Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4984. 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 11-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\3rd Year\Computational_Transition_States\Exercise 1\DA_butadiene_ethene\ SUCCESS\BUTADIENE_ETHENE_transitionstate_PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultrafine p op=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,14=-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=4,14=-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=1,14=-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 0.04943 1.44177 0.5239 H 0.2661 0.95365 1.47019 H 0.47752 2.43368 0.44653 C -0.9761 1.04548 -0.28312 H -1.36369 1.70651 -1.05776 C -0.85405 -1.25642 0.50349 H -1.06773 -2.3101 0.39078 H -0.35933 -1.01669 1.43784 C -1.42343 -0.31699 -0.29676 H -2.12334 -0.60316 -1.08252 C 1.24352 -1.05997 -0.26015 H 1.51655 -1.7442 0.53123 H 0.86924 -1.54057 -1.15419 C 1.61687 0.24949 -0.24813 H 1.59466 0.85021 -1.15094 H 2.2526 0.65047 0.53344 Add virtual bond connecting atoms C11 and C6 Dist= 4.23D+00. Add virtual bond connecting atoms H12 and H8 Dist= 4.17D+00. Add virtual bond connecting atoms C14 and C1 Dist= 4.00D+00. Add virtual bond connecting atoms H16 and H2 Dist= 4.19D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0866 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0831 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3638 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.1153 calculate D2E/DX2 analytically ! ! R5 R(2,16) 2.2171 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.0896 calculate D2E/DX2 analytically ! ! R7 R(4,9) 1.4341 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.081 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0841 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.3591 calculate D2E/DX2 analytically ! ! R11 R(6,11) 2.2409 calculate D2E/DX2 analytically ! ! R12 R(8,12) 2.2068 calculate D2E/DX2 analytically ! ! R13 R(9,10) 1.0905 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0812 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0818 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.3617 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0846 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0843 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.2531 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 122.3259 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 85.2319 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 121.4021 calculate D2E/DX2 analytically ! ! A5 A(3,1,14) 101.3757 calculate D2E/DX2 analytically ! ! A6 A(4,1,14) 100.2213 calculate D2E/DX2 analytically ! ! A7 A(1,2,16) 82.6542 calculate D2E/DX2 analytically ! ! A8 A(1,4,5) 120.7886 calculate D2E/DX2 analytically ! ! A9 A(1,4,9) 121.0802 calculate D2E/DX2 analytically ! ! A10 A(5,4,9) 117.3005 calculate D2E/DX2 analytically ! ! A11 A(7,6,8) 113.3049 calculate D2E/DX2 analytically ! ! A12 A(7,6,9) 121.9741 calculate D2E/DX2 analytically ! ! A13 A(7,6,11) 103.5886 calculate D2E/DX2 analytically ! ! A14 A(8,6,9) 123.0799 calculate D2E/DX2 analytically ! ! A15 A(8,6,11) 81.2082 calculate D2E/DX2 analytically ! ! A16 A(9,6,11) 97.5214 calculate D2E/DX2 analytically ! ! A17 A(6,8,12) 87.761 calculate D2E/DX2 analytically ! ! A18 A(4,9,6) 121.361 calculate D2E/DX2 analytically ! ! A19 A(4,9,10) 117.1531 calculate D2E/DX2 analytically ! ! A20 A(6,9,10) 120.7812 calculate D2E/DX2 analytically ! ! A21 A(6,11,12) 86.0702 calculate D2E/DX2 analytically ! ! A22 A(6,11,13) 85.3441 calculate D2E/DX2 analytically ! ! A23 A(6,11,14) 109.7513 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 114.2748 calculate D2E/DX2 analytically ! ! A25 A(12,11,14) 122.1992 calculate D2E/DX2 analytically ! ! A26 A(13,11,14) 121.9622 calculate D2E/DX2 analytically ! ! A27 A(8,12,11) 82.9588 calculate D2E/DX2 analytically ! ! A28 A(1,14,11) 110.004 calculate D2E/DX2 analytically ! ! A29 A(1,14,15) 88.6504 calculate D2E/DX2 analytically ! ! A30 A(1,14,16) 87.8766 calculate D2E/DX2 analytically ! ! A31 A(11,14,15) 121.3078 calculate D2E/DX2 analytically ! ! A32 A(11,14,16) 121.5146 calculate D2E/DX2 analytically ! ! A33 A(15,14,16) 114.0257 calculate D2E/DX2 analytically ! ! A34 A(2,16,14) 80.2002 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,16) -76.7661 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,16) 122.6668 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,16) 23.5794 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,5) 161.6179 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,9) -29.0995 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,5) 2.6035 calculate D2E/DX2 analytically ! ! D7 D(3,1,4,9) 171.886 calculate D2E/DX2 analytically ! ! D8 D(14,1,4,5) -107.5714 calculate D2E/DX2 analytically ! ! D9 D(14,1,4,9) 61.7112 calculate D2E/DX2 analytically ! ! D10 D(2,1,14,11) 68.6316 calculate D2E/DX2 analytically ! ! D11 D(2,1,14,15) -168.3727 calculate D2E/DX2 analytically ! ! D12 D(2,1,14,16) -54.2675 calculate D2E/DX2 analytically ! ! D13 D(3,1,14,11) -178.5804 calculate D2E/DX2 analytically ! ! D14 D(3,1,14,15) -55.5848 calculate D2E/DX2 analytically ! ! D15 D(3,1,14,16) 58.5204 calculate D2E/DX2 analytically ! ! D16 D(4,1,14,11) -53.3877 calculate D2E/DX2 analytically ! ! D17 D(4,1,14,15) 69.608 calculate D2E/DX2 analytically ! ! D18 D(4,1,14,16) -176.2868 calculate D2E/DX2 analytically ! ! D19 D(1,2,16,14) -52.1067 calculate D2E/DX2 analytically ! ! D20 D(1,4,9,6) 0.8048 calculate D2E/DX2 analytically ! ! D21 D(1,4,9,10) -169.6462 calculate D2E/DX2 analytically ! ! D22 D(5,4,9,6) 170.4478 calculate D2E/DX2 analytically ! ! D23 D(5,4,9,10) -0.0032 calculate D2E/DX2 analytically ! ! D24 D(7,6,8,12) 78.6455 calculate D2E/DX2 analytically ! ! D25 D(9,6,8,12) -115.7245 calculate D2E/DX2 analytically ! ! D26 D(11,6,8,12) -22.4379 calculate D2E/DX2 analytically ! ! D27 D(7,6,9,4) -169.883 calculate D2E/DX2 analytically ! ! D28 D(7,6,9,10) 0.2238 calculate D2E/DX2 analytically ! ! D29 D(8,6,9,4) 25.7039 calculate D2E/DX2 analytically ! ! D30 D(8,6,9,10) -164.1893 calculate D2E/DX2 analytically ! ! D31 D(11,6,9,4) -58.6727 calculate D2E/DX2 analytically ! ! D32 D(11,6,9,10) 111.4341 calculate D2E/DX2 analytically ! ! D33 D(7,6,11,12) -60.7044 calculate D2E/DX2 analytically ! ! D34 D(7,6,11,13) 54.0697 calculate D2E/DX2 analytically ! ! D35 D(7,6,11,14) 176.4183 calculate D2E/DX2 analytically ! ! D36 D(8,6,11,12) 51.2873 calculate D2E/DX2 analytically ! ! D37 D(8,6,11,13) 166.0614 calculate D2E/DX2 analytically ! ! D38 D(8,6,11,14) -71.59 calculate D2E/DX2 analytically ! ! D39 D(9,6,11,12) 173.7446 calculate D2E/DX2 analytically ! ! D40 D(9,6,11,13) -71.4813 calculate D2E/DX2 analytically ! ! D41 D(9,6,11,14) 50.8673 calculate D2E/DX2 analytically ! ! D42 D(6,8,12,11) 51.9724 calculate D2E/DX2 analytically ! ! D43 D(6,11,12,8) -22.4379 calculate D2E/DX2 analytically ! ! D44 D(13,11,12,8) -105.5323 calculate D2E/DX2 analytically ! ! D45 D(14,11,12,8) 88.4807 calculate D2E/DX2 analytically ! ! D46 D(6,11,14,1) 1.2326 calculate D2E/DX2 analytically ! ! D47 D(6,11,14,15) -99.8414 calculate D2E/DX2 analytically ! ! D48 D(6,11,14,16) 101.4256 calculate D2E/DX2 analytically ! ! D49 D(12,11,14,1) -96.8183 calculate D2E/DX2 analytically ! ! D50 D(12,11,14,15) 162.1076 calculate D2E/DX2 analytically ! ! D51 D(12,11,14,16) 3.3747 calculate D2E/DX2 analytically ! ! D52 D(13,11,14,1) 98.2622 calculate D2E/DX2 analytically ! ! D53 D(13,11,14,15) -2.8118 calculate D2E/DX2 analytically ! ! D54 D(13,11,14,16) -161.5448 calculate D2E/DX2 analytically ! ! D55 D(1,14,16,2) 23.7238 calculate D2E/DX2 analytically ! ! D56 D(11,14,16,2) -88.5363 calculate D2E/DX2 analytically ! ! D57 D(15,14,16,2) 111.2976 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 0.049426 1.441774 0.523897 2 1 0 0.266100 0.953646 1.470188 3 1 0 0.477517 2.433678 0.446530 4 6 0 -0.976102 1.045481 -0.283121 5 1 0 -1.363686 1.706512 -1.057759 6 6 0 -0.854047 -1.256423 0.503491 7 1 0 -1.067732 -2.310097 0.390778 8 1 0 -0.359325 -1.016685 1.437837 9 6 0 -1.423427 -0.316986 -0.296756 10 1 0 -2.123342 -0.603161 -1.082519 11 6 0 1.243520 -1.059969 -0.260151 12 1 0 1.516551 -1.744197 0.531225 13 1 0 0.869235 -1.540569 -1.154189 14 6 0 1.616866 0.249490 -0.248125 15 1 0 1.594664 0.850210 -1.150939 16 1 0 2.252602 0.650466 0.533441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086592 0.000000 3 H 1.083107 1.811924 0.000000 4 C 1.363831 2.150719 2.138338 0.000000 5 H 2.137430 3.100569 2.486299 1.089609 0.000000 6 C 2.845513 2.659631 3.923411 2.435656 3.387657 7 H 3.916925 3.687310 4.989419 3.423805 4.280070 8 H 2.654503 2.067464 3.686190 2.755837 3.827864 9 C 2.436392 2.755195 3.425232 1.434086 2.162692 10 H 3.388695 3.827453 4.280753 2.161763 2.431518 11 C 2.880852 2.829146 3.645782 3.059439 3.884214 12 H 3.507552 3.118275 4.305973 3.828679 4.767392 13 H 3.518868 3.670454 4.302370 3.294189 3.941925 14 C 2.115284 2.296302 2.559558 2.712620 3.414983 15 H 2.354312 2.940423 2.511433 2.720308 3.081196 16 H 2.340992 2.217116 2.517603 3.353705 4.089583 6 7 8 9 10 6 C 0.000000 7 H 1.081015 0.000000 8 H 1.084079 1.808615 0.000000 9 C 1.359092 2.138157 2.151907 0.000000 10 H 2.133844 2.489688 3.104022 1.090505 0.000000 11 C 2.240877 2.707104 2.335412 2.768749 3.495815 12 H 2.420419 2.649243 2.206837 3.371343 4.141854 13 H 2.407975 2.594405 2.915890 2.736539 3.136780 14 C 2.989667 3.763874 2.889809 3.092999 3.925861 15 H 3.629218 4.410531 3.742343 3.346767 3.992560 16 H 3.645324 4.450832 3.227923 3.890807 4.830300 11 12 13 14 15 11 C 0.000000 12 H 1.081198 0.000000 13 H 1.081836 1.816894 0.000000 14 C 1.361696 2.142951 2.141078 0.000000 15 H 2.136724 3.093012 2.498416 1.084634 0.000000 16 H 2.138603 2.505232 3.092318 1.084337 1.819317 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 0.049425 1.441774 0.523897 2 1 0 0.266099 0.953646 1.470188 3 1 0 0.477515 2.433678 0.446530 4 6 0 -0.976103 1.045480 -0.283121 5 1 0 -1.363688 1.706511 -1.057759 6 6 0 -0.854046 -1.256424 0.503491 7 1 0 -1.067730 -2.310098 0.390778 8 1 0 -0.359324 -1.016685 1.437837 9 6 0 -1.423427 -0.316988 -0.296756 10 1 0 -2.123341 -0.603163 -1.082519 11 6 0 1.243521 -1.059968 -0.260151 12 1 0 1.516553 -1.744196 0.531225 13 1 0 0.869237 -1.540568 -1.154189 14 6 0 1.616866 0.249492 -0.248125 15 1 0 1.594663 0.850212 -1.150939 16 1 0 2.252601 0.650468 0.533441 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3782012 3.7867087 2.4193216 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.093398825813 2.724557895343 0.990021728597 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 0.502854286462 1.802130075041 2.778252560612 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 0.902371664551 4.598985630308 0.843819286874 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 -1.844567472209 1.975670680962 -0.535021275712 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 -2.576996359380 3.224837489507 -1.998874947838 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 -1.613912513718 -2.374297228052 0.951459977130 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 -2.017716612189 -4.365452933125 0.738463275514 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 17 - 17 -0.679023883735 -1.921257111169 2.717118030487 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 C9 Shell 9 SP 6 bf 18 - 21 -2.689886589380 -0.599019676043 -0.560787691534 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 H10 Shell 10 S 6 bf 22 - 22 -4.012533704272 -1.139813400728 -2.045664566888 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 2.349914283128 -2.003048928720 -0.491614266439 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 2.865869417296 -3.296051935092 1.003869641699 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 1.642619063509 -2.911252029363 -2.181101238832 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 3.055433452852 0.471470682889 -0.468888419965 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 3.013476595774 1.606666922656 -2.174959628900 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 4.256799613061 1.229206733694 1.008057274810 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 143.8023680606 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.110627703849 A.U. after 15 cycles NFock= 14 Conv=0.96D-08 -V/T= 1.0053 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=1.66D-02 Max=1.15D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.82D-03 Max=3.19D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.01D-04 Max=5.56D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=9.53D-05 Max=8.93D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.55D-05 Max=1.11D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.80D-06 Max=2.08D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.95D-07 Max=4.77D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=1.03D-07 Max=8.53D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 9 RMS=1.83D-08 Max=1.52D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.78D-09 Max=1.58D-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 -- -1.05926 -0.95706 -0.93148 -0.80535 -0.75242 Alpha occ. eigenvalues -- -0.65931 -0.62040 -0.58883 -0.53510 -0.51532 Alpha occ. eigenvalues -- -0.50531 -0.46108 -0.45713 -0.43955 -0.42885 Alpha occ. eigenvalues -- -0.33860 -0.32532 Alpha virt. eigenvalues -- 0.01512 0.03719 0.09449 0.17876 0.19498 Alpha virt. eigenvalues -- 0.20979 0.21412 0.21672 0.21958 0.22254 Alpha virt. eigenvalues -- 0.22865 0.23635 0.23666 0.23913 0.24571 Alpha virt. eigenvalues -- 0.24612 0.24918 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05926 -0.95706 -0.93148 -0.80535 -0.75242 1 1 C 1S 0.36224 -0.03332 0.47544 0.35569 -0.04868 2 1PX -0.06699 0.11700 -0.06927 0.09480 0.16219 3 1PY -0.08125 0.00597 0.02666 0.05967 -0.02132 4 1PZ -0.06199 0.02941 -0.06629 0.12671 0.04706 5 2 H 1S 0.16767 0.01547 0.16908 0.23336 0.02843 6 3 H 1S 0.12679 0.01087 0.22313 0.21288 0.00824 7 4 C 1S 0.42009 -0.25615 0.32724 -0.28608 -0.16702 8 1PX 0.06916 0.05064 0.13770 0.20144 -0.02895 9 1PY -0.08360 0.07703 0.16245 0.14025 -0.11589 10 1PZ 0.06257 -0.00546 0.07054 0.18175 -0.02290 11 5 H 1S 0.13930 -0.10191 0.14905 -0.19607 -0.10201 12 6 C 1S 0.34074 -0.17525 -0.45470 0.36866 0.01705 13 1PX -0.00799 0.09346 0.04285 0.03467 -0.14093 14 1PY 0.10842 -0.07613 -0.00793 -0.10235 0.06883 15 1PZ -0.05865 0.05090 0.05980 0.11753 -0.07010 16 7 H 1S 0.11609 -0.05592 -0.21679 0.21751 -0.01640 17 8 H 1S 0.15920 -0.03618 -0.17132 0.23476 -0.06262 18 9 C 1S 0.41288 -0.33893 -0.26175 -0.26822 0.18769 19 1PX 0.10147 -0.01177 -0.01479 0.07529 -0.06049 20 1PY 0.03201 -0.02876 0.22783 -0.24757 -0.09395 21 1PZ 0.06221 -0.02615 -0.06572 0.18074 -0.00834 22 10 H 1S 0.13632 -0.13880 -0.12052 -0.18652 0.12640 23 11 C 1S 0.27276 0.48752 -0.18685 -0.14034 -0.40671 24 1PX -0.02222 0.08136 0.03320 -0.06369 0.06116 25 1PY 0.07841 0.14238 0.04418 -0.05088 0.28133 26 1PZ 0.01254 -0.00211 -0.00656 0.05605 -0.00229 27 12 H 1S 0.11176 0.19313 -0.10611 -0.02463 -0.29271 28 13 H 1S 0.11698 0.17950 -0.10755 -0.06480 -0.27367 29 14 C 1S 0.28483 0.51917 0.02641 -0.10068 0.40872 30 1PX -0.06194 -0.00390 -0.00994 -0.02208 0.11238 31 1PY -0.04608 -0.14131 0.11147 0.10393 0.26261 32 1PZ 0.01301 -0.00291 0.01323 0.06209 -0.00151 33 15 H 1S 0.12307 0.20255 0.04561 -0.04222 0.27390 34 16 H 1S 0.11788 0.21612 0.04095 0.00176 0.29051 6 7 8 9 10 O O O O O Eigenvalues -- -0.65931 -0.62040 -0.58883 -0.53510 -0.51532 1 1 C 1S -0.24030 0.06825 -0.01524 -0.00429 0.04760 2 1PX -0.17832 0.08877 0.10739 0.25884 -0.03176 3 1PY -0.05551 0.34726 0.06717 -0.02516 -0.07885 4 1PZ -0.26165 -0.14446 0.15014 0.28685 0.18748 5 2 H 1S -0.24915 -0.14689 0.09743 0.22512 0.16081 6 3 H 1S -0.18355 0.27081 0.05673 0.04790 -0.05393 7 4 C 1S 0.27913 -0.00967 0.03332 -0.02204 0.00028 8 1PX -0.01480 -0.02348 -0.20440 -0.24667 -0.08491 9 1PY 0.18029 0.32534 0.03291 -0.21755 0.04132 10 1PZ -0.12542 -0.22217 -0.14615 -0.18302 -0.00228 11 5 H 1S 0.26143 0.23244 0.15015 0.05404 0.04466 12 6 C 1S 0.24403 0.05444 -0.00174 -0.00455 0.01624 13 1PX 0.11055 -0.13094 0.04914 0.23002 -0.02338 14 1PY -0.17499 -0.31718 -0.12825 -0.11492 -0.20282 15 1PZ 0.24253 -0.16418 0.15141 0.29416 0.12015 16 7 H 1S 0.19918 0.25564 0.06739 0.03068 0.14284 17 8 H 1S 0.23752 -0.15638 0.10530 0.23775 0.05088 18 9 C 1S -0.27746 0.00375 0.01655 -0.01243 -0.03187 19 1PX 0.11366 -0.21517 -0.16970 -0.06656 -0.17494 20 1PY 0.12159 -0.24921 0.10266 0.32081 0.03827 21 1PZ 0.11457 -0.23608 -0.13672 -0.17627 -0.12629 22 10 H 1S -0.25010 0.24597 0.13128 0.05927 0.12631 23 11 C 1S -0.14215 0.02851 -0.00473 -0.02365 0.00869 24 1PX 0.00643 -0.01885 0.16987 -0.17738 0.06089 25 1PY 0.10445 -0.08681 -0.09800 -0.16668 0.53912 26 1PZ 0.02548 -0.13689 0.43054 -0.21854 -0.05331 27 12 H 1S -0.08618 -0.01710 0.27920 -0.06385 -0.25932 28 13 H 1S -0.11351 0.12413 -0.24283 0.20590 -0.15549 29 14 C 1S 0.14826 0.00010 -0.00301 -0.02366 0.01740 30 1PX 0.05319 0.02101 0.19932 -0.05633 -0.24183 31 1PY 0.08277 0.07039 -0.01375 0.23730 -0.48508 32 1PZ -0.06345 -0.13433 0.43295 -0.20654 -0.03176 33 15 H 1S 0.13446 0.10625 -0.24337 0.19851 -0.17146 34 16 H 1S 0.06994 -0.03485 0.28331 -0.06043 -0.24107 11 12 13 14 15 O O O O O Eigenvalues -- -0.50531 -0.46108 -0.45713 -0.43955 -0.42885 1 1 C 1S -0.03972 -0.04517 -0.00646 0.00756 0.00304 2 1PX 0.21631 0.03242 0.32771 0.04482 -0.08800 3 1PY 0.43331 -0.07005 -0.08797 0.33542 0.08888 4 1PZ -0.03086 0.34817 -0.17976 -0.05981 -0.20956 5 2 H 1S -0.13142 0.23240 -0.03711 -0.17908 -0.16887 6 3 H 1S 0.33772 -0.08652 0.04583 0.27832 0.05191 7 4 C 1S -0.05914 0.07876 -0.01057 0.04806 -0.02124 8 1PX -0.17948 -0.27233 0.20340 -0.13360 0.12598 9 1PY 0.08463 0.13689 -0.19707 -0.39282 -0.01169 10 1PZ -0.21697 -0.14143 -0.33207 0.17871 0.12563 11 5 H 1S 0.16639 0.27283 0.02730 -0.23860 -0.13657 12 6 C 1S 0.05827 0.04329 0.00971 0.00630 -0.00328 13 1PX 0.05756 -0.18645 0.23990 -0.13011 0.12868 14 1PY 0.45350 0.01119 -0.10105 -0.29297 0.04407 15 1PZ 0.13557 -0.25627 -0.28732 -0.05409 0.21080 16 7 H 1S -0.31741 0.06707 0.07004 0.26691 -0.07589 17 8 H 1S 0.18942 -0.20923 -0.11285 -0.16309 0.17612 18 9 C 1S 0.05101 -0.06620 -0.03518 0.05065 0.01988 19 1PX 0.09766 0.16671 0.38373 0.11550 -0.11650 20 1PY -0.03814 -0.05954 0.01552 0.39600 0.02647 21 1PZ 0.20465 0.26461 -0.21918 0.16161 -0.13355 22 10 H 1S -0.11841 -0.26659 -0.09786 -0.21822 0.15564 23 11 C 1S 0.02092 0.00724 -0.01709 0.00958 -0.00335 24 1PX 0.02201 -0.03698 -0.28678 0.15451 -0.15735 25 1PY 0.16369 -0.00931 0.12930 0.03376 0.05332 26 1PZ 0.02246 -0.29035 0.12476 -0.04369 -0.38782 27 12 H 1S -0.05022 -0.17861 -0.05825 -0.01086 -0.29556 28 13 H 1S -0.07172 0.20714 -0.03769 -0.02025 0.28566 29 14 C 1S -0.01187 0.00023 -0.01795 0.00101 0.00303 30 1PX -0.06365 0.16547 -0.29206 0.12574 0.16267 31 1PY -0.15571 -0.03527 0.03076 -0.11634 -0.04890 32 1PZ -0.04608 0.19687 0.24308 -0.02297 0.39104 33 15 H 1S -0.03333 -0.15660 -0.13388 -0.03819 -0.29075 34 16 H 1S -0.09760 0.18896 0.00984 0.00868 0.29765 16 17 18 19 20 O O V V V Eigenvalues -- -0.33860 -0.32532 0.01512 0.03719 0.09449 1 1 C 1S 0.00281 0.07652 0.06269 0.02922 0.04660 2 1PX -0.22529 0.32016 0.40558 0.03891 0.32238 3 1PY 0.13045 -0.24363 -0.25321 -0.03876 -0.19713 4 1PZ 0.19970 -0.18513 -0.29182 -0.02587 -0.20207 5 2 H 1S 0.06179 0.07289 -0.03096 0.06092 -0.01321 6 3 H 1S 0.01554 -0.03090 -0.01042 0.00433 0.01950 7 4 C 1S -0.00552 -0.00548 0.00804 -0.01584 0.05354 8 1PX 0.06143 0.36534 -0.29910 0.23661 -0.30811 9 1PY 0.00004 -0.15457 0.14604 -0.06801 0.10166 10 1PZ -0.00935 -0.37191 0.27950 -0.19515 0.30211 11 5 H 1S -0.02078 0.03878 0.02391 0.01550 -0.00137 12 6 C 1S 0.06098 0.00192 0.05685 -0.00096 -0.03088 13 1PX 0.42379 -0.28569 0.46716 0.19594 -0.32960 14 1PY 0.01853 0.02362 -0.01963 -0.02283 0.02081 15 1PZ -0.19655 0.21307 -0.28263 -0.13227 0.17943 16 7 H 1S -0.03943 0.01075 -0.00518 0.00349 -0.01823 17 8 H 1S 0.07354 0.04740 0.00247 -0.05813 0.01355 18 9 C 1S -0.00385 -0.00265 0.00325 0.01688 -0.05021 19 1PX 0.39125 0.01426 -0.20778 -0.36206 0.30195 20 1PY -0.09499 -0.02035 0.01903 0.10033 -0.09820 21 1PZ -0.37476 0.02142 0.17757 0.30617 -0.28720 22 10 H 1S 0.04248 -0.02420 0.02751 -0.00112 0.00633 23 11 C 1S -0.06703 -0.01490 -0.03955 0.03507 0.03772 24 1PX 0.27077 0.47601 0.29770 -0.45993 -0.32624 25 1PY 0.00984 -0.10074 -0.04456 0.09065 0.05608 26 1PZ -0.07392 -0.20580 -0.12204 0.18466 0.13534 27 12 H 1S -0.03326 0.01315 -0.02784 -0.04027 0.00005 28 13 H 1S -0.06823 0.02489 -0.02510 -0.03162 -0.00132 29 14 C 1S -0.02637 -0.07857 -0.01623 -0.06730 -0.05468 30 1PX 0.43404 0.20816 0.00163 0.49316 0.33147 31 1PY -0.17272 -0.14556 -0.01626 -0.21035 -0.14380 32 1PZ -0.20263 -0.07694 -0.00700 -0.21575 -0.15080 33 15 H 1S 0.03145 -0.06739 -0.04476 0.02081 -0.00366 34 16 H 1S 0.01559 -0.04069 -0.05500 0.03007 -0.00607 21 22 23 24 25 V V V V V Eigenvalues -- 0.17876 0.19498 0.20979 0.21412 0.21672 1 1 C 1S -0.01936 -0.11395 -0.02750 0.04169 0.15911 2 1PX 0.16040 0.21138 0.02982 0.02597 -0.26564 3 1PY 0.16309 -0.02975 0.04334 0.02815 -0.37719 4 1PZ 0.01080 0.32191 -0.01053 0.03218 0.00726 5 2 H 1S 0.08099 -0.25418 0.03919 -0.04330 -0.24360 6 3 H 1S -0.24874 0.07100 -0.03150 -0.06210 0.31217 7 4 C 1S -0.19275 0.04494 0.03482 0.00511 -0.28205 8 1PX 0.21443 0.27931 0.01593 0.02139 -0.15720 9 1PY 0.54135 -0.06292 0.01939 -0.01992 -0.09040 10 1PZ 0.04043 0.29564 0.01186 0.01121 -0.11727 11 5 H 1S -0.08540 0.34064 -0.02177 0.02741 0.13036 12 6 C 1S 0.01685 -0.10453 -0.02481 -0.04331 0.12278 13 1PX -0.02821 0.17670 -0.00625 -0.00998 0.02918 14 1PY 0.20972 -0.10879 -0.04662 -0.02683 0.41316 15 1PZ 0.00635 0.29639 -0.01718 -0.02767 0.04631 16 7 H 1S 0.23996 0.05575 -0.02912 0.00059 0.30945 17 8 H 1S -0.08710 -0.23655 0.04086 0.06332 -0.24294 18 9 C 1S 0.20040 0.01905 0.02928 0.02684 -0.20420 19 1PX 0.16015 0.24027 -0.00045 -0.02157 -0.03062 20 1PY 0.55531 -0.12829 -0.02160 -0.02420 0.17654 21 1PZ -0.01902 0.29322 0.00720 -0.00153 -0.08855 22 10 H 1S 0.09216 0.34443 -0.02051 -0.04405 0.11277 23 11 C 1S 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0.02166 0.02602 -0.07531 14 1PY -0.12601 0.01081 -0.01135 -0.08672 15 1PZ -0.24974 0.02410 0.02218 -0.17335 16 7 H 1S -0.25472 -0.01319 -0.03181 0.11512 17 8 H 1S 0.18329 -0.06017 -0.04509 0.41772 18 9 C 1S -0.28659 -0.00761 0.00582 -0.03901 19 1PX 0.13832 -0.01545 0.00112 0.20410 20 1PY 0.24564 -0.00613 0.00438 -0.02031 21 1PZ 0.12030 -0.00661 0.01597 0.26532 22 10 H 1S 0.38281 -0.00716 0.00350 0.26800 23 11 C 1S -0.03589 -0.14308 -0.37843 0.11227 24 1PX 0.00750 -0.10274 0.13271 -0.01447 25 1PY 0.02948 0.22713 0.18770 -0.04130 26 1PZ -0.00317 -0.35035 0.30515 -0.00165 27 12 H 1S 0.03823 0.44881 0.11804 -0.10382 28 13 H 1S 0.03244 -0.11167 0.57645 -0.09918 29 14 C 1S -0.03741 -0.28890 -0.19423 -0.04229 30 1PX -0.00833 0.06126 -0.18296 0.01336 31 1PY -0.02226 -0.17471 -0.17977 0.00801 32 1PZ 0.00583 0.37763 -0.22630 -0.00435 33 15 H 1S 0.03498 0.54012 0.03593 0.02857 34 16 H 1S 0.03188 -0.02590 0.39735 0.03411 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12352 2 1PX 0.04228 0.99147 3 1PY 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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 0.86184 17 8 H 1S 0.00000 0.84755 18 9 C 1S 0.00000 0.00000 1.10136 19 1PX 0.00000 0.00000 0.00000 1.01562 20 1PY 0.00000 0.00000 0.00000 0.00000 0.97577 21 1PZ 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 1PZ 1.04195 22 10 H 1S 0.00000 0.86358 23 11 C 1S 0.00000 0.00000 1.11873 24 1PX 0.00000 0.00000 0.00000 1.02615 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02883 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 1.11842 27 12 H 1S 0.00000 0.86180 28 13 H 1S 0.00000 0.00000 0.85431 29 14 C 1S 0.00000 0.00000 0.00000 1.11749 30 1PX 0.00000 0.00000 0.00000 0.00000 1.02488 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 1.02256 32 1PZ 0.00000 1.11556 33 15 H 1S 0.00000 0.00000 0.85508 34 16 H 1S 0.00000 0.00000 0.00000 0.86142 Gross orbital populations: 1 1 1 C 1S 1.12352 2 1PX 0.99147 3 1PY 1.08716 4 1PZ 1.06560 5 2 H 1S 0.84852 6 3 H 1S 0.86362 7 4 C 1S 1.10230 8 1PX 0.99410 9 1PY 1.00792 10 1PZ 1.05181 11 5 H 1S 0.86213 12 6 C 1S 1.12341 13 1PX 1.01453 14 1PY 1.07903 15 1PZ 1.07201 16 7 H 1S 0.86184 17 8 H 1S 0.84755 18 9 C 1S 1.10136 19 1PX 1.01562 20 1PY 0.97577 21 1PZ 1.04195 22 10 H 1S 0.86358 23 11 C 1S 1.11873 24 1PX 1.02615 25 1PY 1.02883 26 1PZ 1.11842 27 12 H 1S 0.86180 28 13 H 1S 0.85431 29 14 C 1S 1.11749 30 1PX 1.02488 31 1PY 1.02256 32 1PZ 1.11556 33 15 H 1S 0.85508 34 16 H 1S 0.86142 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.267740 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.848518 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.863616 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.156122 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862133 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.288978 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 0.861843 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.847551 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.134692 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.863579 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.292123 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861796 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 H 0.000000 0.000000 0.000000 0.000000 9 C 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 0.854309 0.000000 0.000000 0.000000 14 C 0.000000 4.280494 0.000000 0.000000 15 H 0.000000 0.000000 0.855080 0.000000 16 H 0.000000 0.000000 0.000000 0.861425 Mulliken charges: 1 1 C -0.267740 2 H 0.151482 3 H 0.136384 4 C -0.156122 5 H 0.137867 6 C -0.288978 7 H 0.138157 8 H 0.152449 9 C -0.134692 10 H 0.136421 11 C -0.292123 12 H 0.138204 13 H 0.145691 14 C -0.280494 15 H 0.144920 16 H 0.138575 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.020125 4 C -0.018255 6 C 0.001628 9 C 0.001729 11 C -0.008228 14 C 0.003001 APT charges: 1 1 C -0.267740 2 H 0.151482 3 H 0.136384 4 C -0.156122 5 H 0.137867 6 C -0.288978 7 H 0.138157 8 H 0.152449 9 C -0.134692 10 H 0.136421 11 C -0.292123 12 H 0.138204 13 H 0.145691 14 C -0.280494 15 H 0.144920 16 H 0.138575 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.020125 4 C -0.018255 6 C 0.001628 9 C 0.001729 11 C -0.008228 14 C 0.003001 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3872 Y= -0.0304 Z= 0.1410 Tot= 0.4132 N-N= 1.438023680606D+02 E-N=-2.455952809212D+02 KE=-2.102742203367D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.059262 -1.075060 2 O -0.957060 -0.974072 3 O -0.931484 -0.943075 4 O -0.805351 -0.817010 5 O -0.752422 -0.778237 6 O -0.659311 -0.681166 7 O -0.620402 -0.612670 8 O -0.588828 -0.586365 9 O -0.535105 -0.501427 10 O -0.515322 -0.493458 11 O -0.505306 -0.502112 12 O -0.461084 -0.479318 13 O -0.457127 -0.450186 14 O -0.439549 -0.447404 15 O -0.428851 -0.458929 16 O -0.338602 -0.360939 17 O -0.325324 -0.352282 18 V 0.015118 -0.263059 19 V 0.037188 -0.251863 20 V 0.094492 -0.218983 21 V 0.178762 -0.174260 22 V 0.194976 -0.198379 23 V 0.209792 -0.237609 24 V 0.214116 -0.157827 25 V 0.216718 -0.200048 26 V 0.219585 -0.167701 27 V 0.222545 -0.243892 28 V 0.228653 -0.244147 29 V 0.236353 -0.230950 30 V 0.236656 -0.202659 31 V 0.239126 -0.204177 32 V 0.245708 -0.209519 33 V 0.246122 -0.218619 34 V 0.249184 -0.209388 Total kinetic energy from orbitals=-2.102742203367D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 44.117 3.374 56.973 10.979 -3.685 25.664 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 -0.015251905 0.011459844 0.007418202 2 1 0.000008567 0.000024874 0.000053057 3 1 0.000006877 0.000046767 0.000009563 4 6 0.000028848 0.000039096 0.000020003 5 1 0.000003221 -0.000011548 0.000019945 6 6 -0.013422682 -0.001233667 0.004918808 7 1 -0.000010215 -0.000006436 -0.000011861 8 1 -0.000000948 -0.000001695 -0.000022246 9 6 -0.000039028 0.000000886 -0.000017566 10 1 0.000023466 0.000001636 0.000013845 11 6 0.013450751 0.001157351 -0.004890430 12 1 -0.000003801 0.000035681 0.000004967 13 1 0.000007774 0.000031941 -0.000013176 14 6 0.015221064 -0.011505208 -0.007477115 15 1 0.000000244 -0.000029899 -0.000025150 16 1 -0.000022233 -0.000009625 -0.000000846 ------------------------------------------------------------------- Cartesian Forces: Max 0.015251905 RMS 0.005105179 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014847451 RMS 0.002068576 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 --- -0.02947 0.00168 0.00614 0.00712 0.00964 Eigenvalues --- 0.01131 0.01271 0.01671 0.01724 0.02012 Eigenvalues --- 0.02035 0.02349 0.02436 0.02565 0.02827 Eigenvalues --- 0.03117 0.03709 0.03782 0.04053 0.04129 Eigenvalues --- 0.04392 0.04925 0.05547 0.05669 0.08242 Eigenvalues --- 0.10718 0.10949 0.12287 0.22330 0.22457 Eigenvalues --- 0.24345 0.24770 0.26426 0.26923 0.26969 Eigenvalues --- 0.27260 0.27408 0.27734 0.39610 0.59114 Eigenvalues --- 0.59803 0.68013 Eigenvectors required to have negative eigenvalues: R4 R11 D5 D54 D50 1 0.53982 0.50046 0.18513 -0.18130 0.18071 D29 D4 D57 D30 D2 1 -0.16846 0.15477 -0.14504 -0.13957 -0.13461 RFO step: Lambda0=8.728761401D-03 Lambda=-2.88295679D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.771 Iteration 1 RMS(Cart)= 0.02395940 RMS(Int)= 0.00117131 Iteration 2 RMS(Cart)= 0.00085695 RMS(Int)= 0.00071807 Iteration 3 RMS(Cart)= 0.00000080 RMS(Int)= 0.00071807 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05336 0.00001 0.00000 0.00017 0.00037 2.05373 R2 2.04678 0.00004 0.00000 0.00081 0.00081 2.04759 R3 2.57727 0.00039 0.00000 0.02632 0.02647 2.60374 R4 3.99731 0.01485 0.00000 -0.09775 -0.09796 3.89935 R5 4.18974 0.00468 0.00000 0.08506 0.08504 4.27479 R6 2.05906 -0.00002 0.00000 -0.00089 -0.00089 2.05817 R7 2.71003 0.00111 0.00000 -0.03498 -0.03465 2.67537 R8 2.04282 0.00001 0.00000 0.00061 0.00061 2.04344 R9 2.04861 0.00021 0.00000 0.00040 0.00091 2.04952 R10 2.56831 0.00071 0.00000 0.02606 0.02624 2.59455 R11 4.23464 0.01124 0.00000 -0.17444 -0.17468 4.05997 R12 4.17032 0.00338 0.00000 0.07089 0.07094 4.24126 R13 2.06076 -0.00003 0.00000 -0.00088 -0.00088 2.05988 R14 2.04317 -0.00034 0.00000 0.00011 -0.00008 2.04309 R15 2.04437 -0.00001 0.00000 0.00070 0.00070 2.04508 R16 2.57323 -0.00112 0.00000 0.02976 0.02944 2.60267 R17 2.04966 0.00000 0.00000 0.00069 0.00069 2.05035 R18 2.04910 -0.00032 0.00000 -0.00026 -0.00040 2.04870 A1 1.97664 -0.00018 0.00000 -0.00265 -0.00390 1.97274 A2 2.13499 0.00053 0.00000 -0.01176 -0.01368 2.12131 A3 1.48758 -0.00263 0.00000 0.05751 0.05784 1.54542 A4 2.11887 0.00004 0.00000 -0.01251 -0.01296 2.10590 A5 1.76934 0.00013 0.00000 0.00762 0.00762 1.77695 A6 1.74919 0.00120 0.00000 0.01476 0.01501 1.76421 A7 1.44259 0.00299 0.00000 -0.05068 -0.05043 1.39216 A8 2.10816 -0.00006 0.00000 -0.00847 -0.00828 2.09988 A9 2.11325 0.00016 0.00000 -0.01081 -0.01122 2.10203 A10 2.04728 -0.00008 0.00000 0.01701 0.01717 2.06445 A11 1.97754 -0.00008 0.00000 0.00219 0.00210 1.97964 A12 2.12885 0.00009 0.00000 -0.01159 -0.01188 2.11697 A13 1.80796 -0.00041 0.00000 -0.02477 -0.02504 1.78292 A14 2.14815 0.00009 0.00000 -0.01183 -0.01561 2.13254 A15 1.41735 -0.00196 0.00000 0.07638 0.07703 1.49438 A16 1.70207 0.00172 0.00000 0.03180 0.03235 1.73442 A17 1.53172 0.00224 0.00000 -0.07678 -0.07593 1.45579 A18 2.11815 0.00043 0.00000 -0.01096 -0.01139 2.10676 A19 2.04471 -0.00013 0.00000 0.01686 0.01704 2.06175 A20 2.10803 -0.00025 0.00000 -0.00850 -0.00838 2.09965 A21 1.50221 -0.00140 0.00000 0.04047 0.04063 1.54284 A22 1.48954 0.00099 0.00000 0.06085 0.06157 1.55110 A23 1.91552 -0.00045 0.00000 -0.00078 -0.00107 1.91446 A24 1.99447 0.00008 0.00000 0.00453 0.00127 1.99574 A25 2.13278 0.00082 0.00000 -0.01333 -0.01385 2.11893 A26 2.12864 -0.00068 0.00000 -0.01539 -0.01712 2.11152 A27 1.44790 0.00175 0.00000 -0.03628 -0.03641 1.41149 A28 1.91993 -0.00075 0.00000 0.00342 0.00324 1.92317 A29 1.54724 0.00108 0.00000 0.05149 0.05204 1.59928 A30 1.53374 -0.00167 0.00000 0.03490 0.03516 1.56889 A31 2.11722 -0.00062 0.00000 -0.01716 -0.01861 2.09861 A32 2.12083 0.00102 0.00000 -0.01265 -0.01330 2.10753 A33 1.99012 0.00008 0.00000 -0.00083 -0.00314 1.98699 A34 1.39976 0.00210 0.00000 -0.02715 -0.02749 1.37226 D1 -1.33982 0.00001 0.00000 -0.03777 -0.03774 -1.37757 D2 2.14094 -0.00119 0.00000 0.04814 0.04801 2.18895 D3 0.41154 -0.00096 0.00000 -0.00522 -0.00498 0.40656 D4 2.82076 0.00115 0.00000 -0.08981 -0.08964 2.73112 D5 -0.50788 0.00131 0.00000 -0.10249 -0.10202 -0.60990 D6 0.04544 -0.00011 0.00000 0.00110 0.00085 0.04629 D7 2.99998 0.00005 0.00000 -0.01158 -0.01152 2.98845 D8 -1.87748 -0.00115 0.00000 -0.01373 -0.01379 -1.89126 D9 1.07706 -0.00098 0.00000 -0.02642 -0.02616 1.05090 D10 1.19785 0.00095 0.00000 0.00038 0.00069 1.19854 D11 -2.93866 0.00057 0.00000 0.00404 0.00396 -2.93470 D12 -0.94715 0.00067 0.00000 -0.00090 -0.00044 -0.94759 D13 -3.11682 0.00028 0.00000 0.00816 0.00849 -3.10833 D14 -0.97014 -0.00010 0.00000 0.01183 0.01176 -0.95838 D15 1.02137 0.00000 0.00000 0.00688 0.00735 1.02873 D16 -0.93179 0.00082 0.00000 0.00288 0.00298 -0.92881 D17 1.21489 0.00044 0.00000 0.00655 0.00625 1.22114 D18 -3.07678 0.00054 0.00000 0.00161 0.00185 -3.07494 D19 -0.90943 -0.00139 0.00000 0.03443 0.03450 -0.87494 D20 0.01405 -0.00004 0.00000 0.00147 0.00130 0.01535 D21 -2.96088 -0.00038 0.00000 0.01967 0.01950 -2.94138 D22 2.97488 0.00013 0.00000 -0.01330 -0.01339 2.96149 D23 -0.00006 -0.00022 0.00000 0.00490 0.00481 0.00476 D24 1.37262 -0.00057 0.00000 0.00491 0.00520 1.37782 D25 -2.01977 -0.00013 0.00000 -0.08779 -0.08760 -2.10737 D26 -0.39162 0.00067 0.00000 0.00089 0.00040 -0.39122 D27 -2.96502 -0.00067 0.00000 0.01449 0.01441 -2.95061 D28 0.00391 -0.00029 0.00000 -0.00199 -0.00179 0.00211 D29 0.44862 -0.00113 0.00000 0.11315 0.11250 0.56111 D30 -2.86564 -0.00075 0.00000 0.09666 0.09630 -2.76935 D31 -1.02403 0.00010 0.00000 0.00225 0.00186 -1.02217 D32 1.94489 0.00048 0.00000 -0.01423 -0.01434 1.93056 D33 -1.05949 -0.00012 0.00000 -0.00788 -0.00806 -1.06755 D34 0.94369 0.00002 0.00000 -0.01511 -0.01463 0.92906 D35 3.07908 -0.00039 0.00000 -0.00896 -0.00904 3.07004 D36 0.89513 -0.00057 0.00000 0.01123 0.01023 0.90536 D37 2.89832 -0.00043 0.00000 0.00399 0.00365 2.90197 D38 -1.24948 -0.00084 0.00000 0.01014 0.00924 -1.24024 D39 3.03241 -0.00076 0.00000 0.00052 0.00094 3.03336 D40 -1.24758 -0.00062 0.00000 -0.00672 -0.00563 -1.25322 D41 0.88780 -0.00103 0.00000 -0.00057 -0.00004 0.88776 D42 0.90709 0.00088 0.00000 -0.03467 -0.03572 0.87137 D43 -0.39162 0.00069 0.00000 -0.00351 -0.00238 -0.39400 D44 -1.84189 0.00026 0.00000 -0.08884 -0.08863 -1.93051 D45 1.54428 -0.00062 0.00000 0.01955 0.01999 1.56427 D46 0.02151 -0.00002 0.00000 0.00044 0.00038 0.02189 D47 -1.74256 -0.00057 0.00000 -0.05885 -0.05851 -1.80107 D48 1.77021 -0.00216 0.00000 0.04096 0.04064 1.81085 D49 -1.68980 0.00169 0.00000 -0.04421 -0.04386 -1.73366 D50 2.82931 0.00114 0.00000 -0.10350 -0.10275 2.72656 D51 0.05890 -0.00045 0.00000 -0.00368 -0.00360 0.05530 D52 1.71500 0.00062 0.00000 0.06969 0.06933 1.78433 D53 -0.04908 0.00007 0.00000 0.01040 0.01044 -0.03863 D54 -2.81949 -0.00152 0.00000 0.11021 0.10959 -2.70990 D55 0.41406 -0.00096 0.00000 -0.00443 -0.00494 0.40912 D56 -1.54525 0.00080 0.00000 -0.02844 -0.02845 -1.57370 D57 1.94251 -0.00053 0.00000 0.06769 0.06771 2.01022 Item Value Threshold Converged? Maximum Force 0.014847 0.000450 NO RMS Force 0.002069 0.000300 NO Maximum Displacement 0.114937 0.001800 NO RMS Displacement 0.024044 0.001200 NO Predicted change in Energy= 3.275338D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.065373 1.430093 0.517840 2 1 0 0.236425 0.977285 1.490881 3 1 0 0.489922 2.423285 0.431951 4 6 0 -0.989463 1.045414 -0.280776 5 1 0 -1.380776 1.722733 -1.038624 6 6 0 -0.809090 -1.245453 0.489979 7 1 0 -1.006910 -2.300602 0.360259 8 1 0 -0.386679 -1.001881 1.458748 9 6 0 -1.420753 -0.302917 -0.299041 10 1 0 -2.123602 -0.607202 -1.074672 11 6 0 1.201022 -1.068101 -0.247450 12 1 0 1.514185 -1.751081 0.529960 13 1 0 0.884654 -1.549632 -1.163536 14 6 0 1.583919 0.254840 -0.237545 15 1 0 1.607012 0.823972 -1.161006 16 1 0 2.253580 0.632416 0.526861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086786 0.000000 3 H 1.083536 1.810114 0.000000 4 C 1.377840 2.155508 2.143616 0.000000 5 H 2.144659 3.093450 2.480499 1.089138 0.000000 6 C 2.814962 2.652446 3.892357 2.423772 3.387268 7 H 3.884933 3.683575 4.955881 3.406912 4.275965 8 H 2.646537 2.075184 3.681645 2.753309 3.827352 9 C 2.424703 2.754810 3.408402 1.415747 2.156813 10 H 3.387960 3.829150 4.276012 2.155848 2.445749 11 C 2.848919 2.852340 3.627262 3.044057 3.883348 12 H 3.495579 3.162281 4.299309 3.840043 4.786297 13 H 3.518097 3.721752 4.299472 3.320518 3.981978 14 C 2.063446 2.307623 2.519367 2.692429 3.403800 15 H 2.358507 2.989066 2.518572 2.750550 3.122439 16 H 2.329082 2.262119 2.515295 3.367518 4.104641 6 7 8 9 10 6 C 0.000000 7 H 1.081341 0.000000 8 H 1.084561 1.810536 0.000000 9 C 1.372975 2.143989 2.155848 0.000000 10 H 2.140897 2.484679 3.096916 1.090041 0.000000 11 C 2.148442 2.600640 2.331586 2.731643 3.456855 12 H 2.377995 2.585864 2.244378 3.376134 4.137245 13 H 2.386505 2.542424 2.965248 2.759810 3.153676 14 C 2.916619 3.687824 2.887909 3.056621 3.897385 15 H 3.584106 4.348539 3.764526 3.343684 3.996648 16 H 3.592729 4.388752 3.241961 3.880423 4.822996 11 12 13 14 15 11 C 0.000000 12 H 1.081157 0.000000 13 H 1.082208 1.817917 0.000000 14 C 1.377273 2.148871 2.145356 0.000000 15 H 2.139942 3.082025 2.481089 1.084999 0.000000 16 H 2.144574 2.495551 3.081029 1.084125 1.817592 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 -0.067844 1.430599 0.512890 2 1 0 0.155364 1.000262 1.485563 3 1 0 0.256451 2.460324 0.420428 4 6 0 -1.086843 0.941445 -0.275027 5 1 0 -1.549370 1.574384 -1.031121 6 6 0 -0.675824 -1.317893 0.500295 7 1 0 -0.770312 -2.387817 0.375259 8 1 0 -0.270834 -1.030575 1.464506 9 6 0 -1.383923 -0.442741 -0.285685 10 1 0 -2.060331 -0.817285 -1.054045 11 6 0 1.300624 -0.946919 -0.255905 12 1 0 1.686109 -1.593085 0.520477 13 1 0 1.024968 -1.460457 -1.167754 14 6 0 1.551963 0.407224 -0.253097 15 1 0 1.510982 0.972542 -1.178278 16 1 0 2.188056 0.851410 0.504142 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4232048 3.8800116 2.4647569 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 144.2216780002 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: "H:\3rd Year\Computational_Transition_States\Exercise 1\DA_butadiene_ethene\SUCCESS\BUTADIENE_ETHENE_transitionstate_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998801 0.001448 -0.004745 -0.048702 Ang= 5.61 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.113095526813 A.U. after 15 cycles NFock= 14 Conv=0.66D-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 0.001454803 0.002967005 0.003152384 2 1 -0.000273322 0.000028816 0.000448052 3 1 0.000027779 0.000087604 -0.000000117 4 6 -0.003688126 -0.004583268 -0.002926175 5 1 -0.000341198 0.000067155 0.000220037 6 6 0.002400400 -0.003303342 0.002221901 7 1 -0.000353008 -0.000133744 0.000227265 8 1 -0.000526542 0.000012762 0.000650235 9 6 -0.000870855 0.006130554 -0.003065209 10 1 -0.000325919 0.000163249 0.000233941 11 6 -0.002480893 -0.004846449 0.000114867 12 1 0.000880424 -0.000347736 0.000039527 13 1 0.000290880 -0.000253750 -0.000361024 14 6 0.003152016 0.003905389 -0.000953326 15 1 0.000034262 0.000238997 -0.000112003 16 1 0.000619299 -0.000133243 0.000109645 ------------------------------------------------------------------- Cartesian Forces: Max 0.006130554 RMS 0.002001697 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005408026 RMS 0.000909484 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 --- -0.05140 0.00169 0.00656 0.00714 0.00963 Eigenvalues --- 0.01138 0.01328 0.01685 0.01748 0.02014 Eigenvalues --- 0.02078 0.02344 0.02477 0.02566 0.02822 Eigenvalues --- 0.03122 0.03704 0.03816 0.04061 0.04162 Eigenvalues --- 0.04379 0.04940 0.05552 0.05819 0.08260 Eigenvalues --- 0.10711 0.10946 0.12283 0.22325 0.22448 Eigenvalues --- 0.24327 0.24740 0.26423 0.26922 0.26968 Eigenvalues --- 0.27254 0.27404 0.27731 0.39357 0.59104 Eigenvalues --- 0.59793 0.67642 Eigenvectors required to have negative eigenvalues: R4 R11 D54 D50 D5 1 0.53036 0.51900 -0.17576 0.17335 0.16916 D29 D4 D30 D57 D44 1 -0.16329 0.15004 -0.14352 -0.13236 0.12674 RFO step: Lambda0=8.716819512D-06 Lambda=-3.72095886D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00935126 RMS(Int)= 0.00009582 Iteration 2 RMS(Cart)= 0.00007331 RMS(Int)= 0.00004942 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004942 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05373 0.00020 0.00000 -0.00104 -0.00105 2.05268 R2 2.04759 0.00009 0.00000 -0.00198 -0.00198 2.04561 R3 2.60374 0.00457 0.00000 0.00607 0.00612 2.60986 R4 3.89935 0.00144 0.00000 0.05660 0.05662 3.95597 R5 4.27479 0.00092 0.00000 0.02761 0.02764 4.30243 R6 2.05817 0.00001 0.00000 0.00066 0.00066 2.05883 R7 2.67537 -0.00266 0.00000 -0.00961 -0.00956 2.66582 R8 2.04344 0.00017 0.00000 0.00015 0.00015 2.04359 R9 2.04952 0.00025 0.00000 0.00054 0.00054 2.05006 R10 2.59455 0.00511 0.00000 0.00981 0.00981 2.60436 R11 4.05997 0.00018 0.00000 -0.02627 -0.02634 4.03363 R12 4.24126 0.00055 0.00000 0.04895 0.04896 4.29022 R13 2.05988 0.00000 0.00000 -0.00014 -0.00014 2.05974 R14 2.04309 0.00039 0.00000 0.00139 0.00139 2.04448 R15 2.04508 0.00033 0.00000 0.00079 0.00079 2.04587 R16 2.60267 0.00541 0.00000 0.00815 0.00810 2.61076 R17 2.05035 0.00022 0.00000 -0.00171 -0.00171 2.04864 R18 2.04870 0.00029 0.00000 -0.00090 -0.00096 2.04774 A1 1.97274 -0.00006 0.00000 0.00407 0.00406 1.97680 A2 2.12131 -0.00003 0.00000 0.00146 0.00129 2.12259 A3 1.54542 -0.00021 0.00000 -0.01028 -0.01030 1.53512 A4 2.10590 0.00017 0.00000 0.00289 0.00286 2.10876 A5 1.77695 0.00008 0.00000 0.00501 0.00503 1.78198 A6 1.76421 -0.00008 0.00000 -0.01370 -0.01368 1.75053 A7 1.39216 0.00028 0.00000 0.01442 0.01445 1.40661 A8 2.09988 -0.00005 0.00000 -0.00329 -0.00336 2.09652 A9 2.10203 0.00038 0.00000 0.00429 0.00433 2.10636 A10 2.06445 -0.00027 0.00000 0.00164 0.00157 2.06602 A11 1.97964 -0.00010 0.00000 0.00038 0.00030 1.97994 A12 2.11697 0.00011 0.00000 -0.00341 -0.00344 2.11354 A13 1.78292 0.00007 0.00000 0.00057 0.00056 1.78348 A14 2.13254 -0.00011 0.00000 -0.00411 -0.00425 2.12829 A15 1.49438 0.00009 0.00000 0.01808 0.01810 1.51248 A16 1.73442 0.00010 0.00000 0.00247 0.00248 1.73690 A17 1.45579 -0.00002 0.00000 -0.01957 -0.01954 1.43625 A18 2.10676 0.00035 0.00000 0.00154 0.00155 2.10831 A19 2.06175 -0.00024 0.00000 0.00284 0.00282 2.06457 A20 2.09965 -0.00005 0.00000 -0.00300 -0.00302 2.09663 A21 1.54284 0.00012 0.00000 0.01572 0.01578 1.55862 A22 1.55110 0.00024 0.00000 0.00928 0.00932 1.56042 A23 1.91446 -0.00019 0.00000 0.00159 0.00154 1.91600 A24 1.99574 0.00002 0.00000 -0.00067 -0.00088 1.99487 A25 2.11893 0.00007 0.00000 -0.00593 -0.00601 2.11292 A26 2.11152 -0.00014 0.00000 -0.00269 -0.00278 2.10874 A27 1.41149 -0.00009 0.00000 -0.01698 -0.01701 1.39449 A28 1.92317 -0.00035 0.00000 -0.00283 -0.00285 1.92032 A29 1.59928 0.00011 0.00000 -0.01763 -0.01759 1.58169 A30 1.56889 0.00001 0.00000 0.00157 0.00157 1.57046 A31 2.09861 -0.00002 0.00000 0.00468 0.00456 2.10317 A32 2.10753 0.00015 0.00000 -0.00039 -0.00039 2.10714 A33 1.98699 -0.00001 0.00000 0.00424 0.00418 1.99117 A34 1.37226 0.00004 0.00000 0.00322 0.00319 1.37545 D1 -1.37757 -0.00008 0.00000 -0.00800 -0.00792 -1.38549 D2 2.18895 -0.00032 0.00000 -0.02908 -0.02901 2.15994 D3 0.40656 -0.00009 0.00000 -0.00669 -0.00663 0.39993 D4 2.73112 -0.00001 0.00000 0.00142 0.00144 2.73256 D5 -0.60990 0.00032 0.00000 0.01711 0.01714 -0.59277 D6 0.04629 -0.00021 0.00000 -0.02148 -0.02146 0.02483 D7 2.98845 0.00013 0.00000 -0.00579 -0.00577 2.98269 D8 -1.89126 -0.00032 0.00000 -0.01924 -0.01923 -1.91049 D9 1.05090 0.00001 0.00000 -0.00354 -0.00354 1.04736 D10 1.19854 0.00022 0.00000 0.00801 0.00803 1.20657 D11 -2.93470 0.00014 0.00000 0.00430 0.00437 -2.93032 D12 -0.94759 0.00013 0.00000 0.00841 0.00845 -0.93913 D13 -3.10833 0.00011 0.00000 0.01026 0.01024 -3.09809 D14 -0.95838 0.00004 0.00000 0.00656 0.00658 -0.95180 D15 1.02873 0.00003 0.00000 0.01067 0.01066 1.03939 D16 -0.92881 0.00030 0.00000 0.00998 0.00992 -0.91889 D17 1.22114 0.00022 0.00000 0.00628 0.00626 1.22740 D18 -3.07494 0.00021 0.00000 0.01039 0.01034 -3.06459 D19 -0.87494 0.00001 0.00000 0.00179 0.00192 -0.87301 D20 0.01535 -0.00006 0.00000 -0.00805 -0.00805 0.00730 D21 -2.94138 -0.00044 0.00000 -0.01614 -0.01617 -2.95755 D22 2.96149 0.00029 0.00000 0.00677 0.00681 2.96830 D23 0.00476 -0.00008 0.00000 -0.00133 -0.00131 0.00345 D24 1.37782 0.00013 0.00000 0.00786 0.00790 1.38573 D25 -2.10737 -0.00017 0.00000 -0.01463 -0.01457 -2.12194 D26 -0.39122 0.00001 0.00000 -0.00047 -0.00047 -0.39169 D27 -2.95061 -0.00047 0.00000 -0.01211 -0.01208 -2.96269 D28 0.00211 -0.00010 0.00000 -0.00321 -0.00319 -0.00108 D29 0.56111 -0.00010 0.00000 0.01141 0.01139 0.57250 D30 -2.76935 0.00026 0.00000 0.02031 0.02028 -2.74907 D31 -1.02217 -0.00026 0.00000 -0.01103 -0.01102 -1.03319 D32 1.93056 0.00010 0.00000 -0.00213 -0.00213 1.92843 D33 -1.06755 -0.00004 0.00000 0.00781 0.00779 -1.05976 D34 0.92906 -0.00003 0.00000 0.00623 0.00624 0.93531 D35 3.07004 -0.00012 0.00000 0.00748 0.00744 3.07748 D36 0.90536 -0.00012 0.00000 0.01185 0.01184 0.91719 D37 2.90197 -0.00012 0.00000 0.01027 0.01029 2.91226 D38 -1.24024 -0.00021 0.00000 0.01152 0.01148 -1.22876 D39 3.03336 -0.00022 0.00000 0.01036 0.01037 3.04373 D40 -1.25322 -0.00022 0.00000 0.00878 0.00882 -1.24439 D41 0.88776 -0.00031 0.00000 0.01003 0.01002 0.89778 D42 0.87137 -0.00018 0.00000 -0.00226 -0.00230 0.86907 D43 -0.39400 0.00003 0.00000 -0.00089 -0.00086 -0.39486 D44 -1.93051 -0.00028 0.00000 -0.01824 -0.01826 -1.94878 D45 1.56427 -0.00010 0.00000 0.00990 0.00982 1.57410 D46 0.02189 -0.00004 0.00000 -0.01026 -0.01027 0.01162 D47 -1.80107 0.00008 0.00000 0.01167 0.01170 -1.78938 D48 1.81085 -0.00020 0.00000 -0.01042 -0.01045 1.80040 D49 -1.73366 -0.00009 0.00000 -0.02842 -0.02839 -1.76205 D50 2.72656 0.00003 0.00000 -0.00649 -0.00642 2.72014 D51 0.05530 -0.00025 0.00000 -0.02858 -0.02857 0.02673 D52 1.78433 0.00006 0.00000 0.00124 0.00120 1.78553 D53 -0.03863 0.00018 0.00000 0.02317 0.02317 -0.01547 D54 -2.70990 -0.00009 0.00000 0.00108 0.00102 -2.70888 D55 0.40912 -0.00010 0.00000 -0.00604 -0.00604 0.40308 D56 -1.57370 0.00028 0.00000 -0.00358 -0.00355 -1.57725 D57 2.01022 0.00003 0.00000 -0.02457 -0.02456 1.98566 Item Value Threshold Converged? Maximum Force 0.005408 0.000450 NO RMS Force 0.000909 0.000300 NO Maximum Displacement 0.032099 0.001800 NO RMS Displacement 0.009360 0.001200 NO Predicted change in Energy=-1.851028D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.054848 1.445497 0.522701 2 1 0 0.231376 0.989991 1.492883 3 1 0 0.476947 2.438287 0.433357 4 6 0 -0.992052 1.046349 -0.284800 5 1 0 -1.389566 1.724085 -1.039544 6 6 0 -0.798673 -1.243229 0.490229 7 1 0 -1.002612 -2.297755 0.364299 8 1 0 -0.389938 -0.996007 1.464246 9 6 0 -1.414694 -0.299419 -0.302920 10 1 0 -2.120254 -0.608967 -1.073892 11 6 0 1.196497 -1.078604 -0.250244 12 1 0 1.524130 -1.766870 0.517508 13 1 0 0.882217 -1.554485 -1.170486 14 6 0 1.592315 0.244973 -0.237101 15 1 0 1.607536 0.823893 -1.153547 16 1 0 2.260744 0.615430 0.531138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086232 0.000000 3 H 1.082489 1.811204 0.000000 4 C 1.381078 2.158729 2.147370 0.000000 5 H 2.145823 3.095082 2.482618 1.089487 0.000000 6 C 2.821134 2.655858 3.896665 2.424919 3.390327 7 H 3.892974 3.688590 4.962253 3.406534 4.277348 8 H 2.654295 2.081114 3.688983 2.755526 3.829768 9 C 2.426094 2.756271 3.408143 1.410690 2.153559 10 H 3.391312 3.830817 4.278201 2.153039 2.445039 11 C 2.876090 2.872113 3.654256 3.050634 3.894328 12 H 3.532437 3.197319 4.334399 3.858636 4.806330 13 H 3.542783 3.740519 4.321895 3.325908 3.990885 14 C 2.093409 2.323800 2.550331 2.706184 3.423931 15 H 2.367919 2.987473 2.530369 2.749921 3.131447 16 H 2.356917 2.276748 2.552312 3.381143 4.125642 6 7 8 9 10 6 C 0.000000 7 H 1.081423 0.000000 8 H 1.084846 1.811022 0.000000 9 C 1.378167 2.146704 2.158294 0.000000 10 H 2.143674 2.483851 3.096116 1.089969 0.000000 11 C 2.134503 2.588450 2.337322 2.725476 3.449607 12 H 2.381251 2.586453 2.270287 3.385735 4.141838 13 H 2.383326 2.541770 2.978605 2.757473 3.149311 14 C 2.908706 3.682498 2.892047 3.056598 3.900333 15 H 3.572790 4.342973 3.762284 3.334556 3.994477 16 H 3.579988 4.377668 3.239372 3.878330 4.823733 11 12 13 14 15 11 C 0.000000 12 H 1.081894 0.000000 13 H 1.082626 1.818374 0.000000 14 C 1.381557 2.149789 2.147905 0.000000 15 H 2.145788 3.084061 2.486575 1.084092 0.000000 16 H 2.147774 2.493619 3.082919 1.083617 1.818874 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 -0.227296 1.431003 0.512635 2 1 0 0.044162 1.027901 1.484087 3 1 0 -0.011807 2.487100 0.412609 4 6 0 -1.180423 0.824883 -0.282063 5 1 0 -1.710892 1.403659 -1.037445 6 6 0 -0.529288 -1.373914 0.506321 7 1 0 -0.520452 -2.448960 0.389397 8 1 0 -0.169992 -1.042145 1.474684 9 6 0 -1.327118 -0.578150 -0.287134 10 1 0 -1.963257 -1.028292 -1.049191 11 6 0 1.387213 -0.822190 -0.254422 12 1 0 1.851399 -1.425067 0.514711 13 1 0 1.166392 -1.358812 -1.168399 14 6 0 1.511994 0.553721 -0.253920 15 1 0 1.404342 1.116344 -1.174312 16 1 0 2.099610 1.056150 0.505355 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4014782 3.8676271 2.4564531 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 144.0639726273 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: "H:\3rd Year\Computational_Transition_States\Exercise 1\DA_butadiene_ethene\SUCCESS\BUTADIENE_ETHENE_transitionstate_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998708 0.002145 0.000354 -0.050766 Ang= 5.83 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112886147675 A.U. after 15 cycles NFock= 14 Conv=0.19D-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 -0.000506261 0.000186490 0.000266618 2 1 -0.000099643 0.000058427 -0.000006885 3 1 0.000060043 -0.000106269 -0.000095904 4 6 0.000134555 0.000386578 0.000118375 5 1 0.000001526 0.000023035 -0.000002627 6 6 0.001015523 -0.000388128 0.000047351 7 1 -0.000083489 -0.000054591 0.000062606 8 1 -0.000088215 0.000017668 0.000189694 9 6 -0.000466804 0.000169401 -0.000433786 10 1 -0.000027944 0.000003908 0.000010316 11 6 -0.000837784 -0.000282192 0.000148277 12 1 0.000149977 -0.000103735 0.000065144 13 1 0.000068989 -0.000026746 -0.000117307 14 6 0.000685531 0.000159767 -0.000253062 15 1 0.000055301 -0.000056055 0.000020938 16 1 -0.000061305 0.000012441 -0.000019748 ------------------------------------------------------------------- Cartesian Forces: Max 0.001015523 RMS 0.000277272 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000715070 RMS 0.000109192 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 --- -0.05128 0.00171 0.00600 0.00687 0.00864 Eigenvalues --- 0.01136 0.01292 0.01685 0.01742 0.01999 Eigenvalues --- 0.02070 0.02346 0.02480 0.02586 0.02791 Eigenvalues --- 0.03102 0.03699 0.03813 0.04059 0.04163 Eigenvalues --- 0.04374 0.04931 0.05551 0.05799 0.08250 Eigenvalues --- 0.10713 0.10947 0.12283 0.22325 0.22446 Eigenvalues --- 0.24328 0.24718 0.26423 0.26922 0.26968 Eigenvalues --- 0.27251 0.27401 0.27728 0.39365 0.59059 Eigenvalues --- 0.59767 0.67469 Eigenvectors required to have negative eigenvalues: R4 R11 D54 D50 D5 1 0.52474 0.52408 -0.17510 0.17377 0.16924 D29 D4 D30 D57 D44 1 -0.16437 0.14997 -0.14456 -0.13152 0.12838 RFO step: Lambda0=1.492386296D-07 Lambda=-5.06325835D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00817723 RMS(Int)= 0.00006716 Iteration 2 RMS(Cart)= 0.00005470 RMS(Int)= 0.00003367 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003367 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05268 -0.00006 0.00000 -0.00114 -0.00115 2.05154 R2 2.04561 -0.00007 0.00000 -0.00117 -0.00117 2.04443 R3 2.60986 -0.00011 0.00000 -0.00195 -0.00193 2.60793 R4 3.95597 0.00037 0.00000 0.03912 0.03909 3.99506 R5 4.30243 0.00016 0.00000 -0.00509 -0.00507 4.29736 R6 2.05883 0.00002 0.00000 0.00022 0.00022 2.05905 R7 2.66582 0.00030 0.00000 0.00154 0.00158 2.66739 R8 2.04359 0.00006 0.00000 0.00066 0.00066 2.04425 R9 2.05006 0.00011 0.00000 0.00139 0.00141 2.05147 R10 2.60436 0.00072 0.00000 0.00293 0.00295 2.60731 R11 4.03363 -0.00028 0.00000 -0.03556 -0.03559 3.99803 R12 4.29022 -0.00006 0.00000 0.00938 0.00940 4.29962 R13 2.05974 0.00001 0.00000 -0.00064 -0.00064 2.05911 R14 2.04448 0.00015 0.00000 0.00148 0.00146 2.04595 R15 2.04587 0.00009 0.00000 0.00113 0.00113 2.04699 R16 2.61076 0.00041 0.00000 0.00034 0.00031 2.61107 R17 2.04864 -0.00005 0.00000 -0.00147 -0.00147 2.04717 R18 2.04774 -0.00007 0.00000 -0.00147 -0.00149 2.04625 A1 1.97680 0.00001 0.00000 0.00243 0.00239 1.97919 A2 2.12259 0.00006 0.00000 0.00214 0.00205 2.12464 A3 1.53512 -0.00005 0.00000 -0.00963 -0.00964 1.52548 A4 2.10876 -0.00005 0.00000 0.00243 0.00239 2.11114 A5 1.78198 -0.00004 0.00000 -0.00157 -0.00155 1.78043 A6 1.75053 0.00005 0.00000 -0.00587 -0.00586 1.74467 A7 1.40661 0.00006 0.00000 0.01349 0.01351 1.42013 A8 2.09652 0.00000 0.00000 0.00056 0.00054 2.09706 A9 2.10636 -0.00001 0.00000 0.00012 0.00015 2.10651 A10 2.06602 0.00001 0.00000 -0.00045 -0.00047 2.06555 A11 1.97994 -0.00002 0.00000 -0.00047 -0.00047 1.97947 A12 2.11354 0.00001 0.00000 -0.00163 -0.00165 2.11189 A13 1.78348 0.00001 0.00000 -0.00428 -0.00427 1.77921 A14 2.12829 -0.00004 0.00000 -0.00381 -0.00393 2.12436 A15 1.51248 0.00009 0.00000 0.01336 0.01336 1.52584 A16 1.73690 0.00003 0.00000 0.00673 0.00675 1.74365 A17 1.43625 -0.00009 0.00000 -0.01784 -0.01780 1.41845 A18 2.10831 -0.00007 0.00000 -0.00196 -0.00193 2.10638 A19 2.06457 0.00004 0.00000 0.00100 0.00098 2.06555 A20 2.09663 0.00003 0.00000 0.00058 0.00057 2.09719 A21 1.55862 -0.00001 0.00000 0.00288 0.00288 1.56150 A22 1.56042 0.00006 0.00000 0.01273 0.01278 1.57320 A23 1.91600 0.00004 0.00000 0.00152 0.00147 1.91747 A24 1.99487 0.00002 0.00000 -0.00140 -0.00149 1.99337 A25 2.11292 -0.00002 0.00000 -0.00214 -0.00213 2.11079 A26 2.10874 -0.00003 0.00000 -0.00298 -0.00305 2.10569 A27 1.39449 -0.00001 0.00000 -0.00755 -0.00758 1.38691 A28 1.92032 -0.00004 0.00000 -0.00217 -0.00222 1.91810 A29 1.58169 0.00002 0.00000 -0.00972 -0.00968 1.57200 A30 1.57046 -0.00003 0.00000 -0.00690 -0.00689 1.56357 A31 2.10317 0.00001 0.00000 0.00253 0.00247 2.10564 A32 2.10714 0.00000 0.00000 0.00286 0.00284 2.10998 A33 1.99117 0.00000 0.00000 0.00259 0.00248 1.99365 A34 1.37545 0.00004 0.00000 0.01079 0.01077 1.38622 D1 -1.38549 0.00003 0.00000 0.00138 0.00139 -1.38410 D2 2.15994 -0.00001 0.00000 -0.01707 -0.01708 2.14286 D3 0.39993 -0.00004 0.00000 -0.00436 -0.00436 0.39557 D4 2.73256 -0.00001 0.00000 0.00689 0.00690 2.73947 D5 -0.59277 -0.00004 0.00000 0.00830 0.00831 -0.58445 D6 0.02483 -0.00007 0.00000 -0.01292 -0.01293 0.01190 D7 2.98269 -0.00011 0.00000 -0.01151 -0.01152 2.97117 D8 -1.91049 -0.00003 0.00000 -0.00783 -0.00786 -1.91835 D9 1.04736 -0.00007 0.00000 -0.00642 -0.00645 1.04091 D10 1.20657 -0.00001 0.00000 0.01128 0.01129 1.21786 D11 -2.93032 0.00000 0.00000 0.00921 0.00921 -2.92111 D12 -0.93913 0.00001 0.00000 0.01167 0.01168 -0.92746 D13 -3.09809 -0.00001 0.00000 0.01158 0.01158 -3.08651 D14 -0.95180 0.00000 0.00000 0.00951 0.00951 -0.94229 D15 1.03939 0.00000 0.00000 0.01198 0.01197 1.05136 D16 -0.91889 -0.00006 0.00000 0.01136 0.01135 -0.90753 D17 1.22740 -0.00005 0.00000 0.00929 0.00928 1.23668 D18 -3.06459 -0.00004 0.00000 0.01175 0.01174 -3.05285 D19 -0.87301 -0.00004 0.00000 0.00261 0.00270 -0.87032 D20 0.00730 -0.00002 0.00000 -0.00725 -0.00727 0.00003 D21 -2.95755 -0.00002 0.00000 -0.00491 -0.00492 -2.96247 D22 2.96830 -0.00005 0.00000 -0.00576 -0.00578 2.96252 D23 0.00345 -0.00006 0.00000 -0.00342 -0.00343 0.00002 D24 1.38573 0.00001 0.00000 -0.00372 -0.00372 1.38201 D25 -2.12194 -0.00013 0.00000 -0.02088 -0.02085 -2.14279 D26 -0.39169 -0.00004 0.00000 -0.00479 -0.00482 -0.39651 D27 -2.96269 -0.00008 0.00000 -0.00659 -0.00658 -2.96927 D28 -0.00108 -0.00007 0.00000 -0.00894 -0.00894 -0.01001 D29 0.57250 0.00008 0.00000 0.01167 0.01165 0.58415 D30 -2.74907 0.00008 0.00000 0.00932 0.00929 -2.73978 D31 -1.03319 -0.00004 0.00000 -0.00778 -0.00776 -1.04095 D32 1.92843 -0.00004 0.00000 -0.01013 -0.01012 1.91831 D33 -1.05976 -0.00002 0.00000 0.01166 0.01167 -1.04809 D34 0.93531 0.00000 0.00000 0.00997 0.00997 0.94528 D35 3.07748 0.00000 0.00000 0.01243 0.01244 3.08992 D36 0.91719 -0.00002 0.00000 0.01386 0.01384 0.93104 D37 2.91226 0.00000 0.00000 0.01217 0.01215 2.92441 D38 -1.22876 0.00000 0.00000 0.01463 0.01461 -1.21414 D39 3.04373 -0.00004 0.00000 0.01238 0.01242 3.05614 D40 -1.24439 -0.00002 0.00000 0.01070 0.01072 -1.23367 D41 0.89778 -0.00002 0.00000 0.01315 0.01319 0.91097 D42 0.86907 -0.00006 0.00000 0.00495 0.00484 0.87391 D43 -0.39486 -0.00003 0.00000 -0.00468 -0.00462 -0.39948 D44 -1.94878 -0.00009 0.00000 -0.01998 -0.01996 -1.96874 D45 1.57410 0.00001 0.00000 -0.00151 -0.00152 1.57257 D46 0.01162 -0.00006 0.00000 -0.01354 -0.01354 -0.00192 D47 -1.78938 -0.00007 0.00000 -0.00101 -0.00100 -1.79038 D48 1.80040 -0.00012 0.00000 -0.02235 -0.02239 1.77802 D49 -1.76205 -0.00007 0.00000 -0.01719 -0.01715 -1.77920 D50 2.72014 -0.00008 0.00000 -0.00466 -0.00461 2.71553 D51 0.02673 -0.00013 0.00000 -0.02600 -0.02600 0.00073 D52 1.78553 0.00003 0.00000 0.00212 0.00211 1.78764 D53 -0.01547 0.00002 0.00000 0.01465 0.01465 -0.00082 D54 -2.70888 -0.00003 0.00000 -0.00669 -0.00673 -2.71561 D55 0.40308 -0.00003 0.00000 -0.00443 -0.00444 0.39864 D56 -1.57725 0.00003 0.00000 0.00189 0.00194 -1.57531 D57 1.98566 -0.00002 0.00000 -0.01815 -0.01815 1.96751 Item Value Threshold Converged? Maximum Force 0.000715 0.000450 NO RMS Force 0.000109 0.000300 YES Maximum Displacement 0.026061 0.001800 NO RMS Displacement 0.008178 0.001200 NO Predicted change in Energy=-2.554059D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.045859 1.455497 0.524741 2 1 0 0.227845 0.998798 1.492672 3 1 0 0.471575 2.445556 0.429945 4 6 0 -0.995599 1.050014 -0.284888 5 1 0 -1.395471 1.724657 -1.041324 6 6 0 -0.785533 -1.239063 0.489624 7 1 0 -0.988821 -2.294552 0.367785 8 1 0 -0.384894 -0.986850 1.466550 9 6 0 -1.411649 -0.298688 -0.302412 10 1 0 -2.116512 -0.612726 -1.071728 11 6 0 1.189015 -1.084839 -0.254304 12 1 0 1.519312 -1.780391 0.506803 13 1 0 0.879506 -1.553737 -1.180429 14 6 0 1.596184 0.235385 -0.235008 15 1 0 1.612806 0.821465 -1.145944 16 1 0 2.255198 0.602642 0.541745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085626 0.000000 3 H 1.081867 1.811602 0.000000 4 C 1.380055 2.158508 2.147353 0.000000 5 H 2.145330 3.095669 2.483987 1.089604 0.000000 6 C 2.820124 2.653500 3.893623 2.425669 3.391086 7 H 3.893337 3.686707 4.960368 3.407661 4.278434 8 H 2.652850 2.078203 3.686394 2.754870 3.829226 9 C 2.426041 2.755674 3.407896 1.411524 2.154107 10 H 3.391476 3.830035 4.278587 2.154128 2.446259 11 C 2.892581 2.883976 3.666961 3.054680 3.897722 12 H 3.555609 3.219273 4.354571 3.868170 4.814355 13 H 3.557817 3.753075 4.330596 3.331296 3.992836 14 C 2.114096 2.332388 2.567443 2.717251 3.437743 15 H 2.376659 2.985274 2.534463 2.756344 3.142679 16 H 2.368297 2.274063 2.567127 3.383954 4.134297 6 7 8 9 10 6 C 0.000000 7 H 1.081771 0.000000 8 H 1.085591 1.811656 0.000000 9 C 1.379727 2.147423 2.158013 0.000000 10 H 2.145139 2.484436 3.095371 1.089632 0.000000 11 C 2.115668 2.567756 2.334123 2.717315 3.437670 12 H 2.367623 2.564063 2.275263 3.382426 4.132120 13 H 2.379170 2.537010 2.987735 2.755985 3.142203 14 C 2.893383 3.666905 2.883371 3.055624 3.899167 15 H 3.559900 4.332368 3.753123 3.333709 3.996276 16 H 3.555367 4.352891 3.217427 3.869207 4.815834 11 12 13 14 15 11 C 0.000000 12 H 1.082669 0.000000 13 H 1.083221 1.818646 0.000000 14 C 1.381719 2.149312 2.146720 0.000000 15 H 2.146769 3.083824 2.486062 1.083315 0.000000 16 H 2.148960 2.494312 3.083566 1.082830 1.819023 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 -0.373736 1.411484 0.509501 2 1 0 -0.060350 1.039783 1.480177 3 1 0 -0.255095 2.481269 0.400318 4 6 0 -1.257528 0.710399 -0.285447 5 1 0 -1.841374 1.229927 -1.044692 6 6 0 -0.385489 -1.408616 0.510285 7 1 0 -0.273728 -2.479064 0.401293 8 1 0 -0.069087 -1.038402 1.480511 9 6 0 -1.263330 -0.701113 -0.285003 10 1 0 -1.851429 -1.216312 -1.043954 11 6 0 1.453814 -0.696284 -0.254958 12 1 0 1.977209 -1.255989 0.509869 13 1 0 1.287973 -1.246652 -1.173087 14 6 0 1.459416 0.685423 -0.253251 15 1 0 1.298782 1.239385 -1.170254 16 1 0 1.988217 1.238297 0.513053 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3993193 3.8654456 2.4556524 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 144.0463398715 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: "H:\3rd Year\Computational_Transition_States\Exercise 1\DA_butadiene_ethene\SUCCESS\BUTADIENE_ETHENE_transitionstate_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998876 0.001859 0.000122 -0.047369 Ang= 5.43 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112861190453 A.U. after 14 cycles NFock= 13 Conv=0.57D-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 -0.000346676 -0.000088774 -0.000188720 2 1 0.000008232 0.000041293 -0.000014419 3 1 -0.000026858 0.000024968 0.000026905 4 6 0.000152153 -0.000193463 0.000201299 5 1 0.000006479 -0.000011348 0.000006568 6 6 -0.000034422 0.000113279 -0.000102696 7 1 -0.000111932 -0.000026657 0.000046442 8 1 0.000031356 -0.000072614 -0.000003849 9 6 0.000144320 0.000240701 0.000026498 10 1 0.000015390 0.000011830 -0.000002556 11 6 0.000014827 0.000125644 0.000052863 12 1 0.000107282 -0.000020206 0.000008927 13 1 -0.000041360 -0.000021719 -0.000021726 14 6 0.000022772 -0.000127600 0.000005469 15 1 0.000028159 0.000005761 -0.000009026 16 1 0.000030278 -0.000001093 -0.000031979 ------------------------------------------------------------------- Cartesian Forces: Max 0.000346676 RMS 0.000096637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000315102 RMS 0.000049093 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 --- -0.05147 0.00194 0.00586 0.00684 0.00856 Eigenvalues --- 0.01144 0.01269 0.01685 0.01733 0.02003 Eigenvalues --- 0.02088 0.02336 0.02477 0.02582 0.02786 Eigenvalues --- 0.03100 0.03699 0.03809 0.04056 0.04164 Eigenvalues --- 0.04371 0.04933 0.05548 0.05794 0.08251 Eigenvalues --- 0.10712 0.10946 0.12282 0.22325 0.22441 Eigenvalues --- 0.24331 0.24702 0.26423 0.26921 0.26968 Eigenvalues --- 0.27252 0.27398 0.27725 0.39354 0.59008 Eigenvalues --- 0.59769 0.67524 Eigenvectors required to have negative eigenvalues: R4 R11 D54 D50 D5 1 -0.53223 -0.51647 0.17674 -0.17378 -0.17037 D29 D4 D30 D57 D44 1 0.16216 -0.15179 0.14248 0.13271 -0.12630 RFO step: Lambda0=1.489959737D-07 Lambda=-2.41175902D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00096732 RMS(Int)= 0.00000131 Iteration 2 RMS(Cart)= 0.00000105 RMS(Int)= 0.00000066 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000066 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05154 -0.00003 0.00000 -0.00016 -0.00016 2.05138 R2 2.04443 0.00001 0.00000 0.00011 0.00011 2.04455 R3 2.60793 -0.00032 0.00000 -0.00046 -0.00046 2.60746 R4 3.99506 0.00006 0.00000 0.00081 0.00081 3.99587 R5 4.29736 0.00005 0.00000 0.00260 0.00260 4.29995 R6 2.05905 -0.00001 0.00000 0.00013 0.00013 2.05918 R7 2.66739 -0.00029 0.00000 -0.00092 -0.00092 2.66647 R8 2.04425 0.00004 0.00000 0.00029 0.00029 2.04455 R9 2.05147 0.00000 0.00000 -0.00014 -0.00014 2.05133 R10 2.60731 -0.00007 0.00000 0.00011 0.00011 2.60741 R11 3.99803 0.00002 0.00000 -0.00185 -0.00186 3.99618 R12 4.29962 0.00002 0.00000 0.00142 0.00142 4.30105 R13 2.05911 -0.00001 0.00000 0.00008 0.00008 2.05918 R14 2.04595 0.00005 0.00000 0.00024 0.00024 2.04619 R15 2.04699 0.00004 0.00000 0.00019 0.00019 2.04719 R16 2.61107 -0.00008 0.00000 0.00010 0.00010 2.61117 R17 2.04717 0.00001 0.00000 0.00003 0.00003 2.04720 R18 2.04625 -0.00002 0.00000 -0.00008 -0.00008 2.04617 A1 1.97919 -0.00002 0.00000 -0.00058 -0.00058 1.97861 A2 2.12464 0.00002 0.00000 0.00059 0.00059 2.12523 A3 1.52548 -0.00002 0.00000 0.00003 0.00003 1.52551 A4 2.11114 -0.00001 0.00000 -0.00012 -0.00012 2.11102 A5 1.78043 0.00001 0.00000 0.00086 0.00086 1.78129 A6 1.74467 0.00002 0.00000 -0.00052 -0.00052 1.74415 A7 1.42013 0.00003 0.00000 0.00000 0.00000 1.42013 A8 2.09706 -0.00003 0.00000 -0.00029 -0.00029 2.09677 A9 2.10651 0.00006 0.00000 0.00041 0.00041 2.10692 A10 2.06555 -0.00003 0.00000 -0.00007 -0.00007 2.06548 A11 1.97947 -0.00002 0.00000 -0.00100 -0.00100 1.97847 A12 2.11189 0.00000 0.00000 -0.00085 -0.00085 2.11104 A13 1.77921 0.00005 0.00000 0.00268 0.00268 1.78189 A14 2.12436 0.00001 0.00000 0.00099 0.00099 2.12534 A15 1.52584 -0.00002 0.00000 -0.00067 -0.00067 1.52517 A16 1.74365 -0.00001 0.00000 0.00030 0.00030 1.74394 A17 1.41845 0.00004 0.00000 0.00150 0.00149 1.41994 A18 2.10638 0.00002 0.00000 0.00050 0.00050 2.10689 A19 2.06555 -0.00002 0.00000 -0.00008 -0.00008 2.06547 A20 2.09719 0.00000 0.00000 -0.00039 -0.00039 2.09681 A21 1.56150 0.00003 0.00000 0.00311 0.00311 1.56461 A22 1.57320 0.00000 0.00000 -0.00133 -0.00133 1.57188 A23 1.91747 -0.00003 0.00000 0.00046 0.00046 1.91792 A24 1.99337 0.00000 0.00000 -0.00024 -0.00024 1.99313 A25 2.11079 0.00002 0.00000 -0.00072 -0.00072 2.11007 A26 2.10569 -0.00002 0.00000 0.00005 0.00005 2.10574 A27 1.38691 -0.00003 0.00000 -0.00218 -0.00218 1.38472 A28 1.91810 -0.00003 0.00000 -0.00014 -0.00014 1.91796 A29 1.57200 0.00001 0.00000 -0.00028 -0.00028 1.57172 A30 1.56357 0.00002 0.00000 0.00086 0.00086 1.56443 A31 2.10564 -0.00001 0.00000 0.00012 0.00012 2.10576 A32 2.10998 0.00003 0.00000 0.00007 0.00007 2.11004 A33 1.99365 -0.00001 0.00000 -0.00039 -0.00039 1.99326 A34 1.38622 -0.00001 0.00000 -0.00080 -0.00080 1.38542 D1 -1.38410 -0.00001 0.00000 -0.00110 -0.00110 -1.38520 D2 2.14286 0.00000 0.00000 -0.00073 -0.00073 2.14213 D3 0.39557 -0.00001 0.00000 -0.00017 -0.00017 0.39540 D4 2.73947 0.00000 0.00000 -0.00031 -0.00031 2.73916 D5 -0.58445 0.00002 0.00000 -0.00003 -0.00003 -0.58449 D6 0.01190 0.00002 0.00000 0.00017 0.00017 0.01207 D7 2.97117 0.00004 0.00000 0.00045 0.00045 2.97161 D8 -1.91835 -0.00001 0.00000 -0.00047 -0.00047 -1.91883 D9 1.04091 0.00001 0.00000 -0.00020 -0.00020 1.04071 D10 1.21786 0.00004 0.00000 0.00010 0.00010 1.21796 D11 -2.92111 0.00002 0.00000 0.00008 0.00008 -2.92103 D12 -0.92746 0.00001 0.00000 -0.00031 -0.00031 -0.92777 D13 -3.08651 0.00002 0.00000 -0.00045 -0.00045 -3.08696 D14 -0.94229 0.00000 0.00000 -0.00048 -0.00048 -0.94277 D15 1.05136 -0.00001 0.00000 -0.00086 -0.00086 1.05050 D16 -0.90753 0.00002 0.00000 -0.00047 -0.00047 -0.90801 D17 1.23668 0.00000 0.00000 -0.00050 -0.00050 1.23619 D18 -3.05285 -0.00001 0.00000 -0.00088 -0.00088 -3.05373 D19 -0.87032 0.00000 0.00000 0.00001 0.00001 -0.87030 D20 0.00003 0.00000 0.00000 -0.00040 -0.00040 -0.00037 D21 -2.96247 -0.00003 0.00000 -0.00059 -0.00059 -2.96306 D22 2.96252 0.00002 0.00000 -0.00015 -0.00015 2.96237 D23 0.00002 -0.00001 0.00000 -0.00035 -0.00035 -0.00033 D24 1.38201 0.00005 0.00000 0.00332 0.00332 1.38533 D25 -2.14279 0.00002 0.00000 0.00075 0.00075 -2.14204 D26 -0.39651 0.00000 0.00000 0.00074 0.00074 -0.39576 D27 -2.96927 -0.00007 0.00000 -0.00264 -0.00264 -2.97191 D28 -0.01001 -0.00005 0.00000 -0.00241 -0.00241 -0.01242 D29 0.58415 -0.00004 0.00000 0.00012 0.00012 0.58426 D30 -2.73978 -0.00002 0.00000 0.00035 0.00035 -2.73943 D31 -1.04095 -0.00002 0.00000 0.00053 0.00053 -1.04042 D32 1.91831 0.00001 0.00000 0.00076 0.00076 1.91907 D33 -1.04809 -0.00001 0.00000 -0.00077 -0.00077 -1.04885 D34 0.94528 -0.00001 0.00000 -0.00100 -0.00100 0.94428 D35 3.08992 -0.00004 0.00000 -0.00141 -0.00141 3.08851 D36 0.93104 -0.00003 0.00000 -0.00182 -0.00182 0.92922 D37 2.92441 -0.00003 0.00000 -0.00205 -0.00206 2.92235 D38 -1.21414 -0.00006 0.00000 -0.00246 -0.00246 -1.21661 D39 3.05614 -0.00002 0.00000 -0.00092 -0.00092 3.05522 D40 -1.23367 -0.00002 0.00000 -0.00115 -0.00116 -1.23483 D41 0.91097 -0.00005 0.00000 -0.00156 -0.00156 0.90940 D42 0.87391 -0.00003 0.00000 -0.00236 -0.00236 0.87155 D43 -0.39948 0.00001 0.00000 0.00058 0.00058 -0.39890 D44 -1.96874 -0.00001 0.00000 0.00064 0.00064 -1.96810 D45 1.57257 0.00000 0.00000 0.00296 0.00296 1.57553 D46 -0.00192 -0.00001 0.00000 0.00107 0.00107 -0.00085 D47 -1.79038 0.00001 0.00000 0.00146 0.00146 -1.78891 D48 1.77802 0.00000 0.00000 0.00210 0.00210 1.78012 D49 -1.77920 -0.00004 0.00000 -0.00283 -0.00282 -1.78203 D50 2.71553 -0.00002 0.00000 -0.00243 -0.00243 2.71309 D51 0.00073 -0.00002 0.00000 -0.00179 -0.00179 -0.00106 D52 1.78764 -0.00004 0.00000 -0.00027 -0.00027 1.78737 D53 -0.00082 -0.00002 0.00000 0.00012 0.00012 -0.00069 D54 -2.71561 -0.00002 0.00000 0.00076 0.00076 -2.71485 D55 0.39864 -0.00001 0.00000 -0.00013 -0.00012 0.39851 D56 -1.57531 0.00001 0.00000 -0.00053 -0.00053 -1.57585 D57 1.96751 0.00000 0.00000 -0.00004 -0.00004 1.96747 Item Value Threshold Converged? Maximum Force 0.000315 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.004911 0.001800 NO RMS Displacement 0.000967 0.001200 YES Predicted change in Energy=-1.131380D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.045547 1.455892 0.524854 2 1 0 0.227935 0.999839 1.492921 3 1 0 0.470562 2.446332 0.430206 4 6 0 -0.995359 1.049958 -0.284842 5 1 0 -1.395290 1.724698 -1.041259 6 6 0 -0.785279 -1.239348 0.488893 7 1 0 -0.991285 -2.294508 0.367380 8 1 0 -0.384414 -0.988852 1.466088 9 6 0 -1.411129 -0.298316 -0.302670 10 1 0 -2.116168 -0.612128 -1.071976 11 6 0 1.188837 -1.084968 -0.253357 12 1 0 1.521910 -1.780238 0.506981 13 1 0 0.878718 -1.554396 -1.179130 14 6 0 1.596063 0.235306 -0.234940 15 1 0 1.612083 0.821093 -1.146097 16 1 0 2.256088 0.602807 0.540777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085543 0.000000 3 H 1.081928 1.811236 0.000000 4 C 1.379810 2.158565 2.147109 0.000000 5 H 2.144989 3.095537 2.483419 1.089673 0.000000 6 C 2.820618 2.654926 3.894203 2.425638 3.391024 7 H 3.894268 3.688640 4.961503 3.407471 4.278025 8 H 2.654724 2.081005 3.688431 2.756039 3.830406 9 C 2.425686 2.756064 3.407487 1.411037 2.153683 10 H 3.391104 3.830399 4.278072 2.153677 2.445683 11 C 2.892869 2.884309 3.667868 3.054441 3.897784 12 H 3.557036 3.221068 4.356044 3.869578 4.815774 13 H 3.558028 3.753330 4.331556 3.330851 3.992815 14 C 2.114525 2.332764 2.568619 2.716912 3.437532 15 H 2.376779 2.985336 2.535587 2.755520 3.141939 16 H 2.369493 2.275437 2.568834 3.384301 4.134493 6 7 8 9 10 6 C 0.000000 7 H 1.081927 0.000000 8 H 1.085519 1.811129 0.000000 9 C 1.379783 2.147095 2.158585 0.000000 10 H 2.144990 2.483447 3.095587 1.089674 0.000000 11 C 2.114687 2.569287 2.332562 2.716814 3.437553 12 H 2.369812 2.569069 2.276016 3.384428 4.134392 13 H 2.377065 2.537000 2.985384 2.754872 3.141448 14 C 2.892979 3.668395 2.883461 3.054922 3.898645 15 H 3.558925 4.333025 3.753053 3.332305 3.994931 16 H 3.556141 4.355449 3.218979 3.869355 4.815980 11 12 13 14 15 11 C 0.000000 12 H 1.082799 0.000000 13 H 1.083324 1.818700 0.000000 14 C 1.381773 2.149038 2.146884 0.000000 15 H 2.146902 3.083460 2.486335 1.083333 0.000000 16 H 2.149013 2.493805 3.083627 1.082787 1.818773 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 -0.377876 1.410765 0.509559 2 1 0 -0.063016 1.040750 1.480310 3 1 0 -0.262954 2.481018 0.400390 4 6 0 -1.259322 0.706934 -0.285143 5 1 0 -1.844872 1.224874 -1.044258 6 6 0 -0.381233 -1.409851 0.509780 7 1 0 -0.269286 -2.480481 0.401212 8 1 0 -0.064846 -1.040254 1.480166 9 6 0 -1.261149 -0.704102 -0.284870 10 1 0 -1.848291 -1.220807 -1.043598 11 6 0 1.455469 -0.692556 -0.254363 12 1 0 1.983161 -1.249688 0.509573 13 1 0 1.290443 -1.244144 -1.172028 14 6 0 1.457351 0.689215 -0.253673 15 1 0 1.294466 1.242188 -1.170896 16 1 0 1.985749 1.244116 0.511382 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991623 3.8663740 2.4556230 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 144.0471847514 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: "H:\3rd Year\Computational_Transition_States\Exercise 1\DA_butadiene_ethene\SUCCESS\BUTADIENE_ETHENE_transitionstate_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000021 -0.000070 -0.001359 Ang= 0.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860240071 A.U. after 10 cycles NFock= 9 Conv=0.94D-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 0.000037923 -0.000025283 -0.000012870 2 1 -0.000003985 -0.000005835 0.000004222 3 1 0.000001083 0.000001105 0.000004001 4 6 -0.000006611 0.000018611 0.000004371 5 1 -0.000001179 -0.000000564 -0.000001723 6 6 0.000048245 -0.000015158 0.000008922 7 1 0.000018958 -0.000001631 -0.000012877 8 1 -0.000003563 0.000013483 0.000019205 9 6 -0.000012816 0.000007628 -0.000010798 10 1 0.000000978 -0.000001535 -0.000002288 11 6 -0.000035818 -0.000053285 -0.000005396 12 1 -0.000031862 0.000005021 0.000016277 13 1 0.000014450 -0.000003723 -0.000013447 14 6 -0.000039925 0.000061936 0.000006387 15 1 0.000005081 -0.000003775 -0.000005417 16 1 0.000009041 0.000003007 0.000001432 ------------------------------------------------------------------- Cartesian Forces: Max 0.000061936 RMS 0.000019532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000037745 RMS 0.000008078 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 --- -0.05288 0.00164 0.00541 0.00687 0.00864 Eigenvalues --- 0.01173 0.01361 0.01673 0.01905 0.02009 Eigenvalues --- 0.02192 0.02396 0.02477 0.02585 0.02783 Eigenvalues --- 0.03096 0.03702 0.03818 0.04055 0.04166 Eigenvalues --- 0.04371 0.04935 0.05547 0.05822 0.08253 Eigenvalues --- 0.10715 0.10946 0.12284 0.22326 0.22445 Eigenvalues --- 0.24330 0.24702 0.26423 0.26922 0.26968 Eigenvalues --- 0.27251 0.27398 0.27726 0.39360 0.59032 Eigenvalues --- 0.59768 0.67530 Eigenvectors required to have negative eigenvalues: R11 R4 D50 D54 D5 1 -0.52292 -0.51954 -0.18315 0.17948 -0.16746 D29 D4 D30 D57 A7 1 0.16417 -0.15102 0.14479 0.12823 -0.12437 RFO step: Lambda0=4.392541161D-08 Lambda=-1.49798600D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00037802 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05138 0.00000 0.00000 0.00003 0.00003 2.05140 R2 2.04455 0.00000 0.00000 -0.00001 -0.00001 2.04453 R3 2.60746 0.00000 0.00000 -0.00008 -0.00008 2.60738 R4 3.99587 -0.00002 0.00000 0.00051 0.00051 3.99639 R5 4.29995 -0.00001 0.00000 -0.00037 -0.00037 4.29958 R6 2.05918 0.00000 0.00000 -0.00001 -0.00001 2.05918 R7 2.66647 0.00001 0.00000 0.00014 0.00014 2.66661 R8 2.04455 0.00000 0.00000 -0.00002 -0.00002 2.04453 R9 2.05133 0.00001 0.00000 0.00008 0.00008 2.05141 R10 2.60741 0.00002 0.00000 -0.00004 -0.00004 2.60737 R11 3.99618 -0.00003 0.00000 0.00016 0.00016 3.99634 R12 4.30105 -0.00001 0.00000 -0.00078 -0.00078 4.30027 R13 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R14 2.04619 0.00000 0.00000 -0.00001 -0.00001 2.04618 R15 2.04719 0.00001 0.00000 0.00001 0.00001 2.04720 R16 2.61117 0.00004 0.00000 -0.00005 -0.00005 2.61112 R17 2.04720 0.00000 0.00000 -0.00001 -0.00001 2.04719 R18 2.04617 0.00001 0.00000 0.00002 0.00002 2.04619 A1 1.97861 0.00000 0.00000 0.00001 0.00001 1.97862 A2 2.12523 0.00000 0.00000 -0.00002 -0.00002 2.12522 A3 1.52551 0.00000 0.00000 -0.00022 -0.00022 1.52529 A4 2.11102 0.00000 0.00000 0.00011 0.00011 2.11113 A5 1.78129 0.00000 0.00000 0.00010 0.00010 1.78139 A6 1.74415 0.00000 0.00000 -0.00016 -0.00016 1.74399 A7 1.42013 -0.00001 0.00000 -0.00003 -0.00003 1.42010 A8 2.09677 0.00000 0.00000 0.00009 0.00009 2.09685 A9 2.10692 0.00000 0.00000 -0.00007 -0.00007 2.10685 A10 2.06548 0.00000 0.00000 -0.00003 -0.00003 2.06545 A11 1.97847 0.00000 0.00000 0.00017 0.00017 1.97863 A12 2.11104 0.00000 0.00000 0.00010 0.00010 2.11114 A13 1.78189 -0.00001 0.00000 -0.00061 -0.00061 1.78128 A14 2.12534 -0.00001 0.00000 -0.00014 -0.00014 2.12520 A15 1.52517 0.00002 0.00000 0.00031 0.00031 1.52548 A16 1.74394 0.00000 0.00000 -0.00003 -0.00003 1.74392 A17 1.41994 -0.00002 0.00000 -0.00017 -0.00017 1.41977 A18 2.10689 0.00000 0.00000 -0.00002 -0.00002 2.10686 A19 2.06547 0.00000 0.00000 -0.00003 -0.00003 2.06544 A20 2.09681 0.00000 0.00000 0.00004 0.00004 2.09685 A21 1.56461 -0.00001 0.00000 -0.00063 -0.00063 1.56398 A22 1.57188 0.00001 0.00000 0.00023 0.00023 1.57211 A23 1.91792 0.00000 0.00000 -0.00006 -0.00006 1.91787 A24 1.99313 0.00000 0.00000 0.00009 0.00009 1.99323 A25 2.11007 0.00000 0.00000 0.00008 0.00008 2.11015 A26 2.10574 0.00000 0.00000 0.00001 0.00001 2.10575 A27 1.38472 0.00001 0.00000 0.00074 0.00074 1.38546 A28 1.91796 0.00000 0.00000 -0.00002 -0.00002 1.91794 A29 1.57172 0.00000 0.00000 0.00027 0.00027 1.57200 A30 1.56443 0.00000 0.00000 -0.00047 -0.00047 1.56397 A31 2.10576 0.00000 0.00000 0.00001 0.00001 2.10577 A32 2.11004 0.00000 0.00000 0.00007 0.00007 2.11011 A33 1.99326 0.00000 0.00000 0.00001 0.00001 1.99327 A34 1.38542 0.00000 0.00000 0.00020 0.00020 1.38562 D1 -1.38520 0.00000 0.00000 0.00020 0.00020 -1.38500 D2 2.14213 0.00001 0.00000 -0.00011 -0.00011 2.14202 D3 0.39540 0.00000 0.00000 0.00021 0.00021 0.39561 D4 2.73916 0.00000 0.00000 0.00036 0.00036 2.73952 D5 -0.58449 -0.00001 0.00000 0.00028 0.00028 -0.58420 D6 0.01207 0.00000 0.00000 0.00005 0.00005 0.01212 D7 2.97161 0.00000 0.00000 -0.00003 -0.00003 2.97159 D8 -1.91883 0.00000 0.00000 0.00000 0.00000 -1.91883 D9 1.04071 0.00000 0.00000 -0.00008 -0.00008 1.04063 D10 1.21796 -0.00001 0.00000 -0.00067 -0.00067 1.21729 D11 -2.92103 0.00000 0.00000 -0.00055 -0.00055 -2.92159 D12 -0.92777 0.00000 0.00000 -0.00054 -0.00054 -0.92831 D13 -3.08696 -0.00001 0.00000 -0.00070 -0.00070 -3.08766 D14 -0.94277 0.00000 0.00000 -0.00058 -0.00058 -0.94335 D15 1.05050 0.00000 0.00000 -0.00058 -0.00058 1.04992 D16 -0.90801 -0.00001 0.00000 -0.00061 -0.00061 -0.90861 D17 1.23619 0.00000 0.00000 -0.00049 -0.00049 1.23570 D18 -3.05373 0.00000 0.00000 -0.00048 -0.00048 -3.05421 D19 -0.87030 0.00000 0.00000 -0.00069 -0.00069 -0.87099 D20 -0.00037 0.00000 0.00000 0.00042 0.00042 0.00005 D21 -2.96306 0.00001 0.00000 0.00050 0.00050 -2.96257 D22 2.96237 0.00000 0.00000 0.00035 0.00035 2.96272 D23 -0.00033 0.00000 0.00000 0.00043 0.00043 0.00011 D24 1.38533 -0.00001 0.00000 -0.00047 -0.00047 1.38486 D25 -2.14204 -0.00001 0.00000 -0.00009 -0.00009 -2.14214 D26 -0.39576 0.00000 0.00000 0.00006 0.00006 -0.39571 D27 -2.97191 0.00001 0.00000 0.00034 0.00034 -2.97158 D28 -0.01242 0.00001 0.00000 0.00025 0.00025 -0.01217 D29 0.58426 0.00001 0.00000 -0.00007 -0.00007 0.58419 D30 -2.73943 0.00001 0.00000 -0.00016 -0.00016 -2.73959 D31 -1.04042 -0.00001 0.00000 -0.00039 -0.00039 -1.04081 D32 1.91907 -0.00001 0.00000 -0.00048 -0.00048 1.91859 D33 -1.04885 0.00000 0.00000 -0.00065 -0.00065 -1.04951 D34 0.94428 0.00000 0.00000 -0.00056 -0.00056 0.94372 D35 3.08851 0.00000 0.00000 -0.00046 -0.00046 3.08805 D36 0.92922 0.00000 0.00000 -0.00044 -0.00044 0.92877 D37 2.92235 0.00000 0.00000 -0.00035 -0.00035 2.92200 D38 -1.21661 0.00001 0.00000 -0.00025 -0.00025 -1.21686 D39 3.05522 0.00000 0.00000 -0.00053 -0.00053 3.05469 D40 -1.23483 0.00000 0.00000 -0.00044 -0.00044 -1.23527 D41 0.90940 0.00000 0.00000 -0.00034 -0.00034 0.90906 D42 0.87155 0.00000 0.00000 -0.00025 -0.00025 0.87130 D43 -0.39890 0.00000 0.00000 0.00010 0.00010 -0.39880 D44 -1.96810 -0.00001 0.00000 0.00013 0.00013 -1.96797 D45 1.57553 -0.00001 0.00000 -0.00036 -0.00036 1.57518 D46 -0.00085 0.00000 0.00000 0.00060 0.00060 -0.00025 D47 -1.78891 -0.00001 0.00000 0.00027 0.00027 -1.78864 D48 1.78012 0.00000 0.00000 0.00003 0.00003 1.78015 D49 -1.78203 0.00001 0.00000 0.00140 0.00140 -1.78063 D50 2.71309 0.00000 0.00000 0.00107 0.00107 2.71416 D51 -0.00106 0.00001 0.00000 0.00082 0.00082 -0.00024 D52 1.78737 0.00001 0.00000 0.00086 0.00086 1.78823 D53 -0.00069 0.00000 0.00000 0.00053 0.00053 -0.00017 D54 -2.71485 0.00001 0.00000 0.00029 0.00029 -2.71456 D55 0.39851 0.00000 0.00000 0.00019 0.00019 0.39871 D56 -1.57585 0.00000 0.00000 0.00051 0.00051 -1.57534 D57 1.96747 0.00001 0.00000 0.00028 0.00028 1.96775 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001307 0.001800 YES RMS Displacement 0.000378 0.001200 YES Predicted change in Energy=-5.293638D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0855 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0819 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3798 -DE/DX = 0.0 ! ! R4 R(1,14) 2.1145 -DE/DX = 0.0 ! ! R5 R(2,16) 2.2754 -DE/DX = 0.0 ! ! R6 R(4,5) 1.0897 -DE/DX = 0.0 ! ! R7 R(4,9) 1.411 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0819 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0855 -DE/DX = 0.0 ! ! R10 R(6,9) 1.3798 -DE/DX = 0.0 ! ! R11 R(6,11) 2.1147 -DE/DX = 0.0 ! ! R12 R(8,12) 2.276 -DE/DX = 0.0 ! ! R13 R(9,10) 1.0897 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0828 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0833 -DE/DX = 0.0 ! ! R16 R(11,14) 1.3818 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0833 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0828 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.366 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.7669 -DE/DX = 0.0 ! ! A3 A(2,1,14) 87.4053 -DE/DX = 0.0 ! ! A4 A(3,1,4) 120.9526 -DE/DX = 0.0 ! ! A5 A(3,1,14) 102.0604 -DE/DX = 0.0 ! ! A6 A(4,1,14) 99.9326 -DE/DX = 0.0 ! ! A7 A(1,2,16) 81.3672 -DE/DX = 0.0 ! ! A8 A(1,4,5) 120.136 -DE/DX = 0.0 ! ! A9 A(1,4,9) 120.7177 -DE/DX = 0.0 ! ! A10 A(5,4,9) 118.3434 -DE/DX = 0.0 ! ! A11 A(7,6,8) 113.3577 -DE/DX = 0.0 ! ! A12 A(7,6,9) 120.9536 -DE/DX = 0.0 ! ! A13 A(7,6,11) 102.0946 -DE/DX = 0.0 ! ! A14 A(8,6,9) 121.7732 -DE/DX = 0.0 ! ! A15 A(8,6,11) 87.3857 -DE/DX = 0.0 ! ! A16 A(9,6,11) 99.9206 -DE/DX = 0.0 ! ! A17 A(6,8,12) 81.3568 -DE/DX = 0.0 ! ! A18 A(4,9,6) 120.7156 -DE/DX = 0.0 ! ! A19 A(4,9,10) 118.3428 -DE/DX = 0.0 ! ! A20 A(6,9,10) 120.1382 -DE/DX = 0.0 ! ! A21 A(6,11,12) 89.6454 -DE/DX = 0.0 ! ! A22 A(6,11,13) 90.0619 -DE/DX = 0.0 ! ! A23 A(6,11,14) 109.889 -DE/DX = 0.0 ! ! A24 A(12,11,13) 114.1981 -DE/DX = 0.0 ! ! A25 A(12,11,14) 120.8981 -DE/DX = 0.0 ! ! A26 A(13,11,14) 120.65 -DE/DX = 0.0 ! ! A27 A(8,12,11) 79.3388 -DE/DX = 0.0 ! ! A28 A(1,14,11) 109.8911 -DE/DX = 0.0 ! ! A29 A(1,14,15) 90.0532 -DE/DX = 0.0 ! ! A30 A(1,14,16) 89.6353 -DE/DX = 0.0 ! ! A31 A(11,14,15) 120.6511 -DE/DX = 0.0 ! ! A32 A(11,14,16) 120.8967 -DE/DX = 0.0 ! ! A33 A(15,14,16) 114.2054 -DE/DX = 0.0 ! ! A34 A(2,16,14) 79.3786 -DE/DX = 0.0 ! ! D1 D(3,1,2,16) -79.3658 -DE/DX = 0.0 ! ! D2 D(4,1,2,16) 122.7351 -DE/DX = 0.0 ! ! D3 D(14,1,2,16) 22.6548 -DE/DX = 0.0 ! ! D4 D(2,1,4,5) 156.9422 -DE/DX = 0.0 ! ! D5 D(2,1,4,9) -33.4885 -DE/DX = 0.0 ! ! D6 D(3,1,4,5) 0.6915 -DE/DX = 0.0 ! ! D7 D(3,1,4,9) 170.2608 -DE/DX = 0.0 ! ! D8 D(14,1,4,5) -109.9407 -DE/DX = 0.0 ! ! D9 D(14,1,4,9) 59.6286 -DE/DX = 0.0 ! ! D10 D(2,1,14,11) 69.7839 -DE/DX = 0.0 ! ! D11 D(2,1,14,15) -167.3628 -DE/DX = 0.0 ! ! D12 D(2,1,14,16) -53.1572 -DE/DX = 0.0 ! ! D13 D(3,1,14,11) -176.8697 -DE/DX = 0.0 ! ! D14 D(3,1,14,15) -54.0165 -DE/DX = 0.0 ! ! D15 D(3,1,14,16) 60.1891 -DE/DX = 0.0 ! ! D16 D(4,1,14,11) -52.025 -DE/DX = 0.0 ! ! D17 D(4,1,14,15) 70.8283 -DE/DX = 0.0 ! ! D18 D(4,1,14,16) -174.9661 -DE/DX = 0.0 ! ! D19 D(1,2,16,14) -49.8647 -DE/DX = 0.0 ! ! D20 D(1,4,9,6) -0.0212 -DE/DX = 0.0 ! ! D21 D(1,4,9,10) -169.7711 -DE/DX = 0.0 ! ! D22 D(5,4,9,6) 169.7311 -DE/DX = 0.0 ! ! D23 D(5,4,9,10) -0.0187 -DE/DX = 0.0 ! ! D24 D(7,6,8,12) 79.3735 -DE/DX = 0.0 ! ! D25 D(9,6,8,12) -122.73 -DE/DX = 0.0 ! ! D26 D(11,6,8,12) -22.6756 -DE/DX = 0.0 ! ! D27 D(7,6,9,4) -170.2782 -DE/DX = 0.0 ! ! D28 D(7,6,9,10) -0.7118 -DE/DX = 0.0 ! ! D29 D(8,6,9,4) 33.4758 -DE/DX = 0.0 ! ! D30 D(8,6,9,10) -156.9578 -DE/DX = 0.0 ! ! D31 D(11,6,9,4) -59.6117 -DE/DX = 0.0 ! ! D32 D(11,6,9,10) 109.9547 -DE/DX = 0.0 ! ! D33 D(7,6,11,12) -60.095 -DE/DX = 0.0 ! ! D34 D(7,6,11,13) 54.1032 -DE/DX = 0.0 ! ! D35 D(7,6,11,14) 176.9585 -DE/DX = 0.0 ! ! D36 D(8,6,11,12) 53.2402 -DE/DX = 0.0 ! ! D37 D(8,6,11,13) 167.4384 -DE/DX = 0.0 ! ! D38 D(8,6,11,14) -69.7064 -DE/DX = 0.0 ! ! D39 D(9,6,11,12) 175.0514 -DE/DX = 0.0 ! ! D40 D(9,6,11,13) -70.7504 -DE/DX = 0.0 ! ! D41 D(9,6,11,14) 52.1049 -DE/DX = 0.0 ! ! D42 D(6,8,12,11) 49.9361 -DE/DX = 0.0 ! ! D43 D(6,11,12,8) -22.8554 -DE/DX = 0.0 ! ! D44 D(13,11,12,8) -112.7639 -DE/DX = 0.0 ! ! D45 D(14,11,12,8) 90.2715 -DE/DX = 0.0 ! ! D46 D(6,11,14,1) -0.0487 -DE/DX = 0.0 ! ! D47 D(6,11,14,15) -102.4973 -DE/DX = 0.0 ! ! D48 D(6,11,14,16) 101.9932 -DE/DX = 0.0 ! ! D49 D(12,11,14,1) -102.1027 -DE/DX = 0.0 ! ! D50 D(12,11,14,15) 155.4488 -DE/DX = 0.0 ! ! D51 D(12,11,14,16) -0.0608 -DE/DX = 0.0 ! ! D52 D(13,11,14,1) 102.4088 -DE/DX = 0.0 ! ! D53 D(13,11,14,15) -0.0397 -DE/DX = 0.0 ! ! D54 D(13,11,14,16) -155.5493 -DE/DX = 0.0 ! ! D55 D(1,14,16,2) 22.8331 -DE/DX = 0.0 ! ! D56 D(11,14,16,2) -90.2893 -DE/DX = 0.0 ! ! D57 D(15,14,16,2) 112.7275 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.045547 1.455892 0.524854 2 1 0 0.227935 0.999839 1.492921 3 1 0 0.470562 2.446332 0.430206 4 6 0 -0.995359 1.049958 -0.284842 5 1 0 -1.395290 1.724698 -1.041259 6 6 0 -0.785279 -1.239348 0.488893 7 1 0 -0.991285 -2.294508 0.367380 8 1 0 -0.384414 -0.988852 1.466088 9 6 0 -1.411129 -0.298316 -0.302670 10 1 0 -2.116168 -0.612128 -1.071976 11 6 0 1.188837 -1.084968 -0.253357 12 1 0 1.521910 -1.780238 0.506981 13 1 0 0.878718 -1.554396 -1.179130 14 6 0 1.596063 0.235306 -0.234940 15 1 0 1.612083 0.821093 -1.146097 16 1 0 2.256088 0.602807 0.540777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085543 0.000000 3 H 1.081928 1.811236 0.000000 4 C 1.379810 2.158565 2.147109 0.000000 5 H 2.144989 3.095537 2.483419 1.089673 0.000000 6 C 2.820618 2.654926 3.894203 2.425638 3.391024 7 H 3.894268 3.688640 4.961503 3.407471 4.278025 8 H 2.654724 2.081005 3.688431 2.756039 3.830406 9 C 2.425686 2.756064 3.407487 1.411037 2.153683 10 H 3.391104 3.830399 4.278072 2.153677 2.445683 11 C 2.892869 2.884309 3.667868 3.054441 3.897784 12 H 3.557036 3.221068 4.356044 3.869578 4.815774 13 H 3.558028 3.753330 4.331556 3.330851 3.992815 14 C 2.114525 2.332764 2.568619 2.716912 3.437532 15 H 2.376779 2.985336 2.535587 2.755520 3.141939 16 H 2.369493 2.275437 2.568834 3.384301 4.134493 6 7 8 9 10 6 C 0.000000 7 H 1.081927 0.000000 8 H 1.085519 1.811129 0.000000 9 C 1.379783 2.147095 2.158585 0.000000 10 H 2.144990 2.483447 3.095587 1.089674 0.000000 11 C 2.114687 2.569287 2.332562 2.716814 3.437553 12 H 2.369812 2.569069 2.276016 3.384428 4.134392 13 H 2.377065 2.537000 2.985384 2.754872 3.141448 14 C 2.892979 3.668395 2.883461 3.054922 3.898645 15 H 3.558925 4.333025 3.753053 3.332305 3.994931 16 H 3.556141 4.355449 3.218979 3.869355 4.815980 11 12 13 14 15 11 C 0.000000 12 H 1.082799 0.000000 13 H 1.083324 1.818700 0.000000 14 C 1.381773 2.149038 2.146884 0.000000 15 H 2.146902 3.083460 2.486335 1.083333 0.000000 16 H 2.149013 2.493805 3.083627 1.082787 1.818773 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 -0.377876 1.410765 0.509559 2 1 0 -0.063016 1.040750 1.480310 3 1 0 -0.262954 2.481018 0.400390 4 6 0 -1.259322 0.706934 -0.285143 5 1 0 -1.844872 1.224874 -1.044258 6 6 0 -0.381233 -1.409851 0.509780 7 1 0 -0.269286 -2.480481 0.401212 8 1 0 -0.064846 -1.040254 1.480166 9 6 0 -1.261149 -0.704102 -0.284870 10 1 0 -1.848291 -1.220807 -1.043598 11 6 0 1.455469 -0.692556 -0.254363 12 1 0 1.983161 -1.249688 0.509573 13 1 0 1.290443 -1.244144 -1.172028 14 6 0 1.457351 0.689215 -0.253673 15 1 0 1.294466 1.242188 -1.170896 16 1 0 1.985749 1.244116 0.511382 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991623 3.8663740 2.4556230 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.05766 -0.95267 -0.92622 -0.80597 -0.75184 Alpha occ. eigenvalues -- -0.65650 -0.61926 -0.58826 -0.53048 -0.51235 Alpha occ. eigenvalues -- -0.50174 -0.46228 -0.46105 -0.44022 -0.42925 Alpha occ. eigenvalues -- -0.32754 -0.32532 Alpha virt. eigenvalues -- 0.01732 0.03066 0.09827 0.18496 0.19366 Alpha virt. eigenvalues -- 0.20969 0.21010 0.21629 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22902 0.23496 0.23826 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24462 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05766 -0.95267 -0.92622 -0.80597 -0.75184 1 1 C 1S 0.34934 -0.08911 0.47063 0.36865 -0.04150 2 1PX -0.04158 0.11788 -0.05605 0.05859 0.16481 3 1PY -0.09840 0.03968 0.01118 0.08491 0.02286 4 1PZ -0.05783 0.03543 -0.05756 0.12100 0.05064 5 2 H 1S 0.16150 -0.00769 0.17528 0.23628 0.03386 6 3 H 1S 0.12146 -0.01620 0.22683 0.21650 0.00725 7 4 C 1S 0.42078 -0.30393 0.28792 -0.26965 -0.18308 8 1PX 0.08908 0.01599 0.08334 0.15015 0.01578 9 1PY -0.06863 0.06951 0.20455 0.20377 -0.12125 10 1PZ 0.05900 -0.01160 0.06467 0.17732 -0.00878 11 5 H 1S 0.13873 -0.12359 0.13523 -0.18306 -0.11901 12 6 C 1S 0.34933 -0.08950 -0.47053 0.36877 0.04120 13 1PX -0.04137 0.11781 0.05602 0.05831 -0.16477 14 1PY 0.09850 -0.03994 0.01107 -0.08502 0.02326 15 1PZ -0.05784 0.03548 0.05752 0.12101 -0.05067 16 7 H 1S 0.12143 -0.01641 -0.22678 0.21656 -0.00737 17 8 H 1S 0.16151 -0.00780 -0.17525 0.23631 -0.03405 18 9 C 1S 0.42078 -0.30416 -0.28771 -0.26952 0.18329 19 1PX 0.08927 0.01573 -0.08287 0.14967 -0.01628 20 1PY 0.06842 -0.06940 0.20477 -0.20418 -0.12104 21 1PZ 0.05895 -0.01162 -0.06469 0.17739 0.00865 22 10 H 1S 0.13873 -0.12369 -0.13514 -0.18299 0.11920 23 11 C 1S 0.27706 0.50611 -0.11959 -0.12816 -0.40897 24 1PX -0.04584 0.04509 0.03290 -0.05751 -0.03658 25 1PY 0.06292 0.14399 0.08506 -0.08299 0.27849 26 1PZ 0.01258 -0.00505 -0.01090 0.06215 0.00337 27 12 H 1S 0.11318 0.21066 -0.07940 -0.01922 -0.28969 28 13 H 1S 0.11896 0.19657 -0.08217 -0.05950 -0.27195 29 14 C 1S 0.27707 0.50622 0.11915 -0.12784 0.40905 30 1PX -0.04602 0.04465 -0.03276 -0.05730 0.03736 31 1PY -0.06280 -0.14403 0.08529 0.08330 0.27837 32 1PZ 0.01251 -0.00517 0.01094 0.06220 -0.00307 33 15 H 1S 0.11895 0.19666 0.08203 -0.05927 0.27198 34 16 H 1S 0.11321 0.21073 0.07921 -0.01897 0.28971 6 7 8 9 10 O O O O O Eigenvalues -- -0.65650 -0.61926 -0.58826 -0.53048 -0.51235 1 1 C 1S -0.23982 0.06003 -0.00912 -0.00426 0.02884 2 1PX -0.14999 -0.01505 0.08305 0.24102 0.00971 3 1PY -0.11906 0.34620 0.09860 0.04801 0.04862 4 1PZ -0.25302 -0.15547 0.15896 0.30678 0.14785 5 2 H 1S -0.24396 -0.14807 0.10475 0.23681 0.10539 6 3 H 1S -0.18741 0.26311 0.05768 0.03527 0.03358 7 4 C 1S 0.28064 0.00139 0.02505 -0.01991 -0.01977 8 1PX -0.07025 -0.12993 -0.20771 -0.18687 -0.13997 9 1PY 0.16667 0.29736 -0.03775 -0.28594 0.05545 10 1PZ -0.11745 -0.23176 -0.13211 -0.16013 -0.07064 11 5 H 1S 0.25963 0.24398 0.13822 0.04723 0.10204 12 6 C 1S 0.23975 0.06009 -0.00924 -0.00421 0.02866 13 1PX 0.14982 -0.01600 0.08295 0.24102 0.00983 14 1PY -0.11931 -0.34620 -0.09885 -0.04841 -0.04943 15 1PZ 0.25305 -0.15523 0.15880 0.30677 0.14771 16 7 H 1S 0.18738 0.26311 0.05773 0.03523 0.03417 17 8 H 1S 0.24397 -0.14799 0.10461 0.23689 0.10508 18 9 C 1S -0.28058 0.00135 0.02507 -0.01991 -0.01980 19 1PX 0.07068 -0.13071 -0.20768 -0.18611 -0.14050 20 1PY 0.16663 -0.29708 0.03821 0.28637 -0.05517 21 1PZ 0.11731 -0.23158 -0.13221 -0.16015 -0.07105 22 10 H 1S -0.25959 0.24392 0.13831 0.04719 0.10242 23 11 C 1S -0.14376 0.01036 -0.00300 -0.02071 0.02211 24 1PX -0.03168 0.00549 0.20047 -0.11029 -0.11510 25 1PY 0.09374 -0.09567 -0.04511 -0.19049 0.56156 26 1PZ 0.04986 -0.13625 0.42600 -0.22197 -0.02958 27 12 H 1S -0.07766 -0.02107 0.28216 -0.07457 -0.25527 28 13 H 1S -0.12478 0.11909 -0.24207 0.19869 -0.17001 29 14 C 1S 0.14378 0.01034 -0.00309 -0.02074 0.02210 30 1PX 0.03202 0.00573 0.20040 -0.10968 -0.11658 31 1PY 0.09353 0.09578 0.04408 0.19100 -0.56124 32 1PZ -0.04958 -0.13628 0.42618 -0.22181 -0.03007 33 15 H 1S 0.12464 0.11918 -0.24215 0.19866 -0.17013 34 16 H 1S 0.07768 -0.02121 0.28215 -0.07458 -0.25516 11 12 13 14 15 O O O O O Eigenvalues -- -0.50174 -0.46228 -0.46105 -0.44022 -0.42925 1 1 C 1S -0.05070 0.00635 -0.05281 0.00567 -0.01052 2 1PX 0.08823 0.31442 0.10929 -0.07342 0.10648 3 1PY 0.48461 0.04546 -0.01224 0.32991 -0.05764 4 1PZ -0.11776 -0.22224 0.29796 -0.03678 0.23661 5 2 H 1S -0.18666 -0.08849 0.20184 -0.15794 0.18477 6 3 H 1S 0.34743 0.08399 -0.05516 0.26957 -0.06307 7 4 C 1S -0.06373 -0.02214 0.06583 0.04703 0.02019 8 1PX -0.14270 0.28105 -0.25517 -0.04324 -0.14673 9 1PY 0.00414 -0.18470 0.02872 -0.38700 -0.00470 10 1PZ -0.20149 -0.27887 -0.20298 0.19793 -0.13835 11 5 H 1S 0.12694 -0.05076 0.27361 -0.22192 0.16232 12 6 C 1S 0.05076 0.00772 0.05259 0.00579 0.01058 13 1PX -0.08656 0.31125 -0.11825 -0.07498 -0.10578 14 1PY 0.48480 -0.04715 -0.01024 -0.32995 -0.05620 15 1PZ 0.11763 -0.23042 -0.29139 -0.03803 -0.23672 16 7 H 1S -0.34731 0.08576 0.05228 0.26989 0.06215 17 8 H 1S 0.18677 -0.09403 -0.19897 -0.15903 -0.18419 18 9 C 1S 0.06367 -0.02402 -0.06529 0.04683 -0.02040 19 1PX 0.14283 0.28813 0.24728 -0.04117 0.14763 20 1PY 0.00392 0.18456 0.02212 0.38720 -0.00607 21 1PZ 0.20102 -0.27366 0.21030 0.19874 0.13688 22 10 H 1S -0.12680 -0.05803 -0.27161 -0.22307 -0.16158 23 11 C 1S 0.02234 -0.01000 0.00123 0.00357 0.00031 24 1PX 0.00006 -0.30481 -0.11530 0.16865 0.15841 25 1PY -0.00299 0.03434 -0.00209 0.10850 -0.00142 26 1PZ 0.04570 0.18572 -0.27236 -0.04890 0.37583 27 12 H 1S 0.03478 -0.02809 -0.20508 -0.00851 0.28236 28 13 H 1S -0.02481 -0.08862 0.20109 -0.03166 -0.27947 29 14 C 1S -0.02235 -0.01004 -0.00092 0.00355 -0.00037 30 1PX -0.00050 -0.30137 0.12328 0.16800 -0.15908 31 1PY -0.00404 -0.03378 -0.00158 -0.10892 -0.00050 32 1PZ -0.04533 0.19390 0.26712 -0.04980 -0.37552 33 15 H 1S 0.02424 -0.09485 -0.19841 -0.03100 0.27933 34 16 H 1S -0.03519 -0.02171 0.20577 -0.00922 -0.28245 16 17 18 19 20 O O V V V Eigenvalues -- -0.32754 -0.32532 0.01732 0.03066 0.09827 1 1 C 1S -0.05731 0.04476 0.08132 0.01825 0.04931 2 1PX -0.46764 0.03732 0.47970 -0.02985 0.34788 3 1PY 0.16048 -0.03904 -0.14536 -0.00648 -0.09872 4 1PZ 0.26450 0.04129 -0.28351 0.02132 -0.17985 5 2 H 1S -0.00609 0.09710 -0.01206 0.07278 -0.01734 6 3 H 1S 0.04127 -0.00892 -0.00709 0.00186 0.02129 7 4 C 1S -0.00052 -0.00637 0.00426 -0.01676 0.05363 8 1PX -0.20476 0.34288 -0.22892 0.34354 -0.30369 9 1PY 0.03544 -0.02249 0.04765 -0.00976 0.00335 10 1PZ 0.25262 -0.29792 0.20909 -0.29245 0.29853 11 5 H 1S -0.05374 0.00686 0.03358 0.01102 -0.00100 12 6 C 1S 0.05778 0.04416 0.08137 -0.01819 -0.04928 13 1PX 0.46831 0.03291 0.47991 0.03039 -0.34805 14 1PY 0.15948 0.03743 0.14394 -0.00645 -0.09764 15 1PZ -0.26443 0.04396 -0.28382 -0.02164 0.18002 16 7 H 1S -0.04135 -0.00857 -0.00714 -0.00182 -0.02123 17 8 H 1S 0.00704 0.09710 -0.01195 -0.07279 0.01731 18 9 C 1S 0.00046 -0.00636 0.00423 0.01676 -0.05366 19 1PX 0.20815 0.34071 -0.22863 -0.34373 0.30357 20 1PY 0.03507 0.02114 -0.04698 -0.00881 0.00245 21 1PZ -0.25558 -0.29558 0.20890 0.29280 -0.29864 22 10 H 1S 0.05373 0.00644 0.03354 -0.01093 0.00097 23 11 C 1S -0.02589 -0.07505 -0.04544 0.07016 0.05853 24 1PX -0.21556 0.47822 0.21452 -0.48690 -0.34839 25 1PY 0.02342 0.09939 0.04198 -0.06978 -0.05596 26 1PZ 0.10836 -0.18673 -0.09117 0.19730 0.14674 27 12 H 1S -0.05222 -0.00991 -0.04853 -0.04319 0.00067 28 13 H 1S -0.07586 -0.02302 -0.04272 -0.03124 -0.00188 29 14 C 1S 0.02518 -0.07524 -0.04534 -0.07016 -0.05851 30 1PX 0.22038 0.47605 0.21390 0.48708 0.34843 31 1PY 0.02194 -0.10069 -0.04241 -0.07089 -0.05673 32 1PZ -0.11009 -0.18519 -0.09077 -0.19711 -0.14650 33 15 H 1S 0.07572 -0.02400 -0.04286 0.03133 0.00198 34 16 H 1S 0.05202 -0.01021 -0.04853 0.04297 -0.00085 21 22 23 24 25 V V V V V Eigenvalues -- 0.18496 0.19366 0.20969 0.21010 0.21629 1 1 C 1S -0.03962 -0.14416 0.02937 -0.01831 0.14529 2 1PX 0.13040 0.22032 -0.00116 0.00918 -0.10997 3 1PY 0.22586 0.08918 0.00160 0.03980 -0.40391 4 1PZ 0.02708 0.31189 0.00563 -0.01827 0.07992 5 2 H 1S 0.07513 -0.20576 -0.01984 0.03833 -0.28594 6 3 H 1S -0.24694 0.04560 -0.02635 -0.02832 0.29835 7 4 C 1S -0.14325 0.07231 0.00611 0.02404 -0.24215 8 1PX 0.05798 0.29681 0.00652 0.00115 -0.07246 9 1PY 0.56912 0.06188 -0.03723 0.01680 -0.15066 10 1PZ 0.04734 0.29527 -0.00642 0.00448 -0.06966 11 5 H 1S -0.11078 0.31073 0.01460 -0.02060 0.16627 12 6 C 1S 0.03961 -0.14415 -0.02899 -0.01868 0.14506 13 1PX -0.12970 0.22018 0.00097 0.00908 -0.10858 14 1PY 0.22619 -0.08967 0.00226 -0.03975 0.40416 15 1PZ -0.02703 0.31170 -0.00541 -0.01818 0.08004 16 7 H 1S 0.24696 0.04550 0.02676 -0.02794 0.29847 17 8 H 1S -0.07525 -0.20563 0.01924 0.03846 -0.28608 18 9 C 1S 0.14325 0.07210 -0.00649 0.02384 -0.24183 19 1PX -0.05643 0.29674 -0.00675 0.00108 -0.07186 20 1PY 0.56924 -0.06275 -0.03695 -0.01746 0.15075 21 1PZ -0.04744 0.29511 0.00626 0.00457 -0.06947 22 10 H 1S 0.11091 0.31072 -0.01440 -0.02074 0.16625 23 11 C 1S 0.01091 0.00311 0.20547 -0.02347 0.01612 24 1PX -0.00020 -0.01145 -0.06609 -0.17309 -0.00048 25 1PY 0.02365 -0.00176 0.62737 0.02618 -0.01623 26 1PZ 0.00046 -0.00451 0.02922 -0.39892 -0.04752 27 12 H 1S 0.00911 0.00539 0.16243 0.41362 0.02780 28 13 H 1S 0.00325 -0.00743 0.16914 -0.36455 -0.06312 29 14 C 1S -0.01089 0.00308 -0.20503 -0.02637 0.01623 30 1PX 0.00026 -0.01141 0.07027 -0.17164 -0.00035 31 1PY 0.02366 0.00196 0.62758 -0.01638 0.01615 32 1PZ -0.00050 -0.00451 -0.02285 -0.39955 -0.04740 33 15 H 1S -0.00333 -0.00747 -0.16401 -0.36696 -0.06305 34 16 H 1S -0.00908 0.00532 -0.16839 0.41123 0.02772 26 27 28 29 30 V V V V V Eigenvalues -- 0.21823 0.22492 0.22902 0.23496 0.23826 1 1 C 1S 0.21329 -0.16722 0.39971 -0.00789 0.18631 2 1PX -0.23188 -0.01926 0.04592 0.01084 0.05130 3 1PY -0.03827 0.11563 0.14282 -0.01507 0.36957 4 1PZ -0.34141 -0.15146 0.14470 -0.01100 -0.00790 5 2 H 1S 0.20152 0.31448 -0.32111 -0.00339 -0.02452 6 3 H 1S -0.14877 -0.00103 -0.38454 -0.00040 -0.43391 7 4 C 1S -0.35217 0.34024 -0.00595 -0.07364 0.15156 8 1PX -0.24857 -0.13168 -0.05847 0.04255 0.07832 9 1PY -0.03073 -0.05530 -0.03342 -0.00497 -0.28455 10 1PZ -0.17381 -0.15552 -0.08071 0.07037 0.10172 11 5 H 1S 0.04823 -0.39962 -0.05206 0.11423 0.11021 12 6 C 1S -0.21352 0.16644 0.39967 0.00852 -0.18675 13 1PX 0.23213 0.01951 0.04564 -0.01081 -0.05030 14 1PY -0.03911 0.11593 -0.14235 -0.01520 0.36995 15 1PZ 0.34128 0.15100 0.14501 0.01126 0.00768 16 7 H 1S 0.14854 0.00177 -0.38409 -0.00015 0.43442 17 8 H 1S -0.20126 -0.31378 -0.32154 0.00281 0.02477 18 9 C 1S 0.35239 -0.34035 -0.00689 0.07361 -0.15141 19 1PX 0.24872 0.13172 -0.05802 -0.04266 -0.07908 20 1PY -0.03144 -0.05555 0.03316 -0.00482 -0.28454 21 1PZ 0.17397 0.15573 -0.08019 -0.07049 -0.10159 22 10 H 1S -0.04822 0.39990 -0.05102 -0.11427 -0.11038 23 11 C 1S -0.00706 0.08886 0.09897 0.47077 -0.02709 24 1PX -0.01917 0.03855 0.02242 0.13217 0.00491 25 1PY -0.00759 0.02372 -0.06806 0.03075 -0.04034 26 1PZ 0.00285 0.01452 -0.01950 0.06215 0.02915 27 12 H 1S 0.00302 -0.07162 -0.07821 -0.40774 -0.02307 28 13 H 1S 0.00445 -0.03586 -0.10330 -0.25312 0.01908 29 14 C 1S 0.00705 -0.08903 0.09957 -0.47072 0.02715 30 1PX 0.01918 -0.03846 0.02267 -0.13200 -0.00497 31 1PY -0.00765 0.02372 0.06786 0.03120 -0.04024 32 1PZ -0.00275 -0.01437 -0.01958 -0.06231 -0.02916 33 15 H 1S -0.00435 0.03615 -0.10377 0.25300 -0.01910 34 16 H 1S -0.00308 0.07164 -0.07846 0.40777 0.02296 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24445 0.24462 0.24928 1 1 C 1S 0.09239 0.00194 0.10183 0.31156 2 1PX -0.12639 0.00610 0.04614 0.02332 3 1PY 0.14338 0.02416 -0.01208 -0.08949 4 1PZ -0.22878 -0.00878 0.05746 0.17357 5 2 H 1S 0.17201 0.01215 -0.12907 -0.38421 6 3 H 1S -0.19924 -0.02641 -0.06092 -0.10421 7 4 C 1S -0.29818 0.01313 0.01743 0.06281 8 1PX 0.06783 0.00919 -0.03891 -0.19784 9 1PY -0.24357 -0.02334 0.01585 0.05218 10 1PZ 0.12834 0.01326 -0.02923 -0.26120 11 5 H 1S 0.39648 0.00955 -0.05198 -0.28367 12 6 C 1S 0.09234 0.00450 0.10151 -0.31183 13 1PX -0.12695 -0.00315 0.04645 -0.02373 14 1PY -0.14297 0.02471 0.01057 -0.08952 15 1PZ -0.22868 0.01226 0.05672 -0.17373 16 7 H 1S -0.19905 0.02234 -0.06218 0.10435 17 8 H 1S 0.17206 -0.02010 -0.12789 0.38456 18 9 C 1S -0.29817 -0.01205 0.01807 -0.06286 19 1PX 0.06835 -0.01164 -0.03819 0.19811 20 1PY 0.24330 -0.02421 -0.01436 0.05181 21 1PZ 0.12801 -0.01503 -0.02817 0.26122 22 10 H 1S 0.39620 -0.01270 -0.05109 0.28379 23 11 C 1S -0.04536 0.09643 -0.36231 0.06485 24 1PX -0.00376 -0.16585 -0.04688 -0.01048 25 1PY 0.03342 0.01404 0.27267 -0.01625 26 1PZ 0.00759 -0.44937 0.06155 0.00084 27 12 H 1S 0.04105 0.28115 0.32290 -0.05581 28 13 H 1S 0.04596 -0.41461 0.38716 -0.05699 29 14 C 1S -0.04529 -0.11847 -0.35567 -0.06471 30 1PX -0.00386 0.16240 -0.05763 0.01045 31 1PY -0.03337 -0.00362 -0.27283 -0.01616 32 1PZ 0.00744 0.45238 0.03348 -0.00093 33 15 H 1S 0.04582 0.43757 0.36091 0.05680 34 16 H 1S 0.04105 -0.26082 0.33948 0.05572 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12397 2 1PX 0.03120 0.98514 3 1PY 0.03046 -0.00278 1.08810 4 1PZ 0.03544 0.02431 -0.04797 1.07119 5 2 H 1S 0.55217 0.24622 -0.30655 0.70789 0.85080 6 3 H 1S 0.55285 0.07374 0.80662 -0.10586 -0.00634 7 4 C 1S 0.29851 -0.33428 -0.25577 -0.27032 0.00167 8 1PX 0.36439 0.19549 -0.34456 -0.51659 -0.02995 9 1PY 0.23843 -0.30704 -0.06581 -0.18013 -0.00603 10 1PZ 0.25170 -0.62763 -0.12697 0.07674 0.00069 11 5 H 1S -0.01270 0.01418 0.00701 0.02011 0.07757 12 6 C 1S -0.03375 -0.04138 0.02952 0.01853 0.00452 13 1PX -0.04142 -0.22931 0.07257 0.12791 0.00088 14 1PY -0.02939 -0.07187 0.02694 0.04437 0.01640 15 1PZ 0.01854 0.12803 -0.04481 -0.11508 0.00241 16 7 H 1S 0.01342 0.01322 -0.00998 -0.00219 0.00060 17 8 H 1S 0.00453 0.00084 -0.01640 0.00242 0.04880 18 9 C 1S -0.00276 0.00243 0.01310 -0.00891 -0.01652 19 1PX 0.00708 0.00222 -0.01873 0.01479 0.03882 20 1PY -0.00749 0.02567 0.01552 0.00068 -0.01712 21 1PZ -0.01581 0.02078 0.00111 -0.01490 -0.03443 22 10 H 1S 0.03983 -0.05912 -0.02663 -0.02003 0.00758 23 11 C 1S -0.00427 0.00869 0.00407 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-0.01492 16 7 H 1S 0.00219 0.04892 -0.00318 -0.06703 0.00973 17 8 H 1S 0.00060 -0.01652 0.03887 0.01701 -0.03443 18 9 C 1S 0.04892 0.28493 -0.01720 -0.48755 0.03098 19 1PX -0.00299 -0.01592 0.36988 0.01219 -0.24250 20 1PY 0.06704 0.48762 -0.01493 -0.64801 0.01701 21 1PZ 0.00970 0.03078 -0.24265 -0.01600 0.31169 22 10 H 1S -0.01274 -0.01954 0.00767 0.01993 -0.01000 23 11 C 1S 0.00903 -0.00625 -0.03937 0.00584 0.02952 24 1PX 0.00546 0.01329 0.21616 -0.02351 -0.17258 25 1PY 0.01367 0.00011 0.02910 -0.00581 -0.02447 26 1PZ -0.00214 -0.00549 -0.08644 0.01123 0.06755 27 12 H 1S -0.00198 0.00204 0.00867 -0.00214 -0.00721 28 13 H 1S -0.00232 0.00161 0.00248 0.00098 -0.00104 29 14 C 1S -0.00498 -0.00181 -0.02101 0.00432 0.02366 30 1PX 0.00258 0.00221 -0.00768 -0.00047 0.01324 31 1PY 0.00106 -0.00069 -0.02388 0.00602 0.02094 32 1PZ -0.00024 0.00571 -0.00269 0.00784 0.00320 33 15 H 1S 0.00620 0.00072 -0.02830 0.00434 0.02085 34 16 H 1S 0.00680 0.00802 -0.03154 0.00800 0.03349 11 12 13 14 15 11 5 H 1S 0.86250 12 6 C 1S 0.03982 1.12396 13 1PX -0.05911 0.03115 0.98522 14 1PY 0.02676 -0.03052 0.00307 1.08813 15 1PZ -0.01998 0.03543 0.02444 0.04792 1.07116 16 7 H 1S -0.01274 0.55285 0.07155 -0.80688 -0.10548 17 8 H 1S 0.00759 0.55216 0.24739 0.30624 0.70762 18 9 C 1S -0.01954 0.29853 -0.33373 0.25653 -0.27029 19 1PX 0.00763 0.36386 0.19677 0.34363 -0.51635 20 1PY -0.01995 -0.23927 0.30617 -0.06737 0.18139 21 1PZ -0.01000 0.25168 -0.62748 0.12859 0.07710 22 10 H 1S -0.01511 -0.01270 0.01419 -0.00703 0.02011 23 11 C 1S 0.00346 0.01378 0.10913 0.04812 -0.06676 24 1PX -0.00330 -0.13459 -0.40010 -0.14854 0.22224 25 1PY -0.00006 -0.01932 -0.08543 -0.01706 0.04972 26 1PZ 0.00161 0.04818 0.17422 0.05785 -0.09451 27 12 H 1S 0.00248 -0.00046 0.02483 0.00034 -0.01254 28 13 H 1S 0.00308 0.00668 0.01389 0.00269 -0.01081 29 14 C 1S 0.00422 -0.00428 0.00868 -0.00410 -0.01256 30 1PX -0.02534 0.03244 0.00869 0.00739 0.01817 31 1PY 0.00146 -0.00094 0.02252 0.01013 -0.01459 32 1PZ 0.00862 -0.01400 -0.00308 -0.00283 -0.00978 33 15 H 1S 0.00669 0.00885 0.03351 0.01339 -0.01847 34 16 H 1S 0.00014 0.00896 0.03437 0.01411 -0.02079 16 17 18 19 20 16 7 H 1S 0.86535 17 8 H 1S -0.00632 0.85079 18 9 C 1S -0.01343 0.00167 1.10055 19 1PX -0.01604 -0.02993 -0.05282 1.00962 20 1PY 0.00253 0.00611 -0.02893 0.02692 0.99303 21 1PZ -0.00265 0.00069 -0.03459 0.00528 0.02304 22 10 H 1S -0.01992 0.07758 0.56719 -0.42621 -0.37964 23 11 C 1S -0.00498 0.00534 -0.00182 -0.02101 -0.00425 24 1PX 0.00260 -0.02225 0.00221 -0.00767 0.00049 25 1PY -0.00105 0.00136 0.00068 0.02389 0.00595 26 1PZ -0.00026 0.01240 0.00571 -0.00271 -0.00783 27 12 H 1S 0.00680 0.00606 0.00802 -0.03160 -0.00790 28 13 H 1S 0.00618 0.00105 0.00072 -0.02820 -0.00424 29 14 C 1S 0.00904 -0.00851 -0.00625 -0.03934 -0.00574 30 1PX 0.00538 0.05383 0.01331 0.21612 0.02289 31 1PY -0.01368 -0.00741 -0.00014 -0.02958 -0.00576 32 1PZ -0.00214 -0.01925 -0.00548 -0.08631 -0.01097 33 15 H 1S -0.00234 0.00253 0.00161 0.00247 -0.00099 34 16 H 1S -0.00197 0.00586 0.00203 0.00866 0.00211 21 22 23 24 25 21 1PZ 1.05068 22 10 H 1S -0.56389 0.86250 23 11 C 1S 0.02366 0.00421 1.11900 24 1PX 0.01320 -0.02529 0.01102 1.02279 25 1PY -0.02097 -0.00140 -0.05838 -0.00968 1.02276 26 1PZ 0.00321 0.00863 -0.00609 0.03905 0.00806 27 12 H 1S 0.03354 0.00014 0.55473 0.38387 -0.39938 28 13 H 1S 0.02077 0.00670 0.55442 -0.14526 -0.39596 29 14 C 1S 0.02951 0.00346 0.30557 -0.07329 0.49439 30 1PX -0.17259 -0.00330 -0.07470 0.66122 0.05015 31 1PY 0.02485 0.00007 -0.49423 -0.05340 -0.64644 32 1PZ 0.06746 0.00160 0.03005 -0.22470 -0.02026 33 15 H 1S -0.00104 0.00308 -0.00745 0.01685 -0.01204 34 16 H 1S -0.00720 0.00247 -0.00971 0.01898 -0.01501 26 27 28 29 30 26 1PZ 1.11573 27 12 H 1S 0.59463 0.86256 28 13 H 1S -0.69527 -0.01057 0.85615 29 14 C 1S 0.03057 -0.00972 -0.00744 1.11900 30 1PX -0.22497 0.01909 0.01684 0.01122 1.02289 31 1PY 0.02001 0.01498 0.01200 0.05835 0.00964 32 1PZ 0.19368 -0.01897 0.00266 -0.00605 0.03900 33 15 H 1S 0.00262 0.07689 -0.02617 0.55445 -0.14379 34 16 H 1S -0.01898 -0.02605 0.07693 0.55472 0.38454 31 32 33 34 31 1PY 1.02274 32 1PZ -0.00825 1.11572 33 15 H 1S 0.39707 -0.69490 0.85613 34 16 H 1S 0.39772 0.59534 -0.01059 0.86256 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12397 2 1PX 0.00000 0.98514 3 1PY 0.00000 0.00000 1.08810 4 1PZ 0.00000 0.00000 0.00000 1.07119 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 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 0.86535 7 4 C 1S 0.00000 1.10056 8 1PX 0.00000 0.00000 1.00952 9 1PY 0.00000 0.00000 0.00000 0.99315 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.05072 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 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 0.86250 12 6 C 1S 0.00000 1.12396 13 1PX 0.00000 0.00000 0.98522 14 1PY 0.00000 0.00000 0.00000 1.08813 15 1PZ 0.00000 0.00000 0.00000 0.00000 1.07116 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 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 0.86535 17 8 H 1S 0.00000 0.85079 18 9 C 1S 0.00000 0.00000 1.10055 19 1PX 0.00000 0.00000 0.00000 1.00962 20 1PY 0.00000 0.00000 0.00000 0.00000 0.99303 21 1PZ 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 1PZ 1.05068 22 10 H 1S 0.00000 0.86250 23 11 C 1S 0.00000 0.00000 1.11900 24 1PX 0.00000 0.00000 0.00000 1.02279 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02276 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 1.11573 27 12 H 1S 0.00000 0.86256 28 13 H 1S 0.00000 0.00000 0.85615 29 14 C 1S 0.00000 0.00000 0.00000 1.11900 30 1PX 0.00000 0.00000 0.00000 0.00000 1.02289 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PY 1.02274 32 1PZ 0.00000 1.11572 33 15 H 1S 0.00000 0.00000 0.85613 34 16 H 1S 0.00000 0.00000 0.00000 0.86256 Gross orbital populations: 1 1 1 C 1S 1.12397 2 1PX 0.98514 3 1PY 1.08810 4 1PZ 1.07119 5 2 H 1S 0.85080 6 3 H 1S 0.86535 7 4 C 1S 1.10056 8 1PX 1.00952 9 1PY 0.99315 10 1PZ 1.05072 11 5 H 1S 0.86250 12 6 C 1S 1.12396 13 1PX 0.98522 14 1PY 1.08813 15 1PZ 1.07116 16 7 H 1S 0.86535 17 8 H 1S 0.85079 18 9 C 1S 1.10055 19 1PX 1.00962 20 1PY 0.99303 21 1PZ 1.05068 22 10 H 1S 0.86250 23 11 C 1S 1.11900 24 1PX 1.02279 25 1PY 1.02276 26 1PZ 1.11573 27 12 H 1S 0.86256 28 13 H 1S 0.85615 29 14 C 1S 1.11900 30 1PX 1.02289 31 1PY 1.02274 32 1PZ 1.11572 33 15 H 1S 0.85613 34 16 H 1S 0.86256 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268396 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.850799 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.865350 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153958 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862496 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.268459 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 0.865349 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850791 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.153879 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862502 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280284 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862557 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 H 0.000000 0.000000 0.000000 0.000000 9 C 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 0.856146 0.000000 0.000000 0.000000 14 C 0.000000 4.280342 0.000000 0.000000 15 H 0.000000 0.000000 0.856131 0.000000 16 H 0.000000 0.000000 0.000000 0.862563 Mulliken charges: 1 1 C -0.268396 2 H 0.149201 3 H 0.134650 4 C -0.153958 5 H 0.137504 6 C -0.268459 7 H 0.134651 8 H 0.149209 9 C -0.153879 10 H 0.137498 11 C -0.280284 12 H 0.137443 13 H 0.143854 14 C -0.280342 15 H 0.143869 16 H 0.137437 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015455 4 C -0.016453 6 C 0.015401 9 C -0.016380 11 C 0.001014 14 C 0.000964 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5319 Y= -0.0005 Z= 0.1476 Tot= 0.5519 N-N= 1.440471847514D+02 E-N=-2.461443217686D+02 KE=-2.102711713560D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057658 -1.075207 2 O -0.952671 -0.971436 3 O -0.926221 -0.941270 4 O -0.805968 -0.818327 5 O -0.751844 -0.777569 6 O -0.656495 -0.680204 7 O -0.619256 -0.613083 8 O -0.588259 -0.586500 9 O -0.530475 -0.499577 10 O -0.512347 -0.489808 11 O -0.501738 -0.505156 12 O -0.462283 -0.453820 13 O -0.461051 -0.480583 14 O -0.440224 -0.447714 15 O -0.429247 -0.457705 16 O -0.327544 -0.360865 17 O -0.325324 -0.354734 18 V 0.017324 -0.260066 19 V 0.030658 -0.254566 20 V 0.098273 -0.218321 21 V 0.184959 -0.168033 22 V 0.193656 -0.188113 23 V 0.209691 -0.151704 24 V 0.210097 -0.237062 25 V 0.216290 -0.211620 26 V 0.218229 -0.178912 27 V 0.224923 -0.243693 28 V 0.229024 -0.244548 29 V 0.234959 -0.245858 30 V 0.238256 -0.188992 31 V 0.239732 -0.207082 32 V 0.244451 -0.201771 33 V 0.244617 -0.228575 34 V 0.249279 -0.209653 Total kinetic energy from orbitals=-2.102711713560D+01 1|1| IMPERIAL COLLEGE-CHWS-287|FTS|RPM6|ZDO|C6H10|FD915|11-Mar-2018|0| |# opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,0.0455474382,1.4558919832 ,0.5248539688|H,0.2279353324,0.9998386464,1.4929211464|H,0.4705623192, 2.4463318984,0.4302057931|C,-0.9953587669,1.0499576644,-0.2848418728|H ,-1.3952896787,1.7246977912,-1.0412592329|C,-0.7852787479,-1.239348022 7,0.4888925111|H,-0.9912851387,-2.2945082292,0.3673799108|H,-0.3844135 775,-0.988852209,1.4660875273|C,-1.4111294725,-0.2983163217,-0.3026702 739|H,-2.1161680731,-0.6121280704,-1.0719759384|C,1.188836732,-1.08496 7719,-0.253356884|H,1.5219103094,-1.7802383586,0.5069809087|H,0.878717 9974,-1.5543958378,-1.1791297126|C,1.5960627533,0.2353061803,-0.234940 1113|H,1.6120826862,0.8210932277,-1.1460966772|H,2.2560878872,0.602807 3769,0.5407769369||Version=EM64W-G09RevD.01|State=1-A|HF=0.1128602|RMS D=9.380e-009|RMSF=1.953e-005|Dipole=0.1993683,-0.0622085,0.0594824|PG= C01 [X(C6H10)]||@ YOU KNOW YOU'RE A TEACHER WHEN YOU SAY 2, WRITE 3, AND MEAN 4. -- RONALD ANSTROM, HIGH SCHOOL TEACHER, UNDERWOOD, N.D. 1974 Job cpu time: 0 days 0 hours 0 minutes 17.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 11 15:14:13 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,29=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=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 1\DA_butadiene_ethene\SUCCESS\BUTADIENE_ETHENE_transitionstate_PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0455474382,1.4558919832,0.5248539688 H,0,0.2279353324,0.9998386464,1.4929211464 H,0,0.4705623192,2.4463318984,0.4302057931 C,0,-0.9953587669,1.0499576644,-0.2848418728 H,0,-1.3952896787,1.7246977912,-1.0412592329 C,0,-0.7852787479,-1.2393480227,0.4888925111 H,0,-0.9912851387,-2.2945082292,0.3673799108 H,0,-0.3844135775,-0.988852209,1.4660875273 C,0,-1.4111294725,-0.2983163217,-0.3026702739 H,0,-2.1161680731,-0.6121280704,-1.0719759384 C,0,1.188836732,-1.084967719,-0.253356884 H,0,1.5219103094,-1.7802383586,0.5069809087 H,0,0.8787179974,-1.5543958378,-1.1791297126 C,0,1.5960627533,0.2353061803,-0.2349401113 H,0,1.6120826862,0.8210932277,-1.1460966772 H,0,2.2560878872,0.6028073769,0.5407769369 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0855 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0819 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3798 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.1145 calculate D2E/DX2 analytically ! ! R5 R(2,16) 2.2754 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.0897 calculate D2E/DX2 analytically ! ! R7 R(4,9) 1.411 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0819 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0855 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.3798 calculate D2E/DX2 analytically ! ! R11 R(6,11) 2.1147 calculate D2E/DX2 analytically ! ! R12 R(8,12) 2.276 calculate D2E/DX2 analytically ! ! R13 R(9,10) 1.0897 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0828 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0833 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.3818 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0833 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0828 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.366 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.7669 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 87.4053 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 120.9526 calculate D2E/DX2 analytically ! ! A5 A(3,1,14) 102.0604 calculate D2E/DX2 analytically ! ! A6 A(4,1,14) 99.9326 calculate D2E/DX2 analytically ! ! A7 A(1,2,16) 81.3672 calculate D2E/DX2 analytically ! ! A8 A(1,4,5) 120.136 calculate D2E/DX2 analytically ! ! A9 A(1,4,9) 120.7177 calculate D2E/DX2 analytically ! ! A10 A(5,4,9) 118.3434 calculate D2E/DX2 analytically ! ! A11 A(7,6,8) 113.3577 calculate D2E/DX2 analytically ! ! A12 A(7,6,9) 120.9536 calculate D2E/DX2 analytically ! ! A13 A(7,6,11) 102.0946 calculate D2E/DX2 analytically ! ! A14 A(8,6,9) 121.7732 calculate D2E/DX2 analytically ! ! A15 A(8,6,11) 87.3857 calculate D2E/DX2 analytically ! ! A16 A(9,6,11) 99.9206 calculate D2E/DX2 analytically ! ! A17 A(6,8,12) 81.3568 calculate D2E/DX2 analytically ! ! A18 A(4,9,6) 120.7156 calculate D2E/DX2 analytically ! ! A19 A(4,9,10) 118.3428 calculate D2E/DX2 analytically ! ! A20 A(6,9,10) 120.1382 calculate D2E/DX2 analytically ! ! A21 A(6,11,12) 89.6454 calculate D2E/DX2 analytically ! ! A22 A(6,11,13) 90.0619 calculate D2E/DX2 analytically ! ! A23 A(6,11,14) 109.889 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 114.1981 calculate D2E/DX2 analytically ! ! A25 A(12,11,14) 120.8981 calculate D2E/DX2 analytically ! ! A26 A(13,11,14) 120.65 calculate D2E/DX2 analytically ! ! A27 A(8,12,11) 79.3388 calculate D2E/DX2 analytically ! ! A28 A(1,14,11) 109.8911 calculate D2E/DX2 analytically ! ! A29 A(1,14,15) 90.0532 calculate D2E/DX2 analytically ! ! A30 A(1,14,16) 89.6353 calculate D2E/DX2 analytically ! ! A31 A(11,14,15) 120.6511 calculate D2E/DX2 analytically ! ! A32 A(11,14,16) 120.8967 calculate D2E/DX2 analytically ! ! A33 A(15,14,16) 114.2054 calculate D2E/DX2 analytically ! ! A34 A(2,16,14) 79.3786 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,16) -79.3658 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,16) 122.7351 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,16) 22.6548 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,5) 156.9422 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,9) -33.4885 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,5) 0.6915 calculate D2E/DX2 analytically ! ! D7 D(3,1,4,9) 170.2608 calculate D2E/DX2 analytically ! ! D8 D(14,1,4,5) -109.9407 calculate D2E/DX2 analytically ! ! D9 D(14,1,4,9) 59.6286 calculate D2E/DX2 analytically ! ! D10 D(2,1,14,11) 69.7839 calculate D2E/DX2 analytically ! ! D11 D(2,1,14,15) -167.3628 calculate D2E/DX2 analytically ! ! D12 D(2,1,14,16) -53.1572 calculate D2E/DX2 analytically ! ! D13 D(3,1,14,11) -176.8697 calculate D2E/DX2 analytically ! ! D14 D(3,1,14,15) -54.0165 calculate D2E/DX2 analytically ! ! D15 D(3,1,14,16) 60.1891 calculate D2E/DX2 analytically ! ! D16 D(4,1,14,11) -52.025 calculate D2E/DX2 analytically ! ! D17 D(4,1,14,15) 70.8283 calculate D2E/DX2 analytically ! ! D18 D(4,1,14,16) -174.9661 calculate D2E/DX2 analytically ! ! D19 D(1,2,16,14) -49.8647 calculate D2E/DX2 analytically ! ! D20 D(1,4,9,6) -0.0212 calculate D2E/DX2 analytically ! ! D21 D(1,4,9,10) -169.7711 calculate D2E/DX2 analytically ! ! D22 D(5,4,9,6) 169.7311 calculate D2E/DX2 analytically ! ! D23 D(5,4,9,10) -0.0187 calculate D2E/DX2 analytically ! ! D24 D(7,6,8,12) 79.3735 calculate D2E/DX2 analytically ! ! D25 D(9,6,8,12) -122.73 calculate D2E/DX2 analytically ! ! D26 D(11,6,8,12) -22.6756 calculate D2E/DX2 analytically ! ! D27 D(7,6,9,4) -170.2782 calculate D2E/DX2 analytically ! ! D28 D(7,6,9,10) -0.7118 calculate D2E/DX2 analytically ! ! D29 D(8,6,9,4) 33.4758 calculate D2E/DX2 analytically ! ! D30 D(8,6,9,10) -156.9578 calculate D2E/DX2 analytically ! ! D31 D(11,6,9,4) -59.6117 calculate D2E/DX2 analytically ! ! D32 D(11,6,9,10) 109.9547 calculate D2E/DX2 analytically ! ! D33 D(7,6,11,12) -60.095 calculate D2E/DX2 analytically ! ! D34 D(7,6,11,13) 54.1032 calculate D2E/DX2 analytically ! ! D35 D(7,6,11,14) 176.9585 calculate D2E/DX2 analytically ! ! D36 D(8,6,11,12) 53.2402 calculate D2E/DX2 analytically ! ! D37 D(8,6,11,13) 167.4384 calculate D2E/DX2 analytically ! ! D38 D(8,6,11,14) -69.7064 calculate D2E/DX2 analytically ! ! D39 D(9,6,11,12) 175.0514 calculate D2E/DX2 analytically ! ! D40 D(9,6,11,13) -70.7504 calculate D2E/DX2 analytically ! ! D41 D(9,6,11,14) 52.1049 calculate D2E/DX2 analytically ! ! D42 D(6,8,12,11) 49.9361 calculate D2E/DX2 analytically ! ! D43 D(6,11,12,8) -22.8554 calculate D2E/DX2 analytically ! ! D44 D(13,11,12,8) -112.7639 calculate D2E/DX2 analytically ! ! D45 D(14,11,12,8) 90.2715 calculate D2E/DX2 analytically ! ! D46 D(6,11,14,1) -0.0487 calculate D2E/DX2 analytically ! ! D47 D(6,11,14,15) -102.4973 calculate D2E/DX2 analytically ! ! D48 D(6,11,14,16) 101.9932 calculate D2E/DX2 analytically ! ! D49 D(12,11,14,1) -102.1027 calculate D2E/DX2 analytically ! ! D50 D(12,11,14,15) 155.4488 calculate D2E/DX2 analytically ! ! D51 D(12,11,14,16) -0.0608 calculate D2E/DX2 analytically ! ! D52 D(13,11,14,1) 102.4088 calculate D2E/DX2 analytically ! ! D53 D(13,11,14,15) -0.0397 calculate D2E/DX2 analytically ! ! D54 D(13,11,14,16) -155.5493 calculate D2E/DX2 analytically ! ! D55 D(1,14,16,2) 22.8331 calculate D2E/DX2 analytically ! ! D56 D(11,14,16,2) -90.2893 calculate D2E/DX2 analytically ! ! D57 D(15,14,16,2) 112.7275 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 0.045547 1.455892 0.524854 2 1 0 0.227935 0.999839 1.492921 3 1 0 0.470562 2.446332 0.430206 4 6 0 -0.995359 1.049958 -0.284842 5 1 0 -1.395290 1.724698 -1.041259 6 6 0 -0.785279 -1.239348 0.488893 7 1 0 -0.991285 -2.294508 0.367380 8 1 0 -0.384414 -0.988852 1.466088 9 6 0 -1.411129 -0.298316 -0.302670 10 1 0 -2.116168 -0.612128 -1.071976 11 6 0 1.188837 -1.084968 -0.253357 12 1 0 1.521910 -1.780238 0.506981 13 1 0 0.878718 -1.554396 -1.179130 14 6 0 1.596063 0.235306 -0.234940 15 1 0 1.612083 0.821093 -1.146097 16 1 0 2.256088 0.602807 0.540777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085543 0.000000 3 H 1.081928 1.811236 0.000000 4 C 1.379810 2.158565 2.147109 0.000000 5 H 2.144989 3.095537 2.483419 1.089673 0.000000 6 C 2.820618 2.654926 3.894203 2.425638 3.391024 7 H 3.894268 3.688640 4.961503 3.407471 4.278025 8 H 2.654724 2.081005 3.688431 2.756039 3.830406 9 C 2.425686 2.756064 3.407487 1.411037 2.153683 10 H 3.391104 3.830399 4.278072 2.153677 2.445683 11 C 2.892869 2.884309 3.667868 3.054441 3.897784 12 H 3.557036 3.221068 4.356044 3.869578 4.815774 13 H 3.558028 3.753330 4.331556 3.330851 3.992815 14 C 2.114525 2.332764 2.568619 2.716912 3.437532 15 H 2.376779 2.985336 2.535587 2.755520 3.141939 16 H 2.369493 2.275437 2.568834 3.384301 4.134493 6 7 8 9 10 6 C 0.000000 7 H 1.081927 0.000000 8 H 1.085519 1.811129 0.000000 9 C 1.379783 2.147095 2.158585 0.000000 10 H 2.144990 2.483447 3.095587 1.089674 0.000000 11 C 2.114687 2.569287 2.332562 2.716814 3.437553 12 H 2.369812 2.569069 2.276016 3.384428 4.134392 13 H 2.377065 2.537000 2.985384 2.754872 3.141448 14 C 2.892979 3.668395 2.883461 3.054922 3.898645 15 H 3.558925 4.333025 3.753053 3.332305 3.994931 16 H 3.556141 4.355449 3.218979 3.869355 4.815980 11 12 13 14 15 11 C 0.000000 12 H 1.082799 0.000000 13 H 1.083324 1.818700 0.000000 14 C 1.381773 2.149038 2.146884 0.000000 15 H 2.146902 3.083460 2.486335 1.083333 0.000000 16 H 2.149013 2.493805 3.083627 1.082787 1.818773 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 -0.377876 1.410765 0.509559 2 1 0 -0.063016 1.040750 1.480310 3 1 0 -0.262954 2.481018 0.400390 4 6 0 -1.259322 0.706934 -0.285143 5 1 0 -1.844872 1.224874 -1.044258 6 6 0 -0.381233 -1.409851 0.509780 7 1 0 -0.269286 -2.480481 0.401212 8 1 0 -0.064846 -1.040254 1.480166 9 6 0 -1.261149 -0.704102 -0.284870 10 1 0 -1.848291 -1.220807 -1.043598 11 6 0 1.455469 -0.692556 -0.254363 12 1 0 1.983161 -1.249688 0.509573 13 1 0 1.290443 -1.244144 -1.172028 14 6 0 1.457351 0.689215 -0.253673 15 1 0 1.294466 1.242188 -1.170896 16 1 0 1.985749 1.244116 0.511382 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991623 3.8663740 2.4556230 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.714082053036 2.665959282836 0.962927580512 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 -0.119083097626 1.966732245350 2.797379837915 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 -0.496910954999 4.688444923670 0.756627394933 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 -2.379772879752 1.335911273801 -0.538841431225 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 -3.486302167270 2.314676003925 -1.973360742188 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 -0.720425267640 -2.664231857380 0.963344552012 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 -0.508877650273 -4.687428841573 0.758180548223 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 17 - 17 -0.122541377260 -1.965796091372 2.797108623582 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 C9 Shell 9 SP 6 bf 18 - 21 -2.383225772781 -1.330560240618 -0.538325483774 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 H10 Shell 10 S 6 bf 22 - 22 -3.492763786366 -2.306989981805 -1.972114698875 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 2.750437968520 -1.308741366170 -0.480676435891 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 3.747631757258 -2.361568012387 0.962952912825 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 2.438584792293 -2.351091049459 -2.214812208243 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 2.753993770626 1.302427583659 -0.479372082370 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 2.446187013213 2.347395114229 -2.212673300054 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 3.752520875405 2.351037632661 0.966371436297 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 144.0471847514 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: "H:\3rd Year\Computational_Transition_States\Exercise 1\DA_butadiene_ethene\SUCCESS\BUTADIENE_ETHENE_transitionstate_PM6.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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860240071 A.U. after 2 cycles NFock= 1 Conv=0.27D-08 -V/T= 1.0054 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.53D-01 Max=3.92D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.29D-02 Max=2.20D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=4.89D-03 Max=3.26D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.41D-04 Max=8.91D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.67D-04 Max=1.21D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.69D-05 Max=1.11D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.46D-06 Max=1.11D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=3.54D-07 Max=1.96D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 20 RMS=4.38D-08 Max=3.03D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=6.92D-09 Max=4.80D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 54.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.05766 -0.95267 -0.92622 -0.80597 -0.75184 Alpha occ. eigenvalues -- -0.65650 -0.61926 -0.58826 -0.53048 -0.51235 Alpha occ. eigenvalues -- -0.50174 -0.46228 -0.46105 -0.44022 -0.42925 Alpha occ. eigenvalues -- -0.32754 -0.32532 Alpha virt. eigenvalues -- 0.01732 0.03066 0.09827 0.18496 0.19366 Alpha virt. eigenvalues -- 0.20969 0.21010 0.21629 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22902 0.23496 0.23826 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24462 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05766 -0.95267 -0.92622 -0.80597 -0.75184 1 1 C 1S 0.34934 -0.08911 0.47063 0.36865 -0.04150 2 1PX -0.04158 0.11788 -0.05605 0.05859 0.16481 3 1PY -0.09840 0.03968 0.01118 0.08491 0.02286 4 1PZ -0.05783 0.03543 -0.05756 0.12100 0.05064 5 2 H 1S 0.16150 -0.00769 0.17528 0.23628 0.03386 6 3 H 1S 0.12146 -0.01620 0.22683 0.21650 0.00725 7 4 C 1S 0.42078 -0.30393 0.28792 -0.26965 -0.18308 8 1PX 0.08908 0.01599 0.08334 0.15015 0.01578 9 1PY -0.06863 0.06951 0.20455 0.20377 -0.12125 10 1PZ 0.05900 -0.01160 0.06467 0.17732 -0.00878 11 5 H 1S 0.13873 -0.12359 0.13523 -0.18306 -0.11901 12 6 C 1S 0.34933 -0.08950 -0.47053 0.36877 0.04120 13 1PX -0.04137 0.11781 0.05602 0.05831 -0.16477 14 1PY 0.09850 -0.03994 0.01107 -0.08502 0.02326 15 1PZ -0.05784 0.03548 0.05752 0.12101 -0.05067 16 7 H 1S 0.12143 -0.01641 -0.22678 0.21656 -0.00737 17 8 H 1S 0.16151 -0.00780 -0.17525 0.23631 -0.03405 18 9 C 1S 0.42078 -0.30416 -0.28771 -0.26952 0.18329 19 1PX 0.08927 0.01573 -0.08287 0.14967 -0.01628 20 1PY 0.06842 -0.06940 0.20477 -0.20418 -0.12104 21 1PZ 0.05895 -0.01162 -0.06469 0.17739 0.00865 22 10 H 1S 0.13873 -0.12369 -0.13514 -0.18299 0.11920 23 11 C 1S 0.27706 0.50611 -0.11959 -0.12816 -0.40897 24 1PX -0.04584 0.04509 0.03290 -0.05751 -0.03658 25 1PY 0.06292 0.14399 0.08506 -0.08299 0.27849 26 1PZ 0.01258 -0.00505 -0.01090 0.06215 0.00337 27 12 H 1S 0.11318 0.21066 -0.07940 -0.01922 -0.28969 28 13 H 1S 0.11896 0.19657 -0.08217 -0.05950 -0.27195 29 14 C 1S 0.27707 0.50622 0.11915 -0.12784 0.40905 30 1PX -0.04602 0.04465 -0.03276 -0.05730 0.03736 31 1PY -0.06280 -0.14403 0.08529 0.08330 0.27837 32 1PZ 0.01251 -0.00517 0.01094 0.06220 -0.00307 33 15 H 1S 0.11895 0.19666 0.08203 -0.05927 0.27198 34 16 H 1S 0.11321 0.21073 0.07921 -0.01897 0.28971 6 7 8 9 10 O O O O O Eigenvalues -- -0.65650 -0.61926 -0.58826 -0.53048 -0.51235 1 1 C 1S -0.23982 0.06003 -0.00912 -0.00426 0.02884 2 1PX -0.14999 -0.01505 0.08305 0.24102 0.00971 3 1PY -0.11906 0.34620 0.09860 0.04801 0.04862 4 1PZ -0.25302 -0.15547 0.15896 0.30678 0.14785 5 2 H 1S -0.24396 -0.14807 0.10475 0.23681 0.10539 6 3 H 1S -0.18741 0.26311 0.05768 0.03527 0.03358 7 4 C 1S 0.28064 0.00139 0.02505 -0.01991 -0.01977 8 1PX -0.07025 -0.12993 -0.20771 -0.18687 -0.13997 9 1PY 0.16667 0.29736 -0.03775 -0.28594 0.05545 10 1PZ -0.11745 -0.23176 -0.13211 -0.16013 -0.07064 11 5 H 1S 0.25963 0.24398 0.13822 0.04723 0.10204 12 6 C 1S 0.23975 0.06009 -0.00924 -0.00421 0.02866 13 1PX 0.14982 -0.01600 0.08295 0.24102 0.00983 14 1PY -0.11931 -0.34620 -0.09885 -0.04841 -0.04943 15 1PZ 0.25305 -0.15523 0.15880 0.30677 0.14771 16 7 H 1S 0.18738 0.26311 0.05773 0.03523 0.03417 17 8 H 1S 0.24397 -0.14799 0.10461 0.23689 0.10508 18 9 C 1S -0.28058 0.00135 0.02507 -0.01991 -0.01980 19 1PX 0.07068 -0.13071 -0.20768 -0.18611 -0.14050 20 1PY 0.16663 -0.29708 0.03821 0.28637 -0.05517 21 1PZ 0.11731 -0.23158 -0.13221 -0.16015 -0.07105 22 10 H 1S -0.25959 0.24392 0.13831 0.04719 0.10242 23 11 C 1S -0.14376 0.01036 -0.00300 -0.02071 0.02211 24 1PX -0.03168 0.00549 0.20047 -0.11029 -0.11510 25 1PY 0.09374 -0.09567 -0.04511 -0.19049 0.56156 26 1PZ 0.04986 -0.13625 0.42600 -0.22197 -0.02958 27 12 H 1S -0.07766 -0.02107 0.28216 -0.07457 -0.25527 28 13 H 1S -0.12478 0.11909 -0.24207 0.19869 -0.17001 29 14 C 1S 0.14378 0.01034 -0.00309 -0.02074 0.02210 30 1PX 0.03202 0.00573 0.20040 -0.10968 -0.11658 31 1PY 0.09353 0.09578 0.04408 0.19100 -0.56124 32 1PZ -0.04958 -0.13628 0.42618 -0.22181 -0.03007 33 15 H 1S 0.12464 0.11918 -0.24215 0.19866 -0.17013 34 16 H 1S 0.07768 -0.02121 0.28215 -0.07458 -0.25516 11 12 13 14 15 O O O O O Eigenvalues -- -0.50174 -0.46228 -0.46105 -0.44022 -0.42925 1 1 C 1S -0.05070 0.00635 -0.05281 0.00567 -0.01052 2 1PX 0.08823 0.31442 0.10929 -0.07342 0.10648 3 1PY 0.48461 0.04546 -0.01224 0.32991 -0.05764 4 1PZ -0.11776 -0.22224 0.29796 -0.03678 0.23661 5 2 H 1S -0.18666 -0.08849 0.20184 -0.15794 0.18477 6 3 H 1S 0.34743 0.08399 -0.05516 0.26957 -0.06307 7 4 C 1S -0.06373 -0.02214 0.06583 0.04703 0.02019 8 1PX -0.14270 0.28105 -0.25517 -0.04324 -0.14673 9 1PY 0.00414 -0.18470 0.02872 -0.38700 -0.00470 10 1PZ -0.20149 -0.27887 -0.20298 0.19793 -0.13835 11 5 H 1S 0.12694 -0.05076 0.27361 -0.22192 0.16232 12 6 C 1S 0.05076 0.00772 0.05259 0.00579 0.01058 13 1PX -0.08656 0.31125 -0.11825 -0.07498 -0.10578 14 1PY 0.48480 -0.04715 -0.01024 -0.32995 -0.05620 15 1PZ 0.11763 -0.23042 -0.29139 -0.03803 -0.23672 16 7 H 1S -0.34731 0.08576 0.05228 0.26989 0.06215 17 8 H 1S 0.18677 -0.09403 -0.19897 -0.15903 -0.18419 18 9 C 1S 0.06367 -0.02402 -0.06529 0.04683 -0.02040 19 1PX 0.14283 0.28813 0.24728 -0.04117 0.14763 20 1PY 0.00392 0.18456 0.02212 0.38720 -0.00607 21 1PZ 0.20102 -0.27366 0.21030 0.19874 0.13688 22 10 H 1S -0.12680 -0.05803 -0.27161 -0.22307 -0.16158 23 11 C 1S 0.02234 -0.01000 0.00123 0.00357 0.00031 24 1PX 0.00006 -0.30481 -0.11530 0.16865 0.15841 25 1PY -0.00299 0.03434 -0.00209 0.10850 -0.00142 26 1PZ 0.04570 0.18572 -0.27236 -0.04890 0.37583 27 12 H 1S 0.03478 -0.02809 -0.20508 -0.00851 0.28236 28 13 H 1S -0.02481 -0.08862 0.20109 -0.03166 -0.27947 29 14 C 1S -0.02235 -0.01004 -0.00092 0.00355 -0.00037 30 1PX -0.00050 -0.30137 0.12328 0.16800 -0.15908 31 1PY -0.00404 -0.03378 -0.00158 -0.10892 -0.00050 32 1PZ -0.04533 0.19390 0.26712 -0.04980 -0.37552 33 15 H 1S 0.02424 -0.09485 -0.19841 -0.03100 0.27933 34 16 H 1S -0.03519 -0.02171 0.20577 -0.00922 -0.28245 16 17 18 19 20 O O V V V Eigenvalues -- -0.32754 -0.32532 0.01732 0.03066 0.09827 1 1 C 1S -0.05731 0.04476 0.08132 0.01825 0.04931 2 1PX -0.46764 0.03732 0.47970 -0.02985 0.34788 3 1PY 0.16048 -0.03904 -0.14536 -0.00648 -0.09872 4 1PZ 0.26450 0.04129 -0.28351 0.02132 -0.17985 5 2 H 1S -0.00609 0.09710 -0.01206 0.07278 -0.01734 6 3 H 1S 0.04127 -0.00892 -0.00709 0.00186 0.02129 7 4 C 1S -0.00052 -0.00637 0.00426 -0.01676 0.05363 8 1PX -0.20476 0.34288 -0.22892 0.34354 -0.30369 9 1PY 0.03544 -0.02249 0.04765 -0.00976 0.00335 10 1PZ 0.25262 -0.29792 0.20909 -0.29245 0.29853 11 5 H 1S -0.05374 0.00686 0.03358 0.01102 -0.00100 12 6 C 1S 0.05778 0.04416 0.08137 -0.01819 -0.04928 13 1PX 0.46831 0.03291 0.47991 0.03039 -0.34805 14 1PY 0.15948 0.03743 0.14394 -0.00645 -0.09764 15 1PZ -0.26443 0.04396 -0.28382 -0.02164 0.18002 16 7 H 1S -0.04135 -0.00857 -0.00714 -0.00182 -0.02123 17 8 H 1S 0.00704 0.09710 -0.01195 -0.07279 0.01731 18 9 C 1S 0.00046 -0.00636 0.00423 0.01676 -0.05366 19 1PX 0.20815 0.34071 -0.22863 -0.34373 0.30357 20 1PY 0.03507 0.02114 -0.04698 -0.00881 0.00245 21 1PZ -0.25558 -0.29558 0.20890 0.29280 -0.29864 22 10 H 1S 0.05373 0.00644 0.03354 -0.01093 0.00097 23 11 C 1S -0.02589 -0.07505 -0.04544 0.07016 0.05853 24 1PX -0.21556 0.47822 0.21452 -0.48690 -0.34839 25 1PY 0.02342 0.09939 0.04198 -0.06978 -0.05596 26 1PZ 0.10836 -0.18673 -0.09117 0.19730 0.14674 27 12 H 1S -0.05222 -0.00991 -0.04853 -0.04319 0.00067 28 13 H 1S -0.07586 -0.02302 -0.04272 -0.03124 -0.00188 29 14 C 1S 0.02518 -0.07524 -0.04534 -0.07016 -0.05851 30 1PX 0.22038 0.47605 0.21390 0.48708 0.34843 31 1PY 0.02194 -0.10069 -0.04241 -0.07089 -0.05673 32 1PZ -0.11009 -0.18519 -0.09077 -0.19711 -0.14650 33 15 H 1S 0.07572 -0.02400 -0.04286 0.03133 0.00198 34 16 H 1S 0.05202 -0.01021 -0.04853 0.04297 -0.00085 21 22 23 24 25 V V V V V Eigenvalues -- 0.18496 0.19366 0.20969 0.21010 0.21629 1 1 C 1S -0.03962 -0.14416 0.02937 -0.01831 0.14529 2 1PX 0.13040 0.22032 -0.00116 0.00918 -0.10997 3 1PY 0.22586 0.08918 0.00160 0.03980 -0.40391 4 1PZ 0.02708 0.31189 0.00563 -0.01827 0.07992 5 2 H 1S 0.07513 -0.20576 -0.01984 0.03833 -0.28594 6 3 H 1S -0.24694 0.04560 -0.02635 -0.02832 0.29835 7 4 C 1S -0.14325 0.07231 0.00611 0.02404 -0.24215 8 1PX 0.05798 0.29681 0.00652 0.00115 -0.07246 9 1PY 0.56912 0.06188 -0.03723 0.01680 -0.15066 10 1PZ 0.04734 0.29527 -0.00642 0.00448 -0.06966 11 5 H 1S -0.11078 0.31073 0.01460 -0.02060 0.16627 12 6 C 1S 0.03961 -0.14415 -0.02899 -0.01868 0.14506 13 1PX -0.12970 0.22018 0.00097 0.00908 -0.10858 14 1PY 0.22619 -0.08967 0.00226 -0.03975 0.40416 15 1PZ -0.02703 0.31170 -0.00541 -0.01818 0.08004 16 7 H 1S 0.24696 0.04550 0.02676 -0.02794 0.29847 17 8 H 1S -0.07525 -0.20563 0.01924 0.03846 -0.28608 18 9 C 1S 0.14325 0.07210 -0.00649 0.02384 -0.24183 19 1PX -0.05643 0.29674 -0.00675 0.00108 -0.07186 20 1PY 0.56924 -0.06275 -0.03695 -0.01746 0.15075 21 1PZ -0.04744 0.29511 0.00626 0.00457 -0.06947 22 10 H 1S 0.11091 0.31072 -0.01440 -0.02074 0.16625 23 11 C 1S 0.01091 0.00311 0.20547 -0.02347 0.01612 24 1PX -0.00020 -0.01145 -0.06609 -0.17309 -0.00048 25 1PY 0.02365 -0.00176 0.62737 0.02618 -0.01623 26 1PZ 0.00046 -0.00451 0.02922 -0.39892 -0.04752 27 12 H 1S 0.00911 0.00539 0.16243 0.41362 0.02780 28 13 H 1S 0.00325 -0.00743 0.16914 -0.36455 -0.06312 29 14 C 1S -0.01089 0.00308 -0.20503 -0.02637 0.01623 30 1PX 0.00026 -0.01141 0.07027 -0.17164 -0.00035 31 1PY 0.02366 0.00196 0.62758 -0.01638 0.01615 32 1PZ -0.00050 -0.00451 -0.02285 -0.39955 -0.04740 33 15 H 1S -0.00333 -0.00747 -0.16401 -0.36696 -0.06305 34 16 H 1S -0.00908 0.00532 -0.16839 0.41123 0.02772 26 27 28 29 30 V V V V V Eigenvalues -- 0.21823 0.22492 0.22902 0.23496 0.23826 1 1 C 1S 0.21329 -0.16722 0.39971 -0.00789 0.18631 2 1PX -0.23188 -0.01926 0.04592 0.01084 0.05130 3 1PY -0.03827 0.11563 0.14282 -0.01507 0.36957 4 1PZ -0.34141 -0.15146 0.14470 -0.01100 -0.00790 5 2 H 1S 0.20152 0.31448 -0.32111 -0.00339 -0.02452 6 3 H 1S -0.14877 -0.00103 -0.38454 -0.00040 -0.43391 7 4 C 1S -0.35217 0.34024 -0.00595 -0.07364 0.15156 8 1PX -0.24857 -0.13168 -0.05847 0.04255 0.07832 9 1PY -0.03073 -0.05530 -0.03341 -0.00497 -0.28455 10 1PZ -0.17381 -0.15552 -0.08071 0.07037 0.10172 11 5 H 1S 0.04823 -0.39962 -0.05206 0.11423 0.11021 12 6 C 1S -0.21352 0.16644 0.39967 0.00852 -0.18675 13 1PX 0.23213 0.01951 0.04564 -0.01081 -0.05030 14 1PY -0.03911 0.11593 -0.14236 -0.01520 0.36995 15 1PZ 0.34128 0.15100 0.14501 0.01126 0.00768 16 7 H 1S 0.14853 0.00177 -0.38409 -0.00015 0.43442 17 8 H 1S -0.20126 -0.31378 -0.32154 0.00281 0.02477 18 9 C 1S 0.35239 -0.34035 -0.00689 0.07361 -0.15141 19 1PX 0.24872 0.13172 -0.05802 -0.04266 -0.07908 20 1PY -0.03144 -0.05555 0.03316 -0.00482 -0.28454 21 1PZ 0.17397 0.15573 -0.08019 -0.07049 -0.10159 22 10 H 1S -0.04822 0.39990 -0.05102 -0.11427 -0.11038 23 11 C 1S -0.00706 0.08886 0.09896 0.47077 -0.02709 24 1PX -0.01917 0.03855 0.02242 0.13217 0.00491 25 1PY -0.00759 0.02372 -0.06806 0.03075 -0.04034 26 1PZ 0.00285 0.01452 -0.01950 0.06215 0.02915 27 12 H 1S 0.00302 -0.07162 -0.07821 -0.40774 -0.02307 28 13 H 1S 0.00445 -0.03586 -0.10330 -0.25312 0.01908 29 14 C 1S 0.00705 -0.08903 0.09957 -0.47072 0.02715 30 1PX 0.01918 -0.03846 0.02267 -0.13200 -0.00497 31 1PY -0.00765 0.02372 0.06786 0.03120 -0.04024 32 1PZ -0.00275 -0.01437 -0.01958 -0.06231 -0.02916 33 15 H 1S -0.00435 0.03615 -0.10377 0.25300 -0.01910 34 16 H 1S -0.00308 0.07164 -0.07846 0.40777 0.02296 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24445 0.24462 0.24928 1 1 C 1S 0.09239 0.00194 0.10183 0.31156 2 1PX -0.12638 0.00610 0.04614 0.02332 3 1PY 0.14338 0.02416 -0.01208 -0.08949 4 1PZ -0.22878 -0.00878 0.05746 0.17357 5 2 H 1S 0.17201 0.01215 -0.12907 -0.38421 6 3 H 1S -0.19924 -0.02641 -0.06092 -0.10421 7 4 C 1S -0.29818 0.01313 0.01743 0.06281 8 1PX 0.06783 0.00919 -0.03891 -0.19784 9 1PY -0.24357 -0.02334 0.01585 0.05218 10 1PZ 0.12834 0.01326 -0.02923 -0.26120 11 5 H 1S 0.39648 0.00955 -0.05198 -0.28367 12 6 C 1S 0.09234 0.00450 0.10151 -0.31183 13 1PX -0.12695 -0.00315 0.04645 -0.02373 14 1PY -0.14297 0.02471 0.01057 -0.08952 15 1PZ -0.22868 0.01226 0.05672 -0.17373 16 7 H 1S -0.19905 0.02234 -0.06218 0.10435 17 8 H 1S 0.17206 -0.02010 -0.12789 0.38456 18 9 C 1S -0.29817 -0.01205 0.01807 -0.06286 19 1PX 0.06835 -0.01164 -0.03819 0.19811 20 1PY 0.24330 -0.02421 -0.01436 0.05181 21 1PZ 0.12801 -0.01503 -0.02817 0.26122 22 10 H 1S 0.39620 -0.01270 -0.05109 0.28379 23 11 C 1S -0.04536 0.09643 -0.36232 0.06485 24 1PX -0.00376 -0.16585 -0.04688 -0.01048 25 1PY 0.03342 0.01404 0.27267 -0.01625 26 1PZ 0.00759 -0.44937 0.06156 0.00084 27 12 H 1S 0.04105 0.28115 0.32290 -0.05581 28 13 H 1S 0.04596 -0.41460 0.38716 -0.05699 29 14 C 1S -0.04529 -0.11848 -0.35567 -0.06471 30 1PX -0.00386 0.16240 -0.05763 0.01045 31 1PY -0.03337 -0.00362 -0.27283 -0.01616 32 1PZ 0.00744 0.45238 0.03348 -0.00093 33 15 H 1S 0.04582 0.43757 0.36091 0.05680 34 16 H 1S 0.04105 -0.26081 0.33948 0.05572 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12397 2 1PX 0.03120 0.98514 3 1PY 0.03046 -0.00278 1.08810 4 1PZ 0.03544 0.02431 -0.04797 1.07119 5 2 H 1S 0.55217 0.24622 -0.30655 0.70789 0.85080 6 3 H 1S 0.55285 0.07374 0.80662 -0.10586 -0.00634 7 4 C 1S 0.29851 -0.33428 -0.25577 -0.27032 0.00167 8 1PX 0.36439 0.19549 -0.34456 -0.51659 -0.02995 9 1PY 0.23843 -0.30704 -0.06581 -0.18013 -0.00603 10 1PZ 0.25170 -0.62763 -0.12697 0.07674 0.00069 11 5 H 1S -0.01270 0.01418 0.00701 0.02011 0.07757 12 6 C 1S -0.03375 -0.04138 0.02952 0.01853 0.00452 13 1PX -0.04142 -0.22931 0.07257 0.12791 0.00088 14 1PY -0.02939 -0.07187 0.02694 0.04437 0.01640 15 1PZ 0.01854 0.12803 -0.04481 -0.11508 0.00241 16 7 H 1S 0.01342 0.01322 -0.00998 -0.00219 0.00060 17 8 H 1S 0.00453 0.00084 -0.01640 0.00242 0.04880 18 9 C 1S -0.00276 0.00243 0.01310 -0.00891 -0.01652 19 1PX 0.00708 0.00222 -0.01873 0.01479 0.03882 20 1PY -0.00749 0.02567 0.01552 0.00068 -0.01712 21 1PZ -0.01581 0.02078 0.00111 -0.01490 -0.03443 22 10 H 1S 0.03983 -0.05912 -0.02663 -0.02003 0.00758 23 11 C 1S -0.00427 0.00869 0.00407 -0.01254 -0.00852 24 1PX 0.03243 0.00860 -0.00735 0.01821 0.05385 25 1PY 0.00088 -0.02251 0.01022 0.01454 0.00729 26 1PZ -0.01399 -0.00303 0.00282 -0.00981 -0.01930 27 12 H 1S 0.00899 0.03444 -0.01425 -0.02081 0.00584 28 13 H 1S 0.00881 0.03337 -0.01344 -0.01840 0.00253 29 14 C 1S 0.01376 0.10904 -0.04844 -0.06670 0.00532 30 1PX -0.13460 -0.39979 0.14969 0.22192 -0.02224 31 1PY 0.01962 0.08633 -0.01765 -0.05018 -0.00131 32 1PZ 0.04809 0.17385 -0.05822 -0.09426 0.01235 33 15 H 1S 0.00667 0.01393 -0.00273 -0.01084 0.00103 34 16 H 1S -0.00044 0.02486 -0.00043 -0.01251 0.00609 6 7 8 9 10 6 3 H 1S 0.86535 7 4 C 1S -0.01343 1.10056 8 1PX -0.01604 -0.05273 1.00952 9 1PY -0.00250 0.02905 -0.02695 0.99315 10 1PZ -0.00266 -0.03462 0.00519 -0.02304 1.05072 11 5 H 1S -0.01992 0.56719 -0.42505 0.38052 -0.56416 12 6 C 1S 0.01342 -0.00276 0.00710 0.00747 -0.01580 13 1PX 0.01323 0.00238 0.00219 -0.02562 0.02082 14 1PY 0.00994 -0.01312 0.01879 0.01554 -0.00118 15 1PZ -0.00218 -0.00890 0.01478 -0.00071 -0.01492 16 7 H 1S 0.00219 0.04892 -0.00318 -0.06703 0.00973 17 8 H 1S 0.00060 -0.01652 0.03887 0.01701 -0.03443 18 9 C 1S 0.04892 0.28493 -0.01720 -0.48755 0.03098 19 1PX -0.00299 -0.01592 0.36988 0.01219 -0.24250 20 1PY 0.06704 0.48762 -0.01493 -0.64801 0.01701 21 1PZ 0.00970 0.03078 -0.24265 -0.01600 0.31169 22 10 H 1S -0.01274 -0.01954 0.00767 0.01993 -0.01000 23 11 C 1S 0.00903 -0.00625 -0.03937 0.00584 0.02952 24 1PX 0.00546 0.01329 0.21616 -0.02351 -0.17258 25 1PY 0.01367 0.00011 0.02910 -0.00581 -0.02447 26 1PZ -0.00214 -0.00549 -0.08644 0.01123 0.06755 27 12 H 1S -0.00198 0.00204 0.00867 -0.00214 -0.00721 28 13 H 1S -0.00232 0.00161 0.00248 0.00098 -0.00104 29 14 C 1S -0.00498 -0.00181 -0.02101 0.00432 0.02366 30 1PX 0.00258 0.00221 -0.00768 -0.00047 0.01324 31 1PY 0.00106 -0.00069 -0.02388 0.00602 0.02094 32 1PZ -0.00024 0.00571 -0.00269 0.00784 0.00320 33 15 H 1S 0.00620 0.00072 -0.02830 0.00434 0.02085 34 16 H 1S 0.00680 0.00802 -0.03154 0.00800 0.03349 11 12 13 14 15 11 5 H 1S 0.86250 12 6 C 1S 0.03982 1.12396 13 1PX -0.05911 0.03115 0.98522 14 1PY 0.02676 -0.03052 0.00307 1.08813 15 1PZ -0.01998 0.03543 0.02444 0.04792 1.07116 16 7 H 1S -0.01274 0.55285 0.07155 -0.80688 -0.10548 17 8 H 1S 0.00759 0.55216 0.24739 0.30624 0.70762 18 9 C 1S -0.01954 0.29853 -0.33373 0.25653 -0.27029 19 1PX 0.00763 0.36386 0.19677 0.34363 -0.51635 20 1PY -0.01995 -0.23927 0.30617 -0.06737 0.18139 21 1PZ -0.01000 0.25168 -0.62748 0.12859 0.07710 22 10 H 1S -0.01511 -0.01270 0.01419 -0.00703 0.02011 23 11 C 1S 0.00346 0.01378 0.10913 0.04812 -0.06676 24 1PX -0.00330 -0.13459 -0.40010 -0.14854 0.22224 25 1PY -0.00006 -0.01932 -0.08543 -0.01706 0.04972 26 1PZ 0.00161 0.04818 0.17422 0.05785 -0.09451 27 12 H 1S 0.00248 -0.00046 0.02483 0.00034 -0.01254 28 13 H 1S 0.00308 0.00668 0.01389 0.00269 -0.01081 29 14 C 1S 0.00422 -0.00428 0.00868 -0.00410 -0.01256 30 1PX -0.02534 0.03244 0.00869 0.00739 0.01817 31 1PY 0.00146 -0.00094 0.02252 0.01013 -0.01459 32 1PZ 0.00862 -0.01400 -0.00308 -0.00283 -0.00978 33 15 H 1S 0.00669 0.00885 0.03351 0.01339 -0.01847 34 16 H 1S 0.00014 0.00896 0.03437 0.01411 -0.02079 16 17 18 19 20 16 7 H 1S 0.86535 17 8 H 1S -0.00632 0.85079 18 9 C 1S -0.01343 0.00167 1.10055 19 1PX -0.01604 -0.02993 -0.05282 1.00962 20 1PY 0.00253 0.00611 -0.02893 0.02692 0.99303 21 1PZ -0.00265 0.00069 -0.03459 0.00528 0.02304 22 10 H 1S -0.01992 0.07758 0.56719 -0.42621 -0.37964 23 11 C 1S -0.00498 0.00534 -0.00182 -0.02101 -0.00425 24 1PX 0.00260 -0.02225 0.00221 -0.00767 0.00049 25 1PY -0.00105 0.00136 0.00068 0.02389 0.00595 26 1PZ -0.00026 0.01240 0.00571 -0.00271 -0.00783 27 12 H 1S 0.00680 0.00606 0.00802 -0.03160 -0.00790 28 13 H 1S 0.00618 0.00105 0.00072 -0.02820 -0.00424 29 14 C 1S 0.00904 -0.00851 -0.00625 -0.03934 -0.00574 30 1PX 0.00538 0.05383 0.01331 0.21612 0.02289 31 1PY -0.01368 -0.00741 -0.00014 -0.02958 -0.00576 32 1PZ -0.00214 -0.01925 -0.00548 -0.08631 -0.01097 33 15 H 1S -0.00234 0.00253 0.00161 0.00247 -0.00099 34 16 H 1S -0.00197 0.00586 0.00203 0.00866 0.00211 21 22 23 24 25 21 1PZ 1.05068 22 10 H 1S -0.56389 0.86250 23 11 C 1S 0.02366 0.00421 1.11900 24 1PX 0.01320 -0.02529 0.01102 1.02279 25 1PY -0.02097 -0.00140 -0.05838 -0.00968 1.02276 26 1PZ 0.00321 0.00863 -0.00609 0.03905 0.00806 27 12 H 1S 0.03354 0.00014 0.55473 0.38387 -0.39938 28 13 H 1S 0.02077 0.00670 0.55442 -0.14526 -0.39596 29 14 C 1S 0.02951 0.00346 0.30557 -0.07329 0.49439 30 1PX -0.17259 -0.00330 -0.07470 0.66122 0.05015 31 1PY 0.02485 0.00007 -0.49423 -0.05340 -0.64644 32 1PZ 0.06746 0.00160 0.03005 -0.22470 -0.02026 33 15 H 1S -0.00104 0.00308 -0.00745 0.01685 -0.01204 34 16 H 1S -0.00720 0.00247 -0.00971 0.01898 -0.01501 26 27 28 29 30 26 1PZ 1.11573 27 12 H 1S 0.59463 0.86256 28 13 H 1S -0.69527 -0.01057 0.85615 29 14 C 1S 0.03057 -0.00972 -0.00744 1.11900 30 1PX -0.22497 0.01909 0.01684 0.01122 1.02289 31 1PY 0.02001 0.01498 0.01200 0.05835 0.00964 32 1PZ 0.19368 -0.01897 0.00266 -0.00605 0.03900 33 15 H 1S 0.00262 0.07689 -0.02617 0.55445 -0.14379 34 16 H 1S -0.01898 -0.02605 0.07693 0.55472 0.38454 31 32 33 34 31 1PY 1.02274 32 1PZ -0.00825 1.11572 33 15 H 1S 0.39707 -0.69490 0.85613 34 16 H 1S 0.39772 0.59534 -0.01059 0.86256 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12397 2 1PX 0.00000 0.98514 3 1PY 0.00000 0.00000 1.08810 4 1PZ 0.00000 0.00000 0.00000 1.07119 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 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 0.86535 7 4 C 1S 0.00000 1.10056 8 1PX 0.00000 0.00000 1.00952 9 1PY 0.00000 0.00000 0.00000 0.99315 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.05072 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 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 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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 1PZ 1.05068 22 10 H 1S 0.00000 0.86250 23 11 C 1S 0.00000 0.00000 1.11900 24 1PX 0.00000 0.00000 0.00000 1.02279 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02276 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 1.11573 27 12 H 1S 0.00000 0.86256 28 13 H 1S 0.00000 0.00000 0.85615 29 14 C 1S 0.00000 0.00000 0.00000 1.11900 30 1PX 0.00000 0.00000 0.00000 0.00000 1.02289 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PY 1.02274 32 1PZ 0.00000 1.11572 33 15 H 1S 0.00000 0.00000 0.85613 34 16 H 1S 0.00000 0.00000 0.00000 0.86256 Gross orbital populations: 1 1 1 C 1S 1.12397 2 1PX 0.98514 3 1PY 1.08810 4 1PZ 1.07119 5 2 H 1S 0.85080 6 3 H 1S 0.86535 7 4 C 1S 1.10056 8 1PX 1.00952 9 1PY 0.99315 10 1PZ 1.05072 11 5 H 1S 0.86250 12 6 C 1S 1.12396 13 1PX 0.98522 14 1PY 1.08813 15 1PZ 1.07116 16 7 H 1S 0.86535 17 8 H 1S 0.85079 18 9 C 1S 1.10055 19 1PX 1.00962 20 1PY 0.99303 21 1PZ 1.05068 22 10 H 1S 0.86250 23 11 C 1S 1.11900 24 1PX 1.02279 25 1PY 1.02276 26 1PZ 1.11573 27 12 H 1S 0.86256 28 13 H 1S 0.85615 29 14 C 1S 1.11900 30 1PX 1.02289 31 1PY 1.02274 32 1PZ 1.11572 33 15 H 1S 0.85613 34 16 H 1S 0.86256 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268396 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.850799 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.865350 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153958 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862496 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.268459 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 0.865349 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850791 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.153879 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862502 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280284 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862557 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 H 0.000000 0.000000 0.000000 0.000000 9 C 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 0.856146 0.000000 0.000000 0.000000 14 C 0.000000 4.280342 0.000000 0.000000 15 H 0.000000 0.000000 0.856131 0.000000 16 H 0.000000 0.000000 0.000000 0.862563 Mulliken charges: 1 1 C -0.268396 2 H 0.149201 3 H 0.134650 4 C -0.153958 5 H 0.137504 6 C -0.268459 7 H 0.134651 8 H 0.149209 9 C -0.153879 10 H 0.137498 11 C -0.280284 12 H 0.137443 13 H 0.143854 14 C -0.280342 15 H 0.143869 16 H 0.137437 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015455 4 C -0.016453 6 C 0.015401 9 C -0.016380 11 C 0.001014 14 C 0.000964 APT charges: 1 1 C -0.219632 2 H 0.122227 3 H 0.154897 4 C -0.194464 5 H 0.154271 6 C -0.219802 7 H 0.154909 8 H 0.122221 9 C -0.194253 10 H 0.154274 11 C -0.303656 12 H 0.150707 13 H 0.135649 14 C -0.303825 15 H 0.135720 16 H 0.150681 Sum of APT charges = -0.00008 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.057492 4 C -0.040193 6 C 0.057329 9 C -0.039978 11 C -0.017301 14 C -0.017424 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5319 Y= -0.0005 Z= 0.1476 Tot= 0.5519 N-N= 1.440471847514D+02 E-N=-2.461443217622D+02 KE=-2.102711713691D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057658 -1.075207 2 O -0.952671 -0.971436 3 O -0.926221 -0.941270 4 O -0.805968 -0.818327 5 O -0.751844 -0.777569 6 O -0.656495 -0.680204 7 O -0.619256 -0.613083 8 O -0.588259 -0.586500 9 O -0.530475 -0.499577 10 O -0.512347 -0.489808 11 O -0.501738 -0.505156 12 O -0.462283 -0.453820 13 O -0.461051 -0.480583 14 O -0.440224 -0.447714 15 O -0.429247 -0.457705 16 O -0.327544 -0.360865 17 O -0.325324 -0.354734 18 V 0.017324 -0.260066 19 V 0.030658 -0.254566 20 V 0.098273 -0.218321 21 V 0.184959 -0.168033 22 V 0.193656 -0.188113 23 V 0.209691 -0.151704 24 V 0.210097 -0.237062 25 V 0.216290 -0.211620 26 V 0.218229 -0.178912 27 V 0.224923 -0.243693 28 V 0.229024 -0.244548 29 V 0.234959 -0.245858 30 V 0.238256 -0.188992 31 V 0.239732 -0.207082 32 V 0.244451 -0.201771 33 V 0.244617 -0.228575 34 V 0.249279 -0.209653 Total kinetic energy from orbitals=-2.102711713691D+01 Exact polarizability: 62.777 0.009 67.159 6.707 -0.009 33.553 Approx polarizability: 52.497 0.013 60.155 7.635 -0.008 24.965 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 --- -949.4508 -2.5396 -0.7375 -0.1608 -0.0056 2.7725 Low frequencies --- 3.9912 144.9638 200.3784 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5097738 4.9077682 3.6320593 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 -- -949.4508 144.9637 200.3784 Red. masses -- 6.8265 2.0460 4.7244 Frc consts -- 3.6257 0.0253 0.1118 IR Inten -- 15.7222 0.5790 2.1987 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 -0.11 2 1 -0.25 0.07 0.17 0.10 -0.12 0.02 0.03 -0.10 -0.01 3 1 0.10 -0.06 -0.07 0.06 -0.04 0.14 0.26 -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 -0.04 -0.12 6 6 0.33 0.09 -0.09 -0.07 -0.05 -0.05 -0.24 -0.14 0.10 7 1 0.10 0.06 -0.07 -0.06 -0.04 -0.14 -0.26 -0.14 0.10 8 1 -0.25 -0.07 0.17 -0.10 -0.12 -0.02 -0.03 -0.10 0.01 9 6 -0.03 0.11 -0.04 -0.01 0.02 -0.05 -0.12 -0.08 0.06 10 1 -0.10 -0.05 0.13 0.00 0.08 -0.10 -0.22 -0.04 0.12 11 6 -0.31 -0.14 0.12 0.07 0.04 0.16 0.02 0.21 -0.09 12 1 0.19 0.05 -0.08 0.02 0.28 0.37 -0.09 0.09 -0.12 13 1 0.19 0.05 -0.08 0.20 -0.21 0.29 -0.17 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 -0.30 0.17 0.30 0.09 16 1 0.19 -0.05 -0.08 -0.02 0.28 -0.37 0.09 0.09 0.12 4 5 6 A A A Frequencies -- 272.3275 355.0619 406.9304 Red. masses -- 2.6556 2.7491 2.0300 Frc consts -- 0.1160 0.2042 0.1981 IR Inten -- 0.4114 0.6350 1.2532 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.07 0.16 -0.02 0.22 -0.01 0.05 -0.01 -0.06 2 1 -0.13 -0.22 0.14 -0.02 0.47 0.07 0.29 0.02 -0.13 3 1 -0.03 -0.06 0.35 -0.09 0.21 -0.26 -0.06 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 0.04 -0.21 0.19 -0.11 -0.10 -0.39 0.01 0.36 6 6 -0.03 0.07 0.16 -0.02 -0.22 -0.01 -0.05 -0.01 0.06 7 1 -0.03 0.06 0.35 -0.09 -0.21 -0.26 0.06 0.00 0.09 8 1 -0.12 0.22 0.14 -0.02 -0.47 0.07 -0.29 0.02 0.13 9 6 0.14 0.00 -0.09 0.13 0.00 0.04 0.11 -0.03 -0.12 10 1 0.33 -0.04 -0.21 0.19 0.10 -0.10 0.39 0.01 -0.36 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 -- 467.4194 592.4086 662.0983 Red. masses -- 3.6307 2.3563 1.0870 Frc consts -- 0.4674 0.4872 0.2807 IR Inten -- 3.5554 3.2362 6.0086 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 -0.09 0.02 0.08 -0.03 0.09 -0.07 0.01 0.01 0.01 7 1 -0.09 0.02 0.17 0.14 0.08 0.30 0.02 0.01 0.02 8 1 -0.01 0.13 0.00 -0.10 0.48 -0.17 -0.02 0.02 0.02 9 6 0.08 0.04 -0.07 -0.12 -0.13 -0.13 0.00 0.00 0.02 10 1 0.25 0.07 -0.22 -0.22 -0.04 -0.08 0.03 0.00 -0.01 11 6 0.27 -0.07 -0.11 0.01 0.00 0.00 -0.02 0.00 -0.05 12 1 0.30 -0.06 -0.14 0.00 0.00 0.01 -0.41 0.08 0.29 13 1 0.29 -0.05 -0.11 0.04 -0.01 0.00 0.47 -0.08 -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 0.07 -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 -- 712.9770 796.7783 863.1794 Red. masses -- 1.1620 1.2234 1.0314 Frc consts -- 0.3480 0.4576 0.4528 IR Inten -- 23.7580 0.0022 9.0500 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 0.32 -0.10 -0.31 -0.40 0.11 0.33 0.00 0.00 -0.01 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 0.06 0.03 0.00 -0.03 6 6 0.00 0.04 0.02 -0.02 0.03 0.03 0.00 0.00 0.00 7 1 0.32 0.10 -0.31 0.40 0.11 -0.33 0.00 0.00 0.00 8 1 -0.29 -0.16 0.18 -0.36 -0.14 0.20 0.02 -0.01 -0.01 9 6 -0.05 0.01 0.03 -0.07 -0.02 0.03 -0.01 0.00 0.00 10 1 0.28 0.02 -0.24 0.05 -0.01 -0.06 0.03 0.00 -0.03 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 0.22 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 -0.04 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 -- 897.8952 924.1926 926.9761 Red. masses -- 1.2698 1.1336 1.0663 Frc consts -- 0.6032 0.5705 0.5399 IR Inten -- 8.9374 26.7524 0.8780 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 -0.05 -0.01 0.04 0.01 0.00 0.00 0.00 2 1 0.27 -0.26 -0.21 -0.27 -0.11 0.05 -0.05 -0.01 0.02 3 1 0.32 -0.02 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 -0.20 -0.33 0.02 0.27 0.00 0.02 0.03 6 6 0.03 -0.01 -0.05 -0.01 -0.04 0.01 0.00 0.00 0.00 7 1 0.32 0.02 0.06 0.45 0.03 -0.03 0.00 0.00 -0.02 8 1 0.27 0.26 -0.21 -0.27 0.11 0.05 0.04 -0.01 -0.02 9 6 -0.01 -0.04 0.04 0.04 -0.02 -0.04 -0.01 0.00 -0.01 10 1 0.20 0.06 -0.19 -0.33 -0.02 0.27 0.00 0.02 -0.03 11 6 -0.05 0.04 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 0.05 0.45 0.02 -0.25 13 1 -0.23 0.01 0.07 -0.09 -0.02 0.03 -0.46 -0.02 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 -0.01 0.07 -0.10 0.02 0.03 0.46 -0.02 -0.13 16 1 -0.21 0.03 0.10 -0.07 -0.02 0.04 -0.45 0.02 0.25 16 17 18 A A A Frequencies -- 954.6551 973.5250 1035.5850 Red. masses -- 1.3245 1.4213 1.1318 Frc consts -- 0.7112 0.7936 0.7152 IR Inten -- 5.4526 2.0775 0.7715 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 -0.23 -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 0.03 0.42 -0.03 -0.07 0.00 6 6 0.01 -0.10 -0.03 0.02 0.02 -0.02 -0.03 0.03 0.02 7 1 0.04 -0.11 0.42 -0.17 -0.01 0.05 0.20 0.07 -0.27 8 1 -0.31 0.23 -0.01 0.20 0.00 -0.07 0.39 0.02 -0.12 9 6 -0.04 -0.02 0.03 -0.10 -0.02 0.08 0.01 -0.02 -0.02 10 1 0.10 0.11 -0.17 0.48 0.03 -0.42 0.03 -0.07 0.00 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 0.21 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 0.20 -0.02 -0.07 -0.04 -0.01 0.00 0.29 -0.10 -0.10 16 1 0.21 -0.02 -0.11 0.00 0.02 -0.01 0.28 -0.05 -0.16 19 20 21 A A A Frequencies -- 1047.8196 1092.2867 1092.6825 Red. masses -- 1.4825 1.2134 1.3314 Frc consts -- 0.9590 0.8530 0.9366 IR Inten -- 10.1364 111.2857 2.0800 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.10 0.04 -0.06 0.02 0.05 -0.06 0.03 0.04 2 1 0.15 0.31 0.10 0.32 -0.05 -0.11 0.33 -0.14 -0.15 3 1 -0.39 -0.05 -0.28 0.25 -0.04 -0.15 0.33 -0.03 -0.10 4 6 -0.01 0.06 -0.07 0.00 0.02 -0.02 0.01 -0.02 0.00 5 1 -0.04 0.20 0.06 0.00 0.06 0.00 0.00 -0.08 -0.04 6 6 0.01 -0.10 -0.04 -0.06 -0.02 0.05 0.06 0.03 -0.04 7 1 0.39 -0.05 0.28 0.26 0.04 -0.15 -0.31 -0.03 0.09 8 1 -0.15 0.31 -0.10 0.34 0.05 -0.12 -0.31 -0.13 0.15 9 6 0.01 0.06 0.07 0.00 -0.02 -0.02 -0.01 -0.02 0.00 10 1 0.04 0.20 -0.06 0.00 -0.06 0.00 0.00 -0.08 0.04 11 6 0.03 0.00 -0.01 -0.05 -0.01 0.02 0.09 0.01 -0.02 12 1 -0.13 -0.02 0.08 0.31 0.08 -0.16 -0.25 -0.09 0.13 13 1 -0.20 -0.04 0.06 0.37 0.08 -0.11 -0.33 -0.01 0.07 14 6 -0.03 0.00 0.01 -0.04 0.01 0.02 -0.09 0.01 0.02 15 1 0.20 -0.04 -0.05 0.36 -0.08 -0.11 0.36 -0.01 -0.07 16 1 0.13 -0.02 -0.08 0.30 -0.07 -0.15 0.27 -0.09 -0.14 22 23 24 A A A Frequencies -- 1132.4047 1176.4678 1247.8468 Red. masses -- 1.4926 1.2991 1.1549 Frc consts -- 1.1277 1.0594 1.0596 IR Inten -- 0.3248 3.2377 0.8771 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.03 0.04 0.02 -0.05 0.00 -0.05 2 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 0.20 0.60 0.13 0.26 0.55 0.21 6 6 -0.01 0.00 0.00 0.03 -0.04 0.02 0.05 0.00 0.05 7 1 0.03 0.00 -0.02 0.04 -0.06 0.14 0.03 -0.01 0.08 8 1 0.07 0.04 -0.04 0.04 -0.17 0.05 0.12 -0.20 0.10 9 6 0.00 0.00 0.00 -0.06 -0.07 -0.04 -0.01 -0.03 -0.02 10 1 0.01 0.01 -0.01 0.20 -0.60 0.13 -0.26 0.55 -0.21 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 -0.03 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 -- 1298.0630 1306.1153 1324.1485 Red. masses -- 1.1635 1.0428 1.1123 Frc consts -- 1.1550 1.0481 1.1491 IR Inten -- 4.1910 0.3270 23.9004 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 -0.30 -0.16 0.00 0.01 0.01 0.00 0.01 0.00 6 6 0.02 0.01 0.03 0.00 0.01 -0.01 0.00 0.00 0.00 7 1 0.16 -0.01 0.30 -0.04 0.00 0.02 0.01 0.00 0.02 8 1 0.19 -0.42 0.12 -0.04 -0.02 0.01 -0.01 -0.02 0.01 9 6 -0.04 -0.04 -0.05 0.01 0.00 0.01 0.00 0.00 0.00 10 1 -0.18 0.30 -0.16 0.00 -0.01 0.01 0.00 0.01 0.00 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 -0.29 13 1 -0.02 0.01 0.00 -0.11 0.44 -0.22 0.15 -0.41 0.26 14 6 0.01 0.00 0.00 0.00 -0.04 0.00 0.01 0.07 0.00 15 1 -0.02 -0.01 0.00 -0.11 -0.44 -0.22 -0.15 -0.41 -0.26 16 1 -0.03 0.00 0.02 0.08 -0.43 0.23 0.07 -0.39 0.28 28 29 30 A A A Frequencies -- 1328.2101 1388.7119 1443.9616 Red. masses -- 1.1036 2.1698 3.8993 Frc consts -- 1.1471 2.4655 4.7901 IR Inten -- 9.6707 15.5286 1.3810 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 0.44 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 0.22 0.04 5 1 0.06 0.17 0.05 -0.15 -0.18 -0.18 -0.09 -0.03 0.01 6 6 0.03 -0.02 0.03 0.10 -0.07 0.12 0.03 0.08 -0.06 7 1 -0.26 0.00 -0.42 -0.25 -0.06 -0.41 -0.24 0.02 -0.05 8 1 -0.15 0.44 -0.09 -0.01 0.32 -0.01 -0.25 -0.08 0.09 9 6 0.02 -0.03 0.03 -0.07 -0.12 -0.07 0.05 -0.22 0.04 10 1 -0.06 0.17 -0.05 -0.15 0.18 -0.18 -0.09 0.03 0.01 11 6 0.00 0.00 0.00 0.02 -0.04 -0.01 -0.07 0.26 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 -0.06 0.12 14 6 0.00 0.00 0.00 0.02 0.04 -0.01 -0.07 -0.25 0.03 15 1 0.00 -0.02 -0.01 -0.08 -0.03 -0.02 0.30 0.05 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 -- 1605.9313 1609.6371 2704.6860 Red. masses -- 8.9525 7.0473 1.0872 Frc consts -- 13.6034 10.7579 4.6859 IR Inten -- 1.5989 0.1670 0.7359 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.15 0.13 0.20 0.18 0.20 0.00 0.01 -0.01 2 1 0.11 -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 -0.08 0.00 4 6 -0.14 -0.35 -0.13 -0.25 -0.21 -0.23 0.00 0.00 0.00 5 1 0.01 -0.02 -0.07 0.08 0.37 0.00 -0.02 0.02 -0.03 6 6 0.12 -0.15 0.13 -0.20 0.19 -0.20 0.00 0.01 0.01 7 1 0.05 -0.09 0.05 0.02 0.16 0.09 0.01 -0.08 0.00 8 1 0.11 0.13 0.01 -0.09 -0.16 -0.09 -0.05 -0.05 -0.14 9 6 -0.14 0.35 -0.12 0.25 -0.21 0.23 0.00 0.00 0.00 10 1 0.01 0.03 -0.07 -0.08 0.37 0.00 0.02 0.02 0.03 11 6 0.01 0.39 0.00 -0.01 -0.01 0.01 -0.02 0.00 -0.05 12 1 -0.11 0.00 -0.18 0.06 0.03 -0.02 0.24 -0.27 0.33 13 1 0.08 0.00 0.19 0.00 0.02 -0.02 0.06 0.26 0.39 14 6 0.01 -0.39 -0.01 0.01 -0.01 -0.01 0.02 0.00 0.05 15 1 0.08 0.00 0.19 0.00 0.02 0.01 -0.06 0.26 -0.39 16 1 -0.11 0.01 -0.18 -0.05 0.03 0.02 -0.24 -0.27 -0.33 34 35 36 A A A Frequencies -- 2708.7588 2711.7771 2735.8090 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7093 4.7170 4.8809 IR Inten -- 26.4029 10.0496 86.9530 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 -0.16 0.53 -0.16 0.16 -0.48 -0.01 0.01 -0.03 3 1 -0.05 -0.36 0.01 0.05 0.37 -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 0.11 -0.10 0.14 0.02 -0.02 0.02 6 6 -0.01 -0.04 -0.04 -0.01 -0.04 -0.04 0.00 0.00 0.00 7 1 -0.05 0.35 0.01 -0.05 0.37 0.01 0.01 -0.06 0.00 8 1 0.18 0.16 0.52 0.17 0.16 0.49 -0.01 -0.01 -0.03 9 6 0.01 0.00 0.01 0.01 0.01 0.01 0.00 0.00 0.00 10 1 -0.09 -0.08 -0.11 -0.11 -0.10 -0.14 0.02 0.02 0.02 11 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.03 0.00 0.06 12 1 -0.03 0.04 -0.04 0.06 -0.07 0.08 -0.24 0.29 -0.34 13 1 0.00 -0.02 -0.02 0.02 0.07 0.10 -0.06 -0.27 -0.39 14 6 0.00 0.00 0.00 0.01 0.00 0.01 0.03 0.00 0.06 15 1 0.00 0.02 -0.02 -0.01 0.07 -0.10 -0.06 0.27 -0.39 16 1 -0.03 -0.03 -0.04 -0.06 -0.07 -0.09 -0.24 -0.29 -0.34 37 38 39 A A A Frequencies -- 2752.0776 2758.4481 2762.6196 Red. masses -- 1.0730 1.0530 1.0516 Frc consts -- 4.7882 4.7206 4.7289 IR Inten -- 66.0158 91.0324 28.0544 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 0.32 3 1 0.02 0.16 -0.01 0.04 0.28 -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 -0.37 0.32 -0.47 -0.16 0.14 -0.20 0.02 -0.02 0.03 6 6 0.00 -0.02 -0.01 0.00 0.02 0.00 0.01 -0.03 0.02 7 1 -0.02 0.16 0.01 0.03 -0.28 -0.03 -0.06 0.50 0.05 8 1 0.04 0.03 0.11 0.02 0.03 0.07 -0.10 -0.13 -0.32 9 6 -0.03 -0.03 -0.03 0.01 0.01 0.02 0.00 0.00 0.00 10 1 0.37 0.32 0.47 -0.16 -0.14 -0.20 -0.01 -0.01 -0.02 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 -0.12 0.16 13 1 0.01 0.02 0.04 0.07 0.21 0.35 -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 0.36 0.04 -0.13 0.21 16 1 0.01 0.01 0.02 -0.19 -0.20 -0.28 -0.11 -0.12 -0.16 40 41 42 A A A Frequencies -- 2763.7625 2771.6985 2774.1596 Red. masses -- 1.0706 1.0499 1.0525 Frc consts -- 4.8179 4.7522 4.7722 IR Inten -- 117.7170 24.9579 140.8374 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 0.07 -0.07 0.20 -0.09 0.12 -0.29 -0.06 0.07 -0.19 3 1 0.01 0.09 -0.01 -0.06 -0.51 0.05 -0.03 -0.26 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 0.04 -0.03 0.04 -0.04 0.03 -0.05 6 6 -0.01 0.00 -0.02 0.01 -0.03 0.02 -0.01 0.01 -0.01 7 1 0.01 -0.10 -0.02 -0.06 0.51 0.05 0.03 -0.26 -0.03 8 1 0.07 0.07 0.20 -0.09 -0.12 -0.29 0.06 0.07 0.19 9 6 -0.03 -0.02 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 10 1 0.34 0.29 0.42 0.04 0.03 0.04 0.04 0.03 0.05 11 6 0.00 -0.01 -0.01 0.01 -0.02 0.00 -0.01 0.04 0.00 12 1 -0.07 0.08 -0.11 -0.12 0.13 -0.18 0.21 -0.22 0.31 13 1 0.03 0.10 0.17 0.04 0.11 0.20 -0.07 -0.22 -0.37 14 6 0.00 0.01 0.00 0.01 0.02 0.00 0.01 0.04 0.00 15 1 0.03 -0.10 0.16 0.04 -0.12 0.20 0.07 -0.22 0.37 16 1 -0.07 -0.07 -0.11 -0.13 -0.13 -0.18 -0.21 -0.22 -0.31 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 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 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 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 -- 410.24656 466.77874 734.94230 X 0.99964 0.00055 0.02685 Y -0.00055 1.00000 -0.00004 Z -0.02685 0.00002 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21113 0.18556 0.11785 Rotational constants (GHZ): 4.39916 3.86637 2.45562 1 imaginary frequencies ignored. Zero-point vibrational energy 339293.5 (Joules/Mol) 81.09308 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.57 288.30 391.82 510.85 585.48 (Kelvin) 672.51 852.34 952.61 1025.81 1146.38 1241.92 1291.87 1329.71 1333.71 1373.53 1400.68 1489.97 1507.58 1571.56 1572.12 1629.28 1692.67 1795.37 1867.62 1879.21 1905.15 1911.00 1998.04 2077.54 2310.57 2315.91 3891.44 3897.29 3901.64 3936.21 3959.62 3968.79 3974.79 3976.43 3987.85 3991.39 Zero-point correction= 0.129230 (Hartree/Particle) Thermal correction to Energy= 0.135649 Thermal correction to Enthalpy= 0.136593 Thermal correction to Gibbs Free Energy= 0.099765 Sum of electronic and zero-point Energies= 0.242090 Sum of electronic and thermal Energies= 0.248509 Sum of electronic and thermal Enthalpies= 0.249453 Sum of electronic and thermal Free Energies= 0.212625 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.121 24.777 77.511 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.445 Vibrational 83.343 18.815 11.936 Vibration 1 0.616 1.908 2.737 Vibration 2 0.638 1.839 2.130 Vibration 3 0.675 1.724 1.581 Vibration 4 0.731 1.565 1.144 Vibration 5 0.772 1.455 0.938 Vibration 6 0.825 1.322 0.745 Vibration 7 0.950 1.048 0.463 Q Log10(Q) Ln(Q) Total Bot 0.129274D-45 -45.888490 -105.662154 Total V=0 0.357339D+14 13.553080 31.207120 Vib (Bot) 0.329353D-58 -58.482339 -134.660562 Vib (Bot) 1 0.140076D+01 0.146363 0.337013 Vib (Bot) 2 0.994950D+00 -0.002199 -0.005063 Vib (Bot) 3 0.708821D+00 -0.149463 -0.344152 Vib (Bot) 4 0.517911D+00 -0.285745 -0.657952 Vib (Bot) 5 0.435769D+00 -0.360744 -0.830643 Vib (Bot) 6 0.361646D+00 -0.441716 -1.017089 Vib (Bot) 7 0.254021D+00 -0.595130 -1.370337 Vib (V=0) 0.910399D+01 0.959232 2.208712 Vib (V=0) 1 0.198732D+01 0.298268 0.686787 Vib (V=0) 2 0.161352D+01 0.207774 0.478418 Vib (V=0) 3 0.136743D+01 0.135904 0.312930 Vib (V=0) 4 0.121988D+01 0.086318 0.198755 Vib (V=0) 5 0.116325D+01 0.065671 0.151214 Vib (V=0) 6 0.111708D+01 0.048084 0.110718 Vib (V=0) 7 0.106083D+01 0.025645 0.059049 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134292D+06 5.128051 11.807774 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000037922 -0.000025282 -0.000012869 2 1 -0.000003986 -0.000005834 0.000004222 3 1 0.000001082 0.000001105 0.000004002 4 6 -0.000006609 0.000018609 0.000004370 5 1 -0.000001179 -0.000000564 -0.000001723 6 6 0.000048244 -0.000015156 0.000008922 7 1 0.000018958 -0.000001632 -0.000012877 8 1 -0.000003562 0.000013483 0.000019205 9 6 -0.000012815 0.000007627 -0.000010800 10 1 0.000000979 -0.000001535 -0.000002289 11 6 -0.000035818 -0.000053287 -0.000005397 12 1 -0.000031862 0.000005021 0.000016276 13 1 0.000014451 -0.000003723 -0.000013447 14 6 -0.000039927 0.000061935 0.000006388 15 1 0.000005082 -0.000003775 -0.000005418 16 1 0.000009040 0.000003007 0.000001433 ------------------------------------------------------------------- Cartesian Forces: Max 0.000061935 RMS 0.000019532 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000037745 RMS 0.000008078 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 --- -0.08751 0.00146 0.00585 0.00660 0.00994 Eigenvalues --- 0.01132 0.01219 0.01697 0.01963 0.02048 Eigenvalues --- 0.02312 0.02464 0.02488 0.02804 0.02905 Eigenvalues --- 0.03425 0.03793 0.04041 0.04062 0.04172 Eigenvalues --- 0.04479 0.05026 0.05609 0.05699 0.08645 Eigenvalues --- 0.10730 0.10909 0.12441 0.22402 0.22427 Eigenvalues --- 0.24374 0.24679 0.26449 0.26859 0.26884 Eigenvalues --- 0.27133 0.27336 0.27743 0.39010 0.54568 Eigenvalues --- 0.54973 0.63947 Eigenvectors required to have negative eigenvalues: R11 R4 R7 R16 D50 1 -0.54050 -0.54040 -0.15194 0.15140 -0.14985 D54 D5 D29 R3 R10 1 0.14969 -0.13697 0.13692 0.13134 0.13132 Angle between quadratic step and forces= 73.10 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00044865 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05138 0.00000 0.00000 0.00003 0.00003 2.05141 R2 2.04455 0.00000 0.00000 -0.00001 -0.00001 2.04454 R3 2.60746 0.00000 0.00000 -0.00008 -0.00008 2.60738 R4 3.99587 -0.00002 0.00000 0.00039 0.00039 3.99626 R5 4.29995 -0.00001 0.00000 -0.00008 -0.00008 4.29987 R6 2.05918 0.00000 0.00000 -0.00001 -0.00001 2.05918 R7 2.66647 0.00001 0.00000 0.00013 0.00013 2.66661 R8 2.04455 0.00000 0.00000 -0.00001 -0.00001 2.04454 R9 2.05133 0.00001 0.00000 0.00007 0.00007 2.05141 R10 2.60741 0.00002 0.00000 -0.00003 -0.00003 2.60738 R11 3.99618 -0.00003 0.00000 0.00008 0.00008 3.99626 R12 4.30105 -0.00001 0.00000 -0.00118 -0.00118 4.29987 R13 2.05918 0.00000 0.00000 -0.00001 -0.00001 2.05918 R14 2.04619 0.00000 0.00000 0.00000 0.00000 2.04619 R15 2.04719 0.00001 0.00000 0.00001 0.00001 2.04720 R16 2.61117 0.00004 0.00000 -0.00003 -0.00003 2.61114 R17 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 R18 2.04617 0.00001 0.00000 0.00002 0.00002 2.04619 A1 1.97861 0.00000 0.00000 0.00001 0.00001 1.97862 A2 2.12523 0.00000 0.00000 -0.00003 -0.00003 2.12521 A3 1.52551 0.00000 0.00000 -0.00014 -0.00014 1.52537 A4 2.11102 0.00000 0.00000 0.00011 0.00011 2.11113 A5 1.78129 0.00000 0.00000 0.00005 0.00005 1.78134 A6 1.74415 0.00000 0.00000 -0.00014 -0.00014 1.74401 A7 1.42013 -0.00001 0.00000 -0.00018 -0.00018 1.41994 A8 2.09677 0.00000 0.00000 0.00009 0.00009 2.09686 A9 2.10692 0.00000 0.00000 -0.00008 -0.00008 2.10684 A10 2.06548 0.00000 0.00000 -0.00003 -0.00003 2.06545 A11 1.97847 0.00000 0.00000 0.00015 0.00015 1.97862 A12 2.11104 0.00000 0.00000 0.00009 0.00009 2.11113 A13 1.78189 -0.00001 0.00000 -0.00054 -0.00054 1.78134 A14 2.12534 -0.00001 0.00000 -0.00014 -0.00014 2.12521 A15 1.52517 0.00002 0.00000 0.00020 0.00020 1.52537 A16 1.74394 0.00000 0.00000 0.00007 0.00007 1.74401 A17 1.41994 -0.00002 0.00000 0.00000 0.00000 1.41994 A18 2.10689 0.00000 0.00000 -0.00004 -0.00004 2.10684 A19 2.06547 0.00000 0.00000 -0.00002 -0.00002 2.06545 A20 2.09681 0.00000 0.00000 0.00005 0.00005 2.09686 A21 1.56461 -0.00001 0.00000 -0.00060 -0.00060 1.56401 A22 1.57188 0.00001 0.00000 0.00021 0.00021 1.57209 A23 1.91792 0.00000 0.00000 -0.00003 -0.00003 1.91790 A24 1.99313 0.00000 0.00000 0.00011 0.00011 1.99325 A25 2.11007 0.00000 0.00000 0.00006 0.00006 2.11013 A26 2.10574 0.00000 0.00000 0.00000 0.00000 2.10574 A27 1.38472 0.00001 0.00000 0.00078 0.00078 1.38550 A28 1.91796 0.00000 0.00000 -0.00006 -0.00006 1.91790 A29 1.57172 0.00000 0.00000 0.00036 0.00036 1.57208 A30 1.56443 0.00000 0.00000 -0.00042 -0.00042 1.56401 A31 2.10576 0.00000 0.00000 -0.00002 -0.00002 2.10574 A32 2.11004 0.00000 0.00000 0.00008 0.00008 2.11013 A33 1.99326 0.00000 0.00000 -0.00001 -0.00001 1.99325 A34 1.38542 0.00000 0.00000 0.00009 0.00009 1.38550 D1 -1.38520 0.00000 0.00000 0.00026 0.00026 -1.38493 D2 2.14213 0.00001 0.00000 0.00001 0.00001 2.14214 D3 0.39540 0.00000 0.00000 0.00026 0.00026 0.39566 D4 2.73916 0.00000 0.00000 0.00037 0.00037 2.73953 D5 -0.58449 -0.00001 0.00000 0.00024 0.00024 -0.58425 D6 0.01207 0.00000 0.00000 0.00012 0.00012 0.01219 D7 2.97161 0.00000 0.00000 -0.00002 -0.00002 2.97159 D8 -1.91883 0.00000 0.00000 0.00011 0.00011 -1.91871 D9 1.04071 0.00000 0.00000 -0.00003 -0.00003 1.04069 D10 1.21796 -0.00001 0.00000 -0.00087 -0.00087 1.21709 D11 -2.92103 0.00000 0.00000 -0.00075 -0.00075 -2.92179 D12 -0.92777 0.00000 0.00000 -0.00077 -0.00077 -0.92854 D13 -3.08696 -0.00001 0.00000 -0.00089 -0.00089 -3.08785 D14 -0.94277 0.00000 0.00000 -0.00077 -0.00077 -0.94354 D15 1.05050 0.00000 0.00000 -0.00079 -0.00079 1.04971 D16 -0.90801 -0.00001 0.00000 -0.00081 -0.00081 -0.90882 D17 1.23619 0.00000 0.00000 -0.00069 -0.00069 1.23549 D18 -3.05373 0.00000 0.00000 -0.00071 -0.00071 -3.05445 D19 -0.87030 0.00000 0.00000 -0.00083 -0.00083 -0.87113 D20 -0.00037 0.00000 0.00000 0.00037 0.00037 0.00000 D21 -2.96306 0.00001 0.00000 0.00045 0.00045 -2.96261 D22 2.96237 0.00000 0.00000 0.00025 0.00025 2.96261 D23 -0.00033 0.00000 0.00000 0.00033 0.00033 0.00000 D24 1.38533 -0.00001 0.00000 -0.00040 -0.00040 1.38493 D25 -2.14204 -0.00001 0.00000 -0.00010 -0.00010 -2.14214 D26 -0.39576 0.00000 0.00000 0.00010 0.00010 -0.39566 D27 -2.97191 0.00001 0.00000 0.00032 0.00032 -2.97159 D28 -0.01242 0.00001 0.00000 0.00023 0.00023 -0.01219 D29 0.58426 0.00001 0.00000 -0.00001 -0.00001 0.58425 D30 -2.73943 0.00001 0.00000 -0.00010 -0.00010 -2.73953 D31 -1.04042 -0.00001 0.00000 -0.00027 -0.00027 -1.04069 D32 1.91907 -0.00001 0.00000 -0.00036 -0.00036 1.91871 D33 -1.04885 0.00000 0.00000 -0.00085 -0.00085 -1.04971 D34 0.94428 0.00000 0.00000 -0.00074 -0.00074 0.94354 D35 3.08851 0.00000 0.00000 -0.00066 -0.00066 3.08785 D36 0.92922 0.00000 0.00000 -0.00068 -0.00068 0.92854 D37 2.92235 0.00000 0.00000 -0.00056 -0.00056 2.92179 D38 -1.21661 0.00001 0.00000 -0.00048 -0.00048 -1.21709 D39 3.05522 0.00000 0.00000 -0.00078 -0.00078 3.05445 D40 -1.23483 0.00000 0.00000 -0.00066 -0.00066 -1.23549 D41 0.90940 0.00000 0.00000 -0.00058 -0.00058 0.90882 D42 0.87155 0.00000 0.00000 -0.00042 -0.00042 0.87113 D43 -0.39890 0.00000 0.00000 0.00014 0.00014 -0.39876 D44 -1.96810 -0.00001 0.00000 0.00018 0.00018 -1.96792 D45 1.57553 -0.00001 0.00000 -0.00026 -0.00026 1.57527 D46 -0.00085 0.00000 0.00000 0.00085 0.00085 0.00000 D47 -1.78891 -0.00001 0.00000 0.00045 0.00045 -1.78847 D48 1.78012 0.00000 0.00000 0.00031 0.00031 1.78043 D49 -1.78203 0.00001 0.00000 0.00160 0.00160 -1.78043 D50 2.71309 0.00000 0.00000 0.00120 0.00120 2.71429 D51 -0.00106 0.00001 0.00000 0.00106 0.00106 0.00000 D52 1.78737 0.00001 0.00000 0.00110 0.00110 1.78847 D53 -0.00069 0.00000 0.00000 0.00069 0.00069 0.00000 D54 -2.71485 0.00001 0.00000 0.00056 0.00056 -2.71429 D55 0.39851 0.00000 0.00000 0.00025 0.00025 0.39876 D56 -1.57585 0.00000 0.00000 0.00058 0.00058 -1.57527 D57 1.96747 0.00001 0.00000 0.00045 0.00045 1.96792 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001758 0.001800 YES RMS Displacement 0.000449 0.001200 YES Predicted change in Energy=-6.038892D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0855 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0819 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3798 -DE/DX = 0.0 ! ! R4 R(1,14) 2.1145 -DE/DX = 0.0 ! ! R5 R(2,16) 2.2754 -DE/DX = 0.0 ! ! R6 R(4,5) 1.0897 -DE/DX = 0.0 ! ! R7 R(4,9) 1.411 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0819 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0855 -DE/DX = 0.0 ! ! R10 R(6,9) 1.3798 -DE/DX = 0.0 ! ! R11 R(6,11) 2.1147 -DE/DX = 0.0 ! ! R12 R(8,12) 2.276 -DE/DX = 0.0 ! ! R13 R(9,10) 1.0897 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0828 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0833 -DE/DX = 0.0 ! ! R16 R(11,14) 1.3818 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0833 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0828 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.366 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.7669 -DE/DX = 0.0 ! ! A3 A(2,1,14) 87.4053 -DE/DX = 0.0 ! ! A4 A(3,1,4) 120.9526 -DE/DX = 0.0 ! ! A5 A(3,1,14) 102.0604 -DE/DX = 0.0 ! ! A6 A(4,1,14) 99.9326 -DE/DX = 0.0 ! ! A7 A(1,2,16) 81.3672 -DE/DX = 0.0 ! ! A8 A(1,4,5) 120.136 -DE/DX = 0.0 ! ! A9 A(1,4,9) 120.7177 -DE/DX = 0.0 ! ! A10 A(5,4,9) 118.3434 -DE/DX = 0.0 ! ! A11 A(7,6,8) 113.3577 -DE/DX = 0.0 ! ! A12 A(7,6,9) 120.9536 -DE/DX = 0.0 ! ! A13 A(7,6,11) 102.0946 -DE/DX = 0.0 ! ! A14 A(8,6,9) 121.7732 -DE/DX = 0.0 ! ! A15 A(8,6,11) 87.3857 -DE/DX = 0.0 ! ! A16 A(9,6,11) 99.9206 -DE/DX = 0.0 ! ! A17 A(6,8,12) 81.3568 -DE/DX = 0.0 ! ! A18 A(4,9,6) 120.7156 -DE/DX = 0.0 ! ! A19 A(4,9,10) 118.3428 -DE/DX = 0.0 ! ! A20 A(6,9,10) 120.1382 -DE/DX = 0.0 ! ! A21 A(6,11,12) 89.6454 -DE/DX = 0.0 ! ! A22 A(6,11,13) 90.0619 -DE/DX = 0.0 ! ! A23 A(6,11,14) 109.889 -DE/DX = 0.0 ! ! A24 A(12,11,13) 114.1981 -DE/DX = 0.0 ! ! A25 A(12,11,14) 120.8981 -DE/DX = 0.0 ! ! A26 A(13,11,14) 120.65 -DE/DX = 0.0 ! ! A27 A(8,12,11) 79.3388 -DE/DX = 0.0 ! ! A28 A(1,14,11) 109.8911 -DE/DX = 0.0 ! ! A29 A(1,14,15) 90.0532 -DE/DX = 0.0 ! ! A30 A(1,14,16) 89.6353 -DE/DX = 0.0 ! ! A31 A(11,14,15) 120.6511 -DE/DX = 0.0 ! ! A32 A(11,14,16) 120.8967 -DE/DX = 0.0 ! ! A33 A(15,14,16) 114.2054 -DE/DX = 0.0 ! ! A34 A(2,16,14) 79.3786 -DE/DX = 0.0 ! ! D1 D(3,1,2,16) -79.3658 -DE/DX = 0.0 ! ! D2 D(4,1,2,16) 122.7351 -DE/DX = 0.0 ! ! D3 D(14,1,2,16) 22.6548 -DE/DX = 0.0 ! ! D4 D(2,1,4,5) 156.9422 -DE/DX = 0.0 ! ! D5 D(2,1,4,9) -33.4885 -DE/DX = 0.0 ! ! D6 D(3,1,4,5) 0.6915 -DE/DX = 0.0 ! ! D7 D(3,1,4,9) 170.2608 -DE/DX = 0.0 ! ! D8 D(14,1,4,5) -109.9407 -DE/DX = 0.0 ! ! D9 D(14,1,4,9) 59.6286 -DE/DX = 0.0 ! ! D10 D(2,1,14,11) 69.7839 -DE/DX = 0.0 ! ! D11 D(2,1,14,15) -167.3628 -DE/DX = 0.0 ! ! D12 D(2,1,14,16) -53.1572 -DE/DX = 0.0 ! ! D13 D(3,1,14,11) -176.8697 -DE/DX = 0.0 ! ! D14 D(3,1,14,15) -54.0165 -DE/DX = 0.0 ! ! D15 D(3,1,14,16) 60.1891 -DE/DX = 0.0 ! ! D16 D(4,1,14,11) -52.025 -DE/DX = 0.0 ! ! D17 D(4,1,14,15) 70.8283 -DE/DX = 0.0 ! ! D18 D(4,1,14,16) -174.9661 -DE/DX = 0.0 ! ! D19 D(1,2,16,14) -49.8647 -DE/DX = 0.0 ! ! D20 D(1,4,9,6) -0.0212 -DE/DX = 0.0 ! ! D21 D(1,4,9,10) -169.7711 -DE/DX = 0.0 ! ! D22 D(5,4,9,6) 169.7311 -DE/DX = 0.0 ! ! D23 D(5,4,9,10) -0.0187 -DE/DX = 0.0 ! ! D24 D(7,6,8,12) 79.3735 -DE/DX = 0.0 ! ! D25 D(9,6,8,12) -122.73 -DE/DX = 0.0 ! ! D26 D(11,6,8,12) -22.6756 -DE/DX = 0.0 ! ! D27 D(7,6,9,4) -170.2782 -DE/DX = 0.0 ! ! D28 D(7,6,9,10) -0.7118 -DE/DX = 0.0 ! ! D29 D(8,6,9,4) 33.4758 -DE/DX = 0.0 ! ! D30 D(8,6,9,10) -156.9578 -DE/DX = 0.0 ! ! D31 D(11,6,9,4) -59.6117 -DE/DX = 0.0 ! ! D32 D(11,6,9,10) 109.9547 -DE/DX = 0.0 ! ! D33 D(7,6,11,12) -60.095 -DE/DX = 0.0 ! ! D34 D(7,6,11,13) 54.1032 -DE/DX = 0.0 ! ! D35 D(7,6,11,14) 176.9585 -DE/DX = 0.0 ! ! D36 D(8,6,11,12) 53.2402 -DE/DX = 0.0 ! ! D37 D(8,6,11,13) 167.4384 -DE/DX = 0.0 ! ! D38 D(8,6,11,14) -69.7064 -DE/DX = 0.0 ! ! D39 D(9,6,11,12) 175.0514 -DE/DX = 0.0 ! ! D40 D(9,6,11,13) -70.7504 -DE/DX = 0.0 ! ! D41 D(9,6,11,14) 52.1049 -DE/DX = 0.0 ! ! D42 D(6,8,12,11) 49.9361 -DE/DX = 0.0 ! ! D43 D(6,11,12,8) -22.8554 -DE/DX = 0.0 ! ! D44 D(13,11,12,8) -112.7639 -DE/DX = 0.0 ! ! D45 D(14,11,12,8) 90.2715 -DE/DX = 0.0 ! ! D46 D(6,11,14,1) -0.0487 -DE/DX = 0.0 ! ! D47 D(6,11,14,15) -102.4973 -DE/DX = 0.0 ! ! D48 D(6,11,14,16) 101.9932 -DE/DX = 0.0 ! ! D49 D(12,11,14,1) -102.1027 -DE/DX = 0.0 ! ! D50 D(12,11,14,15) 155.4488 -DE/DX = 0.0 ! ! D51 D(12,11,14,16) -0.0608 -DE/DX = 0.0 ! ! D52 D(13,11,14,1) 102.4088 -DE/DX = 0.0 ! ! D53 D(13,11,14,15) -0.0397 -DE/DX = 0.0 ! ! D54 D(13,11,14,16) -155.5493 -DE/DX = 0.0 ! ! D55 D(1,14,16,2) 22.8331 -DE/DX = 0.0 ! ! D56 D(11,14,16,2) -90.2893 -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 Sun Mar 11 15:14:17 2018.