Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7148. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 09-Mar-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\kh1015\Desktop\Imperial\Computational\Y3 TS\Exercise 1 \Cyclohexene Fragment TS.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine 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=2,75=-5,140=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=1,75=-5,135=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 0.42267 1.42665 0.51546 C -1.49802 0.67812 -0.2531 C -1.49755 -0.67892 -0.25317 C 0.4235 -1.42645 0.51545 C 1.25326 -0.71928 -0.29322 C 1.25286 0.72001 -0.29319 H -1.95686 -1.2545 0.54024 H -1.95781 1.25325 0.54039 H -1.28114 1.25004 -1.14685 H 0.31003 2.49867 0.4224 H 0.03222 1.03385 1.44848 H 0.03291 -1.03408 1.44859 H 0.31153 -2.49854 0.42232 H 1.82485 -1.21348 -1.079 H 1.82422 1.21455 -1.07894 H -1.28023 -1.25057 -1.14699 Add virtual bond connecting atoms C1 and C2 Dist= 4.16D+00. Add virtual bond connecting atoms C4 and C3 Dist= 4.16D+00. Add virtual bond connecting atoms H11 and C2 Dist= 4.38D+00. Add virtual bond connecting atoms H11 and H8 Dist= 4.15D+00. Add virtual bond connecting atoms H12 and C3 Dist= 4.38D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.2 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3574 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.0819 calculate D2E/DX2 analytically ! ! R4 R(1,11) 1.085 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.357 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0825 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.083 calculate D2E/DX2 analytically ! ! R8 R(2,11) 2.3159 calculate D2E/DX2 analytically ! ! R9 R(3,4) 2.2 calculate D2E/DX2 analytically ! ! R10 R(3,7) 1.0825 calculate D2E/DX2 analytically ! ! R11 R(3,12) 2.3161 calculate D2E/DX2 analytically ! ! R12 R(3,16) 1.083 calculate D2E/DX2 analytically ! ! R13 R(4,5) 1.3574 calculate D2E/DX2 analytically ! ! R14 R(4,12) 1.085 calculate D2E/DX2 analytically ! ! R15 R(4,13) 1.0819 calculate D2E/DX2 analytically ! ! R16 R(5,6) 1.4393 calculate D2E/DX2 analytically ! ! R17 R(5,14) 1.0901 calculate D2E/DX2 analytically ! ! R18 R(6,15) 1.0901 calculate D2E/DX2 analytically ! ! R19 R(8,11) 2.1984 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 98.5524 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 102.4852 calculate D2E/DX2 analytically ! ! A3 A(6,1,10) 121.8876 calculate D2E/DX2 analytically ! ! A4 A(6,1,11) 122.9501 calculate D2E/DX2 analytically ! ! A5 A(10,1,11) 113.2791 calculate D2E/DX2 analytically ! ! A6 A(1,2,3) 109.8744 calculate D2E/DX2 analytically ! ! A7 A(1,2,8) 86.2145 calculate D2E/DX2 analytically ! ! A8 A(1,2,9) 86.2038 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 122.1054 calculate D2E/DX2 analytically ! ! A10 A(3,2,9) 121.8683 calculate D2E/DX2 analytically ! ! A11 A(3,2,11) 98.8246 calculate D2E/DX2 analytically ! ! A12 A(8,2,9) 114.1678 calculate D2E/DX2 analytically ! ! A13 A(9,2,11) 113.1353 calculate D2E/DX2 analytically ! ! A14 A(2,3,4) 109.8811 calculate D2E/DX2 analytically ! ! A15 A(2,3,7) 122.1098 calculate D2E/DX2 analytically ! ! A16 A(2,3,12) 98.8316 calculate D2E/DX2 analytically ! ! A17 A(2,3,16) 121.8666 calculate D2E/DX2 analytically ! ! A18 A(4,3,7) 86.2019 calculate D2E/DX2 analytically ! ! A19 A(4,3,16) 86.2025 calculate D2E/DX2 analytically ! ! A20 A(7,3,12) 70.1417 calculate D2E/DX2 analytically ! ! A21 A(7,3,16) 114.1668 calculate D2E/DX2 analytically ! ! A22 A(12,3,16) 113.1322 calculate D2E/DX2 analytically ! ! A23 A(3,4,5) 98.5467 calculate D2E/DX2 analytically ! ! A24 A(3,4,13) 102.4891 calculate D2E/DX2 analytically ! ! A25 A(5,4,12) 122.9568 calculate D2E/DX2 analytically ! ! A26 A(5,4,13) 121.8847 calculate D2E/DX2 analytically ! ! A27 A(12,4,13) 113.2733 calculate D2E/DX2 analytically ! ! A28 A(4,5,6) 121.3859 calculate D2E/DX2 analytically ! ! A29 A(4,5,14) 120.9142 calculate D2E/DX2 analytically ! ! A30 A(6,5,14) 116.9681 calculate D2E/DX2 analytically ! ! A31 A(1,6,5) 121.3841 calculate D2E/DX2 analytically ! ! A32 A(1,6,15) 120.9158 calculate D2E/DX2 analytically ! ! A33 A(5,6,15) 116.9682 calculate D2E/DX2 analytically ! ! A34 A(1,11,8) 86.2395 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 52.0909 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 174.9417 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,9) -70.5013 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,3) 177.5719 calculate D2E/DX2 analytically ! ! D5 D(10,1,2,8) -59.5772 calculate D2E/DX2 analytically ! ! D6 D(10,1,2,9) 54.9798 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -60.3637 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,15) 109.5373 calculate D2E/DX2 analytically ! ! D9 D(10,1,6,5) -170.9145 calculate D2E/DX2 analytically ! ! D10 D(10,1,6,15) -1.0135 calculate D2E/DX2 analytically ! ! D11 D(11,1,6,5) 25.7634 calculate D2E/DX2 analytically ! ! D12 D(11,1,6,15) -164.3356 calculate D2E/DX2 analytically ! ! D13 D(6,1,11,8) -118.1616 calculate D2E/DX2 analytically ! ! D14 D(10,1,11,8) 77.2218 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 0.0051 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,7) 98.2712 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,12) 26.2311 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,16) -98.1509 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) -98.2703 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,7) -0.0042 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,12) -72.0443 calculate D2E/DX2 analytically ! ! D22 D(8,2,3,16) 163.5736 calculate D2E/DX2 analytically ! ! D23 D(9,2,3,4) 98.1591 calculate D2E/DX2 analytically ! ! D24 D(9,2,3,7) -163.5748 calculate D2E/DX2 analytically ! ! D25 D(9,2,3,12) 124.3851 calculate D2E/DX2 analytically ! ! D26 D(9,2,3,16) 0.0031 calculate D2E/DX2 analytically ! ! D27 D(11,2,3,4) -26.2221 calculate D2E/DX2 analytically ! ! D28 D(11,2,3,7) 72.044 calculate D2E/DX2 analytically ! ! D29 D(11,2,3,12) 0.0039 calculate D2E/DX2 analytically ! ! D30 D(11,2,3,16) -124.3782 calculate D2E/DX2 analytically ! ! D31 D(8,2,11,1) -122.5284 calculate D2E/DX2 analytically ! ! D32 D(2,3,4,5) -52.0986 calculate D2E/DX2 analytically ! ! D33 D(2,3,4,13) -177.5756 calculate D2E/DX2 analytically ! ! D34 D(7,3,4,5) -174.9505 calculate D2E/DX2 analytically ! ! D35 D(7,3,4,13) 59.5725 calculate D2E/DX2 analytically ! ! D36 D(16,3,4,5) 70.4921 calculate D2E/DX2 analytically ! ! D37 D(16,3,4,13) -54.9849 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,6) 60.366 calculate D2E/DX2 analytically ! ! D39 D(3,4,5,14) -109.5355 calculate D2E/DX2 analytically ! ! D40 D(12,4,5,6) -25.7716 calculate D2E/DX2 analytically ! ! D41 D(12,4,5,14) 164.3269 calculate D2E/DX2 analytically ! ! D42 D(13,4,5,6) 170.9163 calculate D2E/DX2 analytically ! ! D43 D(13,4,5,14) 1.0148 calculate D2E/DX2 analytically ! ! D44 D(4,5,6,1) -0.003 calculate D2E/DX2 analytically ! ! D45 D(4,5,6,15) -170.2854 calculate D2E/DX2 analytically ! ! D46 D(14,5,6,1) 170.2799 calculate D2E/DX2 analytically ! ! D47 D(14,5,6,15) -0.0026 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 0.422667 1.426651 0.515457 2 6 0 -1.498015 0.678122 -0.253102 3 6 0 -1.497550 -0.678917 -0.253171 4 6 0 0.423496 -1.426450 0.515452 5 6 0 1.253255 -0.719275 -0.293216 6 6 0 1.252859 0.720005 -0.293193 7 1 0 -1.956857 -1.254499 0.540240 8 1 0 -1.957809 1.253252 0.540393 9 1 0 -1.281139 1.250036 -1.146849 10 1 0 0.310034 2.498667 0.422395 11 1 0 0.032217 1.033847 1.448480 12 1 0 0.032913 -1.034078 1.448592 13 1 0 0.311529 -2.498538 0.422315 14 1 0 1.824852 -1.213482 -1.079004 15 1 0 1.824219 1.214552 -1.078938 16 1 0 -1.280228 -1.250570 -1.146991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.200000 0.000000 3 C 2.951515 1.357039 0.000000 4 C 2.853101 2.951627 2.200001 0.000000 5 C 2.439022 3.086068 2.751392 1.357402 0.000000 6 C 1.357381 2.751485 3.085990 2.439061 1.439280 7 H 3.584873 2.138914 1.082478 2.386684 3.359454 8 H 2.386913 1.082506 2.138892 3.584974 3.859624 9 H 2.386925 1.083007 2.136903 3.582262 3.321149 10 H 1.081927 2.653247 3.717632 3.927859 3.428836 11 H 1.085024 2.315930 2.858210 2.660207 2.756424 12 H 2.660420 2.858519 2.316129 1.085017 2.149937 13 H 3.927867 3.717769 2.653313 1.081935 2.136495 14 H 3.388028 3.911742 3.464984 2.133411 1.090150 15 H 2.133408 3.465112 3.911683 3.388067 2.164035 16 H 3.582052 2.136895 1.083019 2.386907 2.725755 6 7 8 9 10 6 C 0.000000 7 H 3.859476 0.000000 8 H 3.359703 2.507751 0.000000 9 H 2.725951 3.094440 1.817877 0.000000 10 H 2.136498 4.386221 2.589999 2.559968 0.000000 11 H 2.149858 3.165098 2.198400 2.916740 1.809898 12 H 2.756608 2.198380 3.165388 3.698679 3.689196 13 H 3.428859 2.589810 4.386316 4.364708 4.997205 14 H 2.164035 4.113995 4.797473 3.964934 4.281229 15 H 1.090149 4.797342 4.114300 3.106303 2.489118 16 H 3.320944 1.817853 3.094431 2.500606 4.364480 11 12 13 14 15 11 H 0.000000 12 H 2.067925 0.000000 13 H 3.689007 1.809838 0.000000 14 H 3.827820 3.103542 2.489071 0.000000 15 H 3.103509 3.827992 4.281242 2.428034 0.000000 16 H 3.698316 2.916892 2.560046 3.106046 3.964726 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 0.422666 1.426651 0.515457 2 6 0 -1.498015 0.678121 -0.253102 3 6 0 -1.497550 -0.678918 -0.253171 4 6 0 0.423497 -1.426450 0.515452 5 6 0 1.253255 -0.719275 -0.293216 6 6 0 1.252859 0.720005 -0.293193 7 1 0 -1.956857 -1.254500 0.540240 8 1 0 -1.957810 1.253251 0.540393 9 1 0 -1.281140 1.250035 -1.146849 10 1 0 0.310033 2.498667 0.422395 11 1 0 0.032217 1.033847 1.448480 12 1 0 0.032913 -1.034078 1.448592 13 1 0 0.311530 -2.498538 0.422315 14 1 0 1.824852 -1.213481 -1.079004 15 1 0 1.824218 1.214553 -1.078938 16 1 0 -1.280228 -1.250571 -1.146991 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3410005 3.7756657 2.4050822 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.798723672420 2.695979873855 0.974072768684 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 C2 Shell 2 SP 6 bf 5 - 8 -2.830838729427 1.281463607685 -0.478293258281 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 C3 Shell 3 SP 6 bf 9 - 12 -2.829958979715 -1.282968453608 -0.478423649384 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 C4 Shell 4 SP 6 bf 13 - 16 0.800292414723 -2.695599644979 0.974063320053 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 C5 Shell 5 SP 6 bf 17 - 20 2.368309145802 -1.359231938962 -0.554097732375 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 C6 Shell 6 SP 6 bf 21 - 24 2.367559724950 1.360613089278 -0.554054268674 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 25 - 25 -3.697922985009 -2.370661148248 1.020905851435 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 H8 Shell 8 S 6 bf 26 - 26 -3.699723902252 2.368301450501 1.021194979533 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 H9 Shell 9 S 6 bf 27 - 27 -2.421002917478 2.362224603388 -2.167230320369 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 28 - 28 0.585877337551 4.721796438681 0.798211075305 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 H11 Shell 11 S 6 bf 29 - 29 0.060880401124 1.953687594445 2.737230714367 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 H12 Shell 12 S 6 bf 30 - 30 0.062197215599 -1.954124318375 2.737442363694 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 31 - 31 0.588706260200 -4.721552440073 0.798059897215 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 H14 Shell 14 S 6 bf 32 - 32 3.448471308216 -2.293147389310 -2.039021850883 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 H15 Shell 15 S 6 bf 33 - 33 3.447273273943 2.295171911546 -2.038897128958 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 -2.419279484414 -2.363235902172 -2.167498661480 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 143.6602527568 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=895192. 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) = 0.108683104980 A.U. after 15 cycles NFock= 14 Conv=0.57D-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=2.55D-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=7.71D-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=8.62D-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=9.70D-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 -- -1.05886 -0.95760 -0.93318 -0.80525 -0.75246 Alpha occ. eigenvalues -- -0.66017 -0.62070 -0.58879 -0.53647 -0.51500 Alpha occ. eigenvalues -- -0.50735 -0.46088 -0.45559 -0.43933 -0.42894 Alpha occ. eigenvalues -- -0.33489 -0.33318 Alpha virt. eigenvalues -- 0.01647 0.03775 0.09277 0.17704 0.19504 Alpha virt. eigenvalues -- 0.20994 0.21517 0.21692 0.21981 0.22191 Alpha virt. eigenvalues -- 0.22880 0.23615 0.23707 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 -- -1.05886 -0.95760 -0.93318 -0.80525 -0.75246 1 1 C 1S 0.35202 -0.10679 -0.47067 0.36168 -0.03040 2 1PX 0.04039 -0.10911 -0.05876 -0.07012 -0.15496 3 1PY -0.09988 0.04230 -0.00291 0.08634 0.02570 4 1PZ -0.06136 0.04138 0.06584 0.12253 0.06080 5 2 C 1S 0.27623 0.51251 -0.10382 -0.11755 0.40883 6 1PX 0.04408 -0.03588 -0.02882 0.04639 -0.02466 7 1PY -0.06528 -0.15238 -0.07635 0.07866 0.28790 8 1PZ 0.01240 -0.00245 -0.00918 0.05743 0.00135 9 3 C 1S 0.27624 0.51252 0.10377 -0.11755 -0.40883 10 1PX 0.04404 -0.03598 0.02887 0.04643 0.02447 11 1PY 0.06530 0.15235 -0.07637 -0.07863 0.28792 12 1PZ 0.01241 -0.00243 0.00918 0.05743 -0.00134 13 4 C 1S 0.35200 -0.10674 0.47071 0.36168 0.03042 14 1PX 0.04033 -0.10907 0.05877 -0.07007 0.15495 15 1PY 0.09990 -0.04236 -0.00287 -0.08639 0.02579 16 1PZ -0.06136 0.04136 -0.06585 0.12255 -0.06079 17 5 C 1S 0.41812 -0.29485 0.30016 -0.27894 0.17466 18 1PX -0.08836 -0.01050 -0.08331 -0.14793 0.01919 19 1PY 0.05856 -0.05775 -0.20748 -0.20427 -0.11131 20 1PZ 0.06350 -0.01668 0.07024 0.18318 0.00657 21 6 C 1S 0.41813 -0.29489 -0.30011 -0.27892 -0.17465 22 1PX -0.08834 -0.01052 0.08343 -0.14805 -0.01912 23 1PY -0.05860 0.05772 -0.20743 0.20419 -0.11131 24 1PZ 0.06350 -0.01669 -0.07025 0.18318 -0.00656 25 7 H 1S 0.11412 0.20705 0.07259 -0.00940 -0.29299 26 8 H 1S 0.11410 0.20705 -0.07259 -0.00942 0.29297 27 9 H 1S 0.11922 0.19378 -0.07561 -0.05141 0.27523 28 10 H 1S 0.12130 -0.02382 -0.22147 0.21513 0.01332 29 11 H 1S 0.16364 -0.00995 -0.17158 0.23431 0.04855 30 12 H 1S 0.16362 -0.00994 0.17160 0.23433 -0.04853 31 13 H 1S 0.12130 -0.02381 0.22149 0.21513 -0.01330 32 14 H 1S 0.13869 -0.11940 0.13656 -0.19354 0.11243 33 15 H 1S 0.13869 -0.11942 -0.13653 -0.19352 -0.11243 34 16 H 1S 0.11922 0.19378 0.07559 -0.05142 -0.27522 6 7 8 9 10 O O O O O Eigenvalues -- -0.66017 -0.62070 -0.58879 -0.53647 -0.51500 1 1 C 1S -0.24301 0.06156 -0.00818 -0.00401 0.03420 2 1PX 0.15738 0.02608 -0.08326 -0.25620 -0.01395 3 1PY -0.12090 0.35135 0.10168 0.04829 0.06072 4 1PZ -0.25211 -0.15395 0.14850 0.28942 0.16322 5 2 C 1S 0.14540 0.01526 -0.00413 -0.02413 0.01198 6 1PX -0.02391 -0.00362 -0.18985 0.12402 0.09007 7 1PY 0.09893 0.07493 0.04417 0.21040 -0.56056 8 1PZ -0.04247 -0.13497 0.43507 -0.21055 -0.04491 9 3 C 1S -0.14538 0.01527 -0.00412 -0.02412 0.01200 10 1PX 0.02378 -0.00357 -0.18983 0.12414 0.08967 11 1PY 0.09894 -0.07493 -0.04435 -0.21030 0.56061 12 1PZ 0.04249 -0.13497 0.43506 -0.21055 -0.04489 13 4 C 1S 0.24300 0.06153 -0.00823 -0.00403 0.03419 14 1PX -0.15729 0.02629 -0.08319 -0.25614 -0.01388 15 1PY -0.12105 -0.35128 -0.10172 -0.04842 -0.06080 16 1PZ 0.25214 -0.15398 0.14847 0.28946 0.16324 17 5 C 1S -0.27848 -0.00388 0.02426 -0.01667 -0.01502 18 1PX -0.07028 0.12482 0.19512 0.16121 0.14155 19 1PY 0.15733 -0.30438 0.03853 0.28257 -0.01058 20 1PZ 0.12073 -0.22975 -0.14317 -0.18539 -0.05973 21 6 C 1S 0.27850 -0.00390 0.02423 -0.01669 -0.01502 22 1PX 0.07026 0.12465 0.19513 0.16136 0.14150 23 1PY 0.15738 0.30445 -0.03843 -0.28248 0.01066 24 1PZ -0.12076 -0.22973 -0.14314 -0.18539 -0.05970 25 7 H 1S -0.07808 -0.02785 0.28163 -0.06065 -0.26124 26 8 H 1S 0.07811 -0.02787 0.28163 -0.06070 -0.26123 27 9 H 1S 0.12318 0.11296 -0.24438 0.20130 -0.17483 28 10 H 1S -0.19268 0.26353 0.06233 0.04111 0.04717 29 11 H 1S -0.24333 -0.15225 0.10052 0.23169 0.10870 30 12 H 1S 0.24335 -0.15223 0.10050 0.23172 0.10870 31 13 H 1S 0.19270 0.26349 0.06230 0.04106 0.04720 32 14 H 1S -0.25540 0.23906 0.14022 0.06031 0.08390 33 15 H 1S 0.25545 0.23904 0.14018 0.06029 0.08386 34 16 H 1S -0.12319 0.11297 -0.24438 0.20128 -0.17478 11 12 13 14 15 O O O O O Eigenvalues -- -0.50735 -0.46088 -0.45559 -0.43933 -0.42894 1 1 C 1S -0.05117 0.04329 -0.00056 0.00691 0.00165 2 1PX -0.08074 0.12528 0.30491 0.04670 0.10985 3 1PY 0.48555 0.05884 -0.02007 0.32474 0.07162 4 1PZ -0.08441 -0.30971 0.24061 -0.05817 -0.20289 5 2 C 1S -0.01513 0.00448 0.01984 0.00593 0.00378 6 1PX -0.00432 0.09521 -0.30354 -0.14667 -0.16906 7 1PY -0.00163 0.00506 0.05602 -0.06617 0.00325 8 1PZ -0.03441 -0.24433 -0.18583 -0.03259 0.39448 9 3 C 1S 0.01514 -0.00446 0.01987 0.00594 -0.00379 10 1PX 0.00431 -0.09544 -0.30341 -0.14669 0.16910 11 1PY -0.00155 0.00497 -0.05623 0.06607 0.00337 12 1PZ 0.03442 0.24422 -0.18607 -0.03265 -0.39445 13 4 C 1S 0.05119 -0.04330 -0.00057 0.00691 -0.00164 14 1PX 0.08050 -0.12509 0.30495 0.04688 -0.10994 15 1PY 0.48560 0.05875 0.02020 -0.32472 0.07158 16 1PZ 0.08446 0.30982 0.24042 -0.05822 0.20286 17 5 C 1S 0.05628 0.07485 0.02262 0.05026 0.02054 18 1PX -0.15801 0.24348 0.32310 0.00725 0.11381 19 1PY 0.01081 -0.01941 -0.12699 0.41667 0.00912 20 1PZ 0.22403 -0.21317 0.28136 0.16917 -0.12720 21 6 C 1S -0.05626 -0.07482 0.02265 0.05026 -0.02055 22 1PX 0.15804 -0.24333 0.32313 0.00748 -0.11394 23 1PY 0.01090 -0.01950 0.12717 -0.41667 0.00906 24 1PZ -0.22397 0.21335 0.28131 0.16916 0.12709 25 7 H 1S 0.02366 0.18088 0.02448 0.00165 -0.30057 26 8 H 1S -0.02368 -0.18086 0.02464 0.00170 0.30060 27 9 H 1S 0.02057 0.18399 0.08777 -0.02652 -0.29138 28 10 H 1S 0.34102 0.08209 -0.05804 0.27203 0.06378 29 11 H 1S -0.16652 -0.22931 0.07357 -0.17304 -0.16849 30 12 H 1S 0.16651 0.22932 0.07346 -0.17303 0.16851 31 13 H 1S -0.34103 -0.08213 -0.05800 0.27204 -0.06380 32 14 H 1S -0.15195 0.27864 0.03522 -0.22910 0.14165 33 15 H 1S 0.15194 -0.27866 0.03532 -0.22910 -0.14164 34 16 H 1S -0.02061 -0.18397 0.08795 -0.02647 0.29139 16 17 18 19 20 O O V V V Eigenvalues -- -0.33489 -0.33318 0.01647 0.03775 0.09277 1 1 C 1S -0.05057 0.04388 -0.05596 0.01358 0.03514 2 1PX 0.09740 -0.46343 0.47220 0.07843 -0.34323 3 1PY 0.06126 -0.13761 0.11996 0.00718 -0.08221 4 1PZ -0.00388 -0.28362 0.30021 0.05858 -0.19303 5 2 C 1S 0.06285 -0.03893 0.02806 -0.04775 -0.04230 6 1PX 0.52226 0.14602 0.14050 -0.53131 -0.33868 7 1PY 0.08383 -0.03139 0.02755 -0.05005 -0.03678 8 1PZ 0.20000 0.08578 0.05986 -0.21060 -0.13968 9 3 C 1S 0.06279 0.03901 0.02806 0.04774 0.04228 10 1PX 0.52249 -0.14541 0.14050 0.53137 0.33869 11 1PY -0.08344 -0.03162 -0.02746 -0.04969 -0.03655 12 1PZ 0.20007 -0.08554 0.05987 0.21059 0.13968 13 4 C 1S -0.05052 -0.04396 -0.05598 -0.01357 -0.03515 14 1PX 0.09687 0.46367 0.47232 -0.07840 0.34326 15 1PY -0.06104 -0.13743 -0.11971 0.00714 -0.08202 16 1PZ -0.00418 0.28356 0.30016 -0.05854 0.19298 17 5 C 1S 0.00576 0.00040 -0.00570 0.01571 -0.05105 18 1PX 0.29887 0.26538 -0.28501 0.30662 -0.32991 19 1PY -0.00742 -0.03423 0.04741 -0.00238 -0.00017 20 1PZ 0.24782 0.27016 -0.23997 0.24313 -0.29598 21 6 C 1S 0.00576 -0.00039 -0.00570 -0.01572 0.05104 22 1PX 0.29915 -0.26500 -0.28491 -0.30661 0.32992 23 1PY 0.00762 -0.03436 -0.04756 -0.00255 0.00001 24 1PZ 0.24818 -0.26986 -0.23994 -0.24317 0.29602 25 7 H 1S 0.01683 0.03257 0.03891 -0.03507 0.00342 26 8 H 1S 0.01687 -0.03253 0.03890 0.03509 -0.00341 27 9 H 1S 0.02840 -0.06526 0.03273 0.02624 -0.00178 28 10 H 1S 0.01795 -0.03227 0.00604 0.00015 0.01824 29 11 H 1S -0.08843 0.01456 0.01353 0.05811 -0.01312 30 12 H 1S -0.08838 -0.01466 0.01355 -0.05812 0.01313 31 13 H 1S 0.01792 0.03230 0.00604 -0.00015 -0.01822 32 14 H 1S -0.01416 -0.04238 -0.02511 -0.00784 0.00440 33 15 H 1S -0.01423 0.04235 -0.02510 0.00784 -0.00439 34 16 H 1S 0.02834 0.06530 0.03273 -0.02623 0.00178 21 22 23 24 25 V V V V V Eigenvalues -- 0.17704 0.19504 0.20994 0.21517 0.21692 1 1 C 1S -0.01450 -0.10257 -0.02869 0.04823 0.13824 2 1PX -0.09032 -0.20204 -0.01292 -0.01261 0.12030 3 1PY 0.19052 0.03401 0.05248 -0.00223 -0.42726 4 1PZ -0.00210 0.30679 -0.01231 0.03871 0.01423 5 2 C 1S -0.00525 0.00797 -0.02468 -0.11679 0.01810 6 1PX 0.00044 0.00549 0.16599 -0.06165 0.00846 7 1PY 0.00732 0.00584 -0.02174 0.60623 0.01728 8 1PZ -0.00082 -0.00453 -0.39835 -0.01315 -0.05498 9 3 C 1S 0.00525 0.00798 -0.02480 0.11678 0.01835 10 1PX -0.00045 0.00551 0.16589 0.06138 0.00848 11 1PY 0.00731 -0.00581 0.02125 0.60628 -0.01650 12 1PZ 0.00082 -0.00454 -0.39835 0.01285 -0.05494 13 4 C 1S 0.01450 -0.10260 -0.02870 -0.04841 0.13863 14 1PX 0.09021 -0.20201 -0.01292 0.01247 0.12033 15 1PY 0.19061 -0.03417 -0.05253 -0.00271 0.42775 16 1PZ 0.00212 0.30682 -0.01227 -0.03876 0.01404 17 5 C 1S 0.20716 0.02266 0.03521 0.02389 -0.24518 18 1PX 0.02169 -0.27145 -0.01024 0.02527 0.10827 19 1PY 0.58157 -0.03162 -0.02389 -0.01469 0.14678 20 1PZ -0.02644 0.29573 0.01171 -0.01391 -0.11091 21 6 C 1S -0.20717 0.02264 0.03512 -0.02358 -0.24427 22 1PX -0.02202 -0.27146 -0.01021 -0.02537 0.10818 23 1PY 0.58155 0.03143 0.02392 -0.01452 -0.14680 24 1PZ 0.02646 0.29569 0.01170 0.01402 -0.11084 25 7 H 1S 0.00404 0.00221 0.41183 0.23007 0.03666 26 8 H 1S -0.00405 0.00219 0.41210 -0.22971 0.03647 27 9 H 1S -0.00006 -0.01419 -0.36578 -0.21956 -0.07457 28 10 H 1S -0.24205 0.06703 -0.03223 -0.02914 0.31672 29 11 H 1S 0.08531 -0.25153 0.04086 -0.06940 -0.23284 30 12 H 1S -0.08533 -0.25151 0.04085 0.06970 -0.23300 31 13 H 1S 0.24208 0.06705 -0.03226 0.02878 0.31680 32 14 H 1S 0.08393 0.35017 -0.02118 -0.05103 0.11331 33 15 H 1S -0.08391 0.35018 -0.02116 0.05086 0.11277 34 16 H 1S 0.00006 -0.01417 -0.36603 0.21922 -0.07434 26 27 28 29 30 V V V V V Eigenvalues -- 0.21981 0.22191 0.22880 0.23615 0.23707 1 1 C 1S -0.19624 0.14818 0.41669 0.19821 0.06290 2 1PX -0.25130 -0.01682 -0.05277 -0.04052 -0.00340 3 1PY 0.07963 -0.15092 0.10778 0.36709 0.05569 4 1PZ 0.34920 0.11297 0.13245 -0.02015 0.01828 5 2 C 1S 0.00443 0.07265 0.08808 -0.05085 0.50406 6 1PX 0.01654 -0.01533 -0.00934 0.01449 -0.09626 7 1PY -0.01913 -0.09713 0.06180 -0.02664 -0.13370 8 1PZ -0.00192 0.01589 -0.01662 -0.02135 0.07804 9 3 C 1S -0.00440 -0.07261 0.08805 0.05084 -0.50397 10 1PX -0.01652 0.01537 -0.00927 -0.01447 0.09633 11 1PY -0.01916 -0.09716 -0.06180 -0.02664 -0.13369 12 1PZ 0.00193 -0.01590 -0.01664 0.02137 -0.07808 13 4 C 1S 0.19629 -0.14796 0.41661 -0.19831 -0.06297 14 1PX 0.25106 0.01706 -0.05281 0.04016 0.00336 15 1PY 0.07925 -0.15022 -0.10786 0.36708 0.05574 16 1PZ -0.34916 -0.11295 0.13266 0.02033 -0.01824 17 5 C 1S -0.32770 0.35275 -0.01970 -0.09652 -0.05938 18 1PX 0.24195 0.11704 0.07669 0.07536 -0.03176 19 1PY 0.09372 0.03430 0.04172 -0.25846 -0.02426 20 1PZ -0.19564 -0.16529 -0.10067 -0.11126 0.05133 21 6 C 1S 0.32795 -0.35311 -0.01985 0.09679 0.05945 22 1PX -0.24211 -0.11688 0.07685 -0.07521 0.03178 23 1PY 0.09370 0.03403 -0.04171 -0.25831 -0.02418 24 1PZ 0.19574 0.16511 -0.10075 0.11120 -0.05135 25 7 H 1S -0.01188 0.01341 -0.06108 -0.07102 0.37209 26 8 H 1S 0.01184 -0.01345 -0.06111 0.07102 -0.37215 27 9 H 1S 0.00480 0.00849 -0.09554 0.03409 -0.21795 28 10 H 1S 0.09041 0.03994 -0.36877 -0.44743 -0.07136 29 11 H 1S -0.21492 -0.28608 -0.33414 -0.01875 -0.03268 30 12 H 1S 0.21502 0.28571 -0.33429 0.01869 0.03268 31 13 H 1S -0.09097 -0.03947 -0.36873 0.44746 0.07144 32 14 H 1S 0.04192 -0.42052 -0.06149 -0.13810 0.07371 33 15 H 1S -0.04202 0.42066 -0.06147 0.13781 -0.07380 34 16 H 1S -0.00480 -0.00854 -0.09553 -0.03405 0.21783 31 32 33 34 V V V V Eigenvalues -- 0.23880 0.24631 0.24633 0.24903 1 1 C 1S 0.10548 0.01836 0.08722 -0.32300 2 1PX 0.14478 0.00045 -0.03607 0.03660 3 1PY 0.13566 -0.01340 -0.01766 0.10653 4 1PZ -0.23990 0.00737 0.04813 -0.16162 5 2 C 1S -0.03529 0.07180 -0.37329 0.07766 6 1PX 0.00099 0.17094 0.01338 0.00336 7 1PY -0.02602 -0.05417 -0.27781 0.01490 8 1PZ 0.00000 -0.44319 0.09211 0.00535 9 3 C 1S -0.03539 -0.15882 -0.34550 -0.07764 10 1PX 0.00097 -0.16282 0.05358 -0.00337 11 1PY 0.02599 0.01353 0.28278 0.01488 12 1PZ 0.00004 0.45238 -0.01631 -0.00537 13 4 C 1S 0.10526 0.00299 0.08911 0.32295 14 1PX 0.14486 -0.00906 -0.03492 -0.03664 15 1PY -0.13532 -0.00879 0.02031 0.10639 16 1PZ -0.23992 0.00436 0.04850 0.16162 17 5 C 1S -0.30684 0.01048 0.00465 0.03666 18 1PX -0.05355 -0.00269 0.03502 0.19306 19 1PY 0.24582 0.00819 -0.00749 -0.04727 20 1PZ 0.11582 0.00725 -0.02643 -0.25956 21 6 C 1S -0.30682 -0.00904 0.00702 -0.03664 22 1PX -0.05343 0.01097 0.03336 -0.19309 23 1PY -0.24602 0.00978 0.00535 -0.04739 24 1PZ 0.11584 -0.01336 -0.02393 0.25960 25 7 H 1S 0.03407 -0.23111 0.36763 0.07276 26 8 H 1S 0.03405 0.31214 0.30172 -0.07277 27 9 H 1S 0.03165 -0.37445 0.42485 -0.06000 28 10 H 1S -0.19854 0.00271 -0.04831 0.10263 29 11 H 1S 0.17782 -0.02555 -0.11429 0.39361 30 12 H 1S 0.17788 -0.00250 -0.11710 -0.39353 31 13 H 1S -0.19822 -0.01415 -0.04629 -0.10267 32 14 H 1S 0.38211 -0.00153 -0.03686 -0.26080 33 15 H 1S 0.38219 -0.00735 -0.03616 0.26084 34 16 H 1S 0.03173 0.46504 0.32328 0.05997 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12344 2 1PX -0.03581 0.99563 3 1PY 0.03027 0.00951 1.09441 4 1PZ 0.03649 -0.02785 -0.04693 1.06835 5 2 C 1S -0.00262 -0.06289 -0.02881 -0.04485 1.11796 6 1PX 0.08676 -0.27123 -0.09387 -0.15136 -0.00664 7 1PY 0.00665 -0.05214 -0.00790 -0.03377 0.06215 8 1PZ 0.02560 -0.11549 -0.03300 -0.07181 -0.00459 9 3 C 1S -0.00404 -0.00643 0.00409 -0.01101 0.31462 10 1PX -0.03558 0.01709 0.01139 -0.01711 0.05858 11 1PY 0.00162 0.01671 0.00689 0.01122 0.50308 12 1PZ -0.01520 0.00655 0.00467 -0.00958 0.02379 13 4 C 1S -0.02836 0.03016 0.02330 0.01030 -0.00404 14 1PX 0.03017 -0.20974 -0.05843 -0.12482 -0.00642 15 1PY -0.02328 0.05830 0.01994 0.03544 -0.00409 16 1PZ 0.01029 -0.12476 -0.03550 -0.11670 -0.01100 17 5 C 1S -0.00311 -0.00169 0.01544 -0.00848 -0.00471 18 1PX -0.00457 0.00657 0.01666 -0.00897 0.02319 19 1PY -0.00879 -0.02526 0.01928 -0.00056 -0.00329 20 1PZ -0.01411 -0.01297 0.00138 -0.00732 0.01613 21 6 C 1S 0.31088 0.32485 -0.26629 -0.28202 -0.00194 22 1PX -0.34942 0.31166 0.34276 0.57899 0.02382 23 1PY 0.24831 0.29648 -0.06633 -0.18772 0.00340 24 1PZ 0.27251 0.66723 -0.13982 0.10891 0.02572 25 7 H 1S 0.00472 -0.02330 -0.00899 -0.01513 -0.00716 26 8 H 1S -0.00037 -0.02912 -0.00029 -0.01666 0.55532 27 9 H 1S 0.00807 -0.01894 -0.00302 -0.01480 0.55535 28 10 H 1S 0.55335 -0.07001 0.80707 -0.09368 -0.00387 29 11 H 1S 0.55322 -0.30497 -0.32472 0.67532 0.00596 30 12 H 1S 0.00370 0.00015 -0.01565 0.00280 -0.00431 31 13 H 1S 0.01151 -0.01134 -0.00780 -0.00088 0.00764 32 14 H 1S 0.03894 0.05106 -0.02673 -0.02023 0.00264 33 15 H 1S -0.01143 -0.01576 0.00537 0.01970 0.00109 34 16 H 1S 0.00468 -0.02207 -0.00835 -0.01317 -0.00558 6 7 8 9 10 6 1PX 1.02466 7 1PY -0.00449 1.02759 8 1PZ -0.03872 -0.00626 1.11729 9 3 C 1S 0.05890 -0.50305 0.02373 1.11795 10 1PX 0.78094 0.04357 0.26570 -0.00661 1.02464 11 1PY -0.04261 -0.62942 -0.01641 -0.06214 0.00449 12 1PZ 0.26567 0.01650 0.21454 -0.00461 -0.03874 13 4 C 1S -0.03558 -0.00165 -0.01520 -0.00262 0.08677 14 1PX 0.01711 -0.01670 0.00656 -0.06290 -0.27133 15 1PY -0.01139 0.00687 -0.00467 0.02878 0.09373 16 1PZ -0.01708 -0.01123 -0.00957 -0.04484 -0.15136 17 5 C 1S -0.01200 -0.00006 -0.00463 -0.00194 -0.00067 18 1PX 0.17760 0.01883 0.07012 0.02382 -0.00993 19 1PY -0.01371 -0.00353 -0.00679 -0.00339 0.00012 20 1PZ 0.13072 0.01444 0.05032 0.02573 -0.00718 21 6 C 1S -0.00067 -0.00068 0.00645 -0.00471 -0.01199 22 1PX -0.00993 0.02507 0.00054 0.02319 0.17759 23 1PY -0.00012 0.00497 0.00721 0.00330 0.01381 24 1PZ -0.00718 0.02191 0.00393 0.01613 0.13075 25 7 H 1S -0.01290 0.01645 -0.01723 0.55534 -0.33142 26 8 H 1S -0.33174 0.41138 0.61690 -0.00716 -0.01290 27 9 H 1S 0.18561 0.40984 -0.67637 -0.00558 -0.01297 28 10 H 1S 0.00269 0.00072 0.00208 0.00764 -0.00341 29 11 H 1S 0.02872 -0.00123 0.01785 -0.00431 -0.04744 30 12 H 1S -0.04743 -0.00566 -0.01619 0.00594 0.02870 31 13 H 1S -0.00340 -0.01040 -0.00129 -0.00388 0.00268 32 14 H 1S 0.00188 -0.00049 0.00079 0.00109 0.01593 33 15 H 1S 0.01592 -0.00095 0.00418 0.00264 0.00187 34 16 H 1S -0.01297 0.01300 0.00501 0.55533 0.18593 11 12 13 14 15 11 1PY 1.02759 12 1PZ 0.00623 1.11729 13 4 C 1S -0.00660 0.02560 1.12344 14 1PX 0.05197 -0.11552 -0.03580 0.99566 15 1PY -0.00781 0.03295 -0.03028 -0.00957 1.09440 16 1PZ 0.03367 -0.07181 0.03647 -0.02786 0.04692 17 5 C 1S 0.00068 0.00645 0.31087 0.32467 0.26650 18 1PX -0.02508 0.00055 -0.34929 0.31210 -0.34259 19 1PY 0.00496 -0.00721 -0.24852 -0.29628 -0.06672 20 1PZ -0.02192 0.00394 0.27250 0.66714 0.14023 21 6 C 1S 0.00005 -0.00463 -0.00311 -0.00168 -0.01544 22 1PX -0.01870 0.07011 -0.00457 0.00656 -0.01666 23 1PY -0.00353 0.00683 0.00879 0.02525 0.01929 24 1PZ -0.01435 0.05032 -0.01410 -0.01297 -0.00139 25 7 H 1S -0.41170 0.61684 -0.00036 -0.02915 0.00028 26 8 H 1S -0.01645 -0.01723 0.00472 -0.02330 0.00897 27 9 H 1S -0.01301 0.00500 0.00468 -0.02208 0.00834 28 10 H 1S 0.01040 -0.00129 0.01151 -0.01135 0.00779 29 11 H 1S 0.00563 -0.01619 0.00370 0.00014 0.01566 30 12 H 1S 0.00125 0.01783 0.55324 -0.30510 0.32444 31 13 H 1S -0.00071 0.00207 0.55333 -0.06952 -0.80712 32 14 H 1S 0.00096 0.00418 -0.01144 -0.01575 -0.00538 33 15 H 1S 0.00049 0.00079 0.03894 0.05104 0.02676 34 16 H 1S -0.40963 -0.67643 0.00806 -0.01893 0.00301 16 17 18 19 20 16 1PZ 1.06836 17 5 C 1S -0.28201 1.10218 18 1PX 0.57882 0.05187 1.00624 19 1PY 0.18805 -0.02425 -0.02276 0.98862 20 1PZ 0.10884 -0.03834 -0.01117 0.02537 1.04525 21 6 C 1S -0.00847 0.27286 0.01310 0.48053 0.03069 22 1PX -0.00898 0.01336 0.28718 0.01910 0.16642 23 1PY 0.00055 -0.48053 -0.01858 -0.66086 -0.02589 24 1PZ -0.00732 0.03067 0.16642 0.02596 0.22812 25 7 H 1S -0.01666 0.00593 0.03071 -0.00558 0.02771 26 8 H 1S -0.01512 0.00165 -0.00334 0.00181 -0.00222 27 9 H 1S -0.01317 0.00152 -0.00041 -0.00105 0.00102 28 10 H 1S -0.00088 0.05087 0.00339 0.07271 0.01014 29 11 H 1S 0.00281 -0.01852 -0.02417 -0.02286 -0.02008 30 12 H 1S 0.67539 0.00244 0.02575 0.00705 -0.00350 31 13 H 1S -0.09376 -0.01371 0.01518 0.00096 -0.00311 32 14 H 1S 0.01970 0.56707 0.41474 -0.36365 -0.58322 33 15 H 1S -0.02024 -0.02072 -0.00714 -0.02231 -0.00953 34 16 H 1S -0.01480 0.00157 0.02378 -0.00371 0.01634 21 22 23 24 25 21 6 C 1S 1.10217 22 1PX 0.05186 1.00624 23 1PY 0.02428 0.02277 0.98865 24 1PZ -0.03834 -0.01115 -0.02537 1.04526 25 7 H 1S 0.00165 -0.00334 -0.00181 -0.00222 0.86156 26 8 H 1S 0.00593 0.03069 0.00560 0.02770 -0.02601 27 9 H 1S 0.00157 0.02379 0.00372 0.01635 0.08352 28 10 H 1S -0.01371 0.01518 -0.00096 -0.00312 -0.00124 29 11 H 1S 0.00244 0.02574 -0.00703 -0.00350 0.00511 30 12 H 1S -0.01852 -0.02418 0.02285 -0.02008 0.01299 31 13 H 1S 0.05086 0.00343 -0.07271 0.01014 0.00768 32 14 H 1S -0.02072 -0.00715 0.02231 -0.00953 0.00038 33 15 H 1S 0.56707 0.41457 0.36389 -0.58318 0.00130 34 16 H 1S 0.00152 -0.00041 0.00105 0.00102 -0.01040 26 27 28 29 30 26 8 H 1S 0.86156 27 9 H 1S -0.01041 0.85454 28 10 H 1S 0.00768 0.00774 0.86202 29 11 H 1S 0.01299 -0.00234 -0.00587 0.84731 30 12 H 1S 0.00511 0.00213 -0.00068 0.04758 0.84731 31 13 H 1S -0.00124 -0.00154 0.00395 -0.00068 -0.00585 32 14 H 1S 0.00130 0.00224 -0.01298 0.00783 0.08342 33 15 H 1S 0.00038 0.00708 -0.02073 0.08343 0.00782 34 16 H 1S 0.08352 -0.02578 -0.00154 0.00213 -0.00234 31 32 33 34 31 13 H 1S 0.86202 32 14 H 1S -0.02073 0.86294 33 15 H 1S -0.01298 -0.01353 0.86294 34 16 H 1S 0.00774 0.00709 0.00224 0.85455 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12344 2 1PX 0.00000 0.99563 3 1PY 0.00000 0.00000 1.09441 4 1PZ 0.00000 0.00000 0.00000 1.06835 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.11796 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 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 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 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 1PX 1.02466 7 1PY 0.00000 1.02759 8 1PZ 0.00000 0.00000 1.11729 9 3 C 1S 0.00000 0.00000 0.00000 1.11795 10 1PX 0.00000 0.00000 0.00000 0.00000 1.02464 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 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 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 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 1PY 1.02759 12 1PZ 0.00000 1.11729 13 4 C 1S 0.00000 0.00000 1.12344 14 1PX 0.00000 0.00000 0.00000 0.99566 15 1PY 0.00000 0.00000 0.00000 0.00000 1.09440 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 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 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 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 1PZ 1.06836 17 5 C 1S 0.00000 1.10218 18 1PX 0.00000 0.00000 1.00624 19 1PY 0.00000 0.00000 0.00000 0.98862 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.04525 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 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 6 C 1S 1.10217 22 1PX 0.00000 1.00624 23 1PY 0.00000 0.00000 0.98865 24 1PZ 0.00000 0.00000 0.00000 1.04526 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.86156 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 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 8 H 1S 0.86156 27 9 H 1S 0.00000 0.85454 28 10 H 1S 0.00000 0.00000 0.86202 29 11 H 1S 0.00000 0.00000 0.00000 0.84731 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.84731 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 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 13 H 1S 0.86202 32 14 H 1S 0.00000 0.86294 33 15 H 1S 0.00000 0.00000 0.86294 34 16 H 1S 0.00000 0.00000 0.00000 0.85455 Gross orbital populations: 1 1 1 C 1S 1.12344 2 1PX 0.99563 3 1PY 1.09441 4 1PZ 1.06835 5 2 C 1S 1.11796 6 1PX 1.02466 7 1PY 1.02759 8 1PZ 1.11729 9 3 C 1S 1.11795 10 1PX 1.02464 11 1PY 1.02759 12 1PZ 1.11729 13 4 C 1S 1.12344 14 1PX 0.99566 15 1PY 1.09440 16 1PZ 1.06836 17 5 C 1S 1.10218 18 1PX 1.00624 19 1PY 0.98862 20 1PZ 1.04525 21 6 C 1S 1.10217 22 1PX 1.00624 23 1PY 0.98865 24 1PZ 1.04526 25 7 H 1S 0.86156 26 8 H 1S 0.86156 27 9 H 1S 0.85454 28 10 H 1S 0.86202 29 11 H 1S 0.84731 30 12 H 1S 0.84731 31 13 H 1S 0.86202 32 14 H 1S 0.86294 33 15 H 1S 0.86294 34 16 H 1S 0.85455 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.281826 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.287495 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.287476 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.281851 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.142287 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.142320 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 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 H 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 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 C 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 0.861562 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861564 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.854543 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862016 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.847307 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847313 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 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 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 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 H 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 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.862020 0.000000 0.000000 0.000000 14 H 0.000000 0.862939 0.000000 0.000000 15 H 0.000000 0.000000 0.862936 0.000000 16 H 0.000000 0.000000 0.000000 0.854546 Mulliken charges: 1 1 C -0.281826 2 C -0.287495 3 C -0.287476 4 C -0.281851 5 C -0.142287 6 C -0.142320 7 H 0.138438 8 H 0.138436 9 H 0.145457 10 H 0.137984 11 H 0.152693 12 H 0.152687 13 H 0.137980 14 H 0.137061 15 H 0.137064 16 H 0.145454 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008851 2 C -0.003602 3 C -0.003584 4 C 0.008816 5 C -0.005226 6 C -0.005256 APT charges: 1 1 C -0.281826 2 C -0.287495 3 C -0.287476 4 C -0.281851 5 C -0.142287 6 C -0.142320 7 H 0.138438 8 H 0.138436 9 H 0.145457 10 H 0.137984 11 H 0.152693 12 H 0.152687 13 H 0.137980 14 H 0.137061 15 H 0.137064 16 H 0.145454 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.008851 2 C -0.003602 3 C -0.003584 4 C 0.008816 5 C -0.005226 6 C -0.005256 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3247 Y= -0.0003 Z= 0.1337 Tot= 0.3512 N-N= 1.436602527568D+02 E-N=-2.453009063629D+02 KE=-2.102497583789D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.058856 -1.073978 2 O -0.957603 -0.974458 3 O -0.933185 -0.943616 4 O -0.805246 -0.816576 5 O -0.752462 -0.778545 6 O -0.660174 -0.681518 7 O -0.620699 -0.612386 8 O -0.588788 -0.586235 9 O -0.536471 -0.502120 10 O -0.514997 -0.490709 11 O -0.507350 -0.505132 12 O -0.460875 -0.479775 13 O -0.455591 -0.447705 14 O -0.439327 -0.447071 15 O -0.428936 -0.459553 16 O -0.334888 -0.355335 17 O -0.333181 -0.357776 18 V 0.016472 -0.262436 19 V 0.037755 -0.252371 20 V 0.092766 -0.219693 21 V 0.177043 -0.175489 22 V 0.195044 -0.200729 23 V 0.209939 -0.237615 24 V 0.215171 -0.160350 25 V 0.216919 -0.197624 26 V 0.219809 -0.165859 27 V 0.221915 -0.242348 28 V 0.228801 -0.244889 29 V 0.236149 -0.196221 30 V 0.237071 -0.235581 31 V 0.238795 -0.203481 32 V 0.246306 -0.200745 33 V 0.246328 -0.226869 34 V 0.249033 -0.209103 Total kinetic energy from orbitals=-2.102497583789D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 40.128 -0.005 57.007 -12.431 -0.003 25.940 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 0.017535237 0.006848424 0.007039344 2 6 -0.017551061 -0.006909669 -0.007009960 3 6 -0.017541325 0.006895741 -0.007025049 4 6 0.017563053 -0.006838257 0.007025717 5 6 -0.000004008 -0.000046232 0.000002929 6 6 0.000009241 0.000034446 -0.000015384 7 1 -0.000005470 0.000006802 -0.000000578 8 1 0.000007578 -0.000008229 -0.000009159 9 1 -0.000002665 -0.000004824 -0.000000537 10 1 0.000001813 -0.000000116 0.000000768 11 1 -0.000001964 0.000013718 -0.000000112 12 1 -0.000004601 -0.000001317 -0.000007574 13 1 0.000000026 0.000002084 -0.000002566 14 1 -0.000000500 -0.000003195 0.000000314 15 1 0.000000674 0.000003685 0.000000581 16 1 -0.000006031 0.000006940 0.000001268 ------------------------------------------------------------------- Cartesian Forces: Max 0.017563053 RMS 0.005805976 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016409164 RMS 0.002503205 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 --- -0.01859 0.00170 0.00617 0.00859 0.01025 Eigenvalues --- 0.01187 0.01319 0.01502 0.01624 0.01875 Eigenvalues --- 0.02111 0.02332 0.02541 0.02659 0.03109 Eigenvalues --- 0.03415 0.04037 0.04276 0.04507 0.05448 Eigenvalues --- 0.05860 0.06011 0.06630 0.08083 0.09179 Eigenvalues --- 0.10756 0.10970 0.12156 0.21800 0.22661 Eigenvalues --- 0.25025 0.26079 0.26442 0.27076 0.27233 Eigenvalues --- 0.27330 0.27687 0.27911 0.40336 0.60233 Eigenvalues --- 0.61672 0.69329 Eigenvectors required to have negative eigenvalues: R9 R1 D40 D11 D41 1 -0.52823 -0.49353 -0.24577 0.21661 -0.19440 D22 D24 D12 A34 D13 1 -0.18020 0.17559 0.16938 -0.15791 -0.13545 RFO step: Lambda0=1.325697387D-02 Lambda=-3.66828652D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.648 Iteration 1 RMS(Cart)= 0.02575604 RMS(Int)= 0.00145728 Iteration 2 RMS(Cart)= 0.00113095 RMS(Int)= 0.00086096 Iteration 3 RMS(Cart)= 0.00000161 RMS(Int)= 0.00086095 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00086095 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.15740 0.01475 0.00000 -0.15576 -0.15608 4.00131 R2 2.56508 0.00070 0.00000 0.02451 0.02459 2.58966 R3 2.04454 0.00000 0.00000 0.00124 0.00124 2.04579 R4 2.05040 -0.00005 0.00000 -0.00008 0.00054 2.05093 R5 2.56443 -0.00115 0.00000 0.02827 0.02806 2.59249 R6 2.04564 -0.00120 0.00000 0.00006 0.00017 2.04581 R7 2.04659 0.00000 0.00000 0.00115 0.00115 2.04773 R8 4.37647 0.00365 0.00000 -0.00979 -0.00988 4.36659 R9 4.15740 0.01641 0.00000 -0.15333 -0.15323 4.00417 R10 2.04559 0.00000 0.00000 0.00073 0.00073 2.04631 R11 4.37685 0.00341 0.00000 -0.00243 -0.00272 4.37412 R12 2.04661 -0.00001 0.00000 0.00098 0.00098 2.04759 R13 2.56512 0.00044 0.00000 0.02427 0.02441 2.58953 R14 2.05038 -0.00078 0.00000 -0.00007 0.00042 2.05080 R15 2.04456 0.00000 0.00000 0.00125 0.00125 2.04582 R16 2.71985 0.00113 0.00000 -0.03307 -0.03286 2.68698 R17 2.06008 0.00000 0.00000 -0.00107 -0.00107 2.05902 R18 2.06008 0.00000 0.00000 -0.00104 -0.00104 2.05904 R19 4.15437 0.00187 0.00000 0.07434 0.07423 4.22860 A1 1.72006 0.00311 0.00000 0.03269 0.03300 1.75306 A2 1.78870 -0.00001 0.00000 -0.01068 -0.01090 1.77781 A3 2.12734 -0.00023 0.00000 -0.01375 -0.01421 2.11313 A4 2.14588 0.00042 0.00000 -0.01048 -0.01351 2.13237 A5 1.97709 0.00018 0.00000 0.00018 -0.00095 1.97615 A6 1.91767 -0.00047 0.00000 0.00284 0.00268 1.92035 A7 1.50473 -0.00097 0.00000 0.04592 0.04606 1.55079 A8 1.50454 0.00072 0.00000 0.06075 0.06171 1.56625 A9 2.13114 0.00118 0.00000 -0.01237 -0.01330 2.11784 A10 2.12700 -0.00072 0.00000 -0.01715 -0.01924 2.10776 A11 1.72481 0.00042 0.00000 -0.00008 0.00068 1.72549 A12 1.99260 -0.00027 0.00000 0.00055 -0.00312 1.98949 A13 1.97458 -0.00013 0.00000 0.06554 0.06545 2.04003 A14 1.91779 -0.00141 0.00000 0.00042 0.00004 1.91783 A15 2.13122 0.00074 0.00000 -0.01337 -0.01485 2.11637 A16 1.72494 -0.00009 0.00000 -0.00365 -0.00255 1.72239 A17 2.12697 -0.00066 0.00000 -0.01712 -0.01926 2.10771 A18 1.50451 0.00025 0.00000 0.04879 0.04934 1.55385 A19 1.50452 0.00100 0.00000 0.06426 0.06532 1.56984 A20 1.22420 0.00036 0.00000 0.04543 0.04531 1.26951 A21 1.99259 -0.00001 0.00000 0.00055 -0.00304 1.98955 A22 1.97453 -0.00013 0.00000 0.06870 0.06849 2.04301 A23 1.71996 0.00323 0.00000 0.03130 0.03157 1.75153 A24 1.78877 -0.00036 0.00000 -0.01409 -0.01420 1.77457 A25 2.14600 0.00090 0.00000 -0.00953 -0.01161 2.13439 A26 2.12729 -0.00003 0.00000 -0.01240 -0.01281 2.11448 A27 1.97699 -0.00023 0.00000 -0.00155 -0.00344 1.97355 A28 2.11858 -0.00005 0.00000 -0.01299 -0.01348 2.10511 A29 2.11035 0.00000 0.00000 -0.00782 -0.00770 2.10266 A30 2.04148 0.00012 0.00000 0.01726 0.01738 2.05886 A31 2.11855 0.00021 0.00000 -0.01277 -0.01333 2.10522 A32 2.11038 -0.00011 0.00000 -0.00792 -0.00775 2.10263 A33 2.04148 -0.00001 0.00000 0.01717 0.01732 2.05880 A34 1.50516 0.00489 0.00000 -0.06300 -0.06265 1.44251 D1 0.90916 -0.00138 0.00000 -0.00689 -0.00664 0.90252 D2 3.05331 -0.00056 0.00000 -0.00195 -0.00185 3.05146 D3 -1.23048 -0.00081 0.00000 -0.01239 -0.01157 -1.24205 D4 3.09921 -0.00045 0.00000 -0.01301 -0.01331 3.08590 D5 -1.03982 0.00037 0.00000 -0.00806 -0.00853 -1.04834 D6 0.95958 0.00012 0.00000 -0.01850 -0.01824 0.94133 D7 -1.05355 0.00122 0.00000 0.02226 0.02175 -1.03179 D8 1.91179 0.00182 0.00000 -0.00008 -0.00028 1.91151 D9 -2.98302 -0.00091 0.00000 0.01738 0.01744 -2.96558 D10 -0.01769 -0.00031 0.00000 -0.00496 -0.00460 -0.02229 D11 0.44966 -0.00257 0.00000 0.12155 0.12116 0.57082 D12 -2.86820 -0.00197 0.00000 0.09922 0.09912 -2.76907 D13 -2.06231 0.00015 0.00000 -0.07936 -0.07901 -2.14132 D14 1.34777 -0.00132 0.00000 0.01868 0.01914 1.36692 D15 0.00009 -0.00021 0.00000 0.00275 0.00271 0.00280 D16 1.71516 -0.00052 0.00000 0.05869 0.05823 1.77338 D17 0.45782 -0.00086 0.00000 0.00672 0.00617 0.46399 D18 -1.71306 -0.00020 0.00000 -0.07085 -0.07070 -1.78376 D19 -1.71514 0.00081 0.00000 -0.05167 -0.05124 -1.76638 D20 -0.00007 0.00050 0.00000 0.00426 0.00428 0.00420 D21 -1.25741 0.00016 0.00000 -0.04771 -0.04778 -1.30519 D22 2.85490 0.00081 0.00000 -0.12528 -0.12465 2.73024 D23 1.71320 0.00005 0.00000 0.07357 0.07338 1.78658 D24 -2.85492 -0.00026 0.00000 0.12950 0.12889 -2.72603 D25 2.17093 -0.00060 0.00000 0.07753 0.07683 2.24776 D26 0.00005 0.00006 0.00000 -0.00004 -0.00004 0.00001 D27 -0.45766 0.00031 0.00000 -0.00286 -0.00228 -0.45994 D28 1.25740 0.00000 0.00000 0.05308 0.05323 1.31064 D29 0.00007 -0.00034 0.00000 0.00110 0.00118 0.00125 D30 -2.17081 0.00032 0.00000 -0.07646 -0.07570 -2.24651 D31 -2.13852 -0.00016 0.00000 -0.01255 -0.01417 -2.15269 D32 -0.90929 0.00157 0.00000 0.00149 0.00139 -0.90790 D33 -3.09928 0.00051 0.00000 0.00784 0.00831 -3.09097 D34 -3.05346 0.00090 0.00000 -0.00312 -0.00252 -3.05598 D35 1.03974 -0.00017 0.00000 0.00323 0.00440 1.04414 D36 1.23032 0.00103 0.00000 0.00801 0.00726 1.23758 D37 -0.95967 -0.00003 0.00000 0.01436 0.01418 -0.94549 D38 1.05359 -0.00144 0.00000 -0.01891 -0.01838 1.03521 D39 -1.91176 -0.00196 0.00000 0.00366 0.00386 -1.90790 D40 -0.44980 0.00314 0.00000 -0.12066 -0.12028 -0.57008 D41 2.86805 0.00261 0.00000 -0.09809 -0.09804 2.77000 D42 2.98305 0.00042 0.00000 -0.01873 -0.01859 2.96446 D43 0.01771 -0.00010 0.00000 0.00384 0.00365 0.02136 D44 -0.00005 0.00007 0.00000 -0.00186 -0.00185 -0.00190 D45 -2.97204 -0.00050 0.00000 0.02193 0.02198 -2.95006 D46 2.97194 0.00056 0.00000 -0.02587 -0.02588 2.94607 D47 -0.00005 0.00000 0.00000 -0.00208 -0.00205 -0.00209 Item Value Threshold Converged? Maximum Force 0.016409 0.000450 NO RMS Force 0.002503 0.000300 NO Maximum Displacement 0.077865 0.001800 NO RMS Displacement 0.025920 0.001200 NO Predicted change in Energy= 5.286748D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.391021 1.409500 0.500736 2 6 0 -1.457235 0.684768 -0.235548 3 6 0 -1.456734 -0.687118 -0.237626 4 6 0 0.392996 -1.408225 0.502857 5 6 0 1.265041 -0.710372 -0.291064 6 6 0 1.264798 0.711516 -0.291289 7 1 0 -1.964684 -1.250379 0.535235 8 1 0 -1.961762 1.246541 0.540259 9 1 0 -1.303988 1.240518 -1.153087 10 1 0 0.270037 2.479683 0.390932 11 1 0 0.064347 1.038776 1.467039 12 1 0 0.066334 -1.038702 1.469544 13 1 0 0.270325 -2.478338 0.394092 14 1 0 1.838899 -1.221323 -1.063599 15 1 0 1.840124 1.222368 -1.062816 16 1 0 -1.303076 -1.239889 -1.156806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.117404 0.000000 3 C 2.890533 1.371888 0.000000 4 C 2.817726 2.889501 2.118918 0.000000 5 C 2.425843 3.059458 2.722398 1.370318 0.000000 6 C 1.370391 2.722735 3.060358 2.425698 1.421889 7 H 3.553237 2.143923 1.082863 2.363180 3.377203 8 H 2.358751 1.082596 2.144574 3.548812 3.864306 9 H 2.374182 1.083614 2.139434 3.554961 3.339006 10 H 1.082583 2.568592 3.661345 3.891462 3.410514 11 H 1.085308 2.310700 2.863264 2.650561 2.755378 12 H 2.652866 2.863381 2.314687 1.085236 2.155095 13 H 3.891173 3.658709 2.567152 1.082599 2.141168 14 H 3.385960 3.896582 3.439303 2.139943 1.089585 15 H 2.140002 3.441795 3.898249 3.386079 2.159122 16 H 3.554810 2.139343 1.083540 2.378966 2.761362 6 7 8 9 10 6 C 0.000000 7 H 3.868040 0.000000 8 H 3.374673 2.496927 0.000000 9 H 2.760652 3.080831 1.816625 0.000000 10 H 2.140418 4.350651 2.554185 2.529245 0.000000 11 H 2.154043 3.197727 2.237679 2.962786 1.810118 12 H 2.756830 2.245612 3.193600 3.735079 3.685638 13 H 3.410850 2.554030 4.344917 4.324594 4.958022 14 H 2.159149 4.126059 4.807052 3.993295 4.274862 15 H 1.089597 4.810905 4.126108 3.145459 2.481813 16 H 3.339323 1.816821 3.081596 2.480410 4.324974 11 12 13 14 15 11 H 0.000000 12 H 2.077480 0.000000 13 H 3.682898 1.808524 0.000000 14 H 3.828997 3.097120 2.483018 0.000000 15 H 3.096329 3.830354 4.275755 2.443692 0.000000 16 H 3.734531 2.968749 2.532712 3.143412 3.993902 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 0.386910 1.407811 0.503981 2 6 0 -1.456416 0.690962 -0.252115 3 6 0 -1.461678 -0.680913 -0.254397 4 6 0 0.376978 -1.409898 0.505692 5 6 0 1.260389 -0.715644 -0.278763 6 6 0 1.266146 0.706233 -0.278774 7 1 0 -1.980227 -1.242110 0.512909 8 1 0 -1.966828 1.254775 0.518346 9 1 0 -1.291034 1.246159 -1.167879 10 1 0 0.271620 2.478507 0.393054 11 1 0 0.048372 1.038364 1.466682 12 1 0 0.041571 -1.039104 1.468890 13 1 0 0.250964 -2.479472 0.395459 14 1 0 1.840307 -1.228928 -1.045203 15 1 0 1.851829 1.214736 -1.044033 16 1 0 -1.300544 -1.234229 -1.171968 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4147682 3.8652147 2.4530203 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 144.1448691103 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: "\\icnas1.cc.ic.ac.uk\kh1015\Desktop\Imperial\Computational\Y3 TS\Exercise 1\Cyclohexene Fragment TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.000026 0.005454 0.002011 Ang= 0.67 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.113033573795 A.U. after 15 cycles NFock= 14 Conv=0.39D-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 0.002234806 0.004977799 0.004609871 2 6 -0.005089592 0.003601677 -0.002574857 3 6 -0.005309346 -0.003446502 -0.002339363 4 6 0.001790522 -0.005185240 0.004475024 5 6 0.002044303 0.006125744 -0.003138176 6 6 0.002103884 -0.006152122 -0.003278026 7 1 0.000030082 -0.000147164 0.000325397 8 1 -0.000295537 0.000084702 0.000347556 9 1 0.000373596 0.000336373 -0.000112964 10 1 0.000083525 0.000176345 0.000188700 11 1 0.000274521 -0.000099908 0.000596981 12 1 0.000277153 0.000305153 0.000494056 13 1 0.000250787 -0.000200460 0.000099105 14 1 0.000385333 0.000101094 0.000190525 15 1 0.000349107 -0.000105637 0.000160409 16 1 0.000496855 -0.000371852 -0.000044239 ------------------------------------------------------------------- Cartesian Forces: Max 0.006152122 RMS 0.002496469 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005593448 RMS 0.001172565 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 --- -0.04100 0.00170 0.00627 0.00859 0.01027 Eigenvalues --- 0.01209 0.01326 0.01506 0.01624 0.01875 Eigenvalues --- 0.02110 0.02325 0.02621 0.02684 0.03106 Eigenvalues --- 0.03414 0.04043 0.04286 0.04637 0.05443 Eigenvalues --- 0.05854 0.06099 0.06619 0.08062 0.09221 Eigenvalues --- 0.10751 0.10965 0.12151 0.21773 0.22641 Eigenvalues --- 0.25011 0.26078 0.26440 0.27073 0.27230 Eigenvalues --- 0.27325 0.27686 0.27910 0.40091 0.60224 Eigenvalues --- 0.61660 0.68923 Eigenvectors required to have negative eigenvalues: R9 R1 D40 D11 D41 1 -0.54261 -0.50560 -0.23542 0.20417 -0.19896 D12 D22 A34 D24 R8 1 0.17095 -0.16569 -0.16517 0.16107 -0.12559 RFO step: Lambda0=4.362699239D-04 Lambda=-4.95575503D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00963592 RMS(Int)= 0.00018302 Iteration 2 RMS(Cart)= 0.00013085 RMS(Int)= 0.00009799 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00009799 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.00131 0.00369 0.00000 -0.03363 -0.03360 3.96771 R2 2.58966 0.00514 0.00000 0.01871 0.01872 2.60838 R3 2.04579 0.00015 0.00000 -0.00054 -0.00054 2.04524 R4 2.05093 0.00014 0.00000 0.00049 0.00066 2.05160 R5 2.59249 0.00559 0.00000 0.02038 0.02036 2.61285 R6 2.04581 0.00017 0.00000 0.00071 0.00069 2.04650 R7 2.04773 0.00032 0.00000 -0.00017 -0.00017 2.04756 R8 4.36659 0.00132 0.00000 0.03982 0.03965 4.40624 R9 4.00417 0.00414 0.00000 -0.03442 -0.03442 3.96976 R10 2.04631 0.00029 0.00000 0.00033 0.00033 2.04665 R11 4.37412 0.00143 0.00000 0.03014 0.03005 4.40417 R12 2.04759 0.00030 0.00000 -0.00009 -0.00009 2.04751 R13 2.58953 0.00502 0.00000 0.01869 0.01870 2.60822 R14 2.05080 0.00000 0.00000 0.00086 0.00101 2.05181 R15 2.04582 0.00016 0.00000 -0.00068 -0.00068 2.04513 R16 2.68698 -0.00277 0.00000 -0.02454 -0.02452 2.66246 R17 2.05902 0.00002 0.00000 0.00024 0.00024 2.05925 R18 2.05904 0.00002 0.00000 0.00019 0.00019 2.05923 R19 4.22860 0.00083 0.00000 0.08002 0.08010 4.30870 A1 1.75306 0.00033 0.00000 -0.00690 -0.00693 1.74613 A2 1.77781 0.00011 0.00000 0.00220 0.00217 1.77997 A3 2.11313 0.00020 0.00000 -0.00462 -0.00469 2.10843 A4 2.13237 0.00009 0.00000 -0.00774 -0.00792 2.12445 A5 1.97615 -0.00009 0.00000 0.00116 0.00086 1.97701 A6 1.92035 -0.00039 0.00000 -0.00206 -0.00206 1.91829 A7 1.55079 -0.00020 0.00000 0.02024 0.02021 1.57101 A8 1.56625 0.00013 0.00000 0.01437 0.01452 1.58077 A9 2.11784 0.00040 0.00000 -0.00970 -0.00980 2.10804 A10 2.10776 -0.00011 0.00000 -0.00384 -0.00400 2.10376 A11 1.72549 -0.00007 0.00000 -0.00315 -0.00304 1.72245 A12 1.98949 -0.00011 0.00000 0.00151 0.00121 1.99069 A13 2.04003 -0.00007 0.00000 0.01165 0.01156 2.05159 A14 1.91783 -0.00051 0.00000 0.00173 0.00173 1.91956 A15 2.11637 0.00031 0.00000 -0.00830 -0.00839 2.10798 A16 1.72239 -0.00017 0.00000 -0.00031 -0.00024 1.72215 A17 2.10771 -0.00009 0.00000 -0.00377 -0.00391 2.10380 A18 1.55385 0.00008 0.00000 0.01541 0.01539 1.56923 A19 1.56984 0.00011 0.00000 0.01040 0.01052 1.58036 A20 1.26951 0.00011 0.00000 0.01728 0.01741 1.28692 A21 1.98955 -0.00008 0.00000 0.00171 0.00152 1.99106 A22 2.04301 -0.00013 0.00000 0.00884 0.00878 2.05179 A23 1.75153 0.00031 0.00000 -0.00654 -0.00656 1.74498 A24 1.77457 0.00020 0.00000 0.00727 0.00726 1.78183 A25 2.13439 0.00000 0.00000 -0.00948 -0.00968 2.12471 A26 2.11448 0.00020 0.00000 -0.00553 -0.00560 2.10888 A27 1.97355 0.00002 0.00000 0.00365 0.00332 1.97688 A28 2.10511 0.00056 0.00000 0.00040 0.00037 2.10548 A29 2.10266 -0.00008 0.00000 -0.00656 -0.00657 2.09608 A30 2.05886 -0.00037 0.00000 0.00794 0.00794 2.06680 A31 2.10522 0.00055 0.00000 0.00025 0.00023 2.10546 A32 2.10263 -0.00008 0.00000 -0.00653 -0.00655 2.09608 A33 2.05880 -0.00037 0.00000 0.00798 0.00798 2.06678 A34 1.44251 0.00114 0.00000 -0.03305 -0.03304 1.40948 D1 0.90252 -0.00058 0.00000 0.00499 0.00499 0.90751 D2 3.05146 -0.00031 0.00000 0.00257 0.00250 3.05396 D3 -1.24205 -0.00042 0.00000 0.00345 0.00354 -1.23851 D4 3.08590 -0.00019 0.00000 -0.00188 -0.00197 3.08394 D5 -1.04834 0.00008 0.00000 -0.00431 -0.00445 -1.05280 D6 0.94133 -0.00004 0.00000 -0.00342 -0.00342 0.93792 D7 -1.03179 -0.00005 0.00000 -0.00797 -0.00798 -1.03978 D8 1.91151 0.00054 0.00000 0.00305 0.00301 1.91452 D9 -2.96558 -0.00051 0.00000 -0.00380 -0.00379 -2.96937 D10 -0.02229 0.00008 0.00000 0.00721 0.00721 -0.01508 D11 0.57082 -0.00110 0.00000 0.03041 0.03040 0.60122 D12 -2.76907 -0.00051 0.00000 0.04143 0.04140 -2.72767 D13 -2.14132 0.00046 0.00000 -0.01020 -0.01024 -2.15156 D14 1.36692 -0.00015 0.00000 0.02259 0.02258 1.38950 D15 0.00280 -0.00006 0.00000 -0.00084 -0.00085 0.00195 D16 1.77338 -0.00016 0.00000 0.01584 0.01569 1.78907 D17 0.46399 -0.00019 0.00000 -0.00423 -0.00446 0.45953 D18 -1.78376 0.00020 0.00000 -0.01332 -0.01341 -1.79717 D19 -1.76638 0.00027 0.00000 -0.02034 -0.02020 -1.78657 D20 0.00420 0.00017 0.00000 -0.00366 -0.00366 0.00055 D21 -1.30519 0.00014 0.00000 -0.02373 -0.02380 -1.32899 D22 2.73024 0.00053 0.00000 -0.03282 -0.03275 2.69749 D23 1.78658 -0.00022 0.00000 0.01403 0.01411 1.80068 D24 -2.72603 -0.00032 0.00000 0.03071 0.03065 -2.69538 D25 2.24776 -0.00035 0.00000 0.01064 0.01050 2.25827 D26 0.00001 0.00004 0.00000 0.00155 0.00155 0.00157 D27 -0.45994 0.00001 0.00000 0.00374 0.00395 -0.45599 D28 1.31064 -0.00009 0.00000 0.02041 0.02050 1.33113 D29 0.00125 -0.00012 0.00000 0.00034 0.00035 0.00160 D30 -2.24651 0.00027 0.00000 -0.00874 -0.00860 -2.25511 D31 -2.15269 -0.00018 0.00000 -0.00509 -0.00508 -2.15778 D32 -0.90790 0.00066 0.00000 -0.00257 -0.00258 -0.91048 D33 -3.09097 0.00025 0.00000 0.00325 0.00334 -3.08763 D34 -3.05598 0.00040 0.00000 -0.00042 -0.00041 -3.05639 D35 1.04414 0.00000 0.00000 0.00540 0.00551 1.04965 D36 1.23758 0.00048 0.00000 -0.00179 -0.00185 1.23573 D37 -0.94549 0.00008 0.00000 0.00402 0.00407 -0.94142 D38 1.03521 -0.00002 0.00000 0.00282 0.00282 1.03803 D39 -1.90790 -0.00064 0.00000 -0.00864 -0.00862 -1.91652 D40 -0.57008 0.00121 0.00000 -0.02965 -0.02964 -0.59972 D41 2.77000 0.00059 0.00000 -0.04111 -0.04108 2.72892 D42 2.96446 0.00052 0.00000 0.00486 0.00483 2.96929 D43 0.02136 -0.00009 0.00000 -0.00661 -0.00661 0.01475 D44 -0.00190 -0.00001 0.00000 0.00288 0.00287 0.00097 D45 -2.95006 -0.00061 0.00000 -0.00628 -0.00635 -2.95641 D46 2.94607 0.00062 0.00000 0.01247 0.01253 2.95859 D47 -0.00209 0.00002 0.00000 0.00331 0.00331 0.00122 Item Value Threshold Converged? Maximum Force 0.005593 0.000450 NO RMS Force 0.001173 0.000300 NO Maximum Displacement 0.042251 0.001800 NO RMS Displacement 0.009645 0.001200 NO Predicted change in Energy=-3.134540D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.381950 1.407474 0.504193 2 6 0 -1.447493 0.691553 -0.236757 3 6 0 -1.446225 -0.691107 -0.238193 4 6 0 0.383188 -1.408085 0.504879 5 6 0 1.259191 -0.704619 -0.296831 6 6 0 1.258215 0.704295 -0.297630 7 1 0 -1.973126 -1.246599 0.527821 8 1 0 -1.974935 1.244500 0.530612 9 1 0 -1.302624 1.243167 -1.158038 10 1 0 0.266061 2.477790 0.393024 11 1 0 0.086705 1.043439 1.483460 12 1 0 0.085227 -1.042884 1.483012 13 1 0 0.268530 -2.478618 0.395112 14 1 0 1.836659 -1.223260 -1.061691 15 1 0 1.834031 1.222844 -1.063775 16 1 0 -1.298910 -1.240566 -1.160339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.099622 0.000000 3 C 2.880520 1.382661 0.000000 4 C 2.815559 2.882689 2.100706 0.000000 5 C 2.423247 3.046153 2.706085 1.380212 0.000000 6 C 1.380298 2.706423 3.043792 2.423188 1.408914 7 H 3.548385 2.148791 1.083039 2.361952 3.379595 8 H 2.362660 1.082959 2.148760 3.549311 3.865656 9 H 2.372298 1.083524 2.146660 3.554771 3.331433 10 H 1.082296 2.554121 3.656810 3.889248 3.404399 11 H 1.085658 2.331682 2.884894 2.656218 2.756786 12 H 2.655256 2.883593 2.330587 1.085770 2.158809 13 H 3.889277 3.659778 2.556688 1.082237 2.146455 14 H 3.389533 3.890075 3.426173 2.144966 1.089710 15 H 2.145030 3.425585 3.886499 3.389308 2.152617 16 H 3.550785 2.146663 1.083494 2.372861 2.752593 6 7 8 9 10 6 C 0.000000 7 H 3.863796 0.000000 8 H 3.380985 2.491101 0.000000 9 H 2.754739 3.080686 1.817565 0.000000 10 H 2.146312 4.347781 2.561639 2.528015 0.000000 11 H 2.158642 3.224969 2.280067 2.991261 1.810685 12 H 2.756668 2.278311 3.222337 3.758631 3.689976 13 H 3.404453 2.561348 4.348919 4.328104 4.956409 14 H 2.152639 4.128141 4.811810 3.993450 4.275599 15 H 1.089696 4.808926 4.129256 3.138137 2.481065 16 H 3.326506 1.817825 3.080889 2.483737 4.322990 11 12 13 14 15 11 H 0.000000 12 H 2.086324 0.000000 13 H 3.690861 1.810651 0.000000 14 H 3.831196 3.094441 2.481376 0.000000 15 H 3.094146 3.831183 4.275508 2.446107 0.000000 16 H 3.758495 2.990354 2.531614 3.137168 3.986607 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 0.360411 1.410621 0.508637 2 6 0 -1.454151 0.679042 -0.253316 3 6 0 -1.440828 -0.703553 -0.255042 4 6 0 0.386153 -1.404820 0.508717 5 6 0 1.265096 -0.693501 -0.282782 6 6 0 1.251863 0.715351 -0.283281 7 1 0 -1.971585 -1.263855 0.504783 8 1 0 -1.995113 1.227133 0.508101 9 1 0 -1.303580 1.232191 -1.172761 10 1 0 0.236485 2.479923 0.396387 11 1 0 0.057185 1.043718 1.484388 12 1 0 0.073875 -1.042539 1.483463 13 1 0 0.282081 -2.476276 0.397411 14 1 0 1.855753 -1.206853 -1.041111 15 1 0 1.831853 1.239137 -1.042687 16 1 0 -1.278216 -1.251415 -1.175566 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4089674 3.8936386 2.4687961 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 144.1893891159 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: "\\icnas1.cc.ic.ac.uk\kh1015\Desktop\Imperial\Computational\Y3 TS\Exercise 1\Cyclohexene Fragment TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 -0.000116 0.000372 -0.006328 Ang= -0.73 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.112753020510 A.U. after 14 cycles NFock= 13 Conv=0.68D-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 -0.005416428 0.000703281 0.000510483 2 6 0.003209800 0.005106726 0.001336396 3 6 0.003040753 -0.005203065 0.001351250 4 6 -0.005431612 -0.000580972 0.000607925 5 6 0.002250225 0.003238348 -0.002166531 6 6 0.002244760 -0.003242846 -0.002156031 7 1 -0.000367940 0.000018026 -0.000039710 8 1 -0.000373774 -0.000006269 0.000009404 9 1 -0.000215047 -0.000017398 -0.000230157 10 1 0.000093070 0.000088009 0.000123517 11 1 0.000296699 -0.000001537 0.000254264 12 1 0.000377652 -0.000039694 0.000238933 13 1 0.000069576 -0.000075420 0.000084144 14 1 0.000227281 -0.000029573 0.000146181 15 1 0.000242547 0.000031291 0.000159526 16 1 -0.000247562 0.000011093 -0.000229593 ------------------------------------------------------------------- Cartesian Forces: Max 0.005431612 RMS 0.001926323 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004093703 RMS 0.000780480 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 --- -0.07633 0.00175 0.00784 0.00906 0.01030 Eigenvalues --- 0.01283 0.01405 0.01522 0.01683 0.01900 Eigenvalues --- 0.02110 0.02380 0.02644 0.02856 0.03234 Eigenvalues --- 0.03412 0.04073 0.04285 0.04764 0.05447 Eigenvalues --- 0.05846 0.06250 0.06636 0.08057 0.09246 Eigenvalues --- 0.10752 0.10969 0.12150 0.21743 0.22618 Eigenvalues --- 0.24997 0.26078 0.26438 0.27069 0.27228 Eigenvalues --- 0.27315 0.27686 0.27907 0.39646 0.60221 Eigenvalues --- 0.61634 0.67898 Eigenvectors required to have negative eigenvalues: R9 R1 D40 D41 D11 1 -0.54258 -0.50010 -0.22884 -0.21138 0.19830 D12 A34 D22 D24 R16 1 0.18296 -0.18085 -0.15606 0.14704 -0.13339 RFO step: Lambda0=3.360055642D-04 Lambda=-9.77249733D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00484816 RMS(Int)= 0.00003661 Iteration 2 RMS(Cart)= 0.00002754 RMS(Int)= 0.00002083 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.96771 -0.00226 0.00000 0.03012 0.03013 3.99784 R2 2.60838 0.00363 0.00000 -0.00177 -0.00177 2.60662 R3 2.04524 0.00006 0.00000 -0.00061 -0.00061 2.04464 R4 2.05160 0.00020 0.00000 -0.00027 -0.00023 2.05137 R5 2.61285 0.00409 0.00000 -0.00239 -0.00239 2.61046 R6 2.04650 0.00031 0.00000 -0.00012 -0.00013 2.04636 R7 2.04756 0.00016 0.00000 -0.00028 -0.00028 2.04728 R8 4.40624 -0.00059 0.00000 -0.00320 -0.00322 4.40302 R9 3.96976 -0.00255 0.00000 0.02843 0.02843 3.99819 R10 2.04665 0.00014 0.00000 -0.00034 -0.00034 2.04631 R11 4.40417 -0.00040 0.00000 0.00340 0.00338 4.40756 R12 2.04751 0.00016 0.00000 -0.00023 -0.00023 2.04728 R13 2.60822 0.00367 0.00000 -0.00158 -0.00159 2.60664 R14 2.05181 0.00023 0.00000 -0.00039 -0.00037 2.05144 R15 2.04513 0.00006 0.00000 -0.00053 -0.00053 2.04460 R16 2.66246 -0.00143 0.00000 0.00415 0.00415 2.66661 R17 2.05925 0.00003 0.00000 0.00005 0.00005 2.05931 R18 2.05923 0.00003 0.00000 0.00008 0.00008 2.05930 R19 4.30870 -0.00012 0.00000 -0.01768 -0.01768 4.29102 A1 1.74613 -0.00028 0.00000 -0.00145 -0.00147 1.74466 A2 1.77997 0.00005 0.00000 0.00301 0.00301 1.78299 A3 2.10843 0.00007 0.00000 0.00272 0.00270 2.11114 A4 2.12445 -0.00022 0.00000 0.00148 0.00141 2.12586 A5 1.97701 -0.00004 0.00000 0.00143 0.00140 1.97841 A6 1.91829 0.00000 0.00000 0.00025 0.00025 1.91854 A7 1.57101 0.00024 0.00000 -0.00766 -0.00766 1.56334 A8 1.58077 0.00002 0.00000 -0.00939 -0.00936 1.57141 A9 2.10804 -0.00022 0.00000 0.00209 0.00206 2.11010 A10 2.10376 0.00003 0.00000 0.00233 0.00229 2.10604 A11 1.72245 -0.00014 0.00000 0.00011 0.00014 1.72260 A12 1.99069 0.00009 0.00000 0.00261 0.00253 1.99322 A13 2.05159 0.00017 0.00000 -0.00909 -0.00911 2.04248 A14 1.91956 0.00000 0.00000 -0.00187 -0.00187 1.91769 A15 2.10798 -0.00013 0.00000 0.00235 0.00232 2.11030 A16 1.72215 -0.00017 0.00000 -0.00153 -0.00151 1.72063 A17 2.10380 0.00002 0.00000 0.00222 0.00217 2.10598 A18 1.56923 0.00015 0.00000 -0.00553 -0.00553 1.56370 A19 1.58036 0.00004 0.00000 -0.00789 -0.00787 1.57250 A20 1.28692 0.00015 0.00000 -0.00463 -0.00463 1.28229 A21 1.99106 0.00004 0.00000 0.00185 0.00180 1.99286 A22 2.05179 0.00018 0.00000 -0.00831 -0.00832 2.04348 A23 1.74498 -0.00024 0.00000 -0.00113 -0.00114 1.74384 A24 1.78183 0.00003 0.00000 0.00019 0.00019 1.78202 A25 2.12471 -0.00031 0.00000 0.00077 0.00073 2.12544 A26 2.10888 0.00001 0.00000 0.00237 0.00236 2.11125 A27 1.97688 0.00002 0.00000 0.00175 0.00171 1.97859 A28 2.10548 0.00006 0.00000 0.00203 0.00202 2.10750 A29 2.09608 0.00001 0.00000 0.00067 0.00067 2.09675 A30 2.06680 -0.00006 0.00000 -0.00189 -0.00189 2.06491 A31 2.10546 0.00002 0.00000 0.00202 0.00202 2.10748 A32 2.09608 0.00002 0.00000 0.00067 0.00067 2.09675 A33 2.06678 -0.00004 0.00000 -0.00181 -0.00182 2.06496 A34 1.40948 -0.00071 0.00000 0.01465 0.01467 1.42414 D1 0.90751 0.00009 0.00000 -0.00140 -0.00138 0.90614 D2 3.05396 -0.00005 0.00000 -0.00237 -0.00237 3.05159 D3 -1.23851 0.00005 0.00000 0.00011 0.00014 -1.23837 D4 3.08394 0.00008 0.00000 0.00209 0.00209 3.08603 D5 -1.05280 -0.00006 0.00000 0.00112 0.00110 -1.05170 D6 0.93792 0.00004 0.00000 0.00360 0.00361 0.94153 D7 -1.03978 -0.00013 0.00000 0.00090 0.00088 -1.03890 D8 1.91452 -0.00009 0.00000 0.00621 0.00619 1.92071 D9 -2.96937 -0.00003 0.00000 -0.00293 -0.00293 -2.97230 D10 -0.01508 0.00001 0.00000 0.00238 0.00238 -0.01269 D11 0.60122 0.00050 0.00000 -0.01896 -0.01896 0.58226 D12 -2.72767 0.00054 0.00000 -0.01365 -0.01365 -2.74132 D13 -2.15156 -0.00024 0.00000 0.01116 0.01115 -2.14042 D14 1.38950 0.00022 0.00000 -0.00406 -0.00407 1.38543 D15 0.00195 0.00002 0.00000 -0.00013 -0.00014 0.00181 D16 1.78907 0.00014 0.00000 -0.00726 -0.00728 1.78179 D17 0.45953 0.00007 0.00000 -0.00101 -0.00104 0.45850 D18 -1.79717 -0.00004 0.00000 0.01003 0.01001 -1.78716 D19 -1.78657 -0.00017 0.00000 0.00836 0.00837 -1.77820 D20 0.00055 -0.00005 0.00000 0.00124 0.00123 0.00178 D21 -1.32899 -0.00012 0.00000 0.00749 0.00748 -1.32151 D22 2.69749 -0.00023 0.00000 0.01852 0.01853 2.71602 D23 1.80068 0.00006 0.00000 -0.01068 -0.01067 1.79001 D24 -2.69538 0.00018 0.00000 -0.01780 -0.01781 -2.71319 D25 2.25827 0.00011 0.00000 -0.01155 -0.01156 2.24670 D26 0.00157 0.00000 0.00000 -0.00052 -0.00052 0.00105 D27 -0.45599 -0.00006 0.00000 -0.00013 -0.00010 -0.45608 D28 1.33113 0.00007 0.00000 -0.00725 -0.00723 1.32390 D29 0.00160 0.00000 0.00000 -0.00100 -0.00099 0.00061 D30 -2.25511 -0.00011 0.00000 0.01003 0.01006 -2.24505 D31 -2.15778 -0.00001 0.00000 0.00238 0.00234 -2.15544 D32 -0.91048 -0.00012 0.00000 0.00102 0.00101 -0.90947 D33 -3.08763 -0.00005 0.00000 -0.00119 -0.00118 -3.08881 D34 -3.05639 -0.00004 0.00000 0.00129 0.00129 -3.05510 D35 1.04965 0.00003 0.00000 -0.00092 -0.00090 1.04874 D36 1.23573 -0.00008 0.00000 -0.00049 -0.00050 1.23523 D37 -0.94142 -0.00002 0.00000 -0.00270 -0.00269 -0.94411 D38 1.03803 0.00023 0.00000 0.00278 0.00279 1.04082 D39 -1.91652 0.00019 0.00000 -0.00209 -0.00208 -1.91860 D40 -0.59972 -0.00068 0.00000 0.01730 0.01730 -0.58242 D41 2.72892 -0.00072 0.00000 0.01243 0.01242 2.74135 D42 2.96929 0.00011 0.00000 0.00320 0.00320 2.97249 D43 0.01475 0.00007 0.00000 -0.00167 -0.00168 0.01307 D44 0.00097 -0.00001 0.00000 -0.00189 -0.00189 -0.00092 D45 -2.95641 -0.00006 0.00000 -0.00737 -0.00737 -2.96378 D46 2.95859 0.00003 0.00000 0.00316 0.00316 2.96175 D47 0.00122 -0.00001 0.00000 -0.00232 -0.00232 -0.00110 Item Value Threshold Converged? Maximum Force 0.004094 0.000450 NO RMS Force 0.000780 0.000300 NO Maximum Displacement 0.018952 0.001800 NO RMS Displacement 0.004848 0.001200 NO Predicted change in Energy= 1.198196D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.387934 1.411159 0.504578 2 6 0 -1.456906 0.690036 -0.238503 3 6 0 -1.456254 -0.691359 -0.239770 4 6 0 0.388646 -1.410485 0.505618 5 6 0 1.260454 -0.705283 -0.297693 6 6 0 1.260470 0.705826 -0.297812 7 1 0 -1.975605 -1.248585 0.529881 8 1 0 -1.975485 1.245191 0.533202 9 1 0 -1.303992 1.243530 -1.157175 10 1 0 0.274226 2.481721 0.396696 11 1 0 0.079487 1.041531 1.477524 12 1 0 0.081468 -1.040381 1.478829 13 1 0 0.274878 -2.481069 0.398213 14 1 0 1.839057 -1.222164 -1.062927 15 1 0 1.839912 1.222613 -1.062471 16 1 0 -1.301847 -1.242959 -1.159329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.115567 0.000000 3 C 2.894074 1.381396 0.000000 4 C 2.821644 2.893436 2.115751 0.000000 5 C 2.425749 3.055236 2.717361 1.379372 0.000000 6 C 1.379364 2.718070 3.055501 2.425768 1.411109 7 H 3.558257 2.148887 1.082861 2.369912 3.384100 8 H 2.369412 1.082889 2.148794 3.555628 3.868596 9 H 2.377422 1.083373 2.146768 3.560014 3.333611 10 H 1.081975 2.571076 3.669889 3.895411 3.407612 11 H 1.085536 2.329979 2.882794 2.655666 2.756345 12 H 2.655773 2.882736 2.332378 1.085576 2.158316 13 H 3.895322 3.668841 2.570389 1.081956 2.146872 14 H 3.390755 3.898661 3.437792 2.144642 1.089738 15 H 2.144629 3.439705 3.899338 3.390912 2.153472 16 H 3.559254 2.146727 1.083371 2.378630 2.756247 6 7 8 9 10 6 C 0.000000 7 H 3.870010 0.000000 8 H 3.384214 2.493778 0.000000 9 H 2.757553 3.083482 1.818868 0.000000 10 H 2.146817 4.358286 2.570766 2.537401 0.000000 11 H 2.158526 3.219636 2.270711 2.982693 1.811149 12 H 2.756036 2.274950 3.217002 3.752901 3.689629 13 H 3.407659 2.569246 4.355154 4.334132 4.962790 14 H 2.153441 4.133930 4.815205 3.995908 4.277611 15 H 1.089736 4.816697 4.135690 3.145399 2.483122 16 H 3.332484 1.818629 3.083722 2.486491 4.333412 11 12 13 14 15 11 H 0.000000 12 H 2.081913 0.000000 13 H 3.689417 1.811276 0.000000 14 H 3.830703 3.095591 2.483230 0.000000 15 H 3.095716 3.830335 4.277872 2.444777 0.000000 16 H 3.752329 2.985712 2.538684 3.142452 3.994882 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 0.382585 1.410423 0.508674 2 6 0 -1.456008 0.692989 -0.253223 3 6 0 -1.458118 -0.688406 -0.254474 4 6 0 0.377616 -1.411217 0.509740 5 6 0 1.259006 -0.707791 -0.284622 6 6 0 1.261860 0.703316 -0.284749 7 1 0 -1.986429 -1.244566 0.509831 8 1 0 -1.981331 1.249205 0.513137 9 1 0 -1.292597 1.246149 -1.170288 10 1 0 0.272138 2.481208 0.399628 11 1 0 0.063466 1.041441 1.478418 12 1 0 0.061250 -1.040470 1.479757 13 1 0 0.262800 -2.481573 0.401185 14 1 0 1.844361 -1.225853 -1.043897 15 1 0 1.850125 1.218917 -1.043448 16 1 0 -1.295428 -1.240340 -1.172403 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3987333 3.8648245 2.4542693 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 144.0391449576 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: "\\icnas1.cc.ic.ac.uk\kh1015\Desktop\Imperial\Computational\Y3 TS\Exercise 1\Cyclohexene Fragment TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.000149 -0.000769 0.005312 Ang= 0.62 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.112860351871 A.U. after 14 cycles NFock= 13 Conv=0.17D-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 0.000279530 0.000114284 0.000228545 2 6 -0.000405742 -0.000085892 -0.000190174 3 6 -0.000365033 0.000103683 -0.000150823 4 6 0.000239862 -0.000112049 0.000184202 5 6 0.000030905 -0.000338036 -0.000056001 6 6 0.000008228 0.000334040 -0.000059271 7 1 0.000087927 0.000003643 0.000017898 8 1 0.000027664 -0.000002336 -0.000031334 9 1 0.000064152 -0.000005830 0.000041548 10 1 -0.000052378 -0.000032199 -0.000025981 11 1 0.000070400 -0.000003731 0.000043180 12 1 -0.000008831 -0.000003582 -0.000011435 13 1 -0.000041418 0.000024270 -0.000014961 14 1 0.000007334 -0.000011115 0.000000849 15 1 -0.000012245 0.000009345 -0.000014538 16 1 0.000069644 0.000005504 0.000038298 ------------------------------------------------------------------- Cartesian Forces: Max 0.000405742 RMS 0.000136366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000340502 RMS 0.000052374 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 --- -0.08239 0.00176 0.00815 0.00929 0.01035 Eigenvalues --- 0.01304 0.01445 0.01537 0.01704 0.01880 Eigenvalues --- 0.02112 0.02423 0.02646 0.02896 0.03337 Eigenvalues --- 0.03448 0.04106 0.04282 0.04733 0.05452 Eigenvalues --- 0.05850 0.06231 0.06633 0.08057 0.09203 Eigenvalues --- 0.10752 0.10969 0.12150 0.21757 0.22628 Eigenvalues --- 0.25001 0.26078 0.26438 0.27071 0.27228 Eigenvalues --- 0.27311 0.27686 0.27907 0.39579 0.60223 Eigenvalues --- 0.61629 0.67772 Eigenvectors required to have negative eigenvalues: R9 R1 D40 D41 D11 1 -0.54317 -0.50307 -0.22460 -0.20964 0.19531 A34 D12 D22 D24 R16 1 -0.18359 0.18163 -0.15605 0.14604 -0.14251 RFO step: Lambda0=1.532901074D-06 Lambda=-1.84893519D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00111767 RMS(Int)= 0.00000107 Iteration 2 RMS(Cart)= 0.00000091 RMS(Int)= 0.00000057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.99784 0.00021 0.00000 -0.00166 -0.00166 3.99618 R2 2.60662 0.00005 0.00000 0.00075 0.00075 2.60737 R3 2.04464 -0.00002 0.00000 -0.00012 -0.00012 2.04452 R4 2.05137 -0.00001 0.00000 0.00004 0.00004 2.05141 R5 2.61046 -0.00001 0.00000 0.00071 0.00071 2.61117 R6 2.04636 -0.00005 0.00000 -0.00017 -0.00017 2.04620 R7 2.04728 -0.00003 0.00000 -0.00009 -0.00009 2.04719 R8 4.40302 0.00010 0.00000 0.00433 0.00432 4.40735 R9 3.99819 0.00021 0.00000 -0.00200 -0.00200 3.99619 R10 2.04631 -0.00003 0.00000 -0.00012 -0.00012 2.04619 R11 4.40756 0.00004 0.00000 0.00030 0.00030 4.40785 R12 2.04728 -0.00003 0.00000 -0.00007 -0.00007 2.04720 R13 2.60664 0.00004 0.00000 0.00075 0.00075 2.60738 R14 2.05144 -0.00002 0.00000 -0.00001 -0.00001 2.05143 R15 2.04460 -0.00002 0.00000 -0.00008 -0.00008 2.04452 R16 2.66661 0.00034 0.00000 0.00011 0.00011 2.66672 R17 2.05931 0.00001 0.00000 -0.00015 -0.00015 2.05916 R18 2.05930 0.00001 0.00000 -0.00014 -0.00014 2.05917 R19 4.29102 0.00005 0.00000 0.00625 0.00625 4.29727 A1 1.74466 0.00002 0.00000 -0.00051 -0.00051 1.74416 A2 1.78299 -0.00003 0.00000 -0.00183 -0.00183 1.78115 A3 2.11114 -0.00001 0.00000 0.00009 0.00009 2.11123 A4 2.12586 0.00002 0.00000 -0.00060 -0.00060 2.12526 A5 1.97841 0.00001 0.00000 0.00026 0.00026 1.97867 A6 1.91854 0.00000 0.00000 -0.00059 -0.00060 1.91794 A7 1.56334 -0.00003 0.00000 0.00008 0.00008 1.56342 A8 1.57141 -0.00001 0.00000 0.00063 0.00064 1.57205 A9 2.11010 0.00000 0.00000 0.00004 0.00004 2.11014 A10 2.10604 0.00002 0.00000 -0.00025 -0.00025 2.10580 A11 1.72260 0.00000 0.00000 -0.00133 -0.00133 1.72127 A12 1.99322 0.00000 0.00000 0.00020 0.00020 1.99342 A13 2.04248 -0.00003 0.00000 0.00051 0.00051 2.04299 A14 1.91769 0.00002 0.00000 0.00014 0.00014 1.91783 A15 2.11030 0.00000 0.00000 -0.00012 -0.00012 2.11018 A16 1.72063 0.00002 0.00000 0.00021 0.00021 1.72085 A17 2.10598 0.00001 0.00000 -0.00022 -0.00022 2.10576 A18 1.56370 -0.00004 0.00000 0.00003 0.00003 1.56373 A19 1.57250 -0.00003 0.00000 -0.00044 -0.00044 1.57206 A20 1.28229 -0.00003 0.00000 -0.00008 -0.00008 1.28221 A21 1.99286 0.00000 0.00000 0.00048 0.00048 1.99334 A22 2.04348 -0.00004 0.00000 -0.00042 -0.00042 2.04305 A23 1.74384 0.00003 0.00000 0.00025 0.00025 1.74409 A24 1.78202 -0.00002 0.00000 -0.00071 -0.00071 1.78131 A25 2.12544 0.00002 0.00000 -0.00026 -0.00026 2.12517 A26 2.11125 0.00000 0.00000 -0.00002 -0.00002 2.11123 A27 1.97859 0.00001 0.00000 0.00003 0.00003 1.97862 A28 2.10750 -0.00005 0.00000 -0.00073 -0.00073 2.10677 A29 2.09675 0.00001 0.00000 0.00018 0.00018 2.09693 A30 2.06491 0.00003 0.00000 0.00052 0.00053 2.06543 A31 2.10748 -0.00003 0.00000 -0.00067 -0.00067 2.10682 A32 2.09675 0.00001 0.00000 0.00016 0.00016 2.09690 A33 2.06496 0.00002 0.00000 0.00046 0.00046 2.06542 A34 1.42414 0.00004 0.00000 -0.00359 -0.00359 1.42055 D1 0.90614 0.00003 0.00000 0.00229 0.00229 0.90843 D2 3.05159 0.00002 0.00000 0.00223 0.00223 3.05382 D3 -1.23837 0.00002 0.00000 0.00243 0.00243 -1.23594 D4 3.08603 0.00002 0.00000 0.00153 0.00153 3.08756 D5 -1.05170 0.00001 0.00000 0.00147 0.00147 -1.05023 D6 0.94153 0.00000 0.00000 0.00166 0.00166 0.94319 D7 -1.03890 0.00000 0.00000 -0.00176 -0.00176 -1.04065 D8 1.92071 0.00000 0.00000 -0.00202 -0.00202 1.91869 D9 -2.97230 0.00003 0.00000 0.00083 0.00083 -2.97147 D10 -0.01269 0.00003 0.00000 0.00057 0.00057 -0.01212 D11 0.58226 -0.00003 0.00000 0.00151 0.00151 0.58377 D12 -2.74132 -0.00004 0.00000 0.00125 0.00125 -2.74007 D13 -2.14042 0.00002 0.00000 -0.00160 -0.00160 -2.14202 D14 1.38543 -0.00004 0.00000 -0.00096 -0.00096 1.38447 D15 0.00181 0.00000 0.00000 -0.00135 -0.00135 0.00046 D16 1.78179 -0.00004 0.00000 -0.00127 -0.00127 1.78052 D17 0.45850 -0.00002 0.00000 -0.00130 -0.00130 0.45719 D18 -1.78716 0.00001 0.00000 -0.00078 -0.00078 -1.78793 D19 -1.77820 0.00003 0.00000 -0.00106 -0.00106 -1.77926 D20 0.00178 0.00000 0.00000 -0.00098 -0.00098 0.00080 D21 -1.32151 0.00002 0.00000 -0.00101 -0.00101 -1.32253 D22 2.71602 0.00004 0.00000 -0.00049 -0.00049 2.71553 D23 1.79001 -0.00001 0.00000 -0.00107 -0.00107 1.78894 D24 -2.71319 -0.00004 0.00000 -0.00100 -0.00100 -2.71419 D25 2.24670 -0.00003 0.00000 -0.00103 -0.00103 2.24567 D26 0.00105 0.00000 0.00000 -0.00051 -0.00051 0.00054 D27 -0.45608 0.00001 0.00000 -0.00042 -0.00042 -0.45650 D28 1.32390 -0.00002 0.00000 -0.00034 -0.00034 1.32356 D29 0.00061 0.00000 0.00000 -0.00037 -0.00037 0.00024 D30 -2.24505 0.00003 0.00000 0.00015 0.00015 -2.24489 D31 -2.15544 0.00001 0.00000 0.00210 0.00209 -2.15334 D32 -0.90947 -0.00002 0.00000 0.00026 0.00026 -0.90921 D33 -3.08881 -0.00002 0.00000 0.00044 0.00044 -3.08837 D34 -3.05510 -0.00001 0.00000 0.00035 0.00035 -3.05475 D35 1.04874 -0.00001 0.00000 0.00053 0.00053 1.04927 D36 1.23523 -0.00001 0.00000 -0.00014 -0.00014 1.23509 D37 -0.94411 -0.00001 0.00000 0.00005 0.00005 -0.94406 D38 1.04082 -0.00002 0.00000 -0.00019 -0.00019 1.04063 D39 -1.91860 -0.00002 0.00000 -0.00005 -0.00005 -1.91865 D40 -0.58242 0.00004 0.00000 -0.00163 -0.00163 -0.58404 D41 2.74135 0.00005 0.00000 -0.00149 -0.00149 2.73986 D42 2.97249 -0.00004 0.00000 -0.00090 -0.00090 2.97159 D43 0.01307 -0.00003 0.00000 -0.00076 -0.00076 0.01231 D44 -0.00092 0.00001 0.00000 0.00108 0.00108 0.00016 D45 -2.96378 0.00002 0.00000 0.00137 0.00137 -2.96241 D46 2.96175 0.00000 0.00000 0.00091 0.00091 2.96266 D47 -0.00110 0.00001 0.00000 0.00120 0.00120 0.00009 Item Value Threshold Converged? Maximum Force 0.000341 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.004060 0.001800 NO RMS Displacement 0.001118 0.001200 YES Predicted change in Energy=-1.580148D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.387380 1.410350 0.505485 2 6 0 -1.456293 0.690453 -0.239184 3 6 0 -1.455802 -0.691319 -0.239567 4 6 0 0.388114 -1.410099 0.505584 5 6 0 1.260493 -0.705270 -0.298111 6 6 0 1.260049 0.705898 -0.298215 7 1 0 -1.975162 -1.247848 0.530493 8 1 0 -1.975446 1.246149 0.531619 9 1 0 -1.302452 1.243087 -1.158162 10 1 0 0.272077 2.480695 0.397759 11 1 0 0.081517 1.040141 1.479051 12 1 0 0.082126 -1.039938 1.479142 13 1 0 0.273550 -2.480547 0.398107 14 1 0 1.839097 -1.222420 -1.063052 15 1 0 1.838259 1.223290 -1.063293 16 1 0 -1.301065 -1.243300 -1.158798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.114690 0.000000 3 C 2.892998 1.381772 0.000000 4 C 2.820449 2.892893 2.114691 0.000000 5 C 2.425684 3.054904 2.716962 1.379766 0.000000 6 C 1.379760 2.717027 3.054751 2.425656 1.411168 7 H 3.556438 2.149102 1.082799 2.368970 3.383850 8 H 2.368669 1.082800 2.149080 3.555664 3.868823 9 H 2.377232 1.083325 2.146919 3.558857 3.332338 10 H 1.081913 2.568643 3.667891 3.894017 3.407576 11 H 1.085559 2.332267 2.883566 2.654301 2.755857 12 H 2.654261 2.883336 2.332535 1.085570 2.158514 13 H 3.894043 3.667934 2.568779 1.081913 2.147181 14 H 3.391058 3.898389 3.437521 2.145039 1.089661 15 H 2.145020 3.437608 3.898088 3.391023 2.153755 16 H 3.558447 2.146901 1.083333 2.377249 2.755329 6 7 8 9 10 6 C 0.000000 7 H 3.869170 0.000000 8 H 3.383627 2.493997 0.000000 9 H 2.755811 3.083643 1.818871 0.000000 10 H 2.147178 4.355426 2.567759 2.536081 0.000000 11 H 2.158549 3.219407 2.274020 2.985206 1.811271 12 H 2.755802 2.274993 3.218322 3.752950 3.687862 13 H 3.407562 2.567836 4.354777 4.332576 4.961242 14 H 2.153760 4.133837 4.815345 3.994634 4.278152 15 H 1.089663 4.815482 4.133839 3.142206 2.483681 16 H 3.331558 1.818827 3.083773 2.486388 4.331949 11 12 13 14 15 11 H 0.000000 12 H 2.080079 0.000000 13 H 3.687894 1.811253 0.000000 14 H 3.830216 3.095642 2.483708 0.000000 15 H 3.095675 3.830168 4.278132 2.445710 0.000000 16 H 3.752850 2.985515 2.536562 3.141691 3.993563 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 0.379394 1.410325 0.509615 2 6 0 -1.456636 0.690648 -0.253911 3 6 0 -1.456319 -0.691123 -0.254261 4 6 0 0.379763 -1.410124 0.509781 5 6 0 1.260432 -0.705425 -0.284938 6 6 0 1.260171 0.705743 -0.285076 7 1 0 -1.983623 -1.247568 0.510443 8 1 0 -1.983597 1.246429 0.511514 9 1 0 -1.293305 1.243243 -1.171275 10 1 0 0.265340 2.480682 0.400690 11 1 0 0.063513 1.040177 1.480000 12 1 0 0.063852 -1.039902 1.480141 13 1 0 0.266170 -2.480560 0.401156 14 1 0 1.846785 -1.222667 -1.043893 15 1 0 1.846265 1.223043 -1.044194 16 1 0 -1.292232 -1.243145 -1.171844 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992928 3.8662049 2.4556582 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 144.0480909189 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: "\\icnas1.cc.ic.ac.uk\kh1015\Desktop\Imperial\Computational\Y3 TS\Exercise 1\Cyclohexene Fragment TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000029 0.000039 -0.000931 Ang= -0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.112860253349 A.U. after 13 cycles NFock= 12 Conv=0.20D-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 0.000030338 -0.000009973 -0.000017675 2 6 -0.000012243 -0.000059466 -0.000000223 3 6 -0.000009511 0.000054401 -0.000011253 4 6 0.000041138 0.000007061 0.000001396 5 6 -0.000028299 0.000017622 0.000011357 6 6 -0.000018273 -0.000012719 0.000016902 7 1 -0.000007760 0.000003408 -0.000007120 8 1 -0.000038780 -0.000003884 -0.000022971 9 1 -0.000004949 -0.000002489 0.000002172 10 1 0.000016153 0.000003712 0.000003434 11 1 0.000028206 0.000007465 0.000015480 12 1 0.000011892 -0.000007006 0.000005035 13 1 0.000007075 -0.000001501 -0.000003082 14 1 0.000001167 -0.000002354 0.000003671 15 1 0.000003505 0.000002056 0.000004838 16 1 -0.000019661 0.000003666 -0.000001964 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059466 RMS 0.000018419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049590 RMS 0.000009543 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 --- -0.08102 0.00126 0.00820 0.00891 0.01039 Eigenvalues --- 0.01318 0.01408 0.01566 0.01681 0.01881 Eigenvalues --- 0.02113 0.02431 0.02646 0.02891 0.03344 Eigenvalues --- 0.03462 0.04130 0.04286 0.04702 0.05450 Eigenvalues --- 0.05851 0.06222 0.06604 0.08049 0.09146 Eigenvalues --- 0.10747 0.10968 0.12149 0.21755 0.22626 Eigenvalues --- 0.25000 0.26078 0.26440 0.27071 0.27227 Eigenvalues --- 0.27312 0.27686 0.27907 0.39705 0.60223 Eigenvalues --- 0.61630 0.67971 Eigenvectors required to have negative eigenvalues: R9 R1 D40 D41 D11 1 -0.54244 -0.50418 -0.22146 -0.20594 0.19442 D12 A34 D22 D24 R16 1 0.17995 -0.17841 -0.15882 0.15131 -0.14308 RFO step: Lambda0=1.336990882D-08 Lambda=-1.24949156D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00044267 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.99618 0.00003 0.00000 0.00020 0.00020 3.99638 R2 2.60737 -0.00003 0.00000 0.00002 0.00002 2.60739 R3 2.04452 0.00000 0.00000 0.00001 0.00001 2.04453 R4 2.05141 0.00000 0.00000 -0.00002 -0.00002 2.05139 R5 2.61117 -0.00005 0.00000 0.00000 0.00000 2.61117 R6 2.04620 0.00000 0.00000 -0.00002 -0.00002 2.04618 R7 2.04719 0.00000 0.00000 0.00000 0.00000 2.04719 R8 4.40735 0.00001 0.00000 0.00043 0.00043 4.40777 R9 3.99619 0.00003 0.00000 -0.00001 -0.00001 3.99618 R10 2.04619 0.00000 0.00000 -0.00001 -0.00001 2.04619 R11 4.40785 0.00002 0.00000 0.00033 0.00033 4.40818 R12 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 R13 2.60738 -0.00003 0.00000 0.00004 0.00004 2.60742 R14 2.05143 -0.00001 0.00000 -0.00003 -0.00003 2.05141 R15 2.04452 0.00000 0.00000 0.00002 0.00002 2.04454 R16 2.66672 -0.00003 0.00000 -0.00014 -0.00014 2.66658 R17 2.05916 0.00000 0.00000 0.00002 0.00002 2.05918 R18 2.05917 0.00000 0.00000 0.00001 0.00001 2.05918 R19 4.29727 0.00002 0.00000 0.00171 0.00171 4.29898 A1 1.74416 0.00000 0.00000 -0.00016 -0.00016 1.74400 A2 1.78115 0.00001 0.00000 0.00036 0.00036 1.78152 A3 2.11123 0.00000 0.00000 -0.00006 -0.00006 2.11117 A4 2.12526 0.00000 0.00000 -0.00001 -0.00001 2.12525 A5 1.97867 0.00000 0.00000 -0.00006 -0.00006 1.97860 A6 1.91794 0.00000 0.00000 -0.00004 -0.00004 1.91790 A7 1.56342 0.00001 0.00000 0.00033 0.00033 1.56375 A8 1.57205 0.00000 0.00000 0.00003 0.00003 1.57208 A9 2.11014 0.00000 0.00000 0.00004 0.00004 2.11018 A10 2.10580 0.00000 0.00000 -0.00008 -0.00008 2.10572 A11 1.72127 0.00000 0.00000 -0.00030 -0.00030 1.72097 A12 1.99342 0.00000 0.00000 -0.00010 -0.00010 1.99332 A13 2.04299 0.00000 0.00000 0.00007 0.00007 2.04305 A14 1.91783 0.00000 0.00000 0.00006 0.00006 1.91789 A15 2.11018 0.00000 0.00000 -0.00006 -0.00006 2.11012 A16 1.72085 0.00000 0.00000 0.00040 0.00040 1.72125 A17 2.10576 -0.00001 0.00000 -0.00003 -0.00003 2.10573 A18 1.56373 0.00000 0.00000 0.00036 0.00036 1.56410 A19 1.57206 0.00001 0.00000 -0.00013 -0.00013 1.57193 A20 1.28221 0.00000 0.00000 0.00009 0.00009 1.28230 A21 1.99334 0.00000 0.00000 -0.00003 -0.00003 1.99331 A22 2.04305 0.00000 0.00000 -0.00025 -0.00025 2.04280 A23 1.74409 0.00000 0.00000 0.00001 0.00001 1.74410 A24 1.78131 0.00000 0.00000 0.00000 0.00000 1.78130 A25 2.12517 0.00000 0.00000 0.00002 0.00002 2.12520 A26 2.11123 0.00000 0.00000 -0.00010 -0.00010 2.11113 A27 1.97862 0.00000 0.00000 0.00001 0.00001 1.97863 A28 2.10677 0.00001 0.00000 0.00009 0.00009 2.10686 A29 2.09693 -0.00001 0.00000 -0.00009 -0.00009 2.09684 A30 2.06543 0.00000 0.00000 0.00001 0.00001 2.06544 A31 2.10682 0.00000 0.00000 0.00001 0.00001 2.10683 A32 2.09690 0.00000 0.00000 -0.00004 -0.00004 2.09686 A33 2.06542 0.00000 0.00000 0.00004 0.00004 2.06546 A34 1.42055 0.00001 0.00000 -0.00039 -0.00039 1.42016 D1 0.90843 -0.00001 0.00000 0.00069 0.00069 0.90912 D2 3.05382 0.00000 0.00000 0.00087 0.00087 3.05469 D3 -1.23594 0.00000 0.00000 0.00077 0.00077 -1.23517 D4 3.08756 -0.00001 0.00000 0.00070 0.00070 3.08826 D5 -1.05023 0.00000 0.00000 0.00088 0.00088 -1.04936 D6 0.94319 0.00000 0.00000 0.00078 0.00078 0.94397 D7 -1.04065 0.00000 0.00000 0.00010 0.00010 -1.04055 D8 1.91869 0.00001 0.00000 0.00015 0.00015 1.91884 D9 -2.97147 -0.00001 0.00000 -0.00022 -0.00022 -2.97169 D10 -0.01212 0.00000 0.00000 -0.00017 -0.00017 -0.01229 D11 0.58377 0.00000 0.00000 0.00017 0.00017 0.58393 D12 -2.74007 0.00000 0.00000 0.00022 0.00022 -2.73986 D13 -2.14202 0.00000 0.00000 -0.00003 -0.00003 -2.14204 D14 1.38447 0.00001 0.00000 0.00033 0.00033 1.38480 D15 0.00046 0.00000 0.00000 -0.00086 -0.00086 -0.00040 D16 1.78052 0.00001 0.00000 -0.00039 -0.00039 1.78013 D17 0.45719 0.00000 0.00000 -0.00072 -0.00072 0.45647 D18 -1.78793 0.00000 0.00000 -0.00072 -0.00072 -1.78865 D19 -1.77926 -0.00001 0.00000 -0.00126 -0.00126 -1.78052 D20 0.00080 0.00000 0.00000 -0.00079 -0.00079 0.00000 D21 -1.32253 -0.00001 0.00000 -0.00113 -0.00113 -1.32365 D22 2.71553 -0.00001 0.00000 -0.00112 -0.00112 2.71441 D23 1.78894 0.00000 0.00000 -0.00088 -0.00088 1.78805 D24 -2.71419 0.00001 0.00000 -0.00041 -0.00041 -2.71460 D25 2.24567 0.00000 0.00000 -0.00075 -0.00075 2.24492 D26 0.00054 0.00000 0.00000 -0.00074 -0.00074 -0.00020 D27 -0.45650 0.00000 0.00000 -0.00066 -0.00066 -0.45716 D28 1.32356 0.00001 0.00000 -0.00019 -0.00019 1.32337 D29 0.00024 0.00000 0.00000 -0.00053 -0.00053 -0.00029 D30 -2.24489 0.00000 0.00000 -0.00052 -0.00052 -2.24542 D31 -2.15334 0.00000 0.00000 0.00068 0.00068 -2.15266 D32 -0.90921 0.00000 0.00000 0.00074 0.00074 -0.90847 D33 -3.08837 0.00001 0.00000 0.00084 0.00084 -3.08753 D34 -3.05475 0.00000 0.00000 0.00064 0.00064 -3.05412 D35 1.04927 0.00000 0.00000 0.00074 0.00074 1.05002 D36 1.23509 0.00000 0.00000 0.00066 0.00066 1.23576 D37 -0.94406 0.00000 0.00000 0.00077 0.00077 -0.94329 D38 1.04063 0.00000 0.00000 0.00013 0.00013 1.04077 D39 -1.91865 0.00000 0.00000 0.00005 0.00005 -1.91860 D40 -0.58404 0.00000 0.00000 -0.00010 -0.00010 -0.58414 D41 2.73986 0.00000 0.00000 -0.00018 -0.00018 2.73967 D42 2.97159 0.00000 0.00000 0.00009 0.00009 2.97169 D43 0.01231 0.00000 0.00000 0.00001 0.00001 0.01232 D44 0.00016 0.00000 0.00000 -0.00037 -0.00037 -0.00021 D45 -2.96241 -0.00001 0.00000 -0.00041 -0.00041 -2.96282 D46 2.96266 0.00000 0.00000 -0.00030 -0.00030 2.96237 D47 0.00009 0.00000 0.00000 -0.00033 -0.00033 -0.00024 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001866 0.001800 NO RMS Displacement 0.000443 0.001200 YES Predicted change in Energy=-5.578975D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.387350 1.410360 0.505681 2 6 0 -1.456225 0.690399 -0.239463 3 6 0 -1.455911 -0.691373 -0.239206 4 6 0 0.388202 -1.410156 0.505440 5 6 0 1.260393 -0.705094 -0.298288 6 6 0 1.260056 0.706001 -0.298079 7 1 0 -1.975378 -1.247418 0.531126 8 1 0 -1.975921 1.246554 0.530632 9 1 0 -1.301904 1.242518 -1.158673 10 1 0 0.272337 2.480771 0.398258 11 1 0 0.081470 1.040038 1.479189 12 1 0 0.082526 -1.040341 1.479213 13 1 0 0.273740 -2.480594 0.397664 14 1 0 1.838819 -1.222129 -1.063453 15 1 0 1.838412 1.223560 -1.062942 16 1 0 -1.301523 -1.243773 -1.158240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.114794 0.000000 3 C 2.893051 1.381771 0.000000 4 C 2.820517 2.892944 2.114687 0.000000 5 C 2.425638 3.054648 2.716981 1.379786 0.000000 6 C 1.379771 2.716959 3.054930 2.425674 1.411096 7 H 3.556251 2.149061 1.082795 2.369315 3.384119 8 H 2.369072 1.082792 2.149097 3.556378 3.869079 9 H 2.377356 1.083327 2.146875 3.558429 3.331489 10 H 1.081918 2.569056 3.668200 3.894127 3.407516 11 H 1.085550 2.332493 2.883436 2.654379 2.755862 12 H 2.654547 2.883931 2.332708 1.085557 2.158534 13 H 3.894111 3.667957 2.568775 1.081921 2.147146 14 H 3.391009 3.897954 3.437489 2.145011 1.089669 15 H 2.145007 3.437589 3.898470 3.391076 2.153719 16 H 3.558840 2.146882 1.083331 2.377117 2.755559 6 7 8 9 10 6 C 0.000000 7 H 3.869298 0.000000 8 H 3.383860 2.493972 0.000000 9 H 2.755378 3.083630 1.818809 0.000000 10 H 2.147156 4.355373 2.568167 2.536836 0.000000 11 H 2.158547 3.218992 2.274922 2.985472 1.811230 12 H 2.755912 2.275240 3.219767 3.753203 3.688186 13 H 3.407531 2.568475 4.355489 4.332021 4.961365 14 H 2.153706 4.134178 4.815366 3.993456 4.278076 15 H 1.089669 4.815785 4.133902 3.141832 2.483601 16 H 3.332144 1.818805 3.083639 2.486291 4.332660 11 12 13 14 15 11 H 0.000000 12 H 2.080379 0.000000 13 H 3.688023 1.811254 0.000000 14 H 3.830236 3.095604 2.483560 0.000000 15 H 3.095635 3.830265 4.278122 2.445689 0.000000 16 H 3.752932 2.985487 2.536142 3.141847 3.994497 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 0.380724 1.409974 0.509753 2 6 0 -1.455898 0.691966 -0.254208 3 6 0 -1.457086 -0.689805 -0.253875 4 6 0 0.378517 -1.410542 0.509669 5 6 0 1.259664 -0.706477 -0.285116 6 6 0 1.260857 0.704618 -0.284984 7 1 0 -1.985025 -1.245237 0.511121 8 1 0 -1.982855 1.248734 0.510491 9 1 0 -1.291564 1.243859 -1.171818 10 1 0 0.267981 2.480502 0.401100 11 1 0 0.064482 1.040046 1.480095 12 1 0 0.063278 -1.040333 1.480238 13 1 0 0.264003 -2.480861 0.400781 14 1 0 1.845340 -1.224188 -1.044285 15 1 0 1.847583 1.221499 -1.043906 16 1 0 -1.293887 -1.242431 -1.171250 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991901 3.8661363 2.4556164 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 144.0470666187 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: "\\icnas1.cc.ic.ac.uk\kh1015\Desktop\Imperial\Computational\Y3 TS\Exercise 1\Cyclohexene Fragment TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000005 -0.000011 0.000469 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.112860196105 A.U. after 10 cycles NFock= 9 Conv=0.75D-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 0.000021046 -0.000009452 -0.000005489 2 6 -0.000004449 -0.000028903 -0.000005507 3 6 -0.000000884 0.000035724 -0.000007790 4 6 0.000024969 0.000010233 -0.000010804 5 6 -0.000018631 -0.000033689 0.000013970 6 6 -0.000019099 0.000027237 0.000011198 7 1 -0.000001340 -0.000001179 -0.000002453 8 1 -0.000010870 -0.000002252 -0.000005610 9 1 -0.000006107 0.000001966 0.000000352 10 1 -0.000000843 -0.000001883 -0.000005013 11 1 0.000014851 0.000002693 0.000011675 12 1 0.000004125 -0.000000637 0.000002536 13 1 0.000000599 0.000000712 -0.000000329 14 1 0.000003250 -0.000001704 0.000003208 15 1 0.000000549 0.000001172 0.000000911 16 1 -0.000007168 -0.000000039 -0.000000855 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035724 RMS 0.000012283 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029745 RMS 0.000005523 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 --- -0.08178 0.00191 0.00809 0.00906 0.01044 Eigenvalues --- 0.01322 0.01374 0.01586 0.01675 0.01863 Eigenvalues --- 0.02115 0.02439 0.02645 0.02900 0.03356 Eigenvalues --- 0.03473 0.04138 0.04287 0.04677 0.05449 Eigenvalues --- 0.05850 0.06204 0.06592 0.08041 0.09103 Eigenvalues --- 0.10754 0.10968 0.12149 0.21754 0.22627 Eigenvalues --- 0.25000 0.26078 0.26442 0.27071 0.27228 Eigenvalues --- 0.27314 0.27686 0.27907 0.39848 0.60223 Eigenvalues --- 0.61635 0.67974 Eigenvectors required to have negative eigenvalues: R9 R1 D40 D41 D11 1 -0.54386 -0.50916 -0.21872 -0.20230 0.19265 D12 A34 D24 D22 R16 1 0.17775 -0.17624 0.15576 -0.14898 -0.14123 RFO step: Lambda0=3.939029054D-09 Lambda=-2.11284819D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00008217 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 3.99638 0.00001 0.00000 -0.00011 -0.00011 3.99628 R2 2.60739 -0.00002 0.00000 0.00000 0.00000 2.60739 R3 2.04453 0.00000 0.00000 0.00000 0.00000 2.04453 R4 2.05139 0.00000 0.00000 0.00001 0.00001 2.05141 R5 2.61117 -0.00003 0.00000 -0.00001 -0.00001 2.61116 R6 2.04618 0.00000 0.00000 0.00001 0.00001 2.04619 R7 2.04719 0.00000 0.00000 0.00000 0.00000 2.04720 R8 4.40777 0.00001 0.00000 0.00042 0.00042 4.40819 R9 3.99618 0.00001 0.00000 0.00006 0.00006 3.99624 R10 2.04619 0.00000 0.00000 0.00000 0.00000 2.04619 R11 4.40818 0.00000 0.00000 0.00005 0.00005 4.40823 R12 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 R13 2.60742 -0.00003 0.00000 -0.00002 -0.00002 2.60740 R14 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R15 2.04454 0.00000 0.00000 0.00000 0.00000 2.04453 R16 2.66658 0.00002 0.00000 0.00002 0.00002 2.66661 R17 2.05918 0.00000 0.00000 0.00000 0.00000 2.05917 R18 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R19 4.29898 0.00001 0.00000 0.00063 0.00063 4.29961 A1 1.74400 0.00000 0.00000 -0.00004 -0.00004 1.74396 A2 1.78152 0.00000 0.00000 -0.00016 -0.00016 1.78136 A3 2.11117 0.00000 0.00000 -0.00001 -0.00001 2.11116 A4 2.12525 0.00000 0.00000 -0.00002 -0.00002 2.12523 A5 1.97860 0.00000 0.00000 0.00001 0.00001 1.97861 A6 1.91790 0.00000 0.00000 -0.00004 -0.00004 1.91786 A7 1.56375 0.00000 0.00000 0.00009 0.00009 1.56384 A8 1.57208 0.00000 0.00000 0.00006 0.00006 1.57214 A9 2.11018 0.00000 0.00000 -0.00002 -0.00002 2.11016 A10 2.10572 0.00000 0.00000 0.00001 0.00001 2.10573 A11 1.72097 0.00000 0.00000 -0.00003 -0.00003 1.72094 A12 1.99332 0.00000 0.00000 -0.00004 -0.00004 1.99329 A13 2.04305 0.00000 0.00000 0.00003 0.00003 2.04308 A14 1.91789 0.00000 0.00000 0.00004 0.00004 1.91793 A15 2.11012 0.00000 0.00000 0.00000 0.00000 2.11012 A16 1.72125 0.00000 0.00000 0.00004 0.00004 1.72129 A17 2.10573 0.00000 0.00000 0.00001 0.00001 2.10574 A18 1.56410 0.00000 0.00000 -0.00008 -0.00008 1.56402 A19 1.57193 0.00000 0.00000 0.00007 0.00007 1.57200 A20 1.28230 0.00000 0.00000 -0.00008 -0.00008 1.28223 A21 1.99331 0.00000 0.00000 -0.00003 -0.00003 1.99328 A22 2.04280 0.00000 0.00000 0.00006 0.00006 2.04286 A23 1.74410 0.00000 0.00000 -0.00002 -0.00002 1.74407 A24 1.78130 0.00000 0.00000 0.00006 0.00006 1.78136 A25 2.12520 0.00000 0.00000 -0.00001 -0.00001 2.12519 A26 2.11113 0.00000 0.00000 0.00000 0.00000 2.11113 A27 1.97863 0.00000 0.00000 0.00000 0.00000 1.97863 A28 2.10686 0.00000 0.00000 -0.00002 -0.00002 2.10684 A29 2.09684 0.00000 0.00000 0.00001 0.00001 2.09686 A30 2.06544 0.00000 0.00000 0.00001 0.00001 2.06545 A31 2.10683 0.00000 0.00000 0.00001 0.00001 2.10684 A32 2.09686 0.00000 0.00000 0.00000 0.00000 2.09686 A33 2.06546 0.00000 0.00000 -0.00001 -0.00001 2.06546 A34 1.42016 0.00000 0.00000 -0.00025 -0.00025 1.41991 D1 0.90912 0.00000 0.00000 0.00006 0.00006 0.90918 D2 3.05469 0.00000 0.00000 0.00007 0.00007 3.05476 D3 -1.23517 0.00000 0.00000 0.00004 0.00004 -1.23514 D4 3.08826 0.00000 0.00000 -0.00002 -0.00002 3.08824 D5 -1.04936 0.00000 0.00000 -0.00001 -0.00001 -1.04937 D6 0.94397 0.00000 0.00000 -0.00005 -0.00005 0.94392 D7 -1.04055 0.00000 0.00000 -0.00016 -0.00016 -1.04071 D8 1.91884 0.00000 0.00000 -0.00015 -0.00015 1.91870 D9 -2.97169 0.00000 0.00000 0.00007 0.00007 -2.97162 D10 -0.01229 0.00000 0.00000 0.00008 0.00008 -0.01221 D11 0.58393 0.00000 0.00000 0.00014 0.00014 0.58407 D12 -2.73986 0.00000 0.00000 0.00015 0.00015 -2.73971 D13 -2.14204 0.00000 0.00000 -0.00009 -0.00009 -2.14214 D14 1.38480 0.00000 0.00000 -0.00002 -0.00002 1.38478 D15 -0.00040 0.00000 0.00000 -0.00003 -0.00003 -0.00042 D16 1.78013 0.00000 0.00000 -0.00010 -0.00010 1.78003 D17 0.45647 0.00000 0.00000 -0.00003 -0.00003 0.45644 D18 -1.78865 0.00000 0.00000 -0.00015 -0.00015 -1.78881 D19 -1.78052 0.00000 0.00000 -0.00011 -0.00011 -1.78063 D20 0.00000 0.00000 0.00000 -0.00018 -0.00018 -0.00018 D21 -1.32365 0.00000 0.00000 -0.00011 -0.00011 -1.32377 D22 2.71441 0.00000 0.00000 -0.00024 -0.00024 2.71417 D23 1.78805 0.00000 0.00000 0.00003 0.00003 1.78808 D24 -2.71460 0.00000 0.00000 -0.00004 -0.00004 -2.71465 D25 2.24492 0.00000 0.00000 0.00002 0.00002 2.24495 D26 -0.00020 0.00000 0.00000 -0.00010 -0.00010 -0.00030 D27 -0.45716 0.00000 0.00000 0.00002 0.00002 -0.45714 D28 1.32337 0.00000 0.00000 -0.00005 -0.00005 1.32331 D29 -0.00029 0.00000 0.00000 0.00002 0.00002 -0.00028 D30 -2.24542 0.00000 0.00000 -0.00011 -0.00011 -2.24552 D31 -2.15266 0.00000 0.00000 0.00000 0.00000 -2.15266 D32 -0.90847 0.00000 0.00000 0.00001 0.00001 -0.90846 D33 -3.08753 0.00000 0.00000 0.00000 0.00000 -3.08753 D34 -3.05412 0.00000 0.00000 0.00003 0.00003 -3.05409 D35 1.05002 0.00000 0.00000 0.00002 0.00002 1.05004 D36 1.23576 0.00000 0.00000 0.00006 0.00006 1.23582 D37 -0.94329 0.00000 0.00000 0.00005 0.00005 -0.94324 D38 1.04077 0.00000 0.00000 -0.00010 -0.00010 1.04066 D39 -1.91860 0.00000 0.00000 -0.00014 -0.00014 -1.91874 D40 -0.58414 0.00000 0.00000 -0.00009 -0.00009 -0.58423 D41 2.73967 0.00000 0.00000 -0.00012 -0.00012 2.73955 D42 2.97169 0.00000 0.00000 -0.00005 -0.00005 2.97164 D43 0.01232 0.00000 0.00000 -0.00009 -0.00009 0.01223 D44 -0.00021 0.00000 0.00000 0.00014 0.00014 -0.00007 D45 -2.96282 0.00000 0.00000 0.00013 0.00013 -2.96269 D46 2.96237 0.00000 0.00000 0.00018 0.00018 2.96254 D47 -0.00024 0.00000 0.00000 0.00017 0.00017 -0.00007 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000357 0.001800 YES RMS Displacement 0.000082 0.001200 YES Predicted change in Energy=-8.594734D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1148 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3798 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0819 -DE/DX = 0.0 ! ! R4 R(1,11) 1.0856 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3818 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0828 -DE/DX = 0.0 ! ! R7 R(2,9) 1.0833 -DE/DX = 0.0 ! ! R8 R(2,11) 2.3325 -DE/DX = 0.0 ! ! R9 R(3,4) 2.1147 -DE/DX = 0.0 ! ! R10 R(3,7) 1.0828 -DE/DX = 0.0 ! ! R11 R(3,12) 2.3327 -DE/DX = 0.0 ! ! R12 R(3,16) 1.0833 -DE/DX = 0.0 ! ! R13 R(4,5) 1.3798 -DE/DX = 0.0 ! ! R14 R(4,12) 1.0856 -DE/DX = 0.0 ! ! R15 R(4,13) 1.0819 -DE/DX = 0.0 ! ! R16 R(5,6) 1.4111 -DE/DX = 0.0 ! ! R17 R(5,14) 1.0897 -DE/DX = 0.0 ! ! R18 R(6,15) 1.0897 -DE/DX = 0.0 ! ! R19 R(8,11) 2.2749 -DE/DX = 0.0 ! ! A1 A(2,1,6) 99.9238 -DE/DX = 0.0 ! ! A2 A(2,1,10) 102.0734 -DE/DX = 0.0 ! ! A3 A(6,1,10) 120.9613 -DE/DX = 0.0 ! ! A4 A(6,1,11) 121.768 -DE/DX = 0.0 ! ! A5 A(10,1,11) 113.3656 -DE/DX = 0.0 ! ! A6 A(1,2,3) 109.8876 -DE/DX = 0.0 ! ! A7 A(1,2,8) 89.5961 -DE/DX = 0.0 ! ! A8 A(1,2,9) 90.0734 -DE/DX = 0.0 ! ! A9 A(3,2,8) 120.9044 -DE/DX = 0.0 ! ! A10 A(3,2,9) 120.649 -DE/DX = 0.0 ! ! A11 A(3,2,11) 98.6044 -DE/DX = 0.0 ! ! A12 A(8,2,9) 114.209 -DE/DX = 0.0 ! ! A13 A(9,2,11) 117.0584 -DE/DX = 0.0 ! ! A14 A(2,3,4) 109.8869 -DE/DX = 0.0 ! ! A15 A(2,3,7) 120.9007 -DE/DX = 0.0 ! ! A16 A(2,3,12) 98.6203 -DE/DX = 0.0 ! ! A17 A(2,3,16) 120.6494 -DE/DX = 0.0 ! ! A18 A(4,3,7) 89.616 -DE/DX = 0.0 ! ! A19 A(4,3,16) 90.0648 -DE/DX = 0.0 ! ! A20 A(7,3,12) 73.4705 -DE/DX = 0.0 ! ! A21 A(7,3,16) 114.2081 -DE/DX = 0.0 ! ! A22 A(12,3,16) 117.0438 -DE/DX = 0.0 ! ! A23 A(3,4,5) 99.9295 -DE/DX = 0.0 ! ! A24 A(3,4,13) 102.0612 -DE/DX = 0.0 ! ! A25 A(5,4,12) 121.7649 -DE/DX = 0.0 ! ! A26 A(5,4,13) 120.9586 -DE/DX = 0.0 ! ! A27 A(12,4,13) 113.3671 -DE/DX = 0.0 ! ! A28 A(4,5,6) 120.7142 -DE/DX = 0.0 ! ! A29 A(4,5,14) 120.1403 -DE/DX = 0.0 ! ! A30 A(6,5,14) 118.3411 -DE/DX = 0.0 ! ! A31 A(1,6,5) 120.7123 -DE/DX = 0.0 ! ! A32 A(1,6,15) 120.1413 -DE/DX = 0.0 ! ! A33 A(5,6,15) 118.3422 -DE/DX = 0.0 ! ! A34 A(1,11,8) 81.3693 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 52.0887 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 175.0208 -DE/DX = 0.0 ! ! D3 D(6,1,2,9) -70.7701 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 176.9443 -DE/DX = 0.0 ! ! D5 D(10,1,2,8) -60.1237 -DE/DX = 0.0 ! ! D6 D(10,1,2,9) 54.0854 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -59.6193 -DE/DX = 0.0 ! ! D8 D(2,1,6,15) 109.9416 -DE/DX = 0.0 ! ! D9 D(10,1,6,5) -170.265 -DE/DX = 0.0 ! ! D10 D(10,1,6,15) -0.7041 -DE/DX = 0.0 ! ! D11 D(11,1,6,5) 33.4568 -DE/DX = 0.0 ! ! D12 D(11,1,6,15) -156.9822 -DE/DX = 0.0 ! ! D13 D(6,1,11,8) -122.7301 -DE/DX = 0.0 ! ! D14 D(10,1,11,8) 79.3432 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) -0.0227 -DE/DX = 0.0 ! ! D16 D(1,2,3,7) 101.9939 -DE/DX = 0.0 ! ! D17 D(1,2,3,12) 26.1539 -DE/DX = 0.0 ! ! D18 D(1,2,3,16) -102.4822 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) -102.0164 -DE/DX = 0.0 ! ! D20 D(8,2,3,7) 0.0003 -DE/DX = 0.0 ! ! D21 D(8,2,3,12) -75.8398 -DE/DX = 0.0 ! ! D22 D(8,2,3,16) 155.5241 -DE/DX = 0.0 ! ! D23 D(9,2,3,4) 102.4479 -DE/DX = 0.0 ! ! D24 D(9,2,3,7) -155.5354 -DE/DX = 0.0 ! ! D25 D(9,2,3,12) 128.6246 -DE/DX = 0.0 ! ! D26 D(9,2,3,16) -0.0116 -DE/DX = 0.0 ! ! D27 D(11,2,3,4) -26.1934 -DE/DX = 0.0 ! ! D28 D(11,2,3,7) 75.8232 -DE/DX = 0.0 ! ! D29 D(11,2,3,12) -0.0168 -DE/DX = 0.0 ! ! D30 D(11,2,3,16) -128.6529 -DE/DX = 0.0 ! ! D31 D(8,2,11,1) -123.3386 -DE/DX = 0.0 ! ! D32 D(2,3,4,5) -52.0517 -DE/DX = 0.0 ! ! D33 D(2,3,4,13) -176.9022 -DE/DX = 0.0 ! ! D34 D(7,3,4,5) -174.9881 -DE/DX = 0.0 ! ! D35 D(7,3,4,13) 60.1615 -DE/DX = 0.0 ! ! D36 D(16,3,4,5) 70.8037 -DE/DX = 0.0 ! ! D37 D(16,3,4,13) -54.0467 -DE/DX = 0.0 ! ! D38 D(3,4,5,6) 59.6316 -DE/DX = 0.0 ! ! D39 D(3,4,5,14) -109.9277 -DE/DX = 0.0 ! ! D40 D(12,4,5,6) -33.4688 -DE/DX = 0.0 ! ! D41 D(12,4,5,14) 156.9718 -DE/DX = 0.0 ! ! D42 D(13,4,5,6) 170.2652 -DE/DX = 0.0 ! ! D43 D(13,4,5,14) 0.7058 -DE/DX = 0.0 ! ! D44 D(4,5,6,1) -0.0122 -DE/DX = 0.0 ! ! D45 D(4,5,6,15) -169.7571 -DE/DX = 0.0 ! ! D46 D(14,5,6,1) 169.7311 -DE/DX = 0.0 ! ! D47 D(14,5,6,15) -0.0138 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.387350 1.410360 0.505681 2 6 0 -1.456225 0.690399 -0.239463 3 6 0 -1.455911 -0.691373 -0.239206 4 6 0 0.388202 -1.410156 0.505440 5 6 0 1.260393 -0.705094 -0.298288 6 6 0 1.260056 0.706001 -0.298079 7 1 0 -1.975378 -1.247418 0.531126 8 1 0 -1.975921 1.246554 0.530632 9 1 0 -1.301904 1.242518 -1.158673 10 1 0 0.272337 2.480771 0.398258 11 1 0 0.081470 1.040038 1.479189 12 1 0 0.082526 -1.040341 1.479213 13 1 0 0.273740 -2.480594 0.397664 14 1 0 1.838819 -1.222129 -1.063453 15 1 0 1.838412 1.223560 -1.062942 16 1 0 -1.301523 -1.243773 -1.158240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.114794 0.000000 3 C 2.893051 1.381771 0.000000 4 C 2.820517 2.892944 2.114687 0.000000 5 C 2.425638 3.054648 2.716981 1.379786 0.000000 6 C 1.379771 2.716959 3.054930 2.425674 1.411096 7 H 3.556251 2.149061 1.082795 2.369315 3.384119 8 H 2.369072 1.082792 2.149097 3.556378 3.869079 9 H 2.377356 1.083327 2.146875 3.558429 3.331489 10 H 1.081918 2.569056 3.668200 3.894127 3.407516 11 H 1.085550 2.332493 2.883436 2.654379 2.755862 12 H 2.654547 2.883931 2.332708 1.085557 2.158534 13 H 3.894111 3.667957 2.568775 1.081921 2.147146 14 H 3.391009 3.897954 3.437489 2.145011 1.089669 15 H 2.145007 3.437589 3.898470 3.391076 2.153719 16 H 3.558840 2.146882 1.083331 2.377117 2.755559 6 7 8 9 10 6 C 0.000000 7 H 3.869298 0.000000 8 H 3.383860 2.493972 0.000000 9 H 2.755378 3.083630 1.818809 0.000000 10 H 2.147156 4.355373 2.568167 2.536836 0.000000 11 H 2.158547 3.218992 2.274922 2.985472 1.811230 12 H 2.755912 2.275240 3.219767 3.753203 3.688186 13 H 3.407531 2.568475 4.355489 4.332021 4.961365 14 H 2.153706 4.134178 4.815366 3.993456 4.278076 15 H 1.089669 4.815785 4.133902 3.141832 2.483601 16 H 3.332144 1.818805 3.083639 2.486291 4.332660 11 12 13 14 15 11 H 0.000000 12 H 2.080379 0.000000 13 H 3.688023 1.811254 0.000000 14 H 3.830236 3.095604 2.483560 0.000000 15 H 3.095635 3.830265 4.278122 2.445689 0.000000 16 H 3.752932 2.985487 2.536142 3.141847 3.994497 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 0.380724 1.409974 0.509753 2 6 0 -1.455898 0.691966 -0.254208 3 6 0 -1.457086 -0.689805 -0.253875 4 6 0 0.378517 -1.410542 0.509669 5 6 0 1.259664 -0.706477 -0.285116 6 6 0 1.260857 0.704618 -0.284984 7 1 0 -1.985025 -1.245237 0.511121 8 1 0 -1.982855 1.248734 0.510491 9 1 0 -1.291564 1.243859 -1.171818 10 1 0 0.267981 2.480502 0.401100 11 1 0 0.064482 1.040046 1.480095 12 1 0 0.063278 -1.040333 1.480238 13 1 0 0.264003 -2.480861 0.400781 14 1 0 1.845340 -1.224188 -1.044285 15 1 0 1.847583 1.221499 -1.043906 16 1 0 -1.293887 -1.242431 -1.171250 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991901 3.8661363 2.4556164 ********************************************************************** 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 -0.46228 -0.46105 -0.44023 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01732 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 0.34937 -0.08936 -0.47056 0.36870 0.04133 2 1PX 0.04139 -0.11782 -0.05602 -0.05843 0.16479 3 1PY -0.09849 0.03991 -0.01108 0.08498 -0.02319 4 1PZ -0.05784 0.03549 0.05755 0.12102 -0.05070 5 2 C 1S 0.27705 0.50615 -0.11942 -0.12807 -0.40898 6 1PX 0.04588 -0.04496 -0.03288 0.05744 0.03668 7 1PY -0.06289 -0.14398 -0.08513 0.08311 -0.27846 8 1PZ 0.01259 -0.00506 -0.01093 0.06220 0.00324 9 3 C 1S 0.27704 0.50618 0.11931 -0.12802 0.40900 10 1PX 0.04599 -0.04471 0.03277 0.05732 -0.03719 11 1PY 0.06282 0.14404 -0.08521 -0.08321 -0.27839 12 1PZ 0.01255 -0.00512 0.01093 0.06221 -0.00313 13 4 C 1S 0.34935 -0.08924 0.47060 0.36866 -0.04135 14 1PX 0.04153 -0.11787 0.05602 -0.05854 -0.16481 15 1PY 0.09842 -0.03973 -0.01117 -0.08489 -0.02296 16 1PZ -0.05784 0.03547 -0.05757 0.12102 0.05070 17 5 C 1S 0.42076 -0.30401 0.28787 -0.26961 -0.18320 18 1PX -0.08912 -0.01592 -0.08327 -0.15005 -0.01590 19 1PY 0.06859 -0.06946 -0.20459 -0.20382 0.12117 20 1PZ 0.05900 -0.01161 0.06469 0.17736 -0.00870 21 6 C 1S 0.42077 -0.30409 -0.28780 -0.26959 0.18324 22 1PX -0.08925 -0.01578 0.08295 -0.14974 0.01615 23 1PY -0.06844 0.06944 -0.20472 0.20406 0.12114 24 1PZ 0.05898 -0.01161 -0.06469 0.17738 0.00871 25 7 H 1S 0.11321 0.21069 0.07930 -0.01905 0.28970 26 8 H 1S 0.11322 0.21067 -0.07938 -0.01905 -0.28970 27 9 H 1S 0.11893 0.19661 -0.08209 -0.05946 -0.27193 28 10 H 1S 0.12145 -0.01631 -0.22679 0.21653 -0.00734 29 11 H 1S 0.16155 -0.00773 -0.17524 0.23630 -0.03401 30 12 H 1S 0.16154 -0.00772 0.17525 0.23629 0.03397 31 13 H 1S 0.12145 -0.01625 0.22682 0.21650 0.00735 32 14 H 1S 0.13872 -0.12362 0.13520 -0.18305 -0.11910 33 15 H 1S 0.13872 -0.12366 -0.13517 -0.18304 0.11914 34 16 H 1S 0.11892 0.19664 0.08207 -0.05941 0.27195 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 0.23980 0.06013 -0.00928 -0.00421 -0.02875 2 1PX -0.14986 0.01582 -0.08309 -0.24097 0.00978 3 1PY 0.11927 0.34623 0.09882 0.04830 -0.04929 4 1PZ 0.25300 -0.15531 0.15875 0.30675 -0.14785 5 2 C 1S -0.14383 0.01038 -0.00304 -0.02076 -0.02206 6 1PX 0.03172 -0.00551 -0.20018 0.11008 -0.11519 7 1PY -0.09371 0.09568 0.04495 0.19069 0.56149 8 1PZ 0.04980 -0.13631 0.42614 -0.22203 0.02982 9 3 C 1S 0.14381 0.01034 -0.00306 -0.02076 -0.02207 10 1PX -0.03194 -0.00566 -0.20022 0.10974 -0.11618 11 1PY -0.09364 -0.09571 -0.04439 -0.19100 -0.56128 12 1PZ -0.04964 -0.13631 0.42617 -0.22197 0.03003 13 4 C 1S -0.23982 0.06009 -0.00919 -0.00425 -0.02881 14 1PX 0.14996 0.01523 -0.08317 -0.24098 0.00974 15 1PY 0.11908 -0.34622 -0.09869 -0.04801 0.04878 16 1PZ -0.25301 -0.15541 0.15885 0.30676 -0.14793 17 5 C 1S 0.28061 0.00138 0.02504 -0.01990 0.01975 18 1PX 0.07031 0.12997 0.20768 0.18669 -0.14015 19 1PY -0.16665 -0.29734 0.03784 0.28597 0.05535 20 1PZ -0.11744 -0.23167 -0.13231 -0.16013 0.07072 21 6 C 1S -0.28058 0.00136 0.02507 -0.01990 0.01980 22 1PX -0.07061 0.13048 0.20766 0.18621 -0.14044 23 1PY -0.16660 0.29714 -0.03814 -0.28625 -0.05515 24 1PZ 0.11736 -0.23158 -0.13237 -0.16014 0.07092 25 7 H 1S 0.07769 -0.02123 0.28215 -0.07457 0.25519 26 8 H 1S -0.07764 -0.02117 0.28216 -0.07454 0.25523 27 9 H 1S -0.12480 0.11914 -0.24208 0.19873 0.17003 28 10 H 1S 0.18743 0.26314 0.05773 0.03526 -0.03409 29 11 H 1S 0.24392 -0.14805 0.10458 0.23685 -0.10522 30 12 H 1S -0.24392 -0.14808 0.10466 0.23681 -0.10540 31 13 H 1S -0.18743 0.26313 0.05774 0.03527 -0.03371 32 14 H 1S 0.25961 0.24392 0.13829 0.04722 -0.10213 33 15 H 1S -0.25960 0.24389 0.13837 0.04720 -0.10231 34 16 H 1S 0.12471 0.11916 -0.24208 0.19875 0.17008 11 12 13 14 15 O O O O O Eigenvalues -- -0.50175 -0.46228 -0.46105 -0.44023 -0.42925 1 1 C 1S -0.05076 -0.00699 0.05269 -0.00576 0.01050 2 1PX -0.08694 0.31278 0.11398 -0.07450 0.10610 3 1PY 0.48476 -0.04671 0.01131 -0.32986 0.05674 4 1PZ -0.11757 0.22649 -0.29454 0.03744 -0.23675 5 2 C 1S -0.02234 0.01007 0.00111 -0.00360 0.00035 6 1PX 0.00012 -0.30323 0.11911 0.16848 -0.15853 7 1PY -0.00321 0.03442 0.00169 0.10848 0.00120 8 1PZ -0.04557 -0.18949 -0.26994 0.04911 0.37572 9 3 C 1S 0.02234 0.01004 -0.00109 -0.00357 -0.00034 10 1PX -0.00040 -0.30327 -0.11923 0.16821 0.15855 11 1PY -0.00382 -0.03398 0.00200 -0.10876 0.00075 12 1PZ 0.04539 -0.18966 0.26985 0.04935 -0.37572 13 4 C 1S 0.05073 -0.00704 -0.05267 -0.00573 -0.01051 14 1PX 0.08795 0.31296 -0.11371 -0.07383 -0.10603 15 1PY 0.48464 0.04586 0.01151 0.32998 0.05714 16 1PZ 0.11761 0.22619 0.29476 0.03729 0.23681 17 5 C 1S 0.06369 0.02307 0.06557 -0.04697 0.02028 18 1PX -0.14278 0.28453 0.25117 -0.04271 0.14714 19 1PY 0.00416 -0.18495 -0.02571 -0.38709 0.00515 20 1PZ 0.20147 0.27620 -0.20667 -0.19830 -0.13770 21 6 C 1S -0.06365 0.02312 -0.06558 -0.04694 -0.02031 22 1PX 0.14283 0.28484 -0.25113 -0.04183 -0.14725 23 1PY 0.00395 0.18441 -0.02511 0.38720 0.00562 24 1PZ -0.20119 0.27630 0.20665 -0.19841 0.13749 25 7 H 1S 0.03509 0.02493 0.20548 0.00891 -0.28238 26 8 H 1S -0.03484 0.02507 -0.20547 0.00875 0.28236 27 9 H 1S 0.02465 0.09162 0.19988 0.03140 -0.27939 28 10 H 1S 0.34731 -0.08498 0.05374 -0.26972 0.06247 29 11 H 1S -0.18672 0.09134 -0.20037 0.15860 -0.18448 30 12 H 1S 0.18665 0.09113 0.20050 0.15842 0.18461 31 13 H 1S -0.34737 -0.08477 -0.05384 -0.26970 -0.06270 32 14 H 1S -0.12701 0.05438 0.27265 0.22240 0.16203 33 15 H 1S 0.12690 0.05444 -0.27254 0.22260 -0.16188 34 16 H 1S -0.02434 0.09178 -0.19982 0.03126 0.27938 16 17 18 19 20 O O V V V Eigenvalues -- -0.32755 -0.32533 0.01732 0.03067 0.09826 1 1 C 1S -0.05771 -0.04421 -0.08128 0.01818 -0.04921 2 1PX 0.46823 0.03325 0.47986 0.03051 0.34798 3 1PY 0.15976 0.03754 0.14423 -0.00638 0.09784 4 1PZ 0.26442 -0.04369 0.28381 0.02171 0.18001 5 2 C 1S 0.02591 0.07498 0.04538 -0.07005 0.05844 6 1PX -0.21582 0.47837 0.21441 -0.48715 0.34848 7 1PY 0.02334 0.09950 0.04201 -0.06986 0.05601 8 1PZ -0.10814 0.18630 0.09098 -0.19699 0.14647 9 3 C 1S -0.02525 0.07522 0.04531 0.07013 -0.05847 10 1PX 0.22002 0.47631 0.21376 0.48724 -0.34845 11 1PY 0.02209 -0.10044 -0.04227 -0.07067 0.05656 12 1PZ 0.10978 0.18532 0.09070 0.19707 -0.14647 13 4 C 1S 0.05732 -0.04474 -0.08127 -0.01825 0.04927 14 1PX -0.46770 0.03724 0.47971 -0.02997 -0.34792 15 1PY 0.16025 -0.03898 -0.14507 -0.00647 0.09850 16 1PZ -0.26459 -0.04133 0.28363 -0.02139 -0.17993 17 5 C 1S 0.00050 0.00638 -0.00427 0.01678 0.05367 18 1PX -0.20509 0.34270 -0.22906 0.34348 0.30374 19 1PY 0.03538 -0.02231 0.04756 -0.00958 -0.00319 20 1PZ -0.25281 0.29770 -0.20917 0.29234 0.29853 21 6 C 1S -0.00044 0.00637 -0.00424 -0.01677 -0.05368 22 1PX 0.20812 0.34079 -0.22876 -0.34369 -0.30365 23 1PY 0.03517 0.02135 -0.04712 -0.00899 -0.00262 24 1PZ 0.25546 0.29555 -0.20895 -0.29265 -0.29859 25 7 H 1S -0.05210 0.01030 0.04855 -0.04302 -0.00081 26 8 H 1S 0.05223 0.00988 0.04854 0.04306 0.00080 27 9 H 1S 0.07576 0.02316 0.04271 0.03127 -0.00193 28 10 H 1S 0.04134 0.00856 0.00710 0.00184 -0.02126 29 11 H 1S -0.00704 -0.09704 0.01195 0.07275 0.01730 30 12 H 1S 0.00617 -0.09707 0.01206 -0.07274 -0.01732 31 13 H 1S -0.04126 0.00889 0.00709 -0.00187 0.02127 32 14 H 1S 0.05370 -0.00686 -0.03354 -0.01102 -0.00103 33 15 H 1S -0.05372 -0.00645 -0.03352 0.01094 0.00101 34 16 H 1S -0.07559 0.02384 0.04278 -0.03126 0.00193 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 -0.03958 -0.14402 0.02916 -0.01881 -0.14538 2 1PX -0.12981 -0.22021 0.00103 -0.00919 -0.10890 3 1PY 0.22603 0.08940 0.00203 0.04000 0.40406 4 1PZ 0.02702 0.31183 0.00551 -0.01828 -0.07994 5 2 C 1S -0.01089 0.00311 -0.20526 -0.02435 -0.01627 6 1PX -0.00020 0.01143 -0.06704 0.17240 -0.00052 7 1PY 0.02358 0.00181 0.62747 -0.02348 -0.01616 8 1PZ -0.00049 -0.00454 -0.02740 -0.39919 0.04774 9 3 C 1S 0.01087 0.00309 0.20508 -0.02554 -0.01620 10 1PX 0.00025 0.01141 0.06920 0.17196 -0.00049 11 1PY 0.02359 -0.00192 0.62752 0.01915 0.01629 12 1PZ 0.00049 -0.00453 0.02464 -0.39941 0.04773 13 4 C 1S 0.03956 -0.14403 -0.02927 -0.01856 -0.14548 14 1PX 0.13021 -0.22031 -0.00110 -0.00921 -0.10972 15 1PY 0.22582 -0.08911 0.00183 -0.04001 -0.40390 16 1PZ -0.02703 0.31192 -0.00556 -0.01834 -0.07988 17 5 C 1S 0.14340 0.07220 -0.00618 0.02410 0.24206 18 1PX 0.05764 -0.29671 0.00657 -0.00118 -0.07248 19 1PY 0.56919 -0.06203 -0.03706 -0.01712 -0.15066 20 1PZ -0.04731 0.29523 0.00636 0.00455 0.06974 21 6 C 1S -0.14340 0.07210 0.00628 0.02413 0.24192 22 1PX -0.05668 -0.29668 -0.00667 -0.00118 -0.07212 23 1PY 0.56927 0.06252 -0.03697 0.01738 0.15075 24 1PZ 0.04740 0.29514 -0.00631 0.00462 0.06966 25 7 H 1S 0.00907 0.00535 0.16674 0.41190 -0.02798 26 8 H 1S -0.00906 0.00539 -0.16417 0.41294 -0.02798 27 9 H 1S -0.00327 -0.00747 -0.16777 -0.36517 0.06340 28 10 H 1S -0.24691 0.04556 -0.02664 -0.02814 -0.29819 29 11 H 1S 0.07523 -0.20585 -0.01949 0.03869 0.28614 30 12 H 1S -0.07519 -0.20589 0.01965 0.03862 0.28607 31 13 H 1S 0.24691 0.04558 0.02652 -0.02836 -0.29814 32 14 H 1S 0.11077 0.31073 -0.01454 -0.02074 -0.16610 33 15 H 1S -0.11078 0.31075 0.01449 -0.02084 -0.16610 34 16 H 1S 0.00329 -0.00749 0.16555 -0.36625 0.06340 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 -0.21344 0.16676 0.39962 0.00831 -0.18666 2 1PX -0.23209 -0.01953 -0.04583 0.01076 0.05057 3 1PY 0.03897 -0.11582 0.14269 0.01539 -0.36984 4 1PZ 0.34133 0.15113 0.14481 0.01119 0.00772 5 2 C 1S -0.00714 0.08906 0.09919 0.47081 -0.02680 6 1PX 0.01918 -0.03852 -0.02243 -0.13194 -0.00494 7 1PY 0.00763 -0.02376 0.06795 -0.03089 0.04028 8 1PZ 0.00281 0.01454 -0.01953 0.06229 0.02911 9 3 C 1S 0.00713 -0.08904 0.09926 -0.47074 0.02682 10 1PX -0.01921 0.03849 -0.02254 0.13192 0.00499 11 1PY 0.00767 -0.02385 -0.06790 -0.03121 0.04024 12 1PZ -0.00269 -0.01452 -0.01961 -0.06233 -0.02910 13 4 C 1S 0.21336 -0.16686 0.39966 -0.00828 0.18654 14 1PX 0.23197 0.01932 -0.04599 -0.01076 -0.05116 15 1PY 0.03850 -0.11581 -0.14276 0.01535 -0.36969 16 1PZ -0.34137 -0.15130 0.14478 -0.01116 -0.00782 17 5 C 1S -0.35223 0.34017 -0.00615 -0.07380 0.15143 18 1PX 0.24861 0.13168 0.05832 -0.04257 -0.07839 19 1PY 0.03095 0.05526 0.03317 0.00478 0.28451 20 1PZ -0.17388 -0.15567 -0.08055 0.07042 0.10166 21 6 C 1S 0.35235 -0.34024 -0.00631 0.07382 -0.15141 22 1PX -0.24865 -0.13164 0.05826 0.04258 0.07889 23 1PY 0.03141 0.05540 -0.03314 0.00473 0.28442 24 1PZ 0.17393 0.15570 -0.08046 -0.07041 -0.10160 25 7 H 1S -0.00317 0.07170 -0.07821 0.40770 0.02318 26 8 H 1S 0.00307 -0.07172 -0.07825 -0.40772 -0.02323 27 9 H 1S 0.00446 -0.03601 -0.10348 -0.25310 0.01885 28 10 H 1S 0.14848 0.00146 -0.38442 -0.00016 0.43432 29 11 H 1S -0.20134 -0.31408 -0.32117 0.00307 0.02471 30 12 H 1S 0.20141 0.31424 -0.32114 -0.00309 -0.02464 31 13 H 1S -0.14860 -0.00140 -0.38453 0.00009 -0.43418 32 14 H 1S 0.04827 -0.39972 -0.05186 0.11430 0.11025 33 15 H 1S -0.04829 0.39981 -0.05173 -0.11430 -0.11028 34 16 H 1S -0.00433 0.03598 -0.10360 0.25299 -0.01884 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24446 0.24461 0.24928 1 1 C 1S 0.09239 0.00154 0.10164 -0.31172 2 1PX 0.12681 0.00449 -0.04626 0.02366 3 1PY 0.14315 -0.02436 -0.01123 0.08965 4 1PZ -0.22866 0.01056 0.05691 -0.17362 5 2 C 1S -0.04518 0.10656 -0.35943 0.06487 6 1PX 0.00374 0.16419 0.05150 0.01038 7 1PY -0.03328 -0.00629 -0.27297 0.01626 8 1PZ 0.00752 -0.45104 0.04882 0.00108 9 3 C 1S -0.04514 -0.10856 -0.35895 -0.06471 10 1PX 0.00383 -0.16386 0.05296 -0.01037 11 1PY 0.03326 -0.00426 0.27288 0.01615 12 1PZ 0.00741 0.45129 0.04616 -0.00112 13 4 C 1S 0.09243 -0.00086 0.10180 0.31162 14 1PX 0.12649 -0.00478 -0.04622 -0.02340 15 1PY -0.14332 -0.02435 0.01141 0.08962 16 1PZ -0.22871 -0.01028 0.05706 0.17359 17 5 C 1S -0.29823 0.01266 0.01765 0.06275 18 1PX -0.06788 -0.01018 0.03861 0.19789 19 1PY 0.24349 0.02368 -0.01511 -0.05221 20 1PZ 0.12828 0.01392 -0.02879 -0.26126 21 6 C 1S -0.29816 -0.01262 0.01762 -0.06277 22 1PX -0.06828 0.01044 0.03848 -0.19806 23 1PY -0.24340 0.02370 0.01492 -0.05194 24 1PZ 0.12814 -0.01408 -0.02857 0.26125 25 7 H 1S 0.04093 -0.27016 0.33219 0.05587 26 8 H 1S 0.04089 0.27203 0.33059 -0.05603 27 9 H 1S 0.04576 -0.42528 0.37539 -0.05681 28 10 H 1S -0.19916 0.02409 -0.06163 0.10422 29 11 H 1S 0.17201 -0.01635 -0.12831 0.38446 30 12 H 1S 0.17196 0.01560 -0.12855 -0.38433 31 13 H 1S -0.19921 -0.02458 -0.06161 -0.10417 32 14 H 1S 0.39644 0.01082 -0.05153 -0.28372 33 15 H 1S 0.39632 -0.01105 -0.05129 0.28376 34 16 H 1S 0.04565 0.42733 0.37307 0.05664 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12397 2 1PX -0.03116 0.98522 3 1PY 0.03052 0.00302 1.08814 4 1PZ 0.03544 -0.02442 -0.04791 1.07116 5 2 C 1S 0.01371 -0.10897 -0.04813 -0.06671 1.11902 6 1PX 0.13450 -0.39986 -0.14869 -0.22211 -0.01108 7 1PY 0.01931 -0.08545 -0.01713 -0.04975 0.05838 8 1PZ 0.04802 -0.17383 -0.05781 -0.09434 -0.00610 9 3 C 1S -0.00427 -0.00868 0.00409 -0.01256 0.30557 10 1PX -0.03245 0.00870 0.00739 -0.01817 0.07436 11 1PY 0.00094 0.02249 0.01015 0.01457 0.49427 12 1PZ -0.01399 0.00305 0.00282 -0.00979 0.03014 13 4 C 1S -0.03375 0.04140 0.02942 0.01851 -0.00427 14 1PX 0.04136 -0.22929 -0.07201 -0.12801 -0.00869 15 1PY -0.02949 0.07244 0.02695 0.04471 -0.00407 16 1PZ 0.01849 -0.12794 -0.04445 -0.11513 -0.01254 17 5 C 1S -0.00277 -0.00240 0.01311 -0.00890 -0.00625 18 1PX -0.00709 0.00220 0.01878 -0.01477 0.03931 19 1PY -0.00748 -0.02564 0.01553 0.00070 -0.00582 20 1PZ -0.01580 -0.02080 0.00116 -0.01489 0.02947 21 6 C 1S 0.29854 0.33384 -0.25635 -0.27033 -0.00181 22 1PX -0.36391 0.19679 0.34383 0.51657 0.02102 23 1PY 0.23913 0.30635 -0.06703 -0.18116 0.00427 24 1PZ 0.25175 0.62762 -0.12824 0.07707 0.02368 25 7 H 1S 0.00896 -0.03438 -0.01413 -0.02080 -0.00971 26 8 H 1S -0.00043 -0.02492 -0.00037 -0.01255 0.55474 27 9 H 1S 0.00667 -0.01389 -0.00271 -0.01079 0.55445 28 10 H 1S 0.55288 -0.07209 0.80680 -0.10550 -0.00498 29 11 H 1S 0.55216 -0.24727 -0.30644 0.70758 0.00532 30 12 H 1S 0.00452 -0.00087 -0.01640 0.00242 -0.00851 31 13 H 1S 0.01343 -0.01323 -0.00995 -0.00218 0.00903 32 14 H 1S 0.03982 0.05910 -0.02672 -0.01999 0.00346 33 15 H 1S -0.01270 -0.01420 0.00703 0.02011 0.00420 34 16 H 1S 0.00882 -0.03342 -0.01338 -0.01843 -0.00745 6 7 8 9 10 6 1PX 1.02283 7 1PY -0.00967 1.02277 8 1PZ -0.03903 -0.00810 1.11571 9 3 C 1S 0.07354 -0.49438 0.03040 1.11901 10 1PX 0.66172 0.05069 0.22473 -0.01117 1.02287 11 1PY -0.05285 -0.64642 -0.02008 -0.05837 0.00965 12 1PZ 0.22475 0.02010 0.19352 -0.00606 -0.03899 13 4 C 1S -0.03245 -0.00089 -0.01398 0.01372 0.13451 14 1PX 0.00863 -0.02250 0.00302 -0.10895 -0.39959 15 1PY -0.00737 0.01020 -0.00282 0.04834 0.14937 16 1PZ -0.01819 -0.01454 -0.00980 -0.06668 -0.22189 17 5 C 1S -0.01329 -0.00011 -0.00548 -0.00181 -0.00221 18 1PX 0.21619 0.02913 0.08629 0.02102 -0.00769 19 1PY -0.02341 -0.00579 -0.01117 -0.00431 -0.00047 20 1PZ 0.17256 0.02448 0.06741 0.02367 -0.01322 21 6 C 1S -0.00221 -0.00068 0.00572 -0.00624 -0.01330 22 1PX -0.00768 0.02389 0.00272 0.03932 0.21611 23 1PY 0.00049 0.00597 0.00784 0.00575 0.02299 24 1PZ -0.01320 0.02097 0.00325 0.02948 0.17253 25 7 H 1S -0.01900 0.01502 -0.01897 0.55474 -0.38414 26 8 H 1S -0.38346 0.39909 0.59508 -0.00971 -0.01902 27 9 H 1S 0.14479 0.39623 -0.69519 -0.00744 -0.01684 28 10 H 1S -0.00257 0.00106 -0.00026 0.00903 -0.00541 29 11 H 1S 0.02227 -0.00137 0.01238 -0.00851 -0.05383 30 12 H 1S -0.05385 -0.00730 -0.01925 0.00531 0.02225 31 13 H 1S -0.00546 -0.01366 -0.00214 -0.00498 -0.00256 32 14 H 1S 0.00329 0.00006 0.00160 0.00421 0.02531 33 15 H 1S 0.02528 0.00140 0.00860 0.00346 0.00329 34 16 H 1S -0.01683 0.01204 0.00264 0.55445 0.14398 11 12 13 14 15 11 1PY 1.02274 12 1PZ 0.00821 1.11573 13 4 C 1S -0.01953 0.04803 1.12398 14 1PX 0.08608 -0.17373 -0.03120 0.98516 15 1PY -0.01751 0.05808 -0.03047 -0.00284 1.08812 16 1PZ 0.05006 -0.09424 0.03544 -0.02434 0.04795 17 5 C 1S 0.00068 0.00571 0.29853 0.33421 0.25586 18 1PX -0.02388 0.00271 -0.36429 0.19594 -0.34438 19 1PY 0.00601 -0.00784 -0.23856 -0.30688 -0.06601 20 1PZ -0.02095 0.00324 0.25174 0.62773 0.12722 21 6 C 1S 0.00013 -0.00548 -0.00276 -0.00243 -0.01311 22 1PX -0.02948 0.08626 -0.00708 0.00222 -0.01874 23 1PY -0.00577 0.01101 0.00749 0.02567 0.01552 24 1PZ -0.02475 0.06740 -0.01581 -0.02078 -0.00112 25 7 H 1S -0.39811 0.59530 -0.00044 -0.02489 0.00042 26 8 H 1S -0.01500 -0.01895 0.00897 -0.03439 0.01421 27 9 H 1S -0.01201 0.00266 0.00881 -0.03337 0.01343 28 10 H 1S 0.01367 -0.00214 0.01343 -0.01321 0.00997 29 11 H 1S 0.00738 -0.01923 0.00452 -0.00084 0.01641 30 12 H 1S 0.00133 0.01236 0.55216 -0.24652 0.30668 31 13 H 1S -0.00106 -0.00024 0.55287 -0.07343 -0.80667 32 14 H 1S -0.00144 0.00860 -0.01270 -0.01420 -0.00701 33 15 H 1S -0.00007 0.00160 0.03982 0.05911 0.02664 34 16 H 1S -0.39681 -0.69502 0.00667 -0.01391 0.00273 16 17 18 19 20 16 1PZ 1.07116 17 5 C 1S -0.27035 1.10057 18 1PX 0.51675 0.05276 1.00953 19 1PY 0.18034 -0.02903 -0.02695 0.99313 20 1PZ 0.07684 -0.03461 -0.00520 0.02304 1.05071 21 6 C 1S -0.00891 0.28491 0.01699 0.48755 0.03093 22 1PX -0.01477 0.01617 0.36974 0.01270 0.24236 23 1PY -0.00068 -0.48759 -0.01447 -0.64804 -0.01682 24 1PZ -0.01488 0.03084 0.24246 0.01622 0.31147 25 7 H 1S -0.01252 0.00802 0.03159 -0.00798 0.03351 26 8 H 1S -0.02080 0.00204 -0.00864 0.00213 -0.00718 27 9 H 1S -0.01840 0.00161 -0.00247 -0.00098 -0.00104 28 10 H 1S -0.00218 0.04892 0.00314 0.06704 0.00972 29 11 H 1S 0.00243 -0.01653 -0.03883 -0.01705 -0.03439 30 12 H 1S 0.70774 0.00167 0.02994 0.00604 0.00068 31 13 H 1S -0.10566 -0.01343 0.01604 0.00250 -0.00266 32 14 H 1S 0.02011 0.56720 0.42516 -0.38037 -0.56418 33 15 H 1S -0.02003 -0.01954 -0.00767 -0.01994 -0.01000 34 16 H 1S -0.01082 0.00072 0.02825 -0.00432 0.02080 21 22 23 24 25 21 6 C 1S 1.10056 22 1PX 0.05281 1.00959 23 1PY 0.02895 0.02692 0.99304 24 1PZ -0.03460 -0.00527 -0.02304 1.05068 25 7 H 1S 0.00203 -0.00865 -0.00211 -0.00719 0.86255 26 8 H 1S 0.00801 0.03162 0.00792 0.03353 -0.02605 27 9 H 1S 0.00072 0.02822 0.00426 0.02077 0.07692 28 10 H 1S -0.01343 0.01603 -0.00253 -0.00266 -0.00197 29 11 H 1S 0.00167 0.02992 -0.00610 0.00068 0.00585 30 12 H 1S -0.01653 -0.03879 0.01712 -0.03439 0.00610 31 13 H 1S 0.04892 0.00302 -0.06705 0.00970 0.00680 32 14 H 1S -0.01954 -0.00765 0.01995 -0.01001 0.00014 33 15 H 1S 0.56720 0.42592 0.37977 -0.56402 0.00247 34 16 H 1S 0.00161 -0.00247 0.00099 -0.00103 -0.01060 26 27 28 29 30 26 8 H 1S 0.86255 27 9 H 1S -0.01060 0.85614 28 10 H 1S 0.00681 0.00619 0.86534 29 11 H 1S 0.00611 0.00105 -0.00634 0.85079 30 12 H 1S 0.00584 0.00253 0.00060 0.04884 0.85080 31 13 H 1S -0.00197 -0.00232 0.00219 0.00060 -0.00635 32 14 H 1S 0.00247 0.00308 -0.01274 0.00759 0.07758 33 15 H 1S 0.00015 0.00670 -0.01991 0.07759 0.00759 34 16 H 1S 0.07691 -0.02616 -0.00233 0.00253 0.00104 31 32 33 34 31 13 H 1S 0.86534 32 14 H 1S -0.01991 0.86249 33 15 H 1S -0.01274 -0.01510 0.86250 34 16 H 1S 0.00619 0.00670 0.00308 0.85614 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12397 2 1PX 0.00000 0.98522 3 1PY 0.00000 0.00000 1.08814 4 1PZ 0.00000 0.00000 0.00000 1.07116 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.11902 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 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 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 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 1PX 1.02283 7 1PY 0.00000 1.02277 8 1PZ 0.00000 0.00000 1.11571 9 3 C 1S 0.00000 0.00000 0.00000 1.11901 10 1PX 0.00000 0.00000 0.00000 0.00000 1.02287 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 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 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 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 1PY 1.02274 12 1PZ 0.00000 1.11573 13 4 C 1S 0.00000 0.00000 1.12398 14 1PX 0.00000 0.00000 0.00000 0.98516 15 1PY 0.00000 0.00000 0.00000 0.00000 1.08812 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 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 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 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 1PZ 1.07116 17 5 C 1S 0.00000 1.10057 18 1PX 0.00000 0.00000 1.00953 19 1PY 0.00000 0.00000 0.00000 0.99313 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.05071 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 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 6 C 1S 1.10056 22 1PX 0.00000 1.00959 23 1PY 0.00000 0.00000 0.99304 24 1PZ 0.00000 0.00000 0.00000 1.05068 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.86255 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 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 8 H 1S 0.86255 27 9 H 1S 0.00000 0.85614 28 10 H 1S 0.00000 0.00000 0.86534 29 11 H 1S 0.00000 0.00000 0.00000 0.85079 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.85080 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 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 13 H 1S 0.86534 32 14 H 1S 0.00000 0.86249 33 15 H 1S 0.00000 0.00000 0.86250 34 16 H 1S 0.00000 0.00000 0.00000 0.85614 Gross orbital populations: 1 1 1 C 1S 1.12397 2 1PX 0.98522 3 1PY 1.08814 4 1PZ 1.07116 5 2 C 1S 1.11902 6 1PX 1.02283 7 1PY 1.02277 8 1PZ 1.11571 9 3 C 1S 1.11901 10 1PX 1.02287 11 1PY 1.02274 12 1PZ 1.11573 13 4 C 1S 1.12398 14 1PX 0.98516 15 1PY 1.08812 16 1PZ 1.07116 17 5 C 1S 1.10057 18 1PX 1.00953 19 1PY 0.99313 20 1PZ 1.05071 21 6 C 1S 1.10056 22 1PX 1.00959 23 1PY 0.99304 24 1PZ 1.05068 25 7 H 1S 0.86255 26 8 H 1S 0.86255 27 9 H 1S 0.85614 28 10 H 1S 0.86534 29 11 H 1S 0.85079 30 12 H 1S 0.85080 31 13 H 1S 0.86534 32 14 H 1S 0.86249 33 15 H 1S 0.86250 34 16 H 1S 0.85614 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268483 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.280319 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.280352 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.268425 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.153931 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153869 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 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 H 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 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 C 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 0.862550 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862546 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856139 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865335 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.850786 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850797 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 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 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 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 H 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 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.865340 0.000000 0.000000 0.000000 14 H 0.000000 0.862494 0.000000 0.000000 15 H 0.000000 0.000000 0.862498 0.000000 16 H 0.000000 0.000000 0.000000 0.856135 Mulliken charges: 1 1 C -0.268483 2 C -0.280319 3 C -0.280352 4 C -0.268425 5 C -0.153931 6 C -0.153869 7 H 0.137450 8 H 0.137454 9 H 0.143861 10 H 0.134665 11 H 0.149214 12 H 0.149203 13 H 0.134660 14 H 0.137506 15 H 0.137502 16 H 0.143865 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015395 2 C 0.000996 3 C 0.000962 4 C 0.015438 5 C -0.016425 6 C -0.016367 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5316 Y= 0.0004 Z= 0.1478 Tot= 0.5518 N-N= 1.440470666187D+02 E-N=-2.461440653586D+02 KE=-2.102705576004D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057664 -1.075209 2 O -0.952667 -0.971430 3 O -0.926214 -0.941258 4 O -0.805967 -0.818326 5 O -0.751847 -0.777569 6 O -0.656493 -0.680201 7 O -0.619265 -0.613091 8 O -0.588265 -0.586495 9 O -0.530480 -0.499584 10 O -0.512342 -0.489802 11 O -0.501747 -0.505150 12 O -0.462275 -0.453808 13 O -0.461053 -0.480597 14 O -0.440232 -0.447719 15 O -0.429252 -0.457702 16 O -0.327549 -0.360856 17 O -0.325334 -0.354729 18 V 0.017315 -0.260071 19 V 0.030666 -0.254561 20 V 0.098258 -0.218326 21 V 0.184946 -0.168039 22 V 0.193654 -0.188132 23 V 0.209693 -0.151707 24 V 0.210100 -0.237060 25 V 0.216290 -0.211604 26 V 0.218224 -0.178900 27 V 0.224917 -0.243697 28 V 0.229010 -0.244547 29 V 0.234951 -0.245865 30 V 0.238251 -0.189012 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=-2.102705576004D+01 1|1| IMPERIAL COLLEGE-CHWS-274|FTS|RPM6|ZDO|C6H10|KH1015|09-Mar-2018|0 ||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=u ltrafine pop=full gfprint||Title Card Required||0,1|C,0.3873495724,1.4 103603739,0.5056807251|C,-1.4562254959,0.6903987552,-0.2394631134|C,-1 .4559106767,-0.6913725017,-0.2392055761|C,0.3882020738,-1.4101564971,0 .5054404017|C,1.26039301,-0.7050942437,-0.2982883217|C,1.2600560262,0. 7060014326,-0.298078656|H,-1.9753783097,-1.2474184165,0.5311259231|H,- 1.9759213158,1.2465538159,0.5306317731|H,-1.3019036552,1.2425182159,-1 .1586730716|H,0.2723371094,2.4807708603,0.3982579042|H,0.0814704202,1. 0400382682,1.4791894793|H,0.0825257451,-1.0403407012,1.4792126215|H,0. 2737395237,-2.4805940632,0.3976641131|H,1.8388194582,-1.2221290166,-1. 0634527492|H,1.8384123749,1.2235596228,-1.0629417672|H,-1.3015228605,- 1.2437729048,-1.158239686||Version=EM64W-G09RevD.01|State=1-A|HF=0.112 8602|RMSD=7.526e-009|RMSF=1.228e-005|Dipole=-0.2085396,-0.0000834,0.06 02742|PG=C01 [X(C6H10)]||@ TWO ROADS DIVERGED IN A WOOD, AND I-- I TOOK THE ONE LESS TRAVELED BY, AND THAT HAS MADE ALL THE DIFFERENCE. -- ROBERT FROST Job cpu time: 0 days 0 hours 0 minutes 18.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 09 14:23:49 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kh1015\Desktop\Imperial\Computational\Y3 TS\Exercise 1\Cyclohexene Fragment TS.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.3873495724,1.4103603739,0.5056807251 C,0,-1.4562254959,0.6903987552,-0.2394631134 C,0,-1.4559106767,-0.6913725017,-0.2392055761 C,0,0.3882020738,-1.4101564971,0.5054404017 C,0,1.26039301,-0.7050942437,-0.2982883217 C,0,1.2600560262,0.7060014326,-0.298078656 H,0,-1.9753783097,-1.2474184165,0.5311259231 H,0,-1.9759213158,1.2465538159,0.5306317731 H,0,-1.3019036552,1.2425182159,-1.1586730716 H,0,0.2723371094,2.4807708603,0.3982579042 H,0,0.0814704202,1.0400382682,1.4791894793 H,0,0.0825257451,-1.0403407012,1.4792126215 H,0,0.2737395237,-2.4805940632,0.3976641131 H,0,1.8388194582,-1.2221290166,-1.0634527492 H,0,1.8384123749,1.2235596228,-1.0629417672 H,0,-1.3015228605,-1.2437729048,-1.158239686 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1148 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3798 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.0819 calculate D2E/DX2 analytically ! ! R4 R(1,11) 1.0856 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3818 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0828 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.0833 calculate D2E/DX2 analytically ! ! R8 R(2,11) 2.3325 calculate D2E/DX2 analytically ! ! R9 R(3,4) 2.1147 calculate D2E/DX2 analytically ! ! R10 R(3,7) 1.0828 calculate D2E/DX2 analytically ! ! R11 R(3,12) 2.3327 calculate D2E/DX2 analytically ! ! R12 R(3,16) 1.0833 calculate D2E/DX2 analytically ! ! R13 R(4,5) 1.3798 calculate D2E/DX2 analytically ! ! R14 R(4,12) 1.0856 calculate D2E/DX2 analytically ! ! R15 R(4,13) 1.0819 calculate D2E/DX2 analytically ! ! R16 R(5,6) 1.4111 calculate D2E/DX2 analytically ! ! R17 R(5,14) 1.0897 calculate D2E/DX2 analytically ! ! R18 R(6,15) 1.0897 calculate D2E/DX2 analytically ! ! R19 R(8,11) 2.2749 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 99.9238 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 102.0734 calculate D2E/DX2 analytically ! ! A3 A(6,1,10) 120.9613 calculate D2E/DX2 analytically ! ! A4 A(6,1,11) 121.768 calculate D2E/DX2 analytically ! ! A5 A(10,1,11) 113.3656 calculate D2E/DX2 analytically ! ! A6 A(1,2,3) 109.8876 calculate D2E/DX2 analytically ! ! A7 A(1,2,8) 89.5961 calculate D2E/DX2 analytically ! ! A8 A(1,2,9) 90.0734 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 120.9044 calculate D2E/DX2 analytically ! ! A10 A(3,2,9) 120.649 calculate D2E/DX2 analytically ! ! A11 A(3,2,11) 98.6044 calculate D2E/DX2 analytically ! ! A12 A(8,2,9) 114.209 calculate D2E/DX2 analytically ! ! A13 A(9,2,11) 117.0584 calculate D2E/DX2 analytically ! ! A14 A(2,3,4) 109.8869 calculate D2E/DX2 analytically ! ! A15 A(2,3,7) 120.9007 calculate D2E/DX2 analytically ! ! A16 A(2,3,12) 98.6203 calculate D2E/DX2 analytically ! ! A17 A(2,3,16) 120.6494 calculate D2E/DX2 analytically ! ! A18 A(4,3,7) 89.616 calculate D2E/DX2 analytically ! ! A19 A(4,3,16) 90.0648 calculate D2E/DX2 analytically ! ! A20 A(7,3,12) 73.4705 calculate D2E/DX2 analytically ! ! A21 A(7,3,16) 114.2081 calculate D2E/DX2 analytically ! ! A22 A(12,3,16) 117.0438 calculate D2E/DX2 analytically ! ! A23 A(3,4,5) 99.9295 calculate D2E/DX2 analytically ! ! A24 A(3,4,13) 102.0612 calculate D2E/DX2 analytically ! ! A25 A(5,4,12) 121.7649 calculate D2E/DX2 analytically ! ! A26 A(5,4,13) 120.9586 calculate D2E/DX2 analytically ! ! A27 A(12,4,13) 113.3671 calculate D2E/DX2 analytically ! ! A28 A(4,5,6) 120.7142 calculate D2E/DX2 analytically ! ! A29 A(4,5,14) 120.1403 calculate D2E/DX2 analytically ! ! A30 A(6,5,14) 118.3411 calculate D2E/DX2 analytically ! ! A31 A(1,6,5) 120.7123 calculate D2E/DX2 analytically ! ! A32 A(1,6,15) 120.1413 calculate D2E/DX2 analytically ! ! A33 A(5,6,15) 118.3422 calculate D2E/DX2 analytically ! ! A34 A(1,11,8) 81.3693 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 52.0887 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 175.0208 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,9) -70.7701 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,3) 176.9443 calculate D2E/DX2 analytically ! ! D5 D(10,1,2,8) -60.1237 calculate D2E/DX2 analytically ! ! D6 D(10,1,2,9) 54.0854 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -59.6193 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,15) 109.9416 calculate D2E/DX2 analytically ! ! D9 D(10,1,6,5) -170.265 calculate D2E/DX2 analytically ! ! D10 D(10,1,6,15) -0.7041 calculate D2E/DX2 analytically ! ! D11 D(11,1,6,5) 33.4568 calculate D2E/DX2 analytically ! ! D12 D(11,1,6,15) -156.9822 calculate D2E/DX2 analytically ! ! D13 D(6,1,11,8) -122.7301 calculate D2E/DX2 analytically ! ! D14 D(10,1,11,8) 79.3432 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) -0.0227 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,7) 101.9939 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,12) 26.1539 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,16) -102.4822 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) -102.0164 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,7) 0.0003 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,12) -75.8398 calculate D2E/DX2 analytically ! ! D22 D(8,2,3,16) 155.5241 calculate D2E/DX2 analytically ! ! D23 D(9,2,3,4) 102.4479 calculate D2E/DX2 analytically ! ! D24 D(9,2,3,7) -155.5354 calculate D2E/DX2 analytically ! ! D25 D(9,2,3,12) 128.6246 calculate D2E/DX2 analytically ! ! D26 D(9,2,3,16) -0.0116 calculate D2E/DX2 analytically ! ! D27 D(11,2,3,4) -26.1934 calculate D2E/DX2 analytically ! ! D28 D(11,2,3,7) 75.8232 calculate D2E/DX2 analytically ! ! D29 D(11,2,3,12) -0.0168 calculate D2E/DX2 analytically ! ! D30 D(11,2,3,16) -128.6529 calculate D2E/DX2 analytically ! ! D31 D(8,2,11,1) -123.3386 calculate D2E/DX2 analytically ! ! D32 D(2,3,4,5) -52.0517 calculate D2E/DX2 analytically ! ! D33 D(2,3,4,13) -176.9022 calculate D2E/DX2 analytically ! ! D34 D(7,3,4,5) -174.9881 calculate D2E/DX2 analytically ! ! D35 D(7,3,4,13) 60.1615 calculate D2E/DX2 analytically ! ! D36 D(16,3,4,5) 70.8037 calculate D2E/DX2 analytically ! ! D37 D(16,3,4,13) -54.0467 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,6) 59.6316 calculate D2E/DX2 analytically ! ! D39 D(3,4,5,14) -109.9277 calculate D2E/DX2 analytically ! ! D40 D(12,4,5,6) -33.4688 calculate D2E/DX2 analytically ! ! D41 D(12,4,5,14) 156.9718 calculate D2E/DX2 analytically ! ! D42 D(13,4,5,6) 170.2652 calculate D2E/DX2 analytically ! ! D43 D(13,4,5,14) 0.7058 calculate D2E/DX2 analytically ! ! D44 D(4,5,6,1) -0.0122 calculate D2E/DX2 analytically ! ! D45 D(4,5,6,15) -169.7571 calculate D2E/DX2 analytically ! ! D46 D(14,5,6,1) 169.7311 calculate D2E/DX2 analytically ! ! D47 D(14,5,6,15) -0.0138 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.387350 1.410360 0.505681 2 6 0 -1.456225 0.690399 -0.239463 3 6 0 -1.455911 -0.691373 -0.239206 4 6 0 0.388202 -1.410156 0.505440 5 6 0 1.260393 -0.705094 -0.298288 6 6 0 1.260056 0.706001 -0.298079 7 1 0 -1.975378 -1.247418 0.531126 8 1 0 -1.975921 1.246554 0.530632 9 1 0 -1.301904 1.242518 -1.158673 10 1 0 0.272337 2.480771 0.398258 11 1 0 0.081470 1.040038 1.479189 12 1 0 0.082526 -1.040341 1.479213 13 1 0 0.273740 -2.480594 0.397664 14 1 0 1.838819 -1.222129 -1.063453 15 1 0 1.838412 1.223560 -1.062942 16 1 0 -1.301523 -1.243773 -1.158240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.114794 0.000000 3 C 2.893051 1.381771 0.000000 4 C 2.820517 2.892944 2.114687 0.000000 5 C 2.425638 3.054648 2.716981 1.379786 0.000000 6 C 1.379771 2.716959 3.054930 2.425674 1.411096 7 H 3.556251 2.149061 1.082795 2.369315 3.384119 8 H 2.369072 1.082792 2.149097 3.556378 3.869079 9 H 2.377356 1.083327 2.146875 3.558429 3.331489 10 H 1.081918 2.569056 3.668200 3.894127 3.407516 11 H 1.085550 2.332493 2.883436 2.654379 2.755862 12 H 2.654547 2.883931 2.332708 1.085557 2.158534 13 H 3.894111 3.667957 2.568775 1.081921 2.147146 14 H 3.391009 3.897954 3.437489 2.145011 1.089669 15 H 2.145007 3.437589 3.898470 3.391076 2.153719 16 H 3.558840 2.146882 1.083331 2.377117 2.755559 6 7 8 9 10 6 C 0.000000 7 H 3.869298 0.000000 8 H 3.383860 2.493972 0.000000 9 H 2.755378 3.083630 1.818809 0.000000 10 H 2.147156 4.355373 2.568167 2.536836 0.000000 11 H 2.158547 3.218992 2.274922 2.985472 1.811230 12 H 2.755912 2.275240 3.219767 3.753203 3.688186 13 H 3.407531 2.568475 4.355489 4.332021 4.961365 14 H 2.153706 4.134178 4.815366 3.993456 4.278076 15 H 1.089669 4.815785 4.133902 3.141832 2.483601 16 H 3.332144 1.818805 3.083639 2.486291 4.332660 11 12 13 14 15 11 H 0.000000 12 H 2.080379 0.000000 13 H 3.688023 1.811254 0.000000 14 H 3.830236 3.095604 2.483560 0.000000 15 H 3.095635 3.830265 4.278122 2.445689 0.000000 16 H 3.752932 2.985487 2.536142 3.141847 3.994497 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 0.380724 1.409974 0.509753 2 6 0 -1.455898 0.691966 -0.254208 3 6 0 -1.457086 -0.689805 -0.253875 4 6 0 0.378517 -1.410542 0.509669 5 6 0 1.259664 -0.706477 -0.285116 6 6 0 1.260857 0.704618 -0.284984 7 1 0 -1.985025 -1.245237 0.511121 8 1 0 -1.982855 1.248734 0.510491 9 1 0 -1.291564 1.243859 -1.171818 10 1 0 0.267981 2.480502 0.401100 11 1 0 0.064482 1.040046 1.480095 12 1 0 0.063278 -1.040333 1.480238 13 1 0 0.264003 -2.480861 0.400781 14 1 0 1.845340 -1.224188 -1.044285 15 1 0 1.847583 1.221499 -1.043906 16 1 0 -1.293887 -1.242431 -1.171250 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991901 3.8661363 2.4556164 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.719464192497 2.664465480189 0.963292756020 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 C2 Shell 2 SP 6 bf 5 - 8 -2.751248696700 1.307626727794 -0.480384369692 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 C3 Shell 3 SP 6 bf 9 - 12 -2.753493703782 -1.303541598172 -0.479754578978 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 C4 Shell 4 SP 6 bf 13 - 16 0.715293044268 -2.665537587372 0.963134884241 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 C5 Shell 5 SP 6 bf 17 - 20 2.380419856433 -1.335048867604 -0.538790639227 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 C6 Shell 6 SP 6 bf 21 - 24 2.382674095826 1.331534648843 -0.538540928247 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 25 - 25 -3.751152938318 -2.353157697499 0.965879099468 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 H8 Shell 8 S 6 bf 26 - 26 -3.747052690426 2.359765074767 0.964687471346 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 H9 Shell 9 S 6 bf 27 - 27 -2.440703092320 2.350553753647 -2.214414212179 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 28 - 28 0.506410240443 4.687469878039 0.757970084288 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 H11 Shell 11 S 6 bf 29 - 29 0.121853366623 1.965402763006 2.796973806939 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 H12 Shell 12 S 6 bf 30 - 30 0.119578879808 -1.965943580560 2.797244307947 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 31 - 31 0.498892798286 -4.688148481358 0.757367270226 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 H14 Shell 14 S 6 bf 32 - 32 3.487187532175 -2.313380464217 -1.973412190313 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 H15 Shell 15 S 6 bf 33 - 33 3.491426095854 2.308299436531 -1.972697072875 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 -2.445092923377 -2.347853504427 -2.213341309546 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 144.0470666187 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: "\\icnas1.cc.ic.ac.uk\kh1015\Desktop\Imperial\Computational\Y3 TS\Exercise 1\Cyclohexene Fragment TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.112860196104 A.U. after 2 cycles NFock= 1 Conv=0.26D-08 -V/T= 1.0054 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 electric field. with respect to dipole field. 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= 51 RMS=3.53D-01 Max=3.92D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.29D-02 Max=2.20D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=4.89D-03 Max=3.27D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.42D-04 Max=8.91D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.67D-04 Max=1.21D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.69D-05 Max=1.10D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.45D-06 Max=1.11D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=3.50D-07 Max=1.95D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 19 RMS=4.12D-08 Max=2.69D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=5.95D-09 Max=6.40D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 54.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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 -0.46228 -0.46105 -0.44023 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01732 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 0.34937 -0.08936 -0.47056 0.36870 0.04133 2 1PX 0.04139 -0.11782 -0.05602 -0.05843 0.16479 3 1PY -0.09849 0.03991 -0.01108 0.08498 -0.02319 4 1PZ -0.05784 0.03549 0.05755 0.12102 -0.05070 5 2 C 1S 0.27705 0.50615 -0.11942 -0.12807 -0.40898 6 1PX 0.04588 -0.04496 -0.03288 0.05744 0.03668 7 1PY -0.06289 -0.14398 -0.08513 0.08311 -0.27846 8 1PZ 0.01259 -0.00506 -0.01093 0.06220 0.00324 9 3 C 1S 0.27704 0.50618 0.11931 -0.12802 0.40900 10 1PX 0.04599 -0.04471 0.03277 0.05732 -0.03719 11 1PY 0.06282 0.14404 -0.08521 -0.08321 -0.27839 12 1PZ 0.01255 -0.00512 0.01093 0.06221 -0.00313 13 4 C 1S 0.34935 -0.08925 0.47060 0.36866 -0.04135 14 1PX 0.04153 -0.11787 0.05602 -0.05854 -0.16481 15 1PY 0.09842 -0.03973 -0.01117 -0.08489 -0.02296 16 1PZ -0.05784 0.03547 -0.05757 0.12102 0.05070 17 5 C 1S 0.42076 -0.30401 0.28787 -0.26961 -0.18320 18 1PX -0.08912 -0.01592 -0.08327 -0.15005 -0.01590 19 1PY 0.06859 -0.06946 -0.20459 -0.20382 0.12117 20 1PZ 0.05900 -0.01161 0.06469 0.17736 -0.00870 21 6 C 1S 0.42077 -0.30409 -0.28780 -0.26959 0.18324 22 1PX -0.08925 -0.01578 0.08295 -0.14974 0.01615 23 1PY -0.06844 0.06944 -0.20472 0.20406 0.12114 24 1PZ 0.05898 -0.01161 -0.06469 0.17738 0.00871 25 7 H 1S 0.11321 0.21069 0.07930 -0.01905 0.28970 26 8 H 1S 0.11322 0.21067 -0.07938 -0.01905 -0.28970 27 9 H 1S 0.11893 0.19661 -0.08209 -0.05946 -0.27193 28 10 H 1S 0.12145 -0.01631 -0.22679 0.21653 -0.00734 29 11 H 1S 0.16155 -0.00773 -0.17524 0.23630 -0.03401 30 12 H 1S 0.16154 -0.00772 0.17525 0.23629 0.03397 31 13 H 1S 0.12145 -0.01625 0.22682 0.21650 0.00735 32 14 H 1S 0.13872 -0.12362 0.13520 -0.18305 -0.11910 33 15 H 1S 0.13872 -0.12366 -0.13517 -0.18304 0.11914 34 16 H 1S 0.11892 0.19664 0.08207 -0.05941 0.27195 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 0.23980 0.06013 -0.00928 -0.00421 -0.02875 2 1PX -0.14986 0.01582 -0.08309 -0.24097 0.00978 3 1PY 0.11927 0.34623 0.09882 0.04830 -0.04929 4 1PZ 0.25300 -0.15531 0.15875 0.30675 -0.14785 5 2 C 1S -0.14383 0.01038 -0.00304 -0.02076 -0.02206 6 1PX 0.03172 -0.00551 -0.20018 0.11008 -0.11519 7 1PY -0.09371 0.09568 0.04495 0.19069 0.56149 8 1PZ 0.04980 -0.13631 0.42614 -0.22203 0.02982 9 3 C 1S 0.14381 0.01034 -0.00306 -0.02076 -0.02207 10 1PX -0.03194 -0.00566 -0.20022 0.10974 -0.11618 11 1PY -0.09364 -0.09571 -0.04439 -0.19100 -0.56128 12 1PZ -0.04964 -0.13631 0.42617 -0.22197 0.03003 13 4 C 1S -0.23982 0.06009 -0.00919 -0.00425 -0.02881 14 1PX 0.14996 0.01523 -0.08317 -0.24098 0.00974 15 1PY 0.11908 -0.34622 -0.09869 -0.04801 0.04878 16 1PZ -0.25301 -0.15541 0.15885 0.30676 -0.14793 17 5 C 1S 0.28061 0.00138 0.02504 -0.01990 0.01975 18 1PX 0.07031 0.12997 0.20768 0.18669 -0.14015 19 1PY -0.16665 -0.29734 0.03784 0.28597 0.05535 20 1PZ -0.11744 -0.23167 -0.13231 -0.16013 0.07072 21 6 C 1S -0.28058 0.00136 0.02507 -0.01990 0.01980 22 1PX -0.07061 0.13048 0.20766 0.18621 -0.14044 23 1PY -0.16660 0.29714 -0.03814 -0.28625 -0.05515 24 1PZ 0.11736 -0.23158 -0.13237 -0.16014 0.07092 25 7 H 1S 0.07769 -0.02123 0.28215 -0.07457 0.25519 26 8 H 1S -0.07764 -0.02117 0.28216 -0.07454 0.25523 27 9 H 1S -0.12480 0.11914 -0.24208 0.19873 0.17003 28 10 H 1S 0.18743 0.26314 0.05773 0.03526 -0.03409 29 11 H 1S 0.24392 -0.14805 0.10458 0.23685 -0.10522 30 12 H 1S -0.24392 -0.14808 0.10466 0.23681 -0.10540 31 13 H 1S -0.18743 0.26313 0.05774 0.03527 -0.03371 32 14 H 1S 0.25961 0.24392 0.13829 0.04722 -0.10213 33 15 H 1S -0.25960 0.24389 0.13837 0.04720 -0.10231 34 16 H 1S 0.12471 0.11916 -0.24208 0.19875 0.17008 11 12 13 14 15 O O O O O Eigenvalues -- -0.50175 -0.46228 -0.46105 -0.44023 -0.42925 1 1 C 1S -0.05076 -0.00699 0.05269 -0.00576 0.01050 2 1PX -0.08694 0.31278 0.11398 -0.07450 0.10610 3 1PY 0.48476 -0.04671 0.01131 -0.32986 0.05674 4 1PZ -0.11757 0.22649 -0.29454 0.03744 -0.23675 5 2 C 1S -0.02234 0.01007 0.00111 -0.00360 0.00035 6 1PX 0.00012 -0.30323 0.11911 0.16848 -0.15853 7 1PY -0.00321 0.03442 0.00169 0.10848 0.00120 8 1PZ -0.04557 -0.18949 -0.26994 0.04911 0.37572 9 3 C 1S 0.02234 0.01004 -0.00109 -0.00357 -0.00034 10 1PX -0.00040 -0.30327 -0.11923 0.16821 0.15855 11 1PY -0.00382 -0.03398 0.00200 -0.10876 0.00075 12 1PZ 0.04539 -0.18966 0.26985 0.04935 -0.37572 13 4 C 1S 0.05073 -0.00704 -0.05267 -0.00573 -0.01051 14 1PX 0.08795 0.31296 -0.11371 -0.07383 -0.10603 15 1PY 0.48464 0.04586 0.01151 0.32998 0.05714 16 1PZ 0.11761 0.22619 0.29476 0.03729 0.23681 17 5 C 1S 0.06369 0.02307 0.06557 -0.04697 0.02028 18 1PX -0.14278 0.28453 0.25117 -0.04271 0.14714 19 1PY 0.00416 -0.18495 -0.02571 -0.38709 0.00515 20 1PZ 0.20147 0.27620 -0.20667 -0.19830 -0.13770 21 6 C 1S -0.06365 0.02312 -0.06558 -0.04694 -0.02031 22 1PX 0.14283 0.28484 -0.25113 -0.04183 -0.14725 23 1PY 0.00395 0.18441 -0.02511 0.38720 0.00562 24 1PZ -0.20119 0.27630 0.20665 -0.19841 0.13749 25 7 H 1S 0.03509 0.02493 0.20548 0.00891 -0.28238 26 8 H 1S -0.03484 0.02507 -0.20547 0.00875 0.28236 27 9 H 1S 0.02465 0.09162 0.19988 0.03140 -0.27939 28 10 H 1S 0.34731 -0.08498 0.05374 -0.26972 0.06247 29 11 H 1S -0.18672 0.09134 -0.20037 0.15860 -0.18448 30 12 H 1S 0.18665 0.09113 0.20050 0.15842 0.18461 31 13 H 1S -0.34737 -0.08477 -0.05384 -0.26970 -0.06270 32 14 H 1S -0.12701 0.05438 0.27265 0.22240 0.16203 33 15 H 1S 0.12690 0.05444 -0.27254 0.22260 -0.16188 34 16 H 1S -0.02434 0.09178 -0.19982 0.03126 0.27938 16 17 18 19 20 O O V V V Eigenvalues -- -0.32755 -0.32533 0.01732 0.03067 0.09826 1 1 C 1S -0.05771 -0.04421 -0.08128 0.01818 -0.04921 2 1PX 0.46823 0.03325 0.47986 0.03051 0.34798 3 1PY 0.15976 0.03754 0.14423 -0.00638 0.09784 4 1PZ 0.26442 -0.04369 0.28381 0.02171 0.18001 5 2 C 1S 0.02591 0.07498 0.04538 -0.07005 0.05844 6 1PX -0.21582 0.47837 0.21441 -0.48715 0.34848 7 1PY 0.02334 0.09950 0.04201 -0.06986 0.05601 8 1PZ -0.10814 0.18630 0.09098 -0.19699 0.14647 9 3 C 1S -0.02525 0.07522 0.04531 0.07013 -0.05847 10 1PX 0.22002 0.47631 0.21376 0.48724 -0.34845 11 1PY 0.02209 -0.10044 -0.04227 -0.07067 0.05656 12 1PZ 0.10978 0.18532 0.09070 0.19707 -0.14647 13 4 C 1S 0.05732 -0.04474 -0.08127 -0.01825 0.04927 14 1PX -0.46770 0.03724 0.47971 -0.02997 -0.34792 15 1PY 0.16025 -0.03898 -0.14507 -0.00647 0.09850 16 1PZ -0.26459 -0.04133 0.28363 -0.02139 -0.17993 17 5 C 1S 0.00050 0.00638 -0.00427 0.01678 0.05367 18 1PX -0.20509 0.34270 -0.22906 0.34348 0.30374 19 1PY 0.03538 -0.02231 0.04756 -0.00958 -0.00319 20 1PZ -0.25281 0.29770 -0.20917 0.29234 0.29853 21 6 C 1S -0.00044 0.00637 -0.00424 -0.01677 -0.05368 22 1PX 0.20812 0.34079 -0.22876 -0.34369 -0.30365 23 1PY 0.03517 0.02135 -0.04712 -0.00899 -0.00262 24 1PZ 0.25546 0.29555 -0.20895 -0.29265 -0.29859 25 7 H 1S -0.05210 0.01030 0.04855 -0.04302 -0.00081 26 8 H 1S 0.05223 0.00988 0.04854 0.04306 0.00080 27 9 H 1S 0.07576 0.02316 0.04271 0.03127 -0.00193 28 10 H 1S 0.04134 0.00856 0.00710 0.00184 -0.02126 29 11 H 1S -0.00704 -0.09704 0.01195 0.07275 0.01730 30 12 H 1S 0.00617 -0.09707 0.01206 -0.07274 -0.01732 31 13 H 1S -0.04126 0.00889 0.00709 -0.00187 0.02127 32 14 H 1S 0.05370 -0.00686 -0.03354 -0.01102 -0.00103 33 15 H 1S -0.05372 -0.00645 -0.03352 0.01094 0.00101 34 16 H 1S -0.07559 0.02384 0.04278 -0.03126 0.00193 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 -0.03958 -0.14402 0.02916 -0.01881 -0.14538 2 1PX -0.12981 -0.22021 0.00103 -0.00919 -0.10890 3 1PY 0.22603 0.08940 0.00203 0.04000 0.40406 4 1PZ 0.02702 0.31183 0.00551 -0.01828 -0.07994 5 2 C 1S -0.01089 0.00311 -0.20526 -0.02435 -0.01627 6 1PX -0.00020 0.01143 -0.06704 0.17240 -0.00052 7 1PY 0.02358 0.00181 0.62747 -0.02348 -0.01616 8 1PZ -0.00049 -0.00454 -0.02740 -0.39919 0.04774 9 3 C 1S 0.01087 0.00309 0.20508 -0.02554 -0.01620 10 1PX 0.00025 0.01141 0.06920 0.17195 -0.00049 11 1PY 0.02359 -0.00192 0.62752 0.01915 0.01629 12 1PZ 0.00049 -0.00453 0.02464 -0.39941 0.04773 13 4 C 1S 0.03956 -0.14403 -0.02927 -0.01856 -0.14548 14 1PX 0.13021 -0.22031 -0.00110 -0.00921 -0.10972 15 1PY 0.22582 -0.08911 0.00183 -0.04001 -0.40390 16 1PZ -0.02703 0.31192 -0.00556 -0.01834 -0.07988 17 5 C 1S 0.14340 0.07220 -0.00618 0.02410 0.24206 18 1PX 0.05764 -0.29671 0.00657 -0.00118 -0.07248 19 1PY 0.56919 -0.06203 -0.03706 -0.01712 -0.15066 20 1PZ -0.04731 0.29523 0.00636 0.00455 0.06974 21 6 C 1S -0.14340 0.07210 0.00628 0.02413 0.24192 22 1PX -0.05668 -0.29668 -0.00667 -0.00118 -0.07212 23 1PY 0.56927 0.06252 -0.03697 0.01738 0.15075 24 1PZ 0.04740 0.29514 -0.00631 0.00462 0.06966 25 7 H 1S 0.00907 0.00535 0.16674 0.41190 -0.02798 26 8 H 1S -0.00906 0.00539 -0.16417 0.41294 -0.02798 27 9 H 1S -0.00327 -0.00747 -0.16777 -0.36517 0.06340 28 10 H 1S -0.24691 0.04556 -0.02664 -0.02814 -0.29819 29 11 H 1S 0.07523 -0.20585 -0.01949 0.03869 0.28614 30 12 H 1S -0.07519 -0.20589 0.01965 0.03862 0.28607 31 13 H 1S 0.24691 0.04558 0.02652 -0.02836 -0.29814 32 14 H 1S 0.11077 0.31073 -0.01454 -0.02074 -0.16610 33 15 H 1S -0.11078 0.31075 0.01449 -0.02084 -0.16610 34 16 H 1S 0.00329 -0.00749 0.16555 -0.36625 0.06340 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 -0.21344 0.16676 0.39962 0.00831 -0.18666 2 1PX -0.23209 -0.01953 -0.04583 0.01076 0.05057 3 1PY 0.03897 -0.11582 0.14269 0.01539 -0.36984 4 1PZ 0.34133 0.15113 0.14481 0.01119 0.00772 5 2 C 1S -0.00714 0.08906 0.09919 0.47081 -0.02680 6 1PX 0.01918 -0.03852 -0.02243 -0.13194 -0.00494 7 1PY 0.00763 -0.02376 0.06795 -0.03089 0.04028 8 1PZ 0.00281 0.01454 -0.01953 0.06229 0.02911 9 3 C 1S 0.00713 -0.08904 0.09926 -0.47074 0.02682 10 1PX -0.01921 0.03849 -0.02254 0.13192 0.00499 11 1PY 0.00767 -0.02385 -0.06790 -0.03121 0.04024 12 1PZ -0.00269 -0.01452 -0.01961 -0.06233 -0.02910 13 4 C 1S 0.21336 -0.16686 0.39966 -0.00828 0.18654 14 1PX 0.23197 0.01932 -0.04599 -0.01076 -0.05116 15 1PY 0.03850 -0.11581 -0.14276 0.01535 -0.36969 16 1PZ -0.34137 -0.15130 0.14478 -0.01116 -0.00782 17 5 C 1S -0.35223 0.34017 -0.00615 -0.07380 0.15142 18 1PX 0.24861 0.13168 0.05832 -0.04257 -0.07839 19 1PY 0.03095 0.05526 0.03317 0.00478 0.28451 20 1PZ -0.17388 -0.15567 -0.08055 0.07042 0.10166 21 6 C 1S 0.35235 -0.34024 -0.00631 0.07382 -0.15141 22 1PX -0.24865 -0.13164 0.05826 0.04258 0.07889 23 1PY 0.03140 0.05540 -0.03314 0.00473 0.28442 24 1PZ 0.17393 0.15570 -0.08046 -0.07041 -0.10160 25 7 H 1S -0.00317 0.07170 -0.07821 0.40770 0.02318 26 8 H 1S 0.00307 -0.07172 -0.07825 -0.40772 -0.02323 27 9 H 1S 0.00446 -0.03601 -0.10348 -0.25310 0.01885 28 10 H 1S 0.14848 0.00146 -0.38442 -0.00016 0.43432 29 11 H 1S -0.20134 -0.31408 -0.32117 0.00307 0.02471 30 12 H 1S 0.20141 0.31424 -0.32114 -0.00309 -0.02464 31 13 H 1S -0.14860 -0.00140 -0.38453 0.00009 -0.43418 32 14 H 1S 0.04827 -0.39972 -0.05186 0.11430 0.11025 33 15 H 1S -0.04829 0.39981 -0.05173 -0.11430 -0.11028 34 16 H 1S -0.00433 0.03598 -0.10360 0.25299 -0.01884 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24446 0.24461 0.24928 1 1 C 1S 0.09239 0.00153 0.10164 -0.31172 2 1PX 0.12681 0.00449 -0.04626 0.02366 3 1PY 0.14315 -0.02436 -0.01123 0.08965 4 1PZ -0.22866 0.01056 0.05691 -0.17362 5 2 C 1S -0.04518 0.10657 -0.35943 0.06487 6 1PX 0.00374 0.16419 0.05151 0.01038 7 1PY -0.03328 -0.00629 -0.27297 0.01626 8 1PZ 0.00752 -0.45104 0.04882 0.00108 9 3 C 1S -0.04514 -0.10856 -0.35895 -0.06471 10 1PX 0.00383 -0.16386 0.05296 -0.01037 11 1PY 0.03326 -0.00427 0.27288 0.01615 12 1PZ 0.00741 0.45129 0.04616 -0.00112 13 4 C 1S 0.09243 -0.00086 0.10180 0.31162 14 1PX 0.12649 -0.00478 -0.04622 -0.02340 15 1PY -0.14332 -0.02435 0.01141 0.08962 16 1PZ -0.22871 -0.01028 0.05706 0.17359 17 5 C 1S -0.29823 0.01266 0.01765 0.06275 18 1PX -0.06788 -0.01018 0.03861 0.19789 19 1PY 0.24349 0.02368 -0.01511 -0.05221 20 1PZ 0.12828 0.01392 -0.02879 -0.26126 21 6 C 1S -0.29816 -0.01262 0.01762 -0.06277 22 1PX -0.06828 0.01044 0.03848 -0.19806 23 1PY -0.24340 0.02370 0.01492 -0.05194 24 1PZ 0.12814 -0.01408 -0.02857 0.26125 25 7 H 1S 0.04093 -0.27016 0.33219 0.05587 26 8 H 1S 0.04089 0.27203 0.33059 -0.05603 27 9 H 1S 0.04576 -0.42528 0.37539 -0.05681 28 10 H 1S -0.19916 0.02409 -0.06163 0.10422 29 11 H 1S 0.17201 -0.01634 -0.12831 0.38446 30 12 H 1S 0.17196 0.01561 -0.12855 -0.38433 31 13 H 1S -0.19921 -0.02458 -0.06161 -0.10417 32 14 H 1S 0.39644 0.01082 -0.05153 -0.28372 33 15 H 1S 0.39632 -0.01105 -0.05129 0.28376 34 16 H 1S 0.04565 0.42733 0.37307 0.05664 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12397 2 1PX -0.03116 0.98522 3 1PY 0.03052 0.00302 1.08814 4 1PZ 0.03544 -0.02442 -0.04791 1.07116 5 2 C 1S 0.01371 -0.10897 -0.04813 -0.06671 1.11902 6 1PX 0.13450 -0.39986 -0.14869 -0.22211 -0.01108 7 1PY 0.01931 -0.08545 -0.01713 -0.04975 0.05838 8 1PZ 0.04802 -0.17383 -0.05781 -0.09434 -0.00610 9 3 C 1S -0.00427 -0.00868 0.00409 -0.01256 0.30557 10 1PX -0.03245 0.00870 0.00739 -0.01817 0.07436 11 1PY 0.00094 0.02249 0.01015 0.01457 0.49427 12 1PZ -0.01399 0.00305 0.00282 -0.00979 0.03014 13 4 C 1S -0.03375 0.04140 0.02942 0.01851 -0.00427 14 1PX 0.04136 -0.22929 -0.07201 -0.12801 -0.00869 15 1PY -0.02949 0.07244 0.02695 0.04471 -0.00407 16 1PZ 0.01849 -0.12794 -0.04445 -0.11513 -0.01254 17 5 C 1S -0.00277 -0.00240 0.01311 -0.00890 -0.00625 18 1PX -0.00709 0.00220 0.01878 -0.01477 0.03931 19 1PY -0.00748 -0.02564 0.01553 0.00070 -0.00582 20 1PZ -0.01580 -0.02080 0.00116 -0.01489 0.02947 21 6 C 1S 0.29854 0.33384 -0.25635 -0.27033 -0.00181 22 1PX -0.36391 0.19679 0.34383 0.51657 0.02102 23 1PY 0.23913 0.30635 -0.06703 -0.18116 0.00427 24 1PZ 0.25175 0.62762 -0.12824 0.07707 0.02368 25 7 H 1S 0.00896 -0.03438 -0.01413 -0.02080 -0.00971 26 8 H 1S -0.00043 -0.02492 -0.00037 -0.01255 0.55474 27 9 H 1S 0.00667 -0.01389 -0.00271 -0.01079 0.55445 28 10 H 1S 0.55288 -0.07209 0.80680 -0.10550 -0.00498 29 11 H 1S 0.55216 -0.24727 -0.30644 0.70758 0.00532 30 12 H 1S 0.00452 -0.00087 -0.01640 0.00242 -0.00851 31 13 H 1S 0.01343 -0.01323 -0.00995 -0.00218 0.00903 32 14 H 1S 0.03982 0.05910 -0.02672 -0.01999 0.00346 33 15 H 1S -0.01270 -0.01420 0.00703 0.02011 0.00420 34 16 H 1S 0.00882 -0.03342 -0.01338 -0.01843 -0.00745 6 7 8 9 10 6 1PX 1.02283 7 1PY -0.00967 1.02277 8 1PZ -0.03903 -0.00810 1.11571 9 3 C 1S 0.07354 -0.49438 0.03040 1.11901 10 1PX 0.66172 0.05069 0.22473 -0.01117 1.02287 11 1PY -0.05285 -0.64642 -0.02008 -0.05837 0.00965 12 1PZ 0.22475 0.02010 0.19352 -0.00606 -0.03899 13 4 C 1S -0.03245 -0.00089 -0.01398 0.01372 0.13451 14 1PX 0.00863 -0.02250 0.00302 -0.10895 -0.39959 15 1PY -0.00737 0.01020 -0.00282 0.04834 0.14937 16 1PZ -0.01819 -0.01454 -0.00980 -0.06668 -0.22189 17 5 C 1S -0.01329 -0.00011 -0.00548 -0.00181 -0.00221 18 1PX 0.21619 0.02913 0.08629 0.02102 -0.00769 19 1PY -0.02341 -0.00579 -0.01117 -0.00431 -0.00047 20 1PZ 0.17256 0.02448 0.06741 0.02367 -0.01322 21 6 C 1S -0.00221 -0.00068 0.00572 -0.00624 -0.01330 22 1PX -0.00768 0.02389 0.00272 0.03932 0.21611 23 1PY 0.00049 0.00597 0.00784 0.00575 0.02299 24 1PZ -0.01320 0.02097 0.00325 0.02948 0.17253 25 7 H 1S -0.01900 0.01502 -0.01897 0.55474 -0.38414 26 8 H 1S -0.38346 0.39909 0.59508 -0.00971 -0.01902 27 9 H 1S 0.14479 0.39623 -0.69519 -0.00744 -0.01684 28 10 H 1S -0.00257 0.00106 -0.00026 0.00903 -0.00541 29 11 H 1S 0.02227 -0.00137 0.01238 -0.00851 -0.05383 30 12 H 1S -0.05385 -0.00730 -0.01925 0.00531 0.02225 31 13 H 1S -0.00546 -0.01366 -0.00214 -0.00498 -0.00256 32 14 H 1S 0.00329 0.00006 0.00160 0.00421 0.02531 33 15 H 1S 0.02528 0.00140 0.00860 0.00346 0.00329 34 16 H 1S -0.01683 0.01204 0.00264 0.55445 0.14398 11 12 13 14 15 11 1PY 1.02274 12 1PZ 0.00821 1.11573 13 4 C 1S -0.01953 0.04803 1.12398 14 1PX 0.08608 -0.17373 -0.03120 0.98516 15 1PY -0.01751 0.05808 -0.03047 -0.00284 1.08812 16 1PZ 0.05006 -0.09424 0.03544 -0.02434 0.04795 17 5 C 1S 0.00068 0.00571 0.29853 0.33421 0.25586 18 1PX -0.02388 0.00271 -0.36429 0.19594 -0.34438 19 1PY 0.00601 -0.00784 -0.23856 -0.30688 -0.06601 20 1PZ -0.02095 0.00324 0.25174 0.62773 0.12722 21 6 C 1S 0.00013 -0.00548 -0.00276 -0.00243 -0.01311 22 1PX -0.02948 0.08626 -0.00708 0.00222 -0.01874 23 1PY -0.00577 0.01101 0.00749 0.02567 0.01552 24 1PZ -0.02475 0.06740 -0.01581 -0.02078 -0.00112 25 7 H 1S -0.39811 0.59530 -0.00044 -0.02489 0.00042 26 8 H 1S -0.01500 -0.01895 0.00897 -0.03439 0.01421 27 9 H 1S -0.01201 0.00266 0.00881 -0.03337 0.01343 28 10 H 1S 0.01367 -0.00214 0.01343 -0.01321 0.00997 29 11 H 1S 0.00738 -0.01923 0.00452 -0.00084 0.01641 30 12 H 1S 0.00133 0.01236 0.55216 -0.24652 0.30668 31 13 H 1S -0.00106 -0.00024 0.55287 -0.07343 -0.80667 32 14 H 1S -0.00144 0.00860 -0.01270 -0.01420 -0.00701 33 15 H 1S -0.00007 0.00160 0.03982 0.05911 0.02664 34 16 H 1S -0.39681 -0.69502 0.00667 -0.01391 0.00273 16 17 18 19 20 16 1PZ 1.07116 17 5 C 1S -0.27035 1.10057 18 1PX 0.51675 0.05276 1.00953 19 1PY 0.18034 -0.02903 -0.02695 0.99313 20 1PZ 0.07684 -0.03461 -0.00520 0.02304 1.05071 21 6 C 1S -0.00891 0.28491 0.01699 0.48755 0.03093 22 1PX -0.01477 0.01617 0.36974 0.01270 0.24236 23 1PY -0.00068 -0.48759 -0.01447 -0.64804 -0.01682 24 1PZ -0.01488 0.03084 0.24246 0.01622 0.31147 25 7 H 1S -0.01252 0.00802 0.03159 -0.00798 0.03351 26 8 H 1S -0.02080 0.00204 -0.00864 0.00213 -0.00718 27 9 H 1S -0.01840 0.00161 -0.00247 -0.00098 -0.00104 28 10 H 1S -0.00218 0.04892 0.00314 0.06704 0.00972 29 11 H 1S 0.00243 -0.01653 -0.03883 -0.01705 -0.03439 30 12 H 1S 0.70774 0.00167 0.02994 0.00604 0.00068 31 13 H 1S -0.10566 -0.01343 0.01604 0.00250 -0.00266 32 14 H 1S 0.02011 0.56720 0.42516 -0.38037 -0.56418 33 15 H 1S -0.02003 -0.01954 -0.00767 -0.01994 -0.01000 34 16 H 1S -0.01082 0.00072 0.02825 -0.00432 0.02080 21 22 23 24 25 21 6 C 1S 1.10056 22 1PX 0.05281 1.00959 23 1PY 0.02895 0.02692 0.99304 24 1PZ -0.03460 -0.00527 -0.02304 1.05068 25 7 H 1S 0.00203 -0.00865 -0.00211 -0.00719 0.86255 26 8 H 1S 0.00801 0.03162 0.00792 0.03353 -0.02605 27 9 H 1S 0.00072 0.02822 0.00426 0.02077 0.07692 28 10 H 1S -0.01343 0.01603 -0.00253 -0.00266 -0.00197 29 11 H 1S 0.00167 0.02992 -0.00610 0.00068 0.00585 30 12 H 1S -0.01653 -0.03879 0.01712 -0.03439 0.00610 31 13 H 1S 0.04892 0.00302 -0.06705 0.00970 0.00680 32 14 H 1S -0.01954 -0.00765 0.01995 -0.01001 0.00014 33 15 H 1S 0.56720 0.42592 0.37977 -0.56402 0.00247 34 16 H 1S 0.00161 -0.00247 0.00099 -0.00103 -0.01060 26 27 28 29 30 26 8 H 1S 0.86255 27 9 H 1S -0.01060 0.85614 28 10 H 1S 0.00681 0.00619 0.86534 29 11 H 1S 0.00611 0.00105 -0.00634 0.85079 30 12 H 1S 0.00584 0.00253 0.00060 0.04884 0.85080 31 13 H 1S -0.00197 -0.00232 0.00219 0.00060 -0.00635 32 14 H 1S 0.00247 0.00308 -0.01274 0.00759 0.07758 33 15 H 1S 0.00015 0.00670 -0.01991 0.07759 0.00759 34 16 H 1S 0.07691 -0.02616 -0.00233 0.00253 0.00104 31 32 33 34 31 13 H 1S 0.86534 32 14 H 1S -0.01991 0.86249 33 15 H 1S -0.01274 -0.01510 0.86250 34 16 H 1S 0.00619 0.00670 0.00308 0.85614 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12397 2 1PX 0.00000 0.98522 3 1PY 0.00000 0.00000 1.08814 4 1PZ 0.00000 0.00000 0.00000 1.07116 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.11902 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 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 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 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 1PX 1.02283 7 1PY 0.00000 1.02277 8 1PZ 0.00000 0.00000 1.11571 9 3 C 1S 0.00000 0.00000 0.00000 1.11901 10 1PX 0.00000 0.00000 0.00000 0.00000 1.02287 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 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 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 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 1PY 1.02274 12 1PZ 0.00000 1.11573 13 4 C 1S 0.00000 0.00000 1.12398 14 1PX 0.00000 0.00000 0.00000 0.98516 15 1PY 0.00000 0.00000 0.00000 0.00000 1.08812 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 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 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 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 1PZ 1.07116 17 5 C 1S 0.00000 1.10057 18 1PX 0.00000 0.00000 1.00953 19 1PY 0.00000 0.00000 0.00000 0.99313 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.05071 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 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 6 C 1S 1.10056 22 1PX 0.00000 1.00959 23 1PY 0.00000 0.00000 0.99304 24 1PZ 0.00000 0.00000 0.00000 1.05068 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.86255 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 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 8 H 1S 0.86255 27 9 H 1S 0.00000 0.85614 28 10 H 1S 0.00000 0.00000 0.86534 29 11 H 1S 0.00000 0.00000 0.00000 0.85079 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.85080 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 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 13 H 1S 0.86534 32 14 H 1S 0.00000 0.86249 33 15 H 1S 0.00000 0.00000 0.86250 34 16 H 1S 0.00000 0.00000 0.00000 0.85614 Gross orbital populations: 1 1 1 C 1S 1.12397 2 1PX 0.98522 3 1PY 1.08814 4 1PZ 1.07116 5 2 C 1S 1.11902 6 1PX 1.02283 7 1PY 1.02277 8 1PZ 1.11571 9 3 C 1S 1.11901 10 1PX 1.02287 11 1PY 1.02274 12 1PZ 1.11573 13 4 C 1S 1.12398 14 1PX 0.98516 15 1PY 1.08812 16 1PZ 1.07116 17 5 C 1S 1.10057 18 1PX 1.00953 19 1PY 0.99313 20 1PZ 1.05071 21 6 C 1S 1.10056 22 1PX 1.00959 23 1PY 0.99304 24 1PZ 1.05068 25 7 H 1S 0.86255 26 8 H 1S 0.86255 27 9 H 1S 0.85614 28 10 H 1S 0.86534 29 11 H 1S 0.85079 30 12 H 1S 0.85080 31 13 H 1S 0.86534 32 14 H 1S 0.86249 33 15 H 1S 0.86250 34 16 H 1S 0.85614 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268483 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.280319 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.280352 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.268425 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.153931 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153869 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 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 H 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 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 C 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 0.862550 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862546 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856139 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865335 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.850786 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850797 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 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 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 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 H 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 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.865340 0.000000 0.000000 0.000000 14 H 0.000000 0.862494 0.000000 0.000000 15 H 0.000000 0.000000 0.862498 0.000000 16 H 0.000000 0.000000 0.000000 0.856135 Mulliken charges: 1 1 C -0.268483 2 C -0.280319 3 C -0.280352 4 C -0.268425 5 C -0.153931 6 C -0.153869 7 H 0.137450 8 H 0.137454 9 H 0.143861 10 H 0.134665 11 H 0.149214 12 H 0.149203 13 H 0.134660 14 H 0.137506 15 H 0.137502 16 H 0.143865 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015395 2 C 0.000996 3 C 0.000962 4 C 0.015439 5 C -0.016425 6 C -0.016367 APT charges: 1 1 C -0.219830 2 C -0.303729 3 C -0.303811 4 C -0.219699 5 C -0.194452 6 C -0.194277 7 H 0.150704 8 H 0.150705 9 H 0.135701 10 H 0.154944 11 H 0.122228 12 H 0.122225 13 H 0.154936 14 H 0.154278 15 H 0.154277 16 H 0.135726 Sum of APT charges = -0.00007 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.057342 2 C -0.017322 3 C -0.017381 4 C 0.057461 5 C -0.040174 6 C -0.040000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5316 Y= 0.0004 Z= 0.1478 Tot= 0.5518 N-N= 1.440470666187D+02 E-N=-2.461440653584D+02 KE=-2.102705575968D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057664 -1.075209 2 O -0.952667 -0.971430 3 O -0.926214 -0.941258 4 O -0.805967 -0.818326 5 O -0.751847 -0.777569 6 O -0.656493 -0.680201 7 O -0.619265 -0.613091 8 O -0.588265 -0.586495 9 O -0.530480 -0.499584 10 O -0.512342 -0.489802 11 O -0.501747 -0.505150 12 O -0.462275 -0.453808 13 O -0.461053 -0.480597 14 O -0.440232 -0.447719 15 O -0.429252 -0.457702 16 O -0.327549 -0.360856 17 O -0.325334 -0.354729 18 V 0.017315 -0.260071 19 V 0.030666 -0.254561 20 V 0.098258 -0.218326 21 V 0.184946 -0.168039 22 V 0.193654 -0.188132 23 V 0.209693 -0.151707 24 V 0.210100 -0.237060 25 V 0.216290 -0.211604 26 V 0.218224 -0.178900 27 V 0.224917 -0.243697 28 V 0.229010 -0.244547 29 V 0.234951 -0.245865 30 V 0.238251 -0.189012 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=-2.102705575968D+01 Exact polarizability: 62.760 0.005 67.157 -6.717 0.006 33.557 Approx polarizability: 52.477 0.008 60.151 -7.645 0.006 24.970 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -948.5727 -3.1651 -1.2908 -0.1468 -0.0061 2.2592 Low frequencies --- 4.9497 145.1006 200.5337 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5143982 4.9016907 3.6315240 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -948.5727 145.1006 200.5337 Red. masses -- 6.8313 2.0455 4.7250 Frc consts -- 3.6215 0.0254 0.1119 IR Inten -- 15.7385 0.5781 2.1964 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 0.09 0.09 0.07 0.05 -0.05 -0.24 -0.15 -0.10 2 6 -0.31 -0.14 -0.12 -0.07 -0.04 0.16 0.02 0.21 0.09 3 6 -0.31 0.14 -0.12 0.07 -0.04 -0.16 -0.01 0.21 -0.09 4 6 0.33 -0.09 0.09 -0.07 0.05 0.05 0.24 -0.15 0.10 5 6 -0.03 -0.11 0.04 -0.01 -0.02 0.05 0.12 -0.08 0.06 6 6 -0.03 0.11 0.04 0.01 -0.02 -0.05 -0.12 -0.08 -0.06 7 1 0.19 -0.05 0.08 0.02 -0.28 -0.37 0.09 0.09 -0.12 8 1 0.19 0.05 0.08 -0.02 -0.28 0.37 -0.09 0.09 0.12 9 1 0.19 0.05 0.08 -0.20 0.21 0.29 -0.17 0.30 0.09 10 1 0.10 0.06 0.07 0.06 0.04 -0.14 -0.26 -0.14 -0.10 11 1 -0.25 -0.07 -0.17 0.10 0.12 -0.02 -0.03 -0.10 -0.01 12 1 -0.25 0.07 -0.17 -0.10 0.12 0.02 0.03 -0.10 0.01 13 1 0.10 -0.06 0.07 -0.06 0.04 0.14 0.26 -0.14 0.10 14 1 -0.10 0.05 -0.13 0.00 -0.08 0.10 0.22 -0.04 0.12 15 1 -0.10 -0.05 -0.13 0.00 -0.08 -0.10 -0.22 -0.04 -0.12 16 1 0.19 -0.05 0.08 0.20 0.21 -0.30 0.17 0.30 -0.09 4 5 6 A A A Frequencies -- 272.3375 355.0744 406.8780 Red. masses -- 2.6565 2.7484 2.0297 Frc consts -- 0.1161 0.2042 0.1980 IR Inten -- 0.4120 0.6346 1.2542 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.07 0.16 0.02 0.22 -0.01 0.05 0.01 0.06 2 6 0.10 0.00 -0.07 0.11 0.00 0.00 0.11 -0.03 0.02 3 6 0.10 0.00 -0.07 0.11 0.00 0.00 -0.11 -0.03 -0.02 4 6 0.03 0.07 0.16 0.02 -0.22 -0.01 -0.05 0.01 -0.06 5 6 -0.14 0.00 -0.09 -0.13 0.00 0.04 0.11 0.03 0.12 6 6 -0.14 0.00 -0.09 -0.13 0.00 0.04 -0.11 0.03 -0.12 7 1 0.03 -0.01 -0.13 0.09 0.01 -0.01 -0.17 0.03 -0.01 8 1 0.03 0.01 -0.13 0.09 -0.01 -0.01 0.17 0.03 0.01 9 1 0.20 0.00 -0.06 0.09 -0.01 -0.01 0.18 -0.06 0.01 10 1 0.03 -0.06 0.35 0.09 0.21 -0.26 -0.06 0.00 0.09 11 1 0.12 -0.22 0.14 0.02 0.47 0.07 0.28 -0.02 0.13 12 1 0.13 0.22 0.14 0.02 -0.47 0.07 -0.29 -0.02 -0.13 13 1 0.03 0.06 0.35 0.09 -0.21 -0.26 0.06 0.00 -0.09 14 1 -0.33 -0.04 -0.21 -0.19 0.11 -0.10 0.39 -0.01 0.36 15 1 -0.33 0.04 -0.21 -0.19 -0.11 -0.10 -0.39 -0.01 -0.36 16 1 0.20 0.00 -0.06 0.09 0.01 -0.01 -0.18 -0.06 -0.01 7 8 9 A A A Frequencies -- 467.5079 592.4226 662.0140 Red. masses -- 3.6317 2.3565 1.0869 Frc consts -- 0.4677 0.4873 0.2807 IR Inten -- 3.5598 3.2316 5.9901 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.02 -0.08 0.03 -0.09 -0.07 -0.01 -0.01 0.01 2 6 0.27 -0.07 0.11 -0.01 0.00 0.00 0.02 0.00 -0.05 3 6 -0.27 -0.07 -0.11 0.01 0.00 0.00 0.02 0.00 -0.05 4 6 0.09 0.02 0.08 -0.03 -0.09 0.07 -0.01 0.01 0.01 5 6 -0.08 0.04 -0.07 -0.12 0.13 0.13 0.00 0.00 0.02 6 6 0.08 0.04 0.07 0.12 0.13 -0.13 0.00 0.00 0.02 7 1 -0.30 -0.06 -0.14 0.00 0.00 -0.01 0.41 0.08 0.29 8 1 0.29 -0.06 0.14 0.00 0.00 0.01 0.41 -0.08 0.29 9 1 0.29 -0.05 0.11 -0.04 0.01 0.00 -0.47 0.08 -0.08 10 1 -0.09 0.02 -0.17 -0.14 -0.08 0.30 -0.02 -0.01 0.02 11 1 -0.01 0.13 0.00 0.10 -0.48 -0.17 0.02 -0.02 0.02 12 1 0.01 0.13 0.00 -0.10 -0.48 0.17 0.02 0.02 0.02 13 1 0.09 0.02 0.17 0.14 -0.08 -0.30 -0.02 0.01 0.02 14 1 -0.25 0.07 -0.22 -0.22 0.05 0.08 -0.03 0.00 -0.01 15 1 0.25 0.07 0.22 0.22 0.04 -0.08 -0.03 0.00 -0.01 16 1 -0.29 -0.05 -0.11 0.04 0.01 0.00 -0.47 -0.07 -0.08 10 11 12 A A A Frequencies -- 712.9470 796.7939 863.1656 Red. masses -- 1.1619 1.2234 1.0314 Frc consts -- 0.3480 0.4576 0.4527 IR Inten -- 23.7818 0.0022 9.0550 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.02 0.02 -0.03 0.03 0.00 0.00 0.00 2 6 -0.03 0.00 -0.02 -0.02 0.01 -0.01 0.01 0.00 -0.03 3 6 -0.03 0.00 -0.02 0.02 0.01 0.01 0.01 0.00 -0.03 4 6 0.01 0.04 0.02 -0.02 -0.03 -0.03 0.00 0.00 0.00 5 6 0.05 0.01 0.03 -0.07 0.02 -0.03 0.01 0.00 0.00 6 6 0.05 -0.01 0.03 0.07 0.02 0.03 0.01 0.00 0.00 7 1 -0.04 -0.01 -0.04 0.06 0.02 0.04 -0.22 0.42 0.16 8 1 -0.04 0.01 -0.04 -0.06 0.02 -0.04 -0.22 -0.42 0.16 9 1 0.01 -0.02 -0.02 -0.03 -0.02 -0.03 0.04 0.42 0.26 10 1 -0.32 -0.10 -0.31 -0.40 -0.11 -0.33 0.00 0.00 0.00 11 1 0.29 0.16 0.18 0.36 0.14 0.20 -0.02 0.01 -0.01 12 1 0.29 -0.16 0.18 -0.36 0.14 -0.20 -0.02 -0.01 -0.01 13 1 -0.32 0.10 -0.31 0.40 -0.11 0.33 0.00 0.00 0.00 14 1 -0.28 0.03 -0.24 0.05 0.01 0.06 -0.03 0.00 -0.03 15 1 -0.28 -0.02 -0.24 -0.05 0.01 -0.06 -0.03 0.00 -0.03 16 1 0.01 0.02 -0.02 0.03 -0.02 0.03 0.04 -0.42 0.26 13 14 15 A A A Frequencies -- 898.0087 924.2157 927.0594 Red. masses -- 1.2697 1.1337 1.0662 Frc consts -- 0.6032 0.5705 0.5399 IR Inten -- 8.8776 26.7940 0.8785 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 -0.05 -0.01 -0.04 -0.01 0.00 0.00 0.00 2 6 0.05 -0.04 0.03 0.00 0.01 0.01 -0.01 0.00 0.05 3 6 0.05 0.04 0.03 0.00 -0.01 0.01 0.01 0.00 -0.05 4 6 -0.03 -0.01 -0.05 -0.01 0.04 -0.01 0.00 0.00 0.00 5 6 0.01 -0.04 0.04 0.04 0.02 0.04 -0.01 0.00 0.01 6 6 0.01 0.04 0.04 0.04 -0.02 0.04 0.01 0.00 -0.01 7 1 0.21 -0.03 0.10 -0.07 -0.02 -0.05 0.45 -0.02 0.25 8 1 0.21 0.03 0.10 -0.07 0.02 -0.05 -0.45 -0.02 -0.25 9 1 0.24 -0.01 0.07 -0.09 -0.02 -0.03 0.46 0.02 0.13 10 1 -0.32 -0.02 0.06 0.45 0.03 0.03 0.01 0.00 -0.02 11 1 -0.27 -0.26 -0.21 -0.27 0.11 -0.05 -0.04 0.01 -0.02 12 1 -0.27 0.26 -0.21 -0.27 -0.11 -0.05 0.04 0.01 0.02 13 1 -0.32 0.02 0.06 0.45 -0.03 0.03 -0.01 0.00 0.02 14 1 -0.20 0.06 -0.19 -0.34 0.02 -0.27 0.00 -0.02 0.03 15 1 -0.20 -0.06 -0.19 -0.34 -0.02 -0.27 0.00 -0.02 -0.03 16 1 0.24 0.01 0.07 -0.10 0.02 -0.03 -0.46 0.02 -0.13 16 17 18 A A A Frequencies -- 954.6887 973.5430 1035.6150 Red. masses -- 1.3242 1.4214 1.1318 Frc consts -- 0.7111 0.7937 0.7152 IR Inten -- 5.4546 2.0752 0.7628 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.10 -0.03 -0.02 -0.02 -0.02 -0.03 0.03 -0.02 2 6 -0.02 0.03 -0.01 0.01 0.00 0.00 0.04 0.00 0.02 3 6 -0.02 -0.03 -0.01 -0.01 0.00 0.00 -0.04 0.00 -0.02 4 6 -0.01 -0.10 -0.03 0.02 -0.02 0.02 0.03 0.03 0.02 5 6 0.04 -0.02 0.03 -0.10 0.02 -0.08 -0.01 -0.02 -0.02 6 6 0.04 0.02 0.03 0.10 0.02 0.08 0.01 -0.02 0.02 7 1 -0.21 0.02 -0.10 0.00 -0.02 -0.01 0.28 -0.05 0.16 8 1 -0.21 -0.02 -0.10 0.00 -0.02 0.01 -0.28 -0.05 -0.16 9 1 -0.21 -0.02 -0.07 -0.04 0.01 0.00 -0.29 -0.10 -0.10 10 1 -0.04 0.11 0.42 0.17 0.01 0.05 0.19 0.08 0.27 11 1 0.31 -0.23 -0.01 -0.20 0.00 -0.07 0.39 0.02 0.12 12 1 0.31 0.23 -0.01 0.20 0.00 0.07 -0.39 0.02 -0.12 13 1 -0.04 -0.11 0.42 -0.17 0.01 -0.05 -0.19 0.08 -0.27 14 1 -0.10 0.11 -0.17 0.48 -0.03 0.42 -0.03 -0.07 0.00 15 1 -0.10 -0.11 -0.17 -0.48 -0.03 -0.42 0.03 -0.07 0.00 16 1 -0.21 0.02 -0.07 0.04 0.01 0.00 0.29 -0.10 0.10 19 20 21 A A A Frequencies -- 1047.8388 1092.3025 1092.6805 Red. masses -- 1.4826 1.2134 1.3314 Frc consts -- 0.9591 0.8530 0.9366 IR Inten -- 10.1519 111.4691 2.0391 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.10 -0.04 0.06 0.02 0.05 0.06 0.03 0.04 2 6 -0.03 0.00 -0.01 0.05 0.01 0.02 0.09 0.01 0.02 3 6 0.03 0.00 0.01 0.04 -0.01 0.02 -0.09 0.01 -0.02 4 6 0.01 0.10 0.04 0.06 -0.02 0.05 -0.06 0.03 -0.04 5 6 0.01 -0.06 -0.07 0.00 -0.02 -0.02 0.01 -0.02 0.00 6 6 -0.01 -0.06 0.07 0.00 0.02 -0.02 -0.01 -0.02 0.00 7 1 -0.13 0.02 -0.08 -0.30 0.07 -0.16 0.27 -0.09 0.14 8 1 0.13 0.02 0.08 -0.31 -0.08 -0.16 -0.26 -0.09 -0.13 9 1 0.20 0.04 0.05 -0.37 -0.08 -0.11 -0.34 -0.01 -0.07 10 1 -0.39 0.05 0.28 -0.26 -0.04 -0.15 -0.32 -0.03 -0.09 11 1 0.15 -0.31 -0.10 -0.34 -0.05 -0.11 -0.32 -0.13 -0.15 12 1 -0.15 -0.31 0.10 -0.32 0.05 -0.11 0.33 -0.14 0.15 13 1 0.39 0.05 -0.28 -0.25 0.04 -0.15 0.33 -0.03 0.10 14 1 0.04 -0.20 0.06 0.00 -0.06 0.00 0.00 -0.08 0.04 15 1 -0.04 -0.20 -0.06 0.00 0.06 0.00 0.00 -0.08 -0.04 16 1 -0.20 0.04 -0.05 -0.36 0.08 -0.11 0.35 -0.01 0.07 22 23 24 A A A Frequencies -- 1132.4264 1176.4509 1247.8483 Red. masses -- 1.4926 1.2991 1.1550 Frc consts -- 1.1278 1.0593 1.0597 IR Inten -- 0.3242 3.2345 0.8774 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.03 -0.04 -0.02 -0.05 0.00 0.05 2 6 -0.05 0.00 0.14 0.01 0.00 0.00 -0.01 0.00 0.00 3 6 0.05 0.00 -0.14 0.01 0.00 0.00 0.01 0.00 0.00 4 6 -0.01 0.00 0.00 0.03 0.04 -0.02 0.05 0.00 -0.05 5 6 0.00 0.00 0.00 -0.06 0.07 0.04 -0.01 0.03 0.02 6 6 0.00 0.00 0.00 -0.06 -0.07 0.04 0.01 0.03 -0.02 7 1 -0.14 0.46 0.12 -0.05 0.01 -0.03 -0.04 0.00 -0.03 8 1 0.14 0.46 -0.12 -0.05 -0.01 -0.03 0.04 0.00 0.03 9 1 -0.03 -0.44 -0.17 -0.04 0.00 -0.01 0.01 -0.01 -0.01 10 1 -0.03 0.00 -0.02 0.04 -0.06 -0.14 -0.03 0.01 0.08 11 1 -0.07 -0.04 -0.04 0.04 -0.17 -0.05 -0.12 0.20 0.10 12 1 0.07 -0.04 0.04 0.04 0.17 -0.05 0.12 0.20 -0.10 13 1 0.03 0.00 0.02 0.04 0.06 -0.14 0.03 0.01 -0.08 14 1 0.01 -0.01 0.01 0.20 0.60 -0.13 -0.26 -0.55 0.21 15 1 -0.01 -0.01 -0.01 0.20 -0.60 -0.13 0.26 -0.55 -0.21 16 1 0.03 -0.44 0.17 -0.04 0.00 -0.01 -0.01 -0.01 0.01 25 26 27 A A A Frequencies -- 1298.0774 1306.1316 1324.1644 Red. masses -- 1.1635 1.0428 1.1123 Frc consts -- 1.1551 1.0481 1.1491 IR Inten -- 4.1910 0.3230 23.8753 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.03 0.00 0.01 0.01 0.00 0.00 0.00 2 6 0.01 0.00 0.00 0.00 0.04 0.00 -0.01 0.07 0.00 3 6 0.01 0.00 0.00 0.00 -0.04 0.00 0.01 0.07 0.00 4 6 0.02 -0.01 -0.03 0.00 -0.01 0.01 0.00 0.00 0.00 5 6 -0.04 0.04 0.05 0.01 0.00 -0.01 0.00 0.00 0.00 6 6 -0.04 -0.04 0.05 0.01 0.00 -0.01 0.00 0.00 0.00 7 1 -0.03 0.00 -0.02 0.08 -0.43 -0.23 0.07 -0.39 -0.28 8 1 -0.03 0.00 -0.02 0.08 0.43 -0.23 -0.07 -0.39 0.29 9 1 -0.02 0.01 0.00 -0.11 0.44 0.22 0.15 -0.41 -0.26 10 1 0.16 -0.01 -0.30 -0.04 0.00 -0.02 0.01 0.00 -0.02 11 1 0.19 -0.42 -0.12 -0.04 -0.02 -0.01 -0.01 -0.02 -0.01 12 1 0.19 0.42 -0.12 -0.04 0.02 -0.01 0.01 -0.02 0.01 13 1 0.16 0.01 -0.30 -0.04 0.00 -0.02 -0.01 0.00 0.02 14 1 -0.18 -0.30 0.16 0.00 0.01 -0.01 0.00 0.01 0.00 15 1 -0.18 0.30 0.16 0.00 -0.01 -0.01 0.00 0.01 0.00 16 1 -0.02 -0.01 0.00 -0.11 -0.44 0.22 -0.15 -0.41 0.26 28 29 30 A A A Frequencies -- 1328.2325 1388.7047 1443.9641 Red. masses -- 1.1035 2.1699 3.9007 Frc consts -- 1.1470 2.4655 4.7918 IR Inten -- 9.6773 15.5368 1.3771 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.03 0.10 -0.07 -0.12 0.03 0.08 0.06 2 6 0.00 0.00 0.00 0.02 -0.04 0.01 -0.07 0.26 -0.03 3 6 0.00 0.00 0.00 0.02 0.04 0.01 -0.07 -0.26 -0.03 4 6 0.03 0.02 -0.03 0.10 0.07 -0.12 0.03 -0.08 0.06 5 6 0.02 0.03 -0.03 -0.07 0.12 0.07 0.05 0.21 -0.04 6 6 -0.02 0.03 0.03 -0.07 -0.12 0.06 0.05 -0.21 -0.04 7 1 0.00 0.00 0.01 -0.05 -0.02 -0.08 0.14 0.04 0.31 8 1 0.00 0.00 -0.01 -0.05 0.02 -0.08 0.14 -0.04 0.31 9 1 0.00 0.02 0.01 -0.08 0.03 0.02 0.30 -0.06 -0.12 10 1 0.26 0.00 -0.42 -0.25 -0.06 0.41 -0.24 0.02 0.05 11 1 0.15 -0.44 -0.09 -0.01 0.32 0.01 -0.25 -0.08 -0.09 12 1 -0.15 -0.44 0.09 -0.01 -0.32 0.01 -0.25 0.08 -0.09 13 1 -0.26 0.01 0.42 -0.25 0.06 0.41 -0.24 -0.02 0.05 14 1 -0.06 -0.17 0.05 -0.15 -0.18 0.18 -0.09 -0.03 -0.01 15 1 0.06 -0.17 -0.05 -0.15 0.18 0.18 -0.09 0.03 -0.01 16 1 0.00 0.02 -0.01 -0.08 -0.03 0.02 0.30 0.05 -0.12 31 32 33 A A A Frequencies -- 1605.8672 1609.6763 2704.6836 Red. masses -- 8.9515 7.0476 1.0872 Frc consts -- 13.6008 10.7590 4.6859 IR Inten -- 1.6019 0.1673 0.7439 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.15 -0.13 -0.20 0.19 0.20 0.00 -0.01 0.01 2 6 0.01 0.39 0.00 -0.01 -0.01 -0.01 0.02 0.00 -0.05 3 6 0.01 -0.39 0.01 0.01 -0.01 0.01 -0.02 0.00 0.05 4 6 0.12 0.15 -0.13 0.20 0.18 -0.20 0.00 -0.01 -0.01 5 6 -0.14 -0.35 0.12 -0.25 -0.21 0.23 0.00 0.00 0.00 6 6 -0.14 0.35 0.12 0.25 -0.21 -0.23 0.00 0.00 0.00 7 1 -0.11 0.01 0.18 -0.05 0.03 -0.02 0.24 0.27 -0.33 8 1 -0.11 0.00 0.18 0.06 0.03 0.02 -0.24 0.27 0.33 9 1 0.08 0.00 -0.19 0.00 0.02 0.02 -0.06 -0.26 0.39 10 1 0.05 -0.09 -0.05 0.02 0.16 -0.09 -0.01 0.08 0.00 11 1 0.11 0.13 -0.01 -0.09 -0.16 0.09 0.05 0.05 -0.14 12 1 0.11 -0.14 -0.02 0.09 -0.16 -0.09 -0.05 0.05 0.14 13 1 0.05 0.09 -0.04 -0.02 0.16 0.09 0.01 0.08 0.00 14 1 0.01 -0.03 0.07 0.08 0.37 0.00 0.02 -0.02 -0.03 15 1 0.01 0.03 0.07 -0.08 0.37 0.00 -0.02 -0.02 0.03 16 1 0.08 0.00 -0.19 0.00 0.02 -0.02 0.06 -0.26 -0.39 34 35 36 A A A Frequencies -- 2708.7063 2711.7480 2735.8090 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7091 4.7169 4.8809 IR Inten -- 26.4385 10.0210 86.9655 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 -0.04 0.01 0.04 -0.04 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.01 0.00 -0.01 -0.03 0.00 0.06 3 6 0.00 0.00 0.00 -0.01 0.00 0.01 -0.03 0.00 0.06 4 6 0.01 -0.04 -0.04 -0.01 0.04 0.04 0.00 0.00 0.00 5 6 -0.01 0.00 0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 6 6 -0.01 0.00 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 7 1 0.03 0.03 -0.04 0.06 0.07 -0.09 0.24 0.29 -0.34 8 1 0.03 -0.03 -0.04 -0.06 0.07 0.09 0.24 -0.29 -0.34 9 1 0.00 0.02 -0.02 -0.02 -0.07 0.10 0.06 0.27 -0.39 10 1 0.05 -0.36 0.01 0.05 -0.37 0.01 -0.01 0.06 0.00 11 1 -0.18 -0.16 0.53 -0.17 -0.16 0.49 0.01 0.01 -0.03 12 1 -0.18 0.16 0.53 0.16 -0.16 -0.49 0.01 -0.01 -0.03 13 1 0.05 0.36 0.01 -0.05 -0.37 -0.01 -0.01 -0.06 0.00 14 1 0.09 -0.08 -0.11 -0.11 0.10 0.14 -0.02 0.02 0.02 15 1 0.09 0.08 -0.11 0.11 0.10 -0.14 -0.02 -0.02 0.02 16 1 0.00 -0.02 -0.02 0.01 -0.07 -0.10 0.06 -0.27 -0.39 37 38 39 A A A Frequencies -- 2752.0799 2758.4297 2762.5913 Red. masses -- 1.0730 1.0529 1.0516 Frc consts -- 4.7882 4.7203 4.7288 IR Inten -- 65.8961 90.7341 28.1238 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.01 0.00 0.02 0.00 0.01 -0.03 -0.02 2 6 0.00 0.00 0.00 0.01 -0.03 0.01 -0.01 0.02 0.00 3 6 0.00 0.00 0.00 0.01 0.03 0.01 0.01 0.02 0.00 4 6 0.00 0.02 0.01 0.00 -0.02 0.00 -0.01 -0.03 0.02 5 6 -0.03 0.03 0.03 0.01 -0.01 -0.02 0.00 0.00 0.00 6 6 0.03 0.03 -0.03 0.01 0.01 -0.02 0.00 0.00 0.00 7 1 -0.01 -0.01 0.02 -0.19 -0.20 0.28 -0.11 -0.12 0.16 8 1 0.01 -0.01 -0.02 -0.19 0.20 0.28 0.11 -0.12 -0.16 9 1 -0.01 -0.02 0.04 0.07 0.21 -0.36 -0.04 -0.13 0.21 10 1 0.02 -0.16 0.01 0.04 -0.28 0.03 -0.06 0.50 -0.05 11 1 -0.04 -0.03 0.11 0.02 0.04 -0.07 -0.10 -0.13 0.32 12 1 0.04 -0.03 -0.11 0.02 -0.04 -0.07 0.10 -0.13 -0.32 13 1 -0.02 -0.16 -0.01 0.04 0.28 0.03 0.06 0.50 0.05 14 1 0.37 -0.32 -0.47 -0.16 0.14 0.20 0.02 -0.01 -0.02 15 1 -0.37 -0.32 0.47 -0.16 -0.14 0.20 -0.02 -0.01 0.02 16 1 0.01 -0.02 -0.04 0.07 -0.21 -0.36 0.04 -0.13 -0.21 40 41 42 A A A Frequencies -- 2763.7507 2771.6700 2774.1309 Red. masses -- 1.0706 1.0499 1.0525 Frc consts -- 4.8181 4.7522 4.7721 IR Inten -- 118.1106 24.7788 140.9663 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.02 0.01 -0.03 -0.02 -0.01 0.01 0.01 2 6 0.00 -0.01 0.01 0.01 -0.02 0.00 -0.01 0.04 0.00 3 6 0.00 0.01 0.00 0.01 0.02 0.00 0.01 0.04 0.00 4 6 -0.01 0.00 0.02 0.01 0.03 -0.02 0.01 0.01 -0.01 5 6 -0.03 0.02 0.04 0.00 0.01 0.00 0.00 0.00 0.00 6 6 -0.03 -0.02 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 7 1 -0.07 -0.07 0.11 -0.12 -0.13 0.18 -0.21 -0.22 0.31 8 1 -0.07 0.07 0.11 -0.12 0.13 0.18 0.21 -0.22 -0.31 9 1 0.03 0.10 -0.17 0.04 0.12 -0.20 -0.07 -0.22 0.37 10 1 0.01 -0.10 0.01 -0.06 0.51 -0.05 0.03 -0.26 0.03 11 1 0.07 0.07 -0.20 -0.09 -0.12 0.29 0.06 0.07 -0.19 12 1 0.07 -0.07 -0.20 -0.09 0.12 0.29 -0.06 0.07 0.19 13 1 0.01 0.10 0.01 -0.06 -0.51 -0.05 -0.03 -0.26 -0.03 14 1 0.34 -0.29 -0.42 0.04 -0.03 -0.04 -0.04 0.03 0.05 15 1 0.34 0.29 -0.42 0.04 0.03 -0.04 0.04 0.03 -0.05 16 1 0.03 -0.10 -0.16 0.04 -0.12 -0.20 0.07 -0.22 -0.37 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 410.24397 466.80745 734.94428 X 0.99964 0.00035 -0.02686 Y -0.00035 1.00000 0.00002 Z 0.02686 -0.00001 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21113 0.18555 0.11785 Rotational constants (GHZ): 4.39919 3.86614 2.45562 1 imaginary frequencies ignored. Zero-point vibrational energy 339296.1 (Joules/Mol) 81.09370 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.77 288.52 391.83 510.87 585.41 (Kelvin) 672.64 852.36 952.49 1025.77 1146.41 1241.90 1292.03 1329.74 1333.83 1373.58 1400.71 1490.02 1507.60 1571.58 1572.12 1629.31 1692.65 1795.37 1867.64 1879.23 1905.17 1911.03 1998.03 2077.54 2310.48 2315.96 3891.43 3897.22 3901.60 3936.21 3959.62 3968.76 3974.75 3976.42 3987.81 3991.35 Zero-point correction= 0.129231 (Hartree/Particle) Thermal correction to Energy= 0.135649 Thermal correction to Enthalpy= 0.136593 Thermal correction to Gibbs Free Energy= 0.099767 Sum of electronic and zero-point Energies= 0.242091 Sum of electronic and thermal Energies= 0.248509 Sum of electronic and thermal Enthalpies= 0.249453 Sum of electronic and thermal Free Energies= 0.212627 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.121 24.776 77.508 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.445 Vibrational 83.344 18.815 11.933 Vibration 1 0.616 1.908 2.736 Vibration 2 0.638 1.839 2.128 Vibration 3 0.675 1.724 1.581 Vibration 4 0.731 1.565 1.144 Vibration 5 0.772 1.455 0.938 Vibration 6 0.825 1.322 0.745 Vibration 7 0.950 1.048 0.463 Q Log10(Q) Ln(Q) Total Bot 0.128993D-45 -45.889434 -105.664326 Total V=0 0.356938D+14 13.552592 31.205997 Vib (Bot) 0.328629D-58 -58.483294 -134.662762 Vib (Bot) 1 0.139938D+01 0.145937 0.336032 Vib (Bot) 2 0.994121D+00 -0.002561 -0.005897 Vib (Bot) 3 0.708791D+00 -0.149482 -0.344194 Vib (Bot) 4 0.517889D+00 -0.285764 -0.657995 Vib (Bot) 5 0.435842D+00 -0.360671 -0.830475 Vib (Bot) 6 0.361551D+00 -0.441831 -1.017352 Vib (Bot) 7 0.254012D+00 -0.595146 -1.370375 Vib (V=0) 0.909351D+01 0.958732 2.207561 Vib (V=0) 1 0.198603D+01 0.297985 0.686136 Vib (V=0) 2 0.161278D+01 0.207575 0.477958 Vib (V=0) 3 0.136740D+01 0.135896 0.312912 Vib (V=0) 4 0.121987D+01 0.086313 0.198742 Vib (V=0) 5 0.116329D+01 0.065689 0.151255 Vib (V=0) 6 0.111702D+01 0.048063 0.110668 Vib (V=0) 7 0.106082D+01 0.025643 0.059045 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134296D+06 5.128064 11.807803 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021052 -0.000009451 -0.000005489 2 6 -0.000004452 -0.000028908 -0.000005509 3 6 -0.000000886 0.000035728 -0.000007791 4 6 0.000024975 0.000010233 -0.000010804 5 6 -0.000018632 -0.000033694 0.000013970 6 6 -0.000019102 0.000027242 0.000011201 7 1 -0.000001339 -0.000001179 -0.000002453 8 1 -0.000010870 -0.000002252 -0.000005610 9 1 -0.000006107 0.000001966 0.000000352 10 1 -0.000000843 -0.000001884 -0.000005013 11 1 0.000014850 0.000002693 0.000011675 12 1 0.000004125 -0.000000636 0.000002537 13 1 0.000000599 0.000000712 -0.000000330 14 1 0.000003250 -0.000001704 0.000003207 15 1 0.000000549 0.000001173 0.000000911 16 1 -0.000007168 -0.000000038 -0.000000855 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035728 RMS 0.000012284 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000029748 RMS 0.000005523 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.09127 0.00164 0.00616 0.00753 0.01017 Eigenvalues --- 0.01230 0.01522 0.01628 0.01867 0.02016 Eigenvalues --- 0.02120 0.02502 0.02569 0.02867 0.03190 Eigenvalues --- 0.03912 0.04279 0.04494 0.04597 0.05590 Eigenvalues --- 0.06031 0.06100 0.06876 0.08286 0.09889 Eigenvalues --- 0.10821 0.10937 0.12412 0.21575 0.22378 Eigenvalues --- 0.24866 0.26005 0.26487 0.26986 0.27082 Eigenvalues --- 0.27194 0.27698 0.27824 0.39937 0.54360 Eigenvalues --- 0.55800 0.63930 Eigenvectors required to have negative eigenvalues: R9 R1 D40 D41 D11 1 -0.56913 -0.51739 -0.21228 -0.19266 0.17148 A34 R16 R5 D12 R13 1 -0.16756 -0.15589 0.15366 0.15360 0.13786 Angle between quadratic step and forces= 74.00 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00021148 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.99638 0.00001 0.00000 -0.00012 -0.00012 3.99626 R2 2.60739 -0.00002 0.00000 -0.00001 -0.00001 2.60738 R3 2.04453 0.00000 0.00000 0.00001 0.00001 2.04454 R4 2.05139 0.00000 0.00000 0.00001 0.00001 2.05141 R5 2.61117 -0.00003 0.00000 -0.00003 -0.00003 2.61114 R6 2.04618 0.00000 0.00000 0.00001 0.00001 2.04619 R7 2.04719 0.00000 0.00000 0.00001 0.00001 2.04720 R8 4.40777 0.00001 0.00000 0.00061 0.00061 4.40839 R9 3.99618 0.00001 0.00000 0.00008 0.00008 3.99626 R10 2.04619 0.00000 0.00000 0.00000 0.00000 2.04619 R11 4.40818 0.00000 0.00000 0.00021 0.00021 4.40839 R12 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 R13 2.60742 -0.00003 0.00000 -0.00004 -0.00004 2.60738 R14 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R15 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R16 2.66658 0.00002 0.00000 0.00002 0.00002 2.66661 R17 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R18 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R19 4.29898 0.00001 0.00000 0.00089 0.00089 4.29987 A1 1.74400 0.00000 0.00000 0.00001 0.00001 1.74401 A2 1.78152 0.00000 0.00000 -0.00017 -0.00017 1.78134 A3 2.11117 0.00000 0.00000 -0.00005 -0.00005 2.11113 A4 2.12525 0.00000 0.00000 -0.00005 -0.00005 2.12521 A5 1.97860 0.00000 0.00000 0.00001 0.00001 1.97862 A6 1.91790 0.00000 0.00000 0.00000 0.00000 1.91790 A7 1.56375 0.00000 0.00000 0.00026 0.00026 1.56401 A8 1.57208 0.00000 0.00000 0.00001 0.00001 1.57209 A9 2.11018 0.00000 0.00000 -0.00005 -0.00005 2.11013 A10 2.10572 0.00000 0.00000 0.00002 0.00002 2.10574 A11 1.72097 0.00000 0.00000 0.00016 0.00016 1.72113 A12 1.99332 0.00000 0.00000 -0.00008 -0.00008 1.99325 A13 2.04305 0.00000 0.00000 -0.00009 -0.00009 2.04297 A14 1.91789 0.00000 0.00000 0.00001 0.00001 1.91790 A15 2.11012 0.00000 0.00000 0.00001 0.00001 2.11013 A16 1.72125 0.00000 0.00000 -0.00012 -0.00012 1.72113 A17 2.10573 0.00000 0.00000 0.00001 0.00001 2.10574 A18 1.56410 0.00000 0.00000 -0.00009 -0.00009 1.56401 A19 1.57193 0.00000 0.00000 0.00016 0.00016 1.57209 A20 1.28230 0.00000 0.00000 0.00005 0.00005 1.28235 A21 1.99331 0.00000 0.00000 -0.00006 -0.00006 1.99325 A22 2.04280 0.00000 0.00000 0.00016 0.00016 2.04296 A23 1.74410 0.00000 0.00000 -0.00009 -0.00009 1.74401 A24 1.78130 0.00000 0.00000 0.00004 0.00004 1.78134 A25 2.12520 0.00000 0.00000 0.00001 0.00001 2.12521 A26 2.11113 0.00000 0.00000 0.00000 0.00000 2.11113 A27 1.97863 0.00000 0.00000 -0.00001 -0.00001 1.97862 A28 2.10686 0.00000 0.00000 -0.00002 -0.00002 2.10684 A29 2.09684 0.00000 0.00000 0.00001 0.00001 2.09686 A30 2.06544 0.00000 0.00000 0.00001 0.00001 2.06545 A31 2.10683 0.00000 0.00000 0.00001 0.00001 2.10684 A32 2.09686 0.00000 0.00000 0.00000 0.00000 2.09686 A33 2.06546 0.00000 0.00000 -0.00001 -0.00001 2.06545 A34 1.42016 0.00000 0.00000 -0.00022 -0.00022 1.41994 D1 0.90912 0.00000 0.00000 -0.00030 -0.00030 0.90882 D2 3.05469 0.00000 0.00000 -0.00024 -0.00024 3.05445 D3 -1.23517 0.00000 0.00000 -0.00032 -0.00032 -1.23549 D4 3.08826 0.00000 0.00000 -0.00041 -0.00041 3.08785 D5 -1.04936 0.00000 0.00000 -0.00035 -0.00035 -1.04971 D6 0.94397 0.00000 0.00000 -0.00043 -0.00043 0.94354 D7 -1.04055 0.00000 0.00000 -0.00014 -0.00014 -1.04069 D8 1.91884 0.00000 0.00000 -0.00013 -0.00013 1.91871 D9 -2.97169 0.00000 0.00000 0.00009 0.00009 -2.97159 D10 -0.01229 0.00000 0.00000 0.00010 0.00010 -0.01219 D11 0.58393 0.00000 0.00000 0.00032 0.00032 0.58425 D12 -2.73986 0.00000 0.00000 0.00033 0.00033 -2.73953 D13 -2.14204 0.00000 0.00000 -0.00009 -0.00009 -2.14214 D14 1.38480 0.00000 0.00000 0.00013 0.00013 1.38493 D15 -0.00040 0.00000 0.00000 0.00040 0.00040 0.00000 D16 1.78013 0.00000 0.00000 0.00030 0.00030 1.78043 D17 0.45647 0.00000 0.00000 0.00031 0.00031 0.45678 D18 -1.78865 0.00000 0.00000 0.00018 0.00018 -1.78847 D19 -1.78052 0.00000 0.00000 0.00009 0.00009 -1.78043 D20 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D21 -1.32365 0.00000 0.00000 0.00000 0.00000 -1.32365 D22 2.71441 0.00000 0.00000 -0.00012 -0.00012 2.71429 D23 1.78805 0.00000 0.00000 0.00041 0.00041 1.78847 D24 -2.71460 0.00000 0.00000 0.00031 0.00031 -2.71429 D25 2.24492 0.00000 0.00000 0.00032 0.00032 2.24525 D26 -0.00020 0.00000 0.00000 0.00020 0.00020 0.00000 D27 -0.45716 0.00000 0.00000 0.00038 0.00038 -0.45678 D28 1.32337 0.00000 0.00000 0.00028 0.00028 1.32365 D29 -0.00029 0.00000 0.00000 0.00029 0.00029 0.00000 D30 -2.24542 0.00000 0.00000 0.00017 0.00017 -2.24525 D31 -2.15266 0.00000 0.00000 -0.00037 -0.00037 -2.15304 D32 -0.90847 0.00000 0.00000 -0.00035 -0.00035 -0.90882 D33 -3.08753 0.00000 0.00000 -0.00033 -0.00033 -3.08785 D34 -3.05412 0.00000 0.00000 -0.00033 -0.00033 -3.05445 D35 1.05002 0.00000 0.00000 -0.00031 -0.00031 1.04971 D36 1.23576 0.00000 0.00000 -0.00027 -0.00027 1.23549 D37 -0.94329 0.00000 0.00000 -0.00025 -0.00025 -0.94354 D38 1.04077 0.00000 0.00000 -0.00008 -0.00008 1.04069 D39 -1.91860 0.00000 0.00000 -0.00011 -0.00011 -1.91871 D40 -0.58414 0.00000 0.00000 -0.00011 -0.00011 -0.58425 D41 2.73967 0.00000 0.00000 -0.00014 -0.00014 2.73953 D42 2.97169 0.00000 0.00000 -0.00009 -0.00009 2.97159 D43 0.01232 0.00000 0.00000 -0.00013 -0.00013 0.01219 D44 -0.00021 0.00000 0.00000 0.00021 0.00021 0.00000 D45 -2.96282 0.00000 0.00000 0.00021 0.00021 -2.96261 D46 2.96237 0.00000 0.00000 0.00025 0.00025 2.96261 D47 -0.00024 0.00000 0.00000 0.00024 0.00024 0.00000 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000764 0.001800 YES RMS Displacement 0.000211 0.001200 YES Predicted change in Energy=-1.642697D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1148 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3798 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0819 -DE/DX = 0.0 ! ! R4 R(1,11) 1.0856 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3818 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0828 -DE/DX = 0.0 ! ! R7 R(2,9) 1.0833 -DE/DX = 0.0 ! ! R8 R(2,11) 2.3325 -DE/DX = 0.0 ! ! R9 R(3,4) 2.1147 -DE/DX = 0.0 ! ! R10 R(3,7) 1.0828 -DE/DX = 0.0 ! ! R11 R(3,12) 2.3327 -DE/DX = 0.0 ! ! R12 R(3,16) 1.0833 -DE/DX = 0.0 ! ! R13 R(4,5) 1.3798 -DE/DX = 0.0 ! ! R14 R(4,12) 1.0856 -DE/DX = 0.0 ! ! R15 R(4,13) 1.0819 -DE/DX = 0.0 ! ! R16 R(5,6) 1.4111 -DE/DX = 0.0 ! ! R17 R(5,14) 1.0897 -DE/DX = 0.0 ! ! R18 R(6,15) 1.0897 -DE/DX = 0.0 ! ! R19 R(8,11) 2.2749 -DE/DX = 0.0 ! ! A1 A(2,1,6) 99.9238 -DE/DX = 0.0 ! ! A2 A(2,1,10) 102.0734 -DE/DX = 0.0 ! ! A3 A(6,1,10) 120.9613 -DE/DX = 0.0 ! ! A4 A(6,1,11) 121.768 -DE/DX = 0.0 ! ! A5 A(10,1,11) 113.3656 -DE/DX = 0.0 ! ! A6 A(1,2,3) 109.8876 -DE/DX = 0.0 ! ! A7 A(1,2,8) 89.5961 -DE/DX = 0.0 ! ! A8 A(1,2,9) 90.0734 -DE/DX = 0.0 ! ! A9 A(3,2,8) 120.9044 -DE/DX = 0.0 ! ! A10 A(3,2,9) 120.649 -DE/DX = 0.0 ! ! A11 A(3,2,11) 98.6044 -DE/DX = 0.0 ! ! A12 A(8,2,9) 114.209 -DE/DX = 0.0 ! ! A13 A(9,2,11) 117.0584 -DE/DX = 0.0 ! ! A14 A(2,3,4) 109.8869 -DE/DX = 0.0 ! ! A15 A(2,3,7) 120.9007 -DE/DX = 0.0 ! ! A16 A(2,3,12) 98.6203 -DE/DX = 0.0 ! ! A17 A(2,3,16) 120.6494 -DE/DX = 0.0 ! ! A18 A(4,3,7) 89.616 -DE/DX = 0.0 ! ! A19 A(4,3,16) 90.0648 -DE/DX = 0.0 ! ! A20 A(7,3,12) 73.4705 -DE/DX = 0.0 ! ! A21 A(7,3,16) 114.2081 -DE/DX = 0.0 ! ! A22 A(12,3,16) 117.0438 -DE/DX = 0.0 ! ! A23 A(3,4,5) 99.9295 -DE/DX = 0.0 ! ! A24 A(3,4,13) 102.0612 -DE/DX = 0.0 ! ! A25 A(5,4,12) 121.7649 -DE/DX = 0.0 ! ! A26 A(5,4,13) 120.9586 -DE/DX = 0.0 ! ! A27 A(12,4,13) 113.3671 -DE/DX = 0.0 ! ! A28 A(4,5,6) 120.7142 -DE/DX = 0.0 ! ! A29 A(4,5,14) 120.1403 -DE/DX = 0.0 ! ! A30 A(6,5,14) 118.3411 -DE/DX = 0.0 ! ! A31 A(1,6,5) 120.7123 -DE/DX = 0.0 ! ! A32 A(1,6,15) 120.1413 -DE/DX = 0.0 ! ! A33 A(5,6,15) 118.3422 -DE/DX = 0.0 ! ! A34 A(1,11,8) 81.3693 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 52.0887 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 175.0208 -DE/DX = 0.0 ! ! D3 D(6,1,2,9) -70.7701 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 176.9443 -DE/DX = 0.0 ! ! D5 D(10,1,2,8) -60.1237 -DE/DX = 0.0 ! ! D6 D(10,1,2,9) 54.0854 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -59.6193 -DE/DX = 0.0 ! ! D8 D(2,1,6,15) 109.9416 -DE/DX = 0.0 ! ! D9 D(10,1,6,5) -170.265 -DE/DX = 0.0 ! ! D10 D(10,1,6,15) -0.7041 -DE/DX = 0.0 ! ! D11 D(11,1,6,5) 33.4568 -DE/DX = 0.0 ! ! D12 D(11,1,6,15) -156.9822 -DE/DX = 0.0 ! ! D13 D(6,1,11,8) -122.7301 -DE/DX = 0.0 ! ! D14 D(10,1,11,8) 79.3432 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) -0.0227 -DE/DX = 0.0 ! ! D16 D(1,2,3,7) 101.9939 -DE/DX = 0.0 ! ! D17 D(1,2,3,12) 26.1539 -DE/DX = 0.0 ! ! D18 D(1,2,3,16) -102.4822 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) -102.0164 -DE/DX = 0.0 ! ! D20 D(8,2,3,7) 0.0003 -DE/DX = 0.0 ! ! D21 D(8,2,3,12) -75.8398 -DE/DX = 0.0 ! ! D22 D(8,2,3,16) 155.5241 -DE/DX = 0.0 ! ! D23 D(9,2,3,4) 102.4479 -DE/DX = 0.0 ! ! D24 D(9,2,3,7) -155.5354 -DE/DX = 0.0 ! ! D25 D(9,2,3,12) 128.6246 -DE/DX = 0.0 ! ! D26 D(9,2,3,16) -0.0116 -DE/DX = 0.0 ! ! D27 D(11,2,3,4) -26.1934 -DE/DX = 0.0 ! ! D28 D(11,2,3,7) 75.8232 -DE/DX = 0.0 ! ! D29 D(11,2,3,12) -0.0168 -DE/DX = 0.0 ! ! D30 D(11,2,3,16) -128.6529 -DE/DX = 0.0 ! ! D31 D(8,2,11,1) -123.3386 -DE/DX = 0.0 ! ! D32 D(2,3,4,5) -52.0517 -DE/DX = 0.0 ! ! D33 D(2,3,4,13) -176.9022 -DE/DX = 0.0 ! ! D34 D(7,3,4,5) -174.9881 -DE/DX = 0.0 ! ! D35 D(7,3,4,13) 60.1615 -DE/DX = 0.0 ! ! D36 D(16,3,4,5) 70.8037 -DE/DX = 0.0 ! ! D37 D(16,3,4,13) -54.0467 -DE/DX = 0.0 ! ! D38 D(3,4,5,6) 59.6316 -DE/DX = 0.0 ! ! D39 D(3,4,5,14) -109.9277 -DE/DX = 0.0 ! ! D40 D(12,4,5,6) -33.4688 -DE/DX = 0.0 ! ! D41 D(12,4,5,14) 156.9718 -DE/DX = 0.0 ! ! D42 D(13,4,5,6) 170.2652 -DE/DX = 0.0 ! ! D43 D(13,4,5,14) 0.7058 -DE/DX = 0.0 ! ! D44 D(4,5,6,1) -0.0122 -DE/DX = 0.0 ! ! D45 D(4,5,6,15) -169.7571 -DE/DX = 0.0 ! ! D46 D(14,5,6,1) 169.7311 -DE/DX = 0.0 ! ! D47 D(14,5,6,15) -0.0138 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-274|Freq|RPM6|ZDO|C6H10|KH1015|09-Mar-2018| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Titl e Card Required||0,1|C,0.3873495724,1.4103603739,0.5056807251|C,-1.456 2254959,0.6903987552,-0.2394631134|C,-1.4559106767,-0.6913725017,-0.23 92055761|C,0.3882020738,-1.4101564971,0.5054404017|C,1.26039301,-0.705 0942437,-0.2982883217|C,1.2600560262,0.7060014326,-0.298078656|H,-1.97 53783097,-1.2474184165,0.5311259231|H,-1.9759213158,1.2465538159,0.530 6317731|H,-1.3019036552,1.2425182159,-1.1586730716|H,0.2723371094,2.48 07708603,0.3982579042|H,0.0814704202,1.0400382682,1.4791894793|H,0.082 5257451,-1.0403407012,1.4792126215|H,0.2737395237,-2.4805940632,0.3976 641131|H,1.8388194582,-1.2221290166,-1.0634527492|H,1.8384123749,1.223 5596228,-1.0629417672|H,-1.3015228605,-1.2437729048,-1.158239686||Vers ion=EM64W-G09RevD.01|State=1-A|HF=0.1128602|RMSD=2.616e-009|RMSF=1.228 e-005|ZeroPoint=0.129231|Thermal=0.135649|Dipole=-0.2085396,-0.0000834 ,0.0602742|DipoleDeriv=-0.0163431,-0.0286333,0.0337767,0.0156875,-0.34 95092,0.016004,0.0200893,-0.0224044,-0.2936389,-0.3829616,0.1837818,0. 0495733,0.0126478,-0.2243824,0.0139752,-0.0691994,0.0024617,-0.3038421 ,-0.382873,-0.1838132,0.0495773,-0.0125973,-0.2246491,-0.0139115,-0.06 9287,-0.0024919,-0.3039112,-0.0161345,0.0288588,0.0337537,-0.0156073,- 0.3493958,-0.0160342,0.0201191,0.0223968,-0.2935679,-0.2889552,0.14010 97,-0.0567074,-0.0832047,-0.1167018,-0.0729582,0.0771816,0.038253,-0.1 776985,-0.2886221,-0.1402466,-0.0567144,0.0831184,-0.1165594,0.0729626 ,0.0771664,-0.0381942,-0.1776479,0.1897851,0.0221441,0.0023398,0.05549 86,0.1310297,-0.0216563,-0.0763473,-0.0634205,0.1312965,0.1898344,-0.0 2212,0.002351,-0.0555291,0.1310292,0.0216477,-0.0763859,0.0633712,0.13 12528,0.1081555,0.0058665,-0.0087755,-0.030598,0.1316696,-0.0394305,0. 0924232,-0.0751839,0.1672771,0.1014131,-0.0271861,0.008577,0.0111106,0 .2532052,0.0262301,0.0073562,-0.0250132,0.1102123,0.1051207,-0.0213157 ,-0.0120599,-0.0008848,0.0625925,-0.0299293,0.0081394,0.0756407,0.1989 723,0.1050984,0.021313,-0.0120464,0.0008907,0.0626205,0.0298855,0.0081 8,-0.0756637,0.1989547,0.101421,0.0271022,0.0086028,-0.0111858,0.25318 81,-0.0261756,0.0073599,0.0250541,0.1101992,0.1834103,-0.0586976,-0.01 67662,-0.0730233,0.1120263,0.0413612,-0.0594969,0.0475387,0.1673969,0. 1833547,0.0587433,-0.0167493,0.0730723,0.1121156,-0.0413916,-0.0594248 ,-0.0475806,0.1673596,0.1081946,-0.0059082,-0.0087578,0.0306006,0.1317 483,0.039422,0.092372,0.0752364,0.1672359|Polar=62.6193361,0.0010055,6 7.1565615,-7.0144959,0.0004368,33.6978644|HyperPolar=62.0915665,0.0049 813,7.6389049,0.030221,20.0947058,0.0167919,11.9366658,5.8576399,0.008 28,-1.880909|PG=C01 [X(C6H10)]|NImag=1||0.18706961,-0.15998754,0.51148 883,-0.22265202,0.06335850,0.46085643,0.10515428,0.01152555,0.00217777 ,0.12302639,0.12211695,-0.00441956,0.00130849,-0.12934006,0.62057816,0 .04065558,0.00415145,-0.00943636,-0.12109103,-0.04695939,0.38201192,0. 07129890,-0.00604524,-0.00399247,-0.11022712,-0.07971211,-0.01495726,0 .12284600,-0.11007156,-0.00860020,-0.00091586,0.07979590,-0.37924350,0 .03028281,0.12911030,0.62073047,0.02721167,-0.00291648,-0.00104004,-0. 01495257,-0.03015335,-0.07586118,-0.12112557,0.04679593,0.38200834,-0. 11007223,0.00173046,0.00727060,0.07123255,0.11014861,0.02719699,0.1052 7380,-0.12207701,0.04068826,0.18671662,-0.00179511,-0.00862612,0.00309 008,0.00609767,-0.00852972,0.00293348,-0.01145936,-0.00450687,-0.00412 580,0.15985323,0.51168277,0.00728512,-0.00308483,-0.00305674,-0.004003 49,0.00089796,-0.00104424,0.00216149,-0.00128642,-0.00944620,-0.222484 32,-0.06347642,0.46092741,0.03652027,0.02005173,0.00112445,-0.03075155 ,-0.02913012,-0.00789471,-0.05091445,0.03917747,-0.01323777,-0.1675733 6,-0.13918105,0.15763373,0.38773551,0.12852067,-0.04779844,-0.03073930 ,-0.06263668,-0.08217577,-0.02553375,-0.07341252,0.08399088,-0.0269402 7,-0.01169667,-0.16595338,0.10557123,0.05033879,0.62444969,-0.03315095 ,-0.02077155,0.00746927,0.02409536,0.03148140,0.01001925,0.03161402,-0 .03600776,0.01354140,0.10877069,0.12233455,-0.20516238,-0.24409666,-0. 02664439,0.40446454,-0.16773925,0.13917888,0.15775069,-0.05092315,-0.0 3925628,-0.01325033,-0.03079904,0.02915736,-0.00791353,0.03660673,-0.0 2000095,0.00109746,-0.07164056,-0.04597243,0.01370104,0.38789886,0.011 71583,-0.16582485,-0.10547401,0.07331682,0.08400501,0.02691836,0.06267 300,-0.08210948,0.02553758,-0.12847573,-0.04789603,0.03073531,0.046057 96,-0.28668773,-0.04751598,-0.05039281,0.62438341,0.10887514,-0.122254 69,-0.20518552,0.03159749,0.03604000,0.01354023,0.02413004,-0.03148052 ,0.01002820,-0.03319603,0.02073813,0.00748498,0.01368762,0.04745274,-0 .08048619,-0.24415443,0.02658608,0.40440396,-0.00960557,-0.00002963,0. 00026767,0.00883079,0.00425036,0.00657319,-0.06687959,-0.06175156,0.07 092602,-0.02636814,0.00130620,0.00093461,0.00343451,0.00834759,-0.0037 4158,0.00290512,-0.00825286,-0.00303724,0.08468571,0.00118695,-0.00042 636,0.00002763,-0.01537836,-0.03283867,0.02339836,-0.04727498,-0.08054 052,0.06564533,0.00141948,0.00057735,0.00021961,-0.00055713,-0.0008990 0,0.00046347,0.00010898,0.00102040,0.00020019,0.05735657,0.11022752,-0 .00393390,0.00000730,-0.00022849,0.00604689,0.01446457,0.00083158,0.06 837993,0.06299926,-0.13152529,-0.00422660,0.00033788,0.00115694,0.0014 4788,0.00262580,-0.00143751,0.00024179,-0.00308920,-0.00087392,-0.0806 0422,-0.08389808,0.14979946,-0.02637788,-0.00132247,0.00092600,-0.0669 1956,0.06179757,0.07093896,0.00883261,-0.00423803,0.00658505,-0.009613 65,0.00002431,0.00026915,0.00290257,0.00826013,-0.00303823,0.00344078, -0.00834890,-0.00374420,-0.00252703,0.00029605,-0.00148531,0.08473922, -0.00143139,0.00057602,-0.00021992,0.04730969,-0.08054848,-0.06563600, 0.01539907,-0.03284635,-0.02338102,-0.00119294,-0.00042746,-0.00002716 ,-0.00010830,0.00102547,-0.00020172,0.00056026,-0.00090319,-0.00046550 ,-0.00029735,-0.00038964,-0.00033012,-0.05740212,0.11024547,-0.0042313 4,-0.00034137,0.00115626,0.06839095,-0.06298808,-0.13146591,0.00604948 ,-0.01445013,0.00084644,-0.00393722,-0.00000931,-0.00022755,0.00024066 ,0.00309140,-0.00087405,0.00145010,-0.00262612,-0.00143864,-0.00148528 ,0.00032986,0.00049705,-0.08061589,0.08387979,0.14972454,-0.01867881,- 0.00127488,-0.00843221,-0.02795831,0.00156849,0.02748279,0.01163240,-0 .01302357,0.00279372,-0.00947464,0.00021247,0.00011624,0.00280560,0.00 745797,-0.00272224,0.00134019,-0.00738819,-0.00453965,0.00396108,-0.00 045371,0.00195512,0.00143295,-0.00302981,0.01228290,0.03597126,-0.0015 0620,0.00060786,0.00009883,-0.01062681,-0.07982185,0.07985223,-0.00484 637,-0.03292754,0.02730210,-0.00118612,-0.00040499,-0.00002827,-0.0000 8298,0.00092446,-0.00028673,0.00075349,-0.00072909,-0.00042004,0.00052 364,-0.00299727,0.00031584,0.00188186,0.00602476,-0.00665665,0.0157937 3,0.10979415,-0.01307231,-0.00078531,-0.00619408,0.03020320,0.08796521 ,-0.17193131,0.00392987,0.00772959,-0.00115512,-0.00382773,0.00006445, 0.00027069,0.00201194,0.00343297,-0.00164325,0.00066890,-0.00382942,-0 .00178513,0.00122416,-0.00011158,0.00046670,0.00797654,0.00594016,-0.0 1980148,-0.02831662,-0.09996545,0.20070824,-0.03619088,0.01768976,-0.0 0260909,-0.00395179,-0.00734660,-0.00094758,-0.00170895,0.00151632,-0. 00075353,0.00114572,-0.00085165,-0.00024752,0.00136406,0.00021024,0.00 553987,-0.00312478,0.02503144,0.00350116,0.00015927,-0.00013615,0.0001 7131,-0.00071538,-0.00074334,-0.00014420,-0.00024894,-0.00059411,-0.00 030149,0.03929689,0.02064542,-0.22044374,0.01953620,-0.00382344,-0.004 80576,-0.00106575,-0.00030389,0.00028600,-0.00009934,0.00031668,0.0002 8991,-0.00018840,0.00219550,-0.00087727,0.00007547,0.01248110,-0.02690 516,-0.00682465,-0.00003816,-0.00002433,0.00001940,-0.00060205,0.00003 070,0.00020689,-0.00026681,0.00003175,-0.00054931,-0.03025654,0.265373 05,-0.00184546,0.02152649,-0.03782855,-0.00173272,-0.00351923,-0.00003 314,-0.00088457,0.00107673,-0.00050238,0.00073903,-0.00028567,0.000008 03,0.00260849,-0.00118494,0.00158778,0.00663461,-0.01809677,0.00110016 ,0.00009259,-0.00011268,0.00017021,0.00004908,-0.00007243,0.00003849,- 0.00054098,-0.00057774,-0.00010733,-0.00598121,-0.01840908,0.04047100, -0.02825130,-0.01775373,0.04252671,-0.01603116,-0.01187762,-0.01163363 ,-0.00738773,0.00891467,-0.00332655,0.01041904,0.00056543,-0.00052998, -0.00563514,-0.01017687,0.00280015,-0.01531377,0.01218404,0.02994198,0 .00080979,-0.00014279,0.00021921,-0.00066047,0.00003178,-0.00074107,0. 00053094,0.00003962,0.00034375,0.00544725,0.00000584,0.00145563,0.0543 7373,-0.01279954,-0.05736638,0.05621117,-0.00408232,-0.00211020,-0.002 62471,-0.00271678,0.00236100,-0.00133191,0.00367601,-0.00247813,-0.002 02086,-0.00147340,-0.00387081,0.00022179,0.00364941,0.01162899,-0.0099 2882,0.00015240,-0.00009433,-0.00000720,0.00033357,0.00038081,-0.00001 116,0.00010726,-0.00001170,0.00018323,-0.00531443,-0.01312383,0.020780 14,0.01651097,0.06423325,0.06006851,0.05888486,-0.18650727,-0.01499138 ,-0.00914324,-0.01076290,-0.00452956,0.00552827,-0.00222194,0.00625048 ,-0.00052478,-0.00051155,-0.00241053,-0.00671998,0.00081387,0.01402069 ,0.00764471,-0.02211517,0.00047275,-0.00005185,0.00030104,-0.00035706, 0.00024997,0.00051229,0.00035720,0.00019622,-0.00012257,0.00327346,0.0 0813406,-0.00394897,-0.06450261,-0.06275259,0.22413696,0.01042152,-0.0 0055608,-0.00053104,-0.00738357,-0.00892438,-0.00332525,-0.01604444,0. 01187182,-0.01163583,-0.02822908,0.01773403,0.04250236,-0.01529392,-0. 01221074,0.02993104,-0.00564263,0.01017720,0.00280347,-0.00066032,-0.0 0003204,-0.00074051,0.00081059,0.00014322,0.00021968,0.00085902,0.0000 7507,0.00039335,0.00003783,-0.00006835,0.00005474,-0.00073980,-0.00050 721,-0.00064849,0.05434286,-0.00367089,-0.00248010,0.00201951,0.002711 72,0.00236209,0.00132895,0.00407911,-0.00210551,0.00262114,0.01277078, -0.05731253,-0.05614689,-0.00366461,0.01161984,0.00995602,0.00147388,- 0.00386700,-0.00022141,-0.00033379,0.00038050,0.00001088,-0.00015240,- 0.00009428,0.00000702,-0.00018166,-0.00004675,-0.00008035,-0.00008481, 0.00012593,-0.00020383,0.00050632,0.00102495,-0.00062825,-0.01646523,0 .06416914,0.00624299,0.00052795,-0.00051023,-0.00452063,-0.00552760,-0 .00221855,-0.01498731,0.00912776,-0.01075468,0.06003813,-0.05881072,-0 .18658390,0.01402136,-0.00762046,-0.02212871,-0.00241182,0.00671277,0. 00081477,-0.00035627,-0.00024981,0.00051265,0.00047279,0.00005209,0.00 030096,0.00046395,0.00007621,0.00018239,-0.00015815,0.00023498,-0.0001 5170,-0.00064856,0.00062832,-0.00002903,-0.06447714,0.06267138,0.22422 688,0.00114916,0.00085166,-0.00024739,-0.00171129,-0.00152171,-0.00075 388,-0.00396778,0.00735651,-0.00095040,-0.03616135,-0.01759410,-0.0026 0215,-0.00310561,-0.02502039,0.00349252,0.00136551,-0.00020743,0.00554 013,-0.00071537,0.00074239,-0.00014361,0.00015958,0.00013642,0.0001714 9,0.00018523,0.00012101,-0.00003065,-0.00007875,-0.00018477,-0.0000205 6,0.00003741,0.00008485,-0.00015828,0.00544520,0.00531642,0.00327531,0 .03926464,-0.00031812,0.00029034,0.00018806,0.00030415,0.00028737,0.00 009959,0.00383053,-0.00480541,0.00106615,-0.02055363,-0.22044879,-0.01 959870,-0.01246840,-0.02693124,0.00681947,-0.00219492,-0.00088058,-0.0 0007364,0.00060085,0.00003144,-0.00020723,0.00003797,-0.00002432,-0.00 001942,0.00000925,-0.00003877,0.00003615,0.00018482,-0.00018922,0.0001 9578,0.00006846,0.00012600,-0.00023486,0.00000031,-0.01310997,-0.00813 465,0.03014027,0.26539134,0.00074032,0.00028549,0.00000810,-0.00088487 ,-0.00107862,-0.00050210,-0.00173756,0.00351901,-0.00003302,-0.0018357 4,-0.02158682,-0.03784144,0.00661999,0.01809453,0.00110715,0.00260639, 0.00118732,0.00158599,0.00004954,0.00007194,0.00003828,0.00009267,0.00 011279,0.00017018,0.00012152,0.00011297,-0.00004497,-0.00002035,-0.000 19577,0.00005186,0.00005435,0.00020388,-0.00015183,0.00146315,-0.02078 426,-0.00396078,-0.00597742,0.01847540,0.04048902,0.00556782,-0.000416 02,0.00150943,-0.00167272,-0.00299559,-0.00089826,-0.00235358,0.002841 95,-0.00090579,-0.01075084,0.00340875,0.02478983,-0.09228242,0.0415809 6,0.06676985,0.00107657,0.01101902,0.00459388,0.00028486,-0.00004606,0 .00014808,0.00025154,0.00012091,0.00024700,0.00020727,0.00012681,-0.00 001406,-0.00001293,-0.00004271,-0.00005501,-0.00041352,0.00009894,-0.0 0001361,0.00195477,-0.00209740,0.00270011,-0.00160291,0.00004784,-0.00 069454,0.09985728,-0.00053097,-0.00304027,0.00037609,-0.00001341,0.000 53863,0.00012274,0.00002300,-0.00034452,-0.00002150,-0.00676162,0.0064 6423,0.00891733,0.04572261,-0.07475408,-0.06226101,0.01613483,-0.03131 738,-0.02193045,0.00002818,0.00001634,-0.00000614,-0.00001737,-0.00006 855,-0.00010554,-0.00003300,-0.00005882,0.00007661,0.00054601,-0.00018 931,-0.00016995,-0.00011570,0.00003957,0.00006757,-0.00131370,-0.00069 387,0.00057474,-0.00027041,0.00045887,0.00083343,-0.05350736,0.1036062 0,0.00442165,-0.00011860,0.00148645,-0.00201839,-0.00216380,-0.0007681 1,-0.00225250,0.00291382,-0.00124018,0.02722154,-0.00157480,-0.0212671 8,0.06316022,-0.06598739,-0.12570768,0.00441824,-0.00726803,0.00021213 ,0.00042168,-0.00003087,0.00014109,0.00028719,-0.00004505,-0.00004607, 0.00013006,-0.00003067,0.00029130,-0.00014119,-0.00010765,-0.00013049, -0.00037189,0.00005543,-0.00011392,0.00401615,-0.00030964,0.00053555,- 0.00114993,0.00073018,-0.00067820,-0.09733402,0.07368388,0.14700322,-0 .01077134,-0.00342431,0.02479545,-0.00234713,-0.00283827,-0.00090384,- 0.00167076,0.00298975,-0.00089729,0.00556162,0.00041948,0.00150944,0.0 0108983,-0.01099861,0.00457897,-0.09226793,-0.04163417,0.06673121,0.00 025104,-0.00012062,0.00024678,0.00028460,0.00004617,0.00014805,0.00009 193,0.00001745,0.00011140,-0.00160245,-0.00004835,-0.00069444,0.001952 29,0.00209774,0.00270226,-0.00041281,-0.00009927,-0.00001306,-0.000012 82,0.00004279,-0.00005507,-0.00020440,0.00012265,-0.00095491,0.0998507 0,0.00674578,0.00646872,-0.00889502,-0.00002298,-0.00034453,0.00002156 ,0.00001321,0.00053891,-0.00012286,0.00053290,-0.00303979,-0.00037664, -0.01612398,-0.03133746,0.02191958,-0.04576636,-0.07483908,0.06229705, 0.00001740,-0.00006855,0.00010564,-0.00002819,0.00001636,0.00000615,0. 00001341,0.00007203,-0.00006989,0.00026992,0.00045954,-0.00083324,0.00 131404,-0.00069215,-0.00057342,0.00011552,0.00003968,-0.00006755,-0.00 054554,-0.00018978,0.00017028,-0.00012231,-0.00072893,0.00022650,0.053 55395,0.10370413,0.02721865,0.00159785,-0.02125916,-0.00224746,-0.0029 1165,-0.00123829,-0.00201692,0.00215996,-0.00076749,0.00441928,0.00011 917,0.00148679,0.00441107,0.00726341,0.00022229,0.06312350,0.06601704, -0.12564051,0.00028667,0.00004512,-0.00004611,0.00042138,0.00003103,0. 00014104,0.00014575,-0.00002732,0.00026362,-0.00114962,-0.00073024,-0. 00067924,0.00401733,0.00031147,0.00053782,-0.00037144,-0.00005578,-0.0 0011355,-0.00014151,0.00010761,-0.00013030,-0.00095521,-0.00022727,0.0 0001699,-0.09729139,-0.07373186,0.14691385,-0.00948048,-0.00021906,0.0 0011449,0.01162583,0.01305252,0.00280434,-0.02793779,-0.00156209,0.027 49019,-0.01869896,0.00126156,-0.00843293,0.00133921,0.00739497,-0.0045 3985,0.00281191,-0.00746162,-0.00272660,0.00143394,0.00303164,0.012277 13,0.00395963,0.00045748,0.00195463,-0.00265549,-0.00049023,-0.0012990 0,0.00018489,-0.00000919,0.00012141,0.00085928,0.00018179,0.00046502,0 .00053162,-0.00010741,0.00035714,-0.00024978,0.00026756,-0.00054178,0. 00009266,-0.00001361,0.00014630,0.00020709,0.00003309,0.00013011,0.035 97811,0.00118227,-0.00040456,0.00002876,0.00486212,-0.03293425,-0.0272 9021,0.01064271,-0.07987757,-0.07987569,0.00149413,0.00061076,-0.00010 604,-0.00075267,-0.00072664,0.00041757,0.00008378,0.00092120,0.0002856 8,-0.00187966,0.00602539,0.00665174,-0.00052005,-0.00299704,-0.0003136 3,0.00048877,-0.00041803,-0.00003684,-0.00012095,-0.00003884,-0.000113 00,-0.00007458,-0.00004663,-0.00007608,-0.00003946,-0.00001170,-0.0001 9608,0.00059490,0.00003214,0.00057776,-0.00001750,0.00007205,0.0000274 0,-0.00012666,-0.00005889,0.00003076,-0.01581704,0.10985278,-0.0038285 0,-0.00006667,0.00027057,0.00392946,-0.00771449,-0.00114120,0.03021746 ,-0.08799064,-0.17187714,-0.01308220,0.00077617,-0.00619302,0.00066939 ,0.00383166,-0.00178462,0.00201383,-0.00343292,-0.00164422,0.00797711, -0.00594698,-0.01980383,0.00122328,0.00011343,0.00046632,-0.00129867,0 .00003679,0.00060197,-0.00003069,-0.00003621,-0.00004503,0.00039343,0. 00008055,0.00018269,0.00034401,-0.00018318,-0.00012256,-0.00030249,0.0 0054951,-0.00010723,0.00011171,0.00006988,0.00026384,-0.00001417,-0.00 007668,0.00029099,-0.02832172,0.09998958,0.20064214||-0.00002105,0.000 00945,0.00000549,0.00000445,0.00002891,0.00000551,0.00000089,-0.000035 73,0.00000779,-0.00002497,-0.00001023,0.00001080,0.00001863,0.00003369 ,-0.00001397,0.00001910,-0.00002724,-0.00001120,0.00000134,0.00000118, 0.00000245,0.00001087,0.00000225,0.00000561,0.00000611,-0.00000197,-0. 00000035,0.00000084,0.00000188,0.00000501,-0.00001485,-0.00000269,-0.0 0001167,-0.00000412,0.00000064,-0.00000254,-0.00000060,-0.00000071,0.0 0000033,-0.00000325,0.00000170,-0.00000321,-0.00000055,-0.00000117,-0. 00000091,0.00000717,0.00000004,0.00000085|||@ TO SEE A WORLD IN A GRAIN OF SAND AND A HEAVEN IN A WILD FLOWER HOLD INFINITY IN THE PALM OF YOUR HAND AND ETERNITY IN AN HOUR -- WILLIAM BLAKE Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 09 14:23:53 2018.