0.31 0.17 0.06 -0.30 -0.17 12 1 0.00 0.03 -0.30 0.00 -0.03 0.34 0.00 0.03 -0.34 13 1 -0.07 0.33 -0.18 -0.07 0.31 -0.17 -0.06 0.30 -0.17 14 1 0.00 -0.03 -0.30 0.00 -0.03 -0.34 0.00 -0.03 -0.34 15 1 0.00 0.03 0.30 0.00 -0.03 -0.34 0.00 -0.03 -0.34 16 1 -0.07 -0.32 0.18 0.07 0.32 -0.17 0.06 0.30 -0.17 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 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 -- 397.96427 480.25917 758.35474 X 1.00000 -0.00008 -0.00002 Y 0.00008 1.00000 0.00000 Z 0.00002 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21764 0.18035 0.11421 Rotational constants (GHZ): 4.53493 3.75785 2.37981 1 imaginary frequencies ignored. Zero-point vibrational energy 398741.2 (Joules/Mol) 95.30143 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.36 549.24 568.46 635.57 660.67 (Kelvin) 661.50 710.98 1234.99 1245.02 1254.58 1274.71 1411.64 1561.30 1591.10 1610.33 1627.51 1669.83 1672.63 1709.59 1723.61 1752.87 2009.39 2018.80 2039.71 2048.35 2277.66 2301.71 2404.84 2427.35 2427.45 2514.53 4750.95 4752.18 4758.56 4760.96 4773.22 4783.49 4862.90 4868.80 4887.41 4897.23 Zero-point correction= 0.151872 (Hartree/Particle) Thermal correction to Energy= 0.157502 Thermal correction to Enthalpy= 0.158446 Thermal correction to Gibbs Free Energy= 0.123026 Sum of electronic and zero-point Energies= -231.450930 Sum of electronic and thermal Energies= -231.445300 Sum of electronic and thermal Enthalpies= -231.444356 Sum of electronic and thermal Free Energies= -231.479776 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.834 21.563 74.548 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.475 Vibrational 97.057 15.601 8.944 Vibration 1 0.620 1.897 2.607 Vibration 2 0.751 1.509 1.032 Vibration 3 0.762 1.481 0.981 Vibration 4 0.802 1.379 0.821 Vibration 5 0.817 1.341 0.768 Vibration 6 0.818 1.339 0.767 Vibration 7 0.850 1.263 0.673 Q Log10(Q) Ln(Q) Total Bot 0.258199D-56 -56.588046 -130.298792 Total V=0 0.185483D+14 13.268303 30.551397 Vib (Bot) 0.648207D-69 -69.188286 -159.311916 Vib (Bot) 1 0.130412D+01 0.115319 0.265531 Vib (Bot) 2 0.473054D+00 -0.325090 -0.748546 Vib (Bot) 3 0.452726D+00 -0.344164 -0.792468 Vib (Bot) 4 0.390797D+00 -0.408048 -0.939566 Vib (Bot) 5 0.370657D+00 -0.431027 -0.992477 Vib (Bot) 6 0.370013D+00 -0.431783 -0.994216 Vib (Bot) 7 0.334313D+00 -0.475846 -1.095676 Vib (V=0) 0.465654D+01 0.668063 1.538272 Vib (V=0) 1 0.189669D+01 0.277996 0.640109 Vib (V=0) 2 0.118832D+01 0.074932 0.172538 Vib (V=0) 3 0.117451D+01 0.069856 0.160849 Vib (V=0) 4 0.113460D+01 0.054844 0.126284 Vib (V=0) 5 0.112240D+01 0.050149 0.115473 Vib (V=0) 6 0.112202D+01 0.050001 0.115131 Vib (V=0) 7 0.110147D+01 0.041972 0.096645 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.136283D+06 5.134442 11.822491 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003019 0.000065130 0.000009850 2 6 -0.000036887 0.000005482 -0.000004319 3 6 0.000012618 0.000038152 -0.000013314 4 6 0.000028678 -0.000028925 0.000018834 5 6 -0.000019386 -0.000029542 -0.000026032 6 6 0.000008314 -0.000047522 -0.000010606 7 1 -0.000006552 0.000007549 0.000003743 8 1 0.000003546 -0.000029355 -0.000008845 9 1 0.000004172 0.000000844 -0.000003696 10 1 -0.000006079 0.000008390 0.000007860 11 1 -0.000004790 0.000012538 0.000006655 12 1 0.000001630 -0.000033516 0.000002278 13 1 0.000000869 0.000007148 0.000006415 14 1 0.000004070 -0.000000892 -0.000000552 15 1 0.000001846 0.000016543 0.000002730 16 1 0.000004931 0.000007976 0.000008999 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065130 RMS 0.000018884 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000035833 RMS 0.000009703 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 --- -0.07799 0.00294 0.00917 0.01563 0.01653 Eigenvalues --- 0.01702 0.03078 0.03117 0.03761 0.03991 Eigenvalues --- 0.04921 0.04994 0.05483 0.05884 0.06443 Eigenvalues --- 0.06456 0.06620 0.06644 0.06910 0.07534 Eigenvalues --- 0.08515 0.08738 0.10148 0.13074 0.13195 Eigenvalues --- 0.14247 0.16299 0.22097 0.38567 0.38613 Eigenvalues --- 0.38965 0.39091 0.39277 0.39612 0.39769 Eigenvalues --- 0.39805 0.39884 0.40186 0.40267 0.48029 Eigenvalues --- 0.48513 0.57788 Eigenvectors required to have negative eigenvalues: R2 R7 R13 R1 R10 1 -0.55526 0.55523 0.14994 0.14992 -0.14990 R5 D34 D41 D6 D21 1 -0.14988 0.11754 0.11748 -0.11741 -0.11734 Angle between quadratic step and forces= 55.27 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00038127 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61053 0.00000 0.00000 0.00002 0.00002 2.61055 R2 4.04482 -0.00004 0.00000 -0.00083 -0.00083 4.04398 R3 2.02942 0.00000 0.00000 0.00002 0.00002 2.02944 R4 2.03000 0.00001 0.00000 0.00004 0.00004 2.03003 R5 2.61040 0.00003 0.00000 0.00015 0.00015 2.61055 R6 2.03403 0.00001 0.00000 0.00002 0.00002 2.03404 R7 4.04495 -0.00002 0.00000 -0.00097 -0.00097 4.04398 R8 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R9 2.03002 0.00000 0.00000 0.00001 0.00001 2.03003 R10 2.61047 0.00002 0.00000 0.00008 0.00008 2.61055 R11 2.03002 0.00000 0.00000 0.00002 0.00002 2.03003 R12 2.02943 0.00000 0.00000 0.00001 0.00001 2.02944 R13 2.61054 0.00001 0.00000 0.00001 0.00001 2.61055 R14 2.03404 0.00000 0.00000 0.00000 0.00000 2.03404 R15 2.03001 0.00001 0.00000 0.00002 0.00002 2.03003 R16 2.02942 0.00000 0.00000 0.00002 0.00002 2.02944 A1 1.80424 0.00000 0.00000 0.00018 0.00018 1.80442 A2 2.08812 0.00000 0.00000 -0.00002 -0.00002 2.08810 A3 2.07447 0.00000 0.00000 -0.00009 -0.00009 2.07439 A4 1.76414 0.00000 0.00000 -0.00008 -0.00008 1.76406 A5 1.59478 0.00002 0.00000 0.00034 0.00034 1.59512 A6 2.00178 0.00000 0.00000 -0.00012 -0.00012 2.00165 A7 2.12393 -0.00001 0.00000 -0.00014 -0.00014 2.12379 A8 2.04981 0.00001 0.00000 0.00008 0.00008 2.04989 A9 2.04983 0.00000 0.00000 0.00006 0.00006 2.04989 A10 1.80406 0.00001 0.00000 0.00035 0.00035 1.80442 A11 2.08813 0.00001 0.00000 -0.00003 -0.00003 2.08810 A12 2.07446 0.00000 0.00000 -0.00008 -0.00008 2.07439 A13 1.76390 -0.00001 0.00000 0.00016 0.00016 1.76406 A14 1.59524 0.00000 0.00000 -0.00011 -0.00011 1.59512 A15 2.00176 0.00000 0.00000 -0.00011 -0.00011 2.00165 A16 1.80456 -0.00002 0.00000 -0.00014 -0.00014 1.80442 A17 1.59455 0.00002 0.00000 0.00057 0.00057 1.59513 A18 1.76400 0.00001 0.00000 0.00005 0.00005 1.76406 A19 2.07449 0.00000 0.00000 -0.00010 -0.00010 2.07439 A20 2.08812 0.00000 0.00000 -0.00002 -0.00002 2.08810 A21 2.00177 -0.00001 0.00000 -0.00012 -0.00012 2.00165 A22 2.12387 0.00000 0.00000 -0.00008 -0.00008 2.12379 A23 2.04993 0.00000 0.00000 -0.00003 -0.00003 2.04989 A24 2.04983 0.00000 0.00000 0.00006 0.00006 2.04989 A25 1.80442 0.00000 0.00000 0.00000 0.00000 1.80442 A26 1.59487 0.00001 0.00000 0.00025 0.00025 1.59512 A27 1.76387 0.00000 0.00000 0.00019 0.00019 1.76406 A28 2.07442 -0.00001 0.00000 -0.00004 -0.00004 2.07439 A29 2.08817 0.00000 0.00000 -0.00007 -0.00007 2.08810 A30 2.00176 0.00000 0.00000 -0.00011 -0.00011 2.00165 D1 1.13039 0.00000 0.00000 -0.00024 -0.00024 1.13015 D2 -1.63773 0.00000 0.00000 -0.00027 -0.00027 -1.63801 D3 3.07216 -0.00001 0.00000 -0.00022 -0.00022 3.07194 D4 0.30404 -0.00001 0.00000 -0.00025 -0.00025 0.30379 D5 -0.60027 -0.00002 0.00000 -0.00073 -0.00073 -0.60100 D6 2.91480 -0.00002 0.00000 -0.00076 -0.00076 2.91404 D7 0.00043 -0.00001 0.00000 -0.00043 -0.00043 0.00000 D8 -2.09623 -0.00001 0.00000 -0.00046 -0.00046 -2.09669 D9 2.17113 0.00000 0.00000 -0.00043 -0.00043 2.17070 D10 -2.17025 0.00000 0.00000 -0.00045 -0.00045 -2.17070 D11 2.01628 0.00000 0.00000 -0.00048 -0.00048 2.01580 D12 0.00045 0.00000 0.00000 -0.00045 -0.00045 0.00000 D13 2.09708 0.00000 0.00000 -0.00039 -0.00039 2.09669 D14 0.00042 0.00000 0.00000 -0.00042 -0.00042 0.00000 D15 -2.01541 0.00000 0.00000 -0.00039 -0.00039 -2.01580 D16 -1.13087 0.00000 0.00000 0.00072 0.00072 -1.13015 D17 -3.07223 0.00000 0.00000 0.00029 0.00029 -3.07194 D18 0.60023 0.00000 0.00000 0.00077 0.00077 0.60100 D19 1.63725 0.00001 0.00000 0.00076 0.00076 1.63801 D20 -0.30411 0.00001 0.00000 0.00032 0.00032 -0.30379 D21 -2.91484 0.00001 0.00000 0.00081 0.00081 -2.91404 D22 0.00068 -0.00001 0.00000 -0.00068 -0.00068 0.00000 D23 2.09733 0.00000 0.00000 -0.00065 -0.00065 2.09669 D24 -2.17007 0.00000 0.00000 -0.00063 -0.00063 -2.17070 D25 2.17121 0.00000 0.00000 -0.00051 -0.00051 2.17070 D26 -2.01533 0.00000 0.00000 -0.00047 -0.00047 -2.01580 D27 0.00046 0.00000 0.00000 -0.00046 -0.00046 0.00000 D28 -2.09606 0.00000 0.00000 -0.00063 -0.00063 -2.09669 D29 0.00059 0.00000 0.00000 -0.00059 -0.00059 0.00000 D30 2.01638 0.00000 0.00000 -0.00058 -0.00058 2.01580 D31 1.12971 0.00002 0.00000 0.00044 0.00044 1.13015 D32 -1.63857 0.00000 0.00000 0.00057 0.00057 -1.63801 D33 -0.60087 0.00000 0.00000 -0.00013 -0.00013 -0.60100 D34 2.91403 -0.00001 0.00000 0.00000 0.00000 2.91403 D35 3.07154 0.00001 0.00000 0.00040 0.00040 3.07194 D36 0.30326 0.00000 0.00000 0.00053 0.00053 0.30379 D37 -1.13021 -0.00002 0.00000 0.00006 0.00006 -1.13015 D38 0.60065 0.00000 0.00000 0.00035 0.00035 0.60100 D39 -3.07180 -0.00002 0.00000 -0.00014 -0.00014 -3.07194 D40 1.63809 -0.00001 0.00000 -0.00009 -0.00009 1.63801 D41 -2.91423 0.00001 0.00000 0.00020 0.00020 -2.91404 D42 -0.30350 -0.00001 0.00000 -0.00029 -0.00029 -0.30379 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001264 0.001800 YES RMS Displacement 0.000381 0.001200 YES Predicted change in Energy=-9.148480D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 -DE/DX = 0.0 ! ! R2 R(1,6) 2.1404 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0739 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0742 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3814 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0764 -DE/DX = 0.0 ! ! R7 R(3,4) 2.1405 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0739 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0742 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3814 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0742 -DE/DX = 0.0 ! ! R12 R(4,16) 1.0739 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3814 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0764 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0742 -DE/DX = 0.0 ! ! R16 R(6,11) 1.0739 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.3751 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.6404 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.8584 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.0777 -DE/DX = 0.0 ! ! A5 A(6,1,12) 91.3742 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.6933 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.6922 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.4456 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.4467 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.3653 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.641 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.8579 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.064 -DE/DX = 0.0 ! ! A14 A(4,3,14) 91.4004 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.6927 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.3936 -DE/DX = 0.0 ! ! A17 A(3,4,15) 91.361 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.07 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8592 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.6402 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.6932 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.6886 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.4521 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.4467 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.3856 -DE/DX = 0.0 ! ! A26 A(1,6,10) 91.3793 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.0622 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.8557 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.6434 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.6926 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.7665 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -93.8351 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.022 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 17.4204 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.3928 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 167.0056 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0245 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -120.105 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.3964 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.3463 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.5242 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 0.0256 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 120.1537 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 0.0242 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.4744 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.7939 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -176.0258 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.3904 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 93.8075 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -17.4244 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -167.0082 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0392 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 120.1684 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.3356 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.401 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.4698 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 0.0262 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -120.0953 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 0.0339 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.5299 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.7276 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -93.8833 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.4273 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 166.9618 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 175.9864 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 17.3756 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.756 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.4148 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -176.0011 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 93.8559 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -166.9733 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -17.3892 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-263|Freq|RHF|3-21G|C6H10|AAC211|22-Oct-2013 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Ti tle Card Required||0,1|C,-2.6496710407,-1.8702836243,0.6739862771|C,-1 .5766294209,-1.8769766206,-0.1960080668|C,-0.3229020637,-1.4483994506, 0.1947056043|C,-0.6161200448,0.6323201655,0.6025638431|C,-1.9575073494 ,0.8249998925,0.3345693081|C,-2.9426364291,0.2102023374,1.0828479853|H ,-3.623632465,-2.1498012509,0.3182002682|H,-1.7928652116,-1.8822278123 ,-1.2504121476|H,-2.2227234171,1.163990087,-0.6519975904|H,-2.77503550 64,0.0541484581,2.132389477|H,-3.9732258589,0.3314301924,0.8062619726| H,-2.4754479815,-2.076585806,1.7137228817|H,0.4726445687,-1.4071261873 ,-0.5255284472|H,-0.0048503774,-1.6285901628,1.2048383462|H,-0.3045535 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File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 22 12:25:47 2013.