Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8388. 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 27-Feb-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\exercise 1\TS.chk Default route: MaxDisk=10GB ---------------------------------------------------------------- # opt=(calcfc,ts,noeigen) pm6 geom=connectivity pop=full gfprint ---------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.42316 1.42658 0.51555 H 0.03187 1.03416 1.44837 H 0.31125 2.4987 0.42256 C 1.25326 0.71958 -0.29285 H 1.82524 1.21399 -1.07826 C 1.25298 -0.71976 -0.29326 H 1.82441 -1.21392 -1.07922 C 0.42293 -1.42692 0.51506 H 0.03243 -1.03501 1.44842 H 0.31046 -2.49892 0.42138 C -1.49804 -0.67822 -0.25261 H -1.95729 -1.25267 0.5417 H -1.28158 -1.25089 -1.14593 C -1.49755 0.67875 -0.25366 H -1.28046 1.24971 -1.14795 H -1.95676 1.25483 0.53948 Add virtual bond connecting atoms C11 and C8 Dist= 4.16D+00. Add virtual bond connecting atoms C11 and H9 Dist= 4.38D+00. Add virtual bond connecting atoms H12 and H9 Dist= 4.15D+00. Add virtual bond connecting atoms C14 and C1 Dist= 4.16D+00. Add virtual bond connecting atoms C14 and H2 Dist= 4.38D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.085 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0819 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3574 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.2 calculate D2E/DX2 analytically ! ! R5 R(2,14) 2.3157 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.0902 calculate D2E/DX2 analytically ! ! R7 R(4,6) 1.4393 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0902 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.3574 calculate D2E/DX2 analytically ! ! R10 R(8,9) 1.085 calculate D2E/DX2 analytically ! ! R11 R(8,10) 1.0819 calculate D2E/DX2 analytically ! ! R12 R(8,11) 2.2 calculate D2E/DX2 analytically ! ! R13 R(9,11) 2.3158 calculate D2E/DX2 analytically ! ! R14 R(9,12) 2.1974 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0825 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.083 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.357 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.083 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.0825 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.2649 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 122.9697 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 121.8834 calculate D2E/DX2 analytically ! ! A4 A(3,1,14) 102.5024 calculate D2E/DX2 analytically ! ! A5 A(4,1,14) 98.5473 calculate D2E/DX2 analytically ! ! A6 A(1,4,5) 120.912 calculate D2E/DX2 analytically ! ! A7 A(1,4,6) 121.3931 calculate D2E/DX2 analytically ! ! A8 A(5,4,6) 116.9633 calculate D2E/DX2 analytically ! ! A9 A(4,6,7) 116.9613 calculate D2E/DX2 analytically ! ! A10 A(4,6,8) 121.3951 calculate D2E/DX2 analytically ! ! A11 A(7,6,8) 120.9115 calculate D2E/DX2 analytically ! ! A12 A(6,8,9) 122.9684 calculate D2E/DX2 analytically ! ! A13 A(6,8,10) 121.8837 calculate D2E/DX2 analytically ! ! A14 A(6,8,11) 98.5605 calculate D2E/DX2 analytically ! ! A15 A(9,8,10) 113.2635 calculate D2E/DX2 analytically ! ! A16 A(10,8,11) 102.4865 calculate D2E/DX2 analytically ! ! A17 A(8,9,12) 86.2816 calculate D2E/DX2 analytically ! ! A18 A(8,11,12) 86.2039 calculate D2E/DX2 analytically ! ! A19 A(8,11,13) 86.1786 calculate D2E/DX2 analytically ! ! A20 A(8,11,14) 109.8934 calculate D2E/DX2 analytically ! ! A21 A(9,11,13) 113.0996 calculate D2E/DX2 analytically ! ! A22 A(9,11,14) 98.8815 calculate D2E/DX2 analytically ! ! A23 A(12,11,13) 114.1705 calculate D2E/DX2 analytically ! ! A24 A(12,11,14) 122.099 calculate D2E/DX2 analytically ! ! A25 A(13,11,14) 121.8761 calculate D2E/DX2 analytically ! ! A26 A(1,14,11) 109.875 calculate D2E/DX2 analytically ! ! A27 A(1,14,15) 86.2447 calculate D2E/DX2 analytically ! ! A28 A(1,14,16) 86.1741 calculate D2E/DX2 analytically ! ! A29 A(2,14,11) 98.8098 calculate D2E/DX2 analytically ! ! A30 A(2,14,15) 113.1802 calculate D2E/DX2 analytically ! ! A31 A(2,14,16) 70.1209 calculate D2E/DX2 analytically ! ! A32 A(11,14,15) 121.8649 calculate D2E/DX2 analytically ! ! A33 A(11,14,16) 122.1039 calculate D2E/DX2 analytically ! ! A34 A(15,14,16) 114.1727 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -164.3372 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 25.7599 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -1.0122 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -170.9151 calculate D2E/DX2 analytically ! ! D5 D(14,1,4,5) 109.5546 calculate D2E/DX2 analytically ! ! D6 D(14,1,4,6) -60.3484 calculate D2E/DX2 analytically ! ! D7 D(3,1,14,11) 177.6251 calculate D2E/DX2 analytically ! ! D8 D(3,1,14,15) 55.0207 calculate D2E/DX2 analytically ! ! D9 D(3,1,14,16) -59.5411 calculate D2E/DX2 analytically ! ! D10 D(4,1,14,11) 52.1447 calculate D2E/DX2 analytically ! ! D11 D(4,1,14,15) -70.4597 calculate D2E/DX2 analytically ! ! D12 D(4,1,14,16) 174.9785 calculate D2E/DX2 analytically ! ! D13 D(1,4,6,7) 170.2578 calculate D2E/DX2 analytically ! ! D14 D(1,4,6,8) -0.0227 calculate D2E/DX2 analytically ! ! D15 D(5,4,6,7) -0.0265 calculate D2E/DX2 analytically ! ! D16 D(5,4,6,8) -170.3071 calculate D2E/DX2 analytically ! ! D17 D(4,6,8,9) -25.7808 calculate D2E/DX2 analytically ! ! D18 D(4,6,8,10) 170.905 calculate D2E/DX2 analytically ! ! D19 D(4,6,8,11) 60.3483 calculate D2E/DX2 analytically ! ! D20 D(7,6,8,9) 164.3204 calculate D2E/DX2 analytically ! ! D21 D(7,6,8,10) 1.0061 calculate D2E/DX2 analytically ! ! D22 D(7,6,8,11) -109.5506 calculate D2E/DX2 analytically ! ! D23 D(6,8,9,12) 118.1432 calculate D2E/DX2 analytically ! ! D24 D(10,8,9,12) -77.2462 calculate D2E/DX2 analytically ! ! D25 D(6,8,11,12) -174.8554 calculate D2E/DX2 analytically ! ! D26 D(6,8,11,13) 70.5812 calculate D2E/DX2 analytically ! ! D27 D(6,8,11,14) -52.0124 calculate D2E/DX2 analytically ! ! D28 D(10,8,11,12) 59.6644 calculate D2E/DX2 analytically ! ! D29 D(10,8,11,13) -54.899 calculate D2E/DX2 analytically ! ! D30 D(10,8,11,14) -177.4926 calculate D2E/DX2 analytically ! ! D31 D(8,9,11,12) 122.6254 calculate D2E/DX2 analytically ! ! D32 D(8,11,14,1) -0.0776 calculate D2E/DX2 analytically ! ! D33 D(8,11,14,2) -26.2993 calculate D2E/DX2 analytically ! ! D34 D(8,11,14,15) 98.1268 calculate D2E/DX2 analytically ! ! D35 D(8,11,14,16) -98.3016 calculate D2E/DX2 analytically ! ! D36 D(9,11,14,1) 26.1713 calculate D2E/DX2 analytically ! ! D37 D(9,11,14,2) -0.0503 calculate D2E/DX2 analytically ! ! D38 D(9,11,14,15) 124.3757 calculate D2E/DX2 analytically ! ! D39 D(9,11,14,16) -72.0527 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,1) 98.1947 calculate D2E/DX2 analytically ! ! D41 D(12,11,14,2) 71.973 calculate D2E/DX2 analytically ! ! D42 D(12,11,14,15) -163.6009 calculate D2E/DX2 analytically ! ! D43 D(12,11,14,16) -0.0294 calculate D2E/DX2 analytically ! ! D44 D(13,11,14,1) -98.2162 calculate D2E/DX2 analytically ! ! D45 D(13,11,14,2) -124.4379 calculate D2E/DX2 analytically ! ! D46 D(13,11,14,15) -0.0118 calculate D2E/DX2 analytically ! ! D47 D(13,11,14,16) 163.5597 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.423157 1.426579 0.515554 2 1 0 0.031868 1.034162 1.448371 3 1 0 0.311248 2.498696 0.422556 4 6 0 1.253260 0.719580 -0.292852 5 1 0 1.825239 1.213991 -1.078257 6 6 0 1.252975 -0.719760 -0.293256 7 1 0 1.824406 -1.213922 -1.079219 8 6 0 0.422931 -1.426922 0.515064 9 1 0 0.032432 -1.035007 1.448424 10 1 0 0.310462 -2.498920 0.421381 11 6 0 -1.498039 -0.678220 -0.252611 12 1 0 -1.957285 -1.252671 0.541703 13 1 0 -1.281580 -1.250890 -1.145934 14 6 0 -1.497547 0.678746 -0.253659 15 1 0 -1.280457 1.249713 -1.147952 16 1 0 -1.956755 1.254830 0.539483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085010 0.000000 3 H 1.081946 1.809754 0.000000 4 C 1.357365 2.150027 2.136457 0.000000 5 H 2.133368 3.103605 2.488991 1.090167 0.000000 6 C 2.439168 2.756920 3.428950 1.439340 2.164048 7 H 3.388074 3.828288 4.281181 2.164027 2.427913 8 C 2.853501 2.661001 3.928296 2.439189 3.388150 9 H 2.661263 2.069169 3.690149 2.756998 3.828350 10 H 3.928245 3.689850 4.997616 3.428956 4.281258 11 C 2.951483 2.857658 3.717817 3.086278 3.912331 12 H 3.584071 3.163603 4.385566 3.859256 4.797518 13 H 3.582668 3.698246 4.365393 3.322035 3.966427 14 C 2.200011 2.315672 2.653530 2.751389 3.465163 15 H 2.387642 2.917114 2.561246 2.726162 3.106683 16 H 2.386221 2.197588 2.589346 3.359088 4.113664 6 7 8 9 10 6 C 0.000000 7 H 1.090168 0.000000 8 C 1.357362 2.133363 0.000000 9 H 2.150013 3.103572 1.085010 0.000000 10 H 2.136457 2.488985 1.081945 1.809740 0.000000 11 C 2.751628 3.465386 2.200001 2.315849 2.653279 12 H 3.359601 4.114617 2.386734 2.197384 2.590423 13 H 2.726376 3.106922 2.386474 2.916149 2.559034 14 C 3.085897 3.911408 2.951781 2.859173 3.717813 15 H 3.320784 3.964139 3.582112 3.699296 4.364181 16 H 3.859382 4.797094 3.585428 3.166448 4.386896 11 12 13 14 15 11 C 0.000000 12 H 1.082514 0.000000 13 H 1.082973 1.817883 0.000000 14 C 1.356966 2.138769 2.136888 0.000000 15 H 2.136797 3.094343 2.500604 1.083001 0.000000 16 H 2.138812 2.507502 3.094370 1.082506 1.817922 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 -0.423154 -1.426580 0.515554 2 1 0 -0.031866 -1.034162 1.448371 3 1 0 -0.311243 -2.498697 0.422556 4 6 0 -1.253259 -0.719582 -0.292852 5 1 0 -1.825237 -1.213994 -1.078257 6 6 0 -1.252976 0.719758 -0.293256 7 1 0 -1.824408 1.213919 -1.079219 8 6 0 -0.422934 1.426921 0.515064 9 1 0 -0.032434 1.035007 1.448424 10 1 0 -0.310467 2.498919 0.421381 11 6 0 1.498038 0.678223 -0.252611 12 1 0 1.957283 1.252675 0.541703 13 1 0 1.281578 1.250892 -1.145934 14 6 0 1.497548 -0.678743 -0.253659 15 1 0 1.280459 -1.249711 -1.147952 16 1 0 1.956757 -1.254826 0.539483 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3406379 3.7757352 2.4048264 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.799645725708 -2.695845134300 0.974256031038 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 -0.060218084048 -1.954283071308 2.737024693138 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H3 Shell 3 S 6 bf 6 - 6 -0.588164519447 -4.721852245418 0.798515280132 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C4 Shell 4 SP 6 bf 7 - 10 -2.368315592987 -1.359813624707 -0.553409913144 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 11 - 11 -3.449197483861 -2.294117062825 -2.037610266543 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C6 Shell 6 SP 6 bf 12 - 15 -2.367782182303 1.360144788417 -0.554173362502 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 16 - 16 -3.447632048135 2.293973584627 -2.039428183083 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C8 Shell 8 SP 6 bf 17 - 20 -0.799228879840 2.696490276416 0.973330065233 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 21 - 21 -0.061291309326 1.955879659320 2.737124848623 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 -0.586697115430 4.722273314711 0.796294851925 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 23 - 26 2.830881014379 1.281655429593 -0.477365443830 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 27 - 27 3.698728122103 2.367212143143 1.023670479687 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 28 - 28 2.421830731870 2.363844117920 -2.165501262038 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C14 Shell 14 SP 6 bf 29 - 32 2.829956135004 -1.282638683804 -0.479345876818 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 33 - 33 2.419717536221 -2.361610723170 -2.169314729374 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 34 - 34 3.697735558786 -2.371278026686 1.019475287672 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.6585662442 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.108682721348 A.U. after 15 cycles NFock= 14 Conv=0.58D-08 -V/T= 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.60D-02 Max=1.17D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.54D-03 Max=3.05D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.46D-04 Max=4.47D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=7.70D-05 Max=6.10D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.29D-05 Max=1.25D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.42D-06 Max=2.12D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=4.83D-07 Max=3.64D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 44 RMS=7.58D-08 Max=8.61D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 4 RMS=1.57D-08 Max=1.31D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.23D-09 Max=9.69D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. 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) Virtual (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 -- -1.05883 -0.95763 -0.93322 -0.80524 -0.75247 Alpha occ. eigenvalues -- -0.66018 -0.62068 -0.58881 -0.53648 -0.51498 Alpha occ. eigenvalues -- -0.50736 -0.46089 -0.45559 -0.43930 -0.42893 Alpha occ. eigenvalues -- -0.33489 -0.33319 Alpha virt. eigenvalues -- 0.01648 0.03777 0.09277 0.17703 0.19505 Alpha virt. eigenvalues -- 0.20994 0.21517 0.21692 0.21982 0.22190 Alpha virt. eigenvalues -- 0.22881 0.23615 0.23708 0.23880 0.24631 Alpha virt. eigenvalues -- 0.24633 0.24903 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05883 -0.95763 -0.93322 -0.80524 -0.75247 1 1 C 1S 0.35198 -0.10685 -0.47068 0.36175 0.03022 2 1PX -0.04033 0.10911 0.05878 0.07008 -0.15504 3 1PY 0.09986 -0.04235 0.00285 -0.08641 0.02581 4 1PZ -0.06135 0.04139 0.06581 0.12248 -0.06086 5 2 H 1S 0.16361 -0.00992 -0.17162 0.23430 -0.04873 6 3 H 1S 0.12130 -0.02387 -0.22146 0.21518 -0.01340 7 4 C 1S 0.41805 -0.29499 -0.30015 -0.27884 0.17482 8 1PX 0.08837 0.01047 -0.08336 0.14801 -0.01927 9 1PY 0.05853 -0.05773 0.20743 -0.20429 -0.11125 10 1PZ 0.06343 -0.01667 -0.07025 0.18316 0.00650 11 5 H 1S 0.13867 -0.11946 -0.13654 -0.19347 0.11256 12 6 C 1S 0.41806 -0.29500 0.30010 -0.27897 -0.17461 13 1PX 0.08833 0.01049 0.08340 0.14803 0.01905 14 1PY -0.05853 0.05771 0.20747 0.20425 -0.11144 15 1PZ 0.06348 -0.01671 0.07019 0.18307 -0.00658 16 7 H 1S 0.13868 -0.11946 0.13651 -0.19354 -0.11239 17 8 C 1S 0.35198 -0.10689 0.47071 0.36165 -0.03051 18 1PX -0.04034 0.10911 -0.05874 0.07016 0.15501 19 1PY -0.09987 0.04235 0.00286 0.08645 0.02572 20 1PZ -0.06132 0.04139 -0.06581 0.12249 0.06086 21 9 H 1S 0.16358 -0.00998 0.17165 0.23430 0.04858 22 10 H 1S 0.12131 -0.02386 0.22149 0.21513 0.01324 23 11 C 1S 0.27639 0.51243 0.10379 -0.11740 0.40882 24 1PX -0.04407 0.03588 -0.02883 -0.04640 0.02465 25 1PY -0.06532 -0.15237 0.07638 0.07877 0.28788 26 1PZ 0.01235 -0.00255 0.00919 0.05746 0.00156 27 12 H 1S 0.11419 0.20701 0.07258 -0.00928 0.29294 28 13 H 1S 0.11927 0.19374 0.07564 -0.05127 0.27526 29 14 C 1S 0.27638 0.51243 -0.10379 -0.11772 -0.40874 30 1PX -0.04401 0.03600 0.02885 -0.04643 -0.02445 31 1PY 0.06534 0.15236 0.07634 -0.07860 0.28791 32 1PZ 0.01248 -0.00232 -0.00920 0.05742 -0.00117 33 15 H 1S 0.11925 0.19374 -0.07553 -0.05156 -0.27516 34 16 H 1S 0.11419 0.20701 -0.07263 -0.00946 -0.29295 6 7 8 9 10 O O O O O Eigenvalues -- -0.66018 -0.62068 -0.58881 -0.53648 -0.51498 1 1 C 1S 0.24293 -0.06156 -0.00836 -0.00396 0.03418 2 1PX 0.15744 0.02635 0.08337 0.25623 0.01416 3 1PY -0.12090 0.35130 -0.10186 -0.04826 -0.06083 4 1PZ 0.25214 0.15381 0.14824 0.28928 0.16349 5 2 H 1S 0.24341 0.15214 0.10034 0.23169 0.10886 6 3 H 1S 0.19259 -0.26350 0.06236 0.04101 0.04726 7 4 C 1S -0.27842 0.00399 0.02428 -0.01666 -0.01500 8 1PX 0.07032 0.12487 -0.19523 -0.16110 -0.14171 9 1PY 0.15741 0.30440 0.03838 0.28264 -0.01030 10 1PZ 0.12064 0.22959 -0.14337 -0.18518 -0.05978 11 5 H 1S -0.25537 -0.23897 0.14042 0.06010 0.08392 12 6 C 1S 0.27848 0.00388 0.02418 -0.01662 -0.01505 13 1PX -0.07022 0.12474 -0.19514 -0.16127 -0.14155 14 1PY 0.15721 -0.30438 -0.03845 -0.28265 0.01029 15 1PZ -0.12078 0.22989 -0.14317 -0.18522 -0.05966 16 7 H 1S 0.25536 -0.23910 0.14021 0.06026 0.08374 17 8 C 1S -0.24300 -0.06141 -0.00811 -0.00410 0.03425 18 1PX -0.15731 0.02617 0.08322 0.25618 0.01404 19 1PY -0.12112 -0.35118 0.10186 0.04847 0.06084 20 1PZ -0.25206 0.15419 0.14852 0.28926 0.16343 21 9 H 1S -0.24336 0.15227 0.10059 0.23156 0.10887 22 10 H 1S -0.19270 -0.26342 0.06240 0.04106 0.04722 23 11 C 1S 0.14549 -0.01533 -0.00418 -0.02418 0.01195 24 1PX 0.02395 -0.00362 0.18963 -0.12390 -0.09011 25 1PY 0.09896 -0.07497 0.04385 0.21094 -0.56038 26 1PZ -0.04221 0.13522 0.43514 -0.21043 -0.04548 27 12 H 1S 0.07821 0.02806 0.28161 -0.06056 -0.26122 28 13 H 1S 0.12313 -0.11316 -0.24434 0.20141 -0.17476 29 14 C 1S -0.14552 -0.01528 -0.00411 -0.02411 0.01195 30 1PX -0.02376 -0.00357 0.18970 -0.12404 -0.08976 31 1PY 0.09908 0.07473 -0.04471 -0.21054 0.56051 32 1PZ 0.04278 0.13518 0.43501 -0.21070 -0.04468 33 15 H 1S -0.12344 -0.11300 -0.24432 0.20142 -0.17464 34 16 H 1S -0.07806 0.02796 0.28162 -0.06046 -0.26131 11 12 13 14 15 O O O O O Eigenvalues -- -0.50736 -0.46089 -0.45559 -0.43930 -0.42893 1 1 C 1S 0.05115 0.04338 0.00048 0.00692 -0.00162 2 1PX -0.08031 -0.12541 0.30486 -0.04712 0.10980 3 1PY 0.48563 -0.05863 -0.02041 -0.32486 0.07103 4 1PZ 0.08433 -0.30956 -0.24078 -0.05873 0.20272 5 2 H 1S 0.16648 -0.22918 -0.07358 -0.17346 0.16819 6 3 H 1S -0.34104 0.08200 0.05810 0.27219 -0.06333 7 4 C 1S 0.05628 -0.07490 -0.02267 0.05019 0.02063 8 1PX 0.15823 0.24354 0.32298 -0.00675 -0.11396 9 1PY 0.01087 0.01921 0.12678 0.41669 0.00969 10 1PZ 0.22377 0.21313 -0.28167 0.16930 -0.12675 11 5 H 1S -0.15189 -0.27860 -0.03513 -0.22948 0.14127 12 6 C 1S -0.05630 0.07483 -0.02264 0.05032 -0.02050 13 1PX -0.15786 -0.24344 0.32313 -0.00756 0.11385 14 1PY 0.01079 0.01970 -0.12710 -0.41660 0.00849 15 1PZ -0.22410 -0.21344 -0.28124 0.16888 0.12733 16 7 H 1S 0.15191 0.27887 -0.03527 -0.22874 -0.14196 17 8 C 1S -0.05114 -0.04336 0.00062 0.00687 0.00166 18 1PX 0.08077 0.12513 0.30489 -0.04641 -0.10990 19 1PY 0.48554 -0.05873 0.01970 0.32458 0.07209 20 1PZ -0.08481 0.30980 -0.24043 -0.05805 -0.20301 21 9 H 1S -0.16654 0.22939 -0.07337 -0.17269 -0.16877 22 10 H 1S 0.34107 -0.08223 0.05783 0.27193 0.06428 23 11 C 1S -0.01514 -0.00448 -0.01986 0.00592 0.00380 24 1PX 0.00425 0.09507 -0.30363 0.14650 0.16898 25 1PY -0.00169 -0.00526 -0.05617 -0.06609 0.00298 26 1PZ -0.03426 0.24428 0.18572 -0.03300 0.39458 27 12 H 1S -0.02370 0.18083 -0.02457 0.00136 0.30068 28 13 H 1S 0.02050 -0.18394 -0.08782 -0.02616 -0.29136 29 14 C 1S 0.01508 0.00451 -0.01985 0.00593 -0.00381 30 1PX -0.00438 -0.09534 -0.30357 0.14695 -0.16889 31 1PY -0.00145 -0.00482 0.05609 0.06602 0.00364 32 1PZ 0.03469 -0.24424 0.18586 -0.03199 -0.39454 33 15 H 1S -0.02081 0.18396 -0.08782 -0.02688 0.29142 34 16 H 1S 0.02370 -0.18084 -0.02461 0.00211 -0.30057 16 17 18 19 20 O O V V V Eigenvalues -- -0.33489 -0.33319 0.01648 0.03777 0.09277 1 1 C 1S 0.05051 0.04395 0.05596 -0.01358 -0.03511 2 1PX 0.09692 0.46351 0.47212 0.07848 -0.34319 3 1PY 0.06109 0.13737 0.11963 0.00714 -0.08195 4 1PZ 0.00422 -0.28383 -0.30045 -0.05863 0.19318 5 2 H 1S 0.08844 0.01469 -0.01352 -0.05811 0.01310 6 3 H 1S -0.01798 -0.03230 -0.00605 -0.00013 -0.01824 7 4 C 1S -0.00575 -0.00039 0.00568 0.01570 -0.05106 8 1PX 0.29866 0.26532 -0.28488 -0.30653 0.32976 9 1PY 0.00732 0.03420 -0.04738 -0.00232 -0.00025 10 1PZ -0.24794 -0.27030 0.24010 0.24329 -0.29615 11 5 H 1S 0.01422 0.04234 0.02508 -0.00780 0.00437 12 6 C 1S -0.00578 0.00039 0.00572 -0.01572 0.05105 13 1PX 0.29920 -0.26499 -0.28501 0.30657 -0.32991 14 1PY -0.00765 0.03441 0.04761 -0.00258 0.00005 15 1PZ -0.24817 0.26989 0.23998 -0.24312 0.29598 16 7 H 1S 0.01421 -0.04241 0.02514 0.00786 -0.00441 17 8 C 1S 0.05060 -0.04386 0.05595 0.01356 0.03517 18 1PX 0.09751 -0.46349 0.47226 -0.07842 0.34323 19 1PY -0.06134 0.13768 -0.12005 0.00721 -0.08229 20 1PZ 0.00383 0.28349 -0.30007 0.05859 -0.19294 21 9 H 1S 0.08844 -0.01456 -0.01356 0.05813 -0.01314 22 10 H 1S -0.01801 0.03227 -0.00602 0.00012 0.01824 23 11 C 1S -0.06281 0.03895 -0.02806 -0.04769 -0.04228 24 1PX 0.52237 0.14612 0.14045 0.53143 0.33878 25 1PY -0.08367 0.03148 -0.02752 -0.04986 -0.03667 26 1PZ -0.19973 -0.08571 -0.05972 -0.21037 -0.13949 27 12 H 1S -0.01683 0.03252 -0.03887 0.03502 -0.00346 28 13 H 1S -0.02849 0.06527 -0.03278 0.02626 -0.00177 29 14 C 1S -0.06281 -0.03902 -0.02804 0.04774 0.04231 30 1PX 0.52248 -0.14533 0.14048 -0.53141 -0.33873 31 1PY 0.08359 0.03153 0.02751 -0.04986 -0.03665 32 1PZ -0.20002 0.08532 -0.05987 0.21044 0.13963 33 15 H 1S -0.02823 -0.06518 -0.03267 -0.02621 0.00178 34 16 H 1S -0.01693 -0.03266 -0.03896 -0.03511 0.00339 21 22 23 24 25 V V V V V Eigenvalues -- 0.17703 0.19505 0.20994 0.21517 0.21692 1 1 C 1S 0.01447 -0.10265 -0.02890 -0.04850 0.13828 2 1PX -0.09013 0.20205 0.01305 -0.01258 -0.12029 3 1PY 0.19057 -0.03400 -0.05280 -0.00287 0.42756 4 1PZ 0.00222 0.30658 -0.01216 -0.03899 0.01383 5 2 H 1S -0.08537 -0.25143 0.04093 0.07005 -0.23253 6 3 H 1S 0.24209 0.06720 -0.03242 0.02867 0.31686 7 4 C 1S 0.20723 0.02251 0.03533 0.02413 -0.24471 8 1PX -0.02167 0.27160 0.01047 -0.02544 -0.10841 9 1PY 0.58154 -0.03140 -0.02407 -0.01465 0.14677 10 1PZ -0.02655 0.29560 0.01192 -0.01409 -0.11100 11 5 H 1S 0.08389 0.35034 -0.02110 -0.05142 0.11283 12 6 C 1S -0.20724 0.02253 0.03535 -0.02373 -0.24460 13 1PX 0.02184 0.27145 0.01030 0.02546 -0.10815 14 1PY 0.58155 0.03153 0.02397 -0.01440 -0.14673 15 1PZ 0.02620 0.29575 0.01184 0.01412 -0.11077 16 7 H 1S -0.08393 0.35031 -0.02122 0.05103 0.11299 17 8 C 1S -0.01444 -0.10265 -0.02891 0.04840 0.13825 18 1PX 0.09024 0.20195 0.01300 0.01270 -0.12031 19 1PY 0.19051 0.03414 0.05286 -0.00226 -0.42749 20 1PZ -0.00235 0.30671 -0.01247 0.03893 0.01445 21 9 H 1S 0.08537 -0.25148 0.04120 -0.06975 -0.23290 22 10 H 1S -0.24211 0.06719 -0.03243 -0.02918 0.31693 23 11 C 1S -0.00525 0.00801 -0.02466 -0.11648 0.01818 24 1PX -0.00045 -0.00544 -0.16574 0.06165 -0.00852 25 1PY 0.00731 0.00594 -0.02186 0.60601 0.01724 26 1PZ -0.00085 -0.00445 -0.39841 -0.01273 -0.05522 27 12 H 1S -0.00402 0.00206 0.41225 -0.22972 0.03673 28 13 H 1S -0.00008 -0.01418 -0.36552 -0.21981 -0.07485 29 14 C 1S 0.00526 0.00797 -0.02504 0.11636 0.01823 30 1PX 0.00045 -0.00549 -0.16584 -0.06158 -0.00863 31 1PY 0.00730 -0.00574 0.02126 0.60614 -0.01652 32 1PZ 0.00082 -0.00449 -0.39831 0.01291 -0.05532 33 15 H 1S 0.00003 -0.01410 -0.36595 0.21913 -0.07463 34 16 H 1S 0.00405 0.00220 0.41181 0.23063 0.03705 26 27 28 29 30 V V V V V Eigenvalues -- 0.21982 0.22190 0.22881 0.23615 0.23708 1 1 C 1S 0.19615 0.14813 0.41663 0.19824 0.06323 2 1PX -0.25134 0.01691 0.05281 0.04024 0.00326 3 1PY 0.07931 0.15086 -0.10773 -0.36704 -0.05582 4 1PZ -0.34913 0.11276 0.13252 -0.02016 0.01813 5 2 H 1S 0.21517 -0.28582 -0.33429 -0.01879 -0.03271 6 3 H 1S -0.09076 0.03991 -0.36863 -0.44738 -0.07169 7 4 C 1S -0.32754 -0.35315 -0.02002 0.09658 0.05911 8 1PX -0.24208 0.11681 -0.07672 0.07545 -0.03183 9 1PY 0.09382 -0.03419 0.04182 0.25833 0.02443 10 1PZ -0.19567 0.16495 -0.10053 0.11121 -0.05135 11 5 H 1S 0.04175 0.42051 -0.06113 0.13805 -0.07349 12 6 C 1S 0.32774 0.35300 -0.01994 -0.09638 -0.05970 13 1PX 0.24214 -0.11678 -0.07674 -0.07536 0.03194 14 1PY 0.09396 -0.03434 -0.04192 0.25846 0.02395 15 1PZ 0.19572 -0.16497 -0.10066 -0.11148 0.05153 16 7 H 1S -0.04189 -0.42038 -0.06125 -0.13833 0.07424 17 8 C 1S -0.19624 -0.14813 0.41669 -0.19825 -0.06286 18 1PX 0.25124 -0.01683 0.05273 -0.04030 -0.00353 19 1PY 0.07981 0.15063 0.10787 -0.36707 -0.05554 20 1PZ 0.34918 -0.11296 0.13244 0.02055 -0.01844 21 9 H 1S -0.21495 0.28583 -0.33425 0.01864 0.03284 22 10 H 1S 0.09046 -0.03977 -0.36870 0.44744 0.07118 23 11 C 1S 0.00451 -0.07270 0.08836 0.05077 -0.50395 24 1PX -0.01656 -0.01526 0.00928 0.01446 -0.09621 25 1PY -0.01933 0.09768 0.06181 0.02656 0.13423 26 1PZ -0.00199 -0.01585 -0.01674 0.02138 -0.07828 27 12 H 1S 0.01194 0.01321 -0.06110 -0.07092 0.37204 28 13 H 1S 0.00479 -0.00873 -0.09589 -0.03401 0.21743 29 14 C 1S -0.00448 0.07271 0.08803 -0.05084 0.50409 30 1PX 0.01650 0.01535 0.00927 -0.01449 0.09634 31 1PY -0.01938 0.09764 -0.06199 0.02667 0.13394 32 1PZ 0.00183 0.01603 -0.01676 -0.02138 0.07830 33 15 H 1S -0.00493 0.00875 -0.09568 0.03403 -0.21769 34 16 H 1S -0.01187 -0.01325 -0.06106 0.07105 -0.37206 31 32 33 34 V V V V Eigenvalues -- 0.23880 0.24631 0.24633 0.24903 1 1 C 1S 0.10532 0.00198 0.08932 -0.32297 2 1PX -0.14505 0.00865 0.03512 -0.03678 3 1PY -0.13541 -0.00892 0.02032 -0.10638 4 1PZ -0.23994 0.00386 0.04869 -0.16155 5 2 H 1S 0.17798 -0.00125 -0.11746 0.39348 6 3 H 1S -0.19832 -0.01351 -0.04646 0.10271 7 4 C 1S -0.30684 0.01047 0.00483 -0.03676 8 1PX 0.05358 0.00302 -0.03509 0.19320 9 1PY 0.24600 0.00821 -0.00748 0.04729 10 1PZ 0.11572 0.00742 -0.02647 0.25952 11 5 H 1S 0.38213 -0.00125 -0.03705 0.26089 12 6 C 1S -0.30688 -0.00910 0.00700 0.03670 13 1PX 0.05336 -0.01046 -0.03346 -0.19309 14 1PY -0.24583 0.00970 0.00548 0.04717 15 1PZ 0.11584 -0.01292 -0.02409 -0.25960 16 7 H 1S 0.38205 -0.00680 -0.03629 -0.26083 17 8 C 1S 0.10528 0.01706 0.08751 0.32300 18 1PX -0.14488 -0.00090 0.03615 0.03660 19 1PY 0.13518 -0.01317 -0.01776 -0.10624 20 1PZ -0.24007 0.00673 0.04839 0.16162 21 9 H 1S 0.17795 -0.02396 -0.11477 -0.39346 22 10 H 1S -0.19814 0.00347 -0.04834 -0.10277 23 11 C 1S -0.03499 0.07663 -0.37251 -0.07790 24 1PX -0.00092 -0.17049 -0.01550 0.00321 25 1PY -0.02620 -0.05034 -0.27854 -0.01494 26 1PZ 0.00004 -0.44438 0.08640 -0.00566 27 12 H 1S 0.03382 0.30818 0.30562 0.07321 28 13 H 1S 0.03158 -0.37980 0.42032 0.05995 29 14 C 1S -0.03601 -0.15475 -0.34720 0.07770 30 1PX -0.00105 0.16331 -0.05150 -0.00324 31 1PY 0.02606 0.00973 0.28285 -0.01481 32 1PZ 0.00009 0.45258 -0.01041 0.00562 33 15 H 1S 0.03221 0.46115 0.32892 -0.05977 34 16 H 1S 0.03452 -0.23544 0.36444 -0.07301 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12343 2 1PX 0.03580 0.99569 3 1PY -0.03027 0.00959 1.09442 4 1PZ 0.03647 0.02789 0.04693 1.06832 5 2 H 1S 0.55324 0.30554 0.32452 0.67515 0.84730 6 3 H 1S 0.55331 0.06945 -0.80715 -0.09367 -0.00584 7 4 C 1S 0.31090 -0.32479 0.26648 -0.28191 0.00243 8 1PX 0.34939 0.31156 0.34253 -0.57902 -0.02574 9 1PY -0.24846 0.29620 -0.06664 0.18790 0.00705 10 1PZ 0.27244 -0.66732 0.14014 0.10944 -0.00351 11 5 H 1S -0.01144 0.01576 -0.00538 0.01969 0.08343 12 6 C 1S -0.00311 0.00167 -0.01545 -0.00846 -0.01852 13 1PX 0.00457 0.00658 0.01667 0.00895 0.02417 14 1PY 0.00879 -0.02525 0.01930 0.00056 0.02284 15 1PZ -0.01411 0.01298 -0.00141 -0.00732 -0.02008 16 7 H 1S 0.03893 -0.05108 0.02675 -0.02018 0.00782 17 8 C 1S -0.02833 -0.03013 -0.02325 0.01033 0.00370 18 1PX -0.03016 -0.20965 -0.05827 0.12492 -0.00015 19 1PY 0.02328 0.05842 0.01993 -0.03559 -0.01564 20 1PZ 0.01032 0.12468 0.03542 -0.11668 0.00280 21 9 H 1S 0.00370 -0.00016 0.01563 0.00279 0.04748 22 10 H 1S 0.01150 0.01133 0.00778 -0.00089 -0.00068 23 11 C 1S -0.00405 0.00642 -0.00409 -0.01103 -0.00430 24 1PX 0.03559 0.01713 0.01140 0.01708 0.04743 25 1PY -0.00163 0.01670 0.00687 -0.01123 -0.00564 26 1PZ -0.01520 -0.00658 -0.00467 -0.00956 -0.01615 27 12 H 1S 0.00471 0.02325 0.00896 -0.01512 0.00513 28 13 H 1S 0.00469 0.02210 0.00835 -0.01320 0.00213 29 14 C 1S -0.00263 0.06285 0.02875 -0.04489 0.00595 30 1PX -0.08675 -0.27114 -0.09368 0.15147 -0.02873 31 1PY -0.00661 -0.05202 -0.00782 0.03377 0.00125 32 1PZ 0.02555 0.11541 0.03293 -0.07186 0.01786 33 15 H 1S 0.00805 0.01887 0.00302 -0.01473 -0.00233 34 16 H 1S -0.00036 0.02919 0.00027 -0.01669 0.01302 6 7 8 9 10 6 3 H 1S 0.86202 7 4 C 1S -0.01372 1.10218 8 1PX -0.01518 -0.05188 1.00624 9 1PY 0.00096 -0.02425 0.02278 0.98862 10 1PZ -0.00311 -0.03832 0.01119 0.02538 1.04522 11 5 H 1S -0.02074 0.56706 -0.41501 -0.36379 -0.58295 12 6 C 1S 0.05087 0.27284 -0.01310 0.48054 0.03057 13 1PX -0.00343 -0.01330 0.28702 -0.01907 -0.16642 14 1PY -0.07271 -0.48051 0.01858 -0.66087 -0.02568 15 1PZ 0.01017 0.03085 -0.16634 0.02626 0.22815 16 7 H 1S -0.01298 -0.02072 0.00714 -0.02231 -0.00954 17 8 C 1S 0.01150 -0.00311 0.00457 -0.00880 -0.01411 18 1PX 0.01135 0.00170 0.00657 0.02526 0.01294 19 1PY -0.00779 0.01544 -0.01664 0.01930 0.00139 20 1PZ -0.00089 -0.00848 0.00900 -0.00056 -0.00732 21 9 H 1S -0.00068 -0.01851 0.02417 -0.02286 -0.02008 22 10 H 1S 0.00396 0.05087 -0.00340 0.07272 0.01013 23 11 C 1S 0.00765 -0.00471 -0.02316 -0.00329 0.01613 24 1PX 0.00338 0.01202 0.17755 0.01369 -0.13080 25 1PY -0.01040 -0.00006 -0.01876 -0.00352 0.01439 26 1PZ -0.00128 -0.00463 -0.07000 -0.00677 0.05028 27 12 H 1S -0.00124 0.00165 0.00334 0.00180 -0.00222 28 13 H 1S -0.00155 0.00152 0.00039 -0.00105 0.00103 29 14 C 1S -0.00387 -0.00194 -0.02379 -0.00339 0.02574 30 1PX -0.00269 0.00066 -0.00998 -0.00012 0.00721 31 1PY -0.00071 0.00067 0.02505 0.00496 -0.02192 32 1PZ 0.00205 0.00645 -0.00057 -0.00721 0.00398 33 15 H 1S 0.00772 0.00157 -0.02373 -0.00369 0.01632 34 16 H 1S 0.00769 0.00592 -0.03075 -0.00557 0.02775 11 12 13 14 15 11 5 H 1S 0.86294 12 6 C 1S -0.02072 1.10218 13 1PX 0.00713 -0.05186 1.00623 14 1PY 0.02231 0.02425 -0.02277 0.98861 15 1PZ -0.00953 -0.03835 0.01117 -0.02536 1.04527 16 7 H 1S -0.01353 0.56706 -0.41461 0.36360 -0.58334 17 8 C 1S 0.03894 0.31090 0.34942 0.24848 0.27241 18 1PX -0.05101 -0.32480 0.31187 -0.29668 -0.66711 19 1PY -0.02676 -0.26652 -0.34305 -0.06657 -0.13985 20 1PZ -0.02024 -0.28188 -0.57876 -0.18771 0.10906 21 9 H 1S 0.00782 0.00244 -0.02576 -0.00704 -0.00350 22 10 H 1S -0.01298 -0.01371 -0.01517 -0.00095 -0.00311 23 11 C 1S 0.00264 -0.00193 -0.02383 0.00341 0.02573 24 1PX -0.00188 0.00067 -0.00990 0.00012 0.00717 25 1PY -0.00049 -0.00068 -0.02510 0.00497 0.02192 26 1PZ 0.00079 0.00644 -0.00052 0.00721 0.00392 27 12 H 1S 0.00130 0.00593 -0.03067 0.00560 0.02768 28 13 H 1S 0.00223 0.00157 -0.02385 0.00373 0.01640 29 14 C 1S 0.00108 -0.00472 -0.02318 0.00330 0.01612 30 1PX -0.01591 0.01199 0.17755 -0.01383 -0.13071 31 1PY 0.00096 0.00005 0.01877 -0.00355 -0.01440 32 1PZ 0.00417 -0.00463 -0.07005 0.00683 0.05028 33 15 H 1S 0.00708 0.00152 0.00042 0.00105 0.00101 34 16 H 1S 0.00038 0.00166 0.00332 -0.00181 -0.00221 16 17 18 19 20 16 7 H 1S 0.86294 17 8 C 1S -0.01144 1.12342 18 1PX 0.01575 0.03580 0.99564 19 1PY 0.00539 0.03027 -0.00952 1.09437 20 1PZ 0.01969 0.03645 0.02784 -0.04695 1.06841 21 9 H 1S 0.08343 0.55324 0.30500 -0.32419 0.67555 22 10 H 1S -0.02075 0.55331 0.06986 0.80706 -0.09418 23 11 C 1S 0.00109 -0.00264 0.06286 -0.02882 -0.04483 24 1PX -0.01595 -0.08676 -0.27126 0.09394 0.15123 25 1PY -0.00095 0.00662 0.05208 -0.00789 -0.03372 26 1PZ 0.00417 0.02553 0.11529 -0.03293 -0.07169 27 12 H 1S 0.00038 -0.00038 0.02912 -0.00030 -0.01664 28 13 H 1S 0.00708 0.00808 0.01900 -0.00302 -0.01485 29 14 C 1S 0.00264 -0.00403 0.00642 0.00408 -0.01098 30 1PX -0.00187 0.03559 0.01713 -0.01141 0.01711 31 1PY 0.00049 0.00164 -0.01670 0.00689 0.01123 32 1PZ 0.00080 -0.01518 -0.00652 0.00466 -0.00960 33 15 H 1S 0.00224 0.00467 0.02203 -0.00833 -0.01315 34 16 H 1S 0.00131 0.00473 0.02334 -0.00901 -0.01514 21 22 23 24 25 21 9 H 1S 0.84731 22 10 H 1S -0.00584 0.86202 23 11 C 1S 0.00595 -0.00388 1.11794 24 1PX -0.02873 -0.00268 0.00667 1.02466 25 1PY -0.00122 0.00071 0.06215 0.00447 1.02762 26 1PZ 0.01784 0.00209 -0.00456 0.03867 -0.00633 27 12 H 1S 0.01305 0.00767 0.55529 0.33138 0.41089 28 13 H 1S -0.00237 0.00776 0.55537 -0.18531 0.41041 29 14 C 1S -0.00431 0.00764 0.31463 -0.05896 -0.50306 30 1PX 0.04747 0.00339 -0.05853 0.78119 -0.04335 31 1PY 0.00564 0.01040 0.50308 0.04279 -0.62940 32 1PZ -0.01621 -0.00127 0.02411 -0.26556 0.01587 33 15 H 1S 0.00213 -0.00154 -0.00557 0.01298 0.01299 34 16 H 1S 0.00510 -0.00125 -0.00716 0.01292 0.01645 26 27 28 29 30 26 1PZ 1.11733 27 12 H 1S 0.61745 0.86157 28 13 H 1S -0.67609 -0.01041 0.85453 29 14 C 1S 0.02332 -0.00714 -0.00558 1.11795 30 1PX -0.26546 0.01286 0.01297 0.00659 1.02462 31 1PY -0.01704 -0.01643 -0.01301 -0.06216 -0.00452 32 1PZ 0.21437 -0.01723 0.00500 -0.00464 0.03875 33 15 H 1S 0.00503 0.08354 -0.02577 0.55534 -0.18576 34 16 H 1S -0.01721 -0.02602 0.08352 0.55533 0.33130 31 32 33 34 31 1PY 1.02760 32 1PZ 0.00618 1.11727 33 15 H 1S -0.40916 -0.67676 0.85455 34 16 H 1S -0.41212 0.61662 -0.01042 0.86155 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12343 2 1PX 0.00000 0.99569 3 1PY 0.00000 0.00000 1.09442 4 1PZ 0.00000 0.00000 0.00000 1.06832 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.84730 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.86202 7 4 C 1S 0.00000 1.10218 8 1PX 0.00000 0.00000 1.00624 9 1PY 0.00000 0.00000 0.00000 0.98862 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.04522 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.86294 12 6 C 1S 0.00000 1.10218 13 1PX 0.00000 0.00000 1.00623 14 1PY 0.00000 0.00000 0.00000 0.98861 15 1PZ 0.00000 0.00000 0.00000 0.00000 1.04527 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.86294 17 8 C 1S 0.00000 1.12342 18 1PX 0.00000 0.00000 0.99564 19 1PY 0.00000 0.00000 0.00000 1.09437 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.06841 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.84731 22 10 H 1S 0.00000 0.86202 23 11 C 1S 0.00000 0.00000 1.11794 24 1PX 0.00000 0.00000 0.00000 1.02466 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02762 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.11733 27 12 H 1S 0.00000 0.86157 28 13 H 1S 0.00000 0.00000 0.85453 29 14 C 1S 0.00000 0.00000 0.00000 1.11795 30 1PX 0.00000 0.00000 0.00000 0.00000 1.02462 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PY 1.02760 32 1PZ 0.00000 1.11727 33 15 H 1S 0.00000 0.00000 0.85455 34 16 H 1S 0.00000 0.00000 0.00000 0.86155 Gross orbital populations: 1 1 1 C 1S 1.12343 2 1PX 0.99569 3 1PY 1.09442 4 1PZ 1.06832 5 2 H 1S 0.84730 6 3 H 1S 0.86202 7 4 C 1S 1.10218 8 1PX 1.00624 9 1PY 0.98862 10 1PZ 1.04522 11 5 H 1S 0.86294 12 6 C 1S 1.10218 13 1PX 1.00623 14 1PY 0.98861 15 1PZ 1.04527 16 7 H 1S 0.86294 17 8 C 1S 1.12342 18 1PX 0.99564 19 1PY 1.09437 20 1PZ 1.06841 21 9 H 1S 0.84731 22 10 H 1S 0.86202 23 11 C 1S 1.11794 24 1PX 1.02466 25 1PY 1.02762 26 1PZ 1.11733 27 12 H 1S 0.86157 28 13 H 1S 0.85453 29 14 C 1S 1.11795 30 1PX 1.02462 31 1PY 1.02760 32 1PZ 1.11727 33 15 H 1S 0.85455 34 16 H 1S 0.86155 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.281859 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.847304 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.862023 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142257 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862945 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.142286 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862942 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.281853 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847313 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862023 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.287545 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861570 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.854531 0.000000 0.000000 0.000000 14 C 0.000000 4.287443 0.000000 0.000000 15 H 0.000000 0.000000 0.854555 0.000000 16 H 0.000000 0.000000 0.000000 0.861552 Mulliken charges: 1 1 C -0.281859 2 H 0.152696 3 H 0.137977 4 C -0.142257 5 H 0.137055 6 C -0.142286 7 H 0.137058 8 C -0.281853 9 H 0.152687 10 H 0.137977 11 C -0.287545 12 H 0.138430 13 H 0.145469 14 C -0.287443 15 H 0.145445 16 H 0.138448 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008814 4 C -0.005202 6 C -0.005227 8 C 0.008810 11 C -0.003645 14 C -0.003550 APT charges: 1 1 C -0.281859 2 H 0.152696 3 H 0.137977 4 C -0.142257 5 H 0.137055 6 C -0.142286 7 H 0.137058 8 C -0.281853 9 H 0.152687 10 H 0.137977 11 C -0.287545 12 H 0.138430 13 H 0.145469 14 C -0.287443 15 H 0.145445 16 H 0.138448 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.008814 4 C -0.005202 6 C -0.005227 8 C 0.008810 11 C -0.003645 14 C -0.003550 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3247 Y= -0.0001 Z= 0.1338 Tot= 0.3512 N-N= 1.436585662442D+02 E-N=-2.452974719678D+02 KE=-2.102497111885D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.058830 -1.073958 2 O -0.957628 -0.974472 3 O -0.933215 -0.943647 4 O -0.805236 -0.816561 5 O -0.752471 -0.778545 6 O -0.660179 -0.681520 7 O -0.620677 -0.612366 8 O -0.588807 -0.586245 9 O -0.536477 -0.502114 10 O -0.514984 -0.490694 11 O -0.507362 -0.505149 12 O -0.460891 -0.479792 13 O -0.455587 -0.447700 14 O -0.439303 -0.447062 15 O -0.428927 -0.459547 16 O -0.334895 -0.355335 17 O -0.333190 -0.357779 18 V 0.016478 -0.262433 19 V 0.037767 -0.252365 20 V 0.092768 -0.219692 21 V 0.177033 -0.175515 22 V 0.195054 -0.200755 23 V 0.209937 -0.237606 24 V 0.215173 -0.160422 25 V 0.216915 -0.197613 26 V 0.219816 -0.165821 27 V 0.221903 -0.242332 28 V 0.228812 -0.244886 29 V 0.236145 -0.196224 30 V 0.237081 -0.235512 31 V 0.238798 -0.203464 32 V 0.246312 -0.200675 33 V 0.246330 -0.226942 34 V 0.249025 -0.209112 Total kinetic energy from orbitals=-2.102497111885D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 40.123 0.008 57.006 12.431 0.005 25.936 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.017546543 0.006848104 0.007045974 2 1 0.000018740 -0.000007105 -0.000001918 3 1 0.000000719 -0.000003228 -0.000007587 4 6 0.000005726 -0.000000160 -0.000006906 5 1 -0.000004980 -0.000000461 0.000002779 6 6 0.000004678 0.000001178 -0.000012315 7 1 -0.000003495 -0.000000411 0.000003663 8 6 0.017558743 -0.006860267 0.007049136 9 1 0.000005653 0.000015227 -0.000011661 10 1 0.000005791 -0.000000190 -0.000003933 11 6 -0.017562135 0.006840905 -0.006992639 12 1 -0.000008439 0.000000867 -0.000017034 13 1 -0.000002426 0.000000318 -0.000018163 14 6 -0.017570903 -0.006843321 -0.007020906 15 1 0.000009700 0.000007815 0.000005156 16 1 -0.000003916 0.000000730 -0.000013647 ------------------------------------------------------------------- Cartesian Forces: Max 0.017570903 RMS 0.005806737 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016403804 RMS 0.002503750 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01856 0.00170 0.00617 0.00858 0.01025 Eigenvalues --- 0.01186 0.01319 0.01502 0.01624 0.01875 Eigenvalues --- 0.02111 0.02331 0.02541 0.02658 0.03109 Eigenvalues --- 0.03414 0.04036 0.04275 0.04507 0.05448 Eigenvalues --- 0.05859 0.06010 0.06628 0.08080 0.09175 Eigenvalues --- 0.10757 0.10971 0.12154 0.21798 0.22662 Eigenvalues --- 0.25027 0.26079 0.26441 0.27076 0.27234 Eigenvalues --- 0.27331 0.27687 0.27911 0.40330 0.60241 Eigenvalues --- 0.61687 0.69342 Eigenvectors required to have negative eigenvalues: R4 R12 D2 D17 D1 1 0.52826 0.49337 -0.24581 0.21670 -0.19442 D42 D47 D20 A17 D23 1 -0.18010 0.17584 0.16942 0.15787 -0.13551 RFO step: Lambda0=1.326739449D-02 Lambda=-3.67279349D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.647 Iteration 1 RMS(Cart)= 0.02573350 RMS(Int)= 0.00145575 Iteration 2 RMS(Cart)= 0.00113053 RMS(Int)= 0.00086071 Iteration 3 RMS(Cart)= 0.00000161 RMS(Int)= 0.00086071 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00086071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05037 -0.00078 0.00000 -0.00006 0.00043 2.05080 R2 2.04458 0.00000 0.00000 0.00124 0.00124 2.04582 R3 2.56505 0.00045 0.00000 0.02427 0.02441 2.58946 R4 4.15742 0.01640 0.00000 -0.15330 -0.15319 4.00423 R5 4.37599 0.00342 0.00000 -0.00180 -0.00209 4.37389 R6 2.06012 0.00000 0.00000 -0.00108 -0.00108 2.05903 R7 2.71996 0.00109 0.00000 -0.03310 -0.03290 2.68706 R8 2.06012 0.00000 0.00000 -0.00106 -0.00106 2.05906 R9 2.56504 0.00069 0.00000 0.02449 0.02456 2.58960 R10 2.05037 -0.00005 0.00000 -0.00007 0.00054 2.05091 R11 2.04458 0.00000 0.00000 0.00122 0.00122 2.04580 R12 4.15740 0.01476 0.00000 -0.15551 -0.15584 4.00156 R13 4.37632 0.00365 0.00000 -0.00988 -0.00997 4.36635 R14 4.15245 0.00189 0.00000 0.07502 0.07490 4.22736 R15 2.04565 -0.00120 0.00000 0.00005 0.00016 2.04582 R16 2.04652 0.00001 0.00000 0.00118 0.00118 2.04770 R17 2.56430 -0.00109 0.00000 0.02830 0.02809 2.59239 R18 2.04658 0.00000 0.00000 0.00101 0.00101 2.04758 R19 2.04564 -0.00001 0.00000 0.00070 0.00070 2.04634 A1 1.97684 -0.00022 0.00000 -0.00145 -0.00334 1.97350 A2 2.14623 0.00089 0.00000 -0.00964 -0.01172 2.13451 A3 2.12727 -0.00003 0.00000 -0.01237 -0.01278 2.11448 A4 1.78900 -0.00037 0.00000 -0.01430 -0.01441 1.77460 A5 1.71997 0.00324 0.00000 0.03123 0.03151 1.75148 A6 2.11031 0.00001 0.00000 -0.00778 -0.00766 2.10265 A7 2.11871 -0.00005 0.00000 -0.01306 -0.01354 2.10517 A8 2.04140 0.00012 0.00000 0.01728 0.01741 2.05880 A9 2.04136 -0.00001 0.00000 0.01722 0.01737 2.05873 A10 2.11874 0.00022 0.00000 -0.01287 -0.01343 2.10531 A11 2.11030 -0.00012 0.00000 -0.00787 -0.00770 2.10261 A12 2.14620 0.00041 0.00000 -0.01065 -0.01367 2.13253 A13 2.12727 -0.00023 0.00000 -0.01372 -0.01419 2.11308 A14 1.72021 0.00311 0.00000 0.03268 0.03299 1.75320 A15 1.97682 0.00020 0.00000 0.00036 -0.00076 1.97606 A16 1.78873 -0.00001 0.00000 -0.01068 -0.01091 1.77782 A17 1.50590 0.00489 0.00000 -0.06311 -0.06277 1.44313 A18 1.50454 -0.00097 0.00000 0.04603 0.04617 1.55071 A19 1.50410 0.00073 0.00000 0.06087 0.06183 1.56593 A20 1.91800 -0.00049 0.00000 0.00263 0.00248 1.92048 A21 1.97396 -0.00012 0.00000 0.06572 0.06564 2.03960 A22 1.72581 0.00040 0.00000 -0.00053 0.00023 1.72604 A23 1.99265 -0.00027 0.00000 0.00055 -0.00313 1.98952 A24 2.13103 0.00118 0.00000 -0.01231 -0.01324 2.11779 A25 2.12714 -0.00072 0.00000 -0.01718 -0.01926 2.10788 A26 1.91768 -0.00142 0.00000 0.00050 0.00012 1.91780 A27 1.50525 0.00099 0.00000 0.06378 0.06485 1.57010 A28 1.50402 0.00026 0.00000 0.04903 0.04958 1.55360 A29 1.72456 -0.00010 0.00000 -0.00354 -0.00243 1.72213 A30 1.97537 -0.00014 0.00000 0.06820 0.06798 2.04335 A31 1.22384 0.00037 0.00000 0.04571 0.04559 1.26943 A32 2.12694 -0.00065 0.00000 -0.01709 -0.01922 2.10773 A33 2.13112 0.00075 0.00000 -0.01330 -0.01478 2.11634 A34 1.99269 -0.00002 0.00000 0.00045 -0.00312 1.98957 D1 -2.86822 -0.00261 0.00000 0.09809 0.09804 -2.77018 D2 0.44960 -0.00314 0.00000 0.12070 0.12032 0.56991 D3 -0.01767 0.00010 0.00000 -0.00387 -0.00368 -0.02134 D4 -2.98303 -0.00043 0.00000 0.01874 0.01859 -2.96444 D5 1.91209 0.00196 0.00000 -0.00399 -0.00418 1.90791 D6 -1.05328 0.00143 0.00000 0.01862 0.01809 -1.03519 D7 3.10014 -0.00051 0.00000 -0.00808 -0.00855 3.09159 D8 0.96029 0.00002 0.00000 -0.01449 -0.01430 0.94599 D9 -1.03919 0.00017 0.00000 -0.00331 -0.00447 -1.04366 D10 0.91010 -0.00158 0.00000 -0.00167 -0.00157 0.90853 D11 -1.22975 -0.00104 0.00000 -0.00808 -0.00732 -1.23707 D12 3.05395 -0.00089 0.00000 0.00310 0.00252 3.05647 D13 2.97156 0.00050 0.00000 -0.02156 -0.02161 2.94995 D14 -0.00040 -0.00006 0.00000 0.00221 0.00220 0.00180 D15 -0.00046 0.00000 0.00000 0.00248 0.00245 0.00198 D16 -2.97242 -0.00056 0.00000 0.02625 0.02626 -2.94616 D17 -0.44996 0.00258 0.00000 -0.12135 -0.12095 -0.57091 D18 2.98285 0.00092 0.00000 -0.01738 -0.01744 2.96542 D19 1.05328 -0.00122 0.00000 -0.02225 -0.02175 1.03152 D20 2.86793 0.00198 0.00000 -0.09903 -0.09894 2.76900 D21 0.01756 0.00032 0.00000 0.00494 0.00458 0.02214 D22 -1.91202 -0.00182 0.00000 0.00007 0.00027 -1.91175 D23 2.06199 -0.00014 0.00000 0.07944 0.07909 2.14108 D24 -1.34820 0.00133 0.00000 -0.01843 -0.01889 -1.36709 D25 -3.05180 0.00056 0.00000 0.00141 0.00132 -3.05048 D26 1.23187 0.00081 0.00000 0.01193 0.01111 1.24298 D27 -0.90779 0.00138 0.00000 0.00644 0.00619 -0.90160 D28 1.04134 -0.00037 0.00000 0.00750 0.00797 1.04931 D29 -0.95817 -0.00012 0.00000 0.01802 0.01776 -0.94041 D30 -3.09783 0.00045 0.00000 0.01253 0.01283 -3.08500 D31 2.14022 0.00016 0.00000 0.01188 0.01350 2.15372 D32 -0.00135 0.00021 0.00000 -0.00238 -0.00234 -0.00370 D33 -0.45901 0.00086 0.00000 -0.00633 -0.00578 -0.46479 D34 1.71264 0.00020 0.00000 0.07069 0.07055 1.78319 D35 -1.71569 0.00052 0.00000 -0.05871 -0.05825 -1.77393 D36 0.45678 -0.00032 0.00000 0.00309 0.00251 0.45929 D37 -0.00088 0.00034 0.00000 -0.00085 -0.00093 -0.00180 D38 2.17077 -0.00033 0.00000 0.07617 0.07541 2.24617 D39 -1.25756 0.00000 0.00000 -0.05324 -0.05339 -1.31095 D40 1.71382 -0.00081 0.00000 0.05206 0.05162 1.76544 D41 1.25617 -0.00016 0.00000 0.04811 0.04819 1.30435 D42 -2.85537 -0.00082 0.00000 0.12514 0.12452 -2.73086 D43 -0.00051 -0.00050 0.00000 -0.00427 -0.00428 -0.00479 D44 -1.71420 -0.00005 0.00000 -0.07320 -0.07302 -1.78721 D45 -2.17185 0.00060 0.00000 -0.07715 -0.07645 -2.24830 D46 -0.00021 -0.00006 0.00000 -0.00013 -0.00012 -0.00033 D47 2.85466 0.00026 0.00000 -0.12953 -0.12892 2.72574 Item Value Threshold Converged? Maximum Force 0.016404 0.000450 NO RMS Force 0.002504 0.000300 NO Maximum Displacement 0.078070 0.001800 NO RMS Displacement 0.025898 0.001200 NO Predicted change in Energy= 5.285398D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.392729 1.408268 0.502973 2 1 0 0.065754 1.038633 1.469509 3 1 0 0.269935 2.478381 0.394293 4 6 0 1.264966 0.710621 -0.290859 5 1 0 1.838891 1.221733 -1.063249 6 6 0 1.264957 -0.711312 -0.291307 7 1 0 1.840433 -1.221885 -1.062918 8 6 0 0.391308 -1.409652 0.500487 9 1 0 0.064459 -1.039399 1.466896 10 1 0 0.270495 -2.479825 0.390305 11 6 0 -1.457310 -0.684901 -0.235251 12 1 0 -1.961468 -1.246256 0.541103 13 1 0 -1.304298 -1.241175 -1.152492 14 6 0 -1.456765 0.686929 -0.237960 15 1 0 -1.303007 1.239283 -1.157366 16 1 0 -1.964765 1.250542 0.534632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085235 0.000000 3 H 1.082604 1.808495 0.000000 4 C 1.370284 2.155133 2.141144 0.000000 5 H 2.139914 3.097161 2.482986 1.089593 0.000000 6 C 2.425754 2.756967 3.410903 1.421932 2.159156 7 H 3.386085 3.830485 4.275734 2.159124 2.443619 8 C 2.817921 2.653127 3.891376 2.425915 3.385994 9 H 2.651035 2.078034 3.683405 2.755629 3.829225 10 H 3.891645 3.685939 4.958208 3.410557 4.274835 11 C 2.889459 2.862953 3.658696 3.059634 3.896892 12 H 3.548267 3.192536 4.344380 3.864118 4.807042 13 H 3.555280 3.734897 4.325026 3.339616 3.994185 14 C 2.118947 2.314564 2.567204 2.722348 3.439253 15 H 2.379244 2.968879 2.533211 2.761305 3.143356 16 H 2.362977 2.245420 2.553658 3.376998 4.125755 6 7 8 9 10 6 C 0.000000 7 H 1.089606 0.000000 8 C 1.370358 2.139967 0.000000 9 H 2.154093 3.096344 1.085294 0.000000 10 H 2.140371 2.481728 1.082593 1.810062 0.000000 11 C 2.722972 3.442164 2.117536 2.310574 2.568732 12 H 3.374744 4.126492 2.358793 2.237021 2.554622 13 H 2.761062 3.146066 2.373985 2.962331 2.528725 14 C 3.060342 3.898159 2.890731 2.863715 3.661486 15 H 3.339059 3.993430 3.554720 3.734850 4.324692 16 H 3.868094 4.810884 3.553713 3.198546 4.351191 11 12 13 14 15 11 C 0.000000 12 H 1.082600 0.000000 13 H 1.083598 1.816636 0.000000 14 C 1.371833 2.144498 2.139440 0.000000 15 H 2.139296 3.081603 2.480463 1.083533 0.000000 16 H 2.143868 2.496809 3.080789 1.082877 1.816841 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 -0.376624 -1.409978 0.505799 2 1 0 -0.040946 -1.039046 1.468849 3 1 0 -0.250410 -2.479543 0.395654 4 6 0 -1.260261 -0.715992 -0.278578 5 1 0 -1.840195 -1.229478 -1.044881 6 6 0 -1.266351 0.705927 -0.278811 7 1 0 -1.852208 1.214111 -1.044163 8 6 0 -0.387307 1.407923 0.503727 9 1 0 -0.048585 1.038972 1.466538 10 1 0 -0.272265 2.478616 0.392425 11 6 0 1.456447 0.691183 -0.251797 12 1 0 1.966447 1.254612 0.519221 13 1 0 1.291277 1.246893 -1.167269 14 6 0 1.461753 -0.680637 -0.254708 15 1 0 1.300566 -1.233547 -1.172506 16 1 0 1.980377 -1.242148 0.512336 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4146067 3.8651123 2.4528351 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.1436639275 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\exercise 1\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.000023 -0.005442 -0.002044 Ang= 0.67 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.113033815407 A.U. after 15 cycles NFock= 14 Conv=0.38D-08 -V/T= 1.0054 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 0.001813350 0.005193449 0.004485928 2 1 0.000284901 -0.000309095 0.000493316 3 1 0.000251922 0.000200257 0.000097974 4 6 0.002046409 -0.006130245 -0.003135428 5 1 0.000383447 -0.000102281 0.000191121 6 6 0.002094849 0.006156810 -0.003274901 7 1 0.000346287 0.000107299 0.000160260 8 6 0.002274767 -0.004993029 0.004622995 9 1 0.000276757 0.000112414 0.000594748 10 1 0.000083265 -0.000175895 0.000188700 11 6 -0.005118081 -0.003611614 -0.002578664 12 1 -0.000301465 -0.000088678 0.000342433 13 1 0.000377086 -0.000336578 -0.000118843 14 6 -0.005350325 0.003449962 -0.002347872 15 1 0.000502223 0.000376897 -0.000043781 16 1 0.000034608 0.000150325 0.000322015 ------------------------------------------------------------------- Cartesian Forces: Max 0.006156810 RMS 0.002503405 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005610391 RMS 0.001175283 Search for a saddle point. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.04093 0.00170 0.00627 0.00859 0.01027 Eigenvalues --- 0.01209 0.01325 0.01506 0.01625 0.01875 Eigenvalues --- 0.02109 0.02325 0.02621 0.02683 0.03106 Eigenvalues --- 0.03413 0.04042 0.04286 0.04636 0.05443 Eigenvalues --- 0.05854 0.06097 0.06617 0.08059 0.09217 Eigenvalues --- 0.10752 0.10966 0.12149 0.21771 0.22642 Eigenvalues --- 0.25013 0.26079 0.26438 0.27072 0.27232 Eigenvalues --- 0.27326 0.27686 0.27910 0.40086 0.60233 Eigenvalues --- 0.61676 0.68934 Eigenvectors required to have negative eigenvalues: R4 R12 D2 D17 D1 1 0.54266 0.50549 -0.23546 0.20418 -0.19898 D20 D42 A17 D47 R13 1 0.17094 -0.16564 0.16522 0.16126 0.12556 RFO step: Lambda0=4.438603492D-04 Lambda=-4.99301786D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00974400 RMS(Int)= 0.00018595 Iteration 2 RMS(Cart)= 0.00013288 RMS(Int)= 0.00009948 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00009948 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05080 0.00000 0.00000 0.00087 0.00102 2.05182 R2 2.04582 0.00016 0.00000 -0.00069 -0.00069 2.04514 R3 2.58946 0.00501 0.00000 0.01878 0.01879 2.60825 R4 4.00423 0.00416 0.00000 -0.03478 -0.03478 3.96945 R5 4.37389 0.00144 0.00000 0.03032 0.03023 4.40412 R6 2.05903 0.00002 0.00000 0.00022 0.00022 2.05925 R7 2.68706 -0.00278 0.00000 -0.02466 -0.02463 2.66243 R8 2.05906 0.00002 0.00000 0.00017 0.00017 2.05923 R9 2.58960 0.00513 0.00000 0.01878 0.01879 2.60839 R10 2.05091 0.00014 0.00000 0.00050 0.00068 2.05159 R11 2.04580 0.00015 0.00000 -0.00056 -0.00056 2.04525 R12 4.00156 0.00371 0.00000 -0.03405 -0.03402 3.96754 R13 4.36635 0.00133 0.00000 0.04004 0.03987 4.40622 R14 4.22736 0.00084 0.00000 0.08123 0.08131 4.30866 R15 2.04582 0.00017 0.00000 0.00070 0.00068 2.04649 R16 2.04770 0.00033 0.00000 -0.00014 -0.00014 2.04756 R17 2.59239 0.00561 0.00000 0.02050 0.02047 2.61286 R18 2.04758 0.00030 0.00000 -0.00007 -0.00007 2.04751 R19 2.04634 0.00029 0.00000 0.00031 0.00031 2.04665 A1 1.97350 0.00002 0.00000 0.00369 0.00336 1.97686 A2 2.13451 -0.00001 0.00000 -0.00960 -0.00981 2.12470 A3 2.11448 0.00020 0.00000 -0.00555 -0.00562 2.10886 A4 1.77460 0.00019 0.00000 0.00722 0.00721 1.78181 A5 1.75148 0.00031 0.00000 -0.00647 -0.00649 1.74500 A6 2.10265 -0.00008 0.00000 -0.00655 -0.00657 2.09608 A7 2.10517 0.00056 0.00000 0.00031 0.00029 2.10546 A8 2.05880 -0.00037 0.00000 0.00801 0.00801 2.06681 A9 2.05873 -0.00037 0.00000 0.00807 0.00807 2.06680 A10 2.10531 0.00056 0.00000 0.00013 0.00011 2.10543 A11 2.10261 -0.00008 0.00000 -0.00650 -0.00652 2.09609 A12 2.13253 0.00009 0.00000 -0.00792 -0.00811 2.12442 A13 2.11308 0.00020 0.00000 -0.00459 -0.00466 2.10843 A14 1.75320 0.00033 0.00000 -0.00701 -0.00704 1.74616 A15 1.97606 -0.00009 0.00000 0.00126 0.00096 1.97702 A16 1.77782 0.00011 0.00000 0.00215 0.00212 1.77994 A17 1.44313 0.00114 0.00000 -0.03373 -0.03371 1.40942 A18 1.55071 -0.00020 0.00000 0.02032 0.02029 1.57101 A19 1.56593 0.00013 0.00000 0.01476 0.01492 1.58085 A20 1.92048 -0.00039 0.00000 -0.00218 -0.00219 1.91829 A21 2.03960 -0.00007 0.00000 0.01216 0.01207 2.05167 A22 1.72604 -0.00007 0.00000 -0.00369 -0.00357 1.72246 A23 1.98952 -0.00011 0.00000 0.00146 0.00115 1.99067 A24 2.11779 0.00040 0.00000 -0.00965 -0.00975 2.10804 A25 2.10788 -0.00011 0.00000 -0.00396 -0.00413 2.10374 A26 1.91780 -0.00052 0.00000 0.00177 0.00177 1.91956 A27 1.57010 0.00011 0.00000 0.01013 0.01026 1.58036 A28 1.55360 0.00008 0.00000 0.01577 0.01575 1.56935 A29 1.72213 -0.00018 0.00000 -0.00006 0.00000 1.72213 A30 2.04335 -0.00014 0.00000 0.00853 0.00847 2.05181 A31 1.26943 0.00012 0.00000 0.01749 0.01762 1.28705 A32 2.10773 -0.00009 0.00000 -0.00380 -0.00394 2.10379 A33 2.11634 0.00031 0.00000 -0.00829 -0.00838 2.10796 A34 1.98957 -0.00008 0.00000 0.00167 0.00148 1.99105 D1 -2.77018 -0.00059 0.00000 0.04136 0.04133 -2.72885 D2 0.56991 -0.00121 0.00000 0.02995 0.02993 0.59984 D3 -0.02134 0.00009 0.00000 0.00653 0.00654 -0.01481 D4 -2.96444 -0.00053 0.00000 -0.00488 -0.00486 -2.96930 D5 1.90791 0.00064 0.00000 0.00855 0.00853 1.91643 D6 -1.03519 0.00002 0.00000 -0.00287 -0.00287 -1.03806 D7 3.09159 -0.00025 0.00000 -0.00383 -0.00393 3.08766 D8 0.94599 -0.00008 0.00000 -0.00447 -0.00452 0.94147 D9 -1.04366 0.00001 0.00000 -0.00582 -0.00593 -1.04958 D10 0.90853 -0.00066 0.00000 0.00200 0.00201 0.91054 D11 -1.23707 -0.00049 0.00000 0.00136 0.00142 -1.23565 D12 3.05647 -0.00040 0.00000 0.00001 0.00001 3.05648 D13 2.94995 0.00061 0.00000 0.00639 0.00646 2.95641 D14 0.00180 0.00001 0.00000 -0.00276 -0.00275 -0.00095 D15 0.00198 -0.00002 0.00000 -0.00314 -0.00314 -0.00116 D16 -2.94616 -0.00062 0.00000 -0.01230 -0.01235 -2.95852 D17 -0.57091 0.00111 0.00000 -0.03046 -0.03045 -0.60136 D18 2.96542 0.00051 0.00000 0.00389 0.00388 2.96930 D19 1.03152 0.00005 0.00000 0.00818 0.00820 1.03973 D20 2.76900 0.00052 0.00000 -0.04148 -0.04145 2.72755 D21 0.02214 -0.00008 0.00000 -0.00713 -0.00712 0.01502 D22 -1.91175 -0.00054 0.00000 -0.00284 -0.00280 -1.91455 D23 2.14108 -0.00046 0.00000 0.01052 0.01056 2.15164 D24 -1.36709 0.00015 0.00000 -0.02240 -0.02240 -1.38949 D25 -3.05048 0.00031 0.00000 -0.00351 -0.00345 -3.05392 D26 1.24298 0.00042 0.00000 -0.00433 -0.00442 1.23856 D27 -0.90160 0.00058 0.00000 -0.00587 -0.00587 -0.90748 D28 1.04931 -0.00008 0.00000 0.00338 0.00353 1.05285 D29 -0.94041 0.00003 0.00000 0.00257 0.00256 -0.93785 D30 -3.08500 0.00019 0.00000 0.00102 0.00111 -3.08389 D31 2.15372 0.00018 0.00000 0.00408 0.00408 2.15780 D32 -0.00370 0.00006 0.00000 0.00167 0.00169 -0.00201 D33 -0.46479 0.00020 0.00000 0.00497 0.00520 -0.45959 D34 1.78319 -0.00021 0.00000 0.01383 0.01392 1.79711 D35 -1.77393 0.00017 0.00000 -0.01549 -0.01534 -1.78927 D36 0.45929 -0.00001 0.00000 -0.00313 -0.00335 0.45594 D37 -0.00180 0.00012 0.00000 0.00017 0.00016 -0.00165 D38 2.24617 -0.00028 0.00000 0.00902 0.00888 2.25505 D39 -1.31095 0.00009 0.00000 -0.02030 -0.02038 -1.33133 D40 1.76544 -0.00027 0.00000 0.02122 0.02108 1.78652 D41 1.30435 -0.00013 0.00000 0.02451 0.02458 1.32894 D42 -2.73086 -0.00053 0.00000 0.03337 0.03331 -2.69755 D43 -0.00479 -0.00016 0.00000 0.00405 0.00405 -0.00075 D44 -1.78721 0.00022 0.00000 -0.01355 -0.01362 -1.80084 D45 -2.24830 0.00036 0.00000 -0.01025 -0.01011 -2.25842 D46 -0.00033 -0.00004 0.00000 -0.00139 -0.00139 -0.00172 D47 2.72574 0.00033 0.00000 -0.03071 -0.03065 2.69508 Item Value Threshold Converged? Maximum Force 0.005610 0.000450 NO RMS Force 0.001175 0.000300 NO Maximum Displacement 0.042361 0.001800 NO RMS Displacement 0.009753 0.001200 NO Predicted change in Energy=-2.944003D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.382913 1.408062 0.504881 2 1 0 0.085073 1.042850 1.483051 3 1 0 0.268097 2.478580 0.395103 4 6 0 1.259071 0.704743 -0.296814 5 1 0 1.836434 1.223485 -1.061683 6 6 0 1.258314 -0.704154 -0.297611 7 1 0 1.834229 -1.222636 -1.063727 8 6 0 0.382098 -1.407434 0.504181 9 1 0 0.086875 -1.043458 1.483473 10 1 0 0.266313 -2.477758 0.392977 11 6 0 -1.447349 -0.691762 -0.236745 12 1 0 -1.974726 -1.244751 0.530637 13 1 0 -1.302506 -1.243367 -1.158036 14 6 0 -1.446235 0.690904 -0.238213 15 1 0 -1.298928 1.240345 -1.160375 16 1 0 -1.973358 1.246336 0.527696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085774 0.000000 3 H 1.082239 1.810649 0.000000 4 C 1.380226 2.158821 2.146456 0.000000 5 H 2.144975 3.094442 2.481365 1.089709 0.000000 6 C 2.423175 2.756679 3.404435 1.408898 2.152631 7 H 3.389310 3.831195 4.275506 2.152615 2.446122 8 C 2.815496 2.655240 3.889215 2.423214 3.389507 9 H 2.656169 2.086309 3.690819 2.756751 3.831163 10 H 3.889180 3.689958 4.956339 3.404364 4.275572 11 C 2.882556 2.883556 3.659652 3.046070 3.889977 12 H 3.549160 3.222263 4.348771 3.865571 4.811716 13 H 3.554716 3.758657 4.328039 3.331443 3.993443 14 C 2.100545 2.330562 2.556522 2.705975 3.426027 15 H 2.372720 2.990346 2.531463 2.752447 3.136960 16 H 2.361925 2.278431 2.561274 3.379606 4.128094 6 7 8 9 10 6 C 0.000000 7 H 1.089695 0.000000 8 C 1.380300 2.145034 0.000000 9 H 2.158625 3.094121 1.085655 0.000000 10 H 2.146311 2.481064 1.082297 1.810689 0.000000 11 C 2.706376 3.425563 2.099532 2.331670 2.554010 12 H 3.380945 4.129240 2.362580 2.280046 2.561545 13 H 2.754793 3.138221 2.372293 2.991306 2.527955 14 C 3.043732 3.886457 2.880447 2.884899 3.656726 15 H 3.326399 3.986513 3.550680 3.758476 4.322867 16 H 3.863839 4.808968 3.548411 3.225094 4.347776 11 12 13 14 15 11 C 0.000000 12 H 1.082958 0.000000 13 H 1.083523 1.817553 0.000000 14 C 1.382668 2.148766 2.146657 0.000000 15 H 2.146662 3.080897 2.483715 1.083498 0.000000 16 H 2.148786 2.491088 3.080641 1.083042 1.817822 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 -0.385759 -1.404859 0.508727 2 1 0 -0.073631 -1.042530 1.483509 3 1 0 -0.281434 -2.476292 0.397417 4 6 0 -1.264920 -0.693768 -0.282759 5 1 0 -1.855430 -1.207279 -1.041094 6 6 0 -1.252031 0.715070 -0.283266 7 1 0 -1.832167 1.238733 -1.042644 8 6 0 -0.360687 1.410526 0.508615 9 1 0 -0.057447 1.043716 1.484394 10 1 0 -0.236959 2.479847 0.396323 11 6 0 1.453944 0.679349 -0.253311 12 1 0 1.994796 1.227535 0.508116 13 1 0 1.303349 1.232467 -1.172770 14 6 0 1.440896 -0.703256 -0.255060 15 1 0 1.278339 -1.251121 -1.175595 16 1 0 1.971926 -1.263446 0.504661 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4090849 3.8938545 2.4689113 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.1906920316 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\exercise 1\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 -0.000125 -0.000378 0.006321 Ang= -0.73 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.112751120803 A.U. after 14 cycles NFock= 13 Conv=0.33D-08 -V/T= 1.0054 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 -0.005474785 0.000581547 0.000609317 2 1 0.000381936 0.000040499 0.000240210 3 1 0.000071133 0.000076453 0.000085226 4 6 0.002266138 -0.003264011 -0.002180470 5 1 0.000230184 0.000030279 0.000148519 6 6 0.002263143 0.003274595 -0.002174951 7 1 0.000243452 -0.000031139 0.000159958 8 6 -0.005464002 -0.000710151 0.000512708 9 1 0.000297929 0.000000167 0.000259097 10 1 0.000095436 -0.000089317 0.000125554 11 6 0.003239936 -0.005151702 0.001349130 12 1 -0.000381450 0.000007442 0.000008157 13 1 -0.000214552 0.000016826 -0.000231706 14 6 0.003069566 0.005248337 0.001361893 15 1 -0.000256087 -0.000012122 -0.000233660 16 1 -0.000367977 -0.000017704 -0.000038984 ------------------------------------------------------------------- Cartesian Forces: Max 0.005474785 RMS 0.001942832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004129636 RMS 0.000786976 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.07626 0.00177 0.00784 0.00908 0.01031 Eigenvalues --- 0.01283 0.01402 0.01522 0.01684 0.01899 Eigenvalues --- 0.02110 0.02379 0.02644 0.02856 0.03231 Eigenvalues --- 0.03411 0.04072 0.04285 0.04762 0.05446 Eigenvalues --- 0.05846 0.06247 0.06633 0.08054 0.09243 Eigenvalues --- 0.10753 0.10970 0.12148 0.21741 0.22619 Eigenvalues --- 0.24998 0.26078 0.26436 0.27069 0.27229 Eigenvalues --- 0.27315 0.27685 0.27907 0.39643 0.60229 Eigenvalues --- 0.61650 0.67914 Eigenvectors required to have negative eigenvalues: R4 R12 D2 D1 D17 1 0.54252 0.50016 -0.22887 -0.21130 0.19810 D20 A17 D42 D47 R7 1 0.18268 0.18116 -0.15642 0.14686 0.13330 RFO step: Lambda0=3.419363033D-04 Lambda=-9.93298239D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00488905 RMS(Int)= 0.00003714 Iteration 2 RMS(Cart)= 0.00002793 RMS(Int)= 0.00002122 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002122 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05182 0.00023 0.00000 -0.00039 -0.00037 2.05144 R2 2.04514 0.00006 0.00000 -0.00053 -0.00053 2.04460 R3 2.60825 0.00369 0.00000 -0.00161 -0.00161 2.60663 R4 3.96945 -0.00257 0.00000 0.02866 0.02866 3.99812 R5 4.40412 -0.00041 0.00000 0.00349 0.00348 4.40760 R6 2.05925 0.00003 0.00000 0.00005 0.00005 2.05931 R7 2.66243 -0.00145 0.00000 0.00418 0.00418 2.66661 R8 2.05923 0.00003 0.00000 0.00008 0.00008 2.05931 R9 2.60839 0.00366 0.00000 -0.00178 -0.00178 2.60661 R10 2.05159 0.00020 0.00000 -0.00027 -0.00023 2.05136 R11 2.04525 0.00007 0.00000 -0.00061 -0.00061 2.04464 R12 3.96754 -0.00228 0.00000 0.03042 0.03043 3.99797 R13 4.40622 -0.00059 0.00000 -0.00327 -0.00329 4.40292 R14 4.30866 -0.00012 0.00000 -0.01798 -0.01799 4.29068 R15 2.04649 0.00031 0.00000 -0.00012 -0.00013 2.04636 R16 2.04756 0.00016 0.00000 -0.00029 -0.00029 2.04727 R17 2.61286 0.00413 0.00000 -0.00241 -0.00241 2.61045 R18 2.04751 0.00016 0.00000 -0.00024 -0.00024 2.04728 R19 2.04665 0.00014 0.00000 -0.00034 -0.00034 2.04631 A1 1.97686 0.00002 0.00000 0.00176 0.00172 1.97858 A2 2.12470 -0.00032 0.00000 0.00077 0.00073 2.12543 A3 2.10886 0.00001 0.00000 0.00239 0.00239 2.11125 A4 1.78181 0.00003 0.00000 0.00022 0.00022 1.78203 A5 1.74500 -0.00025 0.00000 -0.00120 -0.00121 1.74379 A6 2.09608 0.00001 0.00000 0.00068 0.00068 2.09676 A7 2.10546 0.00006 0.00000 0.00204 0.00203 2.10750 A8 2.06681 -0.00006 0.00000 -0.00190 -0.00190 2.06491 A9 2.06680 -0.00004 0.00000 -0.00185 -0.00185 2.06495 A10 2.10543 0.00002 0.00000 0.00208 0.00208 2.10750 A11 2.09609 0.00002 0.00000 0.00066 0.00065 2.09674 A12 2.12442 -0.00022 0.00000 0.00153 0.00146 2.12588 A13 2.10843 0.00007 0.00000 0.00272 0.00270 2.11113 A14 1.74616 -0.00028 0.00000 -0.00143 -0.00145 1.74472 A15 1.97702 -0.00004 0.00000 0.00143 0.00140 1.97842 A16 1.77994 0.00005 0.00000 0.00306 0.00306 1.78300 A17 1.40942 -0.00071 0.00000 0.01498 0.01500 1.42442 A18 1.57101 0.00024 0.00000 -0.00759 -0.00760 1.56340 A19 1.58085 0.00002 0.00000 -0.00963 -0.00960 1.57124 A20 1.91829 0.00000 0.00000 0.00028 0.00028 1.91857 A21 2.05167 0.00017 0.00000 -0.00937 -0.00940 2.04227 A22 1.72246 -0.00014 0.00000 0.00033 0.00036 1.72283 A23 1.99067 0.00009 0.00000 0.00265 0.00257 1.99324 A24 2.10804 -0.00022 0.00000 0.00206 0.00204 2.11008 A25 2.10374 0.00003 0.00000 0.00238 0.00233 2.10607 A26 1.91956 0.00000 0.00000 -0.00190 -0.00190 1.91766 A27 1.58036 0.00004 0.00000 -0.00773 -0.00771 1.57265 A28 1.56935 0.00015 0.00000 -0.00575 -0.00575 1.56360 A29 1.72213 -0.00017 0.00000 -0.00173 -0.00170 1.72043 A30 2.05181 0.00019 0.00000 -0.00813 -0.00814 2.04367 A31 1.28705 0.00015 0.00000 -0.00470 -0.00469 1.28236 A32 2.10379 0.00002 0.00000 0.00222 0.00217 2.10596 A33 2.10796 -0.00013 0.00000 0.00238 0.00235 2.11031 A34 1.99105 0.00004 0.00000 0.00186 0.00180 1.99285 D1 -2.72885 0.00073 0.00000 -0.01251 -0.01251 -2.74136 D2 0.59984 0.00069 0.00000 -0.01744 -0.01745 0.58240 D3 -0.01481 -0.00007 0.00000 0.00170 0.00170 -0.01311 D4 -2.96930 -0.00011 0.00000 -0.00324 -0.00324 -2.97253 D5 1.91643 -0.00019 0.00000 0.00212 0.00211 1.91854 D6 -1.03806 -0.00023 0.00000 -0.00282 -0.00283 -1.04088 D7 3.08766 0.00006 0.00000 0.00159 0.00159 3.08925 D8 0.94147 0.00002 0.00000 0.00304 0.00303 0.94450 D9 -1.04958 -0.00003 0.00000 0.00126 0.00124 -1.04834 D10 0.91054 0.00012 0.00000 -0.00063 -0.00062 0.90992 D11 -1.23565 0.00008 0.00000 0.00082 0.00083 -1.23483 D12 3.05648 0.00004 0.00000 -0.00097 -0.00097 3.05551 D13 2.95641 0.00006 0.00000 0.00732 0.00732 2.96372 D14 -0.00095 0.00001 0.00000 0.00180 0.00180 0.00085 D15 -0.00116 0.00001 0.00000 0.00220 0.00220 0.00105 D16 -2.95852 -0.00003 0.00000 -0.00332 -0.00331 -2.96183 D17 -0.60136 -0.00051 0.00000 0.01912 0.01912 -0.58225 D18 2.96930 0.00003 0.00000 0.00297 0.00297 2.97227 D19 1.03973 0.00013 0.00000 -0.00093 -0.00091 1.03881 D20 2.72755 -0.00055 0.00000 0.01377 0.01376 2.74131 D21 0.01502 -0.00001 0.00000 -0.00238 -0.00239 0.01264 D22 -1.91455 0.00009 0.00000 -0.00628 -0.00627 -1.92082 D23 2.15164 0.00025 0.00000 -0.01138 -0.01136 2.14028 D24 -1.38949 -0.00023 0.00000 0.00396 0.00396 -1.38553 D25 -3.05392 0.00005 0.00000 0.00281 0.00280 -3.05112 D26 1.23856 -0.00005 0.00000 0.00028 0.00025 1.23882 D27 -0.90748 -0.00009 0.00000 0.00184 0.00182 -0.90566 D28 1.05285 0.00006 0.00000 -0.00071 -0.00069 1.05216 D29 -0.93785 -0.00004 0.00000 -0.00323 -0.00324 -0.94109 D30 -3.08389 -0.00008 0.00000 -0.00168 -0.00167 -3.08556 D31 2.15780 0.00001 0.00000 -0.00192 -0.00188 2.15591 D32 -0.00201 -0.00002 0.00000 -0.00034 -0.00034 -0.00234 D33 -0.45959 -0.00008 0.00000 0.00063 0.00066 -0.45893 D34 1.79711 0.00004 0.00000 -0.01033 -0.01032 1.78679 D35 -1.78927 -0.00014 0.00000 0.00706 0.00709 -1.78219 D36 0.45594 0.00006 0.00000 -0.00024 -0.00028 0.45566 D37 -0.00165 0.00000 0.00000 0.00073 0.00071 -0.00093 D38 2.25505 0.00012 0.00000 -0.01023 -0.01026 2.24479 D39 -1.33133 -0.00006 0.00000 0.00716 0.00714 -1.32419 D40 1.78652 0.00018 0.00000 -0.00875 -0.00876 1.77776 D41 1.32894 0.00012 0.00000 -0.00778 -0.00777 1.32117 D42 -2.69755 0.00024 0.00000 -0.01873 -0.01874 -2.71629 D43 -0.00075 0.00005 0.00000 -0.00134 -0.00134 -0.00208 D44 -1.80084 -0.00006 0.00000 0.01046 0.01046 -1.79038 D45 -2.25842 -0.00011 0.00000 0.01143 0.01145 -2.24697 D46 -0.00172 0.00000 0.00000 0.00047 0.00047 -0.00125 D47 2.69508 -0.00018 0.00000 0.01787 0.01788 2.71296 Item Value Threshold Converged? Maximum Force 0.004130 0.000450 NO RMS Force 0.000787 0.000300 NO Maximum Displacement 0.018993 0.001800 NO RMS Displacement 0.004889 0.001200 NO Predicted change in Energy= 1.220073D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.388376 1.410464 0.505717 2 1 0 0.081183 1.040212 1.478868 3 1 0 0.274470 2.481046 0.398430 4 6 0 1.260343 0.705474 -0.297605 5 1 0 1.838915 1.222515 -1.062754 6 6 0 1.260580 -0.705634 -0.297853 7 1 0 1.840113 -1.222251 -1.062560 8 6 0 0.388178 -1.411202 0.504472 9 1 0 0.079661 -1.041742 1.477456 10 1 0 0.274637 -2.481767 0.396446 11 6 0 -1.456905 -0.690230 -0.238343 12 1 0 -1.975351 -1.245166 0.533609 13 1 0 -1.304060 -1.243996 -1.156860 14 6 0 -1.456285 0.691162 -0.239984 15 1 0 -1.301788 1.242504 -1.159685 16 1 0 -1.975752 1.248596 0.529441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085577 0.000000 3 H 1.081957 1.811273 0.000000 4 C 1.379372 2.158316 2.146874 0.000000 5 H 2.144642 3.095594 2.483233 1.089738 0.000000 6 C 2.425765 2.756029 3.407661 1.411108 2.153440 7 H 3.390904 3.830331 4.277866 2.153465 2.444767 8 C 2.821666 2.655772 3.895352 2.425760 3.390767 9 H 2.655729 2.081955 3.689483 2.756377 3.830731 10 H 3.895425 3.689633 4.962813 3.407613 4.277609 11 C 2.893372 2.882526 3.668805 3.055313 3.898804 12 H 3.555327 3.216488 4.354839 3.868543 4.815230 13 H 3.560149 3.752808 4.334354 3.333904 3.996351 14 C 2.115713 2.332401 2.570364 2.717277 3.437678 15 H 2.378745 2.985883 2.538956 2.756102 3.142262 16 H 2.369782 2.275043 2.568968 3.383977 4.133697 6 7 8 9 10 6 C 0.000000 7 H 1.089738 0.000000 8 C 1.379360 2.144622 0.000000 9 H 2.158531 3.095715 1.085533 0.000000 10 H 2.146807 2.483101 1.081975 1.811151 0.000000 11 C 2.718180 3.439870 2.115633 2.329927 2.571147 12 H 3.384327 4.135945 2.369533 2.270529 2.571078 13 H 2.757736 3.145662 2.377320 2.982484 2.537148 14 C 3.055445 3.899234 2.894165 2.882999 3.669961 15 H 3.332226 3.994496 3.559151 3.752425 4.333227 16 H 3.870049 4.816678 3.558555 3.220110 4.358618 11 12 13 14 15 11 C 0.000000 12 H 1.082889 0.000000 13 H 1.083370 1.818878 0.000000 14 C 1.381393 2.148776 2.146782 0.000000 15 H 2.146717 3.083736 2.486503 1.083373 0.000000 16 H 2.148893 2.493766 3.083472 1.082863 1.818628 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 -0.377363 -1.411217 0.509838 2 1 0 -0.060998 -1.040319 1.479799 3 1 0 -0.262407 -2.481571 0.401404 4 6 0 -1.258899 -0.708004 -0.284550 5 1 0 -1.844209 -1.226230 -1.043749 6 6 0 -1.261973 0.703101 -0.284809 7 1 0 -1.850318 1.218530 -1.043567 8 6 0 -0.382847 1.410444 0.508563 9 1 0 -0.063674 1.041634 1.478351 10 1 0 -0.272566 2.481231 0.399374 11 6 0 1.456003 0.693158 -0.253038 12 1 0 1.981185 1.249157 0.513577 13 1 0 1.292679 1.246588 -1.169952 14 6 0 1.458142 -0.688233 -0.254659 15 1 0 1.295375 -1.239912 -1.172730 16 1 0 1.986554 -1.244599 0.509429 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3987169 3.8648019 2.4542459 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0389713365 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\exercise 1\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.000153 0.000778 -0.005270 Ang= 0.61 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.112860381099 A.U. after 14 cycles NFock= 13 Conv=0.24D-08 -V/T= 1.0054 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 0.000244827 0.000112997 0.000183496 2 1 -0.000009318 0.000003646 -0.000011888 3 1 -0.000041554 -0.000024440 -0.000015765 4 6 0.000030382 0.000342720 -0.000054130 5 1 0.000006864 0.000011084 0.000000443 6 6 0.000006361 -0.000341502 -0.000057638 7 1 -0.000012737 -0.000009453 -0.000014842 8 6 0.000285251 -0.000112825 0.000229362 9 1 0.000071345 0.000004518 0.000043718 10 1 -0.000053318 0.000032493 -0.000025116 11 6 -0.000408551 0.000088865 -0.000193531 12 1 0.000027774 0.000000839 -0.000033156 13 1 0.000064368 0.000006872 0.000041134 14 6 -0.000369592 -0.000106693 -0.000149724 15 1 0.000070022 -0.000004757 0.000039334 16 1 0.000087878 -0.000004364 0.000018302 ------------------------------------------------------------------- Cartesian Forces: Max 0.000408551 RMS 0.000138018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000344879 RMS 0.000052967 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.08234 0.00180 0.00815 0.00932 0.01035 Eigenvalues --- 0.01304 0.01442 0.01538 0.01705 0.01880 Eigenvalues --- 0.02112 0.02421 0.02645 0.02896 0.03334 Eigenvalues --- 0.03446 0.04104 0.04282 0.04732 0.05452 Eigenvalues --- 0.05850 0.06227 0.06630 0.08054 0.09201 Eigenvalues --- 0.10752 0.10970 0.12148 0.21756 0.22629 Eigenvalues --- 0.25002 0.26078 0.26437 0.27070 0.27229 Eigenvalues --- 0.27311 0.27686 0.27907 0.39578 0.60232 Eigenvalues --- 0.61645 0.67792 Eigenvectors required to have negative eigenvalues: R4 R12 D2 D1 D17 1 0.54304 0.50318 -0.22463 -0.20953 0.19510 A17 D20 D42 D47 R7 1 0.18404 0.18135 -0.15653 0.14569 0.14244 RFO step: Lambda0=1.578881240D-06 Lambda=-1.91195603D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00118226 RMS(Int)= 0.00000118 Iteration 2 RMS(Cart)= 0.00000101 RMS(Int)= 0.00000062 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000062 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05144 -0.00002 0.00000 -0.00001 -0.00001 2.05143 R2 2.04460 -0.00002 0.00000 -0.00008 -0.00008 2.04452 R3 2.60663 0.00004 0.00000 0.00075 0.00075 2.60739 R4 3.99812 0.00022 0.00000 -0.00201 -0.00201 3.99611 R5 4.40760 0.00004 0.00000 0.00020 0.00020 4.40780 R6 2.05931 0.00001 0.00000 -0.00015 -0.00015 2.05916 R7 2.66661 0.00034 0.00000 0.00011 0.00011 2.66672 R8 2.05931 0.00001 0.00000 -0.00014 -0.00014 2.05917 R9 2.60661 0.00004 0.00000 0.00075 0.00075 2.60736 R10 2.05136 -0.00001 0.00000 0.00004 0.00005 2.05140 R11 2.04464 -0.00002 0.00000 -0.00012 -0.00012 2.04452 R12 3.99797 0.00021 0.00000 -0.00171 -0.00171 3.99626 R13 4.40292 0.00010 0.00000 0.00431 0.00431 4.40724 R14 4.29068 0.00005 0.00000 0.00625 0.00625 4.29693 R15 2.04636 -0.00006 0.00000 -0.00017 -0.00017 2.04619 R16 2.04727 -0.00003 0.00000 -0.00009 -0.00009 2.04718 R17 2.61045 -0.00001 0.00000 0.00072 0.00072 2.61117 R18 2.04728 -0.00003 0.00000 -0.00007 -0.00007 2.04721 R19 2.04631 -0.00003 0.00000 -0.00012 -0.00012 2.04620 A1 1.97858 0.00001 0.00000 0.00003 0.00003 1.97862 A2 2.12543 0.00002 0.00000 -0.00026 -0.00026 2.12517 A3 2.11125 0.00000 0.00000 -0.00002 -0.00002 2.11123 A4 1.78203 -0.00002 0.00000 -0.00072 -0.00072 1.78131 A5 1.74379 0.00003 0.00000 0.00030 0.00030 1.74409 A6 2.09676 0.00001 0.00000 0.00018 0.00018 2.09693 A7 2.10750 -0.00005 0.00000 -0.00073 -0.00073 2.10677 A8 2.06491 0.00003 0.00000 0.00052 0.00052 2.06543 A9 2.06495 0.00002 0.00000 0.00047 0.00047 2.06542 A10 2.10750 -0.00003 0.00000 -0.00068 -0.00068 2.10682 A11 2.09674 0.00001 0.00000 0.00016 0.00016 2.09690 A12 2.12588 0.00002 0.00000 -0.00061 -0.00061 2.12527 A13 2.11113 -0.00001 0.00000 0.00010 0.00010 2.11123 A14 1.74472 0.00002 0.00000 -0.00054 -0.00054 1.74417 A15 1.97842 0.00001 0.00000 0.00026 0.00026 1.97867 A16 1.78300 -0.00003 0.00000 -0.00183 -0.00183 1.78117 A17 1.42442 0.00004 0.00000 -0.00371 -0.00371 1.42071 A18 1.56340 -0.00003 0.00000 -0.00002 -0.00002 1.56338 A19 1.57124 -0.00001 0.00000 0.00074 0.00074 1.57199 A20 1.91857 0.00000 0.00000 -0.00061 -0.00061 1.91797 A21 2.04227 -0.00003 0.00000 0.00065 0.00065 2.04292 A22 1.72283 0.00000 0.00000 -0.00146 -0.00146 1.72136 A23 1.99324 0.00000 0.00000 0.00020 0.00020 1.99344 A24 2.11008 0.00000 0.00000 0.00006 0.00006 2.11013 A25 2.10607 0.00002 0.00000 -0.00026 -0.00026 2.10581 A26 1.91766 0.00002 0.00000 0.00015 0.00015 1.91781 A27 1.57265 -0.00003 0.00000 -0.00054 -0.00054 1.57211 A28 1.56360 -0.00003 0.00000 0.00012 0.00012 1.56372 A29 1.72043 0.00002 0.00000 0.00033 0.00033 1.72076 A30 2.04367 -0.00004 0.00000 -0.00054 -0.00054 2.04313 A31 1.28236 -0.00003 0.00000 -0.00010 -0.00010 1.28226 A32 2.10596 0.00001 0.00000 -0.00021 -0.00021 2.10575 A33 2.11031 0.00000 0.00000 -0.00013 -0.00013 2.11018 A34 1.99285 0.00000 0.00000 0.00049 0.00049 1.99334 D1 -2.74136 -0.00005 0.00000 0.00148 0.00148 -2.73988 D2 0.58240 -0.00005 0.00000 0.00162 0.00162 0.58402 D3 -0.01311 0.00003 0.00000 0.00075 0.00075 -0.01235 D4 -2.97253 0.00004 0.00000 0.00090 0.00090 -2.97163 D5 1.91854 0.00002 0.00000 0.00007 0.00007 1.91861 D6 -1.04088 0.00002 0.00000 0.00021 0.00021 -1.04067 D7 3.08925 0.00002 0.00000 -0.00070 -0.00070 3.08854 D8 0.94450 0.00001 0.00000 -0.00027 -0.00027 0.94423 D9 -1.04834 0.00001 0.00000 -0.00077 -0.00077 -1.04911 D10 0.90992 0.00002 0.00000 -0.00053 -0.00053 0.90938 D11 -1.23483 0.00001 0.00000 -0.00011 -0.00011 -1.23493 D12 3.05551 0.00001 0.00000 -0.00060 -0.00060 3.05492 D13 2.96372 -0.00002 0.00000 -0.00132 -0.00132 2.96240 D14 0.00085 -0.00001 0.00000 -0.00103 -0.00103 -0.00018 D15 0.00105 -0.00001 0.00000 -0.00115 -0.00115 -0.00010 D16 -2.96183 0.00000 0.00000 -0.00086 -0.00085 -2.96268 D17 -0.58225 0.00003 0.00000 -0.00148 -0.00148 -0.58372 D18 2.97227 -0.00003 0.00000 -0.00082 -0.00082 2.97145 D19 1.03881 0.00000 0.00000 0.00178 0.00178 1.04060 D20 2.74131 0.00004 0.00000 -0.00121 -0.00121 2.74010 D21 0.01264 -0.00003 0.00000 -0.00055 -0.00055 0.01209 D22 -1.92082 0.00000 0.00000 0.00205 0.00205 -1.91877 D23 2.14028 -0.00002 0.00000 0.00166 0.00166 2.14194 D24 -1.38553 0.00004 0.00000 0.00103 0.00103 -1.38450 D25 -3.05112 -0.00002 0.00000 -0.00249 -0.00249 -3.05361 D26 1.23882 -0.00002 0.00000 -0.00269 -0.00269 1.23613 D27 -0.90566 -0.00003 0.00000 -0.00258 -0.00258 -0.90823 D28 1.05216 -0.00001 0.00000 -0.00173 -0.00173 1.05043 D29 -0.94109 0.00000 0.00000 -0.00193 -0.00193 -0.94302 D30 -3.08556 -0.00002 0.00000 -0.00182 -0.00182 -3.08738 D31 2.15591 -0.00001 0.00000 -0.00239 -0.00239 2.15352 D32 -0.00234 0.00001 0.00000 0.00167 0.00167 -0.00067 D33 -0.45893 0.00002 0.00000 0.00156 0.00156 -0.45737 D34 1.78679 -0.00001 0.00000 0.00098 0.00098 1.78777 D35 -1.78219 0.00004 0.00000 0.00149 0.00149 -1.78070 D36 0.45566 -0.00001 0.00000 0.00068 0.00068 0.45634 D37 -0.00093 0.00000 0.00000 0.00057 0.00057 -0.00036 D38 2.24479 -0.00003 0.00000 -0.00001 -0.00001 2.24478 D39 -1.32419 0.00002 0.00000 0.00050 0.00050 -1.32369 D40 1.77776 -0.00003 0.00000 0.00125 0.00125 1.77901 D41 1.32117 -0.00002 0.00000 0.00114 0.00114 1.32231 D42 -2.71629 -0.00004 0.00000 0.00056 0.00056 -2.71573 D43 -0.00208 0.00000 0.00000 0.00107 0.00107 -0.00101 D44 -1.79038 0.00001 0.00000 0.00128 0.00128 -1.78910 D45 -2.24697 0.00003 0.00000 0.00117 0.00117 -2.24580 D46 -0.00125 0.00000 0.00000 0.00059 0.00059 -0.00066 D47 2.71296 0.00004 0.00000 0.00110 0.00110 2.71406 Item Value Threshold Converged? Maximum Force 0.000345 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.004145 0.001800 NO RMS Displacement 0.001183 0.001200 YES Predicted change in Energy=-1.665339D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.387868 1.410096 0.505613 2 1 0 0.081884 1.039848 1.479141 3 1 0 0.273171 2.480536 0.398187 4 6 0 1.260388 0.705421 -0.298070 5 1 0 1.838940 1.222681 -1.062976 6 6 0 1.260157 -0.705747 -0.298216 7 1 0 1.838469 -1.223025 -1.063295 8 6 0 0.387589 -1.410363 0.505446 9 1 0 0.081616 -1.040230 1.479003 10 1 0 0.272444 -2.480719 0.397670 11 6 0 -1.456238 -0.690650 -0.239134 12 1 0 -1.975243 -1.246306 0.531797 13 1 0 -1.302390 -1.243381 -1.158052 14 6 0 -1.455872 0.691122 -0.239665 15 1 0 -1.301121 1.243015 -1.158948 16 1 0 -1.975349 1.247686 0.530294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085572 0.000000 3 H 1.081914 1.811252 0.000000 4 C 1.379770 2.158517 2.147185 0.000000 5 H 2.145042 3.095648 2.483713 1.089661 0.000000 6 C 2.425659 2.755799 3.407568 1.411168 2.153759 7 H 3.391024 3.830166 4.278137 2.153753 2.445706 8 C 2.820459 2.654256 3.894059 2.425688 3.391060 9 H 2.654312 2.080078 3.687905 2.755865 3.830223 10 H 3.894023 3.687856 4.961255 3.407577 4.278150 11 C 2.892837 2.883212 3.667895 3.054922 3.898429 12 H 3.555482 3.218032 4.354603 3.868750 4.815308 13 H 3.558889 3.752883 4.332647 3.332451 3.994803 14 C 2.114648 2.332508 2.568744 2.716925 3.437467 15 H 2.377259 2.985547 2.536636 2.755258 3.141593 16 H 2.368919 2.275019 2.567725 3.383819 4.133755 6 7 8 9 10 6 C 0.000000 7 H 1.089664 0.000000 8 C 1.379758 2.145017 0.000000 9 H 2.158552 3.095679 1.085556 0.000000 10 H 2.147175 2.483676 1.081913 1.811272 0.000000 11 C 2.717079 3.437697 2.114730 2.332209 2.568697 12 H 3.383628 4.133916 2.368667 2.273838 2.567851 13 H 2.755905 3.142354 2.377212 2.985097 2.536016 14 C 3.054748 3.898078 2.893057 2.883621 3.667949 15 H 3.331467 3.993436 3.558421 3.752859 4.331900 16 H 3.869215 4.815511 3.556588 3.219582 4.355590 11 12 13 14 15 11 C 0.000000 12 H 1.082799 0.000000 13 H 1.083324 1.818881 0.000000 14 C 1.381773 2.149076 2.146926 0.000000 15 H 2.146900 3.083793 2.486396 1.083335 0.000000 16 H 2.149103 2.493993 3.083634 1.082800 1.818830 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 -0.379388 -1.410181 0.509821 2 1 0 -0.063530 -1.039830 1.480151 3 1 0 -0.265551 -2.480598 0.401259 4 6 0 -1.260260 -0.705734 -0.284902 5 1 0 -1.846500 -1.223152 -1.043823 6 6 0 -1.260355 0.705434 -0.285094 7 1 0 -1.846595 1.222554 -1.044223 8 6 0 -0.379760 1.410278 0.509563 9 1 0 -0.063743 1.040247 1.479946 10 1 0 -0.265972 2.480657 0.400580 11 6 0 1.456506 0.690964 -0.253848 12 1 0 1.983255 1.246765 0.511707 13 1 0 1.293123 1.243629 -1.171158 14 6 0 1.456453 -0.690808 -0.254332 15 1 0 1.292418 -1.242767 -1.171964 16 1 0 1.983920 -1.247227 0.510281 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992933 3.8662048 2.4556484 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0480992541 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\exercise 1\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000031 -0.000042 0.000882 Ang= -0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.112860268018 A.U. after 13 cycles NFock= 12 Conv=0.23D-08 -V/T= 1.0054 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 0.000044786 -0.000008227 0.000000521 2 1 0.000013132 0.000007417 0.000005352 3 1 0.000007134 0.000001306 -0.000003683 4 6 -0.000030337 -0.000014691 0.000013494 5 1 0.000001298 0.000002568 0.000003971 6 6 -0.000019412 0.000010351 0.000017809 7 1 0.000003292 -0.000002095 0.000004736 8 6 0.000032639 0.000011553 -0.000018225 9 1 0.000030587 -0.000007646 0.000017251 10 1 0.000015954 -0.000003604 0.000003662 11 6 -0.000013078 0.000062263 -0.000001207 12 1 -0.000042359 0.000003614 -0.000025295 13 1 -0.000004384 0.000002692 0.000002442 14 6 -0.000010726 -0.000058265 -0.000011581 15 1 -0.000021626 -0.000003775 -0.000002238 16 1 -0.000006900 -0.000003461 -0.000007010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062263 RMS 0.000019605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000052526 RMS 0.000010074 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.08108 0.00119 0.00823 0.00895 0.01039 Eigenvalues --- 0.01316 0.01404 0.01568 0.01683 0.01880 Eigenvalues --- 0.02113 0.02429 0.02645 0.02892 0.03341 Eigenvalues --- 0.03459 0.04127 0.04286 0.04701 0.05450 Eigenvalues --- 0.05851 0.06218 0.06602 0.08045 0.09144 Eigenvalues --- 0.10748 0.10969 0.12147 0.21753 0.22628 Eigenvalues --- 0.25001 0.26078 0.26438 0.27070 0.27229 Eigenvalues --- 0.27312 0.27686 0.27907 0.39703 0.60232 Eigenvalues --- 0.61646 0.67982 Eigenvectors required to have negative eigenvalues: R4 R12 D2 D1 D17 1 0.54244 0.50452 -0.22153 -0.20573 0.19433 D20 A17 D42 D47 R7 1 0.17969 0.17887 -0.15891 0.15098 0.14281 RFO step: Lambda0=1.537609228D-08 Lambda=-1.51082027D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00057056 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05143 -0.00001 0.00000 -0.00003 -0.00003 2.05141 R2 2.04452 0.00000 0.00000 0.00002 0.00002 2.04454 R3 2.60739 -0.00003 0.00000 0.00004 0.00004 2.60743 R4 3.99611 0.00003 0.00000 0.00003 0.00003 3.99614 R5 4.40780 0.00002 0.00000 0.00034 0.00034 4.40814 R6 2.05916 0.00000 0.00000 0.00002 0.00002 2.05918 R7 2.66672 -0.00002 0.00000 -0.00015 -0.00015 2.66658 R8 2.05917 0.00000 0.00000 0.00001 0.00001 2.05918 R9 2.60736 -0.00003 0.00000 0.00002 0.00002 2.60739 R10 2.05140 0.00000 0.00000 -0.00001 -0.00001 2.05139 R11 2.04452 0.00000 0.00000 0.00001 0.00001 2.04453 R12 3.99626 0.00003 0.00000 0.00016 0.00016 3.99643 R13 4.40724 0.00001 0.00000 0.00046 0.00046 4.40770 R14 4.29693 0.00003 0.00000 0.00194 0.00194 4.29887 R15 2.04619 0.00000 0.00000 -0.00002 -0.00002 2.04618 R16 2.04718 0.00000 0.00000 0.00001 0.00001 2.04719 R17 2.61117 -0.00005 0.00000 0.00000 0.00000 2.61117 R18 2.04721 0.00000 0.00000 -0.00001 -0.00001 2.04720 R19 2.04620 0.00000 0.00000 -0.00001 -0.00001 2.04619 A1 1.97862 0.00000 0.00000 0.00002 0.00002 1.97863 A2 2.12517 0.00000 0.00000 0.00002 0.00002 2.12520 A3 2.11123 0.00000 0.00000 -0.00011 -0.00011 2.11112 A4 1.78131 0.00000 0.00000 -0.00001 -0.00001 1.78131 A5 1.74409 0.00000 0.00000 0.00003 0.00003 1.74412 A6 2.09693 -0.00001 0.00000 -0.00009 -0.00009 2.09684 A7 2.10677 0.00001 0.00000 0.00010 0.00010 2.10687 A8 2.06543 0.00000 0.00000 0.00001 0.00001 2.06544 A9 2.06542 0.00000 0.00000 0.00004 0.00004 2.06546 A10 2.10682 0.00000 0.00000 0.00000 0.00000 2.10683 A11 2.09690 0.00000 0.00000 -0.00004 -0.00004 2.09686 A12 2.12527 0.00000 0.00000 -0.00001 -0.00001 2.12526 A13 2.11123 0.00000 0.00000 -0.00005 -0.00005 2.11118 A14 1.74417 0.00000 0.00000 -0.00019 -0.00019 1.74399 A15 1.97867 0.00000 0.00000 -0.00007 -0.00007 1.97860 A16 1.78117 0.00001 0.00000 0.00038 0.00038 1.78155 A17 1.42071 0.00001 0.00000 -0.00052 -0.00052 1.42019 A18 1.56338 0.00001 0.00000 0.00032 0.00032 1.56370 A19 1.57199 0.00000 0.00000 0.00009 0.00009 1.57208 A20 1.91797 0.00000 0.00000 -0.00007 -0.00007 1.91790 A21 2.04292 0.00000 0.00000 0.00016 0.00016 2.04307 A22 1.72136 0.00000 0.00000 -0.00043 -0.00043 1.72093 A23 1.99344 0.00000 0.00000 -0.00011 -0.00011 1.99333 A24 2.11013 0.00000 0.00000 0.00006 0.00006 2.11019 A25 2.10581 0.00000 0.00000 -0.00009 -0.00009 2.10572 A26 1.91781 0.00000 0.00000 0.00009 0.00009 1.91790 A27 1.57211 0.00001 0.00000 -0.00020 -0.00020 1.57190 A28 1.56372 0.00000 0.00000 0.00041 0.00041 1.56412 A29 1.72076 0.00000 0.00000 0.00053 0.00053 1.72129 A30 2.04313 0.00000 0.00000 -0.00035 -0.00035 2.04277 A31 1.28226 0.00000 0.00000 0.00004 0.00004 1.28230 A32 2.10575 -0.00001 0.00000 -0.00002 -0.00002 2.10573 A33 2.11018 0.00000 0.00000 -0.00007 -0.00007 2.11011 A34 1.99334 0.00000 0.00000 -0.00002 -0.00002 1.99331 D1 -2.73988 0.00000 0.00000 0.00020 0.00020 -2.73968 D2 0.58402 0.00000 0.00000 0.00011 0.00011 0.58414 D3 -0.01235 0.00000 0.00000 0.00000 0.00000 -0.01235 D4 -2.97163 0.00000 0.00000 -0.00008 -0.00008 -2.97172 D5 1.91861 0.00000 0.00000 -0.00003 -0.00003 1.91858 D6 -1.04067 0.00000 0.00000 -0.00012 -0.00012 -1.04078 D7 3.08854 -0.00001 0.00000 -0.00110 -0.00110 3.08744 D8 0.94423 0.00000 0.00000 -0.00101 -0.00101 0.94322 D9 -1.04911 0.00000 0.00000 -0.00099 -0.00099 -1.05010 D10 0.90938 0.00000 0.00000 -0.00099 -0.00099 0.90839 D11 -1.23493 0.00000 0.00000 -0.00090 -0.00090 -1.23583 D12 3.05492 0.00000 0.00000 -0.00088 -0.00088 3.05404 D13 2.96240 0.00001 0.00000 0.00047 0.00047 2.96287 D14 -0.00018 0.00000 0.00000 0.00044 0.00044 0.00025 D15 -0.00010 0.00000 0.00000 0.00039 0.00039 0.00029 D16 -2.96268 0.00000 0.00000 0.00036 0.00036 -2.96232 D17 -0.58372 0.00000 0.00000 -0.00016 -0.00016 -0.58388 D18 2.97145 0.00001 0.00000 0.00024 0.00024 2.97170 D19 1.04060 0.00000 0.00000 -0.00007 -0.00007 1.04052 D20 2.74010 0.00000 0.00000 -0.00020 -0.00020 2.73990 D21 0.01209 0.00000 0.00000 0.00020 0.00020 0.01229 D22 -1.91877 -0.00001 0.00000 -0.00011 -0.00011 -1.91888 D23 2.14194 0.00000 0.00000 0.00008 0.00008 2.14202 D24 -1.38450 -0.00001 0.00000 -0.00029 -0.00029 -1.38479 D25 -3.05361 0.00000 0.00000 -0.00114 -0.00114 -3.05475 D26 1.23613 0.00000 0.00000 -0.00103 -0.00103 1.23510 D27 -0.90823 0.00001 0.00000 -0.00096 -0.00096 -0.90919 D28 1.05043 0.00000 0.00000 -0.00115 -0.00115 1.04928 D29 -0.94302 0.00000 0.00000 -0.00104 -0.00104 -0.94405 D30 -3.08738 0.00001 0.00000 -0.00097 -0.00097 -3.08835 D31 2.15352 0.00000 0.00000 -0.00094 -0.00094 2.15259 D32 -0.00067 0.00000 0.00000 0.00116 0.00116 0.00049 D33 -0.45737 0.00000 0.00000 0.00097 0.00097 -0.45640 D34 1.78777 0.00000 0.00000 0.00095 0.00095 1.78872 D35 -1.78070 -0.00001 0.00000 0.00062 0.00062 -1.78007 D36 0.45634 0.00000 0.00000 0.00091 0.00091 0.45725 D37 -0.00036 0.00000 0.00000 0.00072 0.00072 0.00036 D38 2.24478 0.00000 0.00000 0.00070 0.00070 2.24548 D39 -1.32369 -0.00001 0.00000 0.00037 0.00037 -1.32332 D40 1.77901 0.00001 0.00000 0.00155 0.00155 1.78056 D41 1.32231 0.00001 0.00000 0.00136 0.00136 1.32367 D42 -2.71573 0.00001 0.00000 0.00134 0.00134 -2.71439 D43 -0.00101 0.00000 0.00000 0.00101 0.00101 0.00000 D44 -1.78910 0.00000 0.00000 0.00114 0.00114 -1.78796 D45 -2.24580 0.00000 0.00000 0.00095 0.00095 -2.24485 D46 -0.00066 0.00000 0.00000 0.00092 0.00092 0.00027 D47 2.71406 -0.00001 0.00000 0.00060 0.00060 2.71466 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.002376 0.001800 NO RMS Displacement 0.000571 0.001200 YES Predicted change in Energy=-6.785322D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.387994 1.410182 0.505413 2 1 0 0.082369 1.040354 1.479197 3 1 0 0.273403 2.480604 0.397608 4 6 0 1.260287 0.705212 -0.298293 5 1 0 1.838637 1.222307 -1.063476 6 6 0 1.260159 -0.705879 -0.298039 7 1 0 1.838627 -1.223378 -1.062858 8 6 0 0.387524 -1.410342 0.505706 9 1 0 0.081510 -1.040024 1.479172 10 1 0 0.272677 -2.480774 0.398323 11 6 0 -1.456134 -0.690610 -0.239520 12 1 0 -1.975750 -1.246886 0.530539 13 1 0 -1.301682 -1.242660 -1.158749 14 6 0 -1.456017 0.691163 -0.239193 15 1 0 -1.301719 1.243630 -1.158203 16 1 0 -1.975569 1.247088 0.531170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085557 0.000000 3 H 1.081922 1.811256 0.000000 4 C 1.379791 2.158537 2.147146 0.000000 5 H 2.145012 3.095604 2.483553 1.089669 0.000000 6 C 2.425680 2.755918 3.407534 1.411091 2.153701 7 H 3.391084 3.830270 4.278127 2.153717 2.445684 8 C 2.820525 2.654565 3.894120 2.425634 3.391003 9 H 2.654364 2.080378 3.688011 2.755857 3.830234 10 H 3.894137 3.688204 4.961378 3.407514 4.278071 11 C 2.892933 2.883958 3.667946 3.054622 3.897905 12 H 3.556392 3.219824 4.355519 3.869055 4.815323 13 H 3.558372 3.753199 4.331955 3.331407 3.993336 14 C 2.114664 2.332687 2.568756 2.716984 3.437485 15 H 2.377075 2.985447 2.536072 2.755579 3.141856 16 H 2.369323 2.275215 2.568516 3.384140 4.134208 6 7 8 9 10 6 C 0.000000 7 H 1.089669 0.000000 8 C 1.379770 2.145006 0.000000 9 H 2.158552 3.095642 1.085549 0.000000 10 H 2.147159 2.483605 1.081917 1.811226 0.000000 11 C 2.716966 3.437612 2.114817 2.332454 2.569109 12 H 3.383834 4.133877 2.369050 2.274865 2.568147 13 H 2.755355 3.141832 2.377382 2.985449 2.536928 14 C 3.054964 3.898535 2.893068 2.883362 3.668241 15 H 3.332219 3.994620 3.558891 3.752885 4.332745 16 H 3.869315 4.815830 3.556233 3.218876 4.355366 11 12 13 14 15 11 C 0.000000 12 H 1.082791 0.000000 13 H 1.083326 1.818813 0.000000 14 C 1.381773 2.149103 2.146875 0.000000 15 H 2.146883 3.083641 2.486290 1.083331 0.000000 16 H 2.149058 2.493974 3.083633 1.082795 1.818809 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 -0.378232 -1.410615 0.509655 2 1 0 -0.063081 -1.040362 1.480235 3 1 0 -0.263520 -2.480913 0.400751 4 6 0 -1.259518 -0.706710 -0.285126 5 1 0 -1.845074 -1.224527 -1.044315 6 6 0 -1.261009 0.704381 -0.284963 7 1 0 -1.847872 1.221156 -1.043854 8 6 0 -0.381004 1.409908 0.509761 9 1 0 -0.064615 1.040015 1.480067 10 1 0 -0.268493 2.480462 0.401139 11 6 0 1.455756 0.692238 -0.254253 12 1 0 1.982587 1.249171 0.510412 13 1 0 1.291267 1.244040 -1.171888 14 6 0 1.457232 -0.689534 -0.253836 15 1 0 1.294169 -1.242247 -1.171182 16 1 0 1.985281 -1.244802 0.511204 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991895 3.8661342 2.4556097 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0470619172 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\exercise 1\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000012 -0.000449 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.112860201837 A.U. after 10 cycles NFock= 9 Conv=0.85D-08 -V/T= 1.0054 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 0.000028443 -0.000012360 -0.000012667 2 1 0.000004601 0.000000650 0.000002867 3 1 0.000000047 -0.000001051 -0.000000291 4 6 -0.000020792 0.000040452 0.000016165 5 1 0.000003746 0.000001909 0.000003636 6 6 -0.000020782 -0.000032118 0.000012050 7 1 0.000000373 -0.000001262 0.000000795 8 6 0.000022083 0.000010761 -0.000005839 9 1 0.000016901 -0.000002977 0.000013297 10 1 -0.000001302 0.000002204 -0.000005855 11 6 -0.000003888 0.000031013 -0.000005433 12 1 -0.000012237 0.000002522 -0.000006169 13 1 -0.000006765 -0.000002332 0.000000305 14 6 -0.000001286 -0.000038985 -0.000009164 15 1 -0.000007874 -0.000000006 -0.000000921 16 1 -0.000001267 0.000001581 -0.000002776 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040452 RMS 0.000013849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000034011 RMS 0.000006206 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.08212 0.00181 0.00817 0.00907 0.01044 Eigenvalues --- 0.01320 0.01380 0.01585 0.01677 0.01860 Eigenvalues --- 0.02114 0.02434 0.02645 0.02904 0.03356 Eigenvalues --- 0.03476 0.04137 0.04288 0.04683 0.05448 Eigenvalues --- 0.05850 0.06207 0.06590 0.08038 0.09102 Eigenvalues --- 0.10754 0.10968 0.12146 0.21753 0.22628 Eigenvalues --- 0.25001 0.26078 0.26440 0.27070 0.27229 Eigenvalues --- 0.27314 0.27686 0.27908 0.39841 0.60231 Eigenvalues --- 0.61651 0.67993 Eigenvectors required to have negative eigenvalues: R4 R12 D2 D1 D17 1 0.54423 0.50871 -0.21885 -0.20220 0.19291 D20 A17 D47 D42 R7 1 0.17780 0.17763 0.15458 -0.15005 0.14133 RFO step: Lambda0=4.588837310D-09 Lambda=-2.69462443D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00009996 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R2 2.04454 0.00000 0.00000 0.00000 0.00000 2.04453 R3 2.60743 -0.00003 0.00000 -0.00003 -0.00003 2.60740 R4 3.99614 0.00001 0.00000 0.00008 0.00008 3.99621 R5 4.40814 0.00001 0.00000 0.00007 0.00007 4.40821 R6 2.05918 0.00000 0.00000 0.00000 0.00000 2.05917 R7 2.66658 0.00002 0.00000 0.00003 0.00003 2.66661 R8 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R9 2.60739 -0.00002 0.00000 0.00000 0.00000 2.60739 R10 2.05139 0.00000 0.00000 0.00002 0.00002 2.05141 R11 2.04453 0.00000 0.00000 0.00000 0.00000 2.04453 R12 3.99643 0.00001 0.00000 -0.00013 -0.00013 3.99629 R13 4.40770 0.00001 0.00000 0.00041 0.00041 4.40811 R14 4.29887 0.00001 0.00000 0.00059 0.00059 4.29946 R15 2.04618 0.00000 0.00000 0.00001 0.00001 2.04618 R16 2.04719 0.00000 0.00000 0.00000 0.00000 2.04719 R17 2.61117 -0.00003 0.00000 -0.00001 -0.00001 2.61116 R18 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 R19 2.04619 0.00000 0.00000 0.00000 0.00000 2.04619 A1 1.97863 0.00000 0.00000 0.00000 0.00000 1.97863 A2 2.12520 0.00000 0.00000 -0.00001 -0.00001 2.12518 A3 2.11112 0.00000 0.00000 0.00001 0.00001 2.11113 A4 1.78131 0.00000 0.00000 0.00005 0.00005 1.78136 A5 1.74412 0.00000 0.00000 -0.00003 -0.00003 1.74409 A6 2.09684 0.00000 0.00000 0.00002 0.00002 2.09686 A7 2.10687 0.00000 0.00000 -0.00003 -0.00003 2.10684 A8 2.06544 0.00000 0.00000 0.00001 0.00001 2.06545 A9 2.06546 0.00000 0.00000 -0.00001 -0.00001 2.06545 A10 2.10683 0.00000 0.00000 0.00001 0.00001 2.10684 A11 2.09686 0.00000 0.00000 0.00000 0.00000 2.09686 A12 2.12526 0.00000 0.00000 -0.00002 -0.00002 2.12524 A13 2.11118 0.00000 0.00000 -0.00001 -0.00001 2.11117 A14 1.74399 0.00000 0.00000 -0.00002 -0.00002 1.74396 A15 1.97860 0.00000 0.00000 0.00001 0.00001 1.97861 A16 1.78155 0.00000 0.00000 -0.00019 -0.00019 1.78137 A17 1.42019 0.00000 0.00000 -0.00023 -0.00023 1.41996 A18 1.56370 0.00000 0.00000 0.00011 0.00011 1.56381 A19 1.57208 0.00000 0.00000 0.00004 0.00004 1.57213 A20 1.91790 0.00000 0.00000 -0.00003 -0.00003 1.91786 A21 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 A22 1.72093 0.00000 0.00000 0.00000 0.00000 1.72094 A23 1.99333 0.00000 0.00000 -0.00003 -0.00003 1.99330 A24 2.11019 0.00000 0.00000 -0.00003 -0.00003 2.11016 A25 2.10572 0.00000 0.00000 0.00001 0.00001 2.10573 A26 1.91790 0.00000 0.00000 0.00003 0.00003 1.91793 A27 1.57190 0.00000 0.00000 0.00010 0.00010 1.57201 A28 1.56412 0.00000 0.00000 -0.00012 -0.00012 1.56401 A29 1.72129 0.00000 0.00000 0.00000 0.00000 1.72128 A30 2.04277 0.00000 0.00000 0.00010 0.00010 2.04287 A31 1.28230 0.00000 0.00000 -0.00008 -0.00008 1.28221 A32 2.10573 0.00000 0.00000 0.00001 0.00001 2.10574 A33 2.11011 0.00000 0.00000 0.00001 0.00001 2.11012 A34 1.99331 0.00000 0.00000 -0.00003 -0.00003 1.99328 D1 -2.73968 0.00000 0.00000 0.00012 0.00012 -2.73956 D2 0.58414 0.00000 0.00000 0.00009 0.00009 0.58423 D3 -0.01235 0.00000 0.00000 0.00010 0.00010 -0.01224 D4 -2.97172 0.00000 0.00000 0.00007 0.00007 -2.97165 D5 1.91858 0.00000 0.00000 0.00015 0.00015 1.91873 D6 -1.04078 0.00000 0.00000 0.00011 0.00011 -1.04067 D7 3.08744 0.00000 0.00000 0.00009 0.00009 3.08753 D8 0.94322 0.00000 0.00000 0.00003 0.00003 0.94324 D9 -1.05010 0.00000 0.00000 0.00006 0.00006 -1.05004 D10 0.90839 0.00000 0.00000 0.00007 0.00007 0.90846 D11 -1.23583 0.00000 0.00000 0.00001 0.00001 -1.23582 D12 3.05404 0.00000 0.00000 0.00004 0.00004 3.05408 D13 2.96287 0.00000 0.00000 -0.00017 -0.00017 2.96270 D14 0.00025 0.00000 0.00000 -0.00018 -0.00018 0.00008 D15 0.00029 0.00000 0.00000 -0.00021 -0.00021 0.00008 D16 -2.96232 0.00000 0.00000 -0.00021 -0.00021 -2.96254 D17 -0.58388 0.00000 0.00000 -0.00014 -0.00014 -0.58403 D18 2.97170 0.00000 0.00000 -0.00008 -0.00008 2.97162 D19 1.04052 0.00000 0.00000 0.00017 0.00017 1.04070 D20 2.73990 0.00000 0.00000 -0.00015 -0.00015 2.73975 D21 0.01229 0.00000 0.00000 -0.00008 -0.00008 0.01221 D22 -1.91888 0.00000 0.00000 0.00017 0.00017 -1.91871 D23 2.14202 0.00000 0.00000 0.00010 0.00010 2.14212 D24 -1.38479 0.00000 0.00000 0.00003 0.00003 -1.38476 D25 -3.05475 0.00000 0.00000 0.00000 0.00000 -3.05475 D26 1.23510 0.00000 0.00000 0.00004 0.00004 1.23514 D27 -0.90919 0.00000 0.00000 0.00001 0.00001 -0.90918 D28 1.04928 0.00000 0.00000 0.00009 0.00009 1.04937 D29 -0.94405 0.00000 0.00000 0.00012 0.00012 -0.94393 D30 -3.08835 0.00000 0.00000 0.00010 0.00010 -3.08825 D31 2.15259 0.00000 0.00000 0.00008 0.00008 2.15266 D32 0.00049 0.00000 0.00000 -0.00007 -0.00007 0.00043 D33 -0.45640 0.00000 0.00000 -0.00004 -0.00004 -0.45644 D34 1.78872 0.00000 0.00000 0.00009 0.00009 1.78881 D35 -1.78007 0.00000 0.00000 0.00006 0.00006 -1.78002 D36 0.45725 0.00000 0.00000 -0.00010 -0.00010 0.45715 D37 0.00036 0.00000 0.00000 -0.00007 -0.00007 0.00028 D38 2.24548 0.00000 0.00000 0.00006 0.00006 2.24554 D39 -1.32332 0.00000 0.00000 0.00003 0.00003 -1.32329 D40 1.78056 0.00000 0.00000 0.00003 0.00003 1.78060 D41 1.32367 0.00000 0.00000 0.00006 0.00006 1.32373 D42 -2.71439 0.00000 0.00000 0.00019 0.00019 -2.71420 D43 0.00000 0.00000 0.00000 0.00016 0.00016 0.00015 D44 -1.78796 0.00000 0.00000 -0.00010 -0.00010 -1.78807 D45 -2.24485 0.00000 0.00000 -0.00008 -0.00008 -2.24493 D46 0.00027 0.00000 0.00000 0.00005 0.00005 0.00032 D47 2.71466 0.00000 0.00000 0.00002 0.00002 2.71468 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000406 0.001800 YES RMS Displacement 0.000100 0.001200 YES Predicted change in Energy=-1.117871D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0856 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0819 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3798 -DE/DX = 0.0 ! ! R4 R(1,14) 2.1147 -DE/DX = 0.0 ! ! R5 R(2,14) 2.3327 -DE/DX = 0.0 ! ! R6 R(4,5) 1.0897 -DE/DX = 0.0 ! ! R7 R(4,6) 1.4111 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0897 -DE/DX = 0.0 ! ! R9 R(6,8) 1.3798 -DE/DX = 0.0 ! ! R10 R(8,9) 1.0855 -DE/DX = 0.0 ! ! R11 R(8,10) 1.0819 -DE/DX = 0.0 ! ! R12 R(8,11) 2.1148 -DE/DX = 0.0 ! ! R13 R(9,11) 2.3325 -DE/DX = 0.0 ! ! R14 R(9,12) 2.2749 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0828 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0833 -DE/DX = 0.0 ! ! R17 R(11,14) 1.3818 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0833 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0828 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.3672 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.7647 -DE/DX = 0.0 ! ! A3 A(3,1,4) 120.9582 -DE/DX = 0.0 ! ! A4 A(3,1,14) 102.0613 -DE/DX = 0.0 ! ! A5 A(4,1,14) 99.9306 -DE/DX = 0.0 ! ! A6 A(1,4,5) 120.14 -DE/DX = 0.0 ! ! A7 A(1,4,6) 120.7147 -DE/DX = 0.0 ! ! A8 A(5,4,6) 118.341 -DE/DX = 0.0 ! ! A9 A(4,6,7) 118.3423 -DE/DX = 0.0 ! ! A10 A(4,6,8) 120.7124 -DE/DX = 0.0 ! ! A11 A(7,6,8) 120.1412 -DE/DX = 0.0 ! ! A12 A(6,8,9) 121.7686 -DE/DX = 0.0 ! ! A13 A(6,8,10) 120.9616 -DE/DX = 0.0 ! ! A14 A(6,8,11) 99.9231 -DE/DX = 0.0 ! ! A15 A(9,8,10) 113.3655 -DE/DX = 0.0 ! ! A16 A(10,8,11) 102.0755 -DE/DX = 0.0 ! ! A17 A(8,9,12) 81.3709 -DE/DX = 0.0 ! ! A18 A(8,11,12) 89.5935 -DE/DX = 0.0 ! ! A19 A(8,11,13) 90.0737 -DE/DX = 0.0 ! ! A20 A(8,11,14) 109.8873 -DE/DX = 0.0 ! ! A21 A(9,11,13) 117.0595 -DE/DX = 0.0 ! ! A22 A(9,11,14) 98.6023 -DE/DX = 0.0 ! ! A23 A(12,11,13) 114.2095 -DE/DX = 0.0 ! ! A24 A(12,11,14) 120.905 -DE/DX = 0.0 ! ! A25 A(13,11,14) 120.649 -DE/DX = 0.0 ! ! A26 A(1,14,11) 109.8874 -DE/DX = 0.0 ! ! A27 A(1,14,15) 90.0635 -DE/DX = 0.0 ! ! A28 A(1,14,16) 89.6177 -DE/DX = 0.0 ! ! A29 A(2,14,11) 98.6226 -DE/DX = 0.0 ! ! A30 A(2,14,15) 117.0423 -DE/DX = 0.0 ! ! A31 A(2,14,16) 73.4701 -DE/DX = 0.0 ! ! A32 A(11,14,15) 120.6493 -DE/DX = 0.0 ! ! A33 A(11,14,16) 120.9002 -DE/DX = 0.0 ! ! A34 A(15,14,16) 114.2084 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -156.9721 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 33.4686 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.7074 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -170.2667 -DE/DX = 0.0 ! ! D5 D(14,1,4,5) 109.9268 -DE/DX = 0.0 ! ! D6 D(14,1,4,6) -59.6325 -DE/DX = 0.0 ! ! D7 D(3,1,14,11) 176.8972 -DE/DX = 0.0 ! ! D8 D(3,1,14,15) 54.0424 -DE/DX = 0.0 ! ! D9 D(3,1,14,16) -60.1661 -DE/DX = 0.0 ! ! D10 D(4,1,14,11) 52.0468 -DE/DX = 0.0 ! ! D11 D(4,1,14,15) -70.808 -DE/DX = 0.0 ! ! D12 D(4,1,14,16) 174.9835 -DE/DX = 0.0 ! ! D13 D(1,4,6,7) 169.7598 -DE/DX = 0.0 ! ! D14 D(1,4,6,8) 0.0146 -DE/DX = 0.0 ! ! D15 D(5,4,6,7) 0.0166 -DE/DX = 0.0 ! ! D16 D(5,4,6,8) -169.7286 -DE/DX = 0.0 ! ! D17 D(4,6,8,9) -33.4541 -DE/DX = 0.0 ! ! D18 D(4,6,8,10) 170.2656 -DE/DX = 0.0 ! ! D19 D(4,6,8,11) 59.6177 -DE/DX = 0.0 ! ! D20 D(7,6,8,9) 156.9846 -DE/DX = 0.0 ! ! D21 D(7,6,8,10) 0.7043 -DE/DX = 0.0 ! ! D22 D(7,6,8,11) -109.9436 -DE/DX = 0.0 ! ! D23 D(6,8,9,12) 122.7288 -DE/DX = 0.0 ! ! D24 D(10,8,9,12) -79.3425 -DE/DX = 0.0 ! ! D25 D(6,8,11,12) -175.0242 -DE/DX = 0.0 ! ! D26 D(6,8,11,13) 70.7661 -DE/DX = 0.0 ! ! D27 D(6,8,11,14) -52.0928 -DE/DX = 0.0 ! ! D28 D(10,8,11,12) 60.1193 -DE/DX = 0.0 ! ! D29 D(10,8,11,13) -54.0903 -DE/DX = 0.0 ! ! D30 D(10,8,11,14) -176.9492 -DE/DX = 0.0 ! ! D31 D(8,9,11,12) 123.334 -DE/DX = 0.0 ! ! D32 D(8,11,14,1) 0.0282 -DE/DX = 0.0 ! ! D33 D(8,11,14,2) -26.1497 -DE/DX = 0.0 ! ! D34 D(8,11,14,15) 102.4863 -DE/DX = 0.0 ! ! D35 D(8,11,14,16) -101.9906 -DE/DX = 0.0 ! ! D36 D(9,11,14,1) 26.1983 -DE/DX = 0.0 ! ! D37 D(9,11,14,2) 0.0204 -DE/DX = 0.0 ! ! D38 D(9,11,14,15) 128.6564 -DE/DX = 0.0 ! ! D39 D(9,11,14,16) -75.8205 -DE/DX = 0.0 ! ! D40 D(12,11,14,1) 102.0187 -DE/DX = 0.0 ! ! D41 D(12,11,14,2) 75.8408 -DE/DX = 0.0 ! ! D42 D(12,11,14,15) -155.5233 -DE/DX = 0.0 ! ! D43 D(12,11,14,16) -0.0002 -DE/DX = 0.0 ! ! D44 D(13,11,14,1) -102.4427 -DE/DX = 0.0 ! ! D45 D(13,11,14,2) -128.6206 -DE/DX = 0.0 ! ! D46 D(13,11,14,15) 0.0154 -DE/DX = 0.0 ! ! D47 D(13,11,14,16) 155.5385 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.387994 1.410182 0.505413 2 1 0 0.082369 1.040354 1.479197 3 1 0 0.273403 2.480604 0.397608 4 6 0 1.260287 0.705212 -0.298293 5 1 0 1.838637 1.222307 -1.063476 6 6 0 1.260159 -0.705879 -0.298039 7 1 0 1.838627 -1.223378 -1.062858 8 6 0 0.387524 -1.410342 0.505706 9 1 0 0.081510 -1.040024 1.479172 10 1 0 0.272677 -2.480774 0.398323 11 6 0 -1.456134 -0.690610 -0.239520 12 1 0 -1.975750 -1.246886 0.530539 13 1 0 -1.301682 -1.242660 -1.158749 14 6 0 -1.456017 0.691163 -0.239193 15 1 0 -1.301719 1.243630 -1.158203 16 1 0 -1.975569 1.247088 0.531170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085557 0.000000 3 H 1.081922 1.811256 0.000000 4 C 1.379791 2.158537 2.147146 0.000000 5 H 2.145012 3.095604 2.483553 1.089669 0.000000 6 C 2.425680 2.755918 3.407534 1.411091 2.153701 7 H 3.391084 3.830270 4.278127 2.153717 2.445684 8 C 2.820525 2.654565 3.894120 2.425634 3.391003 9 H 2.654364 2.080378 3.688011 2.755857 3.830234 10 H 3.894137 3.688204 4.961378 3.407514 4.278071 11 C 2.892933 2.883958 3.667946 3.054622 3.897905 12 H 3.556392 3.219824 4.355519 3.869055 4.815323 13 H 3.558372 3.753199 4.331955 3.331407 3.993336 14 C 2.114664 2.332687 2.568756 2.716984 3.437485 15 H 2.377075 2.985447 2.536072 2.755579 3.141856 16 H 2.369323 2.275215 2.568516 3.384140 4.134208 6 7 8 9 10 6 C 0.000000 7 H 1.089669 0.000000 8 C 1.379770 2.145006 0.000000 9 H 2.158552 3.095642 1.085549 0.000000 10 H 2.147159 2.483605 1.081917 1.811226 0.000000 11 C 2.716966 3.437612 2.114817 2.332454 2.569109 12 H 3.383834 4.133877 2.369050 2.274865 2.568147 13 H 2.755355 3.141832 2.377382 2.985449 2.536928 14 C 3.054964 3.898535 2.893068 2.883362 3.668241 15 H 3.332219 3.994620 3.558891 3.752885 4.332745 16 H 3.869315 4.815830 3.556233 3.218876 4.355366 11 12 13 14 15 11 C 0.000000 12 H 1.082791 0.000000 13 H 1.083326 1.818813 0.000000 14 C 1.381773 2.149103 2.146875 0.000000 15 H 2.146883 3.083641 2.486290 1.083331 0.000000 16 H 2.149058 2.493974 3.083633 1.082795 1.818809 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 -0.378232 -1.410615 0.509655 2 1 0 -0.063081 -1.040362 1.480235 3 1 0 -0.263520 -2.480913 0.400751 4 6 0 -1.259518 -0.706710 -0.285126 5 1 0 -1.845074 -1.224527 -1.044315 6 6 0 -1.261009 0.704381 -0.284963 7 1 0 -1.847872 1.221156 -1.043854 8 6 0 -0.381004 1.409908 0.509761 9 1 0 -0.064615 1.040015 1.480067 10 1 0 -0.268493 2.480462 0.401139 11 6 0 1.455756 0.692238 -0.254253 12 1 0 1.982587 1.249171 0.510412 13 1 0 1.291267 1.244040 -1.171888 14 6 0 1.457232 -0.689534 -0.253836 15 1 0 1.294169 -1.242247 -1.171182 16 1 0 1.985281 -1.244802 0.511204 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991895 3.8661342 2.4556097 ********************************************************************** 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) Virtual (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 -- -1.05766 -0.95267 -0.92621 -0.80597 -0.75185 Alpha occ. eigenvalues -- -0.65649 -0.61927 -0.58827 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46227 -0.46105 -0.44023 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01731 0.03067 0.09826 0.18495 0.19365 Alpha virt. eigenvalues -- 0.20969 0.21010 0.21629 0.21822 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23495 0.23825 0.23973 0.24446 Alpha virt. eigenvalues -- 0.24461 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05766 -0.95267 -0.92621 -0.80597 -0.75185 1 1 C 1S 0.34935 -0.08922 0.47061 0.36866 -0.04136 2 1PX -0.04155 0.11787 -0.05603 0.05856 0.16481 3 1PY 0.09842 -0.03971 -0.01117 -0.08488 -0.02293 4 1PZ -0.05783 0.03546 -0.05757 0.12102 0.05070 5 2 H 1S 0.16154 -0.00771 0.17525 0.23628 0.03396 6 3 H 1S 0.12145 -0.01624 0.22682 0.21650 0.00735 7 4 C 1S 0.42076 -0.30400 0.28788 -0.26961 -0.18319 8 1PX 0.08911 0.01594 0.08331 0.15009 0.01587 9 1PY 0.06860 -0.06947 -0.20457 -0.20379 0.12118 10 1PZ 0.05900 -0.01161 0.06468 0.17736 -0.00871 11 5 H 1S 0.13872 -0.12362 0.13521 -0.18305 -0.11910 12 6 C 1S 0.42077 -0.30411 -0.28778 -0.26958 0.18325 13 1PX 0.08926 0.01576 -0.08291 0.14970 -0.01618 14 1PY -0.06843 0.06943 -0.20474 0.20409 0.12114 15 1PZ 0.05898 -0.01161 -0.06469 0.17738 0.00870 16 7 H 1S 0.13872 -0.12367 -0.13516 -0.18304 0.11915 17 8 C 1S 0.34936 -0.08938 -0.47055 0.36870 0.04132 18 1PX -0.04137 0.11781 0.05601 0.05841 -0.16479 19 1PY -0.09850 0.03993 -0.01107 0.08499 -0.02322 20 1PZ -0.05784 0.03549 0.05755 0.12102 -0.05070 21 9 H 1S 0.16156 -0.00773 -0.17523 0.23630 -0.03403 22 10 H 1S 0.12144 -0.01633 -0.22679 0.21653 -0.00734 23 11 C 1S 0.27705 0.50614 -0.11945 -0.12809 -0.40898 24 1PX -0.04587 0.04499 0.03289 -0.05746 -0.03661 25 1PY -0.06290 -0.14398 -0.08511 0.08309 -0.27847 26 1PZ 0.01259 -0.00505 -0.01093 0.06220 0.00325 27 12 H 1S 0.11322 0.21066 -0.07939 -0.01906 -0.28970 28 13 H 1S 0.11893 0.19660 -0.08210 -0.05947 -0.27193 29 14 C 1S 0.27704 0.50619 0.11928 -0.12802 0.40900 30 1PX -0.04600 0.04467 -0.03276 -0.05731 0.03725 31 1PY 0.06281 0.14404 -0.08523 -0.08323 -0.27838 32 1PZ 0.01254 -0.00513 0.01093 0.06221 -0.00311 33 15 H 1S 0.11893 0.19664 0.08207 -0.05940 0.27195 34 16 H 1S 0.11321 0.21070 0.07929 -0.01904 0.28970 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61927 -0.58827 -0.53048 -0.51234 1 1 C 1S -0.23982 0.06009 -0.00918 -0.00425 -0.02882 2 1PX -0.14997 -0.01517 0.08318 0.24100 -0.00974 3 1PY 0.11906 -0.34622 -0.09868 -0.04797 0.04872 4 1PZ -0.25301 -0.15542 0.15886 0.30675 -0.14795 5 2 H 1S -0.24392 -0.14809 0.10467 0.23680 -0.10542 6 3 H 1S -0.18743 0.26313 0.05774 0.03527 -0.03367 7 4 C 1S 0.28061 0.00138 0.02504 -0.01990 0.01975 8 1PX -0.07027 -0.12991 -0.20768 -0.18675 0.14011 9 1PY -0.16666 -0.29736 0.03780 0.28593 0.05537 10 1PZ -0.11745 -0.23167 -0.13230 -0.16013 0.07069 11 5 H 1S 0.25961 0.24392 0.13829 0.04722 -0.10211 12 6 C 1S -0.28058 0.00135 0.02507 -0.01990 0.01980 13 1PX 0.07065 -0.13055 -0.20766 -0.18614 0.14048 14 1PY -0.16660 0.29712 -0.03818 -0.28629 -0.05511 15 1PZ 0.11735 -0.23156 -0.13238 -0.16014 0.07095 16 7 H 1S -0.25959 0.24388 0.13838 0.04720 -0.10233 17 8 C 1S 0.23979 0.06013 -0.00929 -0.00421 -0.02874 18 1PX 0.14984 -0.01590 0.08308 0.24098 -0.00979 19 1PY 0.11929 0.34623 0.09884 0.04834 -0.04936 20 1PZ 0.25300 -0.15529 0.15874 0.30674 -0.14785 21 9 H 1S 0.24392 -0.14805 0.10457 0.23686 -0.10520 22 10 H 1S 0.18743 0.26314 0.05773 0.03525 -0.03413 23 11 C 1S -0.14384 0.01038 -0.00304 -0.02077 -0.02206 24 1PX -0.03170 0.00549 0.20017 -0.11012 0.11507 25 1PY -0.09373 0.09567 0.04503 0.19066 0.56152 26 1PZ 0.04982 -0.13632 0.42613 -0.22203 0.02980 27 12 H 1S -0.07764 -0.02116 0.28216 -0.07454 0.25524 28 13 H 1S -0.12482 0.11914 -0.24207 0.19873 0.17002 29 14 C 1S 0.14381 0.01034 -0.00306 -0.02076 -0.02207 30 1PX 0.03197 0.00568 0.20022 -0.10970 0.11630 31 1PY -0.09363 -0.09571 -0.04432 -0.19104 -0.56125 32 1PZ -0.04962 -0.13632 0.42618 -0.22195 0.03006 33 15 H 1S 0.12470 0.11916 -0.24208 0.19875 0.17008 34 16 H 1S 0.07770 -0.02124 0.28215 -0.07457 0.25519 11 12 13 14 15 O O O O O Eigenvalues -- -0.50175 -0.46227 -0.46105 -0.44023 -0.42925 1 1 C 1S 0.05073 0.00703 -0.05268 -0.00572 -0.01051 2 1PX -0.08805 0.31300 0.11362 0.07374 0.10604 3 1PY 0.48463 -0.04576 0.01155 0.33000 0.05720 4 1PZ 0.11761 -0.22611 0.29482 0.03726 0.23682 5 2 H 1S 0.18664 -0.09107 0.20053 0.15839 0.18464 6 3 H 1S -0.34738 0.08473 -0.05387 -0.26970 -0.06273 7 4 C 1S 0.06369 -0.02306 0.06557 -0.04697 0.02028 8 1PX 0.14279 0.28444 -0.25123 0.04280 -0.14714 9 1PY 0.00419 0.18499 -0.02583 -0.38708 0.00509 10 1PZ 0.20149 -0.27625 -0.20662 -0.19828 -0.13774 11 5 H 1S -0.12702 -0.05431 0.27267 0.22237 0.16205 12 6 C 1S -0.06364 -0.02314 -0.06558 -0.04693 -0.02032 13 1PX -0.14283 0.28494 0.25107 0.04170 0.14727 14 1PY 0.00392 -0.18433 -0.02499 0.38722 0.00568 15 1PZ -0.20116 -0.27627 0.20671 -0.19841 0.13747 16 7 H 1S 0.12688 -0.05450 -0.27251 0.22263 -0.16186 17 8 C 1S -0.05076 0.00699 0.05269 -0.00576 0.01050 18 1PX 0.08681 0.31273 -0.11408 0.07457 -0.10612 19 1PY 0.48478 0.04680 0.01127 -0.32984 0.05669 20 1PZ -0.11757 -0.22659 -0.29445 0.03748 -0.23675 21 9 H 1S -0.18673 -0.09140 -0.20033 0.15863 -0.18447 22 10 H 1S 0.34731 0.08500 0.05370 -0.26973 0.06244 23 11 C 1S -0.02234 -0.01007 0.00112 -0.00361 0.00035 24 1PX -0.00010 -0.30325 -0.11904 -0.16850 0.15852 25 1PY -0.00314 -0.03448 0.00166 0.10844 0.00126 26 1PZ -0.04559 0.18941 -0.27000 0.04908 0.37571 27 12 H 1S -0.03481 -0.02513 -0.20547 0.00873 0.28235 28 13 H 1S 0.02468 -0.09156 0.19991 0.03142 -0.27938 29 14 C 1S 0.02234 -0.01004 -0.00109 -0.00357 -0.00034 30 1PX 0.00043 -0.30325 0.11931 -0.16816 -0.15856 31 1PY -0.00390 0.03393 0.00203 -0.10879 0.00069 32 1PZ 0.04538 0.18974 0.26981 0.04937 -0.37571 33 15 H 1S -0.02432 -0.09185 -0.19980 0.03124 0.27937 34 16 H 1S 0.03512 -0.02487 0.20550 0.00893 -0.28238 16 17 18 19 20 O O V V V Eigenvalues -- -0.32755 -0.32533 0.01731 0.03067 0.09826 1 1 C 1S -0.05726 0.04483 0.08127 0.01826 -0.04928 2 1PX -0.46761 0.03791 0.47968 -0.02987 -0.34791 3 1PY -0.16028 0.03922 0.14516 0.00649 -0.09858 4 1PZ 0.26465 0.04094 -0.28362 0.02133 0.17993 5 2 H 1S -0.00602 0.09708 -0.01207 0.07274 0.01732 6 3 H 1S 0.04125 -0.00895 -0.00710 0.00187 -0.02127 7 4 C 1S -0.00051 -0.00638 0.00427 -0.01678 -0.05366 8 1PX -0.20458 0.34300 -0.22912 0.34344 0.30375 9 1PY -0.03539 0.02244 -0.04761 0.00965 0.00327 10 1PZ 0.25237 -0.29806 0.20921 -0.29230 -0.29853 11 5 H 1S -0.05369 0.00694 0.03354 0.01103 0.00103 12 6 C 1S 0.00043 -0.00636 0.00424 0.01677 0.05367 13 1PX 0.20863 0.34047 -0.22870 -0.34373 -0.30364 14 1PY -0.03515 -0.02122 0.04707 0.00892 0.00255 15 1PZ -0.25590 -0.29519 0.20891 0.29270 0.29860 16 7 H 1S 0.05373 0.00638 0.03352 -0.01093 -0.00101 17 8 C 1S 0.05777 0.04412 0.08128 -0.01816 0.04921 18 1PX 0.46830 0.03258 0.47987 0.03061 0.34798 19 1PY -0.15971 -0.03731 -0.14412 0.00636 -0.09776 20 1PZ -0.26440 0.04408 -0.28384 -0.02177 -0.18002 21 9 H 1S 0.00718 0.09703 -0.01193 -0.07275 -0.01729 22 10 H 1S -0.04135 -0.00850 -0.00710 -0.00184 0.02126 23 11 C 1S -0.02602 -0.07494 -0.04539 0.07003 -0.05844 24 1PX -0.21512 0.47871 0.21452 -0.48712 0.34847 25 1PY -0.02353 -0.09937 -0.04198 0.06975 -0.05594 26 1PZ 0.10787 -0.18647 -0.09102 0.19698 -0.14647 27 12 H 1S -0.05225 -0.00981 -0.04853 -0.04307 -0.00080 28 13 H 1S -0.07579 -0.02304 -0.04270 -0.03128 0.00192 29 14 C 1S 0.02514 -0.07526 -0.04530 -0.07014 0.05848 30 1PX 0.22071 0.47597 0.21364 0.48727 -0.34845 31 1PY -0.02190 0.10056 0.04230 0.07077 -0.05663 32 1PZ -0.11005 -0.18516 -0.09066 -0.19708 0.14646 33 15 H 1S 0.07556 -0.02396 -0.04279 0.03125 -0.00193 34 16 H 1S 0.05208 -0.01037 -0.04856 0.04300 0.00082 21 22 23 24 25 V V V V V Eigenvalues -- 0.18495 0.19365 0.20969 0.21010 0.21629 1 1 C 1S 0.03957 -0.14404 -0.02928 -0.01854 -0.14550 2 1PX -0.13025 0.22033 0.00110 0.00921 0.10982 3 1PY 0.22581 -0.08908 0.00181 -0.04002 -0.40388 4 1PZ -0.02704 0.31192 -0.00557 -0.01835 -0.07986 5 2 H 1S -0.07519 -0.20589 0.01968 0.03861 0.28606 6 3 H 1S 0.24692 0.04558 0.02651 -0.02839 -0.29812 7 4 C 1S 0.14339 0.07222 -0.00616 0.02410 0.24210 8 1PX -0.05777 0.29672 -0.00656 0.00118 0.07253 9 1PY 0.56918 -0.06197 -0.03707 -0.01709 -0.15065 10 1PZ -0.04730 0.29524 0.00637 0.00454 0.06976 11 5 H 1S 0.11077 0.31072 -0.01455 -0.02073 -0.16611 12 6 C 1S -0.14340 0.07209 0.00630 0.02414 0.24188 13 1PX 0.05656 0.29667 0.00669 0.00118 0.07207 14 1PY 0.56928 0.06259 -0.03696 0.01742 0.15077 15 1PZ 0.04741 0.29513 -0.00631 0.00463 0.06964 16 7 H 1S -0.11079 0.31076 0.01449 -0.02086 -0.16610 17 8 C 1S -0.03958 -0.14402 0.02915 -0.01885 -0.14536 18 1PX 0.12976 0.22020 -0.00102 0.00918 0.10878 19 1PY 0.22606 0.08945 0.00205 0.04000 0.40408 20 1PZ 0.02702 0.31181 0.00550 -0.01828 -0.07996 21 9 H 1S 0.07524 -0.20584 -0.01947 0.03871 0.28616 22 10 H 1S -0.24691 0.04555 -0.02666 -0.02811 -0.29820 23 11 C 1S -0.01089 0.00311 -0.20529 -0.02419 -0.01628 24 1PX 0.00019 -0.01144 0.06676 -0.17246 0.00053 25 1PY 0.02358 0.00180 0.62746 -0.02406 -0.01614 26 1PZ -0.00049 -0.00454 -0.02776 -0.39915 0.04775 27 12 H 1S -0.00906 0.00540 -0.16383 0.41307 -0.02799 28 13 H 1S -0.00327 -0.00747 -0.16806 -0.36502 0.06341 29 14 C 1S 0.01087 0.00309 0.20506 -0.02570 -0.01620 30 1PX -0.00025 -0.01141 -0.06948 -0.17189 0.00048 31 1PY 0.02360 -0.00193 0.62752 0.01858 0.01631 32 1PZ 0.00048 -0.00453 0.02427 -0.39944 0.04773 33 15 H 1S 0.00330 -0.00749 0.16525 -0.36639 0.06342 34 16 H 1S 0.00907 0.00534 0.16708 0.41177 -0.02798 26 27 28 29 30 V V V V V Eigenvalues -- 0.21822 0.22492 0.22901 0.23495 0.23825 1 1 C 1S 0.21335 -0.16688 0.39966 -0.00826 0.18653 2 1PX -0.23196 -0.01931 0.04602 0.01076 0.05122 3 1PY 0.03841 -0.11580 -0.14278 0.01533 -0.36967 4 1PZ -0.34136 -0.15132 0.14477 -0.01115 -0.00783 5 2 H 1S 0.20142 0.31427 -0.32113 -0.00311 -0.02462 6 3 H 1S -0.14863 -0.00138 -0.38455 0.00006 -0.43416 7 4 C 1S -0.35221 0.34016 -0.00612 -0.07380 0.15143 8 1PX -0.24860 -0.13169 -0.05833 0.04258 0.07833 9 1PY 0.03088 0.05525 0.03317 0.00481 0.28453 10 1PZ -0.17387 -0.15567 -0.08055 0.07044 0.10167 11 5 H 1S 0.04827 -0.39970 -0.05188 0.11432 0.11026 12 6 C 1S 0.35238 -0.34024 -0.00633 0.07382 -0.15142 13 1PX 0.24866 0.13164 -0.05824 -0.04259 -0.07895 14 1PY 0.03146 0.05543 -0.03313 0.00473 0.28441 15 1PZ 0.17394 0.15571 -0.08045 -0.07042 -0.10158 16 7 H 1S -0.04830 0.39983 -0.05171 -0.11431 -0.11026 17 8 C 1S -0.21346 0.16675 0.39961 0.00831 -0.18667 18 1PX 0.23212 0.01956 0.04581 -0.01076 -0.05049 19 1PY 0.03905 -0.11582 0.14268 0.01538 -0.36986 20 1PZ 0.34131 0.15111 0.14481 0.01119 0.00771 21 9 H 1S -0.20131 -0.31406 -0.32117 0.00307 0.02472 22 10 H 1S 0.14846 0.00146 -0.38441 -0.00016 0.43434 23 11 C 1S -0.00714 0.08908 0.09918 0.47080 -0.02682 24 1PX -0.01918 0.03853 0.02241 0.13194 0.00492 25 1PY 0.00763 -0.02375 0.06797 -0.03085 0.04029 26 1PZ 0.00283 0.01454 -0.01953 0.06229 0.02910 27 12 H 1S 0.00305 -0.07172 -0.07825 -0.40771 -0.02321 28 13 H 1S 0.00447 -0.03601 -0.10347 -0.25310 0.01886 29 14 C 1S 0.00712 -0.08905 0.09928 -0.47073 0.02683 30 1PX 0.01921 -0.03848 0.02256 -0.13192 -0.00499 31 1PY 0.00768 -0.02386 -0.06789 -0.03124 0.04024 32 1PZ -0.00268 -0.01452 -0.01962 -0.06234 -0.02910 33 15 H 1S -0.00432 0.03599 -0.10362 0.25299 -0.01884 34 16 H 1S -0.00318 0.07171 -0.07821 0.40770 0.02315 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24446 0.24461 0.24928 1 1 C 1S 0.09244 -0.00072 0.10181 0.31160 2 1PX -0.12646 0.00485 0.04622 0.02337 3 1PY -0.14334 -0.02434 0.01145 0.08962 4 1PZ -0.22871 -0.01021 0.05710 0.17358 5 2 H 1S 0.17194 0.01544 -0.12860 -0.38431 6 3 H 1S -0.19920 -0.02467 -0.06158 -0.10416 7 4 C 1S -0.29824 0.01267 0.01765 0.06276 8 1PX 0.06782 0.01013 -0.03863 -0.19788 9 1PY 0.24350 0.02367 -0.01515 -0.05224 10 1PZ 0.12829 0.01389 -0.02883 -0.26126 11 5 H 1S 0.39645 0.01076 -0.05157 -0.28372 12 6 C 1S -0.29814 -0.01260 0.01764 -0.06277 13 1PX 0.06833 -0.01050 -0.03847 0.19808 14 1PY -0.24339 0.02370 0.01489 -0.05190 15 1PZ 0.12813 -0.01411 -0.02854 0.26124 16 7 H 1S 0.39631 -0.01111 -0.05127 0.28376 17 8 C 1S 0.09240 0.00168 0.10162 -0.31173 18 1PX -0.12685 -0.00443 0.04627 -0.02369 19 1PY 0.14313 -0.02437 -0.01120 0.08965 20 1PZ -0.22866 0.01063 0.05689 -0.17362 21 9 H 1S 0.17202 -0.01651 -0.12829 0.38448 22 10 H 1S -0.19917 0.02400 -0.06165 0.10422 23 11 C 1S -0.04520 0.10612 -0.35955 0.06489 24 1PX -0.00373 -0.16426 -0.05123 -0.01038 25 1PY -0.03329 -0.00670 -0.27297 0.01627 26 1PZ 0.00753 -0.45098 0.04940 0.00108 27 12 H 1S 0.04091 0.27245 0.33025 -0.05605 28 13 H 1S 0.04579 -0.42482 0.37592 -0.05683 29 14 C 1S -0.04514 -0.10901 -0.35882 -0.06469 30 1PX -0.00384 0.16379 -0.05322 0.01037 31 1PY 0.03327 -0.00386 0.27287 0.01614 32 1PZ 0.00740 0.45134 0.04558 -0.00112 33 15 H 1S 0.04565 0.42779 0.37253 0.05662 34 16 H 1S 0.04094 -0.26974 0.33252 0.05585 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12398 2 1PX 0.03121 0.98515 3 1PY -0.03046 0.00282 1.08812 4 1PZ 0.03544 0.02433 0.04795 1.07116 5 2 H 1S 0.55216 0.24645 0.30671 0.70775 0.85080 6 3 H 1S 0.55287 0.07358 -0.80665 -0.10567 -0.00635 7 4 C 1S 0.29852 -0.33426 0.25580 -0.27035 0.00167 8 1PX 0.36434 0.19582 0.34444 -0.51678 -0.02994 9 1PY -0.23848 0.30695 -0.06589 0.18023 0.00604 10 1PZ 0.25174 -0.62774 0.12710 0.07684 0.00068 11 5 H 1S -0.01270 0.01420 -0.00701 0.02011 0.07758 12 6 C 1S -0.00276 0.00243 -0.01311 -0.00891 -0.01653 13 1PX 0.00708 0.00222 0.01873 0.01477 0.03879 14 1PY 0.00749 -0.02567 0.01552 -0.00068 0.01713 15 1PZ -0.01581 0.02077 -0.00111 -0.01488 -0.03439 16 7 H 1S 0.03982 -0.05912 0.02663 -0.02003 0.00759 17 8 C 1S -0.03375 -0.04135 -0.02950 0.01849 0.00452 18 1PX -0.04140 -0.22928 -0.07249 0.12794 0.00087 19 1PY 0.02941 0.07195 0.02695 -0.04441 -0.01640 20 1PZ 0.01851 0.12801 0.04474 -0.11513 0.00242 21 9 H 1S 0.00453 0.00084 0.01641 0.00243 0.04884 22 10 H 1S 0.01343 0.01321 0.00997 -0.00218 0.00060 23 11 C 1S -0.00427 0.00869 -0.00407 -0.01254 -0.00851 24 1PX 0.03245 0.00863 0.00737 0.01820 0.05385 25 1PY -0.00089 0.02250 0.01021 -0.01453 -0.00729 26 1PZ -0.01398 -0.00302 -0.00282 -0.00980 -0.01925 27 12 H 1S 0.00897 0.03439 0.01421 -0.02080 0.00584 28 13 H 1S 0.00881 0.03337 0.01343 -0.01840 0.00253 29 14 C 1S 0.01373 0.10895 0.04836 -0.06668 0.00532 30 1PX -0.13451 -0.39955 -0.14945 0.22188 -0.02225 31 1PY -0.01956 -0.08615 -0.01756 0.05011 0.00132 32 1PZ 0.04803 0.17371 0.05811 -0.09423 0.01236 33 15 H 1S 0.00667 0.01392 0.00273 -0.01082 0.00104 34 16 H 1S -0.00044 0.02489 0.00042 -0.01252 0.00610 6 7 8 9 10 6 3 H 1S 0.86534 7 4 C 1S -0.01343 1.10056 8 1PX -0.01605 -0.05275 1.00952 9 1PY 0.00250 -0.02904 0.02695 0.99314 10 1PZ -0.00266 -0.03461 0.00520 0.02304 1.05071 11 5 H 1S -0.01991 0.56720 -0.42508 -0.38045 -0.56419 12 6 C 1S 0.04892 0.28491 -0.01709 0.48755 0.03094 13 1PX -0.00300 -0.01606 0.36974 -0.01248 -0.24235 14 1PY -0.06705 -0.48759 0.01469 -0.64803 -0.01689 15 1PZ 0.00970 0.03083 -0.24247 0.01615 0.31148 16 7 H 1S -0.01274 -0.01954 0.00767 -0.01994 -0.01000 17 8 C 1S 0.01343 -0.00277 0.00710 -0.00747 -0.01580 18 1PX 0.01323 0.00239 0.00220 0.02563 0.02080 19 1PY -0.00994 0.01312 -0.01878 0.01553 0.00117 20 1PZ -0.00218 -0.00890 0.01476 0.00071 -0.01489 21 9 H 1S 0.00060 -0.01653 0.03883 -0.01704 -0.03439 22 10 H 1S 0.00219 0.04892 -0.00316 0.06704 0.00972 23 11 C 1S 0.00903 -0.00625 -0.03931 -0.00583 0.02947 24 1PX 0.00546 0.01329 0.21620 0.02346 -0.17257 25 1PY -0.01366 -0.00011 -0.02909 -0.00579 0.02445 26 1PZ -0.00214 -0.00548 -0.08629 -0.01119 0.06741 27 12 H 1S -0.00197 0.00204 0.00864 0.00213 -0.00718 28 13 H 1S -0.00232 0.00161 0.00248 -0.00098 -0.00104 29 14 C 1S -0.00498 -0.00181 -0.02102 -0.00431 0.02367 30 1PX 0.00256 0.00221 -0.00769 0.00047 0.01323 31 1PY -0.00106 0.00068 0.02388 0.00601 -0.02094 32 1PZ -0.00024 0.00571 -0.00271 -0.00784 0.00323 33 15 H 1S 0.00619 0.00072 -0.02825 -0.00433 0.02080 34 16 H 1S 0.00680 0.00802 -0.03159 -0.00799 0.03351 11 12 13 14 15 11 5 H 1S 0.86249 12 6 C 1S -0.01954 1.10056 13 1PX 0.00764 -0.05282 1.00960 14 1PY 0.01995 0.02894 -0.02692 0.99303 15 1PZ -0.01001 -0.03460 0.00527 -0.02304 1.05067 16 7 H 1S -0.01510 0.56720 -0.42601 0.37969 -0.56400 17 8 C 1S 0.03982 0.29854 0.36387 0.23920 0.25175 18 1PX -0.05910 -0.33379 0.19690 -0.30628 -0.62761 19 1PY -0.02673 -0.25642 -0.34377 -0.06717 -0.12837 20 1PZ -0.01999 -0.27032 -0.51655 -0.18126 0.07711 21 9 H 1S 0.00759 0.00167 -0.02991 -0.00610 0.00067 22 10 H 1S -0.01274 -0.01343 -0.01603 -0.00254 -0.00266 23 11 C 1S 0.00346 -0.00181 -0.02102 0.00426 0.02368 24 1PX -0.00329 0.00221 -0.00768 -0.00050 0.01320 25 1PY 0.00006 -0.00067 -0.02389 0.00596 0.02098 26 1PZ 0.00160 0.00572 -0.00272 0.00784 0.00325 27 12 H 1S 0.00247 0.00801 -0.03162 0.00791 0.03353 28 13 H 1S 0.00308 0.00072 -0.02821 0.00425 0.02077 29 14 C 1S 0.00421 -0.00624 -0.03932 0.00574 0.02948 30 1PX -0.02531 0.01330 0.21610 -0.02294 -0.17252 31 1PY -0.00145 0.00013 0.02952 -0.00576 -0.02479 32 1PZ 0.00860 -0.00548 -0.08625 0.01099 0.06740 33 15 H 1S 0.00669 0.00161 0.00247 0.00099 -0.00103 34 16 H 1S 0.00014 0.00203 0.00865 -0.00211 -0.00719 16 17 18 19 20 16 7 H 1S 0.86250 17 8 C 1S -0.01270 1.12398 18 1PX 0.01420 0.03115 0.98522 19 1PY 0.00703 0.03052 -0.00305 1.08814 20 1PZ 0.02011 0.03544 0.02443 -0.04791 1.07116 21 9 H 1S 0.07759 0.55216 0.24738 -0.30641 0.70755 22 10 H 1S -0.01991 0.55288 0.07191 0.80682 -0.10548 23 11 C 1S 0.00420 0.01370 0.10896 -0.04810 -0.06671 24 1PX -0.02528 -0.13450 -0.39989 0.14860 0.22214 25 1PY 0.00139 0.01928 0.08537 -0.01708 -0.04971 26 1PZ 0.00860 0.04802 0.17384 -0.05778 -0.09435 27 12 H 1S 0.00015 -0.00043 0.02492 -0.00036 -0.01255 28 13 H 1S 0.00670 0.00667 0.01389 -0.00270 -0.01079 29 14 C 1S 0.00346 -0.00427 0.00868 0.00409 -0.01256 30 1PX -0.00329 0.03245 0.00871 -0.00740 0.01816 31 1PY -0.00007 0.00095 -0.02249 0.01014 0.01458 32 1PZ 0.00160 -0.01399 -0.00306 0.00282 -0.00979 33 15 H 1S 0.00308 0.00882 0.03343 -0.01338 -0.01844 34 16 H 1S 0.00247 0.00896 0.03438 -0.01412 -0.02080 21 22 23 24 25 21 9 H 1S 0.85078 22 10 H 1S -0.00634 0.86533 23 11 C 1S 0.00532 -0.00498 1.11902 24 1PX -0.02227 0.00257 0.01107 1.02283 25 1PY -0.00137 0.00106 0.05839 0.00967 1.02277 26 1PZ 0.01239 -0.00026 -0.00610 0.03904 -0.00809 27 12 H 1S 0.00611 0.00681 0.55475 0.38338 0.39921 28 13 H 1S 0.00105 0.00619 0.55445 -0.14489 0.39616 29 14 C 1S -0.00851 0.00903 0.30557 -0.07344 -0.49439 30 1PX 0.05382 0.00540 -0.07446 0.66172 -0.05042 31 1PY 0.00739 0.01367 0.49426 0.05311 -0.64642 32 1PZ -0.01923 -0.00214 0.03011 -0.22475 0.02010 33 15 H 1S 0.00253 -0.00233 -0.00745 0.01683 0.01204 34 16 H 1S 0.00585 -0.00197 -0.00971 0.01900 0.01502 26 27 28 29 30 26 1PZ 1.11571 27 12 H 1S 0.59505 0.86255 28 13 H 1S -0.69521 -0.01060 0.85614 29 14 C 1S 0.03043 -0.00971 -0.00744 1.11901 30 1PX -0.22474 0.01902 0.01684 0.01118 1.02287 31 1PY -0.02007 -0.01500 -0.01201 -0.05837 -0.00964 32 1PZ 0.19352 -0.01895 0.00266 -0.00605 0.03898 33 15 H 1S 0.00263 0.07691 -0.02616 0.55445 -0.14388 34 16 H 1S -0.01897 -0.02605 0.07692 0.55473 0.38422 31 32 33 34 31 1PY 1.02274 32 1PZ 0.00822 1.11573 33 15 H 1S -0.39688 -0.69500 0.85613 34 16 H 1S -0.39799 0.59533 -0.01060 0.86255 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12398 2 1PX 0.00000 0.98515 3 1PY 0.00000 0.00000 1.08812 4 1PZ 0.00000 0.00000 0.00000 1.07116 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85080 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.86534 7 4 C 1S 0.00000 1.10056 8 1PX 0.00000 0.00000 1.00952 9 1PY 0.00000 0.00000 0.00000 0.99314 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.05071 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.86249 12 6 C 1S 0.00000 1.10056 13 1PX 0.00000 0.00000 1.00960 14 1PY 0.00000 0.00000 0.00000 0.99303 15 1PZ 0.00000 0.00000 0.00000 0.00000 1.05067 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.86250 17 8 C 1S 0.00000 1.12398 18 1PX 0.00000 0.00000 0.98522 19 1PY 0.00000 0.00000 0.00000 1.08814 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.07116 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.85078 22 10 H 1S 0.00000 0.86533 23 11 C 1S 0.00000 0.00000 1.11902 24 1PX 0.00000 0.00000 0.00000 1.02283 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02277 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.11571 27 12 H 1S 0.00000 0.86255 28 13 H 1S 0.00000 0.00000 0.85614 29 14 C 1S 0.00000 0.00000 0.00000 1.11901 30 1PX 0.00000 0.00000 0.00000 0.00000 1.02287 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PY 1.02274 32 1PZ 0.00000 1.11573 33 15 H 1S 0.00000 0.00000 0.85613 34 16 H 1S 0.00000 0.00000 0.00000 0.86255 Gross orbital populations: 1 1 1 C 1S 1.12398 2 1PX 0.98515 3 1PY 1.08812 4 1PZ 1.07116 5 2 H 1S 0.85080 6 3 H 1S 0.86534 7 4 C 1S 1.10056 8 1PX 1.00952 9 1PY 0.99314 10 1PZ 1.05071 11 5 H 1S 0.86249 12 6 C 1S 1.10056 13 1PX 1.00960 14 1PY 0.99303 15 1PZ 1.05067 16 7 H 1S 0.86250 17 8 C 1S 1.12398 18 1PX 0.98522 19 1PY 1.08814 20 1PZ 1.07116 21 9 H 1S 0.85078 22 10 H 1S 0.86533 23 11 C 1S 1.11902 24 1PX 1.02283 25 1PY 1.02277 26 1PZ 1.11571 27 12 H 1S 0.86255 28 13 H 1S 0.85614 29 14 C 1S 1.11901 30 1PX 1.02287 31 1PY 1.02274 32 1PZ 1.11573 33 15 H 1S 0.85613 34 16 H 1S 0.86255 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268419 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.850797 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.865340 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153938 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862494 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153861 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862498 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.268491 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850785 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865335 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280318 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862545 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.856139 0.000000 0.000000 0.000000 14 C 0.000000 4.280355 0.000000 0.000000 15 H 0.000000 0.000000 0.856134 0.000000 16 H 0.000000 0.000000 0.000000 0.862551 Mulliken charges: 1 1 C -0.268419 2 H 0.149203 3 H 0.134660 4 C -0.153938 5 H 0.137506 6 C -0.153861 7 H 0.137502 8 C -0.268491 9 H 0.149215 10 H 0.134665 11 C -0.280318 12 H 0.137455 13 H 0.143861 14 C -0.280355 15 H 0.143866 16 H 0.137449 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015444 4 C -0.016432 6 C -0.016359 8 C 0.015389 11 C 0.000998 14 C 0.000960 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5316 Y= 0.0005 Z= 0.1478 Tot= 0.5517 N-N= 1.440470619172D+02 E-N=-2.461440488514D+02 KE=-2.102705533126D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057664 -1.075210 2 O -0.952667 -0.971429 3 O -0.926214 -0.941258 4 O -0.805967 -0.818327 5 O -0.751848 -0.777569 6 O -0.656493 -0.680201 7 O -0.619265 -0.613091 8 O -0.588266 -0.586496 9 O -0.530480 -0.499584 10 O -0.512341 -0.489802 11 O -0.501747 -0.505150 12 O -0.462273 -0.453806 13 O -0.461054 -0.480597 14 O -0.440234 -0.447721 15 O -0.429252 -0.457701 16 O -0.327549 -0.360856 17 O -0.325335 -0.354729 18 V 0.017315 -0.260071 19 V 0.030666 -0.254561 20 V 0.098258 -0.218325 21 V 0.184946 -0.168039 22 V 0.193653 -0.188132 23 V 0.209692 -0.151708 24 V 0.210100 -0.237059 25 V 0.216289 -0.211606 26 V 0.218223 -0.178901 27 V 0.224917 -0.243696 28 V 0.229010 -0.244547 29 V 0.234951 -0.245866 30 V 0.238251 -0.189011 31 V 0.239726 -0.207085 32 V 0.244456 -0.201743 33 V 0.244614 -0.228606 34 V 0.249276 -0.209644 Total kinetic energy from orbitals=-2.102705533126D+01 1|1| IMPERIAL COLLEGE-CHWS-134|FTS|RPM6|ZDO|C6H10|YTL14|27-Feb-2017|0| |# opt=(calcfc,ts,noeigen) pm6 geom=connectivity pop=full gfprint||Tit le Card Required||0,1|C,0.3879935529,1.4101820672,0.5054131859|H,0.082 3687805,1.0403537019,1.4791966175|H,0.2734030367,2.4806038525,0.397608 3123|C,1.2602873179,0.7052119367,-0.2982930733|H,1.8386365933,1.222306 5427,-1.0634757647|C,1.2601586441,-0.7058790734,-0.2980389594|H,1.8386 272443,-1.2233778708,-1.0628580774|C,0.38752387,-1.410342464,0.5057060 693|H,0.0815096945,-1.0400239487,1.479172017|H,0.2726769596,-2.4807739 663,0.3983227835|C,-1.4561340025,-0.6906099448,-0.2395204269|H,-1.9757 495853,-1.2468864608,0.5305391869|H,-1.3016818578,-1.2426597743,-1.158 7489936|C,-1.4560174554,0.6911630272,-0.2391932565|H,-1.3017185688,1.2 436296784,-1.1582032093|H,-1.9755692242,1.2470876965,0.5311695886||Ver sion=EM64W-G09RevD.01|State=1-A|HF=0.1128602|RMSD=8.477e-009|RMSF=1.38 5e-005|Dipole=-0.2085361,0.0000653,0.060272|PG=C01 [X(C6H10)]||@ THE WORLD IS NOT A HAMBURGER - YOU CAN'T HAVE IT YOUR WAY. Job cpu time: 0 days 0 hours 0 minutes 13.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 27 20:55:18 2017.