Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8828. 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 14-Dec-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\wm1415\Transition States\Ex 1 gfprint\diels_alder_TS_P M6_gfprint.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 -0.33897 1.4422 0.51698 H 0.02499 1.02733 1.45133 H -0.16725 2.50676 0.42667 C -1.20987 0.78584 -0.29188 H -1.75196 1.31376 -1.07663 C -1.2926 -0.65099 -0.29427 H -1.89176 -1.11015 -1.08085 C -0.50594 -1.40604 0.51367 H -0.45361 -2.48224 0.4179 H -0.09075 -1.03804 1.44591 C 1.53029 0.60163 -0.25217 H 2.02252 1.15041 0.54079 H 1.34663 1.18441 -1.14654 C 1.46092 -0.75367 -0.25419 H 1.21164 -1.31277 -1.14732 H 1.88661 -1.35333 0.53985 Add virtual bond connecting atoms C11 and C1 Dist= 4.14D+00. Add virtual bond connecting atoms C11 and H2 Dist= 4.37D+00. Add virtual bond connecting atoms H12 and H2 Dist= 4.15D+00. Add virtual bond connecting atoms C14 and C8 Dist= 4.18D+00. Add virtual bond connecting atoms C14 and H10 Dist= 4.38D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0852 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0821 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3578 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.1891 calculate D2E/DX2 analytically ! ! R5 R(2,11) 2.3128 calculate D2E/DX2 analytically ! ! R6 R(2,12) 2.1987 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.0901 calculate D2E/DX2 analytically ! ! R8 R(4,6) 1.4392 calculate D2E/DX2 analytically ! ! R9 R(6,7) 1.0902 calculate D2E/DX2 analytically ! ! R10 R(6,8) 1.3571 calculate D2E/DX2 analytically ! ! R11 R(8,9) 1.0817 calculate D2E/DX2 analytically ! ! R12 R(8,10) 1.0848 calculate D2E/DX2 analytically ! ! R13 R(8,14) 2.2099 calculate D2E/DX2 analytically ! ! R14 R(10,14) 2.3192 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0827 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0832 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.3571 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.0828 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.0823 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.2499 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 122.9053 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 121.8467 calculate D2E/DX2 analytically ! ! A4 A(3,1,11) 102.2938 calculate D2E/DX2 analytically ! ! A5 A(4,1,11) 98.7877 calculate D2E/DX2 analytically ! ! A6 A(1,2,12) 85.799 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 120.9107 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 121.3639 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 116.9804 calculate D2E/DX2 analytically ! ! A10 A(4,6,7) 116.9532 calculate D2E/DX2 analytically ! ! A11 A(4,6,8) 121.409 calculate D2E/DX2 analytically ! ! A12 A(7,6,8) 120.917 calculate D2E/DX2 analytically ! ! A13 A(6,8,9) 121.9293 calculate D2E/DX2 analytically ! ! A14 A(6,8,10) 123.0055 calculate D2E/DX2 analytically ! ! A15 A(6,8,14) 98.326 calculate D2E/DX2 analytically ! ! A16 A(9,8,10) 113.2693 calculate D2E/DX2 analytically ! ! A17 A(9,8,14) 102.7014 calculate D2E/DX2 analytically ! ! A18 A(1,11,12) 86.3453 calculate D2E/DX2 analytically ! ! A19 A(1,11,13) 86.4882 calculate D2E/DX2 analytically ! ! A20 A(1,11,14) 109.8981 calculate D2E/DX2 analytically ! ! A21 A(2,11,13) 113.5023 calculate D2E/DX2 analytically ! ! A22 A(2,11,14) 98.7227 calculate D2E/DX2 analytically ! ! A23 A(12,11,13) 114.1491 calculate D2E/DX2 analytically ! ! A24 A(12,11,14) 122.0411 calculate D2E/DX2 analytically ! ! A25 A(13,11,14) 121.8319 calculate D2E/DX2 analytically ! ! A26 A(8,14,11) 109.8641 calculate D2E/DX2 analytically ! ! A27 A(8,14,15) 85.9439 calculate D2E/DX2 analytically ! ! A28 A(8,14,16) 86.0767 calculate D2E/DX2 analytically ! ! A29 A(10,14,11) 98.9492 calculate D2E/DX2 analytically ! ! A30 A(10,14,15) 112.7867 calculate D2E/DX2 analytically ! ! A31 A(10,14,16) 69.9644 calculate D2E/DX2 analytically ! ! A32 A(11,14,15) 121.9164 calculate D2E/DX2 analytically ! ! A33 A(11,14,16) 122.1512 calculate D2E/DX2 analytically ! ! A34 A(15,14,16) 114.1812 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,12) -77.0798 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) 118.7615 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,5) 164.0726 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,6) -26.1144 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,5) 1.2453 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,6) 171.0583 calculate D2E/DX2 analytically ! ! D7 D(11,1,4,5) -109.2212 calculate D2E/DX2 analytically ! ! D8 D(11,1,4,6) 60.5918 calculate D2E/DX2 analytically ! ! D9 D(3,1,11,12) 59.4176 calculate D2E/DX2 analytically ! ! D10 D(3,1,11,13) -55.0789 calculate D2E/DX2 analytically ! ! D11 D(3,1,11,14) -177.746 calculate D2E/DX2 analytically ! ! D12 D(4,1,11,12) -175.1223 calculate D2E/DX2 analytically ! ! D13 D(4,1,11,13) 70.3812 calculate D2E/DX2 analytically ! ! D14 D(4,1,11,14) -52.286 calculate D2E/DX2 analytically ! ! D15 D(1,2,11,12) 122.3604 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,7) -170.202 calculate D2E/DX2 analytically ! ! D17 D(1,4,6,8) 0.1539 calculate D2E/DX2 analytically ! ! D18 D(5,4,6,7) -0.0057 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,8) 170.3502 calculate D2E/DX2 analytically ! ! D20 D(4,6,8,9) -170.7883 calculate D2E/DX2 analytically ! ! D21 D(4,6,8,10) 25.5088 calculate D2E/DX2 analytically ! ! D22 D(4,6,8,14) -60.116 calculate D2E/DX2 analytically ! ! D23 D(7,6,8,9) -0.8124 calculate D2E/DX2 analytically ! ! D24 D(7,6,8,10) -164.5154 calculate D2E/DX2 analytically ! ! D25 D(7,6,8,14) 109.8599 calculate D2E/DX2 analytically ! ! D26 D(6,8,14,11) 51.89 calculate D2E/DX2 analytically ! ! D27 D(6,8,14,15) -70.6521 calculate D2E/DX2 analytically ! ! D28 D(6,8,14,16) 174.7353 calculate D2E/DX2 analytically ! ! D29 D(9,8,14,11) 177.4037 calculate D2E/DX2 analytically ! ! D30 D(9,8,14,15) 54.8616 calculate D2E/DX2 analytically ! ! D31 D(9,8,14,16) -59.751 calculate D2E/DX2 analytically ! ! D32 D(1,11,14,8) 0.1938 calculate D2E/DX2 analytically ! ! D33 D(1,11,14,10) -26.0204 calculate D2E/DX2 analytically ! ! D34 D(1,11,14,15) 98.0346 calculate D2E/DX2 analytically ! ! D35 D(1,11,14,16) -97.9211 calculate D2E/DX2 analytically ! ! D36 D(2,11,14,8) 26.4398 calculate D2E/DX2 analytically ! ! D37 D(2,11,14,10) 0.2256 calculate D2E/DX2 analytically ! ! D38 D(2,11,14,15) 124.2806 calculate D2E/DX2 analytically ! ! D39 D(2,11,14,16) -71.675 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,8) 98.6216 calculate D2E/DX2 analytically ! ! D41 D(12,11,14,10) 72.4075 calculate D2E/DX2 analytically ! ! D42 D(12,11,14,15) -163.5376 calculate D2E/DX2 analytically ! ! D43 D(12,11,14,16) 0.5068 calculate D2E/DX2 analytically ! ! D44 D(13,11,14,8) -98.3188 calculate D2E/DX2 analytically ! ! D45 D(13,11,14,10) -124.533 calculate D2E/DX2 analytically ! ! D46 D(13,11,14,15) -0.478 calculate D2E/DX2 analytically ! ! D47 D(13,11,14,16) 163.5664 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 -0.338970 1.442198 0.516982 2 1 0 0.024993 1.027334 1.451325 3 1 0 -0.167251 2.506764 0.426674 4 6 0 -1.209873 0.785838 -0.291875 5 1 0 -1.751956 1.313755 -1.076631 6 6 0 -1.292597 -0.650989 -0.294271 7 1 0 -1.891759 -1.110146 -1.080851 8 6 0 -0.505943 -1.406039 0.513671 9 1 0 -0.453605 -2.482241 0.417900 10 1 0 -0.090750 -1.038039 1.445913 11 6 0 1.530285 0.601634 -0.252170 12 1 0 2.022519 1.150414 0.540793 13 1 0 1.346634 1.184406 -1.146535 14 6 0 1.460920 -0.753667 -0.254191 15 1 0 1.211636 -1.312773 -1.147317 16 1 0 1.886609 -1.353328 0.539851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085163 0.000000 3 H 1.082102 1.809857 0.000000 4 C 1.357767 2.149875 2.136577 0.000000 5 H 2.133689 3.103248 2.488873 1.090134 0.000000 6 C 2.439051 2.756795 3.428931 1.439208 2.164097 7 H 3.388021 3.828142 4.281191 2.163841 2.427933 8 C 2.853129 2.661276 3.928398 2.439005 3.388051 9 H 3.927363 3.689734 4.997224 3.428711 4.281229 10 H 2.660094 2.068621 3.689218 2.756605 3.828024 11 C 2.189122 2.312795 2.640450 2.746629 3.458317 12 H 2.379566 2.198710 2.578333 3.357769 4.109672 13 H 2.382227 2.918952 2.552541 2.724890 3.102076 14 C 2.942131 2.853530 3.707415 3.082958 3.908096 15 H 3.572693 3.692853 4.355185 3.316573 3.960622 16 H 3.573330 3.156573 4.373952 3.854348 4.792233 6 7 8 9 10 6 C 0.000000 7 H 1.090196 0.000000 8 C 1.357091 2.133199 0.000000 9 H 2.136488 2.489415 1.081722 0.000000 10 H 2.149996 3.103767 1.084843 1.809473 0.000000 11 C 3.088608 3.915008 2.960319 3.727613 2.863524 12 H 3.864244 4.802232 3.595735 4.398008 3.174031 13 H 3.325743 3.969442 3.591480 4.374085 3.704878 14 C 2.755722 3.471441 2.209921 2.665536 2.319246 15 H 2.727055 3.110713 2.391162 2.567214 2.914881 16 H 3.361010 4.118480 2.393276 2.601138 2.197795 11 12 13 14 15 11 C 0.000000 12 H 1.082702 0.000000 13 H 1.083162 1.817980 0.000000 14 C 1.357076 2.138438 2.136695 0.000000 15 H 2.137236 3.094275 2.500825 1.082782 0.000000 16 H 2.139192 2.507428 3.094441 1.082269 1.817627 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 -0.338971 1.442198 0.516982 2 1 0 0.024993 1.027334 1.451325 3 1 0 -0.167252 2.506764 0.426674 4 6 0 -1.209873 0.785838 -0.291875 5 1 0 -1.751957 1.313754 -1.076631 6 6 0 -1.292597 -0.650989 -0.294271 7 1 0 -1.891759 -1.110147 -1.080851 8 6 0 -0.505942 -1.406039 0.513671 9 1 0 -0.453604 -2.482241 0.417900 10 1 0 -0.090750 -1.038039 1.445913 11 6 0 1.530285 0.601635 -0.252170 12 1 0 2.022518 1.150415 0.540793 13 1 0 1.346633 1.184407 -1.146535 14 6 0 1.460920 -0.753666 -0.254191 15 1 0 1.211637 -1.312772 -1.147317 16 1 0 1.886610 -1.353327 0.539851 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3417661 3.7759719 2.4053295 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.640561750329 2.725359131462 0.976954477793 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 0.047228987627 1.941380092137 2.742606861972 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H3 Shell 3 S 6 bf 6 - 6 -0.316060754969 4.737097464832 0.806297090185 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C4 Shell 4 SP 6 bf 7 - 10 -2.286329362094 1.485017761690 -0.551563732874 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 11 - 11 -3.310718212977 2.482635861198 -2.034537654013 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C6 Shell 6 SP 6 bf 12 - 15 -2.442653870280 -1.230191837529 -0.556091516688 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 16 - 16 -3.574905577177 -2.097873318442 -2.042512298294 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C8 Shell 8 SP 6 bf 17 - 20 -0.956092620219 -2.657028899126 0.970697594568 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 21 - 21 -0.857187237734 -4.690755899208 0.789716633095 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 -0.171491864357 -1.961609336497 2.732379664141 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 23 - 26 2.891818972126 1.136924930808 -0.476532156768 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 27 - 27 3.822005968458 2.173969247891 1.021950746744 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 28 - 28 2.544768392828 2.238204255798 -2.166637069606 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C14 Shell 14 SP 6 bf 29 - 32 2.760739247463 -1.424222844577 -0.480351293282 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 33 - 33 2.289661223715 -2.480780271406 -2.168114835442 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 34 - 34 3.565175374577 -2.557417552682 1.020170624726 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 143.6636813199 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) = 0.108730291961 A.U. after 15 cycles NFock= 14 Conv=0.55D-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=1.61D-02 Max=1.17D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.58D-03 Max=3.02D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.51D-04 Max=4.93D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=7.87D-05 Max=7.20D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.31D-05 Max=1.22D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.47D-06 Max=2.22D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=4.96D-07 Max=3.97D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 43 RMS=7.84D-08 Max=8.56D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 4 RMS=1.58D-08 Max=1.36D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.27D-09 Max=1.00D-08 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 -- -1.05887 -0.95762 -0.93318 -0.80526 -0.75248 Alpha occ. eigenvalues -- -0.66018 -0.62068 -0.58880 -0.53645 -0.51502 Alpha occ. eigenvalues -- -0.50731 -0.46089 -0.45563 -0.43932 -0.42893 Alpha occ. eigenvalues -- -0.33535 -0.33265 Alpha virt. eigenvalues -- 0.01644 0.03776 0.09281 0.17707 0.19505 Alpha virt. eigenvalues -- 0.20994 0.21516 0.21692 0.21981 0.22192 Alpha virt. eigenvalues -- 0.22882 0.23616 0.23707 0.23880 0.24628 Alpha virt. eigenvalues -- 0.24636 0.24904 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05887 -0.95762 -0.93318 -0.80526 -0.75248 1 1 C 1S 0.35376 -0.09483 0.47235 0.36062 -0.03315 2 1PX -0.04578 0.11109 -0.06106 0.07549 0.15675 3 1PY -0.09719 0.03591 0.00625 0.08220 0.01749 4 1PZ -0.06159 0.03953 -0.06631 0.12332 0.05889 5 2 H 1S 0.16431 -0.00561 0.17142 0.23423 0.04569 6 3 H 1S 0.12218 -0.01819 0.22198 0.21478 0.01260 7 4 C 1S 0.41865 -0.28795 0.30542 -0.28036 -0.17297 8 1PX 0.08533 0.01628 0.09471 0.15933 0.01098 9 1PY -0.06324 0.06184 0.20108 0.19410 -0.11316 10 1PZ 0.06348 -0.01490 0.07062 0.18320 -0.00922 11 5 H 1S 0.13890 -0.11633 0.13883 -0.19424 -0.11040 12 6 C 1S 0.41743 -0.30202 -0.29454 -0.27742 0.17651 13 1PX 0.09115 0.00525 -0.07159 0.13601 -0.02711 14 1PY 0.05377 -0.05326 0.21301 -0.21372 -0.10902 15 1PZ 0.06344 -0.01845 -0.06977 0.18302 0.00395 16 7 H 1S 0.13841 -0.12258 -0.13411 -0.19270 0.11455 17 8 C 1S 0.35022 -0.11873 -0.46874 0.36274 0.02779 18 1PX -0.03474 0.10681 0.05630 0.06439 -0.15293 19 1PY 0.10223 -0.04869 -0.00013 -0.09028 0.03390 20 1PZ -0.06106 0.04318 0.06518 0.12174 -0.06264 21 9 H 1S 0.12043 -0.02944 -0.22088 0.21554 -0.01397 22 10 H 1S 0.16291 -0.01434 -0.17175 0.23436 -0.05132 23 11 C 1S 0.27734 0.51483 0.09026 -0.11430 0.40891 24 1PX -0.04764 0.02788 -0.02632 -0.04244 0.04070 25 1PY -0.06230 -0.15204 0.08234 0.08329 0.28587 26 1PZ 0.01246 -0.00249 0.00974 0.05795 0.00108 27 12 H 1S 0.11470 0.20888 0.06716 -0.00718 0.29274 28 13 H 1S 0.11976 0.19558 0.07042 -0.04952 0.27524 29 14 C 1S 0.27540 0.50963 -0.11744 -0.12094 -0.40863 30 1PX -0.04032 0.04412 0.03088 -0.05008 -0.00841 31 1PY 0.06811 0.15204 0.07042 -0.07392 0.28894 32 1PZ 0.01239 -0.00234 -0.00867 0.05696 -0.00160 33 15 H 1S 0.11877 0.19176 -0.08083 -0.05337 -0.27518 34 16 H 1S 0.11366 0.20506 -0.07808 -0.01169 -0.29310 6 7 8 9 10 O O O O O Eigenvalues -- -0.66018 -0.62068 -0.58880 -0.53645 -0.51502 1 1 C 1S -0.24264 0.06261 -0.00936 -0.00408 0.03727 2 1PX -0.16337 -0.00567 0.08848 0.25852 0.01124 3 1PY -0.10991 0.35339 0.09604 0.03511 0.03134 4 1PZ -0.25372 -0.15241 0.14843 0.28875 0.16941 5 2 H 1S -0.24435 -0.15142 0.09992 0.23057 0.11950 6 3 H 1S -0.19143 0.26468 0.06142 0.04244 0.02725 7 4 C 1S 0.27861 -0.00495 0.02566 -0.01741 -0.01179 8 1PX -0.06099 -0.10687 -0.19801 -0.17759 -0.13187 9 1PY 0.16242 0.31087 -0.02617 -0.27280 0.01746 10 1PZ -0.12152 -0.22863 -0.14394 -0.18576 -0.04694 11 5 H 1S 0.25626 0.23800 0.14181 0.05979 0.07529 12 6 C 1S -0.27835 -0.00282 0.02286 -0.01594 -0.01826 13 1PX 0.07910 -0.14236 -0.19174 -0.14439 -0.15045 14 1PY 0.15179 -0.29677 0.05064 0.29155 -0.00241 15 1PZ 0.11988 -0.23092 -0.14238 -0.18449 -0.07261 16 7 H 1S -0.25451 0.24014 0.13869 0.06044 0.09232 17 8 C 1S 0.24322 0.06040 -0.00711 -0.00403 0.03098 18 1PX 0.15053 -0.04643 0.07770 0.25304 0.01356 19 1PY -0.13174 -0.34796 -0.10721 -0.06132 -0.09042 20 1PZ 0.25059 -0.15548 0.14867 0.28999 0.15670 21 9 H 1S 0.19390 0.26227 0.06326 0.03957 0.06706 22 10 H 1S 0.24238 -0.15294 0.10117 0.23270 0.09783 23 11 C 1S 0.14596 0.01295 -0.00405 -0.02414 0.01281 24 1PX 0.02938 0.00699 0.19216 -0.11259 -0.11927 25 1PY 0.09686 0.07354 0.03387 0.21696 -0.55389 26 1PZ -0.04558 -0.13490 0.43524 -0.20969 -0.04296 27 12 H 1S 0.07674 -0.02935 0.28193 -0.06039 -0.25904 28 13 H 1S 0.12492 0.11164 -0.24441 0.20082 -0.17593 29 14 C 1S -0.14487 0.01758 -0.00426 -0.02408 0.01119 30 1PX -0.01822 0.00006 0.18692 -0.13502 -0.06030 31 1PY 0.10072 -0.07640 -0.05441 -0.20368 0.56348 32 1PZ 0.03947 -0.13522 0.43473 -0.21153 -0.04715 33 15 H 1S -0.12156 0.11449 -0.24425 0.20199 -0.17269 34 16 H 1S -0.07943 -0.02639 0.28125 -0.06083 -0.26262 11 12 13 14 15 O O O O O Eigenvalues -- -0.50731 -0.46089 -0.45563 -0.43932 -0.42893 1 1 C 1S -0.04914 -0.04352 -0.00017 0.00699 0.00165 2 1PX 0.10730 0.11420 0.31060 -0.02993 -0.10618 3 1PY 0.48254 -0.06602 0.00212 0.32800 0.07602 4 1PZ -0.07403 0.31466 -0.23492 -0.05865 -0.20272 5 2 H 1S -0.16035 0.23024 -0.06958 -0.17411 -0.16804 6 3 H 1S 0.34275 -0.08316 0.05659 0.27290 0.06203 7 4 C 1S -0.05694 0.07559 -0.02143 0.05009 -0.02063 8 1PX -0.16577 -0.24881 0.30923 -0.03054 0.11453 9 1PY 0.02262 0.03662 -0.14429 -0.41579 0.00550 10 1PZ -0.22509 -0.20604 -0.28830 0.17014 0.12689 11 5 H 1S 0.15629 0.27879 -0.02796 -0.23050 -0.14031 12 6 C 1S 0.05540 -0.07408 -0.02393 0.05040 0.02048 13 1PX 0.14908 0.23685 0.33534 0.01627 -0.11348 14 1PY 0.00002 0.00308 0.10844 0.41615 0.01264 15 1PZ 0.22204 0.22011 -0.27448 0.16797 -0.12737 16 7 H 1S -0.14707 -0.27832 -0.04229 -0.22772 0.14310 17 8 C 1S 0.05304 0.04321 0.00139 0.00679 -0.00171 18 1PX -0.05375 -0.13538 0.29815 -0.06317 0.11335 19 1PY 0.48540 -0.05035 -0.03720 -0.32065 0.06694 20 1PZ 0.09459 -0.30464 -0.24584 -0.05816 0.20331 21 9 H 1S -0.33815 0.08098 0.05919 0.27125 -0.06559 22 10 H 1S 0.17203 -0.22813 -0.07733 -0.17205 0.16910 23 11 C 1S -0.01436 -0.00397 -0.01990 0.00521 0.00378 24 1PX -0.00170 0.10264 -0.30531 0.14396 0.16955 25 1PY -0.03504 -0.00793 -0.04086 -0.07394 -0.00624 26 1PZ -0.03675 0.23875 0.19308 -0.03091 0.39444 27 12 H 1S -0.03868 0.18158 -0.02079 0.00310 0.30074 28 13 H 1S 0.00975 -0.18066 -0.09389 -0.02796 -0.29160 29 14 C 1S 0.01591 0.00491 -0.01977 0.00662 -0.00380 30 1PX -0.00681 -0.08814 -0.30116 0.14879 -0.16791 31 1PY 0.03231 -0.00283 0.07112 0.05850 0.01273 32 1PZ 0.03204 -0.24981 0.17871 -0.03411 -0.39439 33 15 H 1S -0.03135 0.18720 -0.08178 -0.02520 0.29103 34 16 H 1S 0.00860 -0.18031 -0.02840 0.00022 -0.30035 16 17 18 19 20 O O V V V Eigenvalues -- -0.33535 -0.33265 0.01644 0.03776 0.09281 1 1 C 1S 0.02663 0.06292 0.05665 0.01557 -0.03644 2 1PX -0.11412 0.44797 0.46566 -0.05912 -0.34162 3 1PY 0.01152 -0.17499 -0.14601 0.00576 0.10229 4 1PZ 0.12732 -0.25177 -0.30077 0.04592 0.19465 5 2 H 1S 0.07422 0.05152 -0.01613 0.05846 0.01315 6 3 H 1S -0.00137 -0.03643 -0.00648 0.00081 -0.01834 7 4 C 1S -0.00525 -0.00300 0.00612 -0.01567 -0.05135 8 1PX 0.15578 0.36524 -0.29083 0.29565 0.32967 9 1PY -0.00046 -0.05537 0.06405 -0.01744 -0.01889 10 1PZ -0.10702 -0.35063 0.24730 -0.23446 -0.29716 11 5 H 1S -0.00568 0.04406 0.02487 0.00891 0.00399 12 6 C 1S -0.00513 -0.00205 0.00529 0.01580 0.05079 13 1PX 0.38514 -0.11146 -0.27738 -0.31696 -0.32857 14 1PY -0.00022 -0.02086 -0.03179 0.01366 0.01896 15 1PZ -0.34082 0.13621 0.23218 0.25220 0.29478 16 7 H 1S 0.03146 -0.03224 0.02537 -0.00678 -0.00477 17 8 C 1S 0.06348 -0.01705 0.05552 -0.01162 0.03406 18 1PX 0.29711 -0.38144 0.47663 0.09790 0.34369 19 1PY 0.09922 -0.07636 0.09337 0.00639 0.06216 20 1PZ -0.12110 0.25797 -0.29898 -0.07106 -0.19125 21 9 H 1S -0.03100 0.02105 -0.00572 0.00051 0.01811 22 10 H 1S 0.08551 0.02456 -0.01103 -0.05783 -0.01313 23 11 C 1S -0.04062 -0.06320 -0.02640 -0.05026 0.04365 24 1PX 0.52761 0.09333 0.11591 0.53183 -0.33875 25 1PY -0.08948 -0.06947 -0.03179 -0.07939 0.05504 26 1PZ -0.21702 -0.01085 -0.05080 -0.21237 0.14081 27 12 H 1S -0.00083 -0.03732 -0.04103 0.03435 0.00393 28 13 H 1S 0.00362 -0.07128 -0.03431 0.02556 0.00212 29 14 C 1S -0.07235 0.00800 -0.02966 0.04527 -0.04106 30 1PX 0.41121 0.36091 0.16531 -0.52780 0.33803 31 1PY 0.06777 -0.01112 0.02071 -0.02074 0.01858 32 1PZ -0.14208 -0.16500 -0.06904 0.20815 -0.13863 33 15 H 1S -0.05430 0.04580 -0.03125 -0.02687 -0.00143 34 16 H 1S -0.02898 0.02158 -0.03690 -0.03575 -0.00293 21 22 23 24 25 V V V V V Eigenvalues -- 0.17707 0.19505 0.20994 0.21516 0.21692 1 1 C 1S -0.01464 -0.10343 -0.02911 0.04791 0.14145 2 1PX 0.10191 0.20420 0.01664 0.01435 -0.14727 3 1PY 0.18619 0.02159 0.05215 0.00347 -0.42321 4 1PZ -0.00097 0.30869 -0.01164 0.03921 0.01204 5 2 H 1S 0.08493 -0.25272 0.04074 -0.06727 -0.23413 6 3 H 1S -0.24285 0.06825 -0.03246 -0.03527 0.31734 7 4 C 1S -0.20647 0.02442 0.03586 -0.02009 -0.25125 8 1PX 0.05624 0.27419 0.01199 0.02594 -0.11869 9 1PY 0.57947 0.01456 0.02353 -0.01431 -0.13817 10 1PZ 0.02811 0.29582 0.01225 0.01501 -0.11251 11 5 H 1S -0.08360 0.34994 -0.02130 0.04899 0.11541 12 6 C 1S 0.20754 0.02099 0.03459 0.02701 -0.23801 13 1PX 0.01250 0.26790 0.00856 -0.02476 -0.09717 14 1PY 0.58152 -0.04834 -0.02424 -0.01521 0.15455 15 1PZ -0.02476 0.29548 0.01130 -0.01275 -0.10910 16 7 H 1S 0.08446 0.35033 -0.02102 -0.05254 0.11060 17 8 C 1S 0.01445 -0.10205 -0.02847 -0.04862 0.13545 18 1PX -0.07855 0.19909 0.00932 -0.01137 -0.09333 19 1PY 0.19446 -0.04646 -0.05287 -0.00839 0.42983 20 1PZ 0.00328 0.30487 -0.01301 -0.03814 0.01657 21 9 H 1S 0.24141 0.06607 -0.03216 0.02276 0.31596 22 10 H 1S -0.08579 -0.25011 0.04121 0.07148 -0.23183 23 11 C 1S -0.00508 0.00785 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1S -0.01137 0.01405 -0.06132 0.07446 -0.37489 28 13 H 1S -0.00510 -0.00841 -0.09639 0.03761 -0.22254 29 14 C 1S 0.00453 0.07255 0.08434 0.05034 -0.49994 30 1PX -0.01554 0.02013 0.00459 0.01338 -0.10188 31 1PY 0.02003 0.09607 -0.06679 -0.02496 -0.13125 32 1PZ -0.00211 0.01590 -0.01574 0.02211 -0.07954 33 15 H 1S 0.00445 0.00829 -0.09491 -0.03222 0.21323 34 16 H 1S 0.01214 -0.01324 -0.06084 -0.07052 0.36870 31 32 33 34 V V V V Eigenvalues -- 0.23880 0.24628 0.24636 0.24904 1 1 C 1S 0.10084 0.04550 0.08458 0.31874 2 1PX -0.13692 0.02366 0.02673 0.02858 3 1PY 0.13624 -0.00335 -0.02499 -0.10740 4 1PZ -0.23756 0.02666 0.04425 0.15983 5 2 H 1S 0.17640 -0.05769 -0.11058 -0.38849 6 3 H 1S -0.18868 -0.03432 -0.03777 -0.10069 7 4 C 1S -0.30927 0.01221 0.00072 0.03704 8 1PX 0.03956 -0.01547 -0.03575 -0.18878 9 1PY -0.24299 -0.00275 0.01322 0.05876 10 1PZ 0.11529 -0.00830 -0.03161 -0.25824 11 5 H 1S 0.38163 -0.02094 -0.03769 -0.25995 12 6 C 1S -0.30424 -0.00577 0.00916 -0.03651 13 1PX 0.06792 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1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.86305 17 8 C 1S 0.00000 1.12340 18 1PX 0.00000 0.00000 0.99821 19 1PY 0.00000 0.00000 0.00000 1.09297 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.06886 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.86190 22 10 H 1S 0.00000 0.84726 23 11 C 1S 0.00000 0.00000 1.11785 24 1PX 0.00000 0.00000 0.00000 1.02447 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02708 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.11704 27 12 H 1S 0.00000 0.86156 28 13 H 1S 0.00000 0.00000 0.85461 29 14 C 1S 0.00000 0.00000 0.00000 1.11802 30 1PX 0.00000 0.00000 0.00000 0.00000 1.02489 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PY 1.02800 32 1PZ 0.00000 1.11756 33 15 H 1S 0.00000 0.00000 0.85448 34 16 H 1S 0.00000 0.00000 0.00000 0.86158 Gross orbital populations: 1 1 1 C 1S 1.12343 2 1PX 0.99367 3 1PY 1.09514 4 1PZ 1.06788 5 2 H 1S 0.84741 6 3 H 1S 0.86218 7 4 C 1S 1.10224 8 1PX 1.00407 9 1PY 0.99165 10 1PZ 1.04606 11 5 H 1S 0.86282 12 6 C 1S 1.10209 13 1PX 1.00827 14 1PY 0.98579 15 1PZ 1.04451 16 7 H 1S 0.86305 17 8 C 1S 1.12340 18 1PX 0.99821 19 1PY 1.09297 20 1PZ 1.06886 21 9 H 1S 0.86190 22 10 H 1S 0.84726 23 11 C 1S 1.11785 24 1PX 1.02447 25 1PY 1.02708 26 1PZ 1.11704 27 12 H 1S 0.86156 28 13 H 1S 0.85461 29 14 C 1S 1.11802 30 1PX 1.02489 31 1PY 1.02800 32 1PZ 1.11756 33 15 H 1S 0.85448 34 16 H 1S 0.86158 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.280124 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.847410 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.862178 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.144020 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862821 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.140667 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.863053 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.283433 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.861897 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.847259 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.286443 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861556 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.854610 0.000000 0.000000 0.000000 14 C 0.000000 4.288468 0.000000 0.000000 15 H 0.000000 0.000000 0.854479 0.000000 16 H 0.000000 0.000000 0.000000 0.861583 Mulliken charges: 1 1 C -0.280124 2 H 0.152590 3 H 0.137822 4 C -0.144020 5 H 0.137179 6 C -0.140667 7 H 0.136947 8 C -0.283433 9 H 0.138103 10 H 0.152741 11 C -0.286443 12 H 0.138444 13 H 0.145390 14 C -0.288468 15 H 0.145521 16 H 0.138417 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.010288 4 C -0.006841 6 C -0.003720 8 C 0.007411 11 C -0.002609 14 C -0.004530 APT charges: 1 1 C -0.280124 2 H 0.152590 3 H 0.137822 4 C -0.144020 5 H 0.137179 6 C -0.140667 7 H 0.136947 8 C -0.283433 9 H 0.138103 10 H 0.152741 11 C -0.286443 12 H 0.138444 13 H 0.145390 14 C -0.288468 15 H 0.145521 16 H 0.138417 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.010288 4 C -0.006841 6 C -0.003720 8 C 0.007411 11 C -0.002609 14 C -0.004530 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3256 Y= -0.0035 Z= 0.1344 Tot= 0.3522 N-N= 1.436636813199D+02 E-N=-2.453074991290D+02 KE=-2.102518801896D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.058873 -1.074010 2 O -0.957618 -0.974468 3 O -0.933182 -0.943636 4 O -0.805261 -0.816591 5 O -0.752480 -0.778551 6 O -0.660176 -0.681519 7 O -0.620681 -0.612377 8 O -0.588799 -0.586239 9 O -0.536455 -0.502106 10 O -0.515017 -0.490813 11 O -0.507310 -0.505024 12 O -0.460886 -0.479785 13 O -0.455628 -0.447748 14 O -0.439316 -0.447076 15 O -0.428927 -0.459536 16 O -0.335348 -0.356352 17 O -0.332651 -0.356764 18 V 0.016442 -0.262453 19 V 0.037758 -0.252349 20 V 0.092806 -0.219674 21 V 0.177068 -0.175485 22 V 0.195048 -0.200717 23 V 0.209939 -0.237608 24 V 0.215161 -0.160320 25 V 0.216915 -0.197641 26 V 0.219808 -0.165834 27 V 0.221920 -0.242414 28 V 0.228815 -0.244853 29 V 0.236160 -0.196245 30 V 0.237073 -0.235543 31 V 0.238799 -0.203486 32 V 0.246285 -0.207965 33 V 0.246357 -0.219645 34 V 0.249036 -0.209127 Total kinetic energy from orbitals=-2.102518801896D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 40.226 0.786 56.982 12.393 -0.722 25.931 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 -0.017608832 0.007966761 0.007300238 2 1 0.000015289 -0.000033415 0.000014654 3 1 -0.000003579 0.000005162 -0.000024918 4 6 -0.000001957 0.000020424 -0.000069615 5 1 0.000011869 -0.000009291 0.000015195 6 6 -0.000044838 -0.000004783 0.000002382 7 1 -0.000002130 -0.000018404 -0.000004378 8 6 -0.017354764 -0.005751224 0.006818056 9 1 0.000002394 -0.000023748 -0.000015499 10 1 0.000000977 -0.000002455 -0.000011217 11 6 0.017600764 -0.007941257 -0.007203589 12 1 0.000032569 0.000013733 0.000005159 13 1 -0.000011112 -0.000005897 -0.000031991 14 6 0.017350617 0.005775925 -0.006772343 15 1 0.000015594 0.000001433 -0.000016236 16 1 -0.000002862 0.000007036 -0.000005898 ------------------------------------------------------------------- Cartesian Forces: Max 0.017608832 RMS 0.005796210 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016008950 RMS 0.002496585 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 --- -0.01878 0.00170 0.00624 0.00860 0.01026 Eigenvalues --- 0.01188 0.01324 0.01504 0.01606 0.01874 Eigenvalues --- 0.02114 0.02360 0.02541 0.02661 0.03091 Eigenvalues --- 0.03415 0.04017 0.04282 0.04509 0.05435 Eigenvalues --- 0.05855 0.06007 0.06632 0.08082 0.09180 Eigenvalues --- 0.10758 0.10970 0.12156 0.21797 0.22671 Eigenvalues --- 0.25009 0.26086 0.26442 0.27074 0.27231 Eigenvalues --- 0.27332 0.27688 0.27917 0.40333 0.60215 Eigenvalues --- 0.61675 0.69314 Eigenvectors required to have negative eigenvalues: R13 R4 D21 D4 D24 1 -0.52541 -0.49678 0.24370 -0.21821 0.19271 D42 D47 D3 A6 D2 1 0.18003 -0.17499 -0.17088 -0.15838 0.13663 RFO step: Lambda0=1.315813047D-02 Lambda=-3.64151261D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.650 Iteration 1 RMS(Cart)= 0.02580670 RMS(Int)= 0.00145689 Iteration 2 RMS(Cart)= 0.00113813 RMS(Int)= 0.00085544 Iteration 3 RMS(Cart)= 0.00000164 RMS(Int)= 0.00085544 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00085544 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05066 -0.00006 0.00000 -0.00002 0.00056 2.05122 R2 2.04488 0.00001 0.00000 0.00130 0.00130 2.04617 R3 2.56581 0.00071 0.00000 0.02473 0.02478 2.59059 R4 4.13684 0.01506 0.00000 -0.15071 -0.15102 3.98583 R5 4.37055 0.00371 0.00000 -0.00822 -0.00834 4.36220 R6 4.15496 0.00194 0.00000 0.07619 0.07609 4.23105 R7 2.06005 -0.00002 0.00000 -0.00112 -0.00112 2.05893 R8 2.71971 0.00112 0.00000 -0.03319 -0.03299 2.68672 R9 2.06017 0.00001 0.00000 -0.00103 -0.00103 2.05914 R10 2.56453 0.00049 0.00000 0.02428 0.02443 2.58896 R11 2.04416 0.00003 0.00000 0.00126 0.00126 2.04541 R12 2.05006 -0.00075 0.00000 -0.00008 0.00043 2.05049 R13 4.17615 0.01601 0.00000 -0.15805 -0.15793 4.01822 R14 4.38274 0.00329 0.00000 -0.00324 -0.00353 4.37921 R15 2.04601 -0.00116 0.00000 0.00014 0.00026 2.04627 R16 2.04688 0.00003 0.00000 0.00127 0.00127 2.04815 R17 2.56450 -0.00110 0.00000 0.02839 0.02819 2.59269 R18 2.04616 0.00001 0.00000 0.00097 0.00097 2.04713 R19 2.04519 -0.00001 0.00000 0.00065 0.00065 2.04585 A1 1.97658 0.00021 0.00000 -0.00004 -0.00124 1.97534 A2 2.14510 0.00046 0.00000 -0.01064 -0.01357 2.13153 A3 2.12663 -0.00025 0.00000 -0.01410 -0.01460 2.11203 A4 1.78536 0.00004 0.00000 -0.00791 -0.00810 1.77726 A5 1.72417 0.00308 0.00000 0.03154 0.03183 1.75600 A6 1.49747 0.00499 0.00000 -0.06100 -0.06072 1.43676 A7 2.11029 -0.00010 0.00000 -0.00791 -0.00773 2.10256 A8 2.11820 0.00019 0.00000 -0.01284 -0.01341 2.10479 A9 2.04169 -0.00001 0.00000 0.01727 0.01742 2.05911 A10 2.04122 0.00013 0.00000 0.01736 0.01748 2.05870 A11 2.11899 -0.00004 0.00000 -0.01305 -0.01352 2.10547 A12 2.11040 -0.00001 0.00000 -0.00786 -0.00776 2.10264 A13 2.12807 -0.00004 0.00000 -0.01224 -0.01262 2.11545 A14 2.14685 0.00083 0.00000 -0.00952 -0.01161 2.13524 A15 1.71611 0.00330 0.00000 0.03220 0.03250 1.74861 A16 1.97692 -0.00020 0.00000 -0.00107 -0.00294 1.97398 A17 1.79248 -0.00045 0.00000 -0.01707 -0.01720 1.77528 A18 1.50701 -0.00097 0.00000 0.04620 0.04635 1.55336 A19 1.50950 0.00073 0.00000 0.06023 0.06118 1.57069 A20 1.91808 -0.00051 0.00000 0.00331 0.00317 1.92126 A21 1.98099 -0.00012 0.00000 0.06451 0.06445 2.04544 A22 1.72304 0.00038 0.00000 0.00090 0.00163 1.72467 A23 1.99228 -0.00028 0.00000 0.00006 -0.00359 1.98869 A24 2.13002 0.00120 0.00000 -0.01244 -0.01342 2.11660 A25 2.12637 -0.00073 0.00000 -0.01756 -0.01966 2.10671 A26 1.91749 -0.00138 0.00000 -0.00015 -0.00056 1.91693 A27 1.50000 0.00099 0.00000 0.06462 0.06570 1.56570 A28 1.50232 0.00023 0.00000 0.04861 0.04918 1.55150 A29 1.72699 -0.00009 0.00000 -0.00486 -0.00369 1.72330 A30 1.96850 -0.00011 0.00000 0.06957 0.06931 2.03781 A31 1.22111 0.00035 0.00000 0.04555 0.04539 1.26650 A32 2.12784 -0.00067 0.00000 -0.01694 -0.01906 2.10878 A33 2.13194 0.00075 0.00000 -0.01317 -0.01464 2.11730 A34 1.99284 -0.00001 0.00000 0.00114 -0.00243 1.99040 D1 -1.34530 0.00130 0.00000 -0.02150 -0.02195 -1.36724 D2 2.07278 -0.00026 0.00000 0.07654 0.07620 2.14898 D3 2.86361 0.00205 0.00000 -0.09881 -0.09871 2.76490 D4 -0.45578 0.00263 0.00000 -0.12073 -0.12033 -0.57611 D5 0.02173 0.00028 0.00000 0.00527 0.00490 0.02663 D6 2.98553 0.00085 0.00000 -0.01665 -0.01672 2.96881 D7 -1.90627 -0.00189 0.00000 -0.00203 -0.00184 -1.90811 D8 1.05753 -0.00132 0.00000 -0.02395 -0.02346 1.03406 D9 1.03703 -0.00038 0.00000 0.00799 0.00847 1.04550 D10 -0.96131 -0.00012 0.00000 0.01831 0.01806 -0.94325 D11 -3.10225 0.00046 0.00000 0.01314 0.01344 -3.08881 D12 -3.05646 0.00053 0.00000 0.00194 0.00190 -3.05456 D13 1.22838 0.00079 0.00000 0.01226 0.01149 1.23987 D14 -0.91256 0.00136 0.00000 0.00709 0.00688 -0.90569 D15 2.13559 0.00015 0.00000 0.01357 0.01507 2.15066 D16 -2.97058 -0.00056 0.00000 0.02661 0.02660 -2.94398 D17 0.00269 -0.00006 0.00000 0.00244 0.00240 0.00509 D18 -0.00010 -0.00002 0.00000 0.00320 0.00315 0.00305 D19 2.97317 0.00048 0.00000 -0.02098 -0.02106 2.95212 D20 -2.98082 -0.00046 0.00000 0.01958 0.01941 -2.96140 D21 0.44521 -0.00304 0.00000 0.12119 0.12081 0.56602 D22 -1.04922 0.00135 0.00000 0.01681 0.01627 -1.03296 D23 -0.01418 0.00007 0.00000 -0.00318 -0.00301 -0.01719 D24 -2.87134 -0.00252 0.00000 0.09844 0.09839 -2.77295 D25 1.91742 0.00188 0.00000 -0.00594 -0.00615 1.91126 D26 0.90565 -0.00158 0.00000 -0.00097 -0.00083 0.90482 D27 -1.23311 -0.00104 0.00000 -0.00753 -0.00673 -1.23984 D28 3.04971 -0.00090 0.00000 0.00361 0.00303 3.05274 D29 3.09628 -0.00052 0.00000 -0.00772 -0.00819 3.08808 D30 0.95752 0.00003 0.00000 -0.01429 -0.01410 0.94342 D31 -1.04285 0.00016 0.00000 -0.00314 -0.00433 -1.04718 D32 0.00338 0.00019 0.00000 -0.00293 -0.00290 0.00048 D33 -0.45414 0.00083 0.00000 -0.00697 -0.00642 -0.46056 D34 1.71103 0.00020 0.00000 0.07084 0.07070 1.78172 D35 -1.70904 0.00051 0.00000 -0.05836 -0.05792 -1.76696 D36 0.46146 -0.00033 0.00000 0.00246 0.00189 0.46335 D37 0.00394 0.00031 0.00000 -0.00158 -0.00163 0.00231 D38 2.16911 -0.00032 0.00000 0.07622 0.07549 2.24459 D39 -1.25097 -0.00001 0.00000 -0.05297 -0.05313 -1.30409 D40 1.72127 -0.00084 0.00000 0.05212 0.05167 1.77294 D41 1.26375 -0.00019 0.00000 0.04808 0.04815 1.31190 D42 -2.85427 -0.00083 0.00000 0.12588 0.12527 -2.72900 D43 0.00885 -0.00052 0.00000 -0.00332 -0.00335 0.00550 D44 -1.71599 -0.00005 0.00000 -0.07322 -0.07303 -1.78901 D45 -2.17351 0.00059 0.00000 -0.07726 -0.07654 -2.25005 D46 -0.00834 -0.00004 0.00000 0.00054 0.00057 -0.00777 D47 2.85477 0.00027 0.00000 -0.12865 -0.12804 2.72673 Item Value Threshold Converged? Maximum Force 0.016009 0.000450 NO RMS Force 0.002497 0.000300 NO Maximum Displacement 0.086272 0.001800 NO RMS Displacement 0.025961 0.001200 NO Predicted change in Energy= 5.250501D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.309674 1.424595 0.502770 2 1 0 -0.007033 1.035315 1.469773 3 1 0 -0.131613 2.487340 0.396467 4 6 0 -1.222996 0.778760 -0.289728 5 1 0 -1.768981 1.322998 -1.059665 6 6 0 -1.302968 -0.640739 -0.292526 7 1 0 -1.904273 -1.116950 -1.066472 8 6 0 -0.473086 -1.388271 0.500849 9 1 0 -0.407952 -2.462853 0.388638 10 1 0 -0.124294 -1.039221 1.467228 11 6 0 1.490131 0.608730 -0.234674 12 1 0 2.027035 1.141631 0.540113 13 1 0 1.369053 1.171818 -1.152805 14 6 0 1.419419 -0.761433 -0.238652 15 1 0 1.234343 -1.305047 -1.157215 16 1 0 1.893782 -1.351552 0.535168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085461 0.000000 3 H 1.082789 1.809940 0.000000 4 C 1.370880 2.154119 2.140380 0.000000 5 H 2.140351 3.096010 2.481328 1.089540 0.000000 6 C 2.425847 2.755776 3.410522 1.421753 2.159151 7 H 3.385959 3.829399 4.274742 2.158978 2.443705 8 C 2.817610 2.651375 3.892025 2.425572 3.386079 9 H 3.890365 3.683310 4.957907 3.410650 4.275822 10 H 2.652345 2.077849 3.685541 2.756645 3.830177 11 C 2.109208 2.308379 2.560775 2.719007 3.436947 12 H 2.354076 2.238974 2.547808 3.373872 4.123339 13 H 2.371276 2.964820 2.526428 2.760092 3.143054 14 C 2.884128 2.860382 3.655626 3.058948 3.896770 15 H 3.548307 3.730867 4.319949 3.336660 3.992004 16 H 3.544469 3.191194 4.342643 3.864322 4.807551 6 7 8 9 10 6 C 0.000000 7 H 1.089650 0.000000 8 C 1.370019 2.139721 0.000000 9 H 2.141294 2.483501 1.082386 0.000000 10 H 2.155178 3.097418 1.085072 1.808465 0.000000 11 C 3.060379 3.897671 2.895381 3.664132 2.866807 12 H 3.867693 4.810144 3.557043 4.352518 3.200605 13 H 3.341427 3.995069 3.561194 4.329507 3.739432 14 C 2.725594 3.443633 2.126350 2.574414 2.317378 15 H 2.761691 3.145556 2.381473 2.535214 2.967197 16 H 3.377801 4.128621 2.367402 2.560164 2.244754 11 12 13 14 15 11 C 0.000000 12 H 1.082841 0.000000 13 H 1.083832 1.816541 0.000000 14 C 1.371992 2.144137 2.139083 0.000000 15 H 2.139872 3.081479 2.480530 1.083294 0.000000 16 H 2.144363 2.496746 3.080907 1.082615 1.816915 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 -0.331250 1.417270 0.504963 2 1 0 -0.009724 1.035021 1.468670 3 1 0 -0.178024 2.483692 0.396799 4 6 0 -1.238375 0.751109 -0.277766 5 1 0 -1.804517 1.282904 -1.041818 6 6 0 -1.286767 -0.669819 -0.279754 7 1 0 -1.885548 -1.159451 -1.047255 8 6 0 -0.432042 -1.398536 0.504700 9 1 0 -0.344214 -2.471426 0.391768 10 1 0 -0.080816 -1.041611 1.467314 11 6 0 1.478296 0.641501 -0.251664 12 1 0 2.011443 1.186377 0.517367 13 1 0 1.334932 1.201566 -1.168434 14 6 0 1.438051 -0.729897 -0.254929 15 1 0 1.255330 -1.277685 -1.171482 16 1 0 1.933654 -1.309155 0.513768 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4151379 3.8656485 2.4533403 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 144.1475801924 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: "\\icnas3.cc.ic.ac.uk\wm1415\Transition States\Ex 1 gfprint\diels_alder_TS_PM6_gfprint.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999925 0.000126 -0.005448 -0.010970 Ang= 1.40 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) = 0.113042482033 A.U. after 15 cycles NFock= 14 Conv=0.24D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002112784 0.005187723 0.004710368 2 1 -0.000271814 -0.000126144 0.000600512 3 1 -0.000044984 0.000169568 0.000159568 4 6 -0.002421484 -0.006054534 -0.003316367 5 1 -0.000350032 -0.000088193 0.000165760 6 6 -0.001769644 0.006254691 -0.003129676 7 1 -0.000382765 0.000115632 0.000193090 8 6 -0.001677791 -0.004974479 0.004333636 9 1 -0.000293620 -0.000207590 0.000111034 10 1 -0.000280091 0.000304901 0.000496486 11 6 0.005474949 0.003316178 -0.002645374 12 1 0.000294371 0.000078729 0.000359716 13 1 -0.000386014 0.000358188 -0.000112482 14 6 0.004666175 -0.003849939 -0.002156044 15 1 -0.000452769 -0.000339885 -0.000072151 16 1 0.000008298 -0.000144844 0.000301925 ------------------------------------------------------------------- Cartesian Forces: Max 0.006254691 RMS 0.002487706 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005632798 RMS 0.001169637 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 --- -0.04126 0.00170 0.00634 0.00860 0.01026 Eigenvalues --- 0.01212 0.01332 0.01507 0.01607 0.01874 Eigenvalues --- 0.02113 0.02354 0.02624 0.02683 0.03087 Eigenvalues --- 0.03413 0.04022 0.04294 0.04638 0.05430 Eigenvalues --- 0.05848 0.06096 0.06621 0.08061 0.09223 Eigenvalues --- 0.10753 0.10965 0.12151 0.21770 0.22651 Eigenvalues --- 0.24995 0.26086 0.26439 0.27071 0.27228 Eigenvalues --- 0.27327 0.27687 0.27916 0.40087 0.60206 Eigenvalues --- 0.61663 0.68905 Eigenvectors required to have negative eigenvalues: R13 R4 D21 D4 D24 1 -0.54122 -0.50731 0.23427 -0.20485 0.19795 D3 D42 A6 D47 R5 1 -0.17177 0.16571 -0.16541 -0.16050 -0.12590 RFO step: Lambda0=4.054110524D-04 Lambda=-4.94112349D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00948031 RMS(Int)= 0.00017459 Iteration 2 RMS(Cart)= 0.00012456 RMS(Int)= 0.00009369 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00009369 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05122 0.00015 0.00000 0.00045 0.00059 2.05181 R2 2.04617 0.00014 0.00000 -0.00072 -0.00072 2.04546 R3 2.59059 0.00514 0.00000 0.01829 0.01831 2.60889 R4 3.98583 0.00375 0.00000 -0.02497 -0.02493 3.96089 R5 4.36220 0.00134 0.00000 0.04160 0.04144 4.40364 R6 4.23105 0.00085 0.00000 0.07845 0.07852 4.30957 R7 2.05893 0.00001 0.00000 0.00020 0.00020 2.05913 R8 2.68672 -0.00279 0.00000 -0.02418 -0.02415 2.66257 R9 2.05914 0.00002 0.00000 0.00021 0.00021 2.05935 R10 2.58896 0.00506 0.00000 0.01863 0.01863 2.60759 R11 2.04541 0.00018 0.00000 -0.00052 -0.00052 2.04489 R12 2.05049 0.00001 0.00000 0.00091 0.00107 2.05156 R13 4.01822 0.00390 0.00000 -0.03976 -0.03977 3.97845 R14 4.37921 0.00137 0.00000 0.02807 0.02798 4.40719 R15 2.04627 0.00018 0.00000 0.00057 0.00055 2.04682 R16 2.04815 0.00032 0.00000 -0.00028 -0.00028 2.04786 R17 2.59269 0.00563 0.00000 0.02010 0.02008 2.61277 R18 2.04713 0.00031 0.00000 0.00007 0.00007 2.04719 R19 2.04585 0.00030 0.00000 0.00046 0.00046 2.04631 A1 1.97534 -0.00008 0.00000 0.00153 0.00127 1.97661 A2 2.13153 0.00010 0.00000 -0.00749 -0.00760 2.12393 A3 2.11203 0.00021 0.00000 -0.00401 -0.00407 2.10796 A4 1.77726 0.00012 0.00000 0.00299 0.00296 1.78022 A5 1.75600 0.00030 0.00000 -0.00850 -0.00852 1.74749 A6 1.43676 0.00116 0.00000 -0.02959 -0.02960 1.40716 A7 2.10256 -0.00008 0.00000 -0.00645 -0.00647 2.09608 A8 2.10479 0.00055 0.00000 0.00054 0.00053 2.10532 A9 2.05911 -0.00037 0.00000 0.00778 0.00777 2.06688 A10 2.05870 -0.00036 0.00000 0.00789 0.00789 2.06659 A11 2.10547 0.00055 0.00000 0.00031 0.00029 2.10575 A12 2.10264 -0.00008 0.00000 -0.00652 -0.00653 2.09611 A13 2.11545 0.00019 0.00000 -0.00588 -0.00596 2.10948 A14 2.13524 -0.00003 0.00000 -0.00956 -0.00979 2.12544 A15 1.74861 0.00033 0.00000 -0.00515 -0.00517 1.74344 A16 1.97398 0.00003 0.00000 0.00357 0.00322 1.97720 A17 1.77528 0.00019 0.00000 0.00644 0.00644 1.78172 A18 1.55336 -0.00020 0.00000 0.01889 0.01886 1.57223 A19 1.57069 0.00012 0.00000 0.01167 0.01179 1.58248 A20 1.92126 -0.00041 0.00000 -0.00237 -0.00237 1.91889 A21 2.04544 -0.00008 0.00000 0.00846 0.00839 2.05383 A22 1.72467 -0.00009 0.00000 -0.00263 -0.00254 1.72213 A23 1.98869 -0.00012 0.00000 0.00185 0.00163 1.99032 A24 2.11660 0.00041 0.00000 -0.00907 -0.00916 2.10744 A25 2.10671 -0.00010 0.00000 -0.00335 -0.00348 2.10323 A26 1.91693 -0.00049 0.00000 0.00197 0.00196 1.91890 A27 1.56570 0.00012 0.00000 0.01224 0.01238 1.57808 A28 1.55150 0.00008 0.00000 0.01625 0.01623 1.56773 A29 1.72330 -0.00016 0.00000 -0.00089 -0.00080 1.72250 A30 2.03781 -0.00011 0.00000 0.01118 0.01111 2.04892 A31 1.26650 0.00012 0.00000 0.01846 0.01859 1.28509 A32 2.10878 -0.00010 0.00000 -0.00415 -0.00432 2.10447 A33 2.11730 0.00030 0.00000 -0.00854 -0.00865 2.10865 A34 1.99040 -0.00008 0.00000 0.00141 0.00118 1.99158 D1 -1.36724 0.00015 0.00000 -0.02263 -0.02262 -1.38986 D2 2.14898 -0.00051 0.00000 0.00588 0.00592 2.15490 D3 2.76490 0.00054 0.00000 -0.03874 -0.03872 2.72618 D4 -0.57611 0.00112 0.00000 -0.02681 -0.02681 -0.60292 D5 0.02663 -0.00011 0.00000 -0.00910 -0.00909 0.01754 D6 2.96881 0.00047 0.00000 0.00282 0.00282 2.97163 D7 -1.90811 -0.00056 0.00000 -0.00503 -0.00500 -1.91311 D8 1.03406 0.00002 0.00000 0.00690 0.00691 1.04098 D9 1.04550 -0.00008 0.00000 0.00549 0.00563 1.05113 D10 -0.94325 0.00003 0.00000 0.00402 0.00402 -0.93924 D11 -3.08881 0.00019 0.00000 0.00315 0.00322 -3.08559 D12 -3.05456 0.00030 0.00000 -0.00104 -0.00098 -3.05553 D13 1.23987 0.00042 0.00000 -0.00252 -0.00259 1.23728 D14 -0.90569 0.00058 0.00000 -0.00339 -0.00338 -0.90907 D15 2.15066 0.00017 0.00000 0.00596 0.00591 2.15657 D16 -2.94398 -0.00063 0.00000 -0.01344 -0.01350 -2.95749 D17 0.00509 -0.00001 0.00000 -0.00439 -0.00439 0.00069 D18 0.00305 -0.00003 0.00000 -0.00337 -0.00337 -0.00032 D19 2.95212 0.00059 0.00000 0.00568 0.00575 2.95786 D20 -2.96140 -0.00056 0.00000 -0.00590 -0.00587 -2.96727 D21 0.56602 -0.00113 0.00000 0.03099 0.03097 0.59699 D22 -1.03296 -0.00001 0.00000 -0.00403 -0.00403 -1.03699 D23 -0.01719 0.00005 0.00000 0.00500 0.00500 -0.01218 D24 -2.77295 -0.00052 0.00000 0.04188 0.04184 -2.73111 D25 1.91126 0.00060 0.00000 0.00686 0.00684 1.91810 D26 0.90482 -0.00065 0.00000 0.00408 0.00410 0.90892 D27 -1.23984 -0.00048 0.00000 0.00292 0.00299 -1.23685 D28 3.05274 -0.00040 0.00000 0.00203 0.00202 3.05476 D29 3.08808 -0.00025 0.00000 -0.00190 -0.00200 3.08608 D30 0.94342 -0.00008 0.00000 -0.00306 -0.00310 0.94031 D31 -1.04718 0.00000 0.00000 -0.00396 -0.00408 -1.05126 D32 0.00048 0.00005 0.00000 -0.00069 -0.00071 -0.00022 D33 -0.46056 0.00018 0.00000 0.00263 0.00285 -0.45771 D34 1.78172 -0.00018 0.00000 0.01410 0.01416 1.79589 D35 -1.76696 0.00014 0.00000 -0.01849 -0.01836 -1.78533 D36 0.46335 -0.00002 0.00000 -0.00539 -0.00559 0.45776 D37 0.00231 0.00011 0.00000 -0.00206 -0.00203 0.00028 D38 2.24459 -0.00025 0.00000 0.00940 0.00928 2.25387 D39 -1.30409 0.00007 0.00000 -0.02319 -0.02325 -1.32734 D40 1.77294 -0.00029 0.00000 0.01716 0.01702 1.78996 D41 1.31190 -0.00016 0.00000 0.02049 0.02058 1.33248 D42 -2.72900 -0.00052 0.00000 0.03196 0.03189 -2.69711 D43 0.00550 -0.00020 0.00000 -0.00064 -0.00064 0.00486 D44 -1.78901 0.00023 0.00000 -0.01217 -0.01226 -1.80127 D45 -2.25005 0.00036 0.00000 -0.00884 -0.00870 -2.25876 D46 -0.00777 0.00000 0.00000 0.00262 0.00261 -0.00516 D47 2.72673 0.00032 0.00000 -0.02997 -0.02992 2.69681 Item Value Threshold Converged? Maximum Force 0.005633 0.000450 NO RMS Force 0.001170 0.000300 NO Maximum Displacement 0.041922 0.001800 NO RMS Displacement 0.009489 0.001200 NO Predicted change in Energy=-4.627848D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.302991 1.423866 0.506705 2 1 0 -0.029217 1.042276 1.485654 3 1 0 -0.129976 2.486892 0.398755 4 6 0 -1.217496 0.771858 -0.296123 5 1 0 -1.764059 1.323067 -1.060824 6 6 0 -1.296272 -0.634907 -0.298201 7 1 0 -1.901217 -1.119142 -1.064452 8 6 0 -0.461639 -1.387400 0.502553 9 1 0 -0.404555 -2.462101 0.389746 10 1 0 -0.142529 -1.041001 1.480706 11 6 0 1.482135 0.614241 -0.235661 12 1 0 2.040058 1.136746 0.531726 13 1 0 1.367815 1.173847 -1.156606 14 6 0 1.408119 -0.766389 -0.239513 15 1 0 1.230250 -1.306160 -1.161800 16 1 0 1.902466 -1.350573 0.526604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085773 0.000000 3 H 1.082410 1.810640 0.000000 4 C 1.380567 2.158671 2.146368 0.000000 5 H 2.145234 3.094037 2.480945 1.089647 0.000000 6 C 2.423433 2.756902 3.404648 1.408971 2.152692 7 H 3.389654 3.831338 4.275717 2.152600 2.446060 8 C 2.815742 2.656464 3.889848 2.423138 3.389259 9 H 3.889053 3.690874 4.956612 3.404376 4.275500 10 H 2.655182 2.086362 3.690095 2.756652 3.831129 11 C 2.096015 2.330306 2.551120 2.704904 3.423610 12 H 2.360709 2.280527 2.559224 3.380848 4.128225 13 H 2.370803 2.991746 2.527175 2.754243 3.136889 14 C 2.877840 2.883298 3.654719 3.043561 3.886270 15 H 3.547927 3.756384 4.321203 3.325510 3.986091 16 H 3.544284 3.221320 4.344342 3.862092 4.807461 6 7 8 9 10 6 C 0.000000 7 H 1.089762 0.000000 8 C 1.379878 2.144726 0.000000 9 H 2.146408 2.481578 1.082111 0.000000 10 H 2.158829 3.094659 1.085637 1.810629 0.000000 11 C 3.046938 3.890833 2.886137 3.662596 2.885355 12 H 3.867639 4.813571 3.553963 4.352929 3.225961 13 H 3.332538 3.994104 3.558047 4.330429 3.760599 14 C 2.708221 3.428800 2.105306 2.560701 2.332182 15 H 2.753125 3.138557 2.374692 2.532998 2.989593 16 H 3.380001 4.129531 2.364515 2.564482 2.277751 11 12 13 14 15 11 C 0.000000 12 H 1.083131 0.000000 13 H 1.083683 1.817623 0.000000 14 C 1.382618 2.148507 2.146439 0.000000 15 H 2.146886 3.080846 2.483825 1.083329 0.000000 16 H 2.149004 2.491127 3.080868 1.082860 1.817843 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 -0.330330 1.415856 0.509120 2 1 0 -0.035725 1.042267 1.485103 3 1 0 -0.185997 2.482894 0.398629 4 6 0 -1.236782 0.739834 -0.282906 5 1 0 -1.806007 1.276139 -1.041648 6 6 0 -1.279306 -0.668495 -0.283317 7 1 0 -1.880230 -1.168794 -1.042378 8 6 0 -0.416531 -1.398567 0.508312 9 1 0 -0.333059 -2.471535 0.395453 10 1 0 -0.095373 -1.043241 1.482586 11 6 0 1.466526 0.651854 -0.253041 12 1 0 2.019472 1.189201 0.507670 13 1 0 1.327383 1.207556 -1.172934 14 6 0 1.428067 -0.730227 -0.255295 15 1 0 1.253711 -1.275175 -1.175204 16 1 0 1.945962 -1.300840 0.505476 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4087352 3.8926671 2.4683794 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 144.1847452887 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: "\\icnas3.cc.ic.ac.uk\wm1415\Transition States\Ex 1 gfprint\diels_alder_TS_PM6_gfprint.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000238 -0.000331 -0.001847 Ang= 0.22 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) = 0.112761506566 A.U. after 14 cycles NFock= 13 Conv=0.88D-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 0.005105329 0.000415610 0.000524088 2 1 -0.000280568 0.000003856 0.000232679 3 1 -0.000060161 0.000065970 0.000097313 4 6 -0.002290283 -0.002956722 -0.002044145 5 1 -0.000227883 0.000044505 0.000149995 6 6 -0.002062616 0.003285163 -0.002144231 7 1 -0.000225248 -0.000015782 0.000143987 8 6 0.005383614 -0.000877194 0.000578912 9 1 -0.000094804 -0.000090078 0.000097407 10 1 -0.000371804 -0.000012601 0.000239084 11 6 -0.002688094 0.005092236 0.001244514 12 1 0.000328589 -0.000025213 0.000005212 13 1 0.000198046 -0.000033652 -0.000203263 14 6 -0.003335317 -0.004876741 0.001349234 15 1 0.000243572 -0.000009345 -0.000238048 16 1 0.000377628 -0.000010013 -0.000032739 ------------------------------------------------------------------- Cartesian Forces: Max 0.005383614 RMS 0.001864213 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003973051 RMS 0.000756461 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 --- -0.07602 0.00172 0.00781 0.00910 0.01023 Eigenvalues --- 0.01287 0.01413 0.01521 0.01673 0.01901 Eigenvalues --- 0.02113 0.02406 0.02646 0.02864 0.03222 Eigenvalues --- 0.03408 0.04051 0.04294 0.04761 0.05435 Eigenvalues --- 0.05839 0.06246 0.06640 0.08054 0.09246 Eigenvalues --- 0.10754 0.10969 0.12149 0.21742 0.22629 Eigenvalues --- 0.24982 0.26085 0.26437 0.27068 0.27225 Eigenvalues --- 0.27317 0.27687 0.27914 0.39643 0.60204 Eigenvalues --- 0.61637 0.67879 Eigenvectors required to have negative eigenvalues: R13 R4 D21 D24 D4 1 -0.54998 -0.49232 0.23108 0.21334 -0.19619 D3 A6 D42 D47 R8 1 -0.18165 -0.17840 0.15621 -0.14723 -0.13323 RFO step: Lambda0=3.154565490D-04 Lambda=-9.31900916D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00475349 RMS(Int)= 0.00003611 Iteration 2 RMS(Cart)= 0.00002700 RMS(Int)= 0.00002071 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05181 0.00019 0.00000 -0.00032 -0.00028 2.05154 R2 2.04546 0.00005 0.00000 -0.00068 -0.00068 2.04478 R3 2.60889 0.00344 0.00000 -0.00190 -0.00190 2.60700 R4 3.96089 -0.00213 0.00000 0.03126 0.03127 3.99216 R5 4.40364 -0.00056 0.00000 -0.00239 -0.00241 4.40123 R6 4.30957 -0.00011 0.00000 -0.01762 -0.01762 4.29195 R7 2.05913 0.00003 0.00000 0.00010 0.00010 2.05923 R8 2.66257 -0.00137 0.00000 0.00407 0.00407 2.66664 R9 2.05935 0.00003 0.00000 0.00002 0.00002 2.05937 R10 2.60759 0.00364 0.00000 -0.00133 -0.00133 2.60626 R11 2.04489 0.00007 0.00000 -0.00044 -0.00044 2.04445 R12 2.05156 0.00022 0.00000 -0.00030 -0.00028 2.05127 R13 3.97845 -0.00252 0.00000 0.02545 0.02545 4.00390 R14 4.40719 -0.00040 0.00000 0.00213 0.00212 4.40930 R15 2.04682 0.00028 0.00000 -0.00024 -0.00025 2.04657 R16 2.04786 0.00013 0.00000 -0.00039 -0.00039 2.04748 R17 2.61277 0.00397 0.00000 -0.00231 -0.00231 2.61045 R18 2.04719 0.00017 0.00000 -0.00013 -0.00013 2.04707 R19 2.04631 0.00015 0.00000 -0.00022 -0.00022 2.04609 A1 1.97661 -0.00003 0.00000 0.00160 0.00156 1.97818 A2 2.12393 -0.00020 0.00000 0.00159 0.00151 2.12544 A3 2.10796 0.00006 0.00000 0.00287 0.00285 2.11082 A4 1.78022 0.00004 0.00000 0.00257 0.00257 1.78279 A5 1.74749 -0.00026 0.00000 -0.00183 -0.00184 1.74565 A6 1.40716 -0.00067 0.00000 0.01462 0.01463 1.42179 A7 2.09608 0.00002 0.00000 0.00068 0.00067 2.09676 A8 2.10532 0.00003 0.00000 0.00199 0.00199 2.10730 A9 2.06688 -0.00004 0.00000 -0.00180 -0.00181 2.06507 A10 2.06659 -0.00005 0.00000 -0.00180 -0.00180 2.06479 A11 2.10575 0.00004 0.00000 0.00191 0.00190 2.10765 A12 2.09611 0.00001 0.00000 0.00065 0.00065 2.09676 A13 2.10948 0.00002 0.00000 0.00212 0.00211 2.11160 A14 2.12544 -0.00032 0.00000 0.00049 0.00046 2.12590 A15 1.74344 -0.00023 0.00000 -0.00053 -0.00054 1.74289 A16 1.97720 0.00002 0.00000 0.00161 0.00158 1.97878 A17 1.78172 0.00004 0.00000 0.00040 0.00040 1.78212 A18 1.57223 0.00023 0.00000 -0.00819 -0.00819 1.56404 A19 1.58248 0.00002 0.00000 -0.00930 -0.00926 1.57321 A20 1.91889 -0.00001 0.00000 -0.00007 -0.00007 1.91882 A21 2.05383 0.00016 0.00000 -0.00906 -0.00908 2.04475 A22 1.72213 -0.00015 0.00000 -0.00027 -0.00024 1.72189 A23 1.99032 0.00009 0.00000 0.00267 0.00258 1.99290 A24 2.10744 -0.00021 0.00000 0.00232 0.00229 2.10974 A25 2.10323 0.00003 0.00000 0.00242 0.00237 2.10561 A26 1.91890 0.00001 0.00000 -0.00149 -0.00149 1.91740 A27 1.57808 0.00004 0.00000 -0.00738 -0.00736 1.57072 A28 1.56773 0.00014 0.00000 -0.00490 -0.00490 1.56283 A29 1.72250 -0.00016 0.00000 -0.00117 -0.00115 1.72134 A30 2.04892 0.00018 0.00000 -0.00768 -0.00768 2.04124 A31 1.28509 0.00014 0.00000 -0.00424 -0.00423 1.28086 A32 2.10447 0.00001 0.00000 0.00199 0.00195 2.10642 A33 2.10865 -0.00013 0.00000 0.00205 0.00202 2.11067 A34 1.99158 0.00004 0.00000 0.00168 0.00163 1.99321 D1 -1.38986 -0.00020 0.00000 0.00463 0.00464 -1.38523 D2 2.15490 0.00022 0.00000 -0.01160 -0.01158 2.14332 D3 2.72618 -0.00051 0.00000 0.01399 0.01399 2.74016 D4 -0.60292 -0.00048 0.00000 0.01916 0.01916 -0.58376 D5 0.01754 -0.00003 0.00000 -0.00312 -0.00312 0.01442 D6 2.97163 0.00000 0.00000 0.00205 0.00205 2.97369 D7 -1.91311 0.00008 0.00000 -0.00620 -0.00619 -1.91930 D8 1.04098 0.00011 0.00000 -0.00103 -0.00102 1.03996 D9 1.05113 0.00005 0.00000 -0.00128 -0.00126 1.04987 D10 -0.93924 -0.00004 0.00000 -0.00378 -0.00379 -0.94302 D11 -3.08559 -0.00008 0.00000 -0.00232 -0.00231 -3.08790 D12 -3.05553 0.00003 0.00000 0.00208 0.00207 -3.05346 D13 1.23728 -0.00006 0.00000 -0.00042 -0.00045 1.23683 D14 -0.90907 -0.00010 0.00000 0.00104 0.00102 -0.90805 D15 2.15657 0.00000 0.00000 -0.00285 -0.00280 2.15377 D16 -2.95749 -0.00004 0.00000 -0.00339 -0.00339 -2.96087 D17 0.00069 0.00001 0.00000 0.00137 0.00137 0.00207 D18 -0.00032 0.00000 0.00000 0.00195 0.00195 0.00163 D19 2.95786 0.00005 0.00000 0.00671 0.00671 2.96457 D20 -2.96727 -0.00013 0.00000 -0.00375 -0.00376 -2.97103 D21 0.59699 0.00067 0.00000 -0.01609 -0.01609 0.58090 D22 -1.03699 -0.00023 0.00000 -0.00276 -0.00277 -1.03976 D23 -0.01218 -0.00009 0.00000 0.00083 0.00084 -0.01134 D24 -2.73111 0.00072 0.00000 -0.01150 -0.01149 -2.74260 D25 1.91810 -0.00019 0.00000 0.00183 0.00182 1.91993 D26 0.90892 0.00011 0.00000 -0.00135 -0.00134 0.90757 D27 -1.23685 0.00007 0.00000 0.00007 0.00007 -1.23678 D28 3.05476 0.00003 0.00000 -0.00158 -0.00158 3.05318 D29 3.08608 0.00005 0.00000 0.00089 0.00089 3.08697 D30 0.94031 0.00002 0.00000 0.00231 0.00230 0.94262 D31 -1.05126 -0.00002 0.00000 0.00066 0.00065 -1.05061 D32 -0.00022 -0.00003 0.00000 0.00051 0.00052 0.00030 D33 -0.45771 -0.00008 0.00000 0.00114 0.00117 -0.45654 D34 1.79589 0.00004 0.00000 -0.00886 -0.00885 1.78704 D35 -1.78533 -0.00015 0.00000 0.00673 0.00675 -1.77857 D36 0.45776 0.00004 0.00000 0.00033 0.00029 0.45805 D37 0.00028 -0.00001 0.00000 0.00096 0.00095 0.00122 D38 2.25387 0.00011 0.00000 -0.00904 -0.00907 2.24480 D39 -1.32734 -0.00008 0.00000 0.00655 0.00653 -1.32081 D40 1.78996 0.00015 0.00000 -0.00875 -0.00876 1.78120 D41 1.33248 0.00010 0.00000 -0.00812 -0.00811 1.32437 D42 -2.69711 0.00022 0.00000 -0.01812 -0.01813 -2.71524 D43 0.00486 0.00003 0.00000 -0.00253 -0.00253 0.00233 D44 -1.80127 -0.00006 0.00000 0.01111 0.01111 -1.79017 D45 -2.25876 -0.00011 0.00000 0.01175 0.01176 -2.24700 D46 -0.00516 0.00001 0.00000 0.00174 0.00174 -0.00342 D47 2.69681 -0.00018 0.00000 0.01733 0.01734 2.71415 Item Value Threshold Converged? Maximum Force 0.003973 0.000450 NO RMS Force 0.000756 0.000300 NO Maximum Displacement 0.017890 0.001800 NO RMS Displacement 0.004754 0.001200 NO Predicted change in Energy= 1.117299D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.309132 1.428039 0.507408 2 1 0 -0.022326 1.040006 1.479909 3 1 0 -0.137748 2.491270 0.402515 4 6 0 -1.219792 0.773690 -0.296159 5 1 0 -1.769993 1.323347 -1.059442 6 6 0 -1.297425 -0.635293 -0.299125 7 1 0 -1.903375 -1.117787 -1.065693 8 6 0 -0.466451 -1.389200 0.502886 9 1 0 -0.410564 -2.463975 0.392469 10 1 0 -0.138589 -1.038654 1.476490 11 6 0 1.491388 0.611942 -0.237595 12 1 0 2.040270 1.137405 0.534095 13 1 0 1.369045 1.173638 -1.155994 14 6 0 1.417586 -0.767475 -0.240798 15 1 0 1.233168 -1.309138 -1.160607 16 1 0 1.904831 -1.352693 0.528908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085627 0.000000 3 H 1.082052 1.811151 0.000000 4 C 1.379563 2.158533 2.146869 0.000000 5 H 2.144783 3.095631 2.483060 1.089700 0.000000 6 C 2.425810 2.756350 3.407719 1.411123 2.153526 7 H 3.390794 3.830732 4.277659 2.153405 2.444783 8 C 2.821632 2.655723 3.895661 2.425714 3.390871 9 H 3.895032 3.689327 4.962760 3.407570 4.277839 10 H 2.655706 2.081911 3.689686 2.756061 3.830337 11 C 2.112561 2.329032 2.568210 2.716632 3.437752 12 H 2.367461 2.271201 2.567884 3.383728 4.134252 13 H 2.376531 2.983581 2.536835 2.757055 3.144089 14 C 2.891651 2.881175 3.667743 3.055163 3.899023 15 H 3.557119 3.750608 4.331958 3.332034 3.994895 16 H 3.554513 3.216107 4.354786 3.868528 4.815432 6 7 8 9 10 6 C 0.000000 7 H 1.089772 0.000000 8 C 1.379172 2.144495 0.000000 9 H 2.146836 2.483334 1.081876 0.000000 10 H 2.158335 3.095711 1.085486 1.811246 0.000000 11 C 3.055627 3.898990 2.895862 3.670922 2.884333 12 H 3.870004 4.816384 3.559264 4.358508 3.220367 13 H 3.334145 3.995937 3.562172 4.335548 3.754619 14 C 2.718853 3.439761 2.118775 2.573184 2.333302 15 H 2.756832 3.143808 2.379564 2.539202 2.984821 16 H 3.384486 4.135259 2.371706 2.571890 2.274224 11 12 13 14 15 11 C 0.000000 12 H 1.083001 0.000000 13 H 1.083479 1.818862 0.000000 14 C 1.381393 2.148666 2.146593 0.000000 15 H 2.146898 3.083667 2.486495 1.083261 0.000000 16 H 2.149012 2.493785 3.083555 1.082745 1.818650 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 -0.360475 1.414406 0.509221 2 1 0 -0.047780 1.040133 1.479132 3 1 0 -0.234853 2.483728 0.401494 4 6 0 -1.251064 0.721335 -0.284313 5 1 0 -1.831549 1.246364 -1.042487 6 6 0 -1.269639 -0.689666 -0.285045 7 1 0 -1.862622 -1.198220 -1.044878 8 6 0 -0.399692 -1.406953 0.509189 9 1 0 -0.299964 -2.478604 0.399304 10 1 0 -0.076903 -1.041574 1.479027 11 6 0 1.464967 0.673339 -0.253336 12 1 0 1.999188 1.222443 0.512159 13 1 0 1.309858 1.228088 -1.171008 14 6 0 1.448979 -0.707961 -0.254375 15 1 0 1.278054 -1.258204 -1.171693 16 1 0 1.968121 -1.271148 0.510902 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3987803 3.8647599 2.4542588 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 144.0391329560 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: "\\icnas3.cc.ic.ac.uk\wm1415\Transition States\Ex 1 gfprint\diels_alder_TS_PM6_gfprint.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 0.000236 0.000735 -0.008017 Ang= 0.92 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) = 0.112860828347 A.U. after 13 cycles NFock= 12 Conv=0.98D-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 -0.000390572 0.000143546 0.000243374 2 1 -0.000069406 -0.000000030 0.000034070 3 1 0.000057299 -0.000045087 -0.000037352 4 6 0.000050722 0.000349097 -0.000025468 5 1 0.000013341 0.000009267 -0.000014770 6 6 -0.000073584 -0.000308158 -0.000083118 7 1 -0.000010095 -0.000010243 0.000002896 8 6 -0.000143450 -0.000098401 0.000166877 9 1 0.000028680 0.000009973 -0.000004574 10 1 0.000003100 -0.000000930 -0.000003228 11 6 0.000505125 -0.000132328 -0.000227241 12 1 -0.000037364 -0.000005217 -0.000031527 13 1 -0.000073830 -0.000003058 0.000052928 14 6 0.000268097 0.000083386 -0.000114677 15 1 -0.000058870 0.000006632 0.000025976 16 1 -0.000069192 0.000001552 0.000015834 ------------------------------------------------------------------- Cartesian Forces: Max 0.000505125 RMS 0.000142405 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000335016 RMS 0.000053343 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 --- -0.08207 0.00172 0.00810 0.00932 0.01000 Eigenvalues --- 0.01306 0.01447 0.01532 0.01694 0.01878 Eigenvalues --- 0.02113 0.02444 0.02643 0.02897 0.03341 Eigenvalues --- 0.03420 0.04084 0.04291 0.04730 0.05442 Eigenvalues --- 0.05844 0.06223 0.06638 0.08048 0.09204 Eigenvalues --- 0.10753 0.10969 0.12150 0.21756 0.22638 Eigenvalues --- 0.24986 0.26086 0.26438 0.27069 0.27224 Eigenvalues --- 0.27314 0.27687 0.27914 0.39579 0.60205 Eigenvalues --- 0.61632 0.67758 Eigenvectors required to have negative eigenvalues: R13 R4 D21 D24 D4 1 -0.54367 -0.50249 0.22487 0.20921 -0.19480 A6 D3 D42 D47 R8 1 -0.18303 -0.18195 0.15611 -0.14635 -0.14218 RFO step: Lambda0=1.568288481D-06 Lambda=-2.39713727D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00109731 RMS(Int)= 0.00000099 Iteration 2 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05154 -0.00002 0.00000 -0.00005 -0.00005 2.05149 R2 2.04478 -0.00003 0.00000 -0.00019 -0.00019 2.04459 R3 2.60700 -0.00001 0.00000 0.00059 0.00059 2.60759 R4 3.99216 0.00026 0.00000 0.00140 0.00140 3.99356 R5 4.40123 0.00011 0.00000 0.00543 0.00543 4.40666 R6 4.29195 0.00006 0.00000 0.00619 0.00619 4.29814 R7 2.05923 0.00001 0.00000 -0.00011 -0.00011 2.05913 R8 2.66664 0.00034 0.00000 0.00009 0.00009 2.66673 R9 2.05937 0.00001 0.00000 -0.00018 -0.00018 2.05919 R10 2.60626 0.00008 0.00000 0.00094 0.00094 2.60720 R11 2.04445 -0.00001 0.00000 -0.00001 -0.00001 2.04444 R12 2.05127 -0.00001 0.00000 0.00008 0.00008 2.05135 R13 4.00390 0.00017 0.00000 -0.00510 -0.00510 3.99880 R14 4.40930 0.00004 0.00000 -0.00043 -0.00043 4.40887 R15 2.04657 -0.00006 0.00000 -0.00028 -0.00028 2.04630 R16 2.04748 -0.00004 0.00000 -0.00019 -0.00019 2.04728 R17 2.61045 -0.00002 0.00000 0.00073 0.00073 2.61118 R18 2.04707 -0.00002 0.00000 0.00003 0.00003 2.04710 R19 2.04609 -0.00002 0.00000 -0.00001 -0.00001 2.04608 A1 1.97818 0.00001 0.00000 0.00038 0.00038 1.97856 A2 2.12544 0.00003 0.00000 -0.00039 -0.00039 2.12505 A3 2.11082 -0.00001 0.00000 0.00024 0.00023 2.11105 A4 1.78279 -0.00003 0.00000 -0.00167 -0.00167 1.78112 A5 1.74565 0.00002 0.00000 -0.00103 -0.00103 1.74462 A6 1.42179 0.00005 0.00000 -0.00231 -0.00231 1.41948 A7 2.09676 0.00000 0.00000 0.00015 0.00015 2.09690 A8 2.10730 -0.00002 0.00000 -0.00058 -0.00058 2.10673 A9 2.06507 0.00002 0.00000 0.00041 0.00041 2.06549 A10 2.06479 0.00003 0.00000 0.00061 0.00061 2.06540 A11 2.10765 -0.00005 0.00000 -0.00083 -0.00083 2.10682 A12 2.09676 0.00002 0.00000 0.00018 0.00018 2.09694 A13 2.11160 0.00000 0.00000 -0.00019 -0.00019 2.11141 A14 2.12590 0.00001 0.00000 -0.00051 -0.00051 2.12539 A15 1.74289 0.00003 0.00000 0.00072 0.00072 1.74361 A16 1.97878 0.00001 0.00000 -0.00008 -0.00008 1.97870 A17 1.78212 -0.00002 0.00000 -0.00088 -0.00088 1.78124 A18 1.56404 -0.00003 0.00000 -0.00006 -0.00006 1.56397 A19 1.57321 -0.00002 0.00000 -0.00051 -0.00051 1.57270 A20 1.91882 0.00000 0.00000 -0.00073 -0.00073 1.91808 A21 2.04475 -0.00004 0.00000 -0.00092 -0.00092 2.04383 A22 1.72189 0.00000 0.00000 -0.00084 -0.00084 1.72105 A23 1.99290 0.00000 0.00000 0.00040 0.00040 1.99329 A24 2.10974 0.00000 0.00000 0.00019 0.00019 2.10992 A25 2.10561 0.00002 0.00000 -0.00001 -0.00001 2.10560 A26 1.91740 0.00002 0.00000 0.00027 0.00027 1.91767 A27 1.57072 -0.00002 0.00000 0.00066 0.00066 1.57138 A28 1.56283 -0.00004 0.00000 0.00044 0.00044 1.56326 A29 1.72134 0.00002 0.00000 -0.00028 -0.00028 1.72106 A30 2.04124 -0.00003 0.00000 0.00092 0.00092 2.04216 A31 1.28086 -0.00002 0.00000 0.00074 0.00074 1.28159 A32 2.10642 0.00001 0.00000 -0.00047 -0.00047 2.10595 A33 2.11067 0.00000 0.00000 -0.00031 -0.00031 2.11037 A34 1.99321 0.00000 0.00000 0.00026 0.00026 1.99348 D1 -1.38523 0.00004 0.00000 0.00066 0.00066 -1.38456 D2 2.14332 -0.00003 0.00000 0.00000 0.00000 2.14332 D3 2.74016 0.00005 0.00000 -0.00073 -0.00073 2.73943 D4 -0.58376 0.00004 0.00000 -0.00078 -0.00078 -0.58454 D5 0.01442 -0.00004 0.00000 -0.00146 -0.00146 0.01296 D6 2.97369 -0.00004 0.00000 -0.00151 -0.00151 2.97217 D7 -1.91930 -0.00001 0.00000 0.00124 0.00124 -1.91806 D8 1.03996 -0.00001 0.00000 0.00119 0.00119 1.04115 D9 1.04987 -0.00001 0.00000 -0.00030 -0.00031 1.04956 D10 -0.94302 0.00000 0.00000 -0.00070 -0.00070 -0.94373 D11 -3.08790 -0.00002 0.00000 -0.00030 -0.00030 -3.08819 D12 -3.05346 -0.00002 0.00000 -0.00106 -0.00106 -3.05452 D13 1.23683 -0.00002 0.00000 -0.00146 -0.00145 1.23537 D14 -0.90805 -0.00003 0.00000 -0.00105 -0.00105 -0.90909 D15 2.15377 -0.00001 0.00000 -0.00094 -0.00094 2.15283 D16 -2.96087 -0.00001 0.00000 -0.00146 -0.00146 -2.96233 D17 0.00207 -0.00001 0.00000 -0.00175 -0.00175 0.00032 D18 0.00163 -0.00001 0.00000 -0.00153 -0.00153 0.00010 D19 2.96457 -0.00002 0.00000 -0.00182 -0.00182 2.96275 D20 -2.97103 0.00002 0.00000 0.00023 0.00023 -2.97080 D21 0.58090 -0.00003 0.00000 0.00252 0.00252 0.58342 D22 -1.03976 0.00001 0.00000 -0.00043 -0.00043 -1.04019 D23 -0.01134 0.00002 0.00000 -0.00003 -0.00003 -0.01137 D24 -2.74260 -0.00004 0.00000 0.00227 0.00227 -2.74033 D25 1.91993 0.00001 0.00000 -0.00068 -0.00068 1.91924 D26 0.90757 0.00002 0.00000 0.00103 0.00103 0.90860 D27 -1.23678 0.00001 0.00000 0.00120 0.00120 -1.23558 D28 3.05318 0.00001 0.00000 0.00094 0.00094 3.05412 D29 3.08697 0.00002 0.00000 0.00078 0.00078 3.08775 D30 0.94262 0.00001 0.00000 0.00094 0.00094 0.94356 D31 -1.05061 0.00001 0.00000 0.00069 0.00069 -1.04992 D32 0.00030 0.00000 0.00000 -0.00006 -0.00006 0.00024 D33 -0.45654 0.00001 0.00000 0.00005 0.00005 -0.45649 D34 1.78704 -0.00001 0.00000 0.00072 0.00072 1.78776 D35 -1.77857 0.00003 0.00000 -0.00065 -0.00064 -1.77922 D36 0.45805 -0.00002 0.00000 -0.00089 -0.00089 0.45717 D37 0.00122 -0.00001 0.00000 -0.00078 -0.00078 0.00044 D38 2.24480 -0.00003 0.00000 -0.00011 -0.00011 2.24469 D39 -1.32081 0.00001 0.00000 -0.00147 -0.00147 -1.32229 D40 1.78120 -0.00004 0.00000 -0.00055 -0.00055 1.78064 D41 1.32437 -0.00003 0.00000 -0.00045 -0.00045 1.32392 D42 -2.71524 -0.00004 0.00000 0.00023 0.00023 -2.71502 D43 0.00233 -0.00001 0.00000 -0.00114 -0.00114 0.00119 D44 -1.79017 0.00002 0.00000 0.00110 0.00109 -1.78907 D45 -2.24700 0.00003 0.00000 0.00120 0.00120 -2.24579 D46 -0.00342 0.00001 0.00000 0.00188 0.00188 -0.00154 D47 2.71415 0.00004 0.00000 0.00051 0.00051 2.71466 Item Value Threshold Converged? Maximum Force 0.000335 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.004835 0.001800 NO RMS Displacement 0.001097 0.001200 YES Predicted change in Energy=-4.144201D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.309535 1.427887 0.508369 2 1 0 -0.024884 1.039587 1.481368 3 1 0 -0.136487 2.490717 0.403189 4 6 0 -1.219623 0.773883 -0.296662 5 1 0 -1.768695 1.323728 -1.060543 6 6 0 -1.297145 -0.635155 -0.299489 7 1 0 -1.903021 -1.118314 -1.065561 8 6 0 -0.464910 -1.388249 0.502833 9 1 0 -0.408323 -2.463019 0.392771 10 1 0 -0.138889 -1.037381 1.476984 11 6 0 1.491280 0.611691 -0.237911 12 1 0 2.040387 1.136998 0.533521 13 1 0 1.367791 1.173371 -1.156046 14 6 0 1.416562 -0.768062 -0.240944 15 1 0 1.231971 -1.309296 -1.160989 16 1 0 1.904416 -1.353266 0.528379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085601 0.000000 3 H 1.081950 1.811271 0.000000 4 C 1.379875 2.158562 2.147206 0.000000 5 H 2.145106 3.095630 2.483642 1.089644 0.000000 6 C 2.425727 2.755878 3.407633 1.411172 2.153784 7 H 3.391104 3.830246 4.278197 2.153752 2.445739 8 C 2.820424 2.654344 3.894119 2.425613 3.390991 9 H 3.893876 3.687861 4.961200 3.407501 4.278106 10 H 2.654220 2.080100 3.687888 2.755809 3.830163 11 C 2.113301 2.331902 2.567367 2.716386 3.436736 12 H 2.367991 2.274477 2.566772 3.383596 4.133402 13 H 2.376652 2.985531 2.535639 2.755511 3.141539 14 C 2.891897 2.883006 3.666948 3.054533 3.897844 15 H 3.557410 3.752198 4.331216 3.331218 3.993357 16 H 3.554827 3.218095 4.353983 3.868473 4.814843 6 7 8 9 10 6 C 0.000000 7 H 1.089676 0.000000 8 C 1.379669 2.144968 0.000000 9 H 2.147165 2.483765 1.081872 0.000000 10 H 2.158518 3.095681 1.085526 1.811230 0.000000 11 C 3.055115 3.898615 2.893984 3.668801 2.884052 12 H 3.869567 4.816011 3.557292 4.356159 3.219828 13 H 3.332617 3.994773 3.559855 4.333215 3.753712 14 C 2.717590 3.438357 2.116075 2.569958 2.333075 15 H 2.755553 3.142253 2.377802 2.536891 2.985313 16 H 3.383939 4.134298 2.369722 2.568794 2.274804 11 12 13 14 15 11 C 0.000000 12 H 1.082855 0.000000 13 H 1.083376 1.818886 0.000000 14 C 1.381778 2.149002 2.146847 0.000000 15 H 2.146976 3.083709 2.486384 1.083278 0.000000 16 H 2.149172 2.493979 3.083691 1.082739 1.818813 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 -0.369171 1.412217 0.509829 2 1 0 -0.056385 1.039701 1.480359 3 1 0 -0.248143 2.481903 0.401476 4 6 0 -1.255174 0.714073 -0.284935 5 1 0 -1.837641 1.235708 -1.043851 6 6 0 -1.265364 -0.697062 -0.285111 7 1 0 -1.855276 -1.209967 -1.044273 8 6 0 -0.389976 -1.408130 0.509597 9 1 0 -0.283271 -2.479173 0.400374 10 1 0 -0.071145 -1.040346 1.479880 11 6 0 1.460840 0.681547 -0.253863 12 1 0 1.992092 1.233853 0.511188 13 1 0 1.301307 1.235035 -1.171417 14 6 0 1.452049 -0.700203 -0.254311 15 1 0 1.284120 -1.251290 -1.171695 16 1 0 1.975116 -1.260069 0.510722 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992999 3.8661844 2.4556740 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 144.0480094439 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: "\\icnas3.cc.ic.ac.uk\wm1415\Transition States\Ex 1 gfprint\diels_alder_TS_PM6_gfprint.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000125 -0.000039 -0.002930 Ang= 0.34 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) = 0.112860346341 A.U. after 13 cycles NFock= 12 Conv=0.25D-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 -0.000089973 -0.000010039 -0.000017801 2 1 -0.000023234 0.000007671 0.000007693 3 1 -0.000009092 -0.000002198 -0.000002753 4 6 0.000042530 -0.000006425 0.000042721 5 1 -0.000002667 0.000002312 0.000004518 6 6 0.000009259 0.000044046 -0.000007234 7 1 -0.000000863 -0.000001168 0.000002984 8 6 0.000026558 0.000002908 -0.000007952 9 1 -0.000018586 -0.000010200 0.000003445 10 1 -0.000011634 -0.000003262 0.000008403 11 6 0.000048146 -0.000066845 -0.000016467 12 1 0.000023993 -0.000004597 -0.000022036 13 1 0.000007316 -0.000004250 0.000006344 14 6 -0.000041609 0.000051706 0.000012419 15 1 0.000018833 -0.000000001 -0.000008314 16 1 0.000021024 0.000000341 -0.000005971 ------------------------------------------------------------------- Cartesian Forces: Max 0.000089973 RMS 0.000025096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000068047 RMS 0.000011794 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 --- -0.08101 0.00172 0.00660 0.00854 0.00955 Eigenvalues --- 0.01325 0.01449 0.01546 0.01723 0.01904 Eigenvalues --- 0.02108 0.02449 0.02627 0.02885 0.03382 Eigenvalues --- 0.03402 0.04107 0.04293 0.04690 0.05442 Eigenvalues --- 0.05847 0.06191 0.06614 0.08030 0.09153 Eigenvalues --- 0.10748 0.10969 0.12150 0.21754 0.22636 Eigenvalues --- 0.24986 0.26086 0.26439 0.27069 0.27223 Eigenvalues --- 0.27315 0.27686 0.27914 0.39700 0.60196 Eigenvalues --- 0.61632 0.67875 Eigenvectors required to have negative eigenvalues: R13 R4 D21 D24 D4 1 -0.53559 -0.51169 0.21976 0.20422 -0.19621 A6 D3 D42 D47 R8 1 -0.18380 -0.18172 0.15803 -0.14841 -0.14257 RFO step: Lambda0=8.837636303D-09 Lambda=-3.02240587D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00044674 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05149 0.00000 0.00000 -0.00008 -0.00008 2.05141 R2 2.04459 0.00000 0.00000 -0.00005 -0.00005 2.04454 R3 2.60759 -0.00007 0.00000 -0.00013 -0.00013 2.60745 R4 3.99356 0.00004 0.00000 0.00242 0.00242 3.99598 R5 4.40666 0.00001 0.00000 0.00144 0.00144 4.40809 R6 4.29814 0.00002 0.00000 0.00156 0.00156 4.29970 R7 2.05913 0.00000 0.00000 0.00004 0.00004 2.05917 R8 2.66673 -0.00004 0.00000 -0.00015 -0.00015 2.66657 R9 2.05919 0.00000 0.00000 -0.00001 -0.00001 2.05918 R10 2.60720 0.00000 0.00000 0.00018 0.00018 2.60737 R11 2.04444 0.00001 0.00000 0.00008 0.00008 2.04452 R12 2.05135 0.00000 0.00000 0.00004 0.00004 2.05139 R13 3.99880 0.00000 0.00000 -0.00220 -0.00220 3.99661 R14 4.40887 0.00001 0.00000 -0.00040 -0.00040 4.40848 R15 2.04630 -0.00001 0.00000 -0.00010 -0.00010 2.04619 R16 2.04728 -0.00001 0.00000 -0.00007 -0.00007 2.04721 R17 2.61118 -0.00005 0.00000 -0.00001 -0.00001 2.61117 R18 2.04710 0.00000 0.00000 0.00008 0.00008 2.04718 R19 2.04608 0.00001 0.00000 0.00008 0.00008 2.04616 A1 1.97856 0.00000 0.00000 0.00004 0.00004 1.97860 A2 2.12505 0.00001 0.00000 0.00013 0.00013 2.12517 A3 2.11105 -0.00001 0.00000 0.00007 0.00007 2.11112 A4 1.78112 0.00001 0.00000 0.00032 0.00032 1.78144 A5 1.74462 0.00000 0.00000 -0.00054 -0.00054 1.74407 A6 1.41948 0.00001 0.00000 0.00044 0.00044 1.41992 A7 2.09690 -0.00001 0.00000 -0.00005 -0.00005 2.09685 A8 2.10673 0.00001 0.00000 0.00009 0.00009 2.10681 A9 2.06549 0.00000 0.00000 -0.00001 -0.00001 2.06548 A10 2.06540 0.00000 0.00000 0.00006 0.00006 2.06545 A11 2.10682 0.00000 0.00000 0.00003 0.00003 2.10685 A12 2.09694 0.00000 0.00000 -0.00009 -0.00009 2.09685 A13 2.11141 0.00000 0.00000 -0.00024 -0.00024 2.11117 A14 2.12539 0.00000 0.00000 -0.00014 -0.00014 2.12525 A15 1.74361 0.00000 0.00000 0.00034 0.00034 1.74395 A16 1.97870 0.00000 0.00000 -0.00008 -0.00008 1.97862 A17 1.78124 0.00001 0.00000 0.00005 0.00005 1.78129 A18 1.56397 0.00000 0.00000 0.00006 0.00006 1.56403 A19 1.57270 0.00000 0.00000 -0.00070 -0.00070 1.57200 A20 1.91808 0.00000 0.00000 -0.00015 -0.00015 1.91794 A21 2.04383 0.00000 0.00000 -0.00090 -0.00090 2.04293 A22 1.72105 0.00000 0.00000 0.00007 0.00007 1.72112 A23 1.99329 0.00000 0.00000 0.00001 0.00001 1.99331 A24 2.10992 0.00000 0.00000 0.00021 0.00021 2.11013 A25 2.10560 0.00000 0.00000 0.00009 0.00009 2.10569 A26 1.91767 0.00000 0.00000 0.00016 0.00016 1.91783 A27 1.57138 0.00001 0.00000 0.00061 0.00061 1.57199 A28 1.56326 0.00000 0.00000 0.00073 0.00073 1.56400 A29 1.72106 0.00000 0.00000 0.00003 0.00003 1.72109 A30 2.04216 0.00001 0.00000 0.00069 0.00069 2.04286 A31 1.28159 0.00000 0.00000 0.00076 0.00076 1.28235 A32 2.10595 -0.00001 0.00000 -0.00022 -0.00022 2.10573 A33 2.11037 0.00000 0.00000 -0.00021 -0.00021 2.11016 A34 1.99348 0.00000 0.00000 -0.00018 -0.00018 1.99330 D1 -1.38456 -0.00001 0.00000 -0.00041 -0.00041 -1.38497 D2 2.14332 -0.00001 0.00000 -0.00108 -0.00108 2.14224 D3 2.73943 0.00000 0.00000 0.00014 0.00014 2.73958 D4 -0.58454 0.00000 0.00000 0.00033 0.00033 -0.58421 D5 0.01296 0.00000 0.00000 -0.00056 -0.00056 0.01240 D6 2.97217 0.00000 0.00000 -0.00038 -0.00038 2.97179 D7 -1.91806 -0.00001 0.00000 -0.00061 -0.00061 -1.91867 D8 1.04115 -0.00001 0.00000 -0.00043 -0.00043 1.04073 D9 1.04956 0.00000 0.00000 0.00003 0.00003 1.04959 D10 -0.94373 0.00000 0.00000 0.00001 0.00001 -0.94371 D11 -3.08819 0.00000 0.00000 0.00025 0.00025 -3.08794 D12 -3.05452 0.00000 0.00000 0.00002 0.00002 -3.05450 D13 1.23537 0.00000 0.00000 0.00000 0.00000 1.23537 D14 -0.90909 0.00000 0.00000 0.00024 0.00024 -0.90886 D15 2.15283 0.00000 0.00000 0.00012 0.00012 2.15295 D16 -2.96233 0.00000 0.00000 -0.00020 -0.00020 -2.96253 D17 0.00032 0.00000 0.00000 -0.00024 -0.00024 0.00008 D18 0.00010 0.00000 0.00000 -0.00002 -0.00002 0.00007 D19 2.96275 0.00000 0.00000 -0.00007 -0.00007 2.96269 D20 -2.97080 -0.00002 0.00000 -0.00070 -0.00070 -2.97150 D21 0.58342 0.00000 0.00000 0.00066 0.00066 0.58409 D22 -1.04019 0.00000 0.00000 -0.00051 -0.00051 -1.04069 D23 -0.01137 -0.00001 0.00000 -0.00073 -0.00073 -0.01210 D24 -2.74033 0.00001 0.00000 0.00064 0.00064 -2.73969 D25 1.91924 0.00000 0.00000 -0.00053 -0.00053 1.91871 D26 0.90860 -0.00001 0.00000 0.00022 0.00022 0.90882 D27 -1.23558 -0.00001 0.00000 0.00016 0.00016 -1.23542 D28 3.05412 -0.00001 0.00000 0.00034 0.00034 3.05446 D29 3.08775 -0.00001 0.00000 0.00011 0.00011 3.08785 D30 0.94356 0.00000 0.00000 0.00005 0.00005 0.94361 D31 -1.04992 0.00000 0.00000 0.00023 0.00023 -1.04969 D32 0.00024 0.00000 0.00000 -0.00021 -0.00021 0.00002 D33 -0.45649 0.00000 0.00000 -0.00025 -0.00025 -0.45674 D34 1.78776 0.00000 0.00000 0.00056 0.00056 1.78832 D35 -1.77922 -0.00001 0.00000 -0.00115 -0.00115 -1.78037 D36 0.45717 0.00000 0.00000 -0.00035 -0.00035 0.45682 D37 0.00044 0.00000 0.00000 -0.00038 -0.00038 0.00006 D38 2.24469 0.00000 0.00000 0.00042 0.00042 2.24511 D39 -1.32229 -0.00001 0.00000 -0.00128 -0.00128 -1.32357 D40 1.78064 0.00000 0.00000 -0.00013 -0.00013 1.78051 D41 1.32392 0.00000 0.00000 -0.00017 -0.00017 1.32375 D42 -2.71502 0.00001 0.00000 0.00064 0.00064 -2.71438 D43 0.00119 0.00000 0.00000 -0.00107 -0.00107 0.00012 D44 -1.78907 0.00000 0.00000 0.00073 0.00073 -1.78834 D45 -2.24579 0.00000 0.00000 0.00069 0.00070 -2.24510 D46 -0.00154 0.00000 0.00000 0.00150 0.00150 -0.00004 D47 2.71466 -0.00001 0.00000 -0.00020 -0.00020 2.71446 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001420 0.001800 YES RMS Displacement 0.000447 0.001200 YES Predicted change in Energy=-1.467031D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0856 -DE/DX = 0.0 ! ! R2 R(1,3) 1.082 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3799 -DE/DX = -0.0001 ! ! R4 R(1,11) 2.1133 -DE/DX = 0.0 ! ! R5 R(2,11) 2.3319 -DE/DX = 0.0 ! ! R6 R(2,12) 2.2745 -DE/DX = 0.0 ! ! R7 R(4,5) 1.0896 -DE/DX = 0.0 ! ! R8 R(4,6) 1.4112 -DE/DX = 0.0 ! ! R9 R(6,7) 1.0897 -DE/DX = 0.0 ! ! R10 R(6,8) 1.3797 -DE/DX = 0.0 ! ! R11 R(8,9) 1.0819 -DE/DX = 0.0 ! ! R12 R(8,10) 1.0855 -DE/DX = 0.0 ! ! R13 R(8,14) 2.1161 -DE/DX = 0.0 ! ! R14 R(10,14) 2.3331 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0829 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0834 -DE/DX = 0.0 ! ! R17 R(11,14) 1.3818 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0833 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0827 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.3629 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.7561 -DE/DX = 0.0 ! ! A3 A(3,1,4) 120.9544 -DE/DX = 0.0 ! ! A4 A(3,1,11) 102.0504 -DE/DX = 0.0 ! ! A5 A(4,1,11) 99.9592 -DE/DX = 0.0 ! ! A6 A(1,2,12) 81.3303 -DE/DX = 0.0 ! ! A7 A(1,4,5) 120.1438 -DE/DX = 0.0 ! ! A8 A(1,4,6) 120.7066 -DE/DX = 0.0 ! ! A9 A(5,4,6) 118.3438 -DE/DX = 0.0 ! ! A10 A(4,6,7) 118.3385 -DE/DX = 0.0 ! ! A11 A(4,6,8) 120.712 -DE/DX = 0.0 ! ! A12 A(7,6,8) 120.1457 -DE/DX = 0.0 ! ! A13 A(6,8,9) 120.9746 -DE/DX = 0.0 ! ! A14 A(6,8,10) 121.7761 -DE/DX = 0.0 ! ! A15 A(6,8,14) 99.9015 -DE/DX = 0.0 ! ! A16 A(9,8,10) 113.3712 -DE/DX = 0.0 ! ! A17 A(9,8,14) 102.0577 -DE/DX = 0.0 ! ! A18 A(1,11,12) 89.609 -DE/DX = 0.0 ! ! A19 A(1,11,13) 90.1092 -DE/DX = 0.0 ! ! A20 A(1,11,14) 109.8982 -DE/DX = 0.0 ! ! A21 A(2,11,13) 117.1026 -DE/DX = 0.0 ! ! A22 A(2,11,14) 98.6088 -DE/DX = 0.0 ! ! A23 A(12,11,13) 114.2073 -DE/DX = 0.0 ! ! A24 A(12,11,14) 120.8897 -DE/DX = 0.0 ! ! A25 A(13,11,14) 120.6418 -DE/DX = 0.0 ! ! A26 A(8,14,11) 109.8745 -DE/DX = 0.0 ! ! A27 A(8,14,15) 90.0335 -DE/DX = 0.0 ! ! A28 A(8,14,16) 89.5684 -DE/DX = 0.0 ! ! A29 A(10,14,11) 98.6096 -DE/DX = 0.0 ! ! A30 A(10,14,15) 117.0072 -DE/DX = 0.0 ! ! A31 A(10,14,16) 73.43 -DE/DX = 0.0 ! ! A32 A(11,14,15) 120.662 -DE/DX = 0.0 ! ! A33 A(11,14,16) 120.9152 -DE/DX = 0.0 ! ! A34 A(15,14,16) 114.2177 -DE/DX = 0.0 ! ! D1 D(3,1,2,12) -79.3295 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) 122.8031 -DE/DX = 0.0 ! ! D3 D(2,1,4,5) 156.9578 -DE/DX = 0.0 ! ! D4 D(2,1,4,6) -33.4917 -DE/DX = 0.0 ! ! D5 D(3,1,4,5) 0.7426 -DE/DX = 0.0 ! ! D6 D(3,1,4,6) 170.2931 -DE/DX = 0.0 ! ! D7 D(11,1,4,5) -109.8968 -DE/DX = 0.0 ! ! D8 D(11,1,4,6) 59.6536 -DE/DX = 0.0 ! ! D9 D(3,1,11,12) 60.1356 -DE/DX = 0.0 ! ! D10 D(3,1,11,13) -54.0715 -DE/DX = 0.0 ! ! D11 D(3,1,11,14) -176.9405 -DE/DX = 0.0 ! ! D12 D(4,1,11,12) -175.0111 -DE/DX = 0.0 ! ! D13 D(4,1,11,13) 70.7817 -DE/DX = 0.0 ! ! D14 D(4,1,11,14) -52.0872 -DE/DX = 0.0 ! ! D15 D(1,2,11,12) 123.3479 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) -169.7291 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) 0.0184 -DE/DX = 0.0 ! ! D18 D(5,4,6,7) 0.0056 -DE/DX = 0.0 ! ! D19 D(5,4,6,8) 169.7531 -DE/DX = 0.0 ! ! D20 D(4,6,8,9) -170.2143 -DE/DX = 0.0 ! ! D21 D(4,6,8,10) 33.4277 -DE/DX = 0.0 ! ! D22 D(4,6,8,14) -59.5983 -DE/DX = 0.0 ! ! D23 D(7,6,8,9) -0.6514 -DE/DX = 0.0 ! ! D24 D(7,6,8,10) -157.0094 -DE/DX = 0.0 ! ! D25 D(7,6,8,14) 109.9645 -DE/DX = 0.0 ! ! D26 D(6,8,14,11) 52.0591 -DE/DX = 0.0 ! ! D27 D(6,8,14,15) -70.7936 -DE/DX = 0.0 ! ! D28 D(6,8,14,16) 174.9882 -DE/DX = 0.0 ! ! D29 D(9,8,14,11) 176.9149 -DE/DX = 0.0 ! ! D30 D(9,8,14,15) 54.0621 -DE/DX = 0.0 ! ! D31 D(9,8,14,16) -60.156 -DE/DX = 0.0 ! ! D32 D(1,11,14,8) 0.0135 -DE/DX = 0.0 ! ! D33 D(1,11,14,10) -26.1549 -DE/DX = 0.0 ! ! D34 D(1,11,14,15) 102.4311 -DE/DX = 0.0 ! ! D35 D(1,11,14,16) -101.9416 -DE/DX = 0.0 ! ! D36 D(2,11,14,8) 26.1936 -DE/DX = 0.0 ! ! D37 D(2,11,14,10) 0.0253 -DE/DX = 0.0 ! ! D38 D(2,11,14,15) 128.6113 -DE/DX = 0.0 ! ! D39 D(2,11,14,16) -75.7614 -DE/DX = 0.0 ! ! D40 D(12,11,14,8) 102.0234 -DE/DX = 0.0 ! ! D41 D(12,11,14,10) 75.8551 -DE/DX = 0.0 ! ! D42 D(12,11,14,15) -155.559 -DE/DX = 0.0 ! ! D43 D(12,11,14,16) 0.0684 -DE/DX = 0.0 ! ! D44 D(13,11,14,8) -102.5062 -DE/DX = 0.0 ! ! D45 D(13,11,14,10) -128.6745 -DE/DX = 0.0 ! ! D46 D(13,11,14,15) -0.0885 -DE/DX = 0.0 ! ! D47 D(13,11,14,16) 155.5388 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.309535 1.427887 0.508369 2 1 0 -0.024884 1.039587 1.481368 3 1 0 -0.136487 2.490717 0.403189 4 6 0 -1.219623 0.773883 -0.296662 5 1 0 -1.768695 1.323728 -1.060543 6 6 0 -1.297145 -0.635155 -0.299489 7 1 0 -1.903021 -1.118314 -1.065561 8 6 0 -0.464910 -1.388249 0.502833 9 1 0 -0.408323 -2.463019 0.392771 10 1 0 -0.138889 -1.037381 1.476984 11 6 0 1.491280 0.611691 -0.237911 12 1 0 2.040387 1.136998 0.533521 13 1 0 1.367791 1.173371 -1.156046 14 6 0 1.416562 -0.768062 -0.240944 15 1 0 1.231971 -1.309296 -1.160989 16 1 0 1.904416 -1.353266 0.528379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085601 0.000000 3 H 1.081950 1.811271 0.000000 4 C 1.379875 2.158562 2.147206 0.000000 5 H 2.145106 3.095630 2.483642 1.089644 0.000000 6 C 2.425727 2.755878 3.407633 1.411172 2.153784 7 H 3.391104 3.830246 4.278197 2.153752 2.445739 8 C 2.820424 2.654344 3.894119 2.425613 3.390991 9 H 3.893876 3.687861 4.961200 3.407501 4.278106 10 H 2.654220 2.080100 3.687888 2.755809 3.830163 11 C 2.113301 2.331902 2.567367 2.716386 3.436736 12 H 2.367991 2.274477 2.566772 3.383596 4.133402 13 H 2.376652 2.985531 2.535639 2.755511 3.141539 14 C 2.891897 2.883006 3.666948 3.054533 3.897844 15 H 3.557410 3.752198 4.331216 3.331218 3.993357 16 H 3.554827 3.218095 4.353983 3.868473 4.814843 6 7 8 9 10 6 C 0.000000 7 H 1.089676 0.000000 8 C 1.379669 2.144968 0.000000 9 H 2.147165 2.483765 1.081872 0.000000 10 H 2.158518 3.095681 1.085526 1.811230 0.000000 11 C 3.055115 3.898615 2.893984 3.668801 2.884052 12 H 3.869567 4.816011 3.557292 4.356159 3.219828 13 H 3.332617 3.994773 3.559855 4.333215 3.753712 14 C 2.717590 3.438357 2.116075 2.569958 2.333075 15 H 2.755553 3.142253 2.377802 2.536891 2.985313 16 H 3.383939 4.134298 2.369722 2.568794 2.274804 11 12 13 14 15 11 C 0.000000 12 H 1.082855 0.000000 13 H 1.083376 1.818886 0.000000 14 C 1.381778 2.149002 2.146847 0.000000 15 H 2.146976 3.083709 2.486384 1.083278 0.000000 16 H 2.149172 2.493979 3.083691 1.082739 1.818813 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 -0.369171 1.412217 0.509829 2 1 0 -0.056385 1.039701 1.480359 3 1 0 -0.248143 2.481903 0.401476 4 6 0 -1.255174 0.714073 -0.284935 5 1 0 -1.837641 1.235708 -1.043851 6 6 0 -1.265364 -0.697062 -0.285111 7 1 0 -1.855276 -1.209967 -1.044273 8 6 0 -0.389976 -1.408130 0.509597 9 1 0 -0.283271 -2.479173 0.400374 10 1 0 -0.071145 -1.040346 1.479880 11 6 0 1.460840 0.681547 -0.253863 12 1 0 1.992092 1.233853 0.511188 13 1 0 1.301307 1.235035 -1.171417 14 6 0 1.452049 -0.700203 -0.254311 15 1 0 1.284120 -1.251290 -1.171695 16 1 0 1.975116 -1.260069 0.510722 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992999 3.8661844 2.4556740 ********************************************************************** 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 -- -1.05767 -0.95266 -0.92622 -0.80596 -0.75186 Alpha occ. eigenvalues -- -0.65649 -0.61927 -0.58827 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46228 -0.46107 -0.44023 -0.42925 Alpha occ. eigenvalues -- -0.32757 -0.32532 Alpha virt. eigenvalues -- 0.01732 0.03066 0.09825 0.18493 0.19366 Alpha virt. eigenvalues -- 0.20969 0.21010 0.21629 0.21822 0.22491 Alpha virt. eigenvalues -- 0.22900 0.23494 0.23825 0.23972 0.24445 Alpha virt. eigenvalues -- 0.24461 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05767 -0.95266 -0.92622 -0.80596 -0.75186 1 1 C 1S 0.34956 -0.08772 0.47081 0.36848 -0.04174 2 1PX -0.04210 0.11812 -0.05628 0.05921 0.16509 3 1PY -0.09812 0.03898 0.01150 0.08451 0.02196 4 1PZ -0.05784 0.03526 -0.05761 0.12112 0.05047 5 2 H 1S 0.16165 -0.00713 0.17524 0.23626 0.03363 6 3 H 1S 0.12155 -0.01553 0.22687 0.21644 0.00721 7 4 C 1S 0.42073 -0.30321 0.28862 -0.26984 -0.18306 8 1PX 0.08875 0.01664 0.08453 0.15134 0.01491 9 1PY -0.06911 0.06998 0.20382 0.20264 -0.12146 10 1PZ 0.05899 -0.01140 0.06471 0.17735 -0.00904 11 5 H 1S 0.13871 -0.12325 0.13553 -0.18318 -0.11891 12 6 C 1S 0.42066 -0.30502 -0.28702 -0.26940 0.18352 13 1PX 0.08965 0.01504 -0.08172 0.14843 -0.01712 14 1PY 0.06787 -0.06892 0.20542 -0.20516 -0.12092 15 1PZ 0.05900 -0.01183 -0.06466 0.17737 0.00838 16 7 H 1S 0.13867 -0.12408 -0.13482 -0.18295 0.11942 17 8 C 1S 0.34920 -0.09094 -0.47034 0.36881 0.04097 18 1PX -0.04077 0.11761 0.05571 0.05783 -0.16459 19 1PY 0.09877 -0.04069 0.01077 -0.08535 0.02422 20 1PZ -0.05782 0.03573 0.05751 0.12094 -0.05098 21 9 H 1S 0.12137 -0.01703 -0.22674 0.21657 -0.00753 22 10 H 1S 0.16149 -0.00832 -0.17524 0.23631 -0.03438 23 11 C 1S 0.27723 0.50651 0.11764 -0.12763 0.40899 24 1PX -0.04639 0.04385 -0.03254 -0.05688 0.03890 25 1PY -0.06248 -0.14401 0.08598 0.08387 0.27808 26 1PZ 0.01259 -0.00509 0.01104 0.06231 -0.00317 27 12 H 1S 0.11332 0.21093 0.07864 -0.01872 0.28965 28 13 H 1S 0.11899 0.19687 0.08140 -0.05920 0.27191 29 14 C 1S 0.27696 0.50574 -0.12116 -0.12859 -0.40892 30 1PX -0.04549 0.04579 0.03311 -0.05788 -0.03491 31 1PY 0.06324 0.14397 0.08441 -0.08251 0.27871 32 1PZ 0.01259 -0.00505 -0.01084 0.06215 0.00315 33 15 H 1S 0.11888 0.19632 -0.08281 -0.05973 -0.27192 34 16 H 1S 0.11319 0.21039 -0.08011 -0.01934 -0.28971 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 -0.23978 0.06024 -0.00941 -0.00424 0.02911 2 1PX -0.15065 -0.01304 0.08385 0.24132 0.00964 3 1PY -0.11789 0.34645 0.09809 0.04650 0.04635 4 1PZ -0.25314 -0.15519 0.15877 0.30659 0.14877 5 2 H 1S -0.24398 -0.14800 0.10453 0.23668 0.10649 6 3 H 1S -0.18730 0.26326 0.05763 0.03537 0.03209 7 4 C 1S 0.28061 0.00125 0.02524 -0.01999 -0.01947 8 1PX -0.06926 -0.12800 -0.20809 -0.18846 -0.13923 9 1PY 0.16721 0.29813 -0.03634 -0.28479 0.05620 10 1PZ -0.11750 -0.23145 -0.13253 -0.16010 -0.06973 11 5 H 1S 0.25970 0.24373 0.13860 0.04708 0.10155 12 6 C 1S -0.28054 0.00148 0.02488 -0.01978 -0.02008 13 1PX 0.07167 -0.13233 -0.20730 -0.18434 -0.14152 14 1PY 0.16597 -0.29632 0.03958 0.28743 -0.05424 15 1PZ 0.11731 -0.23170 -0.13235 -0.16010 -0.07192 16 7 H 1S -0.25949 0.24398 0.13820 0.04729 0.10295 17 8 C 1S 0.23985 0.06002 -0.00910 -0.00426 0.02851 18 1PX 0.14915 -0.01796 0.08255 0.24064 0.00990 19 1PY -0.12042 -0.34599 -0.09950 -0.04965 -0.05177 20 1PZ 0.25281 -0.15557 0.15876 0.30678 0.14726 21 9 H 1S 0.18757 0.26303 0.05790 0.03511 0.03574 22 10 H 1S 0.24380 -0.14819 0.10466 0.23692 0.10430 23 11 C 1S 0.14394 0.01012 -0.00305 -0.02078 0.02213 24 1PX 0.03250 0.00612 0.20041 -0.10857 -0.11929 25 1PY 0.09339 0.09559 0.04330 0.19176 -0.56054 26 1PZ -0.05012 -0.13636 0.42618 -0.22183 -0.02986 27 12 H 1S 0.07750 -0.02141 0.28219 -0.07444 -0.25498 28 13 H 1S 0.12502 0.11906 -0.24203 0.19868 -0.17020 29 14 C 1S -0.14383 0.01060 -0.00308 -0.02077 0.02196 30 1PX -0.03116 0.00496 0.19977 -0.11120 -0.11194 31 1PY 0.09405 -0.09584 -0.04611 -0.19022 0.56207 32 1PZ 0.04935 -0.13640 0.42612 -0.22224 -0.03027 33 15 H 1S -0.12461 0.11934 -0.24206 0.19893 -0.16977 34 16 H 1S -0.07787 -0.02109 0.28210 -0.07459 -0.25546 11 12 13 14 15 O O O O O Eigenvalues -- -0.50175 -0.46228 -0.46107 -0.44023 -0.42925 1 1 C 1S -0.05061 0.00758 0.05262 0.00574 0.01047 2 1PX 0.09057 0.31225 -0.11723 -0.07217 -0.10583 3 1PY 0.48428 0.04470 0.01181 0.33052 0.05777 4 1PZ -0.11647 -0.22995 -0.29205 -0.03704 -0.23688 5 2 H 1S -0.18606 -0.09383 -0.19933 -0.15843 -0.18470 6 3 H 1S 0.34741 0.08580 0.05284 0.26974 0.06257 7 4 C 1S -0.06374 -0.02393 -0.06535 0.04698 -0.02025 8 1PX -0.14387 0.28591 0.24777 -0.04517 0.14723 9 1PY 0.00570 -0.18709 -0.02515 -0.38685 0.00444 10 1PZ -0.20133 -0.27427 0.20960 0.19854 0.13773 11 5 H 1S 0.12756 -0.05730 -0.27189 -0.22256 -0.16193 12 6 C 1S 0.06356 -0.02226 0.06581 0.04697 0.02034 13 1PX 0.14179 0.28331 -0.25449 -0.03951 -0.14720 14 1PY 0.00246 0.18243 -0.02561 0.38742 0.00632 15 1PZ 0.20137 -0.27809 -0.20367 0.19826 -0.13739 16 7 H 1S -0.12642 -0.05160 0.27323 -0.22239 0.16194 17 8 C 1S 0.05090 0.00640 -0.05272 0.00576 -0.01049 18 1PX -0.08445 0.31340 0.11053 -0.07618 0.10623 19 1PY 0.48505 -0.04789 0.01117 -0.32928 0.05617 20 1PZ 0.11865 -0.22274 0.29716 -0.03754 0.23680 21 9 H 1S -0.34723 0.08402 -0.05477 0.26963 -0.06260 22 10 H 1S 0.18726 -0.08868 0.20151 -0.15853 0.18447 23 11 C 1S -0.02221 -0.01006 0.00122 0.00351 0.00036 24 1PX -0.00059 -0.30506 -0.11580 0.16781 0.15864 25 1PY -0.00658 -0.03243 0.00298 -0.10968 -0.00020 26 1PZ -0.04575 0.18669 -0.27187 -0.04939 0.37579 27 12 H 1S -0.03630 -0.02742 -0.20518 -0.00883 0.28244 28 13 H 1S 0.02358 -0.08979 0.20074 -0.03121 -0.27944 29 14 C 1S 0.02251 -0.01010 -0.00099 0.00369 -0.00034 30 1PX -0.00001 -0.30150 0.12242 0.16902 -0.15827 31 1PY -0.00048 0.03625 0.00069 0.10751 0.00214 32 1PZ 0.04521 0.19224 0.26798 -0.04906 -0.37568 33 15 H 1S -0.02538 -0.09365 -0.19898 -0.03144 0.27931 34 16 H 1S 0.03367 -0.02271 0.20578 -0.00881 -0.28227 16 17 18 19 20 O O V V V Eigenvalues -- -0.32757 -0.32532 0.01732 0.03066 0.09825 1 1 C 1S -0.05418 0.04871 0.08120 0.01908 0.04946 2 1PX -0.46255 0.06931 0.47863 -0.02513 0.34787 3 1PY 0.15981 -0.05039 -0.14779 -0.00780 -0.10077 4 1PZ 0.26678 0.02287 -0.28376 0.01845 -0.18031 5 2 H 1S 0.00070 0.09736 -0.01278 0.07271 -0.01728 6 3 H 1S 0.04051 -0.01162 -0.00717 0.00191 0.02129 7 4 C 1S -0.00098 -0.00636 0.00436 -0.01676 0.05374 8 1PX -0.18023 0.35606 -0.23180 0.34114 -0.30368 9 1PY 0.03500 -0.02695 0.04913 -0.01123 0.00509 10 1PZ 0.23126 -0.31476 0.21183 -0.29037 0.29874 11 5 H 1S -0.05297 0.01058 0.03341 0.01135 -0.00096 12 6 C 1S -0.00002 -0.00636 0.00415 0.01681 -0.05365 13 1PX 0.23187 0.32545 -0.22601 -0.34600 0.30361 14 1PY 0.03502 0.01685 -0.04563 -0.00731 0.00068 15 1PZ -0.27564 -0.27687 0.20633 0.29465 -0.29835 16 7 H 1S 0.05416 0.00269 0.03366 -0.01061 0.00109 17 8 C 1S 0.06048 0.04002 0.08127 -0.01734 -0.04898 18 1PX 0.47077 0.00085 0.48077 0.03547 -0.34796 19 1PY 0.15945 0.02638 0.14160 -0.00508 -0.09569 20 1PZ -0.26084 0.06188 -0.28371 -0.02471 0.17968 21 9 H 1S -0.04189 -0.00576 -0.00697 -0.00181 -0.02133 22 10 H 1S 0.01391 0.09619 -0.01121 -0.07277 0.01731 23 11 C 1S 0.01996 -0.07693 -0.04464 -0.07073 -0.05867 24 1PX 0.25249 0.45908 0.20811 0.48886 0.34861 25 1PY 0.01362 -0.10431 -0.04271 -0.07390 -0.05865 26 1PZ -0.12215 -0.17712 -0.08850 -0.19782 -0.14660 27 12 H 1S 0.05140 -0.01391 -0.04911 0.04258 -0.00095 28 13 H 1S 0.07377 -0.02898 -0.04315 0.03088 0.00187 29 14 C 1S -0.03108 -0.07280 -0.04602 0.06935 0.05819 30 1PX -0.18206 0.49307 0.22003 -0.48550 -0.34843 31 1PY 0.03128 0.09475 0.04144 -0.06655 -0.05388 32 1PZ 0.09497 -0.19338 -0.09311 0.19604 0.14626 33 15 H 1S -0.07708 -0.01789 -0.04233 -0.03160 -0.00197 34 16 H 1S -0.05271 -0.00625 -0.04801 -0.04343 0.00073 21 22 23 24 25 V V V V V Eigenvalues -- 0.18493 0.19366 0.20969 0.21010 0.21629 1 1 C 1S -0.03972 -0.14411 0.02943 -0.01854 0.14632 2 1PX 0.13192 0.22097 -0.00104 0.00952 -0.11292 3 1PY 0.22523 0.08729 0.00199 0.04016 -0.40359 4 1PZ 0.02744 0.31224 0.00573 -0.01838 0.07899 5 2 H 1S 0.07502 -0.20625 -0.01981 0.03874 -0.28589 6 3 H 1S -0.24700 0.04605 -0.02679 -0.02863 0.29773 7 4 C 1S -0.14332 0.07270 0.00619 0.02429 -0.24344 8 1PX 0.06170 0.29734 0.00642 0.00135 -0.07431 9 1PY 0.56897 0.05935 -0.03708 0.01695 -0.14973 10 1PZ 0.04781 0.29515 -0.00635 0.00457 -0.07037 11 5 H 1S -0.11039 0.31074 0.01458 -0.02075 0.16618 12 6 C 1S 0.14372 0.07159 -0.00625 0.02414 -0.24053 13 1PX -0.05257 0.29600 -0.00684 0.00108 -0.07042 14 1PY 0.56954 -0.06517 -0.03687 -0.01768 0.15165 15 1PZ -0.04691 0.29513 0.00632 0.00468 -0.06917 16 7 H 1S 0.11102 0.31068 -0.01445 -0.02095 0.16587 17 8 C 1S 0.03935 -0.14381 -0.02900 -0.01906 0.14484 18 1PX -0.12811 0.21959 0.00105 0.00895 -0.10581 19 1PY 0.22641 -0.09105 0.00187 -0.04012 0.40422 20 1PZ -0.02649 0.31159 -0.00539 -0.01836 0.08085 21 9 H 1S 0.24676 0.04511 0.02638 -0.02800 0.29829 22 10 H 1S -0.07541 -0.20569 0.01937 0.03888 -0.28648 23 11 C 1S -0.01083 0.00312 -0.20462 -0.02694 0.01614 24 1PX 0.00039 -0.01146 0.07384 -0.17176 -0.00028 25 1PY 0.02356 0.00191 0.62741 -0.01435 0.01678 26 1PZ -0.00046 -0.00452 -0.02213 -0.40001 -0.04800 27 12 H 1S -0.00913 0.00536 -0.16957 0.41133 0.02797 28 13 H 1S -0.00329 -0.00745 -0.16356 -0.36747 -0.06381 29 14 C 1S 0.01091 0.00309 0.20566 -0.02301 0.01638 30 1PX -0.00009 -0.01138 -0.06236 -0.17236 -0.00083 31 1PY 0.02354 -0.00182 0.62749 0.02832 -0.01570 32 1PZ 0.00053 -0.00457 0.02976 -0.39859 -0.04779 33 15 H 1S 0.00328 -0.00754 0.16973 -0.36381 -0.06335 34 16 H 1S 0.00900 0.00538 0.16142 0.41351 0.02826 26 27 28 29 30 V V V V V Eigenvalues -- 0.21822 0.22491 0.22900 0.23494 0.23825 1 1 C 1S 0.21301 -0.16743 0.39977 0.00771 0.18639 2 1PX -0.23190 -0.01890 0.04692 -0.01078 0.05270 3 1PY -0.03559 0.11560 0.14345 0.01562 0.36943 4 1PZ -0.34135 -0.15187 0.14475 0.01098 -0.00890 5 2 H 1S 0.20199 0.31498 -0.32072 0.00369 -0.02355 6 3 H 1S -0.14958 -0.00071 -0.38545 0.00015 -0.43418 7 4 C 1S -0.35175 0.33962 -0.00482 0.07409 0.14970 8 1PX -0.24831 -0.13197 -0.05879 -0.04238 0.07699 9 1PY -0.02907 -0.05460 -0.03337 0.00496 -0.28614 10 1PZ -0.17326 -0.15545 -0.08093 -0.07028 0.10231 11 5 H 1S 0.04849 -0.39912 -0.05293 -0.11431 0.11244 12 6 C 1S 0.35299 -0.34052 -0.00746 -0.07394 -0.15282 13 1PX 0.24890 0.13140 -0.05783 0.04270 -0.08031 14 1PY -0.03340 -0.05600 0.03282 0.00415 -0.28264 15 1PZ 0.17445 0.15592 -0.08008 0.07049 -0.10106 16 7 H 1S -0.04835 0.40030 -0.05086 0.11436 -0.10832 17 8 C 1S -0.21387 0.16607 0.39941 -0.00911 -0.18691 18 1PX 0.23219 0.02006 0.04507 0.01065 -0.04918 19 1PY -0.04201 0.11621 -0.14221 0.01573 0.37004 20 1PZ 0.34126 0.15076 0.14468 -0.01137 0.00665 21 9 H 1S 0.14733 0.00242 -0.38371 0.00105 0.43440 22 10 H 1S -0.20057 -0.31354 -0.32129 -0.00250 0.02591 23 11 C 1S 0.00715 -0.08937 0.09967 0.47142 0.02601 24 1PX 0.01922 -0.03843 0.02308 0.13184 -0.00534 25 1PY -0.00781 0.02395 0.06732 -0.03153 -0.04053 26 1PZ -0.00255 -0.01442 -0.01971 0.06198 -0.02907 27 12 H 1S -0.00330 0.07190 -0.07828 -0.40809 0.02386 28 13 H 1S -0.00422 0.03633 -0.10372 -0.25392 -0.01818 29 14 C 1S -0.00722 0.08895 0.09883 -0.47018 -0.02691 30 1PX -0.01922 0.03861 0.02185 -0.13179 0.00474 31 1PY -0.00749 0.02371 -0.06858 -0.03067 -0.03993 32 1PZ 0.00292 0.01472 -0.01951 -0.06260 0.02926 33 15 H 1S 0.00462 -0.03574 -0.10351 0.25228 0.01916 34 16 H 1S 0.00304 -0.07169 -0.07815 0.40717 -0.02314 31 32 33 34 V V V V Eigenvalues -- 0.23972 0.24445 0.24461 0.24928 1 1 C 1S 0.09158 0.00261 0.10237 0.31105 2 1PX -0.12568 0.00646 0.04598 0.02269 3 1PY 0.14242 0.02385 -0.01269 -0.08978 4 1PZ -0.22816 -0.00834 0.05760 0.17333 5 2 H 1S 0.17159 0.01121 -0.12964 -0.38372 6 3 H 1S -0.19709 -0.02658 -0.06094 -0.10385 7 4 C 1S -0.29895 0.01325 0.01739 0.06285 8 1PX 0.06625 0.00867 -0.03931 -0.19749 9 1PY -0.24254 -0.02321 0.01628 0.05365 10 1PZ 0.12797 0.01284 -0.02983 -0.26112 11 5 H 1S 0.39622 0.00899 -0.05258 -0.28375 12 6 C 1S -0.29744 -0.01208 0.01780 -0.06265 13 1PX 0.06996 -0.01181 -0.03773 0.19851 14 1PY 0.24432 -0.02406 -0.01369 0.05057 15 1PZ 0.12850 -0.01496 -0.02749 0.26140 16 7 H 1S 0.39661 -0.01263 -0.05013 0.28379 17 8 C 1S 0.09325 0.00481 0.10104 -0.31225 18 1PX -0.12757 -0.00284 0.04642 -0.02438 19 1PY -0.14408 0.02478 0.00989 -0.08955 20 1PZ -0.22913 0.01236 0.05623 -0.17379 21 9 H 1S -0.20127 0.02214 -0.06235 0.10450 22 10 H 1S 0.17232 -0.02050 -0.12707 0.38501 23 11 C 1S -0.04501 -0.12032 -0.35436 -0.06420 24 1PX -0.00395 0.16173 -0.05970 0.01031 25 1PY -0.03306 -0.00574 -0.27219 -0.01581 26 1PZ 0.00761 0.45227 0.03139 -0.00130 27 12 H 1S 0.04061 -0.25870 0.33999 0.05548 28 13 H 1S 0.04561 0.43907 0.35818 0.05602 29 14 C 1S -0.04523 0.09452 -0.36355 0.06540 30 1PX -0.00359 -0.16587 -0.04457 -0.01037 31 1PY 0.03342 0.01625 0.27321 -0.01661 32 1PZ 0.00730 -0.44956 0.06352 0.00113 33 15 H 1S 0.04572 -0.41294 0.38985 -0.05728 34 16 H 1S 0.04114 0.28326 0.32229 -0.05662 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12398 2 1PX 0.03138 0.98499 3 1PY 0.03026 -0.00218 1.08817 4 1PZ 0.03545 0.02411 -0.04810 1.07109 5 2 H 1S 0.55213 0.24448 -0.30845 0.70769 0.85080 6 3 H 1S 0.55285 0.07835 0.80627 -0.10528 -0.00636 7 4 C 1S 0.29848 -0.33595 -0.25360 -0.27032 0.00167 8 1PX 0.36597 0.19129 -0.34582 -0.51792 -0.02998 9 1PY 0.23609 -0.30845 -0.06173 -0.17696 -0.00585 10 1PZ 0.25159 -0.62861 -0.12320 0.07694 0.00070 11 5 H 1S -0.01270 0.01425 0.00691 0.02011 0.07757 12 6 C 1S -0.00277 0.00250 0.01310 -0.00889 -0.01652 13 1PX 0.00703 0.00227 -0.01865 0.01474 0.03869 14 1PY -0.00753 0.02576 0.01547 0.00058 -0.01736 15 1PZ -0.01580 0.02077 0.00099 -0.01484 -0.03439 16 7 H 1S 0.03980 -0.05932 -0.02624 -0.02000 0.00759 17 8 C 1S -0.03375 -0.04104 0.02970 0.01842 0.00453 18 1PX -0.04169 -0.22922 0.07402 0.12828 0.00100 19 1PY -0.02921 -0.07047 0.02695 0.04372 0.01641 20 1PZ 0.01856 0.12763 -0.04546 -0.11515 0.00241 21 9 H 1S 0.01342 0.01311 -0.01003 -0.00216 0.00059 22 10 H 1S 0.00452 0.00070 -0.01640 0.00244 0.04886 23 11 C 1S 0.01384 0.10896 -0.04912 -0.06689 0.00531 24 1PX -0.13471 -0.39821 0.15171 0.22178 -0.02225 25 1PY 0.02038 0.08835 -0.01888 -0.05142 -0.00122 26 1PZ 0.04813 0.17339 -0.05915 -0.09424 0.01234 27 12 H 1S -0.00043 0.02496 -0.00057 -0.01255 0.00607 28 13 H 1S 0.00667 0.01387 -0.00282 -0.01079 0.00108 29 14 C 1S -0.00427 0.00869 0.00404 -0.01254 -0.00850 30 1PX 0.03251 0.00837 -0.00731 0.01834 0.05401 31 1PY 0.00071 -0.02248 0.01040 0.01443 0.00698 32 1PZ -0.01400 -0.00298 0.00282 -0.00982 -0.01928 33 15 H 1S 0.00881 0.03323 -0.01362 -0.01837 0.00252 34 16 H 1S 0.00896 0.03423 -0.01439 -0.02078 0.00585 6 7 8 9 10 6 3 H 1S 0.86536 7 4 C 1S -0.01343 1.10060 8 1PX -0.01609 -0.05260 1.00924 9 1PY -0.00240 0.02939 -0.02707 0.99350 10 1PZ -0.00263 -0.03457 0.00497 -0.02306 1.05080 11 5 H 1S -0.01991 0.56724 -0.42280 0.38322 -0.56399 12 6 C 1S 0.04891 0.28488 -0.02008 -0.48742 0.03080 13 1PX -0.00255 -0.01310 0.36963 0.00629 -0.24231 14 1PY 0.06706 0.48766 -0.02091 -0.64801 0.01815 15 1PZ 0.00968 0.03099 -0.24245 -0.01491 0.31145 16 7 H 1S -0.01274 -0.01955 0.00779 0.01991 -0.01000 17 8 C 1S 0.01343 -0.00277 0.00715 0.00744 -0.01581 18 1PX 0.01332 0.00233 0.00216 -0.02556 0.02079 19 1PY 0.00988 -0.01313 0.01887 0.01557 -0.00128 20 1PZ -0.00219 -0.00891 0.01479 -0.00080 -0.01493 21 9 H 1S 0.00219 0.04893 -0.00361 -0.06704 0.00974 22 10 H 1S 0.00061 -0.01654 0.03892 0.01682 -0.03439 23 11 C 1S -0.00499 -0.00180 -0.02102 0.00445 0.02372 24 1PX 0.00253 0.00222 -0.00787 -0.00036 0.01340 25 1PY 0.00105 -0.00069 -0.02380 0.00616 0.02090 26 1PZ -0.00024 0.00572 -0.00268 0.00787 0.00327 27 12 H 1S 0.00681 0.00805 -0.03162 0.00821 0.03363 28 13 H 1S 0.00617 0.00071 -0.02829 0.00450 0.02086 29 14 C 1S 0.00906 -0.00624 -0.03923 0.00606 0.02944 30 1PX 0.00561 0.01330 0.21661 -0.02486 -0.17311 31 1PY 0.01368 0.00003 0.02784 -0.00583 -0.02349 32 1PZ -0.00217 -0.00548 -0.08634 0.01173 0.06754 33 15 H 1S -0.00233 0.00161 0.00247 0.00097 -0.00102 34 16 H 1S -0.00197 0.00203 0.00861 -0.00218 -0.00717 11 12 13 14 15 11 5 H 1S 0.86248 12 6 C 1S -0.01954 1.10056 13 1PX 0.00753 -0.05298 1.00987 14 1PY -0.02000 -0.02859 0.02678 0.99265 15 1PZ -0.01002 -0.03465 0.00549 0.02302 1.05057 16 7 H 1S -0.01509 0.56720 -0.42826 -0.37688 -0.56418 17 8 C 1S 0.03983 0.29861 0.36223 -0.24155 0.25192 18 1PX -0.05889 -0.33216 0.20129 0.30476 -0.62679 19 1PY 0.02709 0.25852 0.34240 -0.07115 0.13205 20 1PZ -0.02000 -0.27034 -0.51547 0.18444 0.07712 21 9 H 1S -0.01275 -0.01343 -0.01597 0.00264 -0.00271 22 10 H 1S 0.00759 0.00167 -0.02985 0.00629 0.00065 23 11 C 1S 0.00421 -0.00624 -0.03937 -0.00552 0.02949 24 1PX -0.02527 0.01329 0.21570 0.02158 -0.17202 25 1PY 0.00158 -0.00021 -0.03072 -0.00570 0.02570 26 1PZ 0.00859 -0.00548 -0.08613 -0.01046 0.06722 27 12 H 1S 0.00015 0.00204 0.00866 0.00205 -0.00719 28 13 H 1S 0.00670 0.00161 0.00247 -0.00100 -0.00104 29 14 C 1S 0.00346 -0.00181 -0.02102 -0.00413 0.02365 30 1PX -0.00330 0.00220 -0.00750 0.00061 0.01303 31 1PY -0.00004 0.00067 0.02395 0.00581 -0.02103 32 1PZ 0.00160 0.00571 -0.00277 -0.00783 0.00324 33 15 H 1S 0.00308 0.00073 -0.02816 -0.00408 0.02071 34 16 H 1S 0.00246 0.00798 -0.03162 -0.00769 0.03343 16 17 18 19 20 16 7 H 1S 0.86251 17 8 C 1S -0.01270 1.12398 18 1PX 0.01415 0.03097 0.98541 19 1PY -0.00712 -0.03072 0.00368 1.08810 20 1PZ 0.02011 0.03545 0.02465 0.04775 1.07123 21 9 H 1S -0.01991 0.55291 0.06740 -0.80713 -0.10586 22 10 H 1S 0.07761 0.55219 0.24936 0.30477 0.70755 23 11 C 1S 0.00346 -0.00427 0.00868 -0.00413 -0.01257 24 1PX -0.00328 0.03241 0.00897 0.00744 0.01802 25 1PY 0.00009 -0.00113 0.02249 0.00996 -0.01467 26 1PZ 0.00160 -0.01396 -0.00308 -0.00281 -0.00977 27 12 H 1S 0.00248 0.00896 0.03453 0.01395 -0.02082 28 13 H 1S 0.00308 0.00881 0.03353 0.01320 -0.01845 29 14 C 1S 0.00419 0.01354 0.10888 0.04737 -0.06650 30 1PX -0.02532 -0.13427 -0.40113 -0.14641 0.22225 31 1PY -0.00125 -0.01842 -0.08306 -0.01579 0.04837 32 1PZ 0.00860 0.04785 0.17400 0.05674 -0.09430 33 15 H 1S 0.00669 0.00668 0.01394 0.00263 -0.01082 34 16 H 1S 0.00015 -0.00043 0.02491 0.00023 -0.01254 21 22 23 24 25 21 9 H 1S 0.86531 22 10 H 1S -0.00634 0.85077 23 11 C 1S 0.00901 -0.00850 1.11899 24 1PX 0.00528 0.05367 0.01149 1.02292 25 1PY -0.01365 -0.00768 0.05830 0.00970 1.02263 26 1PZ -0.00212 -0.01919 -0.00606 0.03898 -0.00846 27 12 H 1S -0.00197 0.00585 0.55468 0.38654 0.39585 28 13 H 1S -0.00233 0.00254 0.55442 -0.14137 0.39760 29 14 C 1S -0.00497 0.00532 0.30556 -0.07687 -0.49391 30 1PX 0.00256 -0.02229 -0.07095 0.66179 -0.06021 31 1PY -0.00108 0.00148 0.49474 0.04329 -0.64636 32 1PZ -0.00025 0.01240 0.03048 -0.22457 0.02131 33 15 H 1S 0.00621 0.00102 -0.00745 0.01683 0.01195 34 16 H 1S 0.00683 0.00617 -0.00972 0.01900 0.01492 26 27 28 29 30 26 1PZ 1.11569 27 12 H 1S 0.59529 0.86254 28 13 H 1S -0.69512 -0.01061 0.85614 29 14 C 1S 0.02999 -0.00970 -0.00744 1.11904 30 1PX -0.22478 0.01898 0.01682 0.01079 1.02279 31 1PY -0.01884 -0.01510 -0.01212 -0.05845 -0.00963 32 1PZ 0.19345 -0.01898 0.00262 -0.00611 0.03903 33 15 H 1S 0.00269 0.07692 -0.02616 0.55450 -0.14727 34 16 H 1S -0.01891 -0.02605 0.07692 0.55480 0.38074 31 32 33 34 31 1PY 1.02288 32 1PZ 0.00787 1.11575 33 15 H 1S -0.39547 -0.69506 0.85613 34 16 H 1S -0.40132 0.59529 -0.01060 0.86255 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12398 2 1PX 0.00000 0.98499 3 1PY 0.00000 0.00000 1.08817 4 1PZ 0.00000 0.00000 0.00000 1.07109 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85080 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.86536 7 4 C 1S 0.00000 1.10060 8 1PX 0.00000 0.00000 1.00924 9 1PY 0.00000 0.00000 0.00000 0.99350 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.05080 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.86248 12 6 C 1S 0.00000 1.10056 13 1PX 0.00000 0.00000 1.00987 14 1PY 0.00000 0.00000 0.00000 0.99265 15 1PZ 0.00000 0.00000 0.00000 0.00000 1.05057 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.86251 17 8 C 1S 0.00000 1.12398 18 1PX 0.00000 0.00000 0.98541 19 1PY 0.00000 0.00000 0.00000 1.08810 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.07123 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.86531 22 10 H 1S 0.00000 0.85077 23 11 C 1S 0.00000 0.00000 1.11899 24 1PX 0.00000 0.00000 0.00000 1.02292 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02263 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.11569 27 12 H 1S 0.00000 0.86254 28 13 H 1S 0.00000 0.00000 0.85614 29 14 C 1S 0.00000 0.00000 0.00000 1.11904 30 1PX 0.00000 0.00000 0.00000 0.00000 1.02279 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PY 1.02288 32 1PZ 0.00000 1.11575 33 15 H 1S 0.00000 0.00000 0.85613 34 16 H 1S 0.00000 0.00000 0.00000 0.86255 Gross orbital populations: 1 1 1 C 1S 1.12398 2 1PX 0.98499 3 1PY 1.08817 4 1PZ 1.07109 5 2 H 1S 0.85080 6 3 H 1S 0.86536 7 4 C 1S 1.10060 8 1PX 1.00924 9 1PY 0.99350 10 1PZ 1.05080 11 5 H 1S 0.86248 12 6 C 1S 1.10056 13 1PX 1.00987 14 1PY 0.99265 15 1PZ 1.05057 16 7 H 1S 0.86251 17 8 C 1S 1.12398 18 1PX 0.98541 19 1PY 1.08810 20 1PZ 1.07123 21 9 H 1S 0.86531 22 10 H 1S 0.85077 23 11 C 1S 1.11899 24 1PX 1.02292 25 1PY 1.02263 26 1PZ 1.11569 27 12 H 1S 0.86254 28 13 H 1S 0.85614 29 14 C 1S 1.11904 30 1PX 1.02279 31 1PY 1.02288 32 1PZ 1.11575 33 15 H 1S 0.85613 34 16 H 1S 0.86255 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268227 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.850804 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.865356 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.154132 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862480 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153651 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862509 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.268720 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865309 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850773 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280229 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862542 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.856137 0.000000 0.000000 0.000000 14 C 0.000000 4.280459 0.000000 0.000000 15 H 0.000000 0.000000 0.856126 0.000000 16 H 0.000000 0.000000 0.000000 0.862546 Mulliken charges: 1 1 C -0.268227 2 H 0.149196 3 H 0.134644 4 C -0.154132 5 H 0.137520 6 C -0.153651 7 H 0.137491 8 C -0.268720 9 H 0.134691 10 H 0.149227 11 C -0.280229 12 H 0.137458 13 H 0.143863 14 C -0.280459 15 H 0.143874 16 H 0.137454 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015613 4 C -0.016612 6 C -0.016160 8 C 0.015199 11 C 0.001092 14 C 0.000869 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5316 Y= -0.0018 Z= 0.1479 Tot= 0.5518 N-N= 1.440480094439D+02 E-N=-2.461458982126D+02 KE=-2.102704976918D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057670 -1.075218 2 O -0.952658 -0.971418 3 O -0.926217 -0.941262 4 O -0.805959 -0.818321 5 O -0.751856 -0.777570 6 O -0.656492 -0.680202 7 O -0.619269 -0.613095 8 O -0.588274 -0.586497 9 O -0.530480 -0.499584 10 O -0.512339 -0.489802 11 O -0.501751 -0.505146 12 O -0.462277 -0.453814 13 O -0.461067 -0.480605 14 O -0.440228 -0.447712 15 O -0.429255 -0.457700 16 O -0.327566 -0.360835 17 O -0.325319 -0.354743 18 V 0.017318 -0.260067 19 V 0.030665 -0.254558 20 V 0.098254 -0.218325 21 V 0.184935 -0.168046 22 V 0.193656 -0.188135 23 V 0.209689 -0.151717 24 V 0.210099 -0.237051 25 V 0.216287 -0.211601 26 V 0.218220 -0.178901 27 V 0.224911 -0.243691 28 V 0.229003 -0.244545 29 V 0.234944 -0.245872 30 V 0.238247 -0.189032 31 V 0.239723 -0.207090 32 V 0.244455 -0.201774 33 V 0.244611 -0.228576 34 V 0.249275 -0.209640 Total kinetic energy from orbitals=-2.102704976918D+01 1|1| IMPERIAL COLLEGE-CHWS-277|FTS|RPM6|ZDO|C6H10|WM1415|14-Dec-2017|0 ||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=u ltrafine pop=full gfprint||Title Card Required||0,1|C,-0.3095349841,1. 4278867882,0.5083687414|H,-0.0248840747,1.0395871242,1.4813681395|H,-0 .1364869833,2.4907171082,0.4031890344|C,-1.2196234114,0.7738833224,-0. 2966617062|H,-1.7686948138,1.3237283065,-1.0605434002|C,-1.2971449229, -0.635154938,-0.2994893022|H,-1.9030210689,-1.1183136467,-1.0655609022 |C,-0.4649103239,-1.3882485889,0.5028328173|H,-0.4083234786,-2.4630193 438,0.3927714283|H,-0.1388892781,-1.0373813425,1.4769836449|C,1.491279 73,0.6116913517,-0.2379112534|H,2.0403865939,1.1369983898,0.5335212392 |H,1.3677905495,1.173370976,-1.1560457692|C,1.4165617855,-0.7680618908 ,-0.2409442633|H,1.2319706854,-1.3092961562,-1.1609891596|H,1.90441599 54,-1.3532664601,0.5283787112||Version=EM64W-G09RevD.01|State=1-A|HF=0 .1128603|RMSD=2.479e-009|RMSF=2.510e-005|Dipole=0.2082836,-0.0107726,0 .0603278|PG=C01 [X(C6H10)]||@ KINETICS FACT --------- = ------- MECHANISM FICTION Job cpu time: 0 days 0 hours 2 minutes 0.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 14 12:57:22 2017. 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: "\\icnas3.cc.ic.ac.uk\wm1415\Transition States\Ex 1 gfprint\diels_alder_TS_PM6_gfprint.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.3095349841,1.4278867882,0.5083687414 H,0,-0.0248840747,1.0395871242,1.4813681395 H,0,-0.1364869833,2.4907171082,0.4031890344 C,0,-1.2196234114,0.7738833224,-0.2966617062 H,0,-1.7686948138,1.3237283065,-1.0605434002 C,0,-1.2971449229,-0.635154938,-0.2994893022 H,0,-1.9030210689,-1.1183136467,-1.0655609022 C,0,-0.4649103239,-1.3882485889,0.5028328173 H,0,-0.4083234786,-2.4630193438,0.3927714283 H,0,-0.1388892781,-1.0373813425,1.4769836449 C,0,1.49127973,0.6116913517,-0.2379112534 H,0,2.0403865939,1.1369983898,0.5335212392 H,0,1.3677905495,1.173370976,-1.1560457692 C,0,1.4165617855,-0.7680618908,-0.2409442633 H,0,1.2319706854,-1.3092961562,-1.1609891596 H,0,1.9044159954,-1.3532664601,0.5283787112 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0856 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.082 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3799 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.1133 calculate D2E/DX2 analytically ! ! R5 R(2,11) 2.3319 calculate D2E/DX2 analytically ! ! R6 R(2,12) 2.2745 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.0896 calculate D2E/DX2 analytically ! ! R8 R(4,6) 1.4112 calculate D2E/DX2 analytically ! ! R9 R(6,7) 1.0897 calculate D2E/DX2 analytically ! ! R10 R(6,8) 1.3797 calculate D2E/DX2 analytically ! ! R11 R(8,9) 1.0819 calculate D2E/DX2 analytically ! ! R12 R(8,10) 1.0855 calculate D2E/DX2 analytically ! ! R13 R(8,14) 2.1161 calculate D2E/DX2 analytically ! ! R14 R(10,14) 2.3331 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0829 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0834 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.3818 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.0833 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.0827 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.3629 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.7561 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 120.9544 calculate D2E/DX2 analytically ! ! A4 A(3,1,11) 102.0504 calculate D2E/DX2 analytically ! ! A5 A(4,1,11) 99.9592 calculate D2E/DX2 analytically ! ! A6 A(1,2,12) 81.3303 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 120.1438 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 120.7066 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 118.3438 calculate D2E/DX2 analytically ! ! A10 A(4,6,7) 118.3385 calculate D2E/DX2 analytically ! ! A11 A(4,6,8) 120.712 calculate D2E/DX2 analytically ! ! A12 A(7,6,8) 120.1457 calculate D2E/DX2 analytically ! ! A13 A(6,8,9) 120.9746 calculate D2E/DX2 analytically ! ! A14 A(6,8,10) 121.7761 calculate D2E/DX2 analytically ! ! A15 A(6,8,14) 99.9015 calculate D2E/DX2 analytically ! ! A16 A(9,8,10) 113.3712 calculate D2E/DX2 analytically ! ! A17 A(9,8,14) 102.0577 calculate D2E/DX2 analytically ! ! A18 A(1,11,12) 89.609 calculate D2E/DX2 analytically ! ! A19 A(1,11,13) 90.1092 calculate D2E/DX2 analytically ! ! A20 A(1,11,14) 109.8982 calculate D2E/DX2 analytically ! ! A21 A(2,11,13) 117.1026 calculate D2E/DX2 analytically ! ! A22 A(2,11,14) 98.6088 calculate D2E/DX2 analytically ! ! A23 A(12,11,13) 114.2073 calculate D2E/DX2 analytically ! ! A24 A(12,11,14) 120.8897 calculate D2E/DX2 analytically ! ! A25 A(13,11,14) 120.6418 calculate D2E/DX2 analytically ! ! A26 A(8,14,11) 109.8745 calculate D2E/DX2 analytically ! ! A27 A(8,14,15) 90.0335 calculate D2E/DX2 analytically ! ! A28 A(8,14,16) 89.5684 calculate D2E/DX2 analytically ! ! A29 A(10,14,11) 98.6096 calculate D2E/DX2 analytically ! ! A30 A(10,14,15) 117.0072 calculate D2E/DX2 analytically ! ! A31 A(10,14,16) 73.43 calculate D2E/DX2 analytically ! ! A32 A(11,14,15) 120.662 calculate D2E/DX2 analytically ! ! A33 A(11,14,16) 120.9152 calculate D2E/DX2 analytically ! ! A34 A(15,14,16) 114.2177 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,12) -79.3295 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) 122.8031 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,5) 156.9578 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,6) -33.4917 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,5) 0.7426 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,6) 170.2931 calculate D2E/DX2 analytically ! ! D7 D(11,1,4,5) -109.8968 calculate D2E/DX2 analytically ! ! D8 D(11,1,4,6) 59.6536 calculate D2E/DX2 analytically ! ! D9 D(3,1,11,12) 60.1356 calculate D2E/DX2 analytically ! ! D10 D(3,1,11,13) -54.0715 calculate D2E/DX2 analytically ! ! D11 D(3,1,11,14) -176.9405 calculate D2E/DX2 analytically ! ! D12 D(4,1,11,12) -175.0111 calculate D2E/DX2 analytically ! ! D13 D(4,1,11,13) 70.7817 calculate D2E/DX2 analytically ! ! D14 D(4,1,11,14) -52.0872 calculate D2E/DX2 analytically ! ! D15 D(1,2,11,12) 123.3479 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,7) -169.7291 calculate D2E/DX2 analytically ! ! D17 D(1,4,6,8) 0.0184 calculate D2E/DX2 analytically ! ! D18 D(5,4,6,7) 0.0056 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,8) 169.7531 calculate D2E/DX2 analytically ! ! D20 D(4,6,8,9) -170.2143 calculate D2E/DX2 analytically ! ! D21 D(4,6,8,10) 33.4277 calculate D2E/DX2 analytically ! ! D22 D(4,6,8,14) -59.5983 calculate D2E/DX2 analytically ! ! D23 D(7,6,8,9) -0.6514 calculate D2E/DX2 analytically ! ! D24 D(7,6,8,10) -157.0094 calculate D2E/DX2 analytically ! ! D25 D(7,6,8,14) 109.9645 calculate D2E/DX2 analytically ! ! D26 D(6,8,14,11) 52.0591 calculate D2E/DX2 analytically ! ! D27 D(6,8,14,15) -70.7936 calculate D2E/DX2 analytically ! ! D28 D(6,8,14,16) 174.9882 calculate D2E/DX2 analytically ! ! D29 D(9,8,14,11) 176.9149 calculate D2E/DX2 analytically ! ! D30 D(9,8,14,15) 54.0621 calculate D2E/DX2 analytically ! ! D31 D(9,8,14,16) -60.156 calculate D2E/DX2 analytically ! ! D32 D(1,11,14,8) 0.0135 calculate D2E/DX2 analytically ! ! D33 D(1,11,14,10) -26.1549 calculate D2E/DX2 analytically ! ! D34 D(1,11,14,15) 102.4311 calculate D2E/DX2 analytically ! ! D35 D(1,11,14,16) -101.9416 calculate D2E/DX2 analytically ! ! D36 D(2,11,14,8) 26.1936 calculate D2E/DX2 analytically ! ! D37 D(2,11,14,10) 0.0253 calculate D2E/DX2 analytically ! ! D38 D(2,11,14,15) 128.6113 calculate D2E/DX2 analytically ! ! D39 D(2,11,14,16) -75.7614 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,8) 102.0234 calculate D2E/DX2 analytically ! ! D41 D(12,11,14,10) 75.8551 calculate D2E/DX2 analytically ! ! D42 D(12,11,14,15) -155.559 calculate D2E/DX2 analytically ! ! D43 D(12,11,14,16) 0.0684 calculate D2E/DX2 analytically ! ! D44 D(13,11,14,8) -102.5062 calculate D2E/DX2 analytically ! ! D45 D(13,11,14,10) -128.6745 calculate D2E/DX2 analytically ! ! D46 D(13,11,14,15) -0.0885 calculate D2E/DX2 analytically ! ! D47 D(13,11,14,16) 155.5388 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 -0.309535 1.427887 0.508369 2 1 0 -0.024884 1.039587 1.481368 3 1 0 -0.136487 2.490717 0.403189 4 6 0 -1.219623 0.773883 -0.296662 5 1 0 -1.768695 1.323728 -1.060543 6 6 0 -1.297145 -0.635155 -0.299489 7 1 0 -1.903021 -1.118314 -1.065561 8 6 0 -0.464910 -1.388249 0.502833 9 1 0 -0.408323 -2.463019 0.392771 10 1 0 -0.138889 -1.037381 1.476984 11 6 0 1.491280 0.611691 -0.237911 12 1 0 2.040387 1.136998 0.533521 13 1 0 1.367791 1.173371 -1.156046 14 6 0 1.416562 -0.768062 -0.240944 15 1 0 1.231971 -1.309296 -1.160989 16 1 0 1.904416 -1.353266 0.528379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085601 0.000000 3 H 1.081950 1.811271 0.000000 4 C 1.379875 2.158562 2.147206 0.000000 5 H 2.145106 3.095630 2.483642 1.089644 0.000000 6 C 2.425727 2.755878 3.407633 1.411172 2.153784 7 H 3.391104 3.830246 4.278197 2.153752 2.445739 8 C 2.820424 2.654344 3.894119 2.425613 3.390991 9 H 3.893876 3.687861 4.961200 3.407501 4.278106 10 H 2.654220 2.080100 3.687888 2.755809 3.830163 11 C 2.113301 2.331902 2.567367 2.716386 3.436736 12 H 2.367991 2.274477 2.566772 3.383596 4.133402 13 H 2.376652 2.985531 2.535639 2.755511 3.141539 14 C 2.891897 2.883006 3.666948 3.054533 3.897844 15 H 3.557410 3.752198 4.331216 3.331218 3.993357 16 H 3.554827 3.218095 4.353983 3.868473 4.814843 6 7 8 9 10 6 C 0.000000 7 H 1.089676 0.000000 8 C 1.379669 2.144968 0.000000 9 H 2.147165 2.483765 1.081872 0.000000 10 H 2.158518 3.095681 1.085526 1.811230 0.000000 11 C 3.055115 3.898615 2.893984 3.668801 2.884052 12 H 3.869567 4.816011 3.557292 4.356159 3.219828 13 H 3.332617 3.994773 3.559855 4.333215 3.753712 14 C 2.717590 3.438357 2.116075 2.569958 2.333075 15 H 2.755553 3.142253 2.377802 2.536891 2.985313 16 H 3.383939 4.134298 2.369722 2.568794 2.274804 11 12 13 14 15 11 C 0.000000 12 H 1.082855 0.000000 13 H 1.083376 1.818886 0.000000 14 C 1.381778 2.149002 2.146847 0.000000 15 H 2.146976 3.083709 2.486384 1.083278 0.000000 16 H 2.149172 2.493979 3.083691 1.082739 1.818813 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 -0.369171 1.412217 0.509829 2 1 0 -0.056385 1.039701 1.480359 3 1 0 -0.248143 2.481903 0.401476 4 6 0 -1.255174 0.714073 -0.284935 5 1 0 -1.837641 1.235708 -1.043851 6 6 0 -1.265364 -0.697062 -0.285111 7 1 0 -1.855276 -1.209967 -1.044273 8 6 0 -0.389976 -1.408130 0.509597 9 1 0 -0.283271 -2.479173 0.400374 10 1 0 -0.071145 -1.040346 1.479880 11 6 0 1.460840 0.681547 -0.253863 12 1 0 1.992092 1.233853 0.511188 13 1 0 1.301307 1.235035 -1.171417 14 6 0 1.452049 -0.700203 -0.254311 15 1 0 1.284120 -1.251290 -1.171695 16 1 0 1.975116 -1.260069 0.510722 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992999 3.8661844 2.4556740 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.697632046304 2.668702691005 0.963436927249 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 -0.106552201070 1.964750914759 2.797472290883 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H3 Shell 3 S 6 bf 6 - 6 -0.468922124864 4.690116628812 0.758679713045 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C4 Shell 4 SP 6 bf 7 - 10 -2.371934787735 1.349402488409 -0.538449549404 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 11 - 11 -3.472639109740 2.335149033683 -1.972592256369 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C6 Shell 6 SP 6 bf 12 - 15 -2.391192295266 -1.317256553818 -0.538781735789 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 16 - 16 -3.505963552775 -2.286507026267 -1.973389462744 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C8 Shell 8 SP 6 bf 17 - 20 -0.736947119412 -2.660980912165 0.962999559727 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 21 - 21 -0.535304354945 -4.684957988279 0.756597429293 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 -0.134444208837 -1.965968630694 2.796568352472 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 23 - 26 2.760587218582 1.287937201046 -0.479730922122 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 27 - 27 3.764509038624 2.331644138555 0.966005684867 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 28 - 28 2.459113094810 2.333877327890 -2.213656450103 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C14 Shell 14 SP 6 bf 29 - 32 2.743975446506 -1.323192185687 -0.480578589047 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 33 - 33 2.426635948400 -2.364596042831 -2.214183554246 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 34 - 34 3.732428972180 -2.381184728362 0.965124109217 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 144.0480094439 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: "\\icnas3.cc.ic.ac.uk\wm1415\Transition States\Ex 1 gfprint\diels_alder_TS_PM6_gfprint.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) = 0.112860346341 A.U. after 2 cycles NFock= 1 Conv=0.18D-09 -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=3.91D+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=3.25D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.41D-04 Max=8.87D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.67D-04 Max=1.21D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.70D-05 Max=1.10D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.52D-06 Max=1.56D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=4.16D-07 Max=5.58D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 20 RMS=1.21D-07 Max=1.42D-06 NDo= 51 LinEq1: Iter= 9 NonCon= 3 RMS=2.17D-08 Max=1.24D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=2.67D-09 Max=2.46D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 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 -- -1.05767 -0.95266 -0.92622 -0.80596 -0.75186 Alpha occ. eigenvalues -- -0.65649 -0.61927 -0.58827 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46228 -0.46107 -0.44023 -0.42925 Alpha occ. eigenvalues -- -0.32757 -0.32532 Alpha virt. eigenvalues -- 0.01732 0.03066 0.09825 0.18493 0.19366 Alpha virt. eigenvalues -- 0.20969 0.21010 0.21629 0.21822 0.22491 Alpha virt. eigenvalues -- 0.22900 0.23494 0.23825 0.23972 0.24445 Alpha virt. eigenvalues -- 0.24461 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05767 -0.95266 -0.92622 -0.80596 -0.75186 1 1 C 1S 0.34956 -0.08772 0.47081 0.36848 -0.04174 2 1PX -0.04210 0.11812 -0.05628 0.05921 0.16509 3 1PY -0.09812 0.03898 0.01150 0.08451 0.02196 4 1PZ -0.05784 0.03526 -0.05761 0.12112 0.05047 5 2 H 1S 0.16165 -0.00713 0.17524 0.23626 0.03363 6 3 H 1S 0.12155 -0.01553 0.22687 0.21644 0.00721 7 4 C 1S 0.42073 -0.30321 0.28862 -0.26984 -0.18306 8 1PX 0.08875 0.01664 0.08453 0.15134 0.01491 9 1PY -0.06911 0.06998 0.20382 0.20264 -0.12146 10 1PZ 0.05899 -0.01140 0.06471 0.17735 -0.00904 11 5 H 1S 0.13871 -0.12325 0.13553 -0.18318 -0.11891 12 6 C 1S 0.42066 -0.30502 -0.28702 -0.26940 0.18352 13 1PX 0.08965 0.01504 -0.08172 0.14843 -0.01712 14 1PY 0.06787 -0.06892 0.20542 -0.20516 -0.12092 15 1PZ 0.05900 -0.01183 -0.06466 0.17737 0.00838 16 7 H 1S 0.13867 -0.12408 -0.13482 -0.18295 0.11942 17 8 C 1S 0.34920 -0.09094 -0.47034 0.36881 0.04097 18 1PX -0.04077 0.11761 0.05571 0.05783 -0.16459 19 1PY 0.09877 -0.04069 0.01077 -0.08535 0.02422 20 1PZ -0.05782 0.03573 0.05751 0.12094 -0.05098 21 9 H 1S 0.12137 -0.01703 -0.22674 0.21657 -0.00753 22 10 H 1S 0.16149 -0.00832 -0.17524 0.23631 -0.03438 23 11 C 1S 0.27723 0.50651 0.11764 -0.12763 0.40899 24 1PX -0.04639 0.04385 -0.03254 -0.05688 0.03890 25 1PY -0.06248 -0.14401 0.08598 0.08387 0.27808 26 1PZ 0.01259 -0.00509 0.01104 0.06231 -0.00317 27 12 H 1S 0.11332 0.21093 0.07864 -0.01872 0.28965 28 13 H 1S 0.11899 0.19687 0.08140 -0.05920 0.27191 29 14 C 1S 0.27696 0.50574 -0.12116 -0.12859 -0.40892 30 1PX -0.04549 0.04579 0.03311 -0.05788 -0.03491 31 1PY 0.06324 0.14397 0.08441 -0.08251 0.27871 32 1PZ 0.01259 -0.00505 -0.01084 0.06215 0.00315 33 15 H 1S 0.11888 0.19632 -0.08281 -0.05973 -0.27192 34 16 H 1S 0.11319 0.21039 -0.08011 -0.01934 -0.28971 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 -0.23978 0.06024 -0.00941 -0.00424 0.02911 2 1PX -0.15065 -0.01304 0.08385 0.24132 0.00964 3 1PY -0.11789 0.34645 0.09809 0.04650 0.04635 4 1PZ -0.25314 -0.15519 0.15877 0.30659 0.14877 5 2 H 1S -0.24398 -0.14800 0.10453 0.23668 0.10649 6 3 H 1S -0.18730 0.26326 0.05763 0.03537 0.03209 7 4 C 1S 0.28061 0.00125 0.02524 -0.01999 -0.01947 8 1PX -0.06926 -0.12800 -0.20809 -0.18846 -0.13923 9 1PY 0.16721 0.29813 -0.03634 -0.28479 0.05620 10 1PZ -0.11750 -0.23145 -0.13253 -0.16010 -0.06973 11 5 H 1S 0.25970 0.24373 0.13860 0.04708 0.10155 12 6 C 1S -0.28054 0.00148 0.02488 -0.01978 -0.02008 13 1PX 0.07167 -0.13233 -0.20730 -0.18434 -0.14152 14 1PY 0.16597 -0.29632 0.03958 0.28743 -0.05424 15 1PZ 0.11731 -0.23170 -0.13235 -0.16010 -0.07192 16 7 H 1S -0.25949 0.24398 0.13820 0.04729 0.10295 17 8 C 1S 0.23985 0.06002 -0.00910 -0.00426 0.02851 18 1PX 0.14915 -0.01796 0.08255 0.24064 0.00990 19 1PY -0.12042 -0.34599 -0.09950 -0.04965 -0.05177 20 1PZ 0.25281 -0.15557 0.15876 0.30678 0.14726 21 9 H 1S 0.18757 0.26303 0.05790 0.03511 0.03574 22 10 H 1S 0.24380 -0.14819 0.10466 0.23692 0.10430 23 11 C 1S 0.14394 0.01012 -0.00305 -0.02078 0.02213 24 1PX 0.03250 0.00612 0.20041 -0.10857 -0.11929 25 1PY 0.09339 0.09559 0.04330 0.19176 -0.56054 26 1PZ -0.05012 -0.13636 0.42618 -0.22183 -0.02986 27 12 H 1S 0.07750 -0.02141 0.28219 -0.07444 -0.25498 28 13 H 1S 0.12502 0.11906 -0.24203 0.19868 -0.17020 29 14 C 1S -0.14383 0.01060 -0.00308 -0.02077 0.02196 30 1PX -0.03116 0.00496 0.19977 -0.11120 -0.11194 31 1PY 0.09405 -0.09584 -0.04611 -0.19022 0.56207 32 1PZ 0.04935 -0.13640 0.42612 -0.22224 -0.03027 33 15 H 1S -0.12461 0.11934 -0.24206 0.19893 -0.16977 34 16 H 1S -0.07787 -0.02109 0.28210 -0.07459 -0.25546 11 12 13 14 15 O O O O O Eigenvalues -- -0.50175 -0.46228 -0.46107 -0.44023 -0.42925 1 1 C 1S -0.05061 0.00758 0.05262 0.00574 0.01047 2 1PX 0.09057 0.31225 -0.11723 -0.07217 -0.10583 3 1PY 0.48428 0.04470 0.01181 0.33052 0.05777 4 1PZ -0.11647 -0.22995 -0.29205 -0.03704 -0.23688 5 2 H 1S -0.18606 -0.09383 -0.19933 -0.15843 -0.18470 6 3 H 1S 0.34741 0.08580 0.05284 0.26974 0.06257 7 4 C 1S -0.06374 -0.02393 -0.06535 0.04698 -0.02025 8 1PX -0.14387 0.28591 0.24777 -0.04517 0.14723 9 1PY 0.00570 -0.18709 -0.02515 -0.38685 0.00444 10 1PZ -0.20133 -0.27427 0.20960 0.19854 0.13773 11 5 H 1S 0.12756 -0.05730 -0.27189 -0.22256 -0.16193 12 6 C 1S 0.06356 -0.02226 0.06581 0.04697 0.02034 13 1PX 0.14179 0.28331 -0.25449 -0.03951 -0.14720 14 1PY 0.00246 0.18243 -0.02561 0.38742 0.00632 15 1PZ 0.20137 -0.27809 -0.20367 0.19826 -0.13739 16 7 H 1S -0.12642 -0.05160 0.27323 -0.22239 0.16194 17 8 C 1S 0.05090 0.00640 -0.05272 0.00576 -0.01049 18 1PX -0.08445 0.31340 0.11053 -0.07618 0.10623 19 1PY 0.48505 -0.04789 0.01117 -0.32928 0.05617 20 1PZ 0.11865 -0.22274 0.29716 -0.03754 0.23680 21 9 H 1S -0.34723 0.08402 -0.05477 0.26963 -0.06260 22 10 H 1S 0.18726 -0.08868 0.20151 -0.15853 0.18447 23 11 C 1S -0.02221 -0.01006 0.00122 0.00351 0.00036 24 1PX -0.00059 -0.30506 -0.11580 0.16781 0.15864 25 1PY -0.00658 -0.03243 0.00298 -0.10968 -0.00020 26 1PZ -0.04575 0.18669 -0.27187 -0.04939 0.37579 27 12 H 1S -0.03630 -0.02742 -0.20518 -0.00883 0.28244 28 13 H 1S 0.02358 -0.08979 0.20074 -0.03121 -0.27944 29 14 C 1S 0.02251 -0.01010 -0.00099 0.00369 -0.00034 30 1PX -0.00001 -0.30150 0.12242 0.16902 -0.15827 31 1PY -0.00048 0.03625 0.00069 0.10751 0.00214 32 1PZ 0.04521 0.19224 0.26798 -0.04906 -0.37568 33 15 H 1S -0.02538 -0.09365 -0.19898 -0.03144 0.27931 34 16 H 1S 0.03367 -0.02271 0.20578 -0.00881 -0.28227 16 17 18 19 20 O O V V V Eigenvalues -- -0.32757 -0.32532 0.01732 0.03066 0.09825 1 1 C 1S -0.05418 0.04871 0.08120 0.01908 0.04946 2 1PX -0.46255 0.06931 0.47863 -0.02513 0.34787 3 1PY 0.15981 -0.05039 -0.14779 -0.00780 -0.10077 4 1PZ 0.26678 0.02287 -0.28376 0.01845 -0.18031 5 2 H 1S 0.00070 0.09736 -0.01278 0.07271 -0.01728 6 3 H 1S 0.04051 -0.01162 -0.00717 0.00191 0.02129 7 4 C 1S -0.00098 -0.00636 0.00436 -0.01676 0.05374 8 1PX -0.18023 0.35606 -0.23180 0.34114 -0.30368 9 1PY 0.03500 -0.02695 0.04913 -0.01123 0.00509 10 1PZ 0.23126 -0.31476 0.21183 -0.29037 0.29874 11 5 H 1S -0.05297 0.01058 0.03341 0.01135 -0.00096 12 6 C 1S -0.00002 -0.00636 0.00415 0.01681 -0.05365 13 1PX 0.23187 0.32545 -0.22601 -0.34600 0.30361 14 1PY 0.03502 0.01685 -0.04563 -0.00731 0.00068 15 1PZ -0.27564 -0.27687 0.20633 0.29465 -0.29835 16 7 H 1S 0.05416 0.00269 0.03366 -0.01061 0.00109 17 8 C 1S 0.06048 0.04002 0.08127 -0.01734 -0.04898 18 1PX 0.47077 0.00085 0.48077 0.03547 -0.34796 19 1PY 0.15945 0.02638 0.14160 -0.00508 -0.09569 20 1PZ -0.26084 0.06188 -0.28371 -0.02471 0.17968 21 9 H 1S -0.04189 -0.00576 -0.00697 -0.00181 -0.02133 22 10 H 1S 0.01391 0.09619 -0.01121 -0.07277 0.01731 23 11 C 1S 0.01996 -0.07693 -0.04464 -0.07073 -0.05867 24 1PX 0.25249 0.45908 0.20811 0.48886 0.34861 25 1PY 0.01362 -0.10431 -0.04271 -0.07390 -0.05865 26 1PZ -0.12215 -0.17712 -0.08850 -0.19782 -0.14660 27 12 H 1S 0.05140 -0.01391 -0.04911 0.04258 -0.00095 28 13 H 1S 0.07377 -0.02898 -0.04315 0.03088 0.00187 29 14 C 1S -0.03108 -0.07280 -0.04602 0.06935 0.05819 30 1PX -0.18206 0.49307 0.22003 -0.48550 -0.34843 31 1PY 0.03128 0.09475 0.04144 -0.06655 -0.05388 32 1PZ 0.09497 -0.19338 -0.09311 0.19604 0.14626 33 15 H 1S -0.07708 -0.01789 -0.04233 -0.03160 -0.00197 34 16 H 1S -0.05271 -0.00625 -0.04801 -0.04343 0.00073 21 22 23 24 25 V V V V V Eigenvalues -- 0.18493 0.19366 0.20969 0.21010 0.21629 1 1 C 1S -0.03972 -0.14411 0.02943 -0.01854 0.14632 2 1PX 0.13192 0.22097 -0.00104 0.00952 -0.11292 3 1PY 0.22523 0.08729 0.00199 0.04016 -0.40359 4 1PZ 0.02744 0.31224 0.00573 -0.01838 0.07899 5 2 H 1S 0.07502 -0.20625 -0.01981 0.03874 -0.28589 6 3 H 1S -0.24700 0.04605 -0.02679 -0.02863 0.29773 7 4 C 1S -0.14332 0.07270 0.00619 0.02429 -0.24344 8 1PX 0.06170 0.29734 0.00642 0.00135 -0.07431 9 1PY 0.56897 0.05935 -0.03708 0.01695 -0.14973 10 1PZ 0.04781 0.29515 -0.00635 0.00457 -0.07037 11 5 H 1S -0.11039 0.31074 0.01458 -0.02075 0.16618 12 6 C 1S 0.14372 0.07159 -0.00625 0.02414 -0.24053 13 1PX -0.05257 0.29600 -0.00684 0.00108 -0.07042 14 1PY 0.56954 -0.06517 -0.03687 -0.01768 0.15165 15 1PZ -0.04691 0.29513 0.00632 0.00468 -0.06917 16 7 H 1S 0.11102 0.31068 -0.01445 -0.02095 0.16587 17 8 C 1S 0.03935 -0.14381 -0.02900 -0.01906 0.14484 18 1PX -0.12811 0.21959 0.00105 0.00895 -0.10581 19 1PY 0.22641 -0.09105 0.00187 -0.04012 0.40422 20 1PZ -0.02649 0.31159 -0.00539 -0.01836 0.08085 21 9 H 1S 0.24676 0.04511 0.02638 -0.02800 0.29829 22 10 H 1S -0.07541 -0.20569 0.01937 0.03888 -0.28648 23 11 C 1S -0.01083 0.00312 -0.20462 -0.02694 0.01614 24 1PX 0.00039 -0.01146 0.07384 -0.17176 -0.00028 25 1PY 0.02356 0.00191 0.62741 -0.01435 0.01678 26 1PZ -0.00046 -0.00452 -0.02213 -0.40001 -0.04800 27 12 H 1S -0.00913 0.00536 -0.16957 0.41133 0.02797 28 13 H 1S -0.00329 -0.00745 -0.16356 -0.36747 -0.06381 29 14 C 1S 0.01091 0.00309 0.20566 -0.02301 0.01638 30 1PX -0.00009 -0.01138 -0.06236 -0.17236 -0.00083 31 1PY 0.02354 -0.00182 0.62749 0.02832 -0.01570 32 1PZ 0.00053 -0.00457 0.02976 -0.39859 -0.04779 33 15 H 1S 0.00328 -0.00754 0.16973 -0.36381 -0.06335 34 16 H 1S 0.00900 0.00538 0.16142 0.41351 0.02826 26 27 28 29 30 V V V V V Eigenvalues -- 0.21822 0.22491 0.22900 0.23494 0.23825 1 1 C 1S 0.21301 -0.16743 0.39977 0.00771 0.18639 2 1PX -0.23190 -0.01890 0.04692 -0.01078 0.05270 3 1PY -0.03559 0.11560 0.14345 0.01562 0.36943 4 1PZ -0.34135 -0.15187 0.14475 0.01098 -0.00890 5 2 H 1S 0.20199 0.31498 -0.32072 0.00369 -0.02355 6 3 H 1S -0.14958 -0.00071 -0.38545 0.00015 -0.43418 7 4 C 1S -0.35175 0.33962 -0.00482 0.07409 0.14970 8 1PX -0.24831 -0.13197 -0.05879 -0.04238 0.07699 9 1PY -0.02907 -0.05460 -0.03337 0.00496 -0.28614 10 1PZ -0.17326 -0.15545 -0.08093 -0.07028 0.10231 11 5 H 1S 0.04849 -0.39912 -0.05293 -0.11431 0.11244 12 6 C 1S 0.35299 -0.34052 -0.00746 -0.07394 -0.15282 13 1PX 0.24890 0.13140 -0.05783 0.04270 -0.08031 14 1PY -0.03340 -0.05600 0.03282 0.00415 -0.28264 15 1PZ 0.17445 0.15592 -0.08008 0.07049 -0.10106 16 7 H 1S -0.04835 0.40030 -0.05086 0.11436 -0.10832 17 8 C 1S -0.21387 0.16607 0.39941 -0.00911 -0.18691 18 1PX 0.23219 0.02006 0.04507 0.01065 -0.04918 19 1PY -0.04201 0.11621 -0.14221 0.01573 0.37004 20 1PZ 0.34126 0.15076 0.14468 -0.01137 0.00665 21 9 H 1S 0.14733 0.00242 -0.38371 0.00105 0.43440 22 10 H 1S -0.20057 -0.31354 -0.32129 -0.00250 0.02591 23 11 C 1S 0.00715 -0.08937 0.09967 0.47142 0.02601 24 1PX 0.01922 -0.03843 0.02308 0.13184 -0.00534 25 1PY -0.00781 0.02395 0.06732 -0.03153 -0.04053 26 1PZ -0.00255 -0.01442 -0.01971 0.06198 -0.02907 27 12 H 1S -0.00330 0.07190 -0.07828 -0.40809 0.02386 28 13 H 1S -0.00422 0.03633 -0.10372 -0.25392 -0.01818 29 14 C 1S -0.00722 0.08895 0.09883 -0.47018 -0.02691 30 1PX -0.01922 0.03861 0.02185 -0.13179 0.00474 31 1PY -0.00749 0.02371 -0.06858 -0.03067 -0.03993 32 1PZ 0.00292 0.01472 -0.01951 -0.06260 0.02926 33 15 H 1S 0.00462 -0.03574 -0.10351 0.25228 0.01916 34 16 H 1S 0.00304 -0.07169 -0.07815 0.40717 -0.02314 31 32 33 34 V V V V Eigenvalues -- 0.23972 0.24445 0.24461 0.24928 1 1 C 1S 0.09158 0.00261 0.10237 0.31105 2 1PX -0.12568 0.00646 0.04598 0.02269 3 1PY 0.14242 0.02385 -0.01269 -0.08978 4 1PZ -0.22816 -0.00834 0.05760 0.17333 5 2 H 1S 0.17159 0.01121 -0.12964 -0.38372 6 3 H 1S -0.19709 -0.02658 -0.06094 -0.10385 7 4 C 1S -0.29895 0.01325 0.01739 0.06285 8 1PX 0.06625 0.00867 -0.03931 -0.19749 9 1PY -0.24254 -0.02321 0.01628 0.05365 10 1PZ 0.12797 0.01284 -0.02983 -0.26112 11 5 H 1S 0.39622 0.00899 -0.05258 -0.28375 12 6 C 1S -0.29744 -0.01208 0.01780 -0.06265 13 1PX 0.06996 -0.01181 -0.03773 0.19851 14 1PY 0.24432 -0.02406 -0.01369 0.05057 15 1PZ 0.12850 -0.01496 -0.02749 0.26140 16 7 H 1S 0.39661 -0.01263 -0.05013 0.28379 17 8 C 1S 0.09325 0.00481 0.10104 -0.31225 18 1PX -0.12757 -0.00284 0.04642 -0.02438 19 1PY -0.14408 0.02478 0.00989 -0.08955 20 1PZ -0.22913 0.01236 0.05623 -0.17379 21 9 H 1S -0.20127 0.02214 -0.06235 0.10450 22 10 H 1S 0.17232 -0.02050 -0.12707 0.38501 23 11 C 1S -0.04501 -0.12032 -0.35436 -0.06420 24 1PX -0.00395 0.16173 -0.05970 0.01031 25 1PY -0.03306 -0.00574 -0.27219 -0.01581 26 1PZ 0.00761 0.45227 0.03139 -0.00130 27 12 H 1S 0.04061 -0.25870 0.33999 0.05548 28 13 H 1S 0.04561 0.43907 0.35818 0.05602 29 14 C 1S -0.04523 0.09452 -0.36355 0.06540 30 1PX -0.00359 -0.16587 -0.04457 -0.01037 31 1PY 0.03342 0.01625 0.27321 -0.01661 32 1PZ 0.00730 -0.44956 0.06352 0.00113 33 15 H 1S 0.04572 -0.41294 0.38985 -0.05728 34 16 H 1S 0.04114 0.28326 0.32229 -0.05662 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12398 2 1PX 0.03138 0.98499 3 1PY 0.03026 -0.00218 1.08817 4 1PZ 0.03545 0.02411 -0.04810 1.07109 5 2 H 1S 0.55213 0.24448 -0.30845 0.70769 0.85080 6 3 H 1S 0.55285 0.07835 0.80627 -0.10528 -0.00636 7 4 C 1S 0.29848 -0.33595 -0.25360 -0.27032 0.00167 8 1PX 0.36597 0.19129 -0.34582 -0.51792 -0.02998 9 1PY 0.23609 -0.30845 -0.06173 -0.17696 -0.00585 10 1PZ 0.25159 -0.62861 -0.12320 0.07694 0.00070 11 5 H 1S -0.01270 0.01425 0.00691 0.02011 0.07757 12 6 C 1S -0.00277 0.00250 0.01310 -0.00889 -0.01652 13 1PX 0.00703 0.00227 -0.01865 0.01474 0.03869 14 1PY -0.00753 0.02576 0.01547 0.00058 -0.01736 15 1PZ -0.01580 0.02077 0.00099 -0.01484 -0.03439 16 7 H 1S 0.03980 -0.05932 -0.02624 -0.02000 0.00759 17 8 C 1S -0.03375 -0.04104 0.02970 0.01842 0.00453 18 1PX -0.04169 -0.22922 0.07402 0.12828 0.00100 19 1PY -0.02921 -0.07047 0.02695 0.04372 0.01641 20 1PZ 0.01856 0.12763 -0.04546 -0.11515 0.00241 21 9 H 1S 0.01342 0.01311 -0.01003 -0.00216 0.00059 22 10 H 1S 0.00452 0.00070 -0.01640 0.00244 0.04886 23 11 C 1S 0.01384 0.10896 -0.04912 -0.06689 0.00531 24 1PX -0.13471 -0.39821 0.15171 0.22178 -0.02225 25 1PY 0.02038 0.08835 -0.01888 -0.05142 -0.00122 26 1PZ 0.04813 0.17339 -0.05915 -0.09424 0.01234 27 12 H 1S -0.00043 0.02496 -0.00057 -0.01255 0.00607 28 13 H 1S 0.00667 0.01387 -0.00282 -0.01079 0.00108 29 14 C 1S -0.00427 0.00869 0.00404 -0.01254 -0.00850 30 1PX 0.03251 0.00837 -0.00731 0.01834 0.05401 31 1PY 0.00071 -0.02248 0.01040 0.01443 0.00698 32 1PZ -0.01400 -0.00298 0.00282 -0.00982 -0.01928 33 15 H 1S 0.00881 0.03323 -0.01362 -0.01837 0.00252 34 16 H 1S 0.00896 0.03423 -0.01439 -0.02078 0.00585 6 7 8 9 10 6 3 H 1S 0.86536 7 4 C 1S -0.01343 1.10060 8 1PX -0.01609 -0.05260 1.00924 9 1PY -0.00240 0.02939 -0.02707 0.99350 10 1PZ -0.00263 -0.03457 0.00497 -0.02306 1.05080 11 5 H 1S -0.01991 0.56724 -0.42280 0.38322 -0.56399 12 6 C 1S 0.04891 0.28488 -0.02008 -0.48742 0.03080 13 1PX -0.00255 -0.01310 0.36963 0.00629 -0.24231 14 1PY 0.06706 0.48766 -0.02091 -0.64801 0.01815 15 1PZ 0.00968 0.03099 -0.24245 -0.01491 0.31145 16 7 H 1S -0.01274 -0.01955 0.00779 0.01991 -0.01000 17 8 C 1S 0.01343 -0.00277 0.00715 0.00744 -0.01581 18 1PX 0.01332 0.00233 0.00216 -0.02556 0.02079 19 1PY 0.00988 -0.01313 0.01887 0.01557 -0.00128 20 1PZ -0.00219 -0.00891 0.01479 -0.00080 -0.01493 21 9 H 1S 0.00219 0.04893 -0.00361 -0.06704 0.00974 22 10 H 1S 0.00061 -0.01654 0.03892 0.01682 -0.03439 23 11 C 1S -0.00499 -0.00180 -0.02102 0.00445 0.02372 24 1PX 0.00253 0.00222 -0.00787 -0.00036 0.01340 25 1PY 0.00105 -0.00069 -0.02380 0.00616 0.02090 26 1PZ -0.00024 0.00572 -0.00268 0.00787 0.00327 27 12 H 1S 0.00681 0.00805 -0.03162 0.00821 0.03363 28 13 H 1S 0.00617 0.00071 -0.02829 0.00450 0.02086 29 14 C 1S 0.00906 -0.00624 -0.03923 0.00606 0.02944 30 1PX 0.00561 0.01330 0.21661 -0.02486 -0.17311 31 1PY 0.01368 0.00003 0.02784 -0.00583 -0.02349 32 1PZ -0.00217 -0.00548 -0.08634 0.01173 0.06754 33 15 H 1S -0.00233 0.00161 0.00247 0.00097 -0.00102 34 16 H 1S -0.00197 0.00203 0.00861 -0.00218 -0.00717 11 12 13 14 15 11 5 H 1S 0.86248 12 6 C 1S -0.01954 1.10056 13 1PX 0.00753 -0.05298 1.00987 14 1PY -0.02000 -0.02859 0.02678 0.99265 15 1PZ -0.01002 -0.03465 0.00549 0.02302 1.05057 16 7 H 1S -0.01509 0.56720 -0.42826 -0.37688 -0.56418 17 8 C 1S 0.03983 0.29861 0.36223 -0.24155 0.25192 18 1PX -0.05889 -0.33216 0.20129 0.30476 -0.62679 19 1PY 0.02709 0.25852 0.34240 -0.07115 0.13205 20 1PZ -0.02000 -0.27034 -0.51547 0.18444 0.07712 21 9 H 1S -0.01275 -0.01343 -0.01597 0.00264 -0.00271 22 10 H 1S 0.00759 0.00167 -0.02985 0.00629 0.00065 23 11 C 1S 0.00421 -0.00624 -0.03937 -0.00552 0.02949 24 1PX -0.02527 0.01329 0.21570 0.02158 -0.17202 25 1PY 0.00158 -0.00021 -0.03072 -0.00570 0.02570 26 1PZ 0.00859 -0.00548 -0.08613 -0.01046 0.06722 27 12 H 1S 0.00015 0.00204 0.00866 0.00205 -0.00719 28 13 H 1S 0.00670 0.00161 0.00247 -0.00100 -0.00104 29 14 C 1S 0.00346 -0.00181 -0.02102 -0.00413 0.02365 30 1PX -0.00330 0.00220 -0.00750 0.00061 0.01303 31 1PY -0.00004 0.00067 0.02395 0.00581 -0.02103 32 1PZ 0.00160 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0.00015 -0.00043 0.02491 0.00023 -0.01254 21 22 23 24 25 21 9 H 1S 0.86531 22 10 H 1S -0.00634 0.85077 23 11 C 1S 0.00901 -0.00850 1.11899 24 1PX 0.00528 0.05367 0.01149 1.02292 25 1PY -0.01365 -0.00768 0.05830 0.00970 1.02263 26 1PZ -0.00212 -0.01919 -0.00606 0.03898 -0.00846 27 12 H 1S -0.00197 0.00585 0.55468 0.38654 0.39585 28 13 H 1S -0.00233 0.00254 0.55442 -0.14137 0.39760 29 14 C 1S -0.00497 0.00532 0.30556 -0.07687 -0.49391 30 1PX 0.00256 -0.02229 -0.07095 0.66179 -0.06021 31 1PY -0.00108 0.00148 0.49474 0.04329 -0.64636 32 1PZ -0.00025 0.01240 0.03048 -0.22457 0.02131 33 15 H 1S 0.00621 0.00102 -0.00745 0.01683 0.01195 34 16 H 1S 0.00683 0.00617 -0.00972 0.01900 0.01492 26 27 28 29 30 26 1PZ 1.11569 27 12 H 1S 0.59529 0.86254 28 13 H 1S -0.69512 -0.01061 0.85614 29 14 C 1S 0.02999 -0.00970 -0.00744 1.11904 30 1PX -0.22478 0.01898 0.01682 0.01079 1.02279 31 1PY -0.01884 -0.01510 -0.01212 -0.05845 -0.00963 32 1PZ 0.19345 -0.01898 0.00262 -0.00611 0.03903 33 15 H 1S 0.00269 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1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PY 1.02288 32 1PZ 0.00000 1.11575 33 15 H 1S 0.00000 0.00000 0.85613 34 16 H 1S 0.00000 0.00000 0.00000 0.86255 Gross orbital populations: 1 1 1 C 1S 1.12398 2 1PX 0.98499 3 1PY 1.08817 4 1PZ 1.07109 5 2 H 1S 0.85080 6 3 H 1S 0.86536 7 4 C 1S 1.10060 8 1PX 1.00924 9 1PY 0.99350 10 1PZ 1.05080 11 5 H 1S 0.86248 12 6 C 1S 1.10056 13 1PX 1.00987 14 1PY 0.99265 15 1PZ 1.05057 16 7 H 1S 0.86251 17 8 C 1S 1.12398 18 1PX 0.98541 19 1PY 1.08810 20 1PZ 1.07123 21 9 H 1S 0.86531 22 10 H 1S 0.85077 23 11 C 1S 1.11899 24 1PX 1.02292 25 1PY 1.02263 26 1PZ 1.11569 27 12 H 1S 0.86254 28 13 H 1S 0.85614 29 14 C 1S 1.11904 30 1PX 1.02279 31 1PY 1.02288 32 1PZ 1.11575 33 15 H 1S 0.85613 34 16 H 1S 0.86255 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268227 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.850804 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.865356 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.154132 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862480 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153651 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862509 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.268720 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865309 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850773 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280229 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862542 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.856137 0.000000 0.000000 0.000000 14 C 0.000000 4.280459 0.000000 0.000000 15 H 0.000000 0.000000 0.856126 0.000000 16 H 0.000000 0.000000 0.000000 0.862546 Mulliken charges: 1 1 C -0.268227 2 H 0.149196 3 H 0.134644 4 C -0.154132 5 H 0.137520 6 C -0.153651 7 H 0.137491 8 C -0.268720 9 H 0.134691 10 H 0.149227 11 C -0.280229 12 H 0.137458 13 H 0.143863 14 C -0.280459 15 H 0.143874 16 H 0.137454 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015613 4 C -0.016612 6 C -0.016160 8 C 0.015199 11 C 0.001092 14 C 0.000869 APT charges: 1 1 C -0.219241 2 H 0.122170 3 H 0.154983 4 C -0.195112 5 H 0.154375 6 C -0.193608 7 H 0.154191 8 C -0.220322 9 H 0.154910 10 H 0.122290 11 C -0.303757 12 H 0.150714 13 H 0.135738 14 C -0.303828 15 H 0.135728 16 H 0.150694 Sum of APT charges = -0.00008 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.057913 4 C -0.040737 6 C -0.039418 8 C 0.056878 11 C -0.017305 14 C -0.017406 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5316 Y= -0.0018 Z= 0.1479 Tot= 0.5518 N-N= 1.440480094439D+02 E-N=-2.461458982108D+02 KE=-2.102704976965D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057670 -1.075218 2 O -0.952659 -0.971418 3 O -0.926217 -0.941262 4 O -0.805959 -0.818321 5 O -0.751856 -0.777570 6 O -0.656492 -0.680202 7 O -0.619269 -0.613095 8 O -0.588274 -0.586497 9 O -0.530480 -0.499584 10 O -0.512339 -0.489802 11 O -0.501751 -0.505146 12 O -0.462277 -0.453814 13 O -0.461067 -0.480605 14 O -0.440228 -0.447712 15 O -0.429255 -0.457700 16 O -0.327566 -0.360835 17 O -0.325319 -0.354743 18 V 0.017318 -0.260067 19 V 0.030665 -0.254558 20 V 0.098254 -0.218325 21 V 0.184935 -0.168046 22 V 0.193656 -0.188135 23 V 0.209689 -0.151717 24 V 0.210099 -0.237051 25 V 0.216287 -0.211601 26 V 0.218220 -0.178901 27 V 0.224911 -0.243691 28 V 0.229003 -0.244545 29 V 0.234944 -0.245872 30 V 0.238247 -0.189032 31 V 0.239723 -0.207090 32 V 0.244455 -0.201774 33 V 0.244611 -0.228576 34 V 0.249275 -0.209640 Total kinetic energy from orbitals=-2.102704976965D+01 Exact polarizability: 62.759 0.032 67.152 6.717 -0.056 33.558 Approx polarizability: 52.477 0.038 60.147 7.646 -0.060 24.971 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 --- -948.4348 -3.6253 -1.9526 -0.0996 -0.0048 1.3174 Low frequencies --- 6.2400 145.1468 200.6674 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5154792 4.8980214 3.6317457 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 -- -948.4348 145.1466 200.6674 Red. masses -- 6.8322 2.0452 4.7266 Frc consts -- 3.6210 0.0254 0.1121 IR Inten -- 15.7453 0.5773 2.1959 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 1 -0.25 0.08 0.17 0.10 -0.12 0.02 0.03 -0.11 -0.01 3 1 0.10 -0.06 -0.07 0.06 -0.04 0.14 0.25 -0.14 -0.10 4 6 -0.03 -0.11 -0.04 0.01 0.02 0.05 0.12 -0.08 -0.06 5 1 -0.10 0.05 0.13 0.00 0.08 0.10 0.22 -0.05 -0.12 6 6 -0.03 0.11 -0.04 -0.01 0.02 -0.05 -0.12 -0.08 0.06 7 1 -0.10 -0.05 0.13 0.00 0.08 -0.10 -0.22 -0.04 0.12 8 6 0.33 0.09 -0.09 -0.07 -0.05 -0.05 -0.25 -0.14 0.11 9 1 0.10 0.06 -0.07 -0.06 -0.04 -0.14 -0.26 -0.14 0.11 10 1 -0.25 -0.07 0.17 -0.10 -0.12 -0.02 -0.03 -0.10 0.01 11 6 -0.31 0.14 0.12 -0.07 0.04 -0.16 -0.01 0.21 0.09 12 1 0.19 -0.05 -0.08 -0.02 0.28 -0.37 0.10 0.09 0.12 13 1 0.19 -0.05 -0.08 -0.20 -0.21 -0.30 0.18 0.30 0.09 14 6 -0.31 -0.14 0.12 0.07 0.04 0.16 0.02 0.21 -0.09 15 1 0.19 0.05 -0.08 0.20 -0.21 0.29 -0.17 0.30 -0.09 16 1 0.19 0.05 -0.08 0.03 0.28 0.37 -0.09 0.09 -0.12 4 5 6 A A A Frequencies -- 272.3439 355.0930 406.9252 Red. masses -- 2.6567 2.7481 2.0295 Frc consts -- 0.1161 0.2042 0.1980 IR Inten -- 0.4123 0.6348 1.2542 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.07 0.16 -0.01 0.22 -0.01 0.05 -0.01 -0.06 2 1 -0.13 -0.22 0.14 -0.01 0.47 0.07 0.28 0.02 -0.13 3 1 -0.03 -0.06 0.35 -0.09 0.21 -0.26 -0.05 0.00 -0.09 4 6 0.14 0.00 -0.09 0.13 0.00 0.04 -0.11 -0.03 0.12 5 1 0.33 0.03 -0.21 0.19 -0.11 -0.10 -0.39 0.01 0.36 6 6 0.14 0.00 -0.09 0.13 0.00 0.04 0.11 -0.03 -0.12 7 1 0.33 -0.04 -0.21 0.19 0.10 -0.10 0.39 0.01 -0.36 8 6 -0.03 0.07 0.16 -0.02 -0.22 -0.01 -0.05 -0.01 0.06 9 1 -0.03 0.06 0.35 -0.09 -0.21 -0.26 0.06 0.00 0.09 10 1 -0.12 0.22 0.14 -0.02 -0.47 0.07 -0.29 0.02 0.13 11 6 -0.10 0.00 -0.07 -0.11 0.00 0.00 0.11 0.03 -0.02 12 1 -0.03 0.01 -0.13 -0.09 -0.01 -0.01 0.17 -0.03 -0.01 13 1 -0.20 0.00 -0.06 -0.09 -0.01 -0.01 0.18 0.06 -0.01 14 6 -0.10 0.00 -0.07 -0.11 0.00 0.00 -0.11 0.03 0.02 15 1 -0.20 0.00 -0.06 -0.09 0.01 -0.01 -0.18 0.06 0.01 16 1 -0.03 -0.01 -0.13 -0.09 0.01 -0.01 -0.17 -0.03 0.01 7 8 9 A A A Frequencies -- 467.5845 592.4370 662.0607 Red. masses -- 3.6326 2.3565 1.0869 Frc consts -- 0.4679 0.4873 0.2807 IR Inten -- 3.5619 3.2313 5.9865 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 1 0.01 0.13 0.00 0.10 0.48 0.17 -0.02 -0.02 0.02 3 1 0.09 0.02 -0.17 -0.14 0.08 -0.30 0.02 -0.01 0.02 4 6 -0.08 0.04 0.07 0.12 -0.13 0.13 0.00 0.00 0.02 5 1 -0.25 0.07 0.22 0.22 -0.05 0.08 0.03 0.00 -0.01 6 6 0.08 0.04 -0.07 -0.13 -0.12 -0.13 0.00 0.00 0.02 7 1 0.25 0.07 -0.22 -0.22 -0.04 -0.08 0.03 0.00 -0.01 8 6 -0.09 0.02 0.08 -0.03 0.09 -0.07 0.01 0.01 0.01 9 1 -0.09 0.02 0.17 0.14 0.08 0.30 0.02 0.01 0.02 10 1 -0.01 0.13 0.00 -0.09 0.48 -0.17 -0.02 0.02 0.02 11 6 -0.27 -0.06 0.11 -0.01 0.00 0.00 -0.02 0.00 -0.05 12 1 -0.29 -0.06 0.14 0.00 0.00 -0.01 -0.41 -0.07 0.29 13 1 -0.29 -0.05 0.11 -0.04 -0.01 0.00 0.47 0.07 -0.08 14 6 0.27 -0.07 -0.11 0.01 0.00 0.00 -0.02 0.00 -0.05 15 1 0.29 -0.05 -0.11 0.04 -0.01 0.00 0.47 -0.08 -0.08 16 1 0.30 -0.06 -0.14 0.00 0.00 0.01 -0.41 0.08 0.29 10 11 12 A A A Frequencies -- 712.9773 796.8486 863.1873 Red. masses -- 1.1619 1.2235 1.0314 Frc consts -- 0.3480 0.4577 0.4528 IR Inten -- 23.7957 0.0058 9.0523 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 -0.02 -0.02 -0.03 0.03 0.00 0.00 0.00 2 1 0.29 -0.16 -0.18 -0.36 0.14 0.20 0.02 0.01 -0.01 3 1 -0.31 0.10 0.30 0.41 -0.11 -0.33 0.00 0.00 0.00 4 6 0.05 0.01 -0.03 -0.07 0.02 0.03 -0.01 0.00 0.00 5 1 -0.28 0.03 0.24 0.05 0.01 -0.07 0.03 0.00 -0.03 6 6 0.05 -0.01 -0.03 0.07 0.02 -0.03 -0.01 0.00 0.00 7 1 -0.28 -0.02 0.24 -0.05 0.01 0.06 0.03 0.00 -0.03 8 6 0.00 -0.04 -0.02 0.02 -0.03 -0.03 0.00 0.00 0.00 9 1 -0.32 -0.10 0.31 -0.40 -0.11 0.33 0.00 0.00 -0.01 10 1 0.29 0.16 -0.18 0.36 0.14 -0.20 0.02 -0.01 -0.01 11 6 -0.03 0.00 0.02 0.02 0.01 -0.01 -0.01 0.00 -0.03 12 1 -0.04 -0.01 0.04 0.06 0.02 -0.04 0.21 -0.42 0.16 13 1 0.01 0.02 0.02 0.03 -0.02 -0.03 -0.04 0.42 0.26 14 6 -0.03 0.00 0.02 -0.02 0.01 0.01 -0.01 0.00 -0.03 15 1 0.01 -0.02 0.02 -0.03 -0.02 0.03 -0.05 -0.42 0.26 16 1 -0.04 0.01 0.04 -0.06 0.02 0.04 0.22 0.42 0.16 13 14 15 A A A Frequencies -- 898.0573 924.2251 927.1286 Red. masses -- 1.2698 1.1337 1.0662 Frc consts -- 0.6034 0.5706 0.5400 IR Inten -- 8.8616 26.7896 0.8815 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 -0.06 -0.01 0.04 0.01 0.00 0.00 0.00 2 1 0.27 -0.26 -0.21 -0.27 -0.11 0.05 0.05 0.01 -0.02 3 1 0.32 -0.03 0.06 0.45 -0.03 -0.03 -0.01 0.00 -0.02 4 6 -0.01 0.04 0.04 0.04 0.02 -0.04 -0.01 0.00 -0.01 5 1 0.20 -0.06 -0.19 -0.33 0.03 0.27 0.01 -0.02 -0.03 6 6 -0.01 -0.04 0.04 0.04 -0.02 -0.04 0.01 0.00 0.01 7 1 0.20 0.06 -0.19 -0.34 -0.02 0.27 0.00 -0.02 0.03 8 6 0.03 -0.01 -0.05 -0.01 -0.04 0.01 0.00 0.00 0.00 9 1 0.32 0.02 0.06 0.45 0.02 -0.02 0.01 0.00 0.02 10 1 0.27 0.26 -0.21 -0.27 0.11 0.05 -0.04 0.01 0.02 11 6 -0.05 -0.03 0.03 0.00 -0.01 -0.01 0.01 0.00 0.05 12 1 -0.21 0.03 0.10 -0.07 -0.02 0.04 0.45 -0.03 -0.25 13 1 -0.23 -0.01 0.07 -0.10 0.02 0.03 -0.46 0.03 0.13 14 6 -0.05 0.04 0.03 0.00 0.01 -0.01 -0.01 0.00 -0.05 15 1 -0.24 0.02 0.07 -0.09 -0.02 0.03 0.46 0.02 -0.13 16 1 -0.21 -0.03 0.10 -0.07 0.02 0.05 -0.44 -0.02 0.25 16 17 18 A A A Frequencies -- 954.6981 973.5439 1035.6329 Red. masses -- 1.3240 1.4214 1.1319 Frc consts -- 0.7110 0.7937 0.7153 IR Inten -- 5.4530 2.0749 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 1 -0.31 -0.22 -0.01 0.20 0.00 -0.07 0.39 -0.02 -0.12 3 1 0.04 0.11 0.42 -0.17 0.01 0.05 0.19 -0.08 -0.27 4 6 -0.04 0.02 0.03 -0.10 0.02 0.08 0.01 0.02 -0.02 5 1 0.10 -0.11 -0.17 0.48 -0.04 -0.42 0.03 0.07 0.00 6 6 -0.04 -0.02 0.03 0.10 0.02 -0.08 -0.01 0.02 0.02 7 1 0.10 0.11 -0.17 -0.48 -0.03 0.42 -0.03 0.07 0.00 8 6 0.01 -0.10 -0.03 -0.02 -0.02 0.02 0.03 -0.03 -0.02 9 1 0.04 -0.11 0.42 0.17 0.01 -0.05 -0.19 -0.07 0.27 10 1 -0.31 0.23 -0.01 -0.20 0.00 0.07 -0.39 -0.01 0.12 11 6 0.02 0.03 -0.01 -0.01 0.00 0.00 0.04 0.00 -0.02 12 1 0.21 -0.02 -0.10 0.00 -0.02 0.01 -0.28 0.05 0.16 13 1 0.20 -0.02 -0.07 0.04 0.01 0.00 -0.29 0.10 0.10 14 6 0.02 -0.03 -0.01 0.01 0.00 0.00 -0.04 0.00 0.02 15 1 0.21 0.02 -0.07 -0.04 0.01 0.00 0.29 0.10 -0.10 16 1 0.21 0.02 -0.10 0.00 -0.02 -0.01 0.28 0.05 -0.16 19 20 21 A A A Frequencies -- 1047.8395 1092.0987 1092.9330 Red. masses -- 1.4822 1.2440 1.2964 Frc consts -- 0.9589 0.8741 0.9124 IR Inten -- 10.1554 81.3527 32.2067 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.10 0.04 -0.02 0.00 0.02 0.08 -0.04 -0.06 2 1 0.15 0.31 0.10 0.12 0.02 -0.02 -0.45 0.14 0.19 3 1 -0.39 -0.05 -0.28 0.05 -0.02 -0.08 -0.41 0.05 0.16 4 6 -0.01 0.06 -0.07 -0.01 0.02 -0.02 -0.01 0.01 0.02 5 1 -0.04 0.21 0.06 0.00 0.09 0.02 0.00 0.03 0.03 6 6 0.01 0.06 0.07 0.00 0.00 -0.02 0.01 0.02 0.01 7 1 0.04 0.20 -0.06 0.00 -0.01 -0.02 0.00 0.10 -0.03 8 6 0.01 -0.10 -0.04 -0.08 -0.03 0.06 -0.02 -0.02 0.00 9 1 0.39 -0.05 0.28 0.38 0.05 -0.18 0.13 0.00 0.00 10 1 -0.15 0.31 -0.10 0.45 0.11 -0.17 0.09 0.09 -0.06 11 6 -0.03 0.00 0.01 0.01 0.00 0.01 0.10 -0.01 -0.03 12 1 0.13 -0.02 -0.08 0.13 -0.02 -0.07 -0.39 0.12 0.20 13 1 0.20 -0.04 -0.05 0.14 -0.07 -0.06 -0.49 0.06 0.12 14 6 0.03 0.00 -0.01 -0.08 -0.01 0.03 -0.05 -0.01 0.01 15 1 -0.20 -0.04 0.06 0.49 0.07 -0.13 0.09 -0.04 0.00 16 1 -0.13 -0.01 0.08 0.40 0.11 -0.20 0.06 0.04 -0.03 22 23 24 A A A Frequencies -- 1132.4407 1176.4092 1247.8313 Red. masses -- 1.4926 1.2992 1.1551 Frc consts -- 1.1277 1.0593 1.0597 IR Inten -- 0.3250 3.2339 0.8773 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.04 0.04 0.02 -0.05 0.01 -0.05 2 1 0.07 -0.04 -0.04 0.04 0.17 0.05 -0.12 -0.20 -0.10 3 1 0.03 0.00 -0.02 0.04 0.06 0.14 -0.03 -0.01 -0.08 4 6 0.00 0.00 0.00 -0.06 0.07 -0.04 0.01 -0.03 0.02 5 1 0.01 -0.01 -0.01 0.21 0.60 0.13 0.26 0.55 0.22 6 6 0.00 0.00 0.00 -0.06 -0.07 -0.04 -0.01 -0.03 -0.02 7 1 -0.01 -0.01 0.01 0.20 -0.61 0.13 -0.26 0.55 -0.21 8 6 0.01 0.00 0.00 0.03 -0.04 0.02 0.05 0.00 0.05 9 1 -0.03 0.00 0.02 0.04 -0.06 0.14 0.03 -0.01 0.08 10 1 -0.07 -0.04 0.04 0.04 -0.17 0.05 0.12 -0.20 0.10 11 6 0.05 0.00 0.14 0.01 0.00 0.00 -0.01 0.00 0.00 12 1 -0.14 0.46 -0.12 -0.05 0.01 0.03 0.04 0.00 -0.03 13 1 0.03 -0.44 -0.17 -0.04 0.00 0.01 0.01 0.01 0.01 14 6 -0.05 0.00 -0.14 0.01 0.00 0.00 0.01 0.00 0.00 15 1 -0.04 -0.44 0.17 -0.04 0.00 0.01 -0.01 0.01 -0.01 16 1 0.14 0.46 0.12 -0.05 -0.01 0.03 -0.04 0.00 0.03 25 26 27 A A A Frequencies -- 1298.0596 1306.1314 1324.1689 Red. masses -- 1.1636 1.0428 1.1123 Frc consts -- 1.1552 1.0481 1.1491 IR Inten -- 4.1889 0.3209 23.8675 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 1 0.19 0.42 0.12 0.04 -0.02 -0.01 0.01 -0.02 -0.01 3 1 0.16 0.01 0.30 0.04 0.00 -0.02 -0.01 0.00 -0.02 4 6 -0.04 0.04 -0.05 -0.01 0.00 -0.01 0.00 0.00 0.00 5 1 -0.19 -0.29 -0.16 0.00 -0.01 -0.01 0.00 0.01 0.00 6 6 -0.04 -0.04 -0.05 -0.01 0.00 -0.01 0.00 0.00 0.00 7 1 -0.18 0.30 -0.16 0.00 0.01 -0.01 0.00 0.01 0.00 8 6 0.02 0.01 0.03 0.00 -0.01 0.01 0.00 0.00 0.00 9 1 0.16 -0.02 0.30 0.04 0.00 -0.02 0.01 0.00 0.02 10 1 0.18 -0.42 0.12 0.04 0.02 -0.01 -0.01 -0.02 0.01 11 6 0.01 0.00 0.00 0.00 0.04 0.00 0.01 0.07 0.00 12 1 -0.03 0.00 0.02 -0.08 0.43 -0.23 0.07 -0.39 0.28 13 1 -0.02 -0.01 0.00 0.11 0.44 0.22 -0.15 -0.40 -0.26 14 6 0.01 0.00 0.00 0.00 -0.04 0.00 0.00 0.07 0.00 15 1 -0.02 0.01 0.00 0.10 -0.44 0.22 0.15 -0.41 0.26 16 1 -0.03 0.00 0.02 -0.08 -0.43 -0.23 -0.08 -0.39 -0.29 28 29 30 A A A Frequencies -- 1328.2294 1388.6635 1443.8829 Red. masses -- 1.1035 2.1693 3.9000 Frc consts -- 1.1470 2.4647 4.7904 IR Inten -- 9.6808 15.5492 1.3736 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 1 0.15 0.43 0.09 -0.01 -0.32 -0.01 0.25 -0.08 -0.09 3 1 0.26 -0.01 0.42 -0.25 0.06 -0.41 0.24 0.02 0.05 4 6 -0.02 -0.03 -0.03 -0.07 0.12 -0.07 -0.05 -0.21 -0.04 5 1 0.06 0.17 0.05 -0.15 -0.18 -0.18 0.09 0.03 -0.01 6 6 0.02 -0.03 0.03 -0.07 -0.12 -0.06 -0.05 0.21 -0.04 7 1 -0.05 0.17 -0.05 -0.15 0.18 -0.18 0.09 -0.03 -0.01 8 6 0.03 -0.02 0.03 0.10 -0.07 0.12 -0.03 -0.08 0.06 9 1 -0.26 0.00 -0.42 -0.25 -0.06 -0.41 0.24 -0.02 0.05 10 1 -0.14 0.44 -0.09 0.00 0.32 -0.01 0.25 0.08 -0.09 11 6 0.00 0.00 0.00 0.02 0.04 -0.01 0.07 0.25 -0.03 12 1 0.00 0.00 0.01 -0.05 -0.02 0.08 -0.14 -0.04 0.31 13 1 0.00 -0.02 -0.01 -0.08 -0.03 -0.02 -0.30 -0.05 -0.12 14 6 0.00 0.00 0.00 0.02 -0.04 -0.01 0.07 -0.26 -0.03 15 1 0.00 -0.02 0.01 -0.08 0.03 -0.02 -0.30 0.06 -0.12 16 1 0.00 0.00 -0.01 -0.05 0.02 0.08 -0.14 0.04 0.31 31 32 33 A A A Frequencies -- 1605.7604 1609.7039 2704.6827 Red. masses -- 8.9440 7.0514 1.0872 Frc consts -- 13.5877 10.7651 4.6859 IR Inten -- 1.5984 0.1695 0.7487 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 -0.16 -0.14 -0.20 -0.18 -0.20 0.00 -0.01 0.01 2 1 -0.12 0.14 -0.02 -0.09 0.16 -0.09 -0.05 0.05 -0.14 3 1 -0.05 -0.10 -0.04 0.02 -0.16 0.09 0.01 0.09 0.00 4 6 0.16 0.36 0.14 0.24 0.19 0.23 0.00 0.00 0.00 5 1 -0.02 0.01 0.07 -0.08 -0.37 -0.01 0.02 -0.02 0.03 6 6 0.13 -0.34 0.11 -0.25 0.22 -0.24 0.00 0.00 0.00 7 1 -0.01 -0.05 0.07 0.08 -0.37 0.00 -0.02 -0.02 -0.03 8 6 -0.11 0.14 -0.12 0.20 -0.19 0.21 0.00 -0.01 -0.01 9 1 -0.05 0.09 -0.05 -0.02 -0.16 -0.09 -0.01 0.08 0.00 10 1 -0.11 -0.13 -0.01 0.10 0.17 0.09 0.05 0.04 0.13 11 6 -0.01 0.39 0.01 -0.01 -0.01 0.01 -0.02 0.00 -0.05 12 1 0.11 -0.01 0.18 0.05 -0.03 -0.02 0.24 0.27 0.33 13 1 -0.08 0.00 -0.19 0.01 -0.02 -0.01 0.06 -0.26 0.39 14 6 -0.01 -0.39 0.00 0.01 0.03 -0.01 0.02 0.00 0.05 15 1 -0.08 0.00 -0.19 0.00 -0.02 0.02 -0.06 -0.26 -0.39 16 1 0.11 0.00 0.18 -0.06 -0.03 0.01 -0.23 0.27 -0.33 34 35 36 A A A Frequencies -- 2708.6833 2711.7407 2735.8100 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7090 4.7168 4.8809 IR Inten -- 26.4568 10.0073 86.9841 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 1 0.18 -0.17 0.54 0.16 -0.15 0.47 -0.01 0.01 -0.03 3 1 -0.06 -0.36 0.01 -0.05 -0.36 0.01 0.01 0.06 0.00 4 6 0.01 0.00 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 5 1 -0.09 0.08 -0.11 -0.10 0.09 -0.13 0.02 -0.02 0.02 6 6 0.01 0.00 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 7 1 -0.09 -0.08 -0.11 0.11 0.10 0.14 0.02 0.02 0.02 8 6 -0.01 -0.04 -0.04 0.01 0.04 0.04 0.00 0.00 0.00 9 1 -0.05 0.35 0.01 0.05 -0.38 -0.02 0.01 -0.06 0.00 10 1 0.18 0.16 0.51 -0.17 -0.16 -0.50 -0.01 -0.01 -0.03 11 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.03 0.00 0.06 12 1 -0.03 -0.03 -0.04 0.06 0.07 0.09 -0.24 -0.28 -0.34 13 1 0.00 0.01 -0.01 0.01 -0.07 0.10 -0.06 0.27 -0.39 14 6 0.00 0.00 0.01 0.01 0.00 0.01 0.03 0.00 0.06 15 1 0.00 -0.02 -0.03 -0.02 -0.07 -0.10 -0.07 -0.27 -0.39 16 1 -0.03 0.04 -0.05 -0.06 0.07 -0.08 -0.24 0.29 -0.35 37 38 39 A A A Frequencies -- 2752.0874 2758.4193 2762.5885 Red. masses -- 1.0730 1.0529 1.0517 Frc consts -- 4.7882 4.7200 4.7290 IR Inten -- 65.8367 90.5578 28.3196 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 1 0.04 -0.03 0.11 0.02 -0.04 0.07 0.11 -0.13 0.33 3 1 -0.02 -0.16 0.01 0.04 0.29 -0.03 0.06 0.50 -0.05 4 6 -0.03 0.03 -0.03 0.01 -0.01 0.02 0.00 0.00 0.00 5 1 0.36 -0.32 0.47 -0.16 0.14 -0.20 0.03 -0.03 0.04 6 6 0.03 0.03 0.03 0.01 0.01 0.02 0.00 0.00 0.00 7 1 -0.37 -0.32 -0.47 -0.16 -0.14 -0.20 0.00 0.00 0.00 8 6 0.00 0.02 0.01 0.00 0.02 0.00 0.01 -0.03 0.02 9 1 0.02 -0.16 -0.01 0.03 -0.27 -0.03 -0.05 0.50 0.05 10 1 -0.04 -0.03 -0.11 0.02 0.03 0.06 -0.10 -0.12 -0.31 11 6 0.00 0.00 0.00 0.01 0.03 -0.01 0.01 0.02 0.00 12 1 -0.01 -0.01 -0.02 -0.19 -0.20 -0.28 -0.11 -0.11 -0.16 13 1 0.01 -0.02 0.04 0.07 -0.22 0.36 0.04 -0.13 0.21 14 6 0.00 0.00 0.00 0.01 -0.03 -0.01 -0.01 0.02 0.00 15 1 -0.01 -0.02 -0.04 0.07 0.21 0.35 -0.04 -0.13 -0.22 16 1 0.01 -0.01 0.02 -0.18 0.19 -0.27 0.11 -0.12 0.16 40 41 42 A A A Frequencies -- 2763.7512 2771.6668 2774.1252 Red. masses -- 1.0706 1.0500 1.0525 Frc consts -- 4.8181 4.7523 4.7721 IR Inten -- 118.0893 24.8263 140.9716 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 1 0.06 -0.06 0.19 0.09 -0.12 0.30 0.06 -0.07 0.18 3 1 0.01 0.08 -0.01 0.06 0.52 -0.05 0.03 0.24 -0.03 4 6 -0.03 0.02 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 5 1 0.33 -0.29 0.42 -0.03 0.03 -0.04 0.04 -0.04 0.05 6 6 -0.03 -0.02 -0.04 0.00 0.01 0.00 0.00 0.00 0.00 7 1 0.34 0.29 0.42 -0.04 -0.03 -0.05 -0.04 -0.03 -0.05 8 6 -0.01 0.00 -0.02 -0.01 0.03 -0.02 0.01 -0.02 0.01 9 1 0.01 -0.12 -0.02 0.06 -0.50 -0.05 -0.03 0.28 0.03 10 1 0.07 0.07 0.21 0.09 0.11 0.29 -0.06 -0.08 -0.20 11 6 0.00 0.01 0.00 -0.01 -0.02 0.00 -0.01 -0.04 0.00 12 1 -0.07 -0.07 -0.10 0.13 0.13 0.19 0.20 0.21 0.30 13 1 0.03 -0.09 0.16 -0.04 0.12 -0.21 -0.07 0.22 -0.36 14 6 0.00 -0.01 -0.01 -0.01 0.02 0.00 0.01 -0.04 0.00 15 1 0.03 0.10 0.17 -0.03 -0.11 -0.18 0.07 0.23 0.38 16 1 -0.07 0.08 -0.11 0.11 -0.12 0.17 -0.21 0.23 -0.32 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 410.23373 466.80164 734.92704 X 0.99963 0.00285 0.02687 Y -0.00284 1.00000 -0.00020 Z -0.02687 0.00013 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21113 0.18555 0.11785 Rotational constants (GHZ): 4.39930 3.86618 2.45567 1 imaginary frequencies ignored. Zero-point vibrational energy 339298.4 (Joules/Mol) 81.09427 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.83 288.72 391.84 510.90 585.47 (Kelvin) 672.75 852.38 952.56 1025.81 1146.49 1241.93 1292.10 1329.75 1333.93 1373.60 1400.71 1490.04 1507.61 1571.28 1572.48 1629.33 1692.59 1795.35 1867.62 1879.23 1905.18 1911.02 1997.97 2077.42 2310.33 2316.00 3891.43 3897.19 3901.59 3936.22 3959.63 3968.75 3974.74 3976.42 3987.81 3991.34 Zero-point correction= 0.129232 (Hartree/Particle) Thermal correction to Energy= 0.135649 Thermal correction to Enthalpy= 0.136594 Thermal correction to Gibbs Free Energy= 0.099768 Sum of electronic and zero-point Energies= 0.242092 Sum of electronic and thermal Energies= 0.248510 Sum of electronic and thermal Enthalpies= 0.249454 Sum of electronic and thermal Free Energies= 0.212629 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.121 24.775 77.505 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.445 Vibrational 83.344 18.814 11.930 Vibration 1 0.617 1.908 2.735 Vibration 2 0.638 1.839 2.127 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 0.744 Vibration 7 0.950 1.048 0.463 Q Log10(Q) Ln(Q) Total Bot 0.128769D-45 -45.890190 -105.666067 Total V=0 0.356656D+14 13.552249 31.205207 Vib (Bot) 0.328067D-58 -58.484038 -134.664473 Vib (Bot) 1 0.139892D+01 0.145793 0.335701 Vib (Bot) 2 0.993407D+00 -0.002873 -0.006615 Vib (Bot) 3 0.708773D+00 -0.149493 -0.344221 Vib (Bot) 4 0.517855D+00 -0.285792 -0.658060 Vib (Bot) 5 0.435776D+00 -0.360736 -0.830626 Vib (Bot) 6 0.361468D+00 -0.441930 -1.017580 Vib (Bot) 7 0.254002D+00 -0.595163 -1.370414 Vib (V=0) 0.908660D+01 0.958401 2.206801 Vib (V=0) 1 0.198559D+01 0.297890 0.685916 Vib (V=0) 2 0.161214D+01 0.207403 0.477563 Vib (V=0) 3 0.136739D+01 0.135891 0.312901 Vib (V=0) 4 0.121984D+01 0.086304 0.198722 Vib (V=0) 5 0.116325D+01 0.065673 0.151218 Vib (V=0) 6 0.111698D+01 0.048044 0.110625 Vib (V=0) 7 0.106082D+01 0.025641 0.059040 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134292D+06 5.128050 11.807772 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000089973 -0.000010039 -0.000017801 2 1 -0.000023234 0.000007671 0.000007693 3 1 -0.000009092 -0.000002198 -0.000002753 4 6 0.000042530 -0.000006425 0.000042721 5 1 -0.000002668 0.000002312 0.000004518 6 6 0.000009259 0.000044046 -0.000007234 7 1 -0.000000863 -0.000001168 0.000002984 8 6 0.000026559 0.000002908 -0.000007952 9 1 -0.000018586 -0.000010200 0.000003445 10 1 -0.000011634 -0.000003262 0.000008403 11 6 0.000048146 -0.000066845 -0.000016467 12 1 0.000023993 -0.000004597 -0.000022036 13 1 0.000007316 -0.000004249 0.000006344 14 6 -0.000041609 0.000051706 0.000012419 15 1 0.000018833 -0.000000001 -0.000008314 16 1 0.000021024 0.000000341 -0.000005971 ------------------------------------------------------------------- Cartesian Forces: Max 0.000089973 RMS 0.000025096 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000068047 RMS 0.000011794 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 --- -0.09123 0.00164 0.00617 0.00754 0.01017 Eigenvalues --- 0.01231 0.01521 0.01631 0.01864 0.02015 Eigenvalues --- 0.02121 0.02503 0.02569 0.02873 0.03189 Eigenvalues --- 0.03909 0.04279 0.04495 0.04596 0.05588 Eigenvalues --- 0.06030 0.06099 0.06875 0.08285 0.09889 Eigenvalues --- 0.10820 0.10936 0.12412 0.21574 0.22378 Eigenvalues --- 0.24863 0.26006 0.26487 0.26986 0.27081 Eigenvalues --- 0.27195 0.27698 0.27825 0.39926 0.54356 Eigenvalues --- 0.55804 0.63923 Eigenvectors required to have negative eigenvalues: R13 R4 D21 D24 D4 1 -0.56867 -0.51785 0.21216 0.19254 -0.17160 A6 R8 D3 R17 R10 1 -0.16766 -0.15592 -0.15373 0.15364 0.13767 Angle between quadratic step and forces= 64.06 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00048217 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05149 0.00000 0.00000 -0.00008 -0.00008 2.05141 R2 2.04459 0.00000 0.00000 -0.00005 -0.00005 2.04454 R3 2.60759 -0.00007 0.00000 -0.00021 -0.00021 2.60738 R4 3.99356 0.00004 0.00000 0.00269 0.00269 3.99625 R5 4.40666 0.00001 0.00000 0.00172 0.00172 4.40838 R6 4.29814 0.00002 0.00000 0.00173 0.00173 4.29986 R7 2.05913 0.00000 0.00000 0.00005 0.00005 2.05918 R8 2.66673 -0.00004 0.00000 -0.00012 -0.00012 2.66661 R9 2.05919 0.00000 0.00000 -0.00001 -0.00001 2.05918 R10 2.60720 0.00000 0.00000 0.00018 0.00018 2.60738 R11 2.04444 0.00001 0.00000 0.00009 0.00009 2.04454 R12 2.05135 0.00000 0.00000 0.00006 0.00006 2.05141 R13 3.99880 0.00000 0.00000 -0.00254 -0.00254 3.99626 R14 4.40887 0.00001 0.00000 -0.00049 -0.00049 4.40839 R15 2.04630 -0.00001 0.00000 -0.00011 -0.00011 2.04619 R16 2.04728 -0.00001 0.00000 -0.00009 -0.00009 2.04720 R17 2.61118 -0.00005 0.00000 -0.00004 -0.00004 2.61114 R18 2.04710 0.00000 0.00000 0.00010 0.00010 2.04720 R19 2.04608 0.00001 0.00000 0.00011 0.00011 2.04619 A1 1.97856 0.00000 0.00000 0.00006 0.00006 1.97862 A2 2.12505 0.00001 0.00000 0.00016 0.00016 2.12521 A3 2.11105 -0.00001 0.00000 0.00007 0.00007 2.11113 A4 1.78112 0.00001 0.00000 0.00023 0.00023 1.78134 A5 1.74462 0.00000 0.00000 -0.00061 -0.00061 1.74401 A6 1.41948 0.00001 0.00000 0.00046 0.00046 1.41994 A7 2.09690 -0.00001 0.00000 -0.00005 -0.00005 2.09686 A8 2.10673 0.00001 0.00000 0.00011 0.00011 2.10684 A9 2.06549 0.00000 0.00000 -0.00003 -0.00003 2.06545 A10 2.06540 0.00000 0.00000 0.00006 0.00006 2.06545 A11 2.10682 0.00000 0.00000 0.00002 0.00002 2.10684 A12 2.09694 0.00000 0.00000 -0.00008 -0.00008 2.09686 A13 2.11141 0.00000 0.00000 -0.00028 -0.00028 2.11113 A14 2.12539 0.00000 0.00000 -0.00019 -0.00019 2.12521 A15 1.74361 0.00000 0.00000 0.00040 0.00040 1.74401 A16 1.97870 0.00000 0.00000 -0.00008 -0.00008 1.97862 A17 1.78124 0.00001 0.00000 0.00010 0.00010 1.78134 A18 1.56397 0.00000 0.00000 0.00003 0.00003 1.56401 A19 1.57270 0.00000 0.00000 -0.00062 -0.00062 1.57209 A20 1.91808 0.00000 0.00000 -0.00019 -0.00019 1.91790 A21 2.04383 0.00000 0.00000 -0.00086 -0.00086 2.04297 A22 1.72105 0.00000 0.00000 0.00008 0.00008 1.72113 A23 1.99329 0.00000 0.00000 -0.00005 -0.00005 1.99325 A24 2.10992 0.00000 0.00000 0.00021 0.00021 2.11013 A25 2.10560 0.00000 0.00000 0.00014 0.00014 2.10574 A26 1.91767 0.00000 0.00000 0.00023 0.00023 1.91790 A27 1.57138 0.00001 0.00000 0.00070 0.00070 1.57208 A28 1.56326 0.00000 0.00000 0.00074 0.00074 1.56401 A29 1.72106 0.00000 0.00000 0.00007 0.00007 1.72113 A30 2.04216 0.00001 0.00000 0.00080 0.00080 2.04296 A31 1.28159 0.00000 0.00000 0.00076 0.00076 1.28235 A32 2.10595 -0.00001 0.00000 -0.00021 -0.00021 2.10574 A33 2.11037 0.00000 0.00000 -0.00024 -0.00024 2.11013 A34 1.99348 0.00000 0.00000 -0.00023 -0.00023 1.99325 D1 -1.38456 -0.00001 0.00000 -0.00037 -0.00037 -1.38493 D2 2.14332 -0.00001 0.00000 -0.00118 -0.00118 2.14214 D3 2.73943 0.00000 0.00000 0.00010 0.00010 2.73953 D4 -0.58454 0.00000 0.00000 0.00029 0.00029 -0.58425 D5 0.01296 0.00000 0.00000 -0.00077 -0.00077 0.01219 D6 2.97217 0.00000 0.00000 -0.00058 -0.00058 2.97159 D7 -1.91806 -0.00001 0.00000 -0.00065 -0.00065 -1.91871 D8 1.04115 -0.00001 0.00000 -0.00046 -0.00046 1.04069 D9 1.04956 0.00000 0.00000 0.00014 0.00014 1.04971 D10 -0.94373 0.00000 0.00000 0.00019 0.00019 -0.94354 D11 -3.08819 0.00000 0.00000 0.00034 0.00034 -3.08785 D12 -3.05452 0.00000 0.00000 0.00007 0.00007 -3.05445 D13 1.23537 0.00000 0.00000 0.00012 0.00012 1.23549 D14 -0.90909 0.00000 0.00000 0.00027 0.00027 -0.90882 D15 2.15283 0.00000 0.00000 0.00021 0.00021 2.15304 D16 -2.96233 0.00000 0.00000 -0.00028 -0.00028 -2.96261 D17 0.00032 0.00000 0.00000 -0.00032 -0.00032 0.00000 D18 0.00010 0.00000 0.00000 -0.00010 -0.00010 0.00000 D19 2.96275 0.00000 0.00000 -0.00014 -0.00014 2.96261 D20 -2.97080 -0.00002 0.00000 -0.00079 -0.00079 -2.97159 D21 0.58342 0.00000 0.00000 0.00083 0.00083 0.58425 D22 -1.04019 0.00000 0.00000 -0.00050 -0.00050 -1.04069 D23 -0.01137 -0.00001 0.00000 -0.00082 -0.00082 -0.01219 D24 -2.74033 0.00001 0.00000 0.00080 0.00080 -2.73953 D25 1.91924 0.00000 0.00000 -0.00053 -0.00053 1.91872 D26 0.90860 -0.00001 0.00000 0.00022 0.00022 0.90882 D27 -1.23558 -0.00001 0.00000 0.00009 0.00009 -1.23549 D28 3.05412 -0.00001 0.00000 0.00032 0.00032 3.05444 D29 3.08775 -0.00001 0.00000 0.00010 0.00010 3.08785 D30 0.94356 0.00000 0.00000 -0.00002 -0.00002 0.94354 D31 -1.04992 0.00000 0.00000 0.00021 0.00021 -1.04971 D32 0.00024 0.00000 0.00000 -0.00023 -0.00023 0.00000 D33 -0.45649 0.00000 0.00000 -0.00029 -0.00029 -0.45678 D34 1.78776 0.00000 0.00000 0.00071 0.00071 1.78847 D35 -1.77922 -0.00001 0.00000 -0.00121 -0.00121 -1.78043 D36 0.45717 0.00000 0.00000 -0.00039 -0.00039 0.45678 D37 0.00044 0.00000 0.00000 -0.00044 -0.00044 0.00000 D38 2.24469 0.00000 0.00000 0.00056 0.00056 2.24525 D39 -1.32229 -0.00001 0.00000 -0.00136 -0.00136 -1.32365 D40 1.78064 0.00000 0.00000 -0.00021 -0.00021 1.78043 D41 1.32392 0.00000 0.00000 -0.00027 -0.00027 1.32365 D42 -2.71502 0.00001 0.00000 0.00073 0.00073 -2.71429 D43 0.00119 0.00000 0.00000 -0.00119 -0.00119 0.00000 D44 -1.78907 0.00000 0.00000 0.00060 0.00060 -1.78847 D45 -2.24579 0.00000 0.00000 0.00055 0.00055 -2.24525 D46 -0.00154 0.00000 0.00000 0.00154 0.00154 0.00000 D47 2.71466 -0.00001 0.00000 -0.00037 -0.00037 2.71429 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001442 0.001800 YES RMS Displacement 0.000482 0.001200 YES Predicted change in Energy=-1.664564D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0856 -DE/DX = 0.0 ! ! R2 R(1,3) 1.082 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3799 -DE/DX = -0.0001 ! ! R4 R(1,11) 2.1133 -DE/DX = 0.0 ! ! R5 R(2,11) 2.3319 -DE/DX = 0.0 ! ! R6 R(2,12) 2.2745 -DE/DX = 0.0 ! ! R7 R(4,5) 1.0896 -DE/DX = 0.0 ! ! R8 R(4,6) 1.4112 -DE/DX = 0.0 ! ! R9 R(6,7) 1.0897 -DE/DX = 0.0 ! ! R10 R(6,8) 1.3797 -DE/DX = 0.0 ! ! R11 R(8,9) 1.0819 -DE/DX = 0.0 ! ! R12 R(8,10) 1.0855 -DE/DX = 0.0 ! ! R13 R(8,14) 2.1161 -DE/DX = 0.0 ! ! R14 R(10,14) 2.3331 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0829 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0834 -DE/DX = 0.0 ! ! R17 R(11,14) 1.3818 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0833 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0827 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.3629 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.7561 -DE/DX = 0.0 ! ! A3 A(3,1,4) 120.9544 -DE/DX = 0.0 ! ! A4 A(3,1,11) 102.0504 -DE/DX = 0.0 ! ! A5 A(4,1,11) 99.9592 -DE/DX = 0.0 ! ! A6 A(1,2,12) 81.3303 -DE/DX = 0.0 ! ! A7 A(1,4,5) 120.1438 -DE/DX = 0.0 ! ! A8 A(1,4,6) 120.7066 -DE/DX = 0.0 ! ! A9 A(5,4,6) 118.3438 -DE/DX = 0.0 ! ! A10 A(4,6,7) 118.3385 -DE/DX = 0.0 ! ! A11 A(4,6,8) 120.712 -DE/DX = 0.0 ! ! A12 A(7,6,8) 120.1457 -DE/DX = 0.0 ! ! A13 A(6,8,9) 120.9746 -DE/DX = 0.0 ! ! A14 A(6,8,10) 121.7761 -DE/DX = 0.0 ! ! A15 A(6,8,14) 99.9015 -DE/DX = 0.0 ! ! A16 A(9,8,10) 113.3712 -DE/DX = 0.0 ! ! A17 A(9,8,14) 102.0577 -DE/DX = 0.0 ! ! A18 A(1,11,12) 89.609 -DE/DX = 0.0 ! ! A19 A(1,11,13) 90.1092 -DE/DX = 0.0 ! ! A20 A(1,11,14) 109.8982 -DE/DX = 0.0 ! ! A21 A(2,11,13) 117.1026 -DE/DX = 0.0 ! ! A22 A(2,11,14) 98.6088 -DE/DX = 0.0 ! ! A23 A(12,11,13) 114.2073 -DE/DX = 0.0 ! ! A24 A(12,11,14) 120.8897 -DE/DX = 0.0 ! ! A25 A(13,11,14) 120.6418 -DE/DX = 0.0 ! ! A26 A(8,14,11) 109.8745 -DE/DX = 0.0 ! ! A27 A(8,14,15) 90.0335 -DE/DX = 0.0 ! ! A28 A(8,14,16) 89.5684 -DE/DX = 0.0 ! ! A29 A(10,14,11) 98.6096 -DE/DX = 0.0 ! ! A30 A(10,14,15) 117.0072 -DE/DX = 0.0 ! ! A31 A(10,14,16) 73.43 -DE/DX = 0.0 ! ! A32 A(11,14,15) 120.662 -DE/DX = 0.0 ! ! A33 A(11,14,16) 120.9152 -DE/DX = 0.0 ! ! A34 A(15,14,16) 114.2177 -DE/DX = 0.0 ! ! D1 D(3,1,2,12) -79.3295 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) 122.8031 -DE/DX = 0.0 ! ! D3 D(2,1,4,5) 156.9578 -DE/DX = 0.0 ! ! D4 D(2,1,4,6) -33.4917 -DE/DX = 0.0 ! ! D5 D(3,1,4,5) 0.7426 -DE/DX = 0.0 ! ! D6 D(3,1,4,6) 170.2931 -DE/DX = 0.0 ! ! D7 D(11,1,4,5) -109.8968 -DE/DX = 0.0 ! ! D8 D(11,1,4,6) 59.6536 -DE/DX = 0.0 ! ! D9 D(3,1,11,12) 60.1356 -DE/DX = 0.0 ! ! D10 D(3,1,11,13) -54.0715 -DE/DX = 0.0 ! ! D11 D(3,1,11,14) -176.9405 -DE/DX = 0.0 ! ! D12 D(4,1,11,12) -175.0111 -DE/DX = 0.0 ! ! D13 D(4,1,11,13) 70.7817 -DE/DX = 0.0 ! ! D14 D(4,1,11,14) -52.0872 -DE/DX = 0.0 ! ! D15 D(1,2,11,12) 123.3479 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) -169.7291 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) 0.0184 -DE/DX = 0.0 ! ! D18 D(5,4,6,7) 0.0056 -DE/DX = 0.0 ! ! D19 D(5,4,6,8) 169.7531 -DE/DX = 0.0 ! ! D20 D(4,6,8,9) -170.2143 -DE/DX = 0.0 ! ! D21 D(4,6,8,10) 33.4277 -DE/DX = 0.0 ! ! D22 D(4,6,8,14) -59.5983 -DE/DX = 0.0 ! ! D23 D(7,6,8,9) -0.6514 -DE/DX = 0.0 ! ! D24 D(7,6,8,10) -157.0094 -DE/DX = 0.0 ! ! D25 D(7,6,8,14) 109.9645 -DE/DX = 0.0 ! ! D26 D(6,8,14,11) 52.0591 -DE/DX = 0.0 ! ! D27 D(6,8,14,15) -70.7936 -DE/DX = 0.0 ! ! D28 D(6,8,14,16) 174.9882 -DE/DX = 0.0 ! ! D29 D(9,8,14,11) 176.9149 -DE/DX = 0.0 ! ! D30 D(9,8,14,15) 54.0621 -DE/DX = 0.0 ! ! D31 D(9,8,14,16) -60.156 -DE/DX = 0.0 ! ! D32 D(1,11,14,8) 0.0135 -DE/DX = 0.0 ! ! D33 D(1,11,14,10) -26.1549 -DE/DX = 0.0 ! ! D34 D(1,11,14,15) 102.4311 -DE/DX = 0.0 ! ! D35 D(1,11,14,16) -101.9416 -DE/DX = 0.0 ! ! D36 D(2,11,14,8) 26.1936 -DE/DX = 0.0 ! ! D37 D(2,11,14,10) 0.0253 -DE/DX = 0.0 ! ! D38 D(2,11,14,15) 128.6113 -DE/DX = 0.0 ! ! D39 D(2,11,14,16) -75.7614 -DE/DX = 0.0 ! ! D40 D(12,11,14,8) 102.0234 -DE/DX = 0.0 ! ! D41 D(12,11,14,10) 75.8551 -DE/DX = 0.0 ! ! D42 D(12,11,14,15) -155.559 -DE/DX = 0.0 ! ! D43 D(12,11,14,16) 0.0684 -DE/DX = 0.0 ! ! D44 D(13,11,14,8) -102.5062 -DE/DX = 0.0 ! ! D45 D(13,11,14,10) -128.6745 -DE/DX = 0.0 ! ! D46 D(13,11,14,15) -0.0885 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 14 12:57:55 2017.