Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12780. 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 28-Nov-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition Stat es\Exercise 1\NEW with MOs\Product\product_min_pm6_symbroken.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity gfprint integral=grid=ultrafine pop=f ull ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=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=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=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; 1/14=-1,18=20,19=15,26=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 0.64897 1.30158 -0.2087 H 1.22467 2.14319 -0.58405 C 1.434 0.11436 0.26 H 2.46474 0.12864 -0.17064 H 1.56928 0.21471 1.37077 C -0.68869 1.30113 -0.13103 H -1.3038 2.14234 -0.42872 C -1.39523 0.07457 0.37649 H -1.27814 0.00019 1.48726 H -2.48425 0.12696 0.17884 C -0.76997 -1.16601 -0.31144 H -0.9694 -1.09431 -1.44823 H -1.30647 -2.131 0.0438 C 0.77079 -1.26256 -0.03964 H 0.97782 -1.97491 0.83978 H 1.28099 -1.73422 -0.96288 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0866 estimate D2E/DX2 ! ! R2 R(1,3) 1.4985 estimate D2E/DX2 ! ! R3 R(1,6) 1.3399 estimate D2E/DX2 ! ! R4 R(3,4) 1.1172 estimate D2E/DX2 ! ! R5 R(3,5) 1.1235 estimate D2E/DX2 ! ! R6 R(3,14) 1.5574 estimate D2E/DX2 ! ! R7 R(6,7) 1.0838 estimate D2E/DX2 ! ! R8 R(6,8) 1.5037 estimate D2E/DX2 ! ! R9 R(8,9) 1.1194 estimate D2E/DX2 ! ! R10 R(8,10) 1.108 estimate D2E/DX2 ! ! R11 R(8,11) 1.5502 estimate D2E/DX2 ! ! R12 R(11,12) 1.1564 estimate D2E/DX2 ! ! R13 R(11,13) 1.1598 estimate D2E/DX2 ! ! R14 R(11,14) 1.5675 estimate D2E/DX2 ! ! R15 R(14,15) 1.1505 estimate D2E/DX2 ! ! R16 R(14,16) 1.1555 estimate D2E/DX2 ! ! A1 A(2,1,3) 116.3688 estimate D2E/DX2 ! ! A2 A(2,1,6) 123.3141 estimate D2E/DX2 ! ! A3 A(3,1,6) 120.3053 estimate D2E/DX2 ! ! A4 A(1,3,4) 110.6499 estimate D2E/DX2 ! ! A5 A(1,3,5) 107.5518 estimate D2E/DX2 ! ! A6 A(1,3,14) 114.6574 estimate D2E/DX2 ! ! A7 A(4,3,5) 105.5968 estimate D2E/DX2 ! ! A8 A(4,3,14) 109.2706 estimate D2E/DX2 ! ! A9 A(5,3,14) 108.6916 estimate D2E/DX2 ! ! A10 A(1,6,7) 123.3954 estimate D2E/DX2 ! ! A11 A(1,6,8) 119.2688 estimate D2E/DX2 ! ! A12 A(7,6,8) 117.3314 estimate D2E/DX2 ! ! A13 A(6,8,9) 109.8746 estimate D2E/DX2 ! ! A14 A(6,8,10) 111.2859 estimate D2E/DX2 ! ! A15 A(6,8,11) 108.2679 estimate D2E/DX2 ! ! A16 A(9,8,10) 106.4368 estimate D2E/DX2 ! ! A17 A(9,8,11) 110.1798 estimate D2E/DX2 ! ! A18 A(10,8,11) 110.7981 estimate D2E/DX2 ! ! A19 A(8,11,12) 108.4855 estimate D2E/DX2 ! ! A20 A(8,11,13) 110.0799 estimate D2E/DX2 ! ! A21 A(8,11,14) 111.6409 estimate D2E/DX2 ! ! A22 A(12,11,13) 105.8374 estimate D2E/DX2 ! ! A23 A(12,11,14) 110.108 estimate D2E/DX2 ! ! A24 A(13,11,14) 110.5063 estimate D2E/DX2 ! ! A25 A(3,14,11) 113.4204 estimate D2E/DX2 ! ! A26 A(3,14,15) 108.8874 estimate D2E/DX2 ! ! A27 A(3,14,16) 109.062 estimate D2E/DX2 ! ! A28 A(11,14,15) 110.3371 estimate D2E/DX2 ! ! A29 A(11,14,16) 108.6997 estimate D2E/DX2 ! ! A30 A(15,14,16) 106.1733 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -19.8588 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 95.0109 estimate D2E/DX2 ! ! D3 D(2,1,3,14) -143.9891 estimate D2E/DX2 ! ! D4 D(6,1,3,4) 161.3537 estimate D2E/DX2 ! ! D5 D(6,1,3,5) -83.7766 estimate D2E/DX2 ! ! D6 D(6,1,3,14) 37.2235 estimate D2E/DX2 ! ! D7 D(2,1,6,7) -0.4991 estimate D2E/DX2 ! ! D8 D(2,1,6,8) 178.7136 estimate D2E/DX2 ! ! D9 D(3,1,6,7) 178.2008 estimate D2E/DX2 ! ! D10 D(3,1,6,8) -2.5864 estimate D2E/DX2 ! ! D11 D(1,3,14,11) -19.9712 estimate D2E/DX2 ! ! D12 D(1,3,14,15) -143.2352 estimate D2E/DX2 ! ! D13 D(1,3,14,16) 101.3166 estimate D2E/DX2 ! ! D14 D(4,3,14,11) -144.8305 estimate D2E/DX2 ! ! D15 D(4,3,14,15) 91.9055 estimate D2E/DX2 ! ! D16 D(4,3,14,16) -23.5427 estimate D2E/DX2 ! ! D17 D(5,3,14,11) 100.4002 estimate D2E/DX2 ! ! D18 D(5,3,14,15) -22.8638 estimate D2E/DX2 ! ! D19 D(5,3,14,16) -138.3119 estimate D2E/DX2 ! ! D20 D(1,6,8,9) 74.9444 estimate D2E/DX2 ! ! D21 D(1,6,8,10) -167.4266 estimate D2E/DX2 ! ! D22 D(1,6,8,11) -45.4276 estimate D2E/DX2 ! ! D23 D(7,6,8,9) -105.7955 estimate D2E/DX2 ! ! D24 D(7,6,8,10) 11.8336 estimate D2E/DX2 ! ! D25 D(7,6,8,11) 133.8325 estimate D2E/DX2 ! ! D26 D(6,8,11,12) -63.58 estimate D2E/DX2 ! ! D27 D(6,8,11,13) -178.958 estimate D2E/DX2 ! ! D28 D(6,8,11,14) 57.9284 estimate D2E/DX2 ! ! D29 D(9,8,11,12) 176.2386 estimate D2E/DX2 ! ! D30 D(9,8,11,13) 60.8606 estimate D2E/DX2 ! ! D31 D(9,8,11,14) -62.2531 estimate D2E/DX2 ! ! D32 D(10,8,11,12) 58.7176 estimate D2E/DX2 ! ! D33 D(10,8,11,13) -56.6604 estimate D2E/DX2 ! ! D34 D(10,8,11,14) -179.774 estimate D2E/DX2 ! ! D35 D(8,11,14,3) -25.8301 estimate D2E/DX2 ! ! D36 D(8,11,14,15) 96.6343 estimate D2E/DX2 ! ! D37 D(8,11,14,16) -147.3211 estimate D2E/DX2 ! ! D38 D(12,11,14,3) 94.7341 estimate D2E/DX2 ! ! D39 D(12,11,14,15) -142.8015 estimate D2E/DX2 ! ! D40 D(12,11,14,16) -26.7568 estimate D2E/DX2 ! ! D41 D(13,11,14,3) -148.7009 estimate D2E/DX2 ! ! D42 D(13,11,14,15) -26.2365 estimate D2E/DX2 ! ! D43 D(13,11,14,16) 89.8082 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.648967 1.301577 -0.208700 2 1 0 1.224670 2.143190 -0.584053 3 6 0 1.433996 0.114361 0.260001 4 1 0 2.464740 0.128641 -0.170635 5 1 0 1.569284 0.214711 1.370766 6 6 0 -0.688688 1.301127 -0.131032 7 1 0 -1.303796 2.142336 -0.428721 8 6 0 -1.395232 0.074574 0.376494 9 1 0 -1.278138 0.000186 1.487260 10 1 0 -2.484250 0.126957 0.178837 11 6 0 -0.769972 -1.166011 -0.311439 12 1 0 -0.969403 -1.094312 -1.448232 13 1 0 -1.306467 -2.130998 0.043800 14 6 0 0.770788 -1.262558 -0.039644 15 1 0 0.977818 -1.974912 0.839781 16 1 0 1.280985 -1.734223 -0.962879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086571 0.000000 3 C 1.498477 2.207349 0.000000 4 H 2.162004 2.401478 1.117177 0.000000 5 H 2.126728 2.767509 1.123464 1.784703 0.000000 6 C 1.339908 2.138980 2.463150 3.364580 2.921324 7 H 2.137421 2.533233 3.475993 4.280589 3.899805 8 C 2.454942 3.473573 2.831905 3.898930 3.129947 9 H 2.878130 3.891896 2.979072 4.095638 2.857867 10 H 3.368526 4.289905 3.919107 4.961314 4.226054 11 C 2.848321 3.873464 2.612158 3.487020 3.195047 12 H 3.145766 4.005269 3.186735 3.862798 4.013131 13 H 3.958541 5.006949 3.549439 4.401585 3.941210 14 C 2.572588 3.478722 1.557414 2.195920 2.192983 15 H 3.455841 4.364287 2.215695 2.767095 2.329426 16 H 3.191287 3.896282 2.221736 2.345035 3.054073 6 7 8 9 10 6 C 0.000000 7 H 1.083794 0.000000 8 C 1.503735 2.220894 0.000000 9 H 2.158418 2.874100 1.119395 0.000000 10 H 2.167657 2.413369 1.108049 1.784026 0.000000 11 C 2.475060 3.353190 1.550243 2.203081 2.202473 12 H 2.748080 3.409855 2.208450 3.148072 2.536457 13 H 3.491661 4.299380 2.232289 2.574165 2.550249 14 C 2.951424 4.006068 2.579290 2.850273 3.545950 15 H 3.801599 4.875099 3.169605 3.067504 4.103732 16 H 3.712806 4.689790 3.496828 3.944676 4.352528 11 12 13 14 15 11 C 0.000000 12 H 1.156379 0.000000 13 H 1.159837 1.847834 0.000000 14 C 1.567525 2.245148 2.253029 0.000000 15 H 2.243746 3.130835 2.424027 1.150521 0.000000 16 H 2.225683 2.389414 2.804593 1.155479 1.843753 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 0.145259 1.445744 -0.206468 2 1 0 0.386232 2.436816 -0.581095 3 6 0 1.300166 0.609293 0.253936 4 1 0 2.257649 0.985926 -0.181331 5 1 0 1.397828 0.748447 1.364463 6 6 0 -1.106402 0.974911 -0.122710 7 1 0 -1.979636 1.546815 -0.414252 8 6 0 -1.333797 -0.422805 0.383155 9 1 0 -1.191742 -0.453631 1.493073 10 1 0 -2.372825 -0.756188 0.190670 11 6 0 -0.316245 -1.362938 -0.312538 12 1 0 -0.534582 -1.363520 -1.448117 13 1 0 -0.477257 -2.455683 0.041307 14 6 0 1.161630 -0.912249 -0.048149 15 1 0 1.610834 -1.508212 0.827488 16 1 0 1.799835 -1.172496 -0.975564 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5899141 4.5112913 2.5739950 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.274499104212 2.732060312173 -0.390167144195 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 0.729872336468 4.604914039904 -1.098109792520 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 C3 Shell 3 SP 6 bf 6 - 9 2.456957437480 1.151396108706 0.479869139837 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 H4 Shell 4 S 6 bf 10 - 10 4.266339240399 1.863130322176 -0.342665062115 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 H5 Shell 5 S 6 bf 11 - 11 2.641511512400 1.414360296764 2.578460850733 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C6 Shell 6 SP 6 bf 12 - 15 -2.090796725675 1.842314900917 -0.231888137411 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 16 - 16 -3.740970399027 2.923056880495 -0.782822946563 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C8 Shell 8 SP 6 bf 17 - 20 -2.520511238187 -0.798986191144 0.724058958440 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 21 - 21 -2.252066212389 -0.857238004665 2.821498208743 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 -4.483988525713 -1.428988016131 0.360314856385 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 -0.597615810030 -2.575580419436 -0.590611544608 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 -1.010214071660 -2.576680271994 -2.736545260612 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 -0.901885086879 -4.640567974130 0.078058763678 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 2.195162383720 -1.723901672077 -0.090989171474 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 3.044035507993 -2.850108439145 1.563726528941 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 3.401194789281 -2.215697068107 -1.843548750203 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 145.7169819347 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.472176018528E-02 A.U. after 13 cycles NFock= 12 Conv=0.35D-08 -V/T= 1.0002 ********************************************************************** 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 -- -1.05961 -0.93545 -0.92594 -0.78532 -0.74636 Alpha occ. eigenvalues -- -0.62630 -0.61158 -0.57534 -0.50716 -0.49434 Alpha occ. eigenvalues -- -0.49163 -0.46912 -0.46371 -0.41822 -0.40931 Alpha occ. eigenvalues -- -0.39434 -0.34645 Alpha virt. eigenvalues -- 0.05475 0.14880 0.15537 0.17138 0.17170 Alpha virt. eigenvalues -- 0.18531 0.19626 0.20779 0.21253 0.22250 Alpha virt. eigenvalues -- 0.22603 0.22760 0.23086 0.23396 0.23805 Alpha virt. eigenvalues -- 0.24120 0.24613 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05961 -0.93545 -0.92594 -0.78532 -0.74636 1 1 C 1S 0.38944 0.21160 -0.41571 -0.18551 0.26104 2 1PX -0.04482 0.18704 0.14977 0.24428 0.20633 3 1PY -0.11444 -0.01230 -0.02095 -0.07646 0.08151 4 1PZ 0.03716 0.02665 -0.00040 0.08476 -0.00850 5 2 H 1S 0.12408 0.10910 -0.18494 -0.10922 0.19475 6 3 C 1S 0.35494 0.48130 0.03970 0.34719 0.05351 7 1PX -0.09349 0.02139 0.08685 0.10146 -0.09628 8 1PY -0.02248 0.01020 -0.17508 0.07370 0.27052 9 1PZ -0.02650 -0.01538 0.00939 0.07430 -0.02811 10 4 H 1S 0.12629 0.23183 0.02446 0.20192 0.03427 11 5 H 1S 0.14465 0.20739 0.01673 0.20717 0.01915 12 6 C 1S 0.39428 -0.21054 -0.40104 -0.17313 -0.29679 13 1PX 0.11205 0.11977 -0.10653 -0.12808 0.18628 14 1PY -0.06152 0.13213 -0.12137 -0.22249 0.02493 15 1PZ 0.02332 -0.03301 0.01672 0.10919 -0.02386 16 7 H 1S 0.12582 -0.10696 -0.17722 -0.10289 -0.21628 17 8 C 1S 0.36915 -0.45811 0.05441 0.37142 -0.03186 18 1PX 0.08332 0.02327 0.04949 -0.12055 0.09295 19 1PY 0.04663 0.00199 -0.17473 -0.00918 -0.25374 20 1PZ -0.04769 0.03269 -0.00632 0.09830 -0.04455 21 9 H 1S 0.15183 -0.18329 0.02874 0.21361 -0.02884 22 10 H 1S 0.13085 -0.22297 0.02872 0.22405 -0.01582 23 11 C 1S 0.31919 -0.22189 0.39875 -0.24380 0.36191 24 1PX 0.00657 0.15378 0.08332 -0.18848 -0.15908 25 1PY 0.09387 -0.02880 -0.02192 0.09113 -0.09556 26 1PZ 0.03971 -0.03209 0.01789 0.09139 -0.04363 27 12 H 1S 0.12426 -0.09535 0.15687 -0.13923 0.19911 28 13 H 1S 0.10628 -0.09887 0.18307 -0.12594 0.21625 29 14 C 1S 0.30751 0.23187 0.41725 -0.22477 -0.35592 30 1PX -0.07010 0.10145 -0.04863 0.08420 -0.19765 31 1PY 0.06722 0.12366 -0.05923 0.19594 -0.00492 32 1PZ 0.00667 0.02407 -0.00942 0.08565 -0.04499 33 15 H 1S 0.11185 0.09954 0.18793 -0.10112 -0.22042 34 16 H 1S 0.10974 0.10669 0.18136 -0.13636 -0.19756 6 7 8 9 10 O O O O O Eigenvalues -- -0.62630 -0.61158 -0.57534 -0.50716 -0.49434 1 1 C 1S 0.25278 0.05899 -0.05475 -0.01543 -0.08167 2 1PX 0.05073 0.10842 -0.15829 0.27872 -0.22692 3 1PY 0.14144 0.39509 0.08572 -0.02067 -0.07352 4 1PZ -0.03410 -0.16218 0.13401 0.19411 -0.05839 5 2 H 1S 0.22457 0.31978 -0.03314 -0.02371 -0.12134 6 3 C 1S -0.21197 -0.01559 0.03787 -0.00130 0.04322 7 1PX -0.19355 0.27392 0.04380 -0.12570 0.33009 8 1PY -0.02044 0.11244 0.00872 0.34797 -0.05904 9 1PZ -0.08499 -0.08286 0.42679 0.00667 -0.29517 10 4 H 1S -0.18965 0.19822 -0.06928 0.00548 0.30935 11 5 H 1S -0.16168 -0.03299 0.31195 0.02893 -0.17631 12 6 C 1S -0.24137 -0.01595 0.06226 0.05222 0.06060 13 1PX 0.25613 -0.29981 -0.03101 -0.23617 0.12425 14 1PY -0.01491 0.20179 0.22723 -0.11761 0.17987 15 1PZ 0.09946 -0.10684 0.04678 0.23673 0.00772 16 7 H 1S -0.27805 0.23981 0.12120 0.08081 0.02621 17 8 C 1S 0.18763 0.05761 -0.07530 -0.03513 -0.01337 18 1PX -0.00732 -0.32722 0.07586 -0.01620 0.25015 19 1PY -0.10872 -0.13647 -0.08848 0.37018 -0.07889 20 1PZ 0.30216 0.02271 0.18596 0.27598 0.37104 21 9 H 1S 0.28010 0.01859 0.10459 0.17061 0.28302 22 10 H 1S 0.08023 0.25821 -0.08775 -0.12454 -0.21466 23 11 C 1S -0.18590 -0.01616 0.07311 0.01840 0.04570 24 1PX 0.08980 -0.07010 0.00241 0.36294 -0.03201 25 1PY 0.06845 -0.20294 -0.24617 -0.17491 -0.13063 26 1PZ 0.24675 -0.04767 0.26660 -0.08556 0.17010 27 12 H 1S -0.25112 0.03599 -0.14360 0.02029 -0.09491 28 13 H 1S -0.08614 0.11666 0.24947 0.07501 0.15817 29 14 C 1S 0.18565 0.04282 -0.05966 -0.01906 -0.07215 30 1PX 0.05063 0.21580 -0.05706 -0.18116 0.02918 31 1PY -0.13406 -0.14008 -0.13859 -0.27344 0.14911 32 1PZ 0.06010 -0.06298 0.39805 -0.22646 -0.21032 33 15 H 1S 0.17306 0.09402 0.21621 -0.08254 -0.20793 34 16 H 1S 0.08935 0.15568 -0.24682 0.09663 0.07837 11 12 13 14 15 O O O O O Eigenvalues -- -0.49163 -0.46912 -0.46371 -0.41822 -0.40931 1 1 C 1S 0.05476 -0.03020 -0.04168 0.02347 -0.00831 2 1PX -0.23481 -0.05933 -0.17089 0.08688 -0.23453 3 1PY -0.20919 0.21784 0.30337 0.12818 -0.00658 4 1PZ 0.18279 -0.07285 0.04335 -0.09448 -0.12190 5 2 H 1S -0.20375 0.15319 0.15128 0.16388 -0.01863 6 3 C 1S -0.02019 -0.10517 -0.02269 0.01807 0.00199 7 1PX 0.02280 0.38035 0.08349 -0.05995 0.29964 8 1PY 0.09472 0.21526 -0.16312 -0.32444 -0.00120 9 1PZ 0.14569 0.08542 0.36736 -0.16207 -0.07404 10 4 H 1S -0.01483 0.22984 -0.10931 -0.07256 0.24226 11 5 H 1S 0.10708 0.05586 0.26220 -0.15562 -0.04075 12 6 C 1S 0.00866 0.04845 -0.07423 0.00332 -0.00660 13 1PX 0.35407 0.09735 0.01522 -0.06461 0.23355 14 1PY -0.00782 -0.30685 0.18449 -0.17168 -0.04509 15 1PZ 0.12766 0.09335 0.08268 0.13597 -0.02286 16 7 H 1S -0.24264 -0.18400 0.00239 -0.06266 -0.18733 17 8 C 1S -0.00696 0.08350 0.02680 -0.03033 -0.01481 18 1PX -0.24601 0.36335 0.06012 0.01653 -0.35435 19 1PY 0.02142 0.21832 -0.06292 0.32275 0.10422 20 1PZ 0.04796 -0.17818 0.23557 0.18628 0.02640 21 9 H 1S 0.00837 -0.05957 0.20591 0.13210 -0.02970 22 10 H 1S 0.15797 -0.25124 -0.04529 -0.13959 0.24445 23 11 C 1S -0.07869 0.02195 0.02967 -0.01399 0.01538 24 1PX -0.16314 -0.11772 0.06269 -0.10974 0.42690 25 1PY -0.30902 0.17186 0.28065 -0.26175 0.00828 26 1PZ -0.26481 0.00263 -0.32630 -0.31263 -0.11088 27 12 H 1S 0.17548 0.02567 0.25287 0.26186 0.03347 28 13 H 1S 0.13686 -0.10166 -0.28043 0.13611 -0.07578 29 14 C 1S -0.05204 -0.05058 0.01717 -0.01294 0.01714 30 1PX 0.37383 0.15882 -0.08191 0.13436 -0.40491 31 1PY -0.15196 -0.29891 0.13727 0.29033 -0.06777 32 1PZ -0.13324 0.09241 -0.21007 0.33072 0.17501 33 15 H 1S 0.06787 0.19586 -0.19446 0.12306 0.01907 34 16 H 1S 0.23554 0.03871 0.08509 -0.22152 -0.28690 16 17 18 19 20 O O V V V Eigenvalues -- -0.39434 -0.34645 0.05475 0.14880 0.15537 1 1 C 1S 0.01010 0.00379 -0.00311 -0.08318 0.06590 2 1PX 0.08948 -0.05454 0.05263 -0.15101 0.16233 3 1PY -0.23948 0.22060 -0.25210 0.16020 -0.05221 4 1PZ 0.05434 0.58833 -0.63858 -0.09422 -0.02968 5 2 H 1S -0.19311 -0.01156 0.00711 -0.13145 -0.08099 6 3 C 1S 0.00111 -0.00963 0.01304 -0.05194 -0.14073 7 1PX -0.05572 0.04895 -0.00658 -0.12963 0.19208 8 1PY 0.25019 -0.03273 -0.02158 0.42962 0.23560 9 1PZ -0.19048 -0.19669 0.00882 -0.00789 0.11128 10 4 H 1S 0.09476 0.09807 -0.04282 0.00664 -0.14757 11 5 H 1S -0.13606 -0.19639 0.11861 0.01103 -0.06162 12 6 C 1S -0.02259 0.00279 0.00487 -0.08724 -0.01741 13 1PX -0.04657 -0.03349 -0.05138 0.00070 0.07872 14 1PY 0.24822 0.23146 0.24187 0.21877 0.08493 15 1PZ -0.11577 0.59293 0.64178 -0.11933 0.01932 16 7 H 1S 0.16828 -0.00942 -0.00281 -0.12672 0.05867 17 8 C 1S -0.02261 -0.00676 -0.01591 -0.05581 0.03213 18 1PX 0.06952 -0.02818 -0.02052 -0.21986 0.10829 19 1PY -0.22011 -0.05877 0.00551 0.43837 0.03097 20 1PZ 0.20735 -0.16835 0.00255 0.08180 -0.02341 21 9 H 1S 0.17966 -0.17106 -0.10667 0.00646 -0.03499 22 10 H 1S -0.04275 0.06683 0.02832 -0.03048 0.14200 23 11 C 1S -0.00093 0.05192 0.04492 0.07319 0.17055 24 1PX -0.08813 -0.05957 -0.07730 -0.31974 0.51712 25 1PY 0.24861 0.10082 0.05469 0.24561 0.15289 26 1PZ -0.28200 0.05057 0.03976 0.14556 0.06960 27 12 H 1S 0.25669 -0.01636 -0.00044 0.03077 0.04738 28 13 H 1S -0.27268 -0.03965 -0.02714 0.14027 0.09457 29 14 C 1S -0.02104 0.04670 -0.03730 0.14787 -0.07909 30 1PX 0.06122 -0.03130 -0.01578 -0.13297 0.49820 31 1PY -0.23279 0.08595 -0.08648 0.31953 0.38332 32 1PZ 0.27345 0.06446 -0.02028 0.05268 0.12320 33 15 H 1S 0.29928 0.01740 0.01210 0.09352 -0.04027 34 16 H 1S -0.12592 -0.05575 0.01568 0.11921 -0.04112 21 22 23 24 25 V V V V V Eigenvalues -- 0.17138 0.17170 0.18531 0.19626 0.20779 1 1 C 1S 0.11565 0.17328 0.11246 -0.03302 -0.01362 2 1PX 0.21180 0.22421 0.36380 0.00537 -0.12529 3 1PY -0.06420 -0.24122 -0.08341 0.03754 -0.16369 4 1PZ 0.10457 0.11475 0.01505 -0.06657 0.00396 5 2 H 1S -0.05879 0.09305 -0.11540 -0.03934 0.18827 6 3 C 1S 0.07561 -0.20458 -0.19484 0.02191 -0.04016 7 1PX 0.11844 0.30807 0.32971 -0.14851 -0.23664 8 1PY -0.43819 -0.04928 0.04316 0.03931 -0.09368 9 1PZ -0.00443 0.23224 0.17446 0.21624 0.31999 10 4 H 1S -0.01799 0.00406 -0.08181 0.20546 0.39711 11 5 H 1S -0.01633 -0.12569 -0.06659 -0.24857 -0.28045 12 6 C 1S -0.18884 0.14369 -0.05963 -0.05952 -0.11254 13 1PX 0.10970 -0.00983 0.21618 0.04274 -0.08080 14 1PY 0.30764 -0.31013 0.19562 0.12350 -0.05668 15 1PZ -0.16222 0.06109 -0.00304 -0.01286 0.05032 16 7 H 1S 0.04660 0.07366 0.15221 0.01623 0.06805 17 8 C 1S 0.03208 -0.26069 0.13288 0.10867 -0.05441 18 1PX -0.08256 -0.28608 0.15815 0.18231 -0.01468 19 1PY 0.47894 -0.11522 0.06519 0.06754 -0.03504 20 1PZ -0.01212 0.32451 -0.22490 -0.08816 -0.02177 21 9 H 1S 0.01682 -0.11684 0.13028 -0.02906 0.06299 22 10 H 1S 0.05583 -0.05957 0.01593 0.09967 0.00642 23 11 C 1S 0.16441 0.10475 -0.22088 -0.10115 -0.04597 24 1PX -0.05696 -0.23913 -0.16503 0.04833 0.06762 25 1PY 0.21906 0.13536 -0.14242 -0.28112 0.33654 26 1PZ 0.15875 0.22374 -0.30477 0.12986 -0.27850 27 12 H 1S 0.02341 0.13102 -0.19829 0.23634 -0.24972 28 13 H 1S 0.03428 -0.07286 0.13050 -0.22767 0.42482 29 14 C 1S -0.19317 0.08958 0.24431 0.04428 -0.12954 30 1PX 0.12425 -0.09224 -0.29590 -0.09365 0.01363 31 1PY -0.36159 0.08098 0.13279 -0.03754 -0.00029 32 1PZ -0.01417 0.10873 -0.05935 0.44702 0.05953 33 15 H 1S -0.10160 -0.10047 0.04463 -0.38158 0.03720 34 16 H 1S -0.00866 0.12274 -0.04484 0.39207 0.12667 26 27 28 29 30 V V V V V Eigenvalues -- 0.21253 0.22250 0.22603 0.22760 0.23086 1 1 C 1S -0.19028 -0.08445 0.00449 0.26765 -0.30935 2 1PX 0.06080 0.05864 -0.02622 -0.12896 0.17200 3 1PY 0.03417 0.07914 0.06896 -0.09053 -0.05357 4 1PZ 0.02848 0.02125 -0.04871 0.02635 0.00626 5 2 H 1S 0.11447 -0.00407 -0.07113 -0.09660 0.24161 6 3 C 1S -0.00966 0.02940 0.05351 -0.25357 0.21393 7 1PX -0.06815 0.12340 -0.05951 -0.01340 0.02323 8 1PY -0.02059 0.00402 0.09123 -0.08125 0.02005 9 1PZ -0.04662 -0.35380 0.08348 -0.05501 0.16614 10 4 H 1S 0.04374 -0.26310 0.03166 0.18163 -0.10122 11 5 H 1S 0.05484 0.29806 -0.09367 0.21478 -0.28475 12 6 C 1S -0.00994 0.13907 0.03552 -0.29871 0.30661 13 1PX 0.23080 0.06360 -0.02921 -0.12369 0.09248 14 1PY -0.05354 -0.05257 0.00320 -0.05409 0.17174 15 1PZ -0.01971 0.02239 -0.00891 0.04113 -0.01836 16 7 H 1S 0.20942 -0.02852 -0.05062 0.17322 -0.24705 17 8 C 1S -0.03708 -0.09783 0.08742 0.15921 -0.10209 18 1PX 0.37498 -0.00534 0.03631 -0.04930 -0.05480 19 1PY 0.08948 -0.12246 -0.02576 -0.02694 -0.06510 20 1PZ 0.35879 -0.03221 0.14785 -0.15254 -0.20231 21 9 H 1S -0.40549 0.08801 -0.19264 0.02578 0.24834 22 10 H 1S 0.47619 0.01903 -0.00945 -0.19780 -0.03218 23 11 C 1S -0.17421 -0.21435 -0.17308 -0.36366 -0.24152 24 1PX -0.04306 0.04414 -0.08071 0.12423 0.05882 25 1PY 0.03417 0.27769 0.12334 0.03556 0.07011 26 1PZ 0.05325 -0.11342 -0.02314 0.26389 0.24155 27 12 H 1S 0.16038 0.02939 0.09261 0.47279 0.35524 28 13 H 1S 0.11395 0.39059 0.21171 0.18365 0.12470 29 14 C 1S -0.08582 -0.05212 0.48836 -0.01670 -0.05256 30 1PX -0.12876 -0.09497 0.22773 -0.06483 -0.04110 31 1PY 0.03237 -0.12854 -0.24201 0.07503 -0.01724 32 1PZ -0.13224 0.36605 -0.03813 -0.09968 -0.17877 33 15 H 1S 0.21141 -0.25927 -0.44956 0.11090 0.15341 34 16 H 1S 0.01679 0.31842 -0.47337 -0.03722 -0.07759 31 32 33 34 V V V V Eigenvalues -- 0.23396 0.23805 0.24120 0.24613 1 1 C 1S -0.25355 -0.17130 -0.19049 -0.18795 2 1PX -0.03148 -0.23853 0.25048 0.19640 3 1PY -0.23665 -0.20901 0.35561 -0.19995 4 1PZ 0.09272 0.06226 -0.12233 0.11201 5 2 H 1S 0.39323 0.34636 -0.22626 0.26284 6 3 C 1S -0.25031 0.29088 -0.01813 -0.29108 7 1PX -0.12060 0.15707 -0.23365 -0.07817 8 1PY 0.07015 0.16616 -0.05212 -0.05824 9 1PZ -0.14567 -0.02181 0.02029 -0.07702 10 4 H 1S 0.16471 -0.33976 0.18795 0.20141 11 5 H 1S 0.27324 -0.17483 0.01225 0.24000 12 6 C 1S -0.09949 -0.30257 0.11060 0.20591 13 1PX 0.18359 0.15514 0.51938 -0.01732 14 1PY -0.03148 -0.02878 -0.11551 0.29299 15 1PZ 0.03869 0.02124 0.08780 -0.13514 16 7 H 1S 0.21577 0.33938 0.35108 -0.29770 17 8 C 1S -0.26352 0.29106 0.06963 0.37110 18 1PX 0.01016 -0.14737 -0.27847 -0.09587 19 1PY 0.11668 0.04275 -0.10705 -0.02996 20 1PZ -0.20273 0.03254 -0.00465 0.13757 21 9 H 1S 0.33826 -0.18239 -0.00694 -0.32172 22 10 H 1S 0.16510 -0.28373 -0.28089 -0.26648 23 11 C 1S 0.10091 -0.00703 0.05768 0.01401 24 1PX -0.07824 0.02029 0.04237 0.07119 25 1PY -0.05555 -0.02955 0.04079 -0.05572 26 1PZ 0.07305 -0.02501 0.03084 -0.07931 27 12 H 1S -0.01484 -0.00862 -0.00248 -0.05055 28 13 H 1S -0.12636 -0.00200 -0.00771 -0.01155 29 14 C 1S 0.19600 0.00022 -0.05451 -0.00283 30 1PX 0.13149 -0.02316 0.06272 0.01000 31 1PY 0.01388 -0.02310 -0.00919 0.08354 32 1PZ 0.03228 0.04597 -0.01757 0.05883 33 15 H 1S -0.17580 -0.02173 0.02237 -0.00777 34 16 H 1S -0.15173 0.04476 -0.01003 0.03906 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11094 2 1PX 0.02253 0.98325 3 1PY 0.05698 0.01754 1.04240 4 1PZ -0.01889 -0.00765 -0.00873 1.01866 5 2 H 1S 0.57405 0.17549 0.72789 -0.27431 0.86586 6 3 C 1S 0.23287 0.32777 -0.26251 0.12492 -0.01992 7 1PX -0.38024 -0.39240 0.34768 -0.18832 0.02295 8 1PY 0.24772 0.31959 -0.13833 0.15554 -0.01351 9 1PZ -0.16021 -0.21007 0.17991 0.06360 0.01698 10 4 H 1S -0.00766 0.00093 0.00058 -0.01660 -0.01532 11 5 H 1S 0.00341 -0.00482 0.01672 0.04095 0.02460 12 6 C 1S 0.32253 -0.47247 -0.18601 0.03709 -0.01861 13 1PX 0.47933 -0.50859 -0.26104 -0.01742 -0.02070 14 1PY 0.17187 -0.26919 0.14795 0.29483 -0.00482 15 1PZ -0.02832 -0.01569 0.30463 0.85551 -0.00259 16 7 H 1S -0.01914 0.01776 0.01061 -0.00497 -0.01317 17 8 C 1S -0.00259 0.00457 0.00743 -0.01071 0.04502 18 1PX -0.01018 0.01371 -0.01099 -0.00316 0.01464 19 1PY -0.00362 0.02432 0.00802 -0.02154 0.07854 20 1PZ -0.00424 -0.00002 -0.02353 -0.05197 -0.02539 21 9 H 1S -0.00028 0.00535 -0.03741 -0.09560 0.00276 22 10 H 1S 0.03712 -0.04644 -0.00619 0.03125 -0.01186 23 11 C 1S -0.02231 -0.00920 0.03173 0.03391 0.00866 24 1PX -0.01177 -0.02527 -0.00857 -0.05880 0.00240 25 1PY -0.01446 -0.00508 0.02651 0.04447 0.00430 26 1PZ -0.00952 -0.00088 0.01888 0.02394 0.00413 27 12 H 1S 0.00289 0.00214 -0.00530 -0.00369 0.00048 28 13 H 1S 0.00945 0.00201 -0.01352 -0.02000 0.00818 29 14 C 1S 0.00108 0.00202 0.00760 0.00208 0.02925 30 1PX 0.00468 0.00624 0.00848 0.00497 0.00114 31 1PY -0.00571 -0.01289 0.01166 -0.02379 0.05449 32 1PZ 0.00462 0.00519 0.00210 -0.00326 0.01009 33 15 H 1S 0.03030 0.03645 -0.02751 0.01248 -0.00874 34 16 H 1S 0.00984 0.01085 -0.00359 0.01992 -0.00164 6 7 8 9 10 6 3 C 1S 1.08699 7 1PX 0.04021 1.05303 8 1PY 0.00766 0.02884 0.99685 9 1PZ 0.01781 -0.03523 -0.00745 1.12188 10 4 H 1S 0.50820 0.71254 0.27650 -0.35999 0.87114 11 5 H 1S 0.49715 0.05258 0.08300 0.83863 0.01845 12 6 C 1S -0.00114 0.00994 0.00196 -0.00558 0.03758 13 1PX -0.00920 0.02145 -0.01657 0.01030 0.04029 14 1PY 0.00135 0.01625 0.00230 -0.02470 0.03017 15 1PZ -0.01126 0.00811 -0.01534 -0.05895 0.03928 16 7 H 1S 0.04527 -0.06657 0.04256 -0.02598 -0.01155 17 8 C 1S -0.02779 0.01896 0.00835 0.00948 0.00909 18 1PX -0.01690 0.00146 0.01611 0.01129 0.00381 19 1PY -0.00773 0.02153 -0.03776 0.00840 0.00159 20 1PZ 0.01263 -0.01505 -0.01097 -0.01368 -0.00214 21 9 H 1S 0.00268 -0.00842 -0.00066 0.00925 -0.00304 22 10 H 1S 0.01055 -0.00514 -0.00332 -0.00274 0.00381 23 11 C 1S -0.00138 0.01014 0.00406 -0.00442 0.03148 24 1PX -0.00081 0.01334 0.02473 0.00735 0.04340 25 1PY -0.00917 -0.00520 0.01706 -0.00416 0.02018 26 1PZ 0.00111 -0.00037 0.00151 -0.00394 0.01333 27 12 H 1S 0.00624 -0.00187 -0.01276 -0.00203 -0.00185 28 13 H 1S 0.02911 -0.00796 -0.05315 -0.01109 -0.00844 29 14 C 1S 0.20032 -0.06790 -0.42712 -0.09612 -0.00971 30 1PX 0.01102 0.07812 -0.04395 -0.00814 0.00734 31 1PY 0.43272 -0.09913 -0.70247 -0.16674 -0.01115 32 1PZ 0.07834 -0.01042 -0.15001 0.03510 0.00198 33 15 H 1S -0.01162 0.00949 0.01132 -0.00010 0.02181 34 16 H 1S -0.00559 0.00004 0.01040 0.01046 -0.02043 11 12 13 14 15 11 5 H 1S 0.86051 12 6 C 1S 0.00272 1.11195 13 1PX 0.01431 -0.05868 1.02820 14 1PY -0.03581 0.02628 -0.02964 0.99961 15 1PZ -0.10772 -0.00916 0.01303 0.00044 1.01966 16 7 H 1S 0.00174 0.57570 -0.64131 0.42004 -0.21620 17 8 C 1S 0.00386 0.22856 -0.05440 -0.40351 0.14093 18 1PX 0.00649 0.07834 0.06289 -0.11062 0.03115 19 1PY 0.00316 0.44604 -0.11968 -0.59309 0.27972 20 1PZ 0.00399 -0.16437 0.03486 0.27749 0.04777 21 9 H 1S 0.02251 0.00235 -0.00149 0.01751 0.03273 22 10 H 1S 0.00024 -0.00780 -0.00300 0.00213 -0.01229 23 11 C 1S 0.00235 -0.00187 -0.00165 0.00188 0.00129 24 1PX 0.02520 0.00024 0.00732 -0.00543 0.01093 25 1PY -0.00408 -0.00530 0.01299 0.00131 -0.03083 26 1PZ -0.00458 0.00854 -0.00659 -0.00178 -0.00283 27 12 H 1S 0.00086 -0.00726 0.00290 0.01288 -0.00324 28 13 H 1S 0.00082 0.03794 -0.00807 -0.05139 0.02520 29 14 C 1S -0.00119 -0.01733 -0.01294 0.01985 0.02901 30 1PX 0.00217 0.01268 -0.00031 -0.01458 0.00483 31 1PY -0.00173 -0.01320 -0.01948 0.02091 0.06512 32 1PZ -0.00580 -0.00113 -0.00440 0.00288 0.01500 33 15 H 1S -0.02282 0.00412 0.00307 -0.00377 -0.00868 34 16 H 1S 0.05068 0.00428 0.00140 -0.00749 -0.01049 16 17 18 19 20 16 7 H 1S 0.86587 17 8 C 1S -0.01773 1.08621 18 1PX -0.00036 -0.03327 1.07289 19 1PY -0.02937 -0.02329 0.02169 0.99543 20 1PZ 0.01742 0.03172 0.04759 0.00854 1.10308 21 9 H 1S 0.03377 0.50365 0.13581 -0.02019 0.82974 22 10 H 1S -0.01640 0.51471 -0.78283 -0.25095 -0.17841 23 11 C 1S 0.02375 0.19912 0.29887 -0.26037 -0.19565 24 1PX -0.03111 -0.27147 -0.26329 0.32690 0.23505 25 1PY 0.02948 0.27332 0.33221 -0.22374 -0.22360 26 1PZ 0.02105 0.20070 0.25181 -0.23607 -0.09551 27 12 H 1S 0.00694 -0.00015 -0.00316 0.00993 0.01016 28 13 H 1S -0.00992 -0.01138 -0.01115 0.00497 0.00607 29 14 C 1S 0.00727 -0.00366 -0.01113 -0.00316 -0.01129 30 1PX -0.00436 0.00798 0.02433 -0.01420 -0.00579 31 1PY 0.00410 -0.00128 0.01348 0.00366 -0.00209 32 1PZ 0.00038 -0.00724 0.00388 0.00756 0.00181 33 15 H 1S 0.00531 0.00489 0.00940 -0.00848 -0.00717 34 16 H 1S 0.00469 0.03019 0.03690 -0.03355 -0.01648 21 22 23 24 25 21 9 H 1S 0.85756 22 10 H 1S 0.01623 0.87234 23 11 C 1S 0.00444 -0.01065 1.10762 24 1PX 0.00447 0.00048 -0.00678 0.97440 25 1PY 0.00305 -0.01103 -0.04123 0.00997 1.05206 26 1PZ -0.00803 -0.00696 -0.02756 0.01486 -0.04591 27 12 H 1S 0.06360 -0.00669 0.50207 -0.14624 0.02803 28 13 H 1S -0.00888 -0.00211 0.50522 -0.10380 -0.78921 29 14 C 1S -0.01312 0.03712 0.20448 0.40736 0.14650 30 1PX 0.01110 -0.05938 -0.42712 -0.65337 -0.23591 31 1PY -0.00525 -0.01148 -0.10253 -0.21001 0.02489 32 1PZ 0.00355 -0.00680 -0.06304 -0.12509 -0.02861 33 15 H 1S 0.00829 -0.00210 -0.00617 -0.01420 -0.00257 34 16 H 1S 0.00603 -0.01080 -0.01129 -0.00590 -0.01145 26 27 28 29 30 26 1PZ 1.10478 27 12 H 1S -0.83632 0.86763 28 13 H 1S 0.29127 0.00543 0.87804 29 14 C 1S 0.08585 -0.00627 -0.01443 1.10741 30 1PX -0.14188 0.01307 0.01876 0.03233 1.01640 31 1PY -0.03485 0.00161 -0.00429 -0.03289 -0.02612 32 1PZ 0.04818 0.00898 -0.00294 -0.00140 -0.01894 33 15 H 1S -0.01113 0.05636 -0.02128 0.50675 0.30554 34 16 H 1S -0.00412 -0.02096 0.01976 0.50169 0.45306 31 32 33 34 31 1PY 0.99457 32 1PZ -0.02604 1.12194 33 15 H 1S -0.42819 0.66499 0.87659 34 16 H 1S -0.17254 -0.69886 0.00482 0.87426 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11094 2 1PX 0.00000 0.98325 3 1PY 0.00000 0.00000 1.04240 4 1PZ 0.00000 0.00000 0.00000 1.01866 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.86586 6 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 C 1S 1.08699 7 1PX 0.00000 1.05303 8 1PY 0.00000 0.00000 0.99685 9 1PZ 0.00000 0.00000 0.00000 1.12188 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.87114 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 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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 0.86587 17 8 C 1S 0.00000 1.08621 18 1PX 0.00000 0.00000 1.07289 19 1PY 0.00000 0.00000 0.00000 0.99543 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.10308 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.85756 22 10 H 1S 0.00000 0.87234 23 11 C 1S 0.00000 0.00000 1.10762 24 1PX 0.00000 0.00000 0.00000 0.97440 25 1PY 0.00000 0.00000 0.00000 0.00000 1.05206 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 1.10478 27 12 H 1S 0.00000 0.86763 28 13 H 1S 0.00000 0.00000 0.87804 29 14 C 1S 0.00000 0.00000 0.00000 1.10741 30 1PX 0.00000 0.00000 0.00000 0.00000 1.01640 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 0.99457 32 1PZ 0.00000 1.12194 33 15 H 1S 0.00000 0.00000 0.87659 34 16 H 1S 0.00000 0.00000 0.00000 0.87426 Gross orbital populations: 1 1 1 C 1S 1.11094 2 1PX 0.98325 3 1PY 1.04240 4 1PZ 1.01866 5 2 H 1S 0.86586 6 3 C 1S 1.08699 7 1PX 1.05303 8 1PY 0.99685 9 1PZ 1.12188 10 4 H 1S 0.87114 11 5 H 1S 0.86051 12 6 C 1S 1.11195 13 1PX 1.02820 14 1PY 0.99961 15 1PZ 1.01966 16 7 H 1S 0.86587 17 8 C 1S 1.08621 18 1PX 1.07289 19 1PY 0.99543 20 1PZ 1.10308 21 9 H 1S 0.85756 22 10 H 1S 0.87234 23 11 C 1S 1.10762 24 1PX 0.97440 25 1PY 1.05206 26 1PZ 1.10478 27 12 H 1S 0.86763 28 13 H 1S 0.87804 29 14 C 1S 1.10741 30 1PX 1.01640 31 1PY 0.99457 32 1PZ 1.12194 33 15 H 1S 0.87659 34 16 H 1S 0.87426 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.155251 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.865862 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.258740 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.871137 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.860514 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.159419 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 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 0.865865 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.257613 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.857560 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.872339 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.238862 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867632 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 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.878044 0.000000 0.000000 0.000000 14 C 0.000000 4.240315 0.000000 0.000000 15 H 0.000000 0.000000 0.876594 0.000000 16 H 0.000000 0.000000 0.000000 0.874255 Mulliken charges: 1 1 C -0.155251 2 H 0.134138 3 C -0.258740 4 H 0.128863 5 H 0.139486 6 C -0.159419 7 H 0.134135 8 C -0.257613 9 H 0.142440 10 H 0.127661 11 C -0.238862 12 H 0.132368 13 H 0.121956 14 C -0.240315 15 H 0.123406 16 H 0.125745 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.021113 3 C 0.009609 6 C -0.025284 8 C 0.012489 11 C 0.015463 14 C 0.008836 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2688 Y= -0.4204 Z= 0.2049 Tot= 0.5394 N-N= 1.457169819347D+02 E-N=-2.498746140356D+02 KE=-2.102957814052D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.059611 -1.086603 2 O -0.935449 -0.965720 3 O -0.925938 -0.947906 4 O -0.785318 -0.801264 5 O -0.746357 -0.765862 6 O -0.626304 -0.660397 7 O -0.611578 -0.611467 8 O -0.575343 -0.588331 9 O -0.507161 -0.475816 10 O -0.494341 -0.512033 11 O -0.491627 -0.492835 12 O -0.469116 -0.474110 13 O -0.463709 -0.485284 14 O -0.418220 -0.430190 15 O -0.409306 -0.419297 16 O -0.394342 -0.427794 17 O -0.346445 -0.369882 18 V 0.054747 -0.252396 19 V 0.148799 -0.188485 20 V 0.155366 -0.187544 21 V 0.171379 -0.174064 22 V 0.171698 -0.195322 23 V 0.185311 -0.192929 24 V 0.196257 -0.240042 25 V 0.207789 -0.233208 26 V 0.212534 -0.232994 27 V 0.222496 -0.220581 28 V 0.226031 -0.246693 29 V 0.227596 -0.239612 30 V 0.230863 -0.229976 31 V 0.233956 -0.231392 32 V 0.238046 -0.228205 33 V 0.241200 -0.167005 34 V 0.246129 -0.212749 Total kinetic energy from orbitals=-2.102957814052D+01 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 -0.002690454 -0.001403034 0.000039109 2 1 -0.000832760 -0.000538305 0.000369047 3 6 0.003533573 -0.010562251 0.001605546 4 1 -0.005639667 -0.000583368 0.001858440 5 1 -0.000574550 -0.001083076 -0.005927557 6 6 0.001817302 -0.000484121 0.002141918 7 1 0.000014747 -0.000351190 -0.000031589 8 6 0.002903434 -0.006854063 -0.003643799 9 1 -0.000501236 -0.000024868 -0.005948307 10 1 0.002571888 -0.001216271 0.000249274 11 6 0.000700233 -0.013771038 -0.003478908 12 1 0.006044141 -0.001961733 0.024837524 13 1 0.014348095 0.023131128 -0.007982634 14 6 -0.004382879 -0.009052974 -0.005947270 15 1 -0.005612270 0.014723681 -0.018366486 16 1 -0.011699598 0.010031482 0.020225692 ------------------------------------------------------------------- Cartesian Forces: Max 0.024837524 RMS 0.008370100 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028326969 RMS 0.006606882 Search for a local minimum. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00302 0.00729 0.01290 0.01378 0.01865 Eigenvalues --- 0.02808 0.03046 0.03663 0.04561 0.04771 Eigenvalues --- 0.05158 0.05680 0.06024 0.07573 0.08143 Eigenvalues --- 0.08413 0.08793 0.09683 0.09860 0.11686 Eigenvalues --- 0.12416 0.15995 0.15999 0.19120 0.20128 Eigenvalues --- 0.21913 0.25495 0.25986 0.27040 0.27846 Eigenvalues --- 0.28144 0.28223 0.28660 0.30487 0.31215 Eigenvalues --- 0.31625 0.31852 0.31855 0.32807 0.35212 Eigenvalues --- 0.35540 0.54661 RFO step: Lambda=-1.36657616D-02 EMin= 3.02488541D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03442775 RMS(Int)= 0.00030937 Iteration 2 RMS(Cart)= 0.00040280 RMS(Int)= 0.00007085 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00007085 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05332 -0.00099 0.00000 -0.00269 -0.00269 2.05063 R2 2.83171 -0.00099 0.00000 -0.00182 -0.00183 2.82988 R3 2.53206 -0.00369 0.00000 -0.00516 -0.00523 2.52683 R4 2.11116 -0.00593 0.00000 -0.01784 -0.01784 2.09332 R5 2.12304 -0.00603 0.00000 -0.01850 -0.01850 2.10454 R6 2.94309 -0.01307 0.00000 -0.04749 -0.04742 2.89566 R7 2.04807 -0.00027 0.00000 -0.00074 -0.00074 2.04734 R8 2.84165 -0.00306 0.00000 -0.00827 -0.00834 2.83331 R9 2.11535 -0.00595 0.00000 -0.01804 -0.01804 2.09731 R10 2.09391 -0.00263 0.00000 -0.00769 -0.00769 2.08621 R11 2.92953 -0.01247 0.00000 -0.04332 -0.04333 2.88621 R12 2.18524 -0.02558 0.00000 -0.08668 -0.08668 2.09856 R13 2.19177 -0.02833 0.00000 -0.09697 -0.09697 2.09480 R14 2.96219 -0.02499 0.00000 -0.09318 -0.09311 2.86908 R15 2.17417 -0.02416 0.00000 -0.08048 -0.08048 2.09369 R16 2.18354 -0.02542 0.00000 -0.08591 -0.08591 2.09763 A1 2.03102 0.00100 0.00000 0.00247 0.00257 2.03358 A2 2.15224 0.00025 0.00000 -0.00186 -0.00177 2.15047 A3 2.09972 -0.00123 0.00000 -0.00045 -0.00066 2.09906 A4 1.93121 0.00085 0.00000 0.00585 0.00586 1.93707 A5 1.87713 0.00151 0.00000 0.00430 0.00425 1.88139 A6 2.00115 -0.00276 0.00000 -0.00913 -0.00916 1.99199 A7 1.84301 -0.00018 0.00000 0.00268 0.00265 1.84567 A8 1.90713 0.00104 0.00000 0.00039 0.00039 1.90752 A9 1.89703 -0.00028 0.00000 -0.00326 -0.00323 1.89379 A10 2.15366 0.00137 0.00000 0.00353 0.00362 2.15727 A11 2.08163 -0.00245 0.00000 -0.00541 -0.00571 2.07592 A12 2.04782 0.00106 0.00000 0.00169 0.00178 2.04960 A13 1.91767 0.00040 0.00000 -0.00388 -0.00386 1.91381 A14 1.94231 0.00057 0.00000 0.01054 0.01060 1.95290 A15 1.88963 -0.00016 0.00000 0.00504 0.00490 1.89453 A16 1.85767 0.00015 0.00000 0.00056 0.00052 1.85819 A17 1.92300 -0.00130 0.00000 -0.00944 -0.00942 1.91358 A18 1.93379 0.00032 0.00000 -0.00321 -0.00323 1.93056 A19 1.89343 -0.00005 0.00000 0.00410 0.00420 1.89763 A20 1.92126 -0.00029 0.00000 0.00192 0.00195 1.92321 A21 1.94850 0.00304 0.00000 0.01934 0.01944 1.96795 A22 1.84721 0.00092 0.00000 0.00414 0.00398 1.85119 A23 1.92175 -0.00177 0.00000 -0.01849 -0.01862 1.90313 A24 1.92870 -0.00195 0.00000 -0.01175 -0.01186 1.91684 A25 1.97956 0.00491 0.00000 0.02270 0.02280 2.00236 A26 1.90044 -0.00106 0.00000 -0.00137 -0.00129 1.89915 A27 1.90349 -0.00086 0.00000 0.00102 0.00100 1.90450 A28 1.92575 -0.00265 0.00000 -0.01475 -0.01482 1.91093 A29 1.89717 -0.00145 0.00000 -0.00842 -0.00859 1.88858 A30 1.85307 0.00089 0.00000 -0.00050 -0.00059 1.85248 D1 -0.34660 -0.00065 0.00000 -0.01189 -0.01189 -0.35849 D2 1.65825 0.00042 0.00000 -0.00323 -0.00319 1.65506 D3 -2.51308 -0.00061 0.00000 -0.01015 -0.01012 -2.52320 D4 2.81615 -0.00165 0.00000 -0.02052 -0.02053 2.79562 D5 -1.46218 -0.00057 0.00000 -0.01186 -0.01183 -1.47401 D6 0.64967 -0.00161 0.00000 -0.01878 -0.01876 0.63091 D7 -0.00871 0.00032 0.00000 0.00458 0.00461 -0.00410 D8 3.11914 -0.00093 0.00000 -0.01252 -0.01249 3.10665 D9 3.11019 0.00140 0.00000 0.01390 0.01391 3.12410 D10 -0.04514 0.00014 0.00000 -0.00321 -0.00320 -0.04834 D11 -0.34856 -0.00068 0.00000 0.00719 0.00721 -0.34135 D12 -2.49993 0.00013 0.00000 0.01152 0.01150 -2.48843 D13 1.76831 0.00012 0.00000 0.01231 0.01236 1.78067 D14 -2.52777 -0.00058 0.00000 0.00592 0.00593 -2.52184 D15 1.60405 0.00023 0.00000 0.01025 0.01022 1.61427 D16 -0.41090 0.00022 0.00000 0.01104 0.01108 -0.39982 D17 1.75231 -0.00077 0.00000 0.00430 0.00433 1.75664 D18 -0.39905 0.00004 0.00000 0.00863 0.00861 -0.39044 D19 -2.41400 0.00004 0.00000 0.00942 0.00947 -2.40453 D20 1.30803 0.00094 0.00000 0.01964 0.01962 1.32765 D21 -2.92214 0.00173 0.00000 0.02435 0.02432 -2.89783 D22 -0.79286 0.00238 0.00000 0.03036 0.03039 -0.76247 D23 -1.84648 -0.00023 0.00000 0.00359 0.00358 -1.84289 D24 0.20653 0.00056 0.00000 0.00829 0.00828 0.21482 D25 2.33582 0.00121 0.00000 0.01431 0.01435 2.35017 D26 -1.10968 0.00016 0.00000 -0.01384 -0.01390 -1.12358 D27 -3.12341 -0.00076 0.00000 -0.02213 -0.02213 3.13765 D28 1.01104 -0.00016 0.00000 -0.02190 -0.02195 0.98910 D29 3.07594 0.00054 0.00000 -0.00659 -0.00660 3.06934 D30 1.06222 -0.00038 0.00000 -0.01488 -0.01483 1.04739 D31 -1.08652 0.00022 0.00000 -0.01465 -0.01465 -1.10117 D32 1.02482 0.00096 0.00000 0.00054 0.00048 1.02529 D33 -0.98891 0.00004 0.00000 -0.00776 -0.00775 -0.99666 D34 -3.13765 0.00064 0.00000 -0.00752 -0.00757 3.13797 D35 -0.45082 0.00035 0.00000 0.00691 0.00694 -0.44388 D36 1.68659 0.00049 0.00000 0.01030 0.01027 1.69685 D37 -2.57124 -0.00076 0.00000 -0.00340 -0.00333 -2.57457 D38 1.65342 0.00109 0.00000 0.01233 0.01223 1.66566 D39 -2.49236 0.00123 0.00000 0.01572 0.01557 -2.47679 D40 -0.46699 -0.00002 0.00000 0.00202 0.00197 -0.46502 D41 -2.59532 -0.00001 0.00000 -0.00073 -0.00066 -2.59598 D42 -0.45791 0.00013 0.00000 0.00266 0.00267 -0.45524 D43 1.56745 -0.00112 0.00000 -0.01105 -0.01093 1.55652 Item Value Threshold Converged? Maximum Force 0.028327 0.000450 NO RMS Force 0.006607 0.000300 NO Maximum Displacement 0.119979 0.001800 NO RMS Displacement 0.034442 0.001200 NO Predicted change in Energy=-7.200659D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.647346 1.294223 -0.202128 2 1 0 1.222671 2.135239 -0.575267 3 6 0 1.427531 0.099521 0.252330 4 1 0 2.443947 0.098469 -0.188095 5 1 0 1.574982 0.187746 1.352671 6 6 0 -0.687529 1.296859 -0.124382 7 1 0 -1.303846 2.136485 -0.422616 8 6 0 -1.388275 0.064771 0.364374 9 1 0 -1.284572 -0.011145 1.466754 10 1 0 -2.471447 0.096195 0.153384 11 6 0 -0.746829 -1.153520 -0.296689 12 1 0 -0.924638 -1.100006 -1.391563 13 1 0 -1.242977 -2.082346 0.049636 14 6 0 0.747178 -1.241726 -0.041229 15 1 0 0.937440 -1.931558 0.804614 16 1 0 1.224319 -1.704561 -0.930192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085145 0.000000 3 C 1.497509 2.207042 0.000000 4 H 2.158193 2.406211 1.107735 0.000000 5 H 2.121839 2.762933 1.113676 1.771167 0.000000 6 C 1.337140 2.134255 2.459473 3.353556 2.920748 7 H 2.136626 2.531125 3.473499 4.272524 3.903444 8 C 2.444633 3.462197 2.818249 3.871987 3.126139 9 H 2.867309 3.881118 2.973647 4.080734 2.868731 10 H 3.359841 4.281955 3.900235 4.927241 4.221404 11 C 2.818530 3.843497 2.568925 3.429332 3.148045 12 H 3.101326 3.967882 3.110298 3.772538 3.929023 13 H 3.877876 4.925236 3.454453 4.290207 3.846051 14 C 2.543008 3.451838 1.532319 2.167191 2.161390 15 H 3.391658 4.303982 2.161131 2.715887 2.279972 16 H 3.139376 3.856169 2.166648 2.299807 2.985842 6 7 8 9 10 6 C 0.000000 7 H 1.083403 0.000000 8 C 1.499322 2.217765 0.000000 9 H 2.144539 2.860490 1.109846 0.000000 10 H 2.168204 2.420300 1.103977 1.773453 0.000000 11 C 2.457144 3.339200 1.527314 2.168852 2.176846 12 H 2.721567 3.399638 2.157540 3.079796 2.492062 13 H 3.428969 4.245617 2.174921 2.509946 2.503187 14 C 2.917140 3.970449 2.536061 2.813600 3.491052 15 H 3.731786 4.804001 3.096464 3.010606 4.019501 16 H 3.648700 4.626326 3.410584 3.861028 4.251534 11 12 13 14 15 11 C 0.000000 12 H 1.110508 0.000000 13 H 1.108523 1.772959 0.000000 14 C 1.518254 2.153707 2.162317 0.000000 15 H 2.157538 2.996999 2.312346 1.107934 0.000000 16 H 2.142521 2.279554 2.681480 1.110016 1.772957 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 0.120872 1.441663 -0.195455 2 1 0 0.344561 2.437467 -0.564072 3 6 0 1.288011 0.615728 0.249687 4 1 0 2.231580 0.991437 -0.192577 5 1 0 1.397145 0.746024 1.350318 6 6 0 -1.120855 0.952145 -0.115275 7 1 0 -2.004254 1.507447 -0.406838 8 6 0 -1.316679 -0.454061 0.366601 9 1 0 -1.187771 -0.492489 1.468265 10 1 0 -2.336178 -0.822548 0.157786 11 6 0 -0.274438 -1.346908 -0.303656 12 1 0 -0.463964 -1.356637 -1.397829 13 1 0 -0.392291 -2.395048 0.037423 14 6 0 1.148119 -0.880174 -0.051493 15 1 0 1.582499 -1.456093 0.789429 16 1 0 1.758495 -1.129915 -0.944356 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7054604 4.6201962 2.6261234 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 146.9916563521 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 1\NEW with MOs\Product\product_min_pm6_symbroken.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999959 -0.002047 0.000612 -0.008831 Ang= -1.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120460161608E-02 A.U. after 11 cycles NFock= 10 Conv=0.78D-08 -V/T= 0.9999 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 0.000599327 0.002068476 -0.001092079 2 1 -0.000047120 0.000225035 0.000416571 3 6 0.006256675 0.003160792 0.002737372 4 1 -0.000247442 0.000905203 -0.000031119 5 1 0.000783082 0.000898366 -0.000199139 6 6 -0.000934573 0.002730985 -0.000175872 7 1 -0.000042907 0.000237109 0.000333426 8 6 -0.003951493 0.003507544 0.002663826 9 1 -0.001003581 0.000728918 0.000673386 10 1 -0.000511092 0.000469016 -0.000074077 11 6 -0.010181132 -0.007147721 -0.004987796 12 1 -0.001145345 -0.000440353 0.000004071 13 1 -0.000380698 0.000787525 -0.000538384 14 6 0.008710099 -0.007346883 -0.000617757 15 1 0.000963243 -0.000325456 -0.000175073 16 1 0.001132958 -0.000458556 0.001062644 ------------------------------------------------------------------- Cartesian Forces: Max 0.010181132 RMS 0.002983104 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014844940 RMS 0.002222441 Search for a local minimum. Step number 2 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.93D-03 DEPred=-7.20D-03 R= 8.23D-01 TightC=F SS= 1.41D+00 RLast= 2.32D-01 DXNew= 5.0454D-01 6.9631D-01 Trust test= 8.23D-01 RLast= 2.32D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00298 0.00706 0.01286 0.01375 0.01864 Eigenvalues --- 0.02789 0.02988 0.03613 0.04500 0.04745 Eigenvalues --- 0.05132 0.05699 0.06026 0.07682 0.08337 Eigenvalues --- 0.08643 0.08823 0.09615 0.09907 0.11735 Eigenvalues --- 0.12486 0.15991 0.15997 0.19263 0.20230 Eigenvalues --- 0.21842 0.23710 0.25972 0.26738 0.27968 Eigenvalues --- 0.28185 0.28548 0.30436 0.30931 0.31189 Eigenvalues --- 0.31603 0.31824 0.32797 0.35210 0.35539 Eigenvalues --- 0.38843 0.55201 RFO step: Lambda=-1.30603457D-03 EMin= 2.97611861D-03 Quartic linear search produced a step of -0.13235. Iteration 1 RMS(Cart)= 0.02798860 RMS(Int)= 0.00030468 Iteration 2 RMS(Cart)= 0.00036158 RMS(Int)= 0.00008597 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00008597 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05063 0.00001 0.00036 -0.00059 -0.00023 2.05040 R2 2.82988 0.00382 0.00024 0.00832 0.00856 2.83844 R3 2.52683 0.00349 0.00069 0.00354 0.00422 2.53105 R4 2.09332 -0.00022 0.00236 -0.00460 -0.00224 2.09107 R5 2.10454 -0.00002 0.00245 -0.00423 -0.00178 2.10276 R6 2.89566 0.00880 0.00628 0.01657 0.02289 2.91855 R7 2.04734 0.00012 0.00010 0.00012 0.00022 2.04755 R8 2.83331 0.00330 0.00110 0.00743 0.00852 2.84183 R9 2.09731 0.00053 0.00239 -0.00263 -0.00025 2.09706 R10 2.08621 0.00053 0.00102 -0.00034 0.00068 2.08689 R11 2.88621 0.00844 0.00573 0.01816 0.02385 2.91006 R12 2.09856 0.00016 0.01147 -0.01920 -0.00773 2.09083 R13 2.09480 -0.00066 0.01283 -0.02408 -0.01124 2.08356 R14 2.86908 0.01484 0.01232 0.02886 0.04122 2.91030 R15 2.09369 0.00023 0.01065 -0.01755 -0.00690 2.08679 R16 2.09763 -0.00017 0.01137 -0.02004 -0.00867 2.08896 A1 2.03358 -0.00082 -0.00034 -0.00532 -0.00559 2.02800 A2 2.15047 -0.00099 0.00023 -0.00728 -0.00698 2.14349 A3 2.09906 0.00180 0.00009 0.01261 0.01256 2.11162 A4 1.93707 -0.00025 -0.00078 -0.00620 -0.00696 1.93011 A5 1.88139 -0.00088 -0.00056 -0.00226 -0.00277 1.87862 A6 1.99199 0.00002 0.00121 0.00110 0.00215 1.99414 A7 1.84567 -0.00032 -0.00035 -0.00301 -0.00342 1.84225 A8 1.90752 0.00052 -0.00005 0.00431 0.00435 1.91188 A9 1.89379 0.00088 0.00043 0.00592 0.00634 1.90014 A10 2.15727 -0.00064 -0.00048 -0.00576 -0.00616 2.15111 A11 2.07592 0.00128 0.00076 0.01168 0.01228 2.08820 A12 2.04960 -0.00063 -0.00024 -0.00607 -0.00621 2.04339 A13 1.91381 -0.00087 0.00051 -0.00538 -0.00481 1.90900 A14 1.95290 0.00010 -0.00140 -0.00345 -0.00484 1.94806 A15 1.89453 0.00028 -0.00065 0.01411 0.01320 1.90773 A16 1.85819 -0.00036 -0.00007 -0.00678 -0.00691 1.85129 A17 1.91358 0.00092 0.00125 0.00236 0.00357 1.91715 A18 1.93056 -0.00007 0.00043 -0.00131 -0.00069 1.92987 A19 1.89763 -0.00015 -0.00056 -0.00173 -0.00225 1.89539 A20 1.92321 0.00020 -0.00026 -0.00303 -0.00318 1.92003 A21 1.96795 -0.00119 -0.00257 0.00706 0.00413 1.97207 A22 1.85119 -0.00057 -0.00053 -0.00592 -0.00650 1.84469 A23 1.90313 0.00043 0.00246 0.00085 0.00347 1.90660 A24 1.91684 0.00130 0.00157 0.00197 0.00363 1.92047 A25 2.00236 -0.00161 -0.00302 0.00791 0.00469 2.00705 A26 1.89915 -0.00010 0.00017 -0.00544 -0.00526 1.89389 A27 1.90450 0.00033 -0.00013 -0.00092 -0.00104 1.90346 A28 1.91093 0.00139 0.00196 -0.00039 0.00163 1.91256 A29 1.88858 0.00083 0.00114 0.00771 0.00892 1.89750 A30 1.85248 -0.00080 0.00008 -0.01025 -0.01020 1.84228 D1 -0.35849 0.00027 0.00157 -0.02658 -0.02502 -0.38351 D2 1.65506 -0.00075 0.00042 -0.03483 -0.03437 1.62069 D3 -2.52320 -0.00025 0.00134 -0.02823 -0.02691 -2.55012 D4 2.79562 0.00071 0.00272 -0.02709 -0.02448 2.77115 D5 -1.47401 -0.00032 0.00157 -0.03534 -0.03382 -1.50783 D6 0.63091 0.00019 0.00248 -0.02874 -0.02637 0.60455 D7 -0.00410 -0.00005 -0.00061 0.00260 0.00203 -0.00206 D8 3.10665 0.00016 0.00165 -0.00320 -0.00158 3.10507 D9 3.12410 -0.00051 -0.00184 0.00318 0.00147 3.12557 D10 -0.04834 -0.00030 0.00042 -0.00262 -0.00214 -0.05048 D11 -0.34135 0.00076 -0.00095 0.02090 0.01989 -0.32146 D12 -2.48843 0.00015 -0.00152 0.02002 0.01852 -2.46990 D13 1.78067 0.00098 -0.00164 0.03568 0.03400 1.81468 D14 -2.52184 0.00066 -0.00079 0.02487 0.02405 -2.49778 D15 1.61427 0.00005 -0.00135 0.02400 0.02269 1.63696 D16 -0.39982 0.00087 -0.00147 0.03965 0.03817 -0.36165 D17 1.75664 0.00029 -0.00057 0.02295 0.02232 1.77896 D18 -0.39044 -0.00032 -0.00114 0.02208 0.02095 -0.36949 D19 -2.40453 0.00050 -0.00125 0.03773 0.03643 -2.36810 D20 1.32765 0.00043 -0.00260 0.04384 0.04130 1.36895 D21 -2.89783 -0.00052 -0.00322 0.02983 0.02677 -2.87106 D22 -0.76247 -0.00035 -0.00402 0.03564 0.03182 -0.73065 D23 -1.84289 0.00062 -0.00047 0.03838 0.03788 -1.80501 D24 0.21482 -0.00032 -0.00110 0.02436 0.02335 0.23817 D25 2.35017 -0.00015 -0.00190 0.03017 0.02840 2.37857 D26 -1.12358 -0.00079 0.00184 -0.05217 -0.05027 -1.17385 D27 3.13765 -0.00013 0.00293 -0.04238 -0.03946 3.09819 D28 0.98910 -0.00112 0.00290 -0.04772 -0.04476 0.94434 D29 3.06934 -0.00045 0.00087 -0.05554 -0.05460 3.01474 D30 1.04739 0.00021 0.00196 -0.04574 -0.04380 1.00359 D31 -1.10117 -0.00077 0.00194 -0.05109 -0.04909 -1.15026 D32 1.02529 -0.00052 -0.00006 -0.04789 -0.04790 0.97739 D33 -0.99666 0.00013 0.00103 -0.03810 -0.03710 -1.03376 D34 3.13797 -0.00085 0.00100 -0.04345 -0.04240 3.09557 D35 -0.44388 0.00061 -0.00092 0.01750 0.01665 -0.42724 D36 1.69685 0.00040 -0.00136 0.01571 0.01436 1.71121 D37 -2.57457 0.00065 0.00044 0.00756 0.00799 -2.56657 D38 1.66566 -0.00006 -0.00162 0.02051 0.01894 1.68460 D39 -2.47679 -0.00026 -0.00206 0.01872 0.01665 -2.46014 D40 -0.46502 -0.00002 -0.00026 0.01056 0.01029 -0.45474 D41 -2.59598 0.00023 0.00009 0.01498 0.01514 -2.58085 D42 -0.45524 0.00003 -0.00035 0.01319 0.01285 -0.44240 D43 1.55652 0.00027 0.00145 0.00503 0.00648 1.56300 Item Value Threshold Converged? Maximum Force 0.014845 0.000450 NO RMS Force 0.002222 0.000300 NO Maximum Displacement 0.115831 0.001800 NO RMS Displacement 0.027943 0.001200 NO Predicted change in Energy=-7.963939D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.651184 1.300704 -0.186330 2 1 0 1.222328 2.151520 -0.542953 3 6 0 1.446654 0.101254 0.243394 4 1 0 2.450083 0.112395 -0.222928 5 1 0 1.625395 0.189803 1.338101 6 6 0 -0.686044 1.304482 -0.110670 7 1 0 -1.294861 2.153906 -0.396731 8 6 0 -1.408500 0.068631 0.350025 9 1 0 -1.345867 -0.003887 1.455597 10 1 0 -2.484883 0.112251 0.107009 11 6 0 -0.758386 -1.170530 -0.292811 12 1 0 -0.947241 -1.142752 -1.382638 13 1 0 -1.250960 -2.087036 0.071956 14 6 0 0.759047 -1.251766 -0.042618 15 1 0 0.958674 -1.932347 0.803786 16 1 0 1.238679 -1.721982 -0.920585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085022 0.000000 3 C 1.502037 2.207318 0.000000 4 H 2.156259 2.401630 1.106548 0.000000 5 H 2.122987 2.747573 1.112732 1.767177 0.000000 6 C 1.339372 2.132188 2.474171 3.356928 2.946896 7 H 2.135255 2.521434 3.484114 4.268791 3.923677 8 C 2.459263 3.472332 2.857331 3.901134 3.193038 9 H 2.895874 3.903281 3.046090 4.152132 2.979886 10 H 3.366509 4.280710 3.933917 4.945982 4.291385 11 C 2.846967 3.875798 2.601375 3.456161 3.192615 12 H 3.155407 4.032905 3.149962 3.802910 3.974491 13 H 3.893795 4.945768 3.477804 4.315341 3.880791 14 C 2.558787 3.470925 1.544432 2.180149 2.176021 15 H 3.395216 4.308269 2.165109 2.731192 2.287691 16 H 3.165582 3.891900 2.173083 2.306331 2.984314 6 7 8 9 10 6 C 0.000000 7 H 1.083517 0.000000 8 C 1.503832 2.217866 0.000000 9 H 2.144851 2.844255 1.109716 0.000000 10 H 2.169013 2.416249 1.104336 1.769048 0.000000 11 C 2.482760 3.369048 1.539938 2.182457 2.187733 12 H 2.770394 3.458440 2.163869 3.084071 2.481617 13 H 3.443091 4.266988 2.179230 2.502594 2.522034 14 C 2.937231 3.992811 2.568244 2.869236 3.522217 15 H 3.744114 4.818415 3.132623 3.074854 4.064968 16 H 3.676956 4.660017 3.439230 3.908704 4.276128 11 12 13 14 15 11 C 0.000000 12 H 1.106418 0.000000 13 H 1.102573 1.760614 0.000000 14 C 1.540064 2.172315 2.179663 0.000000 15 H 2.175129 3.006064 2.332806 1.104283 0.000000 16 H 2.164825 2.308082 2.704941 1.105430 1.759577 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 0.277100 1.426770 -0.190169 2 1 0 0.600679 2.398428 -0.548569 3 6 0 1.363796 0.482475 0.238219 4 1 0 2.327120 0.759504 -0.230515 5 1 0 1.514950 0.616566 1.332451 6 6 0 -1.012828 1.074941 -0.111303 7 1 0 -1.826208 1.731596 -0.396308 8 6 0 -1.379667 -0.308010 0.351716 9 1 0 -1.297591 -0.360048 1.457169 10 1 0 -2.429430 -0.552426 0.111263 11 6 0 -0.424881 -1.330414 -0.292085 12 1 0 -0.616705 -1.355048 -1.381468 13 1 0 -0.655234 -2.344497 0.074302 14 6 0 1.060073 -1.004982 -0.045495 15 1 0 1.435324 -1.607054 0.800753 16 1 0 1.645545 -1.331707 -0.924385 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6383003 4.5629731 2.5740087 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 146.4167789393 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 1\NEW with MOs\Product\product_min_pm6_symbroken.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998535 0.002417 0.000677 0.054057 Ang= 6.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.190600846133E-02 A.U. after 12 cycles NFock= 11 Conv=0.34D-08 -V/T= 0.9999 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 -0.002059227 -0.001606063 0.000158009 2 1 0.000165887 0.000285632 0.000451031 3 6 -0.000978014 0.000633305 0.000135708 4 1 -0.000380518 -0.000074075 -0.000498828 5 1 0.000039160 -0.000012392 -0.000320903 6 6 0.001459084 -0.002108701 -0.000364594 7 1 -0.000118819 0.000227484 0.000497088 8 6 0.002252199 0.000787644 -0.000225736 9 1 -0.000104447 0.000041836 0.000000197 10 1 0.000205004 -0.000110787 -0.000658541 11 6 0.000509405 0.001525029 0.000297082 12 1 0.000121898 0.000365766 -0.000920214 13 1 -0.000129404 -0.000783325 0.001044489 14 6 -0.000815745 0.001397413 0.000167912 15 1 -0.000264830 -0.000553224 0.001026472 16 1 0.000098367 -0.000015544 -0.000789172 ------------------------------------------------------------------- Cartesian Forces: Max 0.002252199 RMS 0.000821610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002561985 RMS 0.000542122 Search for a local minimum. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -7.01D-04 DEPred=-7.96D-04 R= 8.81D-01 TightC=F SS= 1.41D+00 RLast= 2.07D-01 DXNew= 8.4853D-01 6.2203D-01 Trust test= 8.81D-01 RLast= 2.07D-01 DXMaxT set to 6.22D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00295 0.00590 0.01284 0.01377 0.01858 Eigenvalues --- 0.02763 0.02950 0.03587 0.04530 0.04724 Eigenvalues --- 0.05112 0.05662 0.05939 0.07756 0.08397 Eigenvalues --- 0.08737 0.08972 0.09672 0.09983 0.11788 Eigenvalues --- 0.12524 0.15989 0.16000 0.19352 0.20366 Eigenvalues --- 0.21908 0.25347 0.26127 0.26905 0.27970 Eigenvalues --- 0.28186 0.28595 0.30633 0.31029 0.31202 Eigenvalues --- 0.31652 0.31813 0.32805 0.35215 0.35541 Eigenvalues --- 0.42109 0.58373 RFO step: Lambda=-1.22966640D-04 EMin= 2.95268811D-03 Quartic linear search produced a step of -0.08000. Iteration 1 RMS(Cart)= 0.01056359 RMS(Int)= 0.00006392 Iteration 2 RMS(Cart)= 0.00007432 RMS(Int)= 0.00000891 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000891 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05040 0.00016 0.00002 0.00039 0.00041 2.05080 R2 2.83844 -0.00153 -0.00068 -0.00276 -0.00344 2.83499 R3 2.53105 -0.00256 -0.00034 -0.00356 -0.00389 2.52716 R4 2.09107 -0.00014 0.00018 -0.00069 -0.00051 2.09056 R5 2.10276 -0.00031 0.00014 -0.00113 -0.00099 2.10177 R6 2.91855 -0.00104 -0.00183 0.00082 -0.00102 2.91753 R7 2.04755 0.00011 -0.00002 0.00033 0.00031 2.04786 R8 2.84183 -0.00222 -0.00068 -0.00533 -0.00600 2.83583 R9 2.09706 -0.00001 0.00002 0.00000 0.00002 2.09708 R10 2.08689 -0.00006 -0.00005 -0.00003 -0.00008 2.08681 R11 2.91006 -0.00162 -0.00191 -0.00113 -0.00303 2.90703 R12 2.09083 0.00089 0.00062 0.00190 0.00252 2.09335 R13 2.08356 0.00105 0.00090 0.00191 0.00281 2.08637 R14 2.91030 -0.00160 -0.00330 0.00195 -0.00135 2.90895 R15 2.08679 0.00108 0.00055 0.00255 0.00310 2.08989 R16 2.08896 0.00068 0.00069 0.00104 0.00173 2.09069 A1 2.02800 -0.00011 0.00045 -0.00225 -0.00182 2.02618 A2 2.14349 0.00002 0.00056 -0.00171 -0.00116 2.14233 A3 2.11162 0.00009 -0.00100 0.00384 0.00282 2.11444 A4 1.93011 -0.00001 0.00056 -0.00387 -0.00330 1.92681 A5 1.87862 -0.00004 0.00022 0.00047 0.00070 1.87932 A6 1.99414 0.00001 -0.00017 0.00209 0.00189 1.99604 A7 1.84225 0.00016 0.00027 0.00157 0.00185 1.84409 A8 1.91188 -0.00011 -0.00035 -0.00164 -0.00198 1.90990 A9 1.90014 0.00000 -0.00051 0.00149 0.00099 1.90112 A10 2.15111 0.00005 0.00049 -0.00082 -0.00036 2.15075 A11 2.08820 0.00008 -0.00098 0.00308 0.00208 2.09029 A12 2.04339 -0.00013 0.00050 -0.00189 -0.00142 2.04196 A13 1.90900 -0.00002 0.00039 0.00109 0.00146 1.91046 A14 1.94806 -0.00014 0.00039 -0.00413 -0.00375 1.94431 A15 1.90773 0.00028 -0.00106 0.00423 0.00320 1.91093 A16 1.85129 0.00022 0.00055 0.00113 0.00170 1.85298 A17 1.91715 0.00004 -0.00029 0.00237 0.00208 1.91923 A18 1.92987 -0.00038 0.00006 -0.00469 -0.00465 1.92522 A19 1.89539 0.00001 0.00018 0.00078 0.00097 1.89635 A20 1.92003 0.00009 0.00025 -0.00289 -0.00264 1.91739 A21 1.97207 -0.00022 -0.00033 0.00017 -0.00016 1.97191 A22 1.84469 0.00029 0.00052 0.00470 0.00523 1.84992 A23 1.90660 -0.00001 -0.00028 0.00072 0.00044 1.90703 A24 1.92047 -0.00013 -0.00029 -0.00309 -0.00339 1.91708 A25 2.00705 -0.00029 -0.00038 0.00140 0.00100 2.00805 A26 1.89389 0.00017 0.00042 0.00078 0.00122 1.89510 A27 1.90346 0.00014 0.00008 -0.00150 -0.00140 1.90206 A28 1.91256 -0.00002 -0.00013 -0.00156 -0.00168 1.91087 A29 1.89750 -0.00014 -0.00071 -0.00120 -0.00190 1.89560 A30 1.84228 0.00018 0.00082 0.00216 0.00297 1.84525 D1 -0.38351 -0.00036 0.00200 -0.02975 -0.02775 -0.41126 D2 1.62069 -0.00019 0.00275 -0.02964 -0.02689 1.59380 D3 -2.55012 -0.00022 0.00215 -0.02607 -0.02391 -2.57403 D4 2.77115 -0.00016 0.00196 -0.02002 -0.01806 2.75308 D5 -1.50783 0.00001 0.00271 -0.01991 -0.01721 -1.52504 D6 0.60455 -0.00002 0.00211 -0.01634 -0.01423 0.59032 D7 -0.00206 -0.00003 -0.00016 -0.00157 -0.00174 -0.00380 D8 3.10507 0.00021 0.00013 0.01155 0.01168 3.11675 D9 3.12557 -0.00024 -0.00012 -0.01195 -0.01208 3.11350 D10 -0.05048 0.00000 0.00017 0.00117 0.00134 -0.04914 D11 -0.32146 0.00018 -0.00159 0.01862 0.01703 -0.30442 D12 -2.46990 0.00028 -0.00148 0.01907 0.01759 -2.45231 D13 1.81468 -0.00010 -0.00272 0.01689 0.01417 1.82884 D14 -2.49778 0.00027 -0.00192 0.02349 0.02157 -2.47622 D15 1.63696 0.00036 -0.00181 0.02394 0.02212 1.65908 D16 -0.36165 -0.00002 -0.00305 0.02175 0.01870 -0.34295 D17 1.77896 0.00013 -0.00179 0.02168 0.01990 1.79885 D18 -0.36949 0.00023 -0.00168 0.02213 0.02045 -0.34904 D19 -2.36810 -0.00015 -0.00291 0.01995 0.01703 -2.35106 D20 1.36895 0.00002 -0.00330 0.01557 0.01226 1.38121 D21 -2.87106 0.00019 -0.00214 0.01517 0.01302 -2.85804 D22 -0.73065 -0.00019 -0.00255 0.00940 0.00685 -0.72381 D23 -1.80501 0.00024 -0.00303 0.02790 0.02488 -1.78014 D24 0.23817 0.00042 -0.00187 0.02751 0.02563 0.26380 D25 2.37857 0.00004 -0.00227 0.02174 0.01946 2.39803 D26 -1.17385 0.00029 0.00402 -0.00904 -0.00502 -1.17887 D27 3.09819 -0.00012 0.00316 -0.01353 -0.01037 3.08782 D28 0.94434 0.00014 0.00358 -0.00747 -0.00390 0.94044 D29 3.01474 0.00011 0.00437 -0.01446 -0.01010 3.00465 D30 1.00359 -0.00029 0.00350 -0.01895 -0.01545 0.98815 D31 -1.15026 -0.00003 0.00393 -0.01289 -0.00897 -1.15923 D32 0.97739 0.00005 0.00383 -0.01449 -0.01066 0.96673 D33 -1.03376 -0.00036 0.00297 -0.01898 -0.01601 -1.04977 D34 3.09557 -0.00010 0.00339 -0.01292 -0.00953 3.08604 D35 -0.42724 0.00002 -0.00133 -0.00636 -0.00769 -0.43493 D36 1.71121 0.00002 -0.00115 -0.00553 -0.00669 1.70453 D37 -2.56657 0.00015 -0.00064 -0.00446 -0.00510 -2.57167 D38 1.68460 -0.00012 -0.00152 -0.00474 -0.00626 1.67833 D39 -2.46014 -0.00012 -0.00133 -0.00392 -0.00525 -2.46539 D40 -0.45474 0.00001 -0.00082 -0.00285 -0.00367 -0.45841 D41 -2.58085 0.00016 -0.00121 -0.00041 -0.00163 -2.58247 D42 -0.44240 0.00016 -0.00103 0.00041 -0.00062 -0.44302 D43 1.56300 0.00029 -0.00052 0.00148 0.00097 1.56397 Item Value Threshold Converged? Maximum Force 0.002562 0.000450 NO RMS Force 0.000542 0.000300 NO Maximum Displacement 0.043632 0.001800 NO RMS Displacement 0.010560 0.001200 NO Predicted change in Energy=-6.965402D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.649779 1.299733 -0.183741 2 1 0 1.220265 2.157049 -0.526230 3 6 0 1.448175 0.101358 0.237097 4 1 0 2.443331 0.112001 -0.246017 5 1 0 1.643249 0.191751 1.328327 6 6 0 -0.685415 1.302558 -0.108529 7 1 0 -1.293643 2.157625 -0.379238 8 6 0 -1.408672 0.068209 0.344521 9 1 0 -1.358908 -0.004419 1.450748 10 1 0 -2.481657 0.112603 0.087233 11 6 0 -0.757619 -1.171200 -0.293028 12 1 0 -0.943695 -1.147103 -1.384774 13 1 0 -1.249723 -2.086715 0.079283 14 6 0 0.758271 -1.252171 -0.037845 15 1 0 0.953017 -1.926937 0.816457 16 1 0 1.238548 -1.729697 -0.912661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085238 0.000000 3 C 1.500214 2.204649 0.000000 4 H 2.152071 2.399297 1.106276 0.000000 5 H 2.121546 2.735085 1.112209 1.767781 0.000000 6 C 1.337314 2.129846 2.472761 3.350429 2.953155 7 H 2.133328 2.518202 3.482194 4.262311 3.925019 8 C 2.456203 3.468828 2.859059 3.897253 3.208950 9 H 2.899516 3.902885 3.060042 4.165283 3.011049 10 H 3.359851 4.273210 3.932705 4.936250 4.308298 11 C 2.845737 3.878614 2.601147 3.448897 3.201655 12 H 3.157316 4.041935 3.148041 3.788675 3.980670 13 H 3.891698 4.947425 3.477243 4.310315 3.888548 14 C 2.558372 3.474872 1.543891 2.178010 2.175896 15 H 3.391718 4.307339 2.166754 2.739920 2.286323 16 H 3.171028 3.905951 2.172245 2.299515 2.979560 6 7 8 9 10 6 C 0.000000 7 H 1.083682 0.000000 8 C 1.500657 2.214209 0.000000 9 H 2.143157 2.833292 1.109725 0.000000 10 H 2.163516 2.410621 1.104294 1.770150 0.000000 11 C 2.481679 3.372808 1.538335 2.182586 2.182901 12 H 2.774229 3.472001 2.164174 3.085177 2.473660 13 H 3.441058 4.269262 2.176996 2.495755 2.520858 14 C 2.935279 3.994197 2.566175 2.873194 3.517867 15 H 3.737606 4.812569 3.127444 3.073012 4.060601 16 H 3.680059 4.669883 3.438132 3.912681 4.270104 11 12 13 14 15 11 C 0.000000 12 H 1.107752 0.000000 13 H 1.104060 1.766349 0.000000 14 C 1.539350 2.173004 2.177665 0.000000 15 H 2.174482 3.008501 2.328308 1.105925 0.000000 16 H 2.163457 2.307486 2.702389 1.106345 1.763600 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 0.282890 1.424388 -0.188241 2 1 0 0.608967 2.400323 -0.533158 3 6 0 1.367434 0.476776 0.231806 4 1 0 2.324201 0.746046 -0.253928 5 1 0 1.534591 0.616861 1.322422 6 6 0 -1.006553 1.078627 -0.109530 7 1 0 -1.817549 1.744755 -0.379574 8 6 0 -1.381408 -0.300958 0.346759 9 1 0 -1.311921 -0.356153 1.452930 10 1 0 -2.429339 -0.538707 0.092239 11 6 0 -0.430761 -1.328489 -0.291146 12 1 0 -0.619127 -1.355708 -1.382426 13 1 0 -0.665912 -2.340087 0.083451 14 6 0 1.054256 -1.010410 -0.039852 15 1 0 1.420349 -1.609439 0.814671 16 1 0 1.640589 -1.347490 -0.915404 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6439255 4.5698141 2.5738515 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 146.4538097442 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 1\NEW with MOs\Product\product_min_pm6_symbroken.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000338 0.000062 0.002431 Ang= 0.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.200148806866E-02 A.U. after 11 cycles NFock= 10 Conv=0.62D-08 -V/T= 0.9999 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 0.000000696 -0.000250301 0.000244393 2 1 0.000255620 0.000300433 0.000060466 3 6 -0.000338044 -0.000251701 -0.000094851 4 1 0.000094244 -0.000138443 -0.000392733 5 1 0.000113514 -0.000019372 -0.000092561 6 6 -0.000094302 -0.000213844 0.000033486 7 1 -0.000187995 0.000302160 0.000029699 8 6 0.000531501 -0.000204788 -0.000100006 9 1 -0.000060539 0.000010231 0.000008367 10 1 -0.000352606 -0.000130202 -0.000311678 11 6 0.000506919 0.000377566 0.000191915 12 1 0.000146467 0.000170137 -0.000139250 13 1 -0.000032189 -0.000396314 0.000334927 14 6 -0.000438002 0.000561243 0.000184726 15 1 -0.000205978 -0.000042785 0.000308558 16 1 0.000060694 -0.000074021 -0.000265457 ------------------------------------------------------------------- Cartesian Forces: Max 0.000561243 RMS 0.000248698 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000745982 RMS 0.000169365 Search for a local minimum. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -9.55D-05 DEPred=-6.97D-05 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 9.96D-02 DXNew= 1.0461D+00 2.9878D-01 Trust test= 1.37D+00 RLast= 9.96D-02 DXMaxT set to 6.22D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00186 0.00427 0.01279 0.01405 0.01858 Eigenvalues --- 0.02756 0.02991 0.03593 0.04727 0.04770 Eigenvalues --- 0.05037 0.05609 0.05892 0.07755 0.08384 Eigenvalues --- 0.08718 0.08981 0.09696 0.10026 0.11793 Eigenvalues --- 0.12521 0.15985 0.16004 0.19481 0.20347 Eigenvalues --- 0.21878 0.24473 0.26103 0.26875 0.27968 Eigenvalues --- 0.28202 0.28567 0.30727 0.31138 0.31589 Eigenvalues --- 0.31741 0.32508 0.34476 0.35374 0.36376 Eigenvalues --- 0.41362 0.64186 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.08764848D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.68268 -0.68268 Iteration 1 RMS(Cart)= 0.02980546 RMS(Int)= 0.00046630 Iteration 2 RMS(Cart)= 0.00057579 RMS(Int)= 0.00011331 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00011331 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05080 0.00035 0.00028 0.00178 0.00206 2.05286 R2 2.83499 -0.00003 -0.00235 0.00101 -0.00138 2.83362 R3 2.52716 0.00028 -0.00265 0.00126 -0.00138 2.52578 R4 2.09056 0.00025 -0.00035 0.00098 0.00063 2.09119 R5 2.10177 -0.00007 -0.00067 -0.00085 -0.00153 2.10024 R6 2.91753 -0.00045 -0.00070 -0.00073 -0.00150 2.91603 R7 2.04786 0.00034 0.00021 0.00174 0.00195 2.04981 R8 2.83583 0.00005 -0.00410 0.00069 -0.00334 2.83249 R9 2.09708 0.00000 0.00001 -0.00011 -0.00009 2.09698 R10 2.08681 0.00041 -0.00005 0.00225 0.00219 2.08901 R11 2.90703 -0.00036 -0.00207 -0.00032 -0.00233 2.90471 R12 2.09335 0.00012 0.00172 -0.00043 0.00129 2.09464 R13 2.08637 0.00046 0.00192 0.00128 0.00320 2.08958 R14 2.90895 -0.00075 -0.00092 -0.00148 -0.00243 2.90652 R15 2.08989 0.00023 0.00212 0.00045 0.00257 2.09247 R16 2.09069 0.00027 0.00118 0.00032 0.00150 2.09219 A1 2.02618 -0.00004 -0.00124 -0.00400 -0.00509 2.02109 A2 2.14233 0.00012 -0.00079 -0.00237 -0.00300 2.13933 A3 2.11444 -0.00008 0.00193 0.00640 0.00798 2.12242 A4 1.92681 0.00004 -0.00225 -0.00206 -0.00415 1.92266 A5 1.87932 -0.00002 0.00048 -0.00069 -0.00008 1.87924 A6 1.99604 0.00008 0.00129 0.00541 0.00622 2.00225 A7 1.84409 0.00008 0.00126 0.00064 0.00184 1.84593 A8 1.90990 -0.00010 -0.00135 -0.00289 -0.00406 1.90584 A9 1.90112 -0.00008 0.00067 -0.00070 0.00007 1.90119 A10 2.15075 0.00009 -0.00024 -0.00239 -0.00254 2.14821 A11 2.09029 -0.00018 0.00142 0.00499 0.00614 2.09643 A12 2.04196 0.00008 -0.00097 -0.00263 -0.00350 2.03846 A13 1.91046 -0.00004 0.00100 -0.00024 0.00073 1.91119 A14 1.94431 0.00005 -0.00256 -0.00137 -0.00385 1.94046 A15 1.91093 0.00010 0.00218 0.00551 0.00756 1.91849 A16 1.85298 0.00007 0.00116 0.00006 0.00121 1.85419 A17 1.91923 -0.00009 0.00142 0.00017 0.00158 1.92081 A18 1.92522 -0.00010 -0.00317 -0.00431 -0.00742 1.91780 A19 1.89635 -0.00002 0.00066 -0.00007 0.00068 1.89704 A20 1.91739 0.00000 -0.00180 -0.00136 -0.00309 1.91430 A21 1.97191 0.00014 -0.00011 0.00297 0.00257 1.97448 A22 1.84992 0.00014 0.00357 0.00351 0.00704 1.85696 A23 1.90703 -0.00014 0.00030 -0.00185 -0.00150 1.90553 A24 1.91708 -0.00012 -0.00231 -0.00313 -0.00533 1.91176 A25 2.00805 0.00015 0.00068 0.00419 0.00440 2.01246 A26 1.89510 0.00001 0.00083 0.00018 0.00117 1.89627 A27 1.90206 -0.00004 -0.00096 -0.00175 -0.00257 1.89949 A28 1.91087 -0.00012 -0.00115 -0.00238 -0.00339 1.90748 A29 1.89560 -0.00012 -0.00130 -0.00207 -0.00322 1.89237 A30 1.84525 0.00011 0.00203 0.00166 0.00361 1.84886 D1 -0.41126 -0.00016 -0.01894 -0.03612 -0.05511 -0.46637 D2 1.59380 -0.00006 -0.01836 -0.03682 -0.05513 1.53867 D3 -2.57403 -0.00013 -0.01632 -0.03471 -0.05106 -2.62509 D4 2.75308 -0.00026 -0.01233 -0.03770 -0.05012 2.70296 D5 -1.52504 -0.00016 -0.01175 -0.03840 -0.05015 -1.57518 D6 0.59032 -0.00022 -0.00971 -0.03629 -0.04607 0.54424 D7 -0.00380 0.00002 -0.00118 -0.00088 -0.00207 -0.00587 D8 3.11675 -0.00005 0.00798 -0.00308 0.00488 3.12163 D9 3.11350 0.00011 -0.00824 0.00079 -0.00741 3.10609 D10 -0.04914 0.00005 0.00092 -0.00141 -0.00046 -0.04960 D11 -0.30442 0.00011 0.01163 0.04698 0.05862 -0.24581 D12 -2.45231 0.00015 0.01201 0.04699 0.05904 -2.39328 D13 1.82884 0.00003 0.00967 0.04586 0.05550 1.88435 D14 -2.47622 0.00008 0.01472 0.04799 0.06275 -2.41347 D15 1.65908 0.00011 0.01510 0.04800 0.06317 1.72225 D16 -0.34295 -0.00001 0.01277 0.04687 0.05963 -0.28331 D17 1.79885 0.00008 0.01358 0.04918 0.06273 1.86158 D18 -0.34904 0.00012 0.01396 0.04919 0.06314 -0.28589 D19 -2.35106 0.00000 0.01163 0.04806 0.05961 -2.29145 D20 1.38121 0.00013 0.00837 0.02861 0.03699 1.41820 D21 -2.85804 0.00022 0.00889 0.02771 0.03662 -2.82141 D22 -0.72381 0.00020 0.00467 0.02513 0.02986 -0.69395 D23 -1.78014 0.00007 0.01698 0.02654 0.04352 -1.73662 D24 0.26380 0.00016 0.01750 0.02564 0.04315 0.30695 D25 2.39803 0.00013 0.01328 0.02306 0.03639 2.43442 D26 -1.17887 0.00002 -0.00343 -0.01050 -0.01395 -1.19281 D27 3.08782 -0.00013 -0.00708 -0.01391 -0.02105 3.06676 D28 0.94044 -0.00008 -0.00266 -0.01094 -0.01369 0.92676 D29 3.00465 0.00006 -0.00689 -0.01376 -0.02063 2.98402 D30 0.98815 -0.00010 -0.01055 -0.01718 -0.02774 0.96041 D31 -1.15923 -0.00004 -0.00612 -0.01421 -0.02037 -1.17960 D32 0.96673 0.00009 -0.00728 -0.01138 -0.01864 0.94809 D33 -1.04977 -0.00007 -0.01093 -0.01480 -0.02575 -1.07552 D34 3.08604 -0.00001 -0.00651 -0.01183 -0.01838 3.06766 D35 -0.43493 -0.00003 -0.00525 -0.02484 -0.03009 -0.46502 D36 1.70453 0.00000 -0.00456 -0.02344 -0.02803 1.67649 D37 -2.57167 0.00001 -0.00348 -0.02388 -0.02732 -2.59899 D38 1.67833 -0.00006 -0.00428 -0.02426 -0.02857 1.64976 D39 -2.46539 -0.00003 -0.00359 -0.02286 -0.02652 -2.49191 D40 -0.45841 -0.00002 -0.00251 -0.02330 -0.02580 -0.48421 D41 -2.58247 -0.00003 -0.00111 -0.02286 -0.02396 -2.60644 D42 -0.44302 0.00000 -0.00042 -0.02146 -0.02191 -0.46493 D43 1.56397 0.00000 0.00066 -0.02190 -0.02119 1.54278 Item Value Threshold Converged? Maximum Force 0.000746 0.000450 NO RMS Force 0.000169 0.000300 YES Maximum Displacement 0.125164 0.001800 NO RMS Displacement 0.029751 0.001200 NO Predicted change in Energy=-7.392383D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.648006 1.302469 -0.171337 2 1 0 1.216149 2.171161 -0.491799 3 6 0 1.456538 0.101028 0.217603 4 1 0 2.428032 0.107275 -0.312251 5 1 0 1.701113 0.194202 1.297749 6 6 0 -0.686283 1.304104 -0.093048 7 1 0 -1.292685 2.169637 -0.337448 8 6 0 -1.416253 0.065814 0.331739 9 1 0 -1.399845 -0.012621 1.438517 10 1 0 -2.481791 0.110682 0.040805 11 6 0 -0.755145 -1.172616 -0.294294 12 1 0 -0.927487 -1.152117 -1.389058 13 1 0 -1.247859 -2.088158 0.082152 14 6 0 0.756518 -1.253084 -0.022179 15 1 0 0.936151 -1.904730 0.854845 16 1 0 1.240142 -1.758399 -0.880390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086327 0.000000 3 C 1.499486 2.201474 0.000000 4 H 2.148683 2.400109 1.106610 0.000000 5 H 2.120260 2.710357 1.111401 1.768634 0.000000 6 C 1.336585 2.128388 2.477010 3.343562 2.977559 7 H 2.132101 2.513577 3.485033 4.254140 3.941959 8 C 2.458367 3.469905 2.875273 3.898072 3.266133 9 H 2.918011 3.916433 3.108451 4.210963 3.111034 10 H 3.355740 4.266614 3.942307 4.922502 4.368475 11 C 2.847806 3.886625 2.603027 3.430898 3.230480 12 H 3.160699 4.055172 3.136129 3.742337 3.992624 13 H 3.892931 4.954044 3.482046 4.299727 3.922153 14 C 2.562201 3.486726 1.543095 2.174552 2.174651 15 H 3.379675 4.301713 2.167935 2.763329 2.277465 16 H 3.197232 3.948800 2.170227 2.283550 2.961323 6 7 8 9 10 6 C 0.000000 7 H 1.084713 0.000000 8 C 1.498887 2.211143 0.000000 9 H 2.142108 2.815633 1.109675 0.000000 10 H 2.160098 2.407560 1.105454 1.771838 0.000000 11 C 2.485837 3.385479 1.537105 2.182627 2.177258 12 H 2.787623 3.503328 2.164115 3.084924 2.460697 13 H 3.442892 4.278655 2.174912 2.484085 2.521745 14 C 2.936990 4.001706 2.566259 2.884837 3.514324 15 H 3.718522 4.794761 3.112954 3.062291 4.050540 16 H 3.702694 4.705259 3.442883 3.923596 4.265542 11 12 13 14 15 11 C 0.000000 12 H 1.108436 0.000000 13 H 1.105756 1.772927 0.000000 14 C 1.538066 2.171273 2.173881 0.000000 15 H 2.171864 3.012420 2.323919 1.107285 0.000000 16 H 2.160514 2.307582 2.688006 1.107141 1.767729 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 0.313786 1.419396 -0.179882 2 1 0 0.657860 2.397273 -0.504650 3 6 0 1.386083 0.447235 0.211959 4 1 0 2.327492 0.683017 -0.319775 5 1 0 1.602406 0.600471 1.291281 6 6 0 -0.982255 1.102847 -0.099044 7 1 0 -1.777951 1.797638 -0.345489 8 6 0 -1.395164 -0.272145 0.331729 9 1 0 -1.359431 -0.339906 1.438757 10 1 0 -2.440901 -0.484066 0.042672 11 6 0 -0.458192 -1.319529 -0.290975 12 1 0 -0.631514 -1.345197 -1.385475 13 1 0 -0.717782 -2.324673 0.089806 14 6 0 1.029254 -1.035779 -0.021460 15 1 0 1.360082 -1.622156 0.857628 16 1 0 1.618669 -1.414542 -0.878717 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6432772 4.5667703 2.5612966 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 146.3954589200 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 1\NEW with MOs\Product\product_min_pm6_symbroken.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999934 0.000596 0.000556 0.011420 Ang= 1.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.211400028294E-02 A.U. after 11 cycles NFock= 10 Conv=0.99D-08 -V/T= 0.9999 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 0.000584985 0.000316039 0.000323939 2 1 0.000086229 0.000104721 0.000004954 3 6 -0.000294797 -0.000428831 -0.000521753 4 1 0.000325270 0.000046420 -0.000237492 5 1 0.000256044 0.000066358 0.000221104 6 6 -0.000332075 0.000551795 -0.000022903 7 1 -0.000002532 0.000092037 -0.000114039 8 6 -0.000658116 -0.000706673 -0.000075378 9 1 0.000049480 0.000056606 -0.000016183 10 1 -0.000340399 0.000060362 0.000134383 11 6 0.000455000 -0.000112134 0.000168432 12 1 -0.000052062 -0.000025621 0.000309143 13 1 -0.000034761 0.000056001 -0.000484886 14 6 -0.000112565 -0.000116156 0.000343747 15 1 -0.000039540 0.000330060 -0.000254975 16 1 0.000109839 -0.000290986 0.000221906 ------------------------------------------------------------------- Cartesian Forces: Max 0.000706673 RMS 0.000287312 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000832474 RMS 0.000180183 Search for a local minimum. Step number 5 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 DE= -1.13D-04 DEPred=-7.39D-05 R= 1.52D+00 TightC=F SS= 1.41D+00 RLast= 2.61D-01 DXNew= 1.0461D+00 7.8261D-01 Trust test= 1.52D+00 RLast= 2.61D-01 DXMaxT set to 7.83D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00052 0.00596 0.01271 0.01431 0.01855 Eigenvalues --- 0.02765 0.02970 0.03581 0.04731 0.04864 Eigenvalues --- 0.05328 0.05743 0.05882 0.07852 0.08404 Eigenvalues --- 0.08775 0.09117 0.09781 0.10102 0.11832 Eigenvalues --- 0.12569 0.15990 0.16016 0.19694 0.20407 Eigenvalues --- 0.21913 0.25478 0.26234 0.26902 0.27981 Eigenvalues --- 0.28213 0.28688 0.30891 0.31351 0.31593 Eigenvalues --- 0.31710 0.32683 0.35138 0.35506 0.38694 Eigenvalues --- 0.42225 0.67673 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.03179746D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.96155 -0.58056 -0.38099 Iteration 1 RMS(Cart)= 0.07015000 RMS(Int)= 0.00263184 Iteration 2 RMS(Cart)= 0.00321627 RMS(Int)= 0.00076330 Iteration 3 RMS(Cart)= 0.00000215 RMS(Int)= 0.00076330 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00076330 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05286 0.00013 0.00213 0.00137 0.00351 2.05637 R2 2.83362 0.00029 -0.00264 0.00010 -0.00280 2.83081 R3 2.52578 0.00080 -0.00281 -0.00040 -0.00300 2.52277 R4 2.09119 0.00040 0.00041 0.00131 0.00172 2.09291 R5 2.10024 0.00028 -0.00184 -0.00017 -0.00201 2.09823 R6 2.91603 0.00006 -0.00184 0.00134 -0.00109 2.91494 R7 2.04981 0.00010 0.00199 0.00120 0.00319 2.05300 R8 2.83249 0.00083 -0.00550 -0.00075 -0.00575 2.82674 R9 2.09698 -0.00002 -0.00008 -0.00033 -0.00041 2.09657 R10 2.08901 0.00030 0.00208 0.00192 0.00399 2.09300 R11 2.90471 0.00029 -0.00339 -0.00013 -0.00309 2.90162 R12 2.09464 -0.00030 0.00220 -0.00101 0.00119 2.09583 R13 2.08958 -0.00020 0.00415 -0.00030 0.00385 2.09342 R14 2.90652 0.00011 -0.00285 0.00164 -0.00144 2.90509 R15 2.09247 -0.00040 0.00365 -0.00061 0.00304 2.09551 R16 2.09219 0.00001 0.00211 0.00002 0.00213 2.09432 A1 2.02109 0.00000 -0.00559 -0.00569 -0.01023 2.01086 A2 2.13933 0.00004 -0.00333 -0.00432 -0.00658 2.13274 A3 2.12242 -0.00004 0.00875 0.00996 0.01651 2.13892 A4 1.92266 -0.00004 -0.00525 -0.00432 -0.00856 1.91411 A5 1.87924 -0.00008 0.00019 -0.00244 -0.00119 1.87805 A6 2.00225 0.00012 0.00670 0.00731 0.01063 2.01288 A7 1.84593 -0.00004 0.00247 -0.00047 0.00157 1.84750 A8 1.90584 0.00005 -0.00466 -0.00041 -0.00384 1.90200 A9 1.90119 -0.00003 0.00044 -0.00023 0.00088 1.90207 A10 2.14821 -0.00003 -0.00258 -0.00373 -0.00564 2.14258 A11 2.09643 -0.00008 0.00670 0.00718 0.01239 2.10882 A12 2.03846 0.00011 -0.00391 -0.00343 -0.00667 2.03179 A13 1.91119 -0.00005 0.00126 -0.00134 -0.00017 1.91101 A14 1.94046 0.00006 -0.00513 -0.00238 -0.00700 1.93346 A15 1.91849 -0.00011 0.00849 0.00371 0.01141 1.92990 A16 1.85419 -0.00007 0.00181 0.00000 0.00172 1.85591 A17 1.92081 -0.00005 0.00231 0.00122 0.00357 1.92438 A18 1.91780 0.00022 -0.00890 -0.00135 -0.00990 1.90790 A19 1.89704 -0.00003 0.00103 0.00002 0.00164 1.89868 A20 1.91430 -0.00006 -0.00398 -0.00091 -0.00434 1.90996 A21 1.97448 0.00020 0.00241 -0.00005 0.00041 1.97489 A22 1.85696 -0.00011 0.00876 0.00123 0.00971 1.86667 A23 1.90553 -0.00005 -0.00128 0.00057 -0.00035 1.90518 A24 1.91176 0.00004 -0.00641 -0.00077 -0.00640 1.90535 A25 2.01246 0.00010 0.00461 0.00201 0.00328 2.01574 A26 1.89627 -0.00004 0.00159 -0.00051 0.00213 1.89840 A27 1.89949 -0.00003 -0.00300 -0.00009 -0.00210 1.89739 A28 1.90748 0.00003 -0.00390 -0.00143 -0.00441 1.90308 A29 1.89237 0.00000 -0.00383 0.00021 -0.00253 1.88985 A30 1.84886 -0.00007 0.00460 -0.00038 0.00372 1.85259 D1 -0.46637 0.00003 -0.06356 -0.05967 -0.12358 -0.58995 D2 1.53867 -0.00007 -0.06326 -0.06383 -0.12681 1.41186 D3 -2.62509 -0.00009 -0.05821 -0.06114 -0.11954 -2.74463 D4 2.70296 -0.00009 -0.05508 -0.05756 -0.11325 2.58971 D5 -1.57518 -0.00019 -0.05478 -0.06172 -0.11648 -1.69166 D6 0.54424 -0.00021 -0.04972 -0.05902 -0.10921 0.43504 D7 -0.00587 0.00002 -0.00265 -0.00191 -0.00463 -0.01050 D8 3.12163 -0.00006 0.00914 -0.00033 0.00866 3.13029 D9 3.10609 0.00015 -0.01173 -0.00417 -0.01570 3.09039 D10 -0.04960 0.00007 0.00007 -0.00259 -0.00241 -0.05201 D11 -0.24581 0.00011 0.06285 0.08646 0.14922 -0.09658 D12 -2.39328 0.00004 0.06347 0.08731 0.15101 -2.24227 D13 1.88435 0.00016 0.05877 0.08808 0.14659 2.03093 D14 -2.41347 0.00004 0.06855 0.08715 0.15583 -2.25764 D15 1.72225 -0.00003 0.06917 0.08800 0.15762 1.87986 D16 -0.28331 0.00009 0.06447 0.08876 0.15319 -0.13012 D17 1.86158 0.00008 0.06789 0.08806 0.15556 2.01714 D18 -0.28589 0.00000 0.06851 0.08891 0.15735 -0.12854 D19 -2.29145 0.00012 0.06381 0.08967 0.15293 -2.13852 D20 1.41820 0.00006 0.04024 0.03559 0.07580 1.49400 D21 -2.82141 -0.00002 0.04018 0.03335 0.07364 -2.74777 D22 -0.69395 0.00021 0.03132 0.03258 0.06418 -0.62976 D23 -1.73662 -0.00001 0.05132 0.03706 0.08827 -1.64835 D24 0.30695 -0.00010 0.05126 0.03482 0.08611 0.39307 D25 2.43442 0.00014 0.04240 0.03405 0.07666 2.51107 D26 -1.19281 -0.00017 -0.01532 -0.00149 -0.01695 -1.20976 D27 3.06676 0.00001 -0.02420 -0.00247 -0.02710 3.03967 D28 0.92676 -0.00013 -0.01464 -0.00078 -0.01596 0.91079 D29 2.98402 -0.00002 -0.02368 -0.00298 -0.02646 2.95756 D30 0.96041 0.00017 -0.03256 -0.00397 -0.03661 0.92380 D31 -1.17960 0.00003 -0.02300 -0.00227 -0.02547 -1.20507 D32 0.94809 -0.00003 -0.02199 -0.00291 -0.02479 0.92329 D33 -1.07552 0.00015 -0.03086 -0.00389 -0.03494 -1.11046 D34 3.06766 0.00002 -0.02131 -0.00220 -0.02381 3.04385 D35 -0.46502 -0.00011 -0.03186 -0.05843 -0.09018 -0.55519 D36 1.67649 -0.00007 -0.02950 -0.05879 -0.08848 1.58801 D37 -2.59899 -0.00014 -0.02821 -0.05988 -0.08777 -2.68675 D38 1.64976 -0.00005 -0.02986 -0.05803 -0.08806 1.56170 D39 -2.49191 -0.00001 -0.02750 -0.05839 -0.08636 -2.57828 D40 -0.48421 -0.00008 -0.02621 -0.05948 -0.08565 -0.56986 D41 -2.60644 -0.00019 -0.02366 -0.05667 -0.08021 -2.68664 D42 -0.46493 -0.00015 -0.02130 -0.05702 -0.07851 -0.54344 D43 1.54278 -0.00022 -0.02001 -0.05811 -0.07780 1.46498 Item Value Threshold Converged? Maximum Force 0.000832 0.000450 NO RMS Force 0.000180 0.000300 YES Maximum Displacement 0.284112 0.001800 NO RMS Displacement 0.069824 0.001200 NO Predicted change in Energy=-1.223843D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.643049 1.306173 -0.145534 2 1 0 1.205075 2.197360 -0.417663 3 6 0 1.473176 0.099837 0.170148 4 1 0 2.382143 0.096819 -0.462597 5 1 0 1.831861 0.203309 1.215848 6 6 0 -0.688972 1.304827 -0.056490 7 1 0 -1.291307 2.190221 -0.239628 8 6 0 -1.431702 0.058105 0.306262 9 1 0 -1.478856 -0.036655 1.410656 10 1 0 -2.480169 0.108460 -0.047129 11 6 0 -0.748554 -1.173995 -0.304395 12 1 0 -0.882948 -1.148140 -1.404986 13 1 0 -1.249595 -2.092066 0.060714 14 6 0 0.752179 -1.255387 0.018843 15 1 0 0.890169 -1.839062 0.951542 16 1 0 1.249749 -1.835162 -0.783989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088183 0.000000 3 C 1.498002 2.194767 0.000000 4 H 2.141848 2.408274 1.107518 0.000000 5 H 2.117296 2.652821 1.110337 1.769556 0.000000 6 C 1.334995 2.124729 2.485609 3.325049 3.030971 7 H 2.128880 2.502733 3.489984 4.233944 3.977488 8 C 2.463003 3.471753 2.908364 3.890765 3.391058 9 H 2.954216 3.941708 3.204994 4.293507 3.325113 10 H 3.346444 4.252272 3.959321 4.880043 4.494186 11 C 2.848337 3.898144 2.604597 3.382492 3.296460 12 H 3.152544 4.065344 3.096743 3.619231 4.008163 13 H 3.895210 4.965222 3.497127 4.272539 4.012287 14 C 2.569147 3.509574 1.542518 2.171871 2.174012 15 H 3.340231 4.273943 2.170208 2.823722 2.264491 16 H 3.262467 4.049373 2.168990 2.262334 2.914372 6 7 8 9 10 6 C 0.000000 7 H 1.086402 0.000000 8 C 1.495845 2.205362 0.000000 9 H 2.139161 2.778055 1.109455 0.000000 10 H 2.154012 2.405031 1.107566 1.774493 0.000000 11 C 2.491900 3.408332 1.535469 2.183641 2.170108 12 H 2.805907 3.559420 2.164376 3.085182 2.444163 13 H 3.444839 4.293009 2.171795 2.469740 2.523541 14 C 2.938926 4.014331 2.564607 2.898270 3.508918 15 H 3.659761 4.734221 3.067037 3.011932 4.018627 16 H 3.761306 4.791347 3.458798 3.936544 4.270002 11 12 13 14 15 11 C 0.000000 12 H 1.109067 0.000000 13 H 1.107791 1.781489 0.000000 14 C 1.537305 2.170813 2.169997 0.000000 15 H 2.169126 3.028951 2.331561 1.108894 0.000000 16 H 2.158788 2.325088 2.650706 1.108266 1.772394 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 0.369843 1.407380 -0.163018 2 1 0 0.746232 2.389018 -0.443840 3 6 0 1.420304 0.390905 0.164579 4 1 0 2.313401 0.560582 -0.468021 5 1 0 1.749529 0.572933 1.209245 6 6 0 -0.936093 1.145014 -0.074089 7 1 0 -1.700377 1.892891 -0.265974 8 6 0 -1.419940 -0.219860 0.300828 9 1 0 -1.449776 -0.311417 1.406096 10 1 0 -2.457126 -0.380038 -0.053138 11 6 0 -0.506649 -1.299402 -0.297630 12 1 0 -0.641276 -1.311062 -1.398433 13 1 0 -0.818146 -2.294513 0.076438 14 6 0 0.980138 -1.081018 0.026532 15 1 0 1.228304 -1.617171 0.964934 16 1 0 1.583609 -1.559337 -0.770518 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6472410 4.5564654 2.5397840 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 146.2941364344 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 1\NEW with MOs\Product\product_min_pm6_symbroken.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999776 0.001410 0.001341 0.021088 Ang= 2.43 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.235728493777E-02 A.U. after 12 cycles NFock= 11 Conv=0.94D-08 -V/T= 0.9999 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 0.001887659 0.001445642 0.000802017 2 1 -0.000102865 -0.000130529 -0.000209398 3 6 -0.000255776 -0.001086659 -0.001547967 4 1 0.000489825 0.000171923 -0.000135231 5 1 0.000574496 -0.000045843 0.000572094 6 6 -0.001093037 0.001951376 0.000090377 7 1 0.000180120 -0.000180001 -0.000488314 8 6 -0.002469261 -0.001616053 -0.000358487 9 1 0.000159022 -0.000029619 0.000032121 10 1 -0.000232523 0.000204632 0.000809720 11 6 0.001095132 -0.000624913 0.000343100 12 1 -0.000196257 -0.000284459 0.000815700 13 1 0.000116476 0.000505359 -0.001556652 14 6 -0.000205911 -0.000648127 0.000797357 15 1 0.000045907 0.000736233 -0.000927717 16 1 0.000006993 -0.000368960 0.000961277 ------------------------------------------------------------------- Cartesian Forces: Max 0.002469261 RMS 0.000849454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002309445 RMS 0.000484847 Search for a local minimum. Step number 6 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 DE= -2.43D-04 DEPred=-1.22D-04 R= 1.99D+00 TightC=F SS= 1.41D+00 RLast= 6.36D-01 DXNew= 1.3162D+00 1.9090D+00 Trust test= 1.99D+00 RLast= 6.36D-01 DXMaxT set to 1.32D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- -0.01427 0.00016 0.01088 0.01273 0.01851 Eigenvalues --- 0.02752 0.02868 0.03308 0.03914 0.04732 Eigenvalues --- 0.04859 0.05441 0.05768 0.07771 0.08385 Eigenvalues --- 0.08757 0.09056 0.09810 0.09987 0.11878 Eigenvalues --- 0.12403 0.15884 0.16013 0.19101 0.20123 Eigenvalues --- 0.21207 0.21908 0.26039 0.26522 0.27904 Eigenvalues --- 0.28173 0.28634 0.29547 0.31048 0.31452 Eigenvalues --- 0.31606 0.32013 0.34186 0.35361 0.36691 Eigenvalues --- 0.41769 0.58968 Use linear search instead of GDIIS. RFO step: Lambda=-1.45591936D-02 EMin=-1.42702452D-02 I= 1 Eig= -1.43D-02 Dot1= 1.23D-03 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.23D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 1.58D-04. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.05399411 RMS(Int)= 0.00217297 Iteration 2 RMS(Cart)= 0.00249847 RMS(Int)= 0.00053374 Iteration 3 RMS(Cart)= 0.00000271 RMS(Int)= 0.00053373 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00053373 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05637 -0.00011 0.00000 -0.01984 -0.01984 2.03652 R2 2.83081 0.00104 0.00000 0.03010 0.03058 2.86139 R3 2.52277 0.00216 0.00000 0.02491 0.02560 2.54838 R4 2.09291 0.00048 0.00000 -0.01149 -0.01149 2.08142 R5 2.09823 0.00072 0.00000 0.01984 0.01984 2.11808 R6 2.91494 0.00029 0.00000 0.01020 0.00994 2.92488 R7 2.05300 -0.00016 0.00000 -0.02127 -0.02127 2.03173 R8 2.82674 0.00231 0.00000 0.05436 0.05460 2.88134 R9 2.09657 0.00003 0.00000 0.00409 0.00409 2.10065 R10 2.09300 -0.00003 0.00000 -0.03609 -0.03609 2.05690 R11 2.90162 0.00107 0.00000 0.03326 0.03290 2.93452 R12 2.09583 -0.00079 0.00000 -0.01810 -0.01810 2.07773 R13 2.09342 -0.00098 0.00000 -0.04794 -0.04794 2.04548 R14 2.90509 0.00030 0.00000 -0.00183 -0.00253 2.90255 R15 2.09551 -0.00116 0.00000 -0.03349 -0.03349 2.06202 R16 2.09432 -0.00050 0.00000 -0.03551 -0.03551 2.05881 A1 2.01086 0.00016 0.00000 0.01487 0.01300 2.02386 A2 2.13274 0.00007 0.00000 -0.00503 -0.00684 2.12591 A3 2.13892 -0.00022 0.00000 -0.00645 -0.00718 2.13175 A4 1.91411 -0.00010 0.00000 0.00985 0.00929 1.92340 A5 1.87805 -0.00003 0.00000 0.00538 0.00559 1.88364 A6 2.01288 0.00024 0.00000 0.00803 0.00714 2.02002 A7 1.84750 -0.00014 0.00000 -0.02596 -0.02572 1.82178 A8 1.90200 0.00016 0.00000 0.03146 0.03122 1.93322 A9 1.90207 -0.00017 0.00000 -0.03289 -0.03252 1.86955 A10 2.14258 -0.00006 0.00000 -0.00506 -0.00626 2.13632 A11 2.10882 -0.00018 0.00000 0.00172 0.00130 2.11012 A12 2.03179 0.00024 0.00000 0.00328 0.00208 2.03387 A13 1.91101 0.00005 0.00000 0.01212 0.01134 1.92235 A14 1.93346 0.00009 0.00000 0.00679 0.00725 1.94070 A15 1.92990 -0.00037 0.00000 -0.03413 -0.03444 1.89546 A16 1.85591 -0.00027 0.00000 -0.03029 -0.03002 1.82589 A17 1.92438 -0.00013 0.00000 -0.01796 -0.01804 1.90634 A18 1.90790 0.00064 0.00000 0.06384 0.06420 1.97210 A19 1.89868 0.00003 0.00000 0.02267 0.02317 1.92186 A20 1.90996 -0.00012 0.00000 0.01890 0.01933 1.92929 A21 1.97489 0.00042 0.00000 -0.00959 -0.01145 1.96345 A22 1.86667 -0.00040 0.00000 -0.07722 -0.07727 1.78940 A23 1.90518 -0.00007 0.00000 0.02338 0.02360 1.92878 A24 1.90535 0.00010 0.00000 0.01752 0.01822 1.92358 A25 2.01574 0.00032 0.00000 -0.00596 -0.00781 2.00793 A26 1.89840 -0.00009 0.00000 0.00687 0.00739 1.90579 A27 1.89739 -0.00014 0.00000 -0.00104 -0.00058 1.89681 A28 1.90308 0.00006 0.00000 0.02625 0.02668 1.92976 A29 1.88985 0.00000 0.00000 0.00583 0.00646 1.89631 A30 1.85259 -0.00019 0.00000 -0.03511 -0.03536 1.81723 D1 -0.58995 0.00028 0.00000 0.10742 0.10765 -0.48230 D2 1.41186 0.00005 0.00000 0.08475 0.08507 1.49693 D3 -2.74463 -0.00004 0.00000 0.05166 0.05203 -2.69260 D4 2.58971 -0.00006 0.00000 0.00876 0.00851 2.59822 D5 -1.69166 -0.00029 0.00000 -0.01391 -0.01407 -1.70574 D6 0.43504 -0.00037 0.00000 -0.04699 -0.04712 0.38792 D7 -0.01050 0.00004 0.00000 -0.00331 -0.00302 -0.01352 D8 3.13029 -0.00019 0.00000 -0.08723 -0.08655 3.04374 D9 3.09039 0.00039 0.00000 0.10259 0.10230 -3.09050 D10 -0.05201 0.00017 0.00000 0.01867 0.01877 -0.03324 D11 -0.09658 0.00021 0.00000 0.09049 0.09045 -0.00613 D12 -2.24227 -0.00002 0.00000 0.05473 0.05486 -2.18741 D13 2.03093 0.00033 0.00000 0.09317 0.09302 2.12396 D14 -2.25764 0.00004 0.00000 0.04640 0.04617 -2.21148 D15 1.87986 -0.00020 0.00000 0.01063 0.01058 1.89044 D16 -0.13012 0.00015 0.00000 0.04907 0.04874 -0.08138 D17 2.01714 0.00021 0.00000 0.07801 0.07803 2.09517 D18 -0.12854 -0.00003 0.00000 0.04225 0.04244 -0.08610 D19 -2.13852 0.00032 0.00000 0.08068 0.08060 -2.05792 D20 1.49400 0.00001 0.00000 -0.05858 -0.05865 1.43535 D21 -2.74777 -0.00023 0.00000 -0.08423 -0.08423 -2.83200 D22 -0.62976 0.00039 0.00000 -0.02204 -0.02181 -0.65158 D23 -1.64835 -0.00020 0.00000 -0.13738 -0.13747 -1.78582 D24 0.39307 -0.00044 0.00000 -0.16303 -0.16305 0.23002 D25 2.51107 0.00017 0.00000 -0.10084 -0.10063 2.41044 D26 -1.20976 -0.00038 0.00000 0.03387 0.03391 -1.17585 D27 3.03967 0.00015 0.00000 0.10303 0.10291 -3.14061 D28 0.91079 -0.00017 0.00000 0.07339 0.07318 0.98398 D29 2.95756 -0.00010 0.00000 0.05305 0.05287 3.01043 D30 0.92380 0.00042 0.00000 0.12222 0.12187 1.04567 D31 -1.20507 0.00010 0.00000 0.09257 0.09214 -1.11293 D32 0.92329 -0.00008 0.00000 0.06257 0.06266 0.98595 D33 -1.11046 0.00045 0.00000 0.13174 0.13166 -0.97881 D34 3.04385 0.00013 0.00000 0.10209 0.10193 -3.13740 D35 -0.55519 -0.00034 0.00000 -0.11462 -0.11475 -0.66995 D36 1.58801 -0.00018 0.00000 -0.08910 -0.08924 1.49877 D37 -2.68675 -0.00037 0.00000 -0.11364 -0.11356 -2.80031 D38 1.56170 -0.00007 0.00000 -0.07545 -0.07567 1.48603 D39 -2.57828 0.00008 0.00000 -0.04993 -0.05016 -2.62844 D40 -0.56986 -0.00011 0.00000 -0.07447 -0.07448 -0.64433 D41 -2.68664 -0.00054 0.00000 -0.14502 -0.14507 -2.83171 D42 -0.54344 -0.00038 0.00000 -0.11950 -0.11956 -0.66300 D43 1.46498 -0.00058 0.00000 -0.14404 -0.14388 1.32111 Item Value Threshold Converged? Maximum Force 0.002309 0.000450 NO RMS Force 0.000485 0.000300 NO Maximum Displacement 0.290289 0.001800 NO RMS Displacement 0.054000 0.001200 NO Predicted change in Energy=-3.780233D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.646363 1.327087 -0.136155 2 1 0 1.186907 2.192194 -0.483718 3 6 0 1.480762 0.098287 0.158088 4 1 0 2.390540 0.098679 -0.462777 5 1 0 1.860937 0.183033 1.209070 6 6 0 -0.698761 1.320656 -0.040407 7 1 0 -1.298383 2.176730 -0.292461 8 6 0 -1.451197 0.047844 0.331906 9 1 0 -1.447877 -0.090032 1.434936 10 1 0 -2.504477 0.121765 0.067522 11 6 0 -0.741357 -1.160727 -0.336613 12 1 0 -0.852996 -1.107793 -1.429135 13 1 0 -1.252049 -2.083458 -0.092900 14 6 0 0.742334 -1.257583 0.048699 15 1 0 0.860388 -1.806862 0.984121 16 1 0 1.254168 -1.875172 -0.688572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077682 0.000000 3 C 1.514183 2.209686 0.000000 4 H 2.158199 2.414948 1.101440 0.000000 5 H 2.143287 2.712301 1.120839 1.755753 0.000000 6 C 1.348542 2.124111 2.506772 3.348940 3.067154 7 H 2.127995 2.492687 3.499510 4.237388 4.026255 8 C 2.501060 3.496151 2.937540 3.923397 3.428983 9 H 2.976977 3.978929 3.200427 4.286067 3.327737 10 H 3.379656 4.268121 3.986337 4.923712 4.512618 11 C 2.855725 3.870649 2.601472 3.377987 3.311610 12 H 3.138234 3.993110 3.069255 3.593041 3.998973 13 H 3.903543 4.937858 3.505889 4.262274 4.064823 14 C 2.593049 3.518817 1.547781 2.194912 2.161737 15 H 3.335035 4.272425 2.167207 2.840065 2.238612 16 H 3.305912 4.073077 2.159333 2.288758 2.864511 6 7 8 9 10 6 C 0.000000 7 H 1.075148 0.000000 8 C 1.524738 2.223813 0.000000 9 H 2.174362 2.853850 1.111619 0.000000 10 H 2.170161 2.409799 1.088467 1.741000 0.000000 11 C 2.499362 3.383910 1.552879 2.187223 2.217363 12 H 2.801734 3.504068 2.189659 3.097196 2.545424 13 H 3.449185 4.265112 2.182331 2.519202 2.541125 14 C 2.954998 4.009418 2.568254 2.842861 3.527710 15 H 3.641699 4.707331 3.034591 2.911843 3.985231 16 H 3.800969 4.805241 3.472516 3.872604 4.322829 11 12 13 14 15 11 C 0.000000 12 H 1.099486 0.000000 13 H 1.082421 1.701967 0.000000 14 C 1.535964 2.179795 2.163257 0.000000 15 H 2.174261 3.041082 2.387230 1.091172 0.000000 16 H 2.148588 2.361662 2.584441 1.089476 1.719776 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 0.353743 1.430244 -0.154052 2 1 0 0.702524 2.386750 -0.507389 3 6 0 1.425751 0.405464 0.151519 4 1 0 2.317509 0.591698 -0.467556 5 1 0 1.776033 0.575589 1.202538 6 6 0 -0.960587 1.143153 -0.060876 7 1 0 -1.725172 1.852914 -0.320857 8 6 0 -1.431341 -0.256181 0.320021 9 1 0 -1.403168 -0.382229 1.424110 10 1 0 -2.475822 -0.406263 0.053010 11 6 0 -0.481940 -1.294298 -0.337540 12 1 0 -0.598295 -1.273901 -1.430662 13 1 0 -0.789102 -2.301663 -0.087535 14 6 0 0.987790 -1.075682 0.051414 15 1 0 1.214841 -1.581227 0.991377 16 1 0 1.620148 -1.577862 -0.679953 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5997304 4.4977059 2.5200180 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 145.9798141143 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 1\NEW with MOs\Product\product_min_pm6_symbroken.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 -0.002681 0.000176 -0.006630 Ang= -0.82 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.352912882306E-03 A.U. after 12 cycles NFock= 11 Conv=0.63D-08 -V/T= 1.0000 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 -0.013911063 -0.015668497 -0.000303182 2 1 0.003028969 0.003244482 0.001722663 3 6 -0.006135871 0.006969584 0.008949998 4 1 -0.000379382 -0.000615064 -0.003284326 5 1 -0.001484379 0.001948956 -0.003464331 6 6 0.009857054 -0.016800376 0.000693330 7 1 -0.002771919 0.003389272 0.001609275 8 6 0.020905965 0.005964697 -0.001128155 9 1 0.001990998 0.001396660 -0.001364820 10 1 -0.005005820 -0.001471547 -0.005285114 11 6 -0.002874155 0.012179775 0.003336109 12 1 0.001702403 0.005246404 -0.004271521 13 1 -0.005540432 -0.009545827 0.006676855 14 6 -0.001927021 0.010684281 -0.004285429 15 1 -0.001732285 -0.001895940 0.008108320 16 1 0.004276937 -0.005026860 -0.007709671 ------------------------------------------------------------------- Cartesian Forces: Max 0.020905965 RMS 0.006907569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016825930 RMS 0.003991372 Search for a local minimum. Step number 7 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 6 ITU= 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.84488. Iteration 1 RMS(Cart)= 0.04554242 RMS(Int)= 0.00152951 Iteration 2 RMS(Cart)= 0.00179101 RMS(Int)= 0.00007004 Iteration 3 RMS(Cart)= 0.00000189 RMS(Int)= 0.00007001 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03652 0.00357 0.01677 0.00000 0.01677 2.05329 R2 2.86139 -0.01220 -0.02583 0.00000 -0.02590 2.83549 R3 2.54838 -0.01567 -0.02163 0.00000 -0.02172 2.52665 R4 2.08142 0.00154 0.00970 0.00000 0.00970 2.09112 R5 2.11808 -0.00360 -0.01677 0.00000 -0.01677 2.10131 R6 2.92488 -0.00429 -0.00840 0.00000 -0.00837 2.91651 R7 2.03173 0.00387 0.01797 0.00000 0.01797 2.04970 R8 2.88134 -0.01683 -0.04613 0.00000 -0.04616 2.83517 R9 2.10065 -0.00152 -0.00345 0.00000 -0.00345 2.09720 R10 2.05690 0.00603 0.03049 0.00000 0.03049 2.08740 R11 2.93452 -0.01270 -0.02780 0.00000 -0.02775 2.90676 R12 2.07773 0.00432 0.01530 0.00000 0.01530 2.09302 R13 2.04548 0.01225 0.04051 0.00000 0.04051 2.08599 R14 2.90255 -0.00284 0.00214 0.00000 0.00223 2.90479 R15 2.06202 0.00772 0.02829 0.00000 0.02829 2.09031 R16 2.05881 0.01008 0.03000 0.00000 0.03000 2.08881 A1 2.02386 -0.00212 -0.01098 0.00000 -0.01074 2.01312 A2 2.12591 0.00005 0.00578 0.00000 0.00602 2.13193 A3 2.13175 0.00218 0.00606 0.00000 0.00616 2.13791 A4 1.92340 0.00061 -0.00785 0.00000 -0.00778 1.91562 A5 1.88364 -0.00115 -0.00473 0.00000 -0.00475 1.87889 A6 2.02002 -0.00151 -0.00603 0.00000 -0.00592 2.01410 A7 1.82178 0.00065 0.02173 0.00000 0.02169 1.84348 A8 1.93322 -0.00062 -0.02638 0.00000 -0.02635 1.90688 A9 1.86955 0.00229 0.02748 0.00000 0.02743 1.89698 A10 2.13632 0.00039 0.00529 0.00000 0.00545 2.14176 A11 2.11012 0.00102 -0.00110 0.00000 -0.00104 2.10907 A12 2.03387 -0.00133 -0.00176 0.00000 -0.00160 2.03227 A13 1.92235 -0.00127 -0.00958 0.00000 -0.00948 1.91287 A14 1.94070 0.00002 -0.00612 0.00000 -0.00618 1.93452 A15 1.89546 0.00211 0.02910 0.00000 0.02914 1.92460 A16 1.82589 0.00205 0.02536 0.00000 0.02533 1.85121 A17 1.90634 0.00067 0.01524 0.00000 0.01525 1.92159 A18 1.97210 -0.00364 -0.05424 0.00000 -0.05429 1.91782 A19 1.92186 -0.00113 -0.01958 0.00000 -0.01965 1.90221 A20 1.92929 0.00042 -0.01633 0.00000 -0.01638 1.91290 A21 1.96345 -0.00202 0.00967 0.00000 0.00992 1.97336 A22 1.78940 0.00217 0.06529 0.00000 0.06529 1.85469 A23 1.92878 0.00068 -0.01994 0.00000 -0.01997 1.90881 A24 1.92358 0.00028 -0.01540 0.00000 -0.01549 1.90809 A25 2.00793 -0.00248 0.00660 0.00000 0.00684 2.01477 A26 1.90579 0.00038 -0.00624 0.00000 -0.00631 1.89948 A27 1.89681 0.00139 0.00049 0.00000 0.00043 1.89724 A28 1.92976 -0.00043 -0.02254 0.00000 -0.02260 1.90716 A29 1.89631 0.00066 -0.00546 0.00000 -0.00554 1.89077 A30 1.81723 0.00085 0.02987 0.00000 0.02990 1.84713 D1 -0.48230 -0.00224 -0.09095 0.00000 -0.09099 -0.57329 D2 1.49693 -0.00178 -0.07188 0.00000 -0.07192 1.42501 D3 -2.69260 -0.00067 -0.04396 0.00000 -0.04401 -2.73661 D4 2.59822 -0.00026 -0.00719 0.00000 -0.00715 2.59107 D5 -1.70574 0.00019 0.01189 0.00000 0.01191 -1.69382 D6 0.38792 0.00131 0.03981 0.00000 0.03983 0.42775 D7 -0.01352 -0.00018 0.00255 0.00000 0.00252 -0.01100 D8 3.04374 0.00090 0.07313 0.00000 0.07304 3.11678 D9 -3.09050 -0.00221 -0.08643 0.00000 -0.08640 3.10629 D10 -0.03324 -0.00113 -0.01586 0.00000 -0.01587 -0.04911 D11 -0.00613 -0.00066 -0.07642 0.00000 -0.07642 -0.08255 D12 -2.18741 0.00147 -0.04635 0.00000 -0.04637 -2.23378 D13 2.12396 -0.00045 -0.07859 0.00000 -0.07858 2.04538 D14 -2.21148 0.00030 -0.03900 0.00000 -0.03898 -2.25045 D15 1.89044 0.00243 -0.00894 0.00000 -0.00893 1.88151 D16 -0.08138 0.00050 -0.04118 0.00000 -0.04113 -0.12252 D17 2.09517 -0.00140 -0.06593 0.00000 -0.06593 2.02924 D18 -0.08610 0.00072 -0.03586 0.00000 -0.03588 -0.12198 D19 -2.05792 -0.00120 -0.06810 0.00000 -0.06809 -2.12601 D20 1.43535 -0.00056 0.04955 0.00000 0.04956 1.48491 D21 -2.83200 0.00120 0.07116 0.00000 0.07116 -2.76084 D22 -0.65158 -0.00191 0.01843 0.00000 0.01840 -0.63318 D23 -1.78582 0.00053 0.11615 0.00000 0.11616 -1.66966 D24 0.23002 0.00229 0.13776 0.00000 0.13776 0.36778 D25 2.41044 -0.00082 0.08502 0.00000 0.08500 2.49544 D26 -1.17585 0.00196 -0.02865 0.00000 -0.02866 -1.20451 D27 -3.14061 -0.00025 -0.08695 0.00000 -0.08693 3.05564 D28 0.98398 0.00055 -0.06183 0.00000 -0.06181 0.92217 D29 3.01043 0.00184 -0.04467 0.00000 -0.04465 2.96578 D30 1.04567 -0.00036 -0.10297 0.00000 -0.10292 0.94275 D31 -1.11293 0.00043 -0.07785 0.00000 -0.07780 -1.19072 D32 0.98595 0.00103 -0.05294 0.00000 -0.05295 0.93300 D33 -0.97881 -0.00117 -0.11123 0.00000 -0.11122 -1.09003 D34 -3.13740 -0.00038 -0.08612 0.00000 -0.08610 3.05968 D35 -0.66995 0.00169 0.09695 0.00000 0.09697 -0.57297 D36 1.49877 -0.00007 0.07540 0.00000 0.07542 1.57419 D37 -2.80031 0.00109 0.09594 0.00000 0.09593 -2.70438 D38 1.48603 -0.00074 0.06393 0.00000 0.06396 1.55000 D39 -2.62844 -0.00250 0.04238 0.00000 0.04241 -2.58603 D40 -0.64433 -0.00134 0.06293 0.00000 0.06293 -0.58141 D41 -2.83171 0.00240 0.12257 0.00000 0.12258 -2.70914 D42 -0.66300 0.00065 0.10101 0.00000 0.10102 -0.56198 D43 1.32111 0.00180 0.12156 0.00000 0.12154 1.44264 Item Value Threshold Converged? Maximum Force 0.016826 0.000450 NO RMS Force 0.003991 0.000300 NO Maximum Displacement 0.245118 0.001800 NO RMS Displacement 0.045611 0.001200 NO Predicted change in Energy=-8.494593D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.643558 1.309433 -0.144028 2 1 0 1.202490 2.196852 -0.428073 3 6 0 1.474455 0.099680 0.168294 4 1 0 2.383580 0.097276 -0.462574 5 1 0 1.836455 0.200279 1.214863 6 6 0 -0.690449 1.307322 -0.053932 7 1 0 -1.292479 2.188468 -0.247892 8 6 0 -1.434771 0.056607 0.310245 9 1 0 -1.474126 -0.044951 1.414679 10 1 0 -2.484469 0.111025 -0.029345 11 6 0 -0.747506 -1.172107 -0.309406 12 1 0 -0.878396 -1.142030 -1.408815 13 1 0 -1.250546 -2.091662 0.036811 14 6 0 0.750834 -1.255801 0.023447 15 1 0 0.885762 -1.834106 0.956675 16 1 0 1.250908 -1.841640 -0.769346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086554 0.000000 3 C 1.500479 2.197214 0.000000 4 H 2.144405 2.409229 1.106575 0.000000 5 H 2.121275 2.662227 1.111966 1.767413 0.000000 6 C 1.337047 2.124727 2.488894 3.328792 3.036548 7 H 2.128786 2.501481 3.491729 4.234688 3.985319 8 C 2.468884 3.475760 2.913006 3.895986 3.397042 9 H 2.957788 3.947872 3.204454 4.292575 3.325660 10 H 3.351699 4.254801 3.963871 4.887308 4.497377 11 C 2.849640 3.894413 2.604372 3.382084 3.299044 12 H 3.150508 4.054636 3.092737 3.615486 4.006980 13 H 3.897150 4.962344 3.499272 4.271734 4.021241 14 C 2.572932 3.511221 1.543352 2.175521 2.172145 15 H 3.339468 4.273929 2.169709 2.826299 2.260355 16 H 3.269427 4.053175 2.167456 2.266374 2.906782 6 7 8 9 10 6 C 0.000000 7 H 1.084656 0.000000 8 C 1.500309 2.208302 0.000000 9 H 2.144670 2.790215 1.109791 0.000000 10 H 2.156441 2.405073 1.104604 1.769273 0.000000 11 C 2.493209 3.405032 1.538194 2.184245 2.177591 12 H 2.805415 3.551256 2.168283 3.087165 2.460194 13 H 3.446017 4.289794 2.173423 2.477405 2.525624 14 C 2.941578 4.013943 2.565451 2.890006 3.512576 15 H 3.657094 4.730414 3.062277 2.996651 4.014253 16 H 3.767843 4.794007 3.461464 3.927323 4.279433 11 12 13 14 15 11 C 0.000000 12 H 1.107581 0.000000 13 H 1.103856 1.769218 0.000000 14 C 1.537147 2.172259 2.168955 0.000000 15 H 2.169970 3.030967 2.340148 1.106145 0.000000 16 H 2.157192 2.330732 2.640014 1.105351 1.764238 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 0.367228 1.410976 -0.161666 2 1 0 0.739368 2.389064 -0.453993 3 6 0 1.421184 0.393375 0.162529 4 1 0 2.314090 0.565760 -0.467956 5 1 0 1.753618 0.573630 1.208218 6 6 0 -0.939971 1.144718 -0.072039 7 1 0 -1.704609 1.886849 -0.274648 8 6 0 -1.421814 -0.225494 0.303827 9 1 0 -1.442705 -0.322556 1.409168 10 1 0 -2.460631 -0.383870 -0.036651 11 6 0 -0.502755 -1.298892 -0.303779 12 1 0 -0.634527 -1.305659 -1.403472 13 1 0 -0.813873 -2.296791 0.051045 14 6 0 0.981592 -1.080138 0.030406 15 1 0 1.226607 -1.611392 0.969178 16 1 0 1.589871 -1.562306 -0.756558 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6396017 4.5470563 2.5363124 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 146.2413335151 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 Lowest energy guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 1\NEW with MOs\Product\product_min_pm6_symbroken.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000394 0.000024 -0.001074 Ang= -0.13 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 0.002288 -0.000153 0.005556 Ang= 0.69 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.245231628097E-02 A.U. after 8 cycles NFock= 7 Conv=0.67D-08 -V/T= 0.9999 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 -0.000572393 -0.001230683 0.000590072 2 1 0.000364811 0.000360802 0.000143934 3 6 -0.001232978 0.000192899 0.000065869 4 1 0.000339906 0.000046158 -0.000624349 5 1 0.000251859 0.000255732 -0.000072799 6 6 0.000538904 -0.001087290 0.000177695 7 1 -0.000254114 0.000348075 -0.000117971 8 6 0.001212623 -0.000366859 -0.000425367 9 1 0.000462051 0.000194662 -0.000201019 10 1 -0.000867629 -0.000113965 -0.000165940 11 6 0.000415649 0.001373637 0.000642744 12 1 0.000078683 0.000545926 0.000037844 13 1 -0.000661006 -0.000903372 -0.000163296 14 6 -0.000481244 0.001095952 0.000079744 15 1 -0.000209115 0.000301677 0.000435324 16 1 0.000613994 -0.001013352 -0.000402485 ------------------------------------------------------------------- Cartesian Forces: Max 0.001373637 RMS 0.000588783 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001174730 RMS 0.000321243 Search for a local minimum. Step number 8 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 6 8 ITU= 0 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00016 0.00663 0.01251 0.01436 0.01852 Eigenvalues --- 0.02774 0.02944 0.03587 0.04505 0.04722 Eigenvalues --- 0.04966 0.05543 0.05821 0.07806 0.08415 Eigenvalues --- 0.08780 0.09128 0.09907 0.10064 0.11881 Eigenvalues --- 0.12583 0.16006 0.16013 0.19750 0.20289 Eigenvalues --- 0.21895 0.25539 0.26345 0.27342 0.28019 Eigenvalues --- 0.28486 0.28659 0.30843 0.31131 0.31605 Eigenvalues --- 0.31967 0.33086 0.35062 0.35462 0.37763 Eigenvalues --- 0.42954 0.66359 RFO step: Lambda=-5.24212716D-04 EMin= 1.57314429D-04 Quartic linear search produced a step of -0.00043. Iteration 1 RMS(Cart)= 0.09008162 RMS(Int)= 0.00435009 Iteration 2 RMS(Cart)= 0.00536899 RMS(Int)= 0.00110655 Iteration 3 RMS(Cart)= 0.00000818 RMS(Int)= 0.00110652 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00110652 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05329 0.00044 0.00000 0.00238 0.00238 2.05567 R2 2.83549 -0.00109 0.00000 -0.00122 -0.00165 2.83385 R3 2.52665 -0.00068 0.00000 0.00103 0.00140 2.52805 R4 2.09112 0.00064 0.00000 0.00298 0.00298 2.09410 R5 2.10131 0.00004 0.00000 0.00173 0.00173 2.10304 R6 2.91651 -0.00046 0.00000 -0.00214 -0.00306 2.91345 R7 2.04970 0.00044 0.00000 0.00168 0.00168 2.05138 R8 2.83517 -0.00085 0.00000 0.00286 0.00371 2.83889 R9 2.09720 -0.00023 0.00000 -0.00052 -0.00052 2.09668 R10 2.08740 0.00087 0.00000 0.00190 0.00190 2.08930 R11 2.90676 -0.00117 0.00000 -0.00065 -0.00009 2.90667 R12 2.09302 -0.00003 0.00000 -0.00247 -0.00247 2.09056 R13 2.08599 0.00100 0.00000 -0.00046 -0.00046 2.08553 R14 2.90479 -0.00025 0.00000 -0.00296 -0.00335 2.90144 R15 2.09031 0.00018 0.00000 -0.00237 -0.00237 2.08794 R16 2.08881 0.00110 0.00000 0.00031 0.00032 2.08913 A1 2.01312 -0.00022 0.00000 -0.01069 -0.00909 2.00403 A2 2.13193 0.00008 0.00000 -0.00750 -0.00590 2.12603 A3 2.13791 0.00014 0.00000 0.01810 0.01490 2.15280 A4 1.91562 0.00001 0.00000 -0.00823 -0.00674 1.90888 A5 1.87889 -0.00021 0.00000 -0.00257 -0.00095 1.87794 A6 2.01410 -0.00003 0.00000 0.01129 0.00629 2.02039 A7 1.84348 -0.00001 0.00000 -0.00165 -0.00228 1.84120 A8 1.90688 0.00002 0.00000 0.00132 0.00300 1.90987 A9 1.89698 0.00022 0.00000 -0.00123 -0.00007 1.89691 A10 2.14176 0.00000 0.00000 -0.00835 -0.00740 2.13437 A11 2.10907 0.00002 0.00000 0.01615 0.01418 2.12325 A12 2.03227 -0.00002 0.00000 -0.00766 -0.00671 2.02556 A13 1.91287 -0.00018 0.00000 -0.00192 -0.00184 1.91103 A14 1.93452 0.00008 0.00000 -0.00610 -0.00546 1.92906 A15 1.92460 0.00006 0.00000 0.01044 0.00922 1.93381 A16 1.85121 0.00011 0.00000 -0.00200 -0.00217 1.84904 A17 1.92159 -0.00001 0.00000 -0.00006 0.00017 1.92176 A18 1.91782 -0.00007 0.00000 -0.00091 -0.00046 1.91736 A19 1.90221 -0.00016 0.00000 0.00232 0.00303 1.90524 A20 1.91290 -0.00004 0.00000 -0.00181 -0.00089 1.91201 A21 1.97336 0.00002 0.00000 0.00103 -0.00169 1.97167 A22 1.85469 0.00000 0.00001 -0.00166 -0.00206 1.85263 A23 1.90881 0.00005 0.00000 0.00223 0.00277 1.91158 A24 1.90809 0.00012 0.00000 -0.00225 -0.00117 1.90692 A25 2.01477 -0.00016 0.00000 0.00081 -0.00402 2.01074 A26 1.89948 -0.00001 0.00000 0.00269 0.00407 1.90355 A27 1.89724 0.00011 0.00000 -0.00056 0.00099 1.89823 A28 1.90716 0.00000 0.00000 -0.00107 0.00031 1.90747 A29 1.89077 0.00011 0.00000 -0.00046 0.00109 1.89185 A30 1.84713 -0.00004 0.00000 -0.00166 -0.00237 1.84476 D1 -0.57329 -0.00012 -0.00001 -0.15185 -0.15236 -0.72564 D2 1.42501 -0.00023 -0.00001 -0.15940 -0.15898 1.26603 D3 -2.73661 -0.00013 0.00000 -0.15541 -0.15559 -2.89220 D4 2.59107 -0.00009 0.00000 -0.14718 -0.14794 2.44313 D5 -1.69382 -0.00021 0.00000 -0.15473 -0.15457 -1.84839 D6 0.42775 -0.00010 0.00000 -0.15074 -0.15117 0.27657 D7 -0.01100 0.00000 0.00000 -0.00435 -0.00442 -0.01542 D8 3.11678 -0.00001 0.00001 0.00742 0.00729 3.12407 D9 3.10629 -0.00003 -0.00001 -0.00935 -0.00915 3.09714 D10 -0.04911 -0.00004 0.00000 0.00242 0.00256 -0.04655 D11 -0.08255 0.00009 -0.00001 0.19975 0.19953 0.11698 D12 -2.23378 0.00022 0.00000 0.19845 0.19880 -2.03497 D13 2.04538 0.00021 -0.00001 0.19929 0.19892 2.24430 D14 -2.25045 0.00009 0.00000 0.20125 0.20139 -2.04906 D15 1.88151 0.00021 0.00000 0.19995 0.20066 2.08217 D16 -0.12252 0.00021 0.00000 0.20078 0.20078 0.07826 D17 2.02924 -0.00003 -0.00001 0.20316 0.20254 2.23178 D18 -0.12198 0.00009 0.00000 0.20186 0.20181 0.07983 D19 -2.12601 0.00009 -0.00001 0.20269 0.20192 -1.92409 D20 1.48491 -0.00008 0.00000 0.09008 0.08995 1.57486 D21 -2.76084 0.00000 0.00001 0.08287 0.08301 -2.67783 D22 -0.63318 0.00001 0.00000 0.08471 0.08499 -0.54819 D23 -1.66966 -0.00009 0.00001 0.10112 0.10095 -1.56871 D24 0.36778 -0.00001 0.00001 0.09391 0.09401 0.46179 D25 2.49544 0.00000 0.00001 0.09575 0.09599 2.59143 D26 -1.20451 -0.00001 0.00000 -0.02813 -0.02828 -1.23279 D27 3.05564 0.00010 -0.00001 -0.02645 -0.02701 3.02863 D28 0.92217 -0.00004 0.00000 -0.02294 -0.02370 0.89847 D29 2.96578 0.00019 0.00000 -0.03248 -0.03212 2.93366 D30 0.94275 0.00029 -0.00001 -0.03079 -0.03086 0.91190 D31 -1.19072 0.00015 -0.00001 -0.02728 -0.02754 -1.21827 D32 0.93300 0.00010 0.00000 -0.02948 -0.02931 0.90369 D33 -1.09003 0.00020 -0.00001 -0.02779 -0.02805 -1.11808 D34 3.05968 0.00006 -0.00001 -0.02428 -0.02474 3.03494 D35 -0.57297 -0.00003 0.00001 -0.12101 -0.12055 -0.69352 D36 1.57419 -0.00016 0.00001 -0.11772 -0.11784 1.45635 D37 -2.70438 -0.00015 0.00001 -0.12049 -0.11989 -2.82427 D38 1.55000 -0.00018 0.00001 -0.11575 -0.11582 1.43417 D39 -2.58603 -0.00032 0.00000 -0.11246 -0.11312 -2.69915 D40 -0.58141 -0.00030 0.00000 -0.11523 -0.11517 -0.69658 D41 -2.70914 -0.00009 0.00001 -0.11775 -0.11740 -2.82654 D42 -0.56198 -0.00022 0.00001 -0.11445 -0.11469 -0.67667 D43 1.44264 -0.00021 0.00001 -0.11723 -0.11675 1.32590 Item Value Threshold Converged? Maximum Force 0.001175 0.000450 NO RMS Force 0.000321 0.000300 NO Maximum Displacement 0.344485 0.001800 NO RMS Displacement 0.089843 0.001200 NO Predicted change in Energy=-4.195045D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.641632 1.313873 -0.108775 2 1 0 1.195665 2.223492 -0.330102 3 6 0 1.490254 0.096026 0.104558 4 1 0 2.306424 0.080889 -0.644867 5 1 0 1.994195 0.205626 1.090730 6 6 0 -0.692250 1.307778 -0.006798 7 1 0 -1.287011 2.208160 -0.125045 8 6 0 -1.455457 0.045329 0.277041 9 1 0 -1.569561 -0.079751 1.373565 10 1 0 -2.481466 0.112908 -0.129293 11 6 0 -0.735466 -1.174633 -0.322288 12 1 0 -0.818906 -1.140043 -1.424870 13 1 0 -1.248063 -2.098881 -0.004529 14 6 0 0.744694 -1.253188 0.078120 15 1 0 0.829501 -1.731897 1.070305 16 1 0 1.261116 -1.931042 -0.626148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087816 0.000000 3 C 1.499607 2.191306 0.000000 4 H 2.139901 2.433847 1.108152 0.000000 5 H 2.120483 2.593876 1.112881 1.767864 0.000000 6 C 1.337789 2.123035 2.498814 3.302187 3.104238 7 H 2.125954 2.491177 3.496717 4.208120 4.031695 8 C 2.481097 3.484460 2.951192 3.873362 3.547941 9 H 3.004812 3.981693 3.317189 4.373001 3.586334 10 H 3.346114 4.244547 3.978634 4.815676 4.639892 11 C 2.852130 3.908526 2.598192 3.306583 3.369389 12 H 3.144357 4.070673 3.033024 3.444818 4.006570 13 H 3.902397 4.976013 3.511111 4.218508 4.125844 14 C 2.575918 3.529494 1.541732 2.177493 2.171353 15 H 3.271428 4.211926 2.170384 2.899881 2.260736 16 H 3.343786 4.165583 2.166896 2.267352 2.837328 6 7 8 9 10 6 C 0.000000 7 H 1.085546 0.000000 8 C 1.502274 2.206329 0.000000 9 H 2.144834 2.749583 1.109517 0.000000 10 H 2.154997 2.411809 1.105608 1.768409 0.000000 11 C 2.502752 3.433132 1.538144 2.184123 2.177963 12 H 2.831749 3.622034 2.169518 3.085278 2.452043 13 H 3.451704 4.308903 2.172540 2.465641 2.535520 14 C 2.937783 4.018710 2.562495 2.900156 3.509608 15 H 3.565881 4.629529 3.001472 2.928660 3.975531 16 H 3.832648 4.886415 3.478730 3.929231 4.293194 11 12 13 14 15 11 C 0.000000 12 H 1.106276 0.000000 13 H 1.103613 1.766611 0.000000 14 C 1.535373 2.171779 2.166358 0.000000 15 H 2.167714 3.048514 2.367746 1.104892 0.000000 16 H 2.156578 2.364345 2.590475 1.105519 1.761790 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 0.450707 1.390480 -0.138189 2 1 0 0.874784 2.364161 -0.373662 3 6 0 1.458479 0.305847 0.100117 4 1 0 2.273531 0.391080 -0.645822 5 1 0 1.936231 0.501178 1.086070 6 6 0 -0.870084 1.201337 -0.041169 7 1 0 -1.583069 2.008434 -0.177763 8 6 0 -1.452837 -0.149631 0.262329 9 1 0 -1.555346 -0.270438 1.360476 10 1 0 -2.475767 -0.231898 -0.149030 11 6 0 -0.567101 -1.268163 -0.312339 12 1 0 -0.647657 -1.264442 -1.415672 13 1 0 -0.948716 -2.248930 0.019969 14 6 0 0.907151 -1.133927 0.095011 15 1 0 1.051262 -1.579125 1.095919 16 1 0 1.516856 -1.745681 -0.595053 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6452966 4.5303772 2.5157467 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 146.1282724292 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 1\NEW with MOs\Product\product_min_pm6_symbroken.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999548 0.002001 0.002164 0.029910 Ang= 3.44 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.312540820644E-02 A.U. after 13 cycles NFock= 12 Conv=0.16D-08 -V/T= 0.9999 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 -0.002347773 -0.001159175 0.001341780 2 1 0.000152945 0.000248009 -0.000027504 3 6 -0.000415670 0.000438640 0.000041433 4 1 -0.000257852 0.000002095 -0.000622733 5 1 0.000239647 -0.000064805 -0.000512046 6 6 0.001242846 -0.002248442 0.000449566 7 1 -0.000339569 0.000115256 -0.000373240 8 6 0.002406806 0.000720193 -0.000756895 9 1 0.000641503 0.000286001 -0.000051429 10 1 -0.000500664 -0.000173027 -0.000232775 11 6 -0.000231460 0.001857976 0.000606097 12 1 0.000231943 0.000843555 -0.000578599 13 1 -0.000817253 -0.001197351 -0.000064942 14 6 -0.000302793 0.001131091 -0.000193898 15 1 -0.000439193 0.000304711 0.001221828 16 1 0.000736536 -0.001104728 -0.000246642 ------------------------------------------------------------------- Cartesian Forces: Max 0.002406806 RMS 0.000875142 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002684497 RMS 0.000539948 Search for a local minimum. Step number 9 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 DE= -6.73D-04 DEPred=-4.20D-04 R= 1.60D+00 TightC=F SS= 1.41D+00 RLast= 8.28D-01 DXNew= 2.2136D+00 2.4837D+00 Trust test= 1.60D+00 RLast= 8.28D-01 DXMaxT set to 2.21D+00 ITU= 1 0 0 1 1 1 1 1 0 Eigenvalues --- -0.00051 0.00517 0.01233 0.01361 0.01844 Eigenvalues --- 0.02764 0.02915 0.03595 0.04393 0.04707 Eigenvalues --- 0.04933 0.05510 0.05763 0.07791 0.08383 Eigenvalues --- 0.08749 0.09214 0.09835 0.10044 0.11922 Eigenvalues --- 0.12566 0.15964 0.16009 0.19773 0.20115 Eigenvalues --- 0.21841 0.25374 0.26416 0.26890 0.27989 Eigenvalues --- 0.28162 0.28525 0.30386 0.31110 0.31521 Eigenvalues --- 0.31608 0.32300 0.34735 0.35402 0.37150 Eigenvalues --- 0.42438 0.63920 Use linear search instead of GDIIS. RFO step: Lambda=-1.43543042D-03 EMin=-5.09734521D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.09544265 RMS(Int)= 0.01556153 Iteration 2 RMS(Cart)= 0.01562639 RMS(Int)= 0.00170064 Iteration 3 RMS(Cart)= 0.00019281 RMS(Int)= 0.00169179 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00169179 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05567 0.00029 0.00000 0.00244 0.00244 2.05812 R2 2.83385 -0.00089 0.00000 -0.00044 -0.00107 2.83278 R3 2.52805 -0.00237 0.00000 -0.00279 -0.00197 2.52609 R4 2.09410 0.00023 0.00000 0.00386 0.00386 2.09796 R5 2.10304 -0.00035 0.00000 0.00162 0.00162 2.10466 R6 2.91345 -0.00056 0.00000 -0.00490 -0.00650 2.90696 R7 2.05138 0.00032 0.00000 0.00170 0.00170 2.05309 R8 2.83889 -0.00268 0.00000 -0.00642 -0.00486 2.83403 R9 2.09668 -0.00015 0.00000 -0.00041 -0.00041 2.09627 R10 2.08930 0.00054 0.00000 0.00203 0.00203 2.09133 R11 2.90667 -0.00177 0.00000 -0.00698 -0.00615 2.90052 R12 2.09056 0.00059 0.00000 0.00124 0.00124 2.09180 R13 2.08553 0.00136 0.00000 0.00530 0.00530 2.09082 R14 2.90144 -0.00015 0.00000 -0.00280 -0.00366 2.89777 R15 2.08794 0.00093 0.00000 0.00198 0.00198 2.08992 R16 2.08913 0.00118 0.00000 0.00538 0.00538 2.09451 A1 2.00403 -0.00018 0.00000 -0.00741 -0.00522 1.99880 A2 2.12603 -0.00016 0.00000 -0.00658 -0.00440 2.12162 A3 2.15280 0.00034 0.00000 0.01460 0.00995 2.16276 A4 1.90888 0.00020 0.00000 -0.00409 -0.00198 1.90690 A5 1.87794 -0.00003 0.00000 0.00197 0.00471 1.88265 A6 2.02039 -0.00032 0.00000 -0.00057 -0.00824 2.01215 A7 1.84120 0.00001 0.00000 -0.00234 -0.00330 1.83790 A8 1.90987 0.00002 0.00000 0.00503 0.00747 1.91734 A9 1.89691 0.00015 0.00000 -0.00024 0.00166 1.89857 A10 2.13437 0.00005 0.00000 -0.00470 -0.00354 2.13083 A11 2.12325 0.00024 0.00000 0.01238 0.01000 2.13325 A12 2.02556 -0.00029 0.00000 -0.00770 -0.00654 2.01902 A13 1.91103 -0.00028 0.00000 -0.00780 -0.00775 1.90328 A14 1.92906 -0.00008 0.00000 -0.00304 -0.00217 1.92690 A15 1.93381 0.00039 0.00000 0.00711 0.00558 1.93939 A16 1.84904 0.00025 0.00000 0.00110 0.00088 1.84992 A17 1.92176 0.00005 0.00000 -0.00006 0.00025 1.92202 A18 1.91736 -0.00033 0.00000 0.00232 0.00288 1.92024 A19 1.90524 -0.00014 0.00000 0.00225 0.00338 1.90862 A20 1.91201 0.00005 0.00000 0.00192 0.00346 1.91547 A21 1.97167 -0.00021 0.00000 -0.01077 -0.01514 1.95653 A22 1.85263 0.00007 0.00000 -0.00302 -0.00371 1.84892 A23 1.91158 0.00012 0.00000 0.00248 0.00337 1.91496 A24 1.90692 0.00013 0.00000 0.00760 0.00933 1.91625 A25 2.01074 -0.00050 0.00000 -0.01668 -0.02420 1.98654 A26 1.90355 0.00005 0.00000 0.00697 0.00912 1.91267 A27 1.89823 0.00020 0.00000 0.00242 0.00483 1.90306 A28 1.90747 0.00014 0.00000 0.00432 0.00629 1.91376 A29 1.89185 0.00014 0.00000 0.00517 0.00778 1.89963 A30 1.84476 0.00000 0.00000 -0.00102 -0.00219 1.84258 D1 -0.72564 -0.00015 0.00000 -0.15748 -0.15823 -0.88388 D2 1.26603 -0.00005 0.00000 -0.16125 -0.16063 1.10540 D3 -2.89220 -0.00009 0.00000 -0.16044 -0.16043 -3.05263 D4 2.44313 -0.00028 0.00000 -0.18253 -0.18366 2.25947 D5 -1.84839 -0.00018 0.00000 -0.18630 -0.18605 -2.03444 D6 0.27657 -0.00022 0.00000 -0.18548 -0.18586 0.09071 D7 -0.01542 -0.00002 0.00000 -0.00409 -0.00414 -0.01957 D8 3.12407 -0.00021 0.00000 -0.01601 -0.01607 3.10800 D9 3.09714 0.00012 0.00000 0.02268 0.02302 3.12016 D10 -0.04655 -0.00007 0.00000 0.01076 0.01109 -0.03546 D11 0.11698 0.00034 0.00000 0.24846 0.24748 0.36445 D12 -2.03497 0.00048 0.00000 0.24930 0.24954 -1.78543 D13 2.24430 0.00034 0.00000 0.24549 0.24457 2.48887 D14 -2.04906 0.00030 0.00000 0.25024 0.25023 -1.79883 D15 2.08217 0.00044 0.00000 0.25109 0.25229 2.33447 D16 0.07826 0.00030 0.00000 0.24728 0.24733 0.32559 D17 2.23178 0.00020 0.00000 0.25046 0.24923 2.48101 D18 0.07983 0.00033 0.00000 0.25130 0.25129 0.33112 D19 -1.92409 0.00019 0.00000 0.24749 0.24632 -1.67776 D20 1.57486 -0.00001 0.00000 0.08377 0.08354 1.65841 D21 -2.67783 0.00008 0.00000 0.07871 0.07881 -2.59902 D22 -0.54819 -0.00013 0.00000 0.08441 0.08478 -0.46341 D23 -1.56871 -0.00018 0.00000 0.07255 0.07234 -1.49637 D24 0.46179 -0.00009 0.00000 0.06749 0.06760 0.52939 D25 2.59143 -0.00031 0.00000 0.07319 0.07357 2.66500 D26 -1.23279 0.00026 0.00000 -0.00283 -0.00302 -1.23580 D27 3.02863 0.00023 0.00000 -0.00155 -0.00241 3.02622 D28 0.89847 0.00017 0.00000 -0.00532 -0.00649 0.89198 D29 2.93366 0.00032 0.00000 0.00233 0.00288 2.93655 D30 0.91190 0.00029 0.00000 0.00361 0.00349 0.91538 D31 -1.21827 0.00023 0.00000 -0.00016 -0.00059 -1.21886 D32 0.90369 0.00019 0.00000 -0.00033 -0.00003 0.90366 D33 -1.11808 0.00016 0.00000 0.00095 0.00058 -1.11750 D34 3.03494 0.00010 0.00000 -0.00282 -0.00350 3.03144 D35 -0.69352 -0.00004 0.00000 -0.16227 -0.16143 -0.85495 D36 1.45635 -0.00023 0.00000 -0.16175 -0.16201 1.29434 D37 -2.82427 -0.00007 0.00000 -0.15790 -0.15700 -2.98127 D38 1.43417 -0.00028 0.00000 -0.16494 -0.16497 1.26920 D39 -2.69915 -0.00047 0.00000 -0.16442 -0.16554 -2.86469 D40 -0.69658 -0.00031 0.00000 -0.16057 -0.16053 -0.85711 D41 -2.82654 -0.00006 0.00000 -0.16289 -0.16221 -2.98875 D42 -0.67667 -0.00025 0.00000 -0.16237 -0.16279 -0.83945 D43 1.32590 -0.00009 0.00000 -0.15852 -0.15777 1.16812 Item Value Threshold Converged? Maximum Force 0.002684 0.000450 NO RMS Force 0.000540 0.000300 NO Maximum Displacement 0.372019 0.001800 NO RMS Displacement 0.105763 0.001200 NO Predicted change in Energy=-1.409980D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.638927 1.312451 -0.060778 2 1 0 1.187948 2.237569 -0.230759 3 6 0 1.497819 0.087424 0.032705 4 1 0 2.183189 0.053296 -0.840009 5 1 0 2.159185 0.200802 0.921609 6 6 0 -0.692881 1.300133 0.053363 7 1 0 -1.285132 2.209403 0.000134 8 6 0 -1.467390 0.030328 0.245305 9 1 0 -1.644753 -0.125272 1.329221 10 1 0 -2.468652 0.115285 -0.218384 11 6 0 -0.715328 -1.170690 -0.344477 12 1 0 -0.730387 -1.106372 -1.449435 13 1 0 -1.245920 -2.106937 -0.087435 14 6 0 0.734437 -1.242941 0.149876 15 1 0 0.752465 -1.589514 1.199955 16 1 0 1.271773 -2.020319 -0.429284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089110 0.000000 3 C 1.499042 2.188277 0.000000 4 H 2.139490 2.476437 1.110192 0.000000 5 H 2.124155 2.533707 1.113737 1.767946 0.000000 6 C 1.336747 2.120620 2.504048 3.259524 3.177524 7 H 2.123732 2.483995 3.499811 4.169400 4.092300 8 C 2.484773 3.485595 2.973369 3.808565 3.693034 9 H 3.035513 4.005090 3.406163 4.403474 3.839586 10 H 3.333930 4.227879 3.974508 4.693600 4.766946 11 C 2.842619 3.905332 2.573545 3.185137 3.427359 12 H 3.107104 4.043157 2.930322 3.194551 3.959821 13 H 3.904558 4.981865 3.515360 4.122106 4.235395 14 C 2.565838 3.530510 1.538295 2.181510 2.170225 15 H 3.166029 4.108912 2.174890 2.984502 2.293812 16 H 3.412279 4.263337 2.169587 2.302010 2.746960 6 7 8 9 10 6 C 0.000000 7 H 1.086447 0.000000 8 C 1.499704 2.200386 0.000000 9 H 2.136738 2.710444 1.109298 0.000000 10 H 2.151992 2.415326 1.106684 1.769677 0.000000 11 C 2.502747 3.445064 1.534889 2.181283 2.178021 12 H 2.837442 3.661060 2.169655 3.085377 2.455503 13 H 3.454533 4.317406 2.174319 2.468396 2.539782 14 C 2.917837 4.002469 2.545263 2.881073 3.498595 15 H 3.428375 4.474723 2.909124 2.812004 3.910706 16 H 3.888215 4.961120 3.487584 3.897392 4.312315 11 12 13 14 15 11 C 0.000000 12 H 1.106930 0.000000 13 H 1.106416 1.766903 0.000000 14 C 1.533435 2.173052 2.173618 0.000000 15 H 2.171428 3.074336 2.432826 1.105941 0.000000 16 H 2.162784 2.425830 2.542271 1.108365 1.763433 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 0.490744 1.375842 -0.107754 2 1 0 0.938687 2.349786 -0.299952 3 6 0 1.475555 0.253752 0.027113 4 1 0 2.169778 0.269768 -0.839101 5 1 0 2.111452 0.462340 0.917358 6 6 0 -0.833118 1.222958 -0.003310 7 1 0 -1.519267 2.061156 -0.086923 8 6 0 -1.468329 -0.117266 0.218987 9 1 0 -1.639319 -0.261157 1.305542 10 1 0 -2.467971 -0.153725 -0.254442 11 6 0 -0.585103 -1.245870 -0.330600 12 1 0 -0.595350 -1.214048 -1.437026 13 1 0 -1.014444 -2.226484 -0.050923 14 6 0 0.858717 -1.147515 0.176485 15 1 0 0.902897 -1.461028 1.236137 16 1 0 1.482736 -1.878008 -0.376193 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6802992 4.5307251 2.5231425 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 146.2391931081 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 1\NEW with MOs\Product\product_min_pm6_symbroken.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999885 0.002275 0.002449 0.014766 Ang= 1.73 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.447693717877E-02 A.U. after 13 cycles NFock= 12 Conv=0.23D-08 -V/T= 0.9998 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 -0.000791428 -0.000114861 0.000042280 2 1 0.000089812 0.000142221 0.000665551 3 6 0.001720486 0.000856929 0.001025818 4 1 -0.001302342 0.000037461 -0.000289915 5 1 0.000028236 -0.000401359 -0.000971851 6 6 0.000602270 -0.000575214 -0.001189388 7 1 -0.000163305 0.000347624 0.000172121 8 6 0.000497437 0.000833338 0.000700930 9 1 0.000032094 -0.000165144 0.000426633 10 1 -0.000193873 -0.000267087 -0.000159469 11 6 -0.001000061 -0.001039042 -0.000414369 12 1 0.000487818 0.000684986 -0.000303805 13 1 0.000280086 -0.000035591 -0.000054459 14 6 0.000504932 -0.001218838 -0.000955160 15 1 -0.000838355 0.000957111 0.000631530 16 1 0.000046192 -0.000042534 0.000673553 ------------------------------------------------------------------- Cartesian Forces: Max 0.001720486 RMS 0.000662575 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000799752 RMS 0.000259695 Search for a local minimum. Step number 10 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 9 10 DE= -1.35D-03 DEPred=-1.41D-03 R= 9.59D-01 TightC=F SS= 1.41D+00 RLast= 1.00D+00 DXNew= 3.7228D+00 3.0146D+00 Trust test= 9.59D-01 RLast= 1.00D+00 DXMaxT set to 3.00D+00 ITU= 1 1 0 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00364 0.00092 0.00764 0.01240 0.01838 Eigenvalues --- 0.02195 0.02870 0.03550 0.04143 0.04719 Eigenvalues --- 0.04915 0.05473 0.05663 0.07691 0.07923 Eigenvalues --- 0.08525 0.09029 0.09481 0.09960 0.11874 Eigenvalues --- 0.12428 0.15941 0.15979 0.18415 0.19682 Eigenvalues --- 0.21065 0.21840 0.25682 0.26538 0.27840 Eigenvalues --- 0.28049 0.28551 0.29890 0.31011 0.31226 Eigenvalues --- 0.31616 0.32397 0.34778 0.35438 0.36875 Eigenvalues --- 0.41363 0.61692 RFO step: Lambda=-4.09960568D-03 EMin=-3.63559842D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.07790399 RMS(Int)= 0.02105025 Iteration 2 RMS(Cart)= 0.01473355 RMS(Int)= 0.00235143 Iteration 3 RMS(Cart)= 0.00034870 RMS(Int)= 0.00231838 Iteration 4 RMS(Cart)= 0.00000028 RMS(Int)= 0.00231838 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05812 0.00006 0.00000 -0.00274 -0.00274 2.05538 R2 2.83278 0.00004 0.00000 0.02461 0.02503 2.85781 R3 2.52609 -0.00057 0.00000 0.02337 0.02456 2.55065 R4 2.09796 -0.00058 0.00000 -0.04042 -0.04042 2.05754 R5 2.10466 -0.00080 0.00000 -0.03589 -0.03589 2.06877 R6 2.90696 0.00051 0.00000 0.04660 0.04575 2.95270 R7 2.05309 0.00037 0.00000 0.01024 0.01024 2.06333 R8 2.83403 -0.00010 0.00000 0.07759 0.07850 2.91253 R9 2.09627 0.00043 0.00000 0.02450 0.02450 2.12077 R10 2.09133 0.00022 0.00000 -0.00507 -0.00507 2.08626 R11 2.90052 0.00027 0.00000 0.08156 0.08083 2.98135 R12 2.09180 0.00034 0.00000 -0.01265 -0.01265 2.07914 R13 2.09082 -0.00012 0.00000 -0.07042 -0.07042 2.02040 R14 2.89777 0.00008 0.00000 -0.00022 -0.00099 2.89678 R15 2.08992 0.00029 0.00000 -0.02501 -0.02501 2.06492 R16 2.09451 -0.00030 0.00000 -0.07501 -0.07501 2.01950 A1 1.99880 -0.00004 0.00000 -0.00094 -0.00735 1.99146 A2 2.12162 -0.00003 0.00000 0.00262 -0.00416 2.11747 A3 2.16276 0.00007 0.00000 -0.00195 -0.00190 2.16085 A4 1.90690 -0.00003 0.00000 -0.06026 -0.06234 1.84456 A5 1.88265 0.00020 0.00000 0.06722 0.06639 1.94903 A6 2.01215 -0.00015 0.00000 -0.00351 -0.00294 2.00921 A7 1.83790 0.00017 0.00000 0.03817 0.03969 1.87758 A8 1.91734 -0.00011 0.00000 -0.03894 -0.04206 1.87528 A9 1.89857 -0.00004 0.00000 0.00413 0.00307 1.90164 A10 2.13083 -0.00009 0.00000 -0.01276 -0.02422 2.10661 A11 2.13325 0.00012 0.00000 0.00186 -0.00262 2.13063 A12 2.01902 -0.00003 0.00000 0.01389 0.00141 2.02044 A13 1.90328 0.00009 0.00000 0.06078 0.06015 1.96344 A14 1.92690 0.00009 0.00000 0.00315 0.00159 1.92849 A15 1.93939 0.00009 0.00000 -0.00004 0.00271 1.94210 A16 1.84992 0.00007 0.00000 -0.01971 -0.02009 1.82983 A17 1.92202 -0.00006 0.00000 -0.00911 -0.01126 1.91075 A18 1.92024 -0.00028 0.00000 -0.03506 -0.03572 1.88451 A19 1.90862 0.00012 0.00000 0.04456 0.04382 1.95244 A20 1.91547 0.00019 0.00000 0.01084 0.00824 1.92371 A21 1.95653 -0.00033 0.00000 -0.02877 -0.02935 1.92717 A22 1.84892 0.00017 0.00000 0.06231 0.06073 1.90965 A23 1.91496 -0.00008 0.00000 -0.02477 -0.02354 1.89142 A24 1.91625 -0.00004 0.00000 -0.05871 -0.05955 1.85670 A25 1.98654 0.00005 0.00000 0.03185 0.03133 2.01787 A26 1.91267 -0.00014 0.00000 -0.03794 -0.03836 1.87430 A27 1.90306 0.00004 0.00000 0.01639 0.01534 1.91840 A28 1.91376 -0.00016 0.00000 -0.06928 -0.06936 1.84440 A29 1.89963 0.00001 0.00000 0.01733 0.01622 1.91585 A30 1.84258 0.00022 0.00000 0.04382 0.04465 1.88723 D1 -0.88388 -0.00050 0.00000 -0.34763 -0.34573 -1.22960 D2 1.10540 -0.00022 0.00000 -0.29807 -0.29842 0.80698 D3 -3.05263 -0.00022 0.00000 -0.24431 -0.24339 2.98716 D4 2.25947 -0.00035 0.00000 -0.17499 -0.17382 2.08564 D5 -2.03444 -0.00006 0.00000 -0.12543 -0.12652 -2.16096 D6 0.09071 -0.00006 0.00000 -0.07167 -0.07149 0.01922 D7 -0.01957 0.00003 0.00000 -0.00420 -0.00200 -0.02156 D8 3.10800 0.00029 0.00000 0.26383 0.26299 -2.91220 D9 3.12016 -0.00013 0.00000 -0.18854 -0.18582 2.93433 D10 -0.03546 0.00012 0.00000 0.07950 0.07916 0.04370 D11 0.36445 0.00014 0.00000 0.04785 0.04821 0.41266 D12 -1.78543 0.00043 0.00000 0.14441 0.14461 -1.64082 D13 2.48887 0.00022 0.00000 0.10376 0.10437 2.59324 D14 -1.79883 0.00039 0.00000 0.16279 0.16233 -1.63650 D15 2.33447 0.00068 0.00000 0.25934 0.25873 2.59320 D16 0.32559 0.00047 0.00000 0.21869 0.21849 0.54408 D17 2.48101 0.00027 0.00000 0.13603 0.13633 2.61734 D18 0.33112 0.00056 0.00000 0.23259 0.23274 0.56385 D19 -1.67776 0.00035 0.00000 0.19194 0.19250 -1.48527 D20 1.65841 -0.00020 0.00000 -0.01312 -0.01259 1.64582 D21 -2.59902 -0.00001 0.00000 0.00029 0.00008 -2.59894 D22 -0.46341 -0.00024 0.00000 -0.04216 -0.04221 -0.50561 D23 -1.49637 0.00004 0.00000 0.23867 0.23997 -1.25640 D24 0.52939 0.00023 0.00000 0.25207 0.25264 0.78203 D25 2.66500 -0.00001 0.00000 0.20962 0.21035 2.87535 D26 -1.23580 0.00034 0.00000 0.01203 0.01289 -1.22291 D27 3.02622 -0.00004 0.00000 -0.09437 -0.09477 2.93145 D28 0.89198 0.00011 0.00000 -0.00751 -0.00687 0.88511 D29 2.93655 0.00021 0.00000 -0.05832 -0.05753 2.87901 D30 0.91538 -0.00017 0.00000 -0.16472 -0.16519 0.75019 D31 -1.21886 -0.00003 0.00000 -0.07786 -0.07729 -1.29615 D32 0.90366 0.00032 0.00000 -0.00825 -0.00738 0.89628 D33 -1.11750 -0.00006 0.00000 -0.11464 -0.11504 -1.23254 D34 3.03144 0.00008 0.00000 -0.02778 -0.02714 3.00430 D35 -0.85495 -0.00003 0.00000 -0.00524 -0.00490 -0.85985 D36 1.29434 -0.00030 0.00000 -0.08471 -0.08411 1.21023 D37 -2.98127 -0.00013 0.00000 -0.06049 -0.06048 -3.04175 D38 1.26920 -0.00015 0.00000 0.01478 0.01501 1.28421 D39 -2.86469 -0.00042 0.00000 -0.06469 -0.06420 -2.92889 D40 -0.85711 -0.00025 0.00000 -0.04047 -0.04057 -0.89768 D41 -2.98875 -0.00001 0.00000 0.04206 0.04160 -2.94715 D42 -0.83945 -0.00029 0.00000 -0.03741 -0.03761 -0.87706 D43 1.16812 -0.00011 0.00000 -0.01319 -0.01398 1.15414 Item Value Threshold Converged? Maximum Force 0.000800 0.000450 NO RMS Force 0.000260 0.000300 YES Maximum Displacement 0.382704 0.001800 NO RMS Displacement 0.087524 0.001200 NO Predicted change in Energy=-3.304194D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.661028 1.340705 -0.080292 2 1 0 1.222763 2.270624 -0.028241 3 6 0 1.517292 0.096704 -0.001006 4 1 0 2.062373 0.054031 -0.942577 5 1 0 2.254816 0.164276 0.805195 6 6 0 -0.686874 1.330344 -0.010533 7 1 0 -1.245439 2.259324 0.120521 8 6 0 -1.484762 0.031300 0.215947 9 1 0 -1.721664 -0.143870 1.298842 10 1 0 -2.467967 0.089655 -0.282769 11 6 0 -0.718209 -1.219766 -0.363921 12 1 0 -0.699019 -1.214885 -1.463978 13 1 0 -1.173641 -2.124022 -0.020431 14 6 0 0.727775 -1.243797 0.144382 15 1 0 0.661931 -1.469948 1.211402 16 1 0 1.264901 -2.036029 -0.330937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087661 0.000000 3 C 1.512288 2.193951 0.000000 4 H 2.088739 2.540519 1.088802 0.000000 5 H 2.169846 2.489267 1.094746 1.761788 0.000000 6 C 1.349746 2.128651 2.525927 3.171126 3.267823 7 H 2.125747 2.472707 3.510609 4.115229 4.136398 8 C 2.531149 3.522059 3.010594 3.731603 3.788052 9 H 3.127810 4.032442 3.498330 4.402506 4.018834 10 H 3.375905 4.294520 3.995214 4.578274 4.847052 11 C 2.922114 4.007852 2.619593 3.112722 3.481563 12 H 3.208637 4.231237 2.961855 3.083390 3.971948 13 H 3.920960 5.005570 3.489000 4.008249 4.203842 14 C 2.595108 3.553304 1.562504 2.155688 2.179724 15 H 3.093258 3.980343 2.157770 2.987202 2.317968 16 H 3.439450 4.317483 2.172810 2.319141 2.666846 6 7 8 9 10 6 C 0.000000 7 H 1.091866 0.000000 8 C 1.541245 2.242871 0.000000 9 H 2.226783 2.718561 1.122261 0.000000 10 H 2.187628 2.522832 1.103999 1.764369 0.000000 11 C 2.574670 3.552002 1.577661 2.220192 2.186966 12 H 2.931014 3.857374 2.234393 3.134653 2.495246 13 H 3.488508 4.386199 2.190453 2.441682 2.577687 14 C 2.941333 4.020696 2.554666 2.922733 3.489029 15 H 3.339766 4.328458 2.802315 2.729038 3.802785 16 H 3.904427 4.995565 3.483328 3.893072 4.295947 11 12 13 14 15 11 C 0.000000 12 H 1.100235 0.000000 13 H 1.069151 1.770769 0.000000 14 C 1.532912 2.150209 2.101748 0.000000 15 H 2.109269 3.012457 2.305331 1.092708 0.000000 16 H 2.144784 2.411440 2.459806 1.068673 1.750094 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 0.981852 1.124363 -0.112591 2 1 0 1.765812 1.877796 -0.085176 3 6 0 1.485751 -0.296018 0.012382 4 1 0 2.000648 -0.509065 -0.923022 5 1 0 2.215868 -0.396202 0.821924 6 6 0 -0.322474 1.466458 -0.053279 7 1 0 -0.620596 2.512304 0.044203 8 6 0 -1.430217 0.427030 0.207356 9 1 0 -1.704012 0.354391 1.293280 10 1 0 -2.364757 0.722447 -0.300756 11 6 0 -1.015070 -0.998157 -0.326975 12 1 0 -0.995744 -1.033927 -1.426459 13 1 0 -1.689539 -1.741647 0.040990 14 6 0 0.375292 -1.380249 0.193332 15 1 0 0.253441 -1.547004 1.266344 16 1 0 0.688071 -2.299652 -0.252683 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5439494 4.4722706 2.4623325 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 145.5832005092 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 1\NEW with MOs\Product\product_min_pm6_symbroken.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.982831 0.005119 0.001210 0.184432 Ang= 21.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.531881455859E-02 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 1.0003 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 -0.015917279 -0.009868348 0.018554866 2 1 -0.000177680 0.000224423 -0.007161733 3 6 -0.021426195 -0.004331981 -0.011818903 4 1 0.009519336 -0.001487494 -0.008955713 5 1 0.001555785 0.002624823 0.003763323 6 6 0.006189058 -0.021841866 0.021992141 7 1 -0.001384881 -0.004716971 -0.007964386 8 6 0.016443141 -0.000303250 -0.018121839 9 1 0.007142421 0.005743483 -0.008706989 10 1 0.000587731 0.002134006 -0.000583680 11 6 0.004352555 0.032775301 0.005809801 12 1 -0.005255928 0.003027792 -0.001203726 13 1 -0.013739225 -0.013904631 0.001503866 14 6 -0.002189832 0.025727508 0.010484782 15 1 0.003930914 -0.003465256 0.009790215 16 1 0.010370078 -0.012337538 -0.007382025 ------------------------------------------------------------------- Cartesian Forces: Max 0.032775301 RMS 0.011341943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033239452 RMS 0.006789250 Search for a local minimum. Step number 11 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 10 DE= 9.80D-03 DEPred=-3.30D-03 R=-2.96D+00 Trust test=-2.96D+00 RLast= 1.02D+00 DXMaxT set to 1.50D+00 ITU= -1 1 1 0 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.93281. Iteration 1 RMS(Cart)= 0.07345730 RMS(Int)= 0.01651319 Iteration 2 RMS(Cart)= 0.01190577 RMS(Int)= 0.00028745 Iteration 3 RMS(Cart)= 0.00022146 RMS(Int)= 0.00014475 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00014475 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05538 -0.00024 0.00255 0.00000 0.00255 2.05794 R2 2.85781 -0.00984 -0.02335 0.00000 -0.02337 2.83444 R3 2.55065 -0.01994 -0.02291 0.00000 -0.02299 2.52766 R4 2.05754 0.01257 0.03771 0.00000 0.03771 2.09524 R5 2.06877 0.00398 0.03348 0.00000 0.03348 2.10225 R6 2.95270 -0.01286 -0.04267 0.00000 -0.04262 2.91008 R7 2.06333 -0.00426 -0.00955 0.00000 -0.00955 2.05378 R8 2.91253 -0.03324 -0.07323 0.00000 -0.07328 2.83925 R9 2.12077 -0.01081 -0.02285 0.00000 -0.02285 2.09792 R10 2.08626 -0.00015 0.00473 0.00000 0.00473 2.09099 R11 2.98135 -0.02477 -0.07540 0.00000 -0.07535 2.90600 R12 2.07914 0.00113 0.01180 0.00000 0.01180 2.09095 R13 2.02040 0.01810 0.06569 0.00000 0.06569 2.08609 R14 2.89678 0.00735 0.00092 0.00000 0.00097 2.89775 R15 2.06492 0.01004 0.02333 0.00000 0.02333 2.08824 R16 2.01950 0.01764 0.06997 0.00000 0.06997 2.08947 A1 1.99146 -0.00102 0.00685 0.00000 0.00727 1.99872 A2 2.11747 -0.00111 0.00388 0.00000 0.00429 2.12176 A3 2.16085 0.00295 0.00178 0.00000 0.00177 2.16262 A4 1.84456 0.00324 0.05815 0.00000 0.05829 1.90285 A5 1.94903 -0.00188 -0.06193 0.00000 -0.06188 1.88715 A6 2.00921 -0.00298 0.00274 0.00000 0.00272 2.01192 A7 1.87758 -0.00118 -0.03702 0.00000 -0.03712 1.84047 A8 1.87528 0.00211 0.03923 0.00000 0.03942 1.91470 A9 1.90164 0.00098 -0.00287 0.00000 -0.00280 1.89884 A10 2.10661 0.00105 0.02259 0.00000 0.02334 2.12995 A11 2.13063 0.00421 0.00244 0.00000 0.00272 2.13336 A12 2.02044 -0.00380 -0.00132 0.00000 -0.00057 2.01987 A13 1.96344 -0.00484 -0.05611 0.00000 -0.05608 1.90736 A14 1.92849 -0.00162 -0.00149 0.00000 -0.00139 1.92710 A15 1.94210 0.00302 -0.00253 0.00000 -0.00270 1.93940 A16 1.82983 0.00205 0.01874 0.00000 0.01877 1.84859 A17 1.91075 0.00107 0.01051 0.00000 0.01064 1.92140 A18 1.88451 0.00043 0.03332 0.00000 0.03336 1.91788 A19 1.95244 -0.00428 -0.04087 0.00000 -0.04083 1.91161 A20 1.92371 -0.00255 -0.00768 0.00000 -0.00753 1.91618 A21 1.92717 0.00148 0.02738 0.00000 0.02743 1.95460 A22 1.90965 -0.00068 -0.05665 0.00000 -0.05655 1.85310 A23 1.89142 0.00277 0.02196 0.00000 0.02188 1.91329 A24 1.85670 0.00374 0.05555 0.00000 0.05561 1.91231 A25 2.01787 -0.00801 -0.02923 0.00000 -0.02921 1.98867 A26 1.87430 0.00143 0.03579 0.00000 0.03582 1.91012 A27 1.91840 0.00073 -0.01431 0.00000 -0.01424 1.90416 A28 1.84440 0.00524 0.06470 0.00000 0.06471 1.90911 A29 1.91585 0.00310 -0.01513 0.00000 -0.01506 1.90079 A30 1.88723 -0.00216 -0.04165 0.00000 -0.04171 1.84552 D1 -1.22960 0.00279 0.32250 0.00000 0.32240 -0.90721 D2 0.80698 0.00232 0.27837 0.00000 0.27841 1.08539 D3 2.98716 -0.00035 0.22704 0.00000 0.22699 -3.06903 D4 2.08564 -0.00230 0.16214 0.00000 0.16207 2.24771 D5 -2.16096 -0.00277 0.11802 0.00000 0.11808 -2.04288 D6 0.01922 -0.00544 0.06668 0.00000 0.06666 0.08589 D7 -0.02156 -0.00090 0.00186 0.00000 0.00175 -0.01982 D8 -2.91220 -0.00742 -0.24532 0.00000 -0.24530 3.12569 D9 2.93433 0.00459 0.17334 0.00000 0.17321 3.10755 D10 0.04370 -0.00193 -0.07384 0.00000 -0.07383 -0.03013 D11 0.41266 0.00392 -0.04497 0.00000 -0.04498 0.36768 D12 -1.64082 0.00114 -0.13490 0.00000 -0.13490 -1.77572 D13 2.59324 0.00250 -0.09736 0.00000 -0.09739 2.49585 D14 -1.63650 0.00017 -0.15142 0.00000 -0.15139 -1.78789 D15 2.59320 -0.00261 -0.24135 0.00000 -0.24131 2.35189 D16 0.54408 -0.00124 -0.20381 0.00000 -0.20380 0.34027 D17 2.61734 -0.00009 -0.12717 0.00000 -0.12718 2.49015 D18 0.56385 -0.00287 -0.21710 0.00000 -0.21711 0.34675 D19 -1.48527 -0.00150 -0.17956 0.00000 -0.17960 -1.66487 D20 1.64582 0.00364 0.01174 0.00000 0.01173 1.65755 D21 -2.59894 0.00211 -0.00008 0.00000 -0.00004 -2.59898 D22 -0.50561 0.00355 0.03937 0.00000 0.03940 -0.46622 D23 -1.25640 -0.00316 -0.22385 0.00000 -0.22396 -1.48036 D24 0.78203 -0.00470 -0.23567 0.00000 -0.23573 0.54630 D25 2.87535 -0.00326 -0.19622 0.00000 -0.19630 2.67906 D26 -1.22291 -0.00324 -0.01203 0.00000 -0.01209 -1.23500 D27 2.93145 0.00235 0.08840 0.00000 0.08842 3.01987 D28 0.88511 -0.00158 0.00640 0.00000 0.00635 0.89147 D29 2.87901 0.00008 0.05367 0.00000 0.05362 2.93263 D30 0.75019 0.00567 0.15409 0.00000 0.15413 0.90432 D31 -1.29615 0.00174 0.07210 0.00000 0.07206 -1.22409 D32 0.89628 -0.00311 0.00688 0.00000 0.00683 0.90311 D33 -1.23254 0.00249 0.10731 0.00000 0.10734 -1.12521 D34 3.00430 -0.00144 0.02531 0.00000 0.02527 3.02957 D35 -0.85985 -0.00070 0.00457 0.00000 0.00455 -0.85530 D36 1.21023 0.00010 0.07846 0.00000 0.07842 1.28865 D37 -3.04175 0.00192 0.05642 0.00000 0.05642 -2.98533 D38 1.28421 -0.00325 -0.01400 0.00000 -0.01402 1.27019 D39 -2.92889 -0.00245 0.05989 0.00000 0.05985 -2.86903 D40 -0.89768 -0.00063 0.03785 0.00000 0.03785 -0.85983 D41 -2.94715 -0.00067 -0.03880 0.00000 -0.03878 -2.98593 D42 -0.87706 0.00012 0.03508 0.00000 0.03510 -0.84197 D43 1.15414 0.00195 0.01304 0.00000 0.01309 1.16724 Item Value Threshold Converged? Maximum Force 0.033239 0.000450 NO RMS Force 0.006789 0.000300 NO Maximum Displacement 0.357437 0.001800 NO RMS Displacement 0.081586 0.001200 NO Predicted change in Energy=-2.730027D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.640492 1.314210 -0.062157 2 1 0 1.191175 2.240817 -0.217389 3 6 0 1.499140 0.087860 0.030279 4 1 0 2.175279 0.053024 -0.847765 5 1 0 2.166120 0.198151 0.913763 6 6 0 -0.692389 1.302034 0.049199 7 1 0 -1.282691 2.213642 0.008279 8 6 0 -1.468710 0.030432 0.243506 9 1 0 -1.650023 -0.126430 1.327478 10 1 0 -2.468831 0.113764 -0.222504 11 6 0 -0.715756 -1.173974 -0.345776 12 1 0 -0.728562 -1.113665 -1.450538 13 1 0 -1.241307 -2.108432 -0.082705 14 6 0 0.733857 -1.243150 0.149431 15 1 0 0.746346 -1.581725 1.201262 16 1 0 1.271163 -2.021910 -0.422761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089013 0.000000 3 C 1.499919 2.188928 0.000000 4 H 2.136198 2.480378 1.108755 0.000000 5 H 2.127334 2.530318 1.112461 1.767520 0.000000 6 C 1.337581 2.121366 2.505470 3.253935 3.183882 7 H 2.124282 2.484286 3.501145 4.166370 4.095901 8 C 2.488021 3.489013 2.976054 3.803950 3.699914 9 H 3.041872 4.007852 3.412605 4.404182 3.852202 10 H 3.336866 4.233205 3.976099 4.686405 4.772944 11 C 2.847966 3.913268 2.576705 3.180503 3.431381 12 H 3.113919 4.056920 2.932429 3.186972 3.961056 13 H 3.905902 4.985085 3.513761 4.114641 4.233655 14 C 2.567796 3.532948 1.539949 2.179946 2.170929 15 H 3.161309 4.101496 2.173802 2.985425 2.294858 16 H 3.414305 4.268421 2.169873 2.302912 2.741517 6 7 8 9 10 6 C 0.000000 7 H 1.086811 0.000000 8 C 1.502465 2.203710 0.000000 9 H 2.142794 2.711301 1.110169 0.000000 10 H 2.154427 2.422741 1.106504 1.769345 0.000000 11 C 2.507423 3.452928 1.537787 2.184029 2.178701 12 H 2.843611 3.675075 2.174065 3.088866 2.458289 13 H 3.456876 4.323229 2.175515 2.466576 2.542540 14 C 2.919278 4.004472 2.546009 2.884049 3.498108 15 H 3.422466 4.465984 2.902210 2.806492 3.903736 16 H 3.889330 4.964662 3.487538 3.897372 4.311468 11 12 13 14 15 11 C 0.000000 12 H 1.106481 0.000000 13 H 1.103912 1.767324 0.000000 14 C 1.533425 2.171482 2.168841 0.000000 15 H 2.167333 3.070257 2.424203 1.105051 0.000000 16 H 2.161659 2.424899 2.536855 1.105698 1.762568 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 0.512670 1.370104 -0.108020 2 1 0 0.976594 2.339228 -0.285560 3 6 0 1.480377 0.231995 0.026171 4 1 0 2.165846 0.235743 -0.845296 5 1 0 2.125107 0.428430 0.911217 6 6 0 -0.814412 1.237107 -0.006592 7 1 0 -1.486279 2.088357 -0.078196 8 6 0 -1.471389 -0.095282 0.218177 9 1 0 -1.648534 -0.238056 1.304782 10 1 0 -2.470071 -0.118362 -0.257693 11 6 0 -0.603923 -1.240383 -0.330489 12 1 0 -0.610880 -1.212342 -1.436592 13 1 0 -1.043209 -2.211978 -0.044740 14 6 0 0.840674 -1.160589 0.177609 15 1 0 0.873674 -1.467086 1.238793 16 1 0 1.453773 -1.901638 -0.367849 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6686806 4.5285460 2.5187767 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 146.1903409050 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 Lowest energy guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 1\NEW with MOs\Product\product_min_pm6_symbroken.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 0.000315 0.000153 0.007568 Ang= 0.87 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.984201 -0.004788 -0.001079 -0.176989 Ang= -20.40 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.452871888632E-02 A.U. after 9 cycles NFock= 8 Conv=0.40D-08 -V/T= 0.9998 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 -0.001846980 -0.000712708 0.001340697 2 1 0.000016538 0.000039819 0.000146589 3 6 0.000133335 0.000440734 0.000059107 4 1 -0.000548403 -0.000052158 -0.000768456 5 1 0.000072534 -0.000190163 -0.000665405 6 6 0.000883924 -0.002088579 0.000327614 7 1 -0.000186060 -0.000114479 -0.000338710 8 6 0.001803963 0.000815049 -0.000681384 9 1 0.000509641 0.000241617 -0.000252806 10 1 -0.000124759 -0.000099491 -0.000186588 11 6 -0.000665887 0.001315976 0.000223447 12 1 0.000090779 0.000864326 -0.000324460 13 1 -0.000655372 -0.000876085 -0.000048924 14 6 0.000332623 0.000575949 -0.000080705 15 1 -0.000499574 0.000620597 0.001175194 16 1 0.000683697 -0.000780405 0.000074791 ------------------------------------------------------------------- Cartesian Forces: Max 0.002088579 RMS 0.000727497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002569150 RMS 0.000493234 Search for a local minimum. Step number 12 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 10 12 ITU= 0 -1 1 1 0 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00060 0.00576 0.01224 0.01549 0.01839 Eigenvalues --- 0.02858 0.03152 0.03780 0.04489 0.04723 Eigenvalues --- 0.04936 0.05489 0.05791 0.07685 0.08324 Eigenvalues --- 0.08644 0.09312 0.09641 0.09974 0.11879 Eigenvalues --- 0.12451 0.15973 0.16030 0.19443 0.19694 Eigenvalues --- 0.21830 0.24362 0.26541 0.27470 0.28022 Eigenvalues --- 0.28141 0.28617 0.31021 0.31130 0.31510 Eigenvalues --- 0.32035 0.32873 0.34801 0.35448 0.39213 Eigenvalues --- 0.42291 0.66019 RFO step: Lambda=-1.16514665D-03 EMin= 5.96864595D-04 Quartic linear search produced a step of -0.00062. Iteration 1 RMS(Cart)= 0.08079506 RMS(Int)= 0.00389452 Iteration 2 RMS(Cart)= 0.00462692 RMS(Int)= 0.00099992 Iteration 3 RMS(Cart)= 0.00000745 RMS(Int)= 0.00099989 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00099989 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05794 0.00002 0.00000 0.00069 0.00069 2.05862 R2 2.83444 -0.00067 0.00000 0.00097 0.00065 2.83509 R3 2.52766 -0.00198 0.00000 0.00061 0.00124 2.52890 R4 2.09524 0.00028 0.00000 -0.00024 -0.00024 2.09500 R5 2.10225 -0.00050 0.00000 -0.00185 -0.00185 2.10040 R6 2.91008 -0.00050 0.00000 -0.00181 -0.00282 2.90726 R7 2.05378 0.00002 0.00000 0.00150 0.00150 2.05528 R8 2.83925 -0.00257 0.00000 0.00226 0.00328 2.84252 R9 2.09792 -0.00036 0.00000 0.00180 0.00180 2.09971 R10 2.09099 0.00018 0.00000 0.00046 0.00046 2.09145 R11 2.90600 -0.00163 0.00000 -0.00025 0.00010 2.90610 R12 2.09095 0.00037 0.00000 0.00078 0.00078 2.09172 R13 2.08609 0.00104 0.00000 -0.00022 -0.00022 2.08587 R14 2.89775 0.00048 0.00000 -0.00203 -0.00263 2.89513 R15 2.08824 0.00092 0.00000 0.00040 0.00040 2.08865 R16 2.08947 0.00084 0.00000 -0.00021 -0.00021 2.08926 A1 1.99872 -0.00014 0.00000 -0.00149 -0.00031 1.99842 A2 2.12176 -0.00015 0.00000 -0.00129 -0.00010 2.12166 A3 2.16262 0.00030 0.00000 0.00305 0.00044 2.16306 A4 1.90285 0.00019 0.00000 -0.00307 -0.00182 1.90103 A5 1.88715 0.00007 0.00000 0.00898 0.01056 1.89771 A6 2.01192 -0.00036 0.00000 -0.01282 -0.01732 1.99460 A7 1.84047 0.00009 0.00000 0.00299 0.00241 1.84288 A8 1.91470 0.00003 0.00000 0.00485 0.00602 1.92072 A9 1.89884 0.00002 0.00000 0.00049 0.00183 1.90067 A10 2.12995 0.00000 0.00000 -0.00193 -0.00136 2.12860 A11 2.13336 0.00036 0.00000 0.00501 0.00383 2.13719 A12 2.01987 -0.00036 0.00000 -0.00306 -0.00249 2.01738 A13 1.90736 -0.00026 0.00000 -0.00396 -0.00397 1.90339 A14 1.92710 -0.00006 0.00000 0.00286 0.00341 1.93051 A15 1.93940 0.00034 0.00000 -0.00017 -0.00108 1.93832 A16 1.84859 0.00021 0.00000 0.00063 0.00052 1.84912 A17 1.92140 0.00000 0.00000 -0.00401 -0.00383 1.91757 A18 1.91788 -0.00024 0.00000 0.00460 0.00490 1.92278 A19 1.91161 -0.00021 0.00000 0.00254 0.00303 1.91463 A20 1.91618 -0.00002 0.00000 0.00745 0.00847 1.92465 A21 1.95460 -0.00019 0.00000 -0.01949 -0.02204 1.93256 A22 1.85310 0.00010 0.00000 -0.00030 -0.00073 1.85236 A23 1.91329 0.00014 0.00000 0.00045 0.00088 1.91417 A24 1.91231 0.00019 0.00000 0.01043 0.01152 1.92383 A25 1.98867 -0.00052 0.00000 -0.02402 -0.02863 1.96003 A26 1.91012 -0.00001 0.00000 0.00269 0.00379 1.91391 A27 1.90416 0.00009 0.00000 0.00710 0.00873 1.91289 A28 1.90911 0.00020 0.00000 0.00183 0.00294 1.91205 A29 1.90079 0.00021 0.00000 0.01060 0.01220 1.91299 A30 1.84552 0.00006 0.00000 0.00390 0.00314 1.84866 D1 -0.90721 -0.00029 0.00001 -0.12115 -0.12149 -1.02869 D2 1.08539 -0.00005 0.00001 -0.11449 -0.11401 0.97137 D3 -3.06903 -0.00022 0.00001 -0.11574 -0.11549 3.09866 D4 2.24771 -0.00049 0.00001 -0.14478 -0.14524 2.10247 D5 -2.04288 -0.00025 0.00001 -0.13812 -0.13777 -2.18065 D6 0.08589 -0.00042 0.00000 -0.13938 -0.13925 -0.05336 D7 -0.01982 -0.00002 0.00000 0.00068 0.00075 -0.01906 D8 3.12569 -0.00025 -0.00001 -0.00914 -0.00892 3.11677 D9 3.10755 0.00020 0.00001 0.02592 0.02612 3.13367 D10 -0.03013 -0.00004 0.00000 0.01611 0.01645 -0.01368 D11 0.36768 0.00038 0.00000 0.18595 0.18535 0.55303 D12 -1.77572 0.00049 -0.00001 0.19850 0.19860 -1.57712 D13 2.49585 0.00037 0.00000 0.18844 0.18782 2.68367 D14 -1.78789 0.00037 -0.00001 0.19566 0.19573 -1.59216 D15 2.35189 0.00048 -0.00001 0.20820 0.20898 2.56087 D16 0.34027 0.00036 -0.00001 0.19814 0.19820 0.53848 D17 2.49015 0.00023 -0.00001 0.18919 0.18854 2.67869 D18 0.34675 0.00034 -0.00001 0.20174 0.20179 0.54854 D19 -1.66487 0.00022 -0.00001 0.19167 0.19101 -1.47385 D20 1.65755 0.00006 0.00000 0.04179 0.04158 1.69914 D21 -2.59898 0.00013 0.00000 0.04188 0.04183 -2.55715 D22 -0.46622 0.00001 0.00000 0.04959 0.04970 -0.41652 D23 -1.48036 -0.00017 -0.00001 0.03256 0.03249 -1.44787 D24 0.54630 -0.00010 -0.00001 0.03264 0.03273 0.57903 D25 2.67906 -0.00021 -0.00001 0.04035 0.04060 2.71966 D26 -1.23500 0.00010 0.00000 0.01803 0.01792 -1.21708 D27 3.01987 0.00012 0.00000 0.01266 0.01214 3.03201 D28 0.89147 0.00001 0.00000 0.00734 0.00657 0.89804 D29 2.93263 0.00021 0.00000 0.02583 0.02617 2.95880 D30 0.90432 0.00022 0.00001 0.02046 0.02039 0.92471 D31 -1.22409 0.00012 0.00000 0.01514 0.01483 -1.20927 D32 0.90311 0.00009 0.00000 0.02471 0.02490 0.92801 D33 -1.12521 0.00010 0.00000 0.01934 0.01912 -1.10608 D34 3.02957 0.00000 0.00000 0.01402 0.01356 3.04313 D35 -0.85530 -0.00006 0.00000 -0.12774 -0.12711 -0.98242 D36 1.28865 -0.00028 0.00000 -0.13980 -0.13986 1.14879 D37 -2.98533 0.00002 0.00000 -0.12833 -0.12766 -3.11299 D38 1.27019 -0.00035 0.00000 -0.13726 -0.13722 1.13298 D39 -2.86903 -0.00057 0.00000 -0.14932 -0.14996 -3.01900 D40 -0.85983 -0.00028 0.00000 -0.13785 -0.13777 -0.99760 D41 -2.98593 -0.00004 0.00000 -0.13140 -0.13094 -3.11687 D42 -0.84197 -0.00026 0.00000 -0.14345 -0.14369 -0.98566 D43 1.16724 0.00003 0.00000 -0.13199 -0.13149 1.03574 Item Value Threshold Converged? Maximum Force 0.002569 0.000450 NO RMS Force 0.000493 0.000300 NO Maximum Displacement 0.318385 0.001800 NO RMS Displacement 0.081484 0.001200 NO Predicted change in Energy=-9.444464D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.642911 1.310377 -0.026896 2 1 0 1.193552 2.242828 -0.145503 3 6 0 1.499109 0.078427 -0.022645 4 1 0 2.059685 0.026949 -0.977713 5 1 0 2.270211 0.182420 0.771071 6 6 0 -0.690034 1.294162 0.090898 7 1 0 -1.279123 2.208417 0.091043 8 6 0 -1.473066 0.016777 0.224180 9 1 0 -1.685139 -0.168259 1.299063 10 1 0 -2.459579 0.111343 -0.268501 11 6 0 -0.696682 -1.171546 -0.367485 12 1 0 -0.650770 -1.075850 -1.469276 13 1 0 -1.229795 -2.116324 -0.163635 14 6 0 0.723253 -1.230464 0.204742 15 1 0 0.677187 -1.452269 1.286541 16 1 0 1.273581 -2.072343 -0.254279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089376 0.000000 3 C 1.500264 2.189313 0.000000 4 H 2.135062 2.520492 1.108626 0.000000 5 H 2.134746 2.498916 1.111484 1.768259 0.000000 6 C 1.338238 2.122204 2.506641 3.210719 3.234448 7 H 2.124759 2.484202 3.502621 4.129005 4.143051 8 C 2.492749 3.493254 2.983043 3.731619 3.786641 9 H 3.060122 4.023304 3.456472 4.386972 4.005814 10 H 3.334892 4.231280 3.966452 4.575353 4.843210 11 C 2.840854 3.908992 2.550068 3.066974 3.454272 12 H 3.073785 4.020886 2.836737 2.967215 3.890313 13 H 3.907429 4.987499 3.504815 4.009616 4.290448 14 C 2.552642 3.522444 1.538458 2.182965 2.170264 15 H 3.059167 3.996390 2.175444 3.037472 2.340010 16 H 3.448513 4.317284 2.174932 2.355492 2.669939 6 7 8 9 10 6 C 0.000000 7 H 1.087606 0.000000 8 C 1.504199 2.204229 0.000000 9 H 2.142094 2.696803 1.111119 0.000000 10 H 2.158592 2.433201 1.106746 1.770647 0.000000 11 C 2.507962 3.460294 1.537839 2.181975 2.182523 12 H 2.837718 3.689964 2.176648 3.091495 2.474485 13 H 3.462303 4.332514 2.181673 2.478262 2.546736 14 C 2.895527 3.980997 2.525827 2.850644 3.486377 15 H 3.292680 4.319373 2.812524 2.688759 3.834363 16 H 3.912581 4.996043 3.483879 3.846093 4.324947 11 12 13 14 15 11 C 0.000000 12 H 1.106892 0.000000 13 H 1.103797 1.767075 0.000000 14 C 1.532036 2.171217 2.175970 0.000000 15 H 2.168438 3.082157 2.486073 1.105264 0.000000 16 H 2.169375 2.484420 2.505402 1.105586 1.764739 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 0.563251 1.349350 -0.085858 2 1 0 1.061632 2.306808 -0.232934 3 6 0 1.487837 0.169367 -0.026086 4 1 0 2.063122 0.115150 -0.972215 5 1 0 2.241139 0.346241 0.771816 6 6 0 -0.768079 1.261244 0.017475 7 1 0 -1.408043 2.139703 -0.023066 8 6 0 -1.479079 -0.053107 0.189456 9 1 0 -1.694632 -0.210546 1.268037 10 1 0 -2.462709 -0.033194 -0.317459 11 6 0 -0.628698 -1.215916 -0.348759 12 1 0 -0.573595 -1.158097 -1.452766 13 1 0 -1.110017 -2.181552 -0.115849 14 6 0 0.784533 -1.172565 0.241183 15 1 0 0.736698 -1.356943 1.329910 16 1 0 1.387816 -1.997810 -0.179937 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6944655 4.5378861 2.5386300 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 146.3571259741 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 1\NEW with MOs\Product\product_min_pm6_symbroken.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999841 0.002100 0.002228 0.017587 Ang= 2.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.550365256282E-02 A.U. after 12 cycles NFock= 11 Conv=0.94D-08 -V/T= 0.9997 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 -0.002218833 -0.000037473 0.000337900 2 1 -0.000139763 -0.000048645 0.000660334 3 6 0.000728685 0.000393813 0.001231069 4 1 -0.000600176 -0.000228225 -0.000778111 5 1 0.000112874 -0.000062856 -0.000649392 6 6 0.000609275 -0.002253051 -0.000668704 7 1 0.000054725 -0.000391131 0.000203534 8 6 0.001540786 0.001321097 -0.000010195 9 1 0.000111054 0.000377428 -0.000574220 10 1 0.000441209 0.000076348 -0.000235709 11 6 -0.001434375 0.000794250 -0.000185617 12 1 -0.000139800 0.000534672 -0.000161822 13 1 -0.000390151 -0.000370785 0.000350600 14 6 0.001121287 -0.000291881 -0.000587090 15 1 -0.000280271 0.000458492 0.000946371 16 1 0.000483472 -0.000272055 0.000121052 ------------------------------------------------------------------- Cartesian Forces: Max 0.002253051 RMS 0.000746763 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002886324 RMS 0.000499125 Search for a local minimum. Step number 13 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 DE= -9.75D-04 DEPred=-9.44D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 7.92D-01 DXNew= 2.5227D+00 2.3758D+00 Trust test= 1.03D+00 RLast= 7.92D-01 DXMaxT set to 2.38D+00 ITU= 1 0 -1 1 1 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00059 0.00689 0.01223 0.01612 0.01839 Eigenvalues --- 0.02906 0.03225 0.04008 0.04476 0.04754 Eigenvalues --- 0.05007 0.05508 0.05814 0.07499 0.08103 Eigenvalues --- 0.08399 0.09308 0.09458 0.09768 0.11791 Eigenvalues --- 0.12287 0.15983 0.16022 0.18953 0.19306 Eigenvalues --- 0.21789 0.24403 0.26520 0.27229 0.28013 Eigenvalues --- 0.28151 0.28571 0.30785 0.31160 0.31408 Eigenvalues --- 0.31832 0.32919 0.34724 0.35430 0.38296 Eigenvalues --- 0.42046 0.64002 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 RFO step: Lambda=-7.72314812D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.40924 -1.40924 Iteration 1 RMS(Cart)= 0.11297554 RMS(Int)= 0.07661800 Iteration 2 RMS(Cart)= 0.07244167 RMS(Int)= 0.00823575 Iteration 3 RMS(Cart)= 0.00535408 RMS(Int)= 0.00592300 Iteration 4 RMS(Cart)= 0.00003591 RMS(Int)= 0.00592290 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00592290 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05862 -0.00018 0.00097 0.00154 0.00250 2.06112 R2 2.83509 0.00009 0.00092 0.00316 0.00135 2.83644 R3 2.52890 -0.00203 0.00175 -0.00474 0.00029 2.52919 R4 2.09500 0.00038 -0.00034 0.00037 0.00003 2.09503 R5 2.10040 -0.00039 -0.00260 -0.00822 -0.01082 2.08958 R6 2.90726 -0.00013 -0.00397 0.00065 -0.00951 2.89775 R7 2.05528 -0.00036 0.00212 0.00190 0.00402 2.05929 R8 2.84252 -0.00289 0.00462 -0.00978 0.00118 2.84370 R9 2.09971 -0.00064 0.00253 -0.00147 0.00106 2.10078 R10 2.09145 -0.00028 0.00065 0.00171 0.00236 2.09380 R11 2.90610 -0.00121 0.00014 0.00140 0.00388 2.90997 R12 2.09172 0.00020 0.00110 -0.00007 0.00102 2.09275 R13 2.08587 0.00057 -0.00031 -0.00286 -0.00316 2.08271 R14 2.89513 0.00129 -0.00370 0.00984 0.00356 2.89869 R15 2.08865 0.00085 0.00057 0.00415 0.00472 2.09337 R16 2.08926 0.00040 -0.00030 -0.00553 -0.00583 2.08343 A1 1.99842 -0.00003 -0.00043 -0.00046 0.00709 2.00551 A2 2.12166 -0.00029 -0.00014 -0.00231 0.00575 2.12741 A3 2.16306 0.00032 0.00062 0.00273 -0.01380 2.14926 A4 1.90103 0.00015 -0.00256 -0.00896 -0.00561 1.89542 A5 1.89771 0.00025 0.01488 0.01742 0.04234 1.94005 A6 1.99460 -0.00053 -0.02441 -0.01501 -0.06621 1.92839 A7 1.84288 0.00006 0.00340 0.01072 0.01060 1.85348 A8 1.92072 -0.00001 0.00848 -0.01087 0.00195 1.92267 A9 1.90067 0.00013 0.00258 0.00916 0.02163 1.92230 A10 2.12860 -0.00013 -0.00191 -0.00280 -0.00083 2.12777 A11 2.13719 0.00063 0.00540 0.00856 0.00600 2.14319 A12 2.01738 -0.00051 -0.00350 -0.00560 -0.00525 2.01213 A13 1.90339 -0.00028 -0.00560 -0.00286 -0.00805 1.89534 A14 1.93051 -0.00015 0.00480 -0.00534 0.00268 1.93319 A15 1.93832 0.00031 -0.00152 0.01392 0.00649 1.94481 A16 1.84912 0.00015 0.00074 0.00199 0.00196 1.85108 A17 1.91757 0.00016 -0.00539 0.00233 -0.00163 1.91594 A18 1.92278 -0.00020 0.00691 -0.01058 -0.00183 1.92095 A19 1.91463 -0.00029 0.00426 -0.00344 0.00212 1.91675 A20 1.92465 -0.00003 0.01193 -0.00283 0.01515 1.93980 A21 1.93256 -0.00012 -0.03106 -0.00214 -0.04617 1.88639 A22 1.85236 0.00015 -0.00103 0.01566 0.01243 1.86479 A23 1.91417 0.00016 0.00124 -0.00391 -0.00072 1.91346 A24 1.92383 0.00015 0.01623 -0.00271 0.01893 1.94276 A25 1.96003 -0.00055 -0.04035 -0.00996 -0.07587 1.88417 A26 1.91391 -0.00012 0.00534 -0.00705 0.00274 1.91665 A27 1.91289 0.00015 0.01230 0.00381 0.02639 1.93928 A28 1.91205 0.00019 0.00414 -0.00625 0.00271 1.91476 A29 1.91299 0.00034 0.01720 0.00951 0.03620 1.94919 A30 1.84866 0.00002 0.00442 0.01119 0.01127 1.85993 D1 -1.02869 -0.00059 -0.17120 -0.15012 -0.32311 -1.35181 D2 0.97137 -0.00031 -0.16067 -0.13292 -0.29030 0.68107 D3 3.09866 -0.00031 -0.16276 -0.11838 -0.27786 2.82080 D4 2.10247 -0.00060 -0.20468 -0.15394 -0.36015 1.74232 D5 -2.18065 -0.00032 -0.19415 -0.13674 -0.32734 -2.50799 D6 -0.05336 -0.00032 -0.19623 -0.12219 -0.31490 -0.36826 D7 -0.01906 -0.00003 0.00106 0.00063 0.00294 -0.01612 D8 3.11677 0.00003 -0.01257 0.03415 0.02450 3.14127 D9 3.13367 -0.00002 0.03681 0.00469 0.04251 -3.10700 D10 -0.01368 0.00004 0.02318 0.03821 0.06407 0.05038 D11 0.55303 -0.00003 0.26120 0.11262 0.36880 0.92183 D12 -1.57712 0.00018 0.27988 0.13234 0.41198 -1.16515 D13 2.68367 0.00014 0.26468 0.12070 0.38107 3.06473 D14 -1.59216 0.00016 0.27583 0.14373 0.41971 -1.17245 D15 2.56087 0.00038 0.29451 0.16344 0.46288 3.02376 D16 0.53848 0.00033 0.27932 0.15181 0.43197 0.97045 D17 2.67869 0.00002 0.26570 0.13169 0.39320 3.07190 D18 0.54854 0.00024 0.28438 0.15141 0.43638 0.98492 D19 -1.47385 0.00019 0.26918 0.13977 0.40547 -1.06839 D20 1.69914 0.00013 0.05860 0.05723 0.11419 1.81332 D21 -2.55715 0.00006 0.05895 0.05492 0.11334 -2.44381 D22 -0.41652 -0.00008 0.07004 0.04734 0.11742 -0.29910 D23 -1.44787 0.00019 0.04578 0.08877 0.13443 -1.31344 D24 0.57903 0.00012 0.04613 0.08645 0.13359 0.71261 D25 2.71966 -0.00002 0.05722 0.07888 0.13766 2.85732 D26 -1.21708 -0.00001 0.02525 -0.04138 -0.01649 -1.23358 D27 3.03201 0.00000 0.01711 -0.05673 -0.04209 2.98992 D28 0.89804 -0.00008 0.00926 -0.04993 -0.04483 0.85322 D29 2.95880 0.00004 0.03688 -0.04839 -0.00953 2.94927 D30 0.92471 0.00005 0.02873 -0.06373 -0.03513 0.88958 D31 -1.20927 -0.00004 0.02089 -0.05693 -0.03786 -1.24713 D32 0.92801 -0.00012 0.03509 -0.04599 -0.00988 0.91812 D33 -1.10608 -0.00011 0.02695 -0.06133 -0.03548 -1.14156 D34 3.04313 -0.00019 0.01911 -0.05453 -0.03822 3.00492 D35 -0.98242 0.00026 -0.17913 -0.03199 -0.20577 -1.18818 D36 1.14879 -0.00013 -0.19710 -0.05214 -0.24881 0.89998 D37 -3.11299 0.00020 -0.17991 -0.03682 -0.21202 2.95817 D38 1.13298 -0.00008 -0.19337 -0.04025 -0.23229 0.90069 D39 -3.01900 -0.00048 -0.21133 -0.06040 -0.27534 2.98885 D40 -0.99760 -0.00015 -0.19415 -0.04509 -0.23855 -1.23615 D41 -3.11687 0.00028 -0.18453 -0.02512 -0.20621 2.96011 D42 -0.98566 -0.00011 -0.20249 -0.04527 -0.24925 -1.23491 D43 1.03574 0.00022 -0.18531 -0.02995 -0.21246 0.82328 Item Value Threshold Converged? Maximum Force 0.002886 0.000450 NO RMS Force 0.000499 0.000300 NO Maximum Displacement 0.686915 0.001800 NO RMS Displacement 0.177801 0.001200 NO Predicted change in Energy=-6.790695D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.659038 1.291791 0.065639 2 1 0 1.222897 2.225394 0.074246 3 6 0 1.485979 0.055719 -0.137433 4 1 0 1.745686 -0.023329 -1.212324 5 1 0 2.445696 0.123622 0.407571 6 6 0 -0.674900 1.270376 0.172618 7 1 0 -1.258275 2.183532 0.288095 8 6 0 -1.473016 -0.005322 0.162689 9 1 0 -1.791997 -0.232015 1.203218 10 1 0 -2.405049 0.119002 -0.423406 11 6 0 -0.649520 -1.179822 -0.397372 12 1 0 -0.500275 -1.048053 -1.486763 13 1 0 -1.178569 -2.136993 -0.260968 14 6 0 0.710582 -1.188595 0.311823 15 1 0 0.559979 -1.161405 1.408964 16 1 0 1.277046 -2.109257 0.095007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090700 0.000000 3 C 1.500981 2.195794 0.000000 4 H 2.131557 2.642977 1.108642 0.000000 5 H 2.161870 2.454341 1.105757 1.770782 0.000000 6 C 1.338392 2.126822 2.498183 3.074244 3.332921 7 H 2.126212 2.490723 3.498513 4.018118 4.239918 8 C 2.497514 3.500266 2.974803 3.500148 3.928473 9 H 3.102200 4.050065 3.553204 4.288776 4.326381 10 H 3.317112 4.224517 3.902036 4.227440 4.921410 11 C 2.834709 3.914572 2.480824 2.781841 3.453587 12 H 3.037899 4.015163 2.642765 2.483891 3.693246 13 H 3.903849 4.990975 3.452979 3.731478 4.323497 14 C 2.493106 3.460381 1.533424 2.179980 2.177545 15 H 2.798661 3.700181 2.174904 3.093908 2.491989 16 H 3.456867 4.335040 2.187419 2.505960 2.539526 6 7 8 9 10 6 C 0.000000 7 H 1.089732 0.000000 8 C 1.504823 2.202935 0.000000 9 H 2.137106 2.637646 1.111683 0.000000 10 H 2.162019 2.466497 1.107994 1.773402 0.000000 11 C 2.515752 3.486058 1.539892 2.182998 2.183920 12 H 2.856423 3.764017 2.180415 3.093617 2.474047 13 H 3.471577 4.356003 2.193219 2.479733 2.572966 14 C 2.825859 3.904895 2.488068 2.823567 3.457967 15 H 2.994501 3.968753 2.650056 2.537299 3.713276 16 H 3.903593 4.989306 3.463231 3.764465 4.334941 11 12 13 14 15 11 C 0.000000 12 H 1.107434 0.000000 13 H 1.102123 1.774387 0.000000 14 C 1.533921 2.172750 2.190078 0.000000 15 H 2.173954 3.085810 2.600576 1.107762 0.000000 16 H 2.194981 2.605191 2.481438 1.102501 1.771748 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 0.668025 1.295168 -0.035765 2 1 0 1.245836 2.219180 -0.080071 3 6 0 1.478915 0.036729 -0.144080 4 1 0 1.752890 -0.116975 -1.207283 5 1 0 2.431581 0.126899 0.409990 6 6 0 -0.667491 1.299856 0.051812 7 1 0 -1.238516 2.226857 0.097790 8 6 0 -1.484693 0.037779 0.113755 9 1 0 -1.822082 -0.114987 1.161929 10 1 0 -2.406163 0.136282 -0.493567 11 6 0 -0.671153 -1.182809 -0.354844 12 1 0 -0.504199 -1.125569 -1.448123 13 1 0 -1.216615 -2.121231 -0.163768 14 6 0 0.678272 -1.163966 0.374273 15 1 0 0.512268 -1.062079 1.464777 16 1 0 1.233739 -2.104924 0.227423 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7616653 4.5744718 2.6037543 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 146.9002002499 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 1\NEW with MOs\Product\product_min_pm6_symbroken.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999331 0.009877 0.003866 0.034999 Ang= 4.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.478460985815E-02 A.U. after 13 cycles NFock= 12 Conv=0.35D-08 -V/T= 0.9998 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 0.000316674 0.004413031 -0.002497216 2 1 -0.000999044 -0.000862151 0.000821644 3 6 0.001934633 0.001247231 0.003264841 4 1 0.001159931 -0.000186287 -0.000712958 5 1 0.000200128 0.000922612 0.000332670 6 6 -0.000524985 -0.000432694 0.000105565 7 1 0.000589709 -0.001138646 0.000267109 8 6 -0.001375636 0.000666599 -0.001636582 9 1 -0.000376433 0.000223803 -0.000896179 10 1 0.000988015 0.000536001 0.000259769 11 6 -0.002167132 0.000028710 0.002680439 12 1 -0.001405930 -0.001150574 0.000027453 13 1 -0.000445758 0.000277566 0.000419358 14 6 0.001223875 -0.003331522 -0.001714742 15 1 0.001119241 -0.001184237 0.000044005 16 1 -0.000237287 -0.000029441 -0.000765177 ------------------------------------------------------------------- Cartesian Forces: Max 0.004413031 RMS 0.001377483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004045092 RMS 0.000896020 Search for a local minimum. Step number 14 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 DE= 7.19D-04 DEPred=-6.79D-04 R=-1.06D+00 Trust test=-1.06D+00 RLast= 1.66D+00 DXMaxT set to 1.19D+00 ITU= -1 1 0 -1 1 1 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00199 0.00739 0.01228 0.01639 0.01848 Eigenvalues --- 0.02982 0.03423 0.04304 0.04541 0.04860 Eigenvalues --- 0.05246 0.05672 0.05890 0.07108 0.07527 Eigenvalues --- 0.07866 0.09013 0.09146 0.09351 0.11565 Eigenvalues --- 0.11834 0.15969 0.16018 0.17980 0.18369 Eigenvalues --- 0.21803 0.24297 0.26363 0.27209 0.28012 Eigenvalues --- 0.28122 0.28558 0.30586 0.31152 0.31459 Eigenvalues --- 0.31826 0.32881 0.34740 0.35426 0.37724 Eigenvalues --- 0.42049 0.63997 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 RFO step: Lambda=-3.14142092D-04. DidBck=T Rises=T RFO-DIIS coefs: 0.41382 -0.72544 1.31162 Iteration 1 RMS(Cart)= 0.11785087 RMS(Int)= 0.10641938 Iteration 2 RMS(Cart)= 0.08385095 RMS(Int)= 0.02380387 Iteration 3 RMS(Cart)= 0.02106786 RMS(Int)= 0.00295235 Iteration 4 RMS(Cart)= 0.00042967 RMS(Int)= 0.00292040 Iteration 5 RMS(Cart)= 0.00000014 RMS(Int)= 0.00292040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06112 -0.00125 -0.00237 -0.00073 -0.00310 2.05803 R2 2.83644 0.00254 -0.00165 0.00005 -0.00014 2.83630 R3 2.52919 0.00085 -0.00180 -0.00170 -0.00470 2.52450 R4 2.09503 0.00098 0.00030 0.00128 0.00158 2.09661 R5 2.08958 0.00039 0.00877 -0.00090 0.00787 2.09745 R6 2.89775 0.00405 0.00927 0.00396 0.01605 2.91380 R7 2.05929 -0.00124 -0.00432 -0.00025 -0.00457 2.05472 R8 2.84370 0.00017 -0.00499 -0.00363 -0.01143 2.83228 R9 2.10078 -0.00078 -0.00298 -0.00066 -0.00364 2.09713 R10 2.09380 -0.00091 -0.00198 0.00055 -0.00143 2.09238 R11 2.90997 0.00004 -0.00240 -0.00404 -0.00770 2.90227 R12 2.09275 -0.00035 -0.00162 0.00081 -0.00081 2.09194 R13 2.08271 0.00002 0.00214 0.00319 0.00533 2.08804 R14 2.89869 0.00290 0.00135 0.00260 0.00473 2.90342 R15 2.09337 -0.00014 -0.00329 0.00171 -0.00158 2.09179 R16 2.08343 0.00005 0.00369 0.00262 0.00632 2.08974 A1 2.00551 0.00091 -0.00376 0.00135 -0.00647 1.99904 A2 2.12741 -0.00012 -0.00324 -0.00019 -0.00750 2.11991 A3 2.14926 -0.00078 0.00752 -0.00139 0.01498 2.16424 A4 1.89542 -0.00054 0.00567 -0.00226 -0.00022 1.89520 A5 1.94005 0.00021 -0.03866 0.00078 -0.04262 1.89743 A6 1.92839 -0.00009 0.06153 -0.00049 0.07491 2.00330 A7 1.85348 -0.00027 -0.00938 -0.00004 -0.00754 1.84594 A8 1.92267 0.00009 -0.00903 -0.00073 -0.01243 1.91023 A9 1.92230 0.00058 -0.01508 0.00267 -0.01709 1.90521 A10 2.12777 -0.00069 0.00226 -0.00043 -0.00034 2.12743 A11 2.14319 0.00165 -0.00854 0.00268 -0.00160 2.14159 A12 2.01213 -0.00097 0.00634 -0.00217 0.00201 2.01414 A13 1.89534 -0.00048 0.00993 -0.00363 0.00600 1.90135 A14 1.93319 -0.00010 -0.00604 0.00082 -0.00647 1.92671 A15 1.94481 0.00035 -0.00239 0.00312 0.00328 1.94809 A16 1.85108 -0.00005 -0.00184 0.00127 -0.00025 1.85083 A17 1.91594 0.00008 0.00597 -0.00214 0.00355 1.91950 A18 1.92095 0.00018 -0.00536 0.00035 -0.00610 1.91485 A19 1.91675 -0.00099 -0.00521 -0.00597 -0.01207 1.90468 A20 1.93980 0.00011 -0.01999 0.00140 -0.02146 1.91834 A21 1.88639 0.00063 0.05597 0.00277 0.06513 1.95153 A22 1.86479 -0.00023 -0.00632 -0.00188 -0.00718 1.85761 A23 1.91346 0.00014 -0.00073 -0.00068 -0.00229 1.91117 A24 1.94276 0.00030 -0.02620 0.00411 -0.02467 1.91809 A25 1.88417 0.00047 0.08202 0.00123 0.09598 1.98014 A26 1.91665 -0.00081 -0.00657 -0.00416 -0.01297 1.90367 A27 1.93928 0.00059 -0.02692 0.00380 -0.02811 1.91117 A28 1.91476 -0.00033 -0.00545 -0.00318 -0.01132 1.90344 A29 1.94919 0.00019 -0.03723 0.00227 -0.03935 1.90984 A30 1.85993 -0.00015 -0.01072 -0.00022 -0.00882 1.85111 D1 -1.35181 -0.00008 0.34875 -0.00465 0.34475 -1.00705 D2 0.68107 -0.00062 0.31971 -0.00561 0.31233 0.99340 D3 2.82080 0.00020 0.31436 -0.00201 0.31154 3.13234 D4 1.74232 0.00028 0.40161 -0.01016 0.39243 2.13475 D5 -2.50799 -0.00025 0.37258 -0.01112 0.36000 -2.14799 D6 -0.36826 0.00057 0.36723 -0.00752 0.35922 -0.00904 D7 -0.01612 0.00022 -0.00272 0.00621 0.00283 -0.01329 D8 3.14127 0.00066 -0.00266 -0.00015 -0.00396 3.13731 D9 -3.10700 -0.00019 -0.05918 0.01206 -0.04810 3.12808 D10 0.05038 0.00024 -0.05913 0.00569 -0.05488 -0.00450 D11 0.92183 -0.00182 -0.45929 0.00008 -0.45858 0.46325 D12 -1.16515 -0.00123 -0.50198 0.00559 -0.49703 -1.66217 D13 3.06473 -0.00089 -0.46972 0.00614 -0.46233 2.60241 D14 -1.17245 -0.00114 -0.50275 0.00367 -0.49999 -1.67244 D15 3.02376 -0.00055 -0.54544 0.00919 -0.53844 2.48532 D16 0.97045 -0.00021 -0.51318 0.00974 -0.50373 0.46672 D17 3.07190 -0.00121 -0.47778 0.00256 -0.47391 2.59799 D18 0.98492 -0.00062 -0.52048 0.00808 -0.51235 0.47257 D19 -1.06839 -0.00029 -0.48822 0.00863 -0.47765 -1.54604 D20 1.81332 -0.00002 -0.12148 -0.00015 -0.12126 1.69206 D21 -2.44381 -0.00042 -0.12130 -0.00029 -0.12169 -2.56550 D22 -0.29910 -0.00002 -0.13402 0.00294 -0.13181 -0.43091 D23 -1.31344 0.00039 -0.12141 -0.00614 -0.12762 -1.44106 D24 0.71261 -0.00001 -0.12124 -0.00628 -0.12805 0.58456 D25 2.85732 0.00038 -0.13395 -0.00305 -0.13817 2.71915 D26 -1.23358 -0.00099 -0.01383 -0.00659 -0.02013 -1.25371 D27 2.98992 -0.00016 0.00875 -0.00138 0.00856 2.99848 D28 0.85322 -0.00102 0.01765 -0.00922 0.01007 0.86328 D29 2.94927 -0.00067 -0.02874 -0.00264 -0.03223 2.91704 D30 0.88958 0.00017 -0.00615 0.00258 -0.00354 0.88604 D31 -1.24713 -0.00070 0.00275 -0.00526 -0.00203 -1.24916 D32 0.91812 -0.00076 -0.02687 -0.00313 -0.03044 0.88768 D33 -1.14156 0.00008 -0.00428 0.00209 -0.00175 -1.14332 D34 3.00492 -0.00078 0.00462 -0.00575 -0.00024 3.00467 D35 -1.18818 0.00196 0.28734 0.00835 0.29412 -0.89407 D36 0.89998 0.00106 0.32929 0.00222 0.33150 1.23149 D37 2.95817 0.00078 0.29173 0.00131 0.29105 -3.03396 D38 0.90069 0.00121 0.31614 0.00239 0.31848 1.21917 D39 2.98885 0.00032 0.35809 -0.00374 0.35587 -2.93846 D40 -1.23615 0.00004 0.32053 -0.00465 0.31542 -0.92073 D41 2.96011 0.00121 0.29262 0.00215 0.29367 -3.02941 D42 -1.23491 0.00031 0.33457 -0.00397 0.33105 -0.90385 D43 0.82328 0.00003 0.29701 -0.00488 0.29060 1.11388 Item Value Threshold Converged? Maximum Force 0.004045 0.000450 NO RMS Force 0.000896 0.000300 NO Maximum Displacement 0.827953 0.001800 NO RMS Displacement 0.210661 0.001200 NO Predicted change in Energy=-8.602793D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.642488 1.314623 -0.028156 2 1 0 1.190742 2.248960 -0.139885 3 6 0 1.504227 0.086131 0.002436 4 1 0 2.100550 0.049089 -0.932425 5 1 0 2.241002 0.188372 0.826227 6 6 0 -0.689564 1.295442 0.071440 7 1 0 -1.279869 2.208455 0.057553 8 6 0 -1.472263 0.026008 0.220599 9 1 0 -1.691827 -0.137504 1.296058 10 1 0 -2.454689 0.117182 -0.281895 11 6 0 -0.709251 -1.179320 -0.348373 12 1 0 -0.700525 -1.114403 -1.453441 13 1 0 -1.239874 -2.114640 -0.094372 14 6 0 0.734652 -1.239034 0.173334 15 1 0 0.720485 -1.513386 1.245629 16 1 0 1.279017 -2.051330 -0.343127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089060 0.000000 3 C 1.500907 2.190059 0.000000 4 H 2.131953 2.509045 1.109477 0.000000 5 H 2.133931 2.506480 1.109920 1.769741 0.000000 6 C 1.335907 2.118821 2.505975 3.216501 3.222348 7 H 2.121730 2.478818 3.501212 4.131604 4.131359 8 C 2.488891 3.487558 2.985080 3.754330 3.765831 9 H 3.051433 4.008285 3.455174 4.402622 3.974177 10 H 3.330279 4.225377 3.969234 4.601960 4.825197 11 C 2.854732 3.925118 2.573698 3.121713 3.457494 12 H 3.120142 4.076092 2.902032 3.077530 3.942929 13 H 3.912482 4.995094 3.518928 4.067246 4.274092 14 C 2.563251 3.531604 1.541918 2.178908 2.175511 15 H 3.102619 4.036835 2.172149 3.014934 2.320313 16 H 3.440061 4.305996 2.176895 2.331084 2.703529 6 7 8 9 10 6 C 0.000000 7 H 1.087311 0.000000 8 C 1.498776 2.196969 0.000000 9 H 2.134844 2.684610 1.109755 0.000000 10 H 2.151467 2.422571 1.107237 1.771090 0.000000 11 C 2.510195 3.459393 1.535817 2.180594 2.175291 12 H 2.851795 3.695960 2.167609 3.081681 2.442624 13 H 3.458178 4.325948 2.176140 2.458988 2.547934 14 C 2.909010 3.994606 2.544217 2.891657 3.495490 15 H 3.355067 4.389196 2.868547 2.777561 3.882500 16 H 3.904877 4.985400 3.493231 3.895584 4.318189 11 12 13 14 15 11 C 0.000000 12 H 1.107008 0.000000 13 H 1.104943 1.771565 0.000000 14 C 1.536425 2.172939 2.176490 0.000000 15 H 2.167161 3.076269 2.449513 1.106926 0.000000 16 H 2.171092 2.455446 2.531936 1.105844 1.767905 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 0.564574 1.351693 -0.088301 2 1 0 1.061707 2.310142 -0.230732 3 6 0 1.492035 0.174392 -0.007689 4 1 0 2.096994 0.136495 -0.936952 5 1 0 2.215454 0.346698 0.816264 6 6 0 -0.765185 1.262846 0.003868 7 1 0 -1.404484 2.140892 -0.046897 8 6 0 -1.478351 -0.041523 0.194513 9 1 0 -1.697273 -0.177936 1.273875 10 1 0 -2.460222 -0.022753 -0.316907 11 6 0 -0.645911 -1.222791 -0.325471 12 1 0 -0.631864 -1.197431 -1.432099 13 1 0 -1.126531 -2.176113 -0.040723 14 6 0 0.794852 -1.184080 0.206793 15 1 0 0.787108 -1.419904 1.288279 16 1 0 1.387030 -1.983305 -0.276381 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6777741 4.5269210 2.5183512 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 146.2136430960 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 1\NEW with MOs\Product\product_min_pm6_symbroken.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999361 -0.009940 -0.005868 -0.033832 Ang= -4.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.513312653987E-02 A.U. after 12 cycles NFock= 11 Conv=0.94D-08 -V/T= 0.9998 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 0.000677007 -0.001043173 0.000982644 2 1 0.000237667 0.000005449 0.000106806 3 6 -0.001582392 -0.000812059 -0.001745012 4 1 -0.000163303 0.000001187 -0.000434650 5 1 0.000146591 -0.000356642 -0.000221716 6 6 -0.000208415 0.000033403 0.000136858 7 1 -0.000154970 0.000269141 -0.000138742 8 6 0.000095027 -0.000600501 0.000210557 9 1 -0.000044151 0.000026130 0.000295751 10 1 -0.000176403 -0.000022715 0.000042616 11 6 0.001814505 0.000720623 -0.000970976 12 1 0.000257745 -0.000008977 -0.000274681 13 1 0.000167494 -0.000245394 -0.000159147 14 6 -0.000963097 0.001712063 0.001684401 15 1 -0.000229705 0.000234031 0.000251794 16 1 0.000126400 0.000087434 0.000233497 ------------------------------------------------------------------- Cartesian Forces: Max 0.001814505 RMS 0.000675055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001998899 RMS 0.000391575 Search for a local minimum. Step number 15 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 12 13 14 15 DE= -3.49D-04 DEPred=-8.60D-04 R= 4.05D-01 Trust test= 4.05D-01 RLast= 1.98D+00 DXMaxT set to 1.19D+00 ITU= 0 -1 1 0 -1 1 1 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00131 0.00501 0.01195 0.01512 0.01823 Eigenvalues --- 0.02856 0.03200 0.04106 0.04636 0.04764 Eigenvalues --- 0.05320 0.05704 0.05896 0.07625 0.08296 Eigenvalues --- 0.08569 0.09499 0.09602 0.09872 0.11846 Eigenvalues --- 0.12408 0.15996 0.16024 0.19345 0.19576 Eigenvalues --- 0.21714 0.24592 0.27236 0.27736 0.28016 Eigenvalues --- 0.28149 0.28582 0.31066 0.31300 0.31521 Eigenvalues --- 0.32350 0.32944 0.34857 0.35456 0.39122 Eigenvalues --- 0.44921 0.65831 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 RFO step: Lambda=-6.11968908D-05. EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.01611 0.50997 0.00000 0.47392 Iteration 1 RMS(Cart)= 0.06191654 RMS(Int)= 0.00369682 Iteration 2 RMS(Cart)= 0.00263689 RMS(Int)= 0.00300731 Iteration 3 RMS(Cart)= 0.00000217 RMS(Int)= 0.00300731 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00300731 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05803 0.00011 0.00154 -0.00133 0.00021 2.05823 R2 2.83630 -0.00112 -0.00081 -0.00084 -0.00061 2.83569 R3 2.52450 0.00017 0.00389 -0.00229 -0.00022 2.52428 R4 2.09661 0.00028 -0.00145 0.00333 0.00188 2.09849 R5 2.09745 -0.00010 -0.00174 -0.00252 -0.00425 2.09319 R6 2.91380 -0.00200 -0.00995 0.00461 -0.00231 2.91149 R7 2.05472 0.00031 0.00189 -0.00014 0.00175 2.05647 R8 2.83228 -0.00002 0.00913 -0.00549 0.00056 2.83284 R9 2.09713 0.00029 0.00223 -0.00118 0.00105 2.09818 R10 2.09238 0.00014 0.00007 0.00129 0.00136 2.09374 R11 2.90227 -0.00003 0.00569 -0.00311 0.00150 2.90378 R12 2.09194 0.00028 -0.00006 0.00159 0.00153 2.09347 R13 2.08804 0.00009 -0.00364 0.00374 0.00010 2.08814 R14 2.90342 -0.00153 -0.00510 0.00324 -0.00025 2.90318 R15 2.09179 0.00019 -0.00087 0.00334 0.00247 2.09426 R16 2.08974 -0.00011 -0.00335 0.00166 -0.00169 2.08806 A1 1.99904 -0.00021 0.00315 0.00121 0.00065 1.99969 A2 2.11991 0.00020 0.00470 0.00005 0.00101 2.12092 A3 2.16424 0.00001 -0.00840 -0.00126 -0.00170 2.16254 A4 1.89520 0.00012 0.00373 -0.00499 -0.00474 1.89047 A5 1.89743 -0.00013 0.01686 -0.00127 0.01085 1.90828 A6 2.00330 0.00031 -0.03411 0.00667 -0.01387 1.98943 A7 1.84594 0.00009 0.00125 0.00287 0.00602 1.85196 A8 1.91023 -0.00001 0.00846 -0.00565 0.00000 1.91023 A9 1.90521 -0.00040 0.00570 0.00212 0.00321 1.90842 A10 2.12743 0.00022 0.00137 -0.00225 -0.00272 2.12471 A11 2.14159 -0.00051 -0.00309 0.00582 0.00638 2.14796 A12 2.01414 0.00028 0.00169 -0.00363 -0.00375 2.01038 A13 1.90135 0.00012 -0.00021 -0.00436 -0.00458 1.89676 A14 1.92671 0.00003 0.00349 -0.00131 0.00051 1.92722 A15 1.94809 -0.00028 -0.00579 0.00928 0.00623 1.95431 A16 1.85083 -0.00007 -0.00093 0.00060 0.00002 1.85085 A17 1.91950 0.00002 -0.00091 -0.00147 -0.00304 1.91646 A18 1.91485 0.00020 0.00455 -0.00325 0.00045 1.91529 A19 1.90468 0.00042 0.00944 -0.00817 0.00003 1.90471 A20 1.91834 -0.00008 0.00992 -0.00334 0.00367 1.92201 A21 1.95153 -0.00003 -0.03176 0.01647 -0.00795 1.94358 A22 1.85761 -0.00003 0.00152 0.00057 0.00341 1.86102 A23 1.91117 -0.00008 0.00218 -0.00233 -0.00130 1.90986 A24 1.91809 -0.00019 0.00984 -0.00408 0.00265 1.92073 A25 1.98014 0.00001 -0.04491 0.01595 -0.01506 1.96509 A26 1.90367 0.00024 0.00967 -0.00854 -0.00190 1.90177 A27 1.91117 -0.00035 0.01101 -0.00104 0.00484 1.91601 A28 1.90344 0.00024 0.00846 -0.00628 -0.00101 1.90243 A29 1.90984 -0.00019 0.01578 -0.00352 0.00750 1.91734 A30 1.85111 0.00005 0.00185 0.00252 0.00688 1.85799 D1 -1.00705 -0.00003 -0.12850 0.00494 -0.12259 -1.12964 D2 0.99340 0.00007 -0.11568 0.00503 -0.11227 0.88113 D3 3.13234 -0.00032 -0.12011 0.01147 -0.10956 3.02278 D4 2.13475 -0.00015 -0.14659 0.01361 -0.13197 2.00278 D5 -2.14799 -0.00004 -0.13378 0.01370 -0.12165 -2.26964 D6 -0.00904 -0.00044 -0.13820 0.02015 -0.11894 -0.12798 D7 -0.01329 0.00007 -0.00454 0.01235 0.00742 -0.00587 D8 3.13731 -0.00011 -0.00349 0.02081 0.01627 -3.12961 D9 3.12808 0.00020 0.01480 0.00309 0.01742 -3.13768 D10 -0.00450 0.00001 0.01584 0.01156 0.02627 0.02177 D11 0.46325 0.00090 0.18857 -0.06002 0.13006 0.59331 D12 -1.66217 0.00041 0.19966 -0.05656 0.14268 -1.51949 D13 2.60241 0.00041 0.18527 -0.05423 0.13281 2.73522 D14 -1.67244 0.00053 0.20027 -0.05387 0.14591 -1.52654 D15 2.48532 0.00004 0.21135 -0.05040 0.15853 2.64385 D16 0.46672 0.00004 0.19697 -0.04807 0.14866 0.61537 D17 2.59799 0.00065 0.19057 -0.05536 0.13690 2.73489 D18 0.47257 0.00016 0.20166 -0.05190 0.14952 0.62209 D19 -1.54604 0.00016 0.18728 -0.04956 0.13965 -1.40639 D20 1.69206 0.00016 0.04549 0.00010 0.04635 1.73841 D21 -2.56550 0.00016 0.04620 -0.00245 0.04400 -2.52150 D22 -0.43091 0.00024 0.05049 -0.00112 0.04926 -0.38165 D23 -1.44106 -0.00001 0.04646 0.00805 0.05466 -1.38640 D24 0.58456 -0.00001 0.04717 0.00550 0.05231 0.63687 D25 2.71915 0.00006 0.05146 0.00684 0.05757 2.77673 D26 -1.25371 0.00009 0.01913 -0.04315 -0.02372 -1.27743 D27 2.99848 -0.00007 0.00578 -0.03724 -0.02994 2.96853 D28 0.86328 0.00025 0.00822 -0.04093 -0.03046 0.83283 D29 2.91704 0.00011 0.02382 -0.04279 -0.01997 2.89707 D30 0.88604 -0.00005 0.01047 -0.03688 -0.02619 0.85985 D31 -1.24916 0.00027 0.01291 -0.04058 -0.02670 -1.27586 D32 0.88768 0.00007 0.02283 -0.04078 -0.01849 0.86919 D33 -1.14332 -0.00009 0.00948 -0.03487 -0.02471 -1.16803 D34 3.00467 0.00023 0.01192 -0.03856 -0.02523 2.97945 D35 -0.89407 -0.00086 -0.13162 0.07194 -0.06145 -0.95551 D36 1.23149 -0.00037 -0.14197 0.06721 -0.07457 1.15692 D37 -3.03396 -0.00028 -0.12538 0.06479 -0.06272 -3.09668 D38 1.21917 -0.00042 -0.13824 0.07084 -0.06745 1.15172 D39 -2.93846 0.00008 -0.14858 0.06612 -0.08057 -3.01904 D40 -0.92073 0.00017 -0.13200 0.06369 -0.06872 -0.98944 D41 -3.02941 -0.00060 -0.12916 0.06782 -0.06255 -3.09195 D42 -0.90385 -0.00011 -0.13950 0.06310 -0.07567 -0.97953 D43 1.11388 -0.00001 -0.12292 0.06067 -0.06382 1.05007 Item Value Threshold Converged? Maximum Force 0.001999 0.000450 NO RMS Force 0.000392 0.000300 NO Maximum Displacement 0.226284 0.001800 NO RMS Displacement 0.062179 0.001200 NO Predicted change in Energy=-4.257192D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.647782 1.312547 0.007761 2 1 0 1.198858 2.250330 -0.048529 3 6 0 1.504576 0.081497 -0.038800 4 1 0 1.999338 0.038036 -1.032011 5 1 0 2.318894 0.172998 0.706483 6 6 0 -0.684664 1.289969 0.099476 7 1 0 -1.272152 2.205584 0.127058 8 6 0 -1.476682 0.020713 0.193920 9 1 0 -1.742415 -0.154239 1.257672 10 1 0 -2.437160 0.123071 -0.348829 11 6 0 -0.697412 -1.185349 -0.353191 12 1 0 -0.658047 -1.121117 -1.458444 13 1 0 -1.228442 -2.123282 -0.109662 14 6 0 0.732302 -1.228744 0.207376 15 1 0 0.686610 -1.420393 1.297956 16 1 0 1.283917 -2.076976 -0.236630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089169 0.000000 3 C 1.500583 2.190296 0.000000 4 H 2.128898 2.549951 1.110471 0.000000 5 H 2.139953 2.477868 1.107670 1.772764 0.000000 6 C 1.335790 2.119400 2.504455 3.170405 3.261509 7 H 2.120823 2.477644 3.499924 4.091986 4.166863 8 C 2.493359 3.491201 2.990945 3.685909 3.833054 9 H 3.070306 4.017362 3.504192 4.390938 4.111584 10 H 3.325489 4.223274 3.954128 4.489597 4.871984 11 C 2.859951 3.936058 2.559783 3.038080 3.473632 12 H 3.126927 4.099099 2.852824 2.930389 3.901771 13 H 3.916495 5.002400 3.512188 3.992567 4.303788 14 C 2.550520 3.519534 1.540695 2.178576 2.175147 15 H 3.022429 3.943302 2.170636 3.046148 2.356499 16 H 3.457349 4.332227 2.178722 2.370176 2.650098 6 7 8 9 10 6 C 0.000000 7 H 1.088234 0.000000 8 C 1.499073 2.195442 0.000000 9 H 2.132133 2.658609 1.110310 0.000000 10 H 2.152643 2.433223 1.107959 1.772122 0.000000 11 C 2.516400 3.472664 1.536613 2.179472 2.176856 12 H 2.870742 3.736025 2.168928 3.080259 2.438133 13 H 3.462617 4.335554 2.179565 2.451714 2.562089 14 C 2.891945 3.977297 2.537899 2.895152 3.490309 15 H 3.265395 4.284327 2.824095 2.739513 3.853845 16 H 3.914664 5.000608 3.493792 3.884397 4.324258 11 12 13 14 15 11 C 0.000000 12 H 1.107817 0.000000 13 H 1.104997 1.774513 0.000000 14 C 1.536294 2.172466 2.178355 0.000000 15 H 2.167268 3.081462 2.478481 1.108234 0.000000 16 H 2.175833 2.485502 2.515992 1.104951 1.772803 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 0.620535 1.328600 -0.066843 2 1 0 1.157308 2.271501 -0.162243 3 6 0 1.496753 0.110505 -0.051481 4 1 0 1.999406 0.029736 -1.038377 5 1 0 2.304055 0.248811 0.694218 6 6 0 -0.712033 1.289008 0.016990 7 1 0 -1.313924 2.195459 -0.001148 8 6 0 -1.484820 0.012922 0.164043 9 1 0 -1.755587 -0.117608 1.232891 10 1 0 -2.442771 0.075146 -0.389157 11 6 0 -0.682833 -1.204247 -0.322266 12 1 0 -0.636368 -1.189804 -1.429014 13 1 0 -1.200934 -2.138451 -0.039687 14 6 0 0.743234 -1.199294 0.249144 15 1 0 0.692539 -1.341776 1.347011 16 1 0 1.311260 -2.057978 -0.152012 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6908781 4.5311345 2.5259289 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 146.2910956973 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 1\NEW with MOs\Product\product_min_pm6_symbroken.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999808 0.003080 0.000905 0.019316 Ang= 2.24 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.576110650414E-02 A.U. after 12 cycles NFock= 11 Conv=0.88D-08 -V/T= 0.9997 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 0.000972559 -0.000474277 0.000695076 2 1 0.000060531 -0.000010649 -0.000091969 3 6 -0.001881383 -0.001222456 -0.002196996 4 1 0.000133904 -0.000018624 -0.000016159 5 1 0.000590328 -0.000222889 0.000070869 6 6 -0.000797055 0.000431569 0.000365108 7 1 -0.000049351 0.000050899 -0.000025230 8 6 -0.000104715 -0.001034184 0.000149404 9 1 -0.000243888 0.000058609 0.000143262 10 1 0.000254512 0.000028601 0.000136941 11 6 0.001846269 0.001031038 -0.001371092 12 1 0.000010828 -0.000365952 0.000149542 13 1 0.000162030 0.000142771 -0.000226363 14 6 -0.001118584 0.001766733 0.002320190 15 1 0.000099998 -0.000228119 -0.000341952 16 1 0.000064016 0.000066929 0.000239367 ------------------------------------------------------------------- Cartesian Forces: Max 0.002320190 RMS 0.000800865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001576803 RMS 0.000351095 Search for a local minimum. Step number 16 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 15 16 DE= -6.28D-04 DEPred=-4.26D-04 R= 1.48D+00 TightC=F SS= 1.41D+00 RLast= 5.80D-01 DXNew= 1.9978D+00 1.7401D+00 Trust test= 1.48D+00 RLast= 5.80D-01 DXMaxT set to 1.74D+00 ITU= 1 0 -1 1 0 -1 1 1 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00056 0.00451 0.01225 0.01529 0.01826 Eigenvalues --- 0.02897 0.03233 0.04137 0.04552 0.04779 Eigenvalues --- 0.05319 0.05718 0.06642 0.07560 0.08193 Eigenvalues --- 0.08438 0.09482 0.09541 0.09768 0.11853 Eigenvalues --- 0.12328 0.15985 0.16023 0.19108 0.19362 Eigenvalues --- 0.21689 0.24535 0.27052 0.27686 0.28021 Eigenvalues --- 0.28218 0.28599 0.31223 0.31241 0.31760 Eigenvalues --- 0.32320 0.32808 0.34884 0.35484 0.39320 Eigenvalues --- 0.44652 0.66652 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-6.07953281D-05. EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: -0.122D+01 DidBck=T Rises=F En-DIIS coefs: 0.48551 0.00000 0.35419 0.01323 0.14707 Iteration 1 RMS(Cart)= 0.00323529 RMS(Int)= 0.00151757 Iteration 2 RMS(Cart)= 0.00000884 RMS(Int)= 0.00151756 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00151756 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05823 0.00003 0.00099 -0.00110 -0.00012 2.05811 R2 2.83569 -0.00041 0.00007 0.00021 0.00074 2.83643 R3 2.52428 0.00060 0.00230 -0.00103 0.00032 2.52460 R4 2.09849 0.00007 -0.00175 0.00083 -0.00092 2.09757 R5 2.09319 0.00046 0.00015 0.00027 0.00042 2.09361 R6 2.91149 -0.00158 -0.00513 0.00380 0.00017 2.91166 R7 2.05647 0.00007 0.00059 -0.00091 -0.00032 2.05614 R8 2.83284 0.00004 0.00492 -0.00339 0.00002 2.83286 R9 2.09818 0.00019 0.00090 -0.00088 0.00002 2.09820 R10 2.09374 -0.00029 -0.00041 -0.00040 -0.00081 2.09293 R11 2.90378 -0.00021 0.00255 -0.00203 0.00005 2.90383 R12 2.09347 -0.00017 -0.00065 0.00019 -0.00046 2.09301 R13 2.08814 -0.00025 -0.00226 0.00132 -0.00094 2.08720 R14 2.90318 -0.00121 -0.00249 0.00174 0.00008 2.90325 R15 2.09426 -0.00030 -0.00127 0.00068 -0.00059 2.09367 R16 2.08806 -0.00012 -0.00142 0.00078 -0.00064 2.08742 A1 1.99969 -0.00003 0.00190 0.00016 0.00022 1.99991 A2 2.12092 0.00010 0.00243 -0.00096 -0.00038 2.12054 A3 2.16254 -0.00008 -0.00468 0.00088 0.00016 2.16270 A4 1.89047 0.00020 0.00372 -0.00098 0.00101 1.89148 A5 1.90828 -0.00011 0.00800 -0.00520 0.00044 1.90872 A6 1.98943 0.00022 -0.01824 0.01136 -0.00012 1.98931 A7 1.85196 -0.00010 -0.00127 -0.00181 -0.00212 1.84984 A8 1.91023 0.00007 0.00520 -0.00345 0.00039 1.91062 A9 1.90842 -0.00030 0.00341 -0.00083 0.00024 1.90866 A10 2.12471 0.00029 0.00191 -0.00033 0.00063 2.12534 A11 2.14796 -0.00056 -0.00398 0.00119 -0.00091 2.14706 A12 2.01038 0.00027 0.00211 -0.00086 0.00031 2.01070 A13 1.89676 0.00017 0.00114 0.00038 0.00148 1.89825 A14 1.92722 -0.00012 0.00214 -0.00203 -0.00078 1.92644 A15 1.95431 -0.00018 -0.00577 0.00301 -0.00125 1.95306 A16 1.85085 -0.00009 -0.00027 -0.00005 -0.00013 1.85072 A17 1.91646 0.00003 0.00056 0.00115 0.00135 1.91781 A18 1.91529 0.00020 0.00248 -0.00258 -0.00057 1.91472 A19 1.90471 0.00041 0.00541 -0.00297 0.00181 1.90652 A20 1.92201 -0.00028 0.00548 -0.00457 -0.00062 1.92139 A21 1.94358 0.00015 -0.01878 0.01337 -0.00162 1.94196 A22 1.86102 -0.00011 0.00005 -0.00147 -0.00072 1.86030 A23 1.90986 -0.00002 0.00183 0.00000 0.00124 1.91111 A24 1.92073 -0.00016 0.00660 -0.00502 -0.00003 1.92071 A25 1.96509 -0.00019 -0.02526 0.01673 -0.00152 1.96357 A26 1.90177 0.00043 0.00665 -0.00283 0.00231 1.90409 A27 1.91601 -0.00028 0.00646 -0.00410 -0.00026 1.91575 A28 1.90243 0.00036 0.00548 -0.00210 0.00175 1.90418 A29 1.91734 -0.00015 0.00879 -0.00660 -0.00021 1.91713 A30 1.85799 -0.00016 -0.00127 -0.00210 -0.00207 1.85592 D1 -1.12964 0.00011 -0.04464 0.05101 0.00684 -1.12280 D2 0.88113 0.00004 -0.03962 0.04557 0.00511 0.88624 D3 3.02278 -0.00028 -0.04239 0.04855 0.00568 3.02846 D4 2.00278 -0.00003 -0.05491 0.06169 0.00727 2.01005 D5 -2.26964 -0.00010 -0.04989 0.05625 0.00554 -2.26409 D6 -0.12798 -0.00042 -0.05266 0.05922 0.00610 -0.12188 D7 -0.00587 0.00000 -0.00586 0.00477 -0.00130 -0.00717 D8 -3.12961 -0.00027 -0.00895 0.00508 -0.00444 -3.13404 D9 -3.13768 0.00015 0.00513 -0.00662 -0.00176 -3.13944 D10 0.02177 -0.00012 0.00203 -0.00632 -0.00490 0.01687 D11 0.59331 0.00087 0.08264 -0.08434 -0.00096 0.59234 D12 -1.51949 0.00024 0.08706 -0.09062 -0.00379 -1.52329 D13 2.73522 0.00035 0.08082 -0.08418 -0.00248 2.73274 D14 -1.52654 0.00041 0.08610 -0.08833 -0.00248 -1.52902 D15 2.64385 -0.00022 0.09052 -0.09461 -0.00531 2.63854 D16 0.61537 -0.00012 0.08429 -0.08817 -0.00400 0.61138 D17 2.73489 0.00065 0.08263 -0.08375 -0.00029 2.73460 D18 0.62209 0.00003 0.08704 -0.09003 -0.00312 0.61897 D19 -1.40639 0.00013 0.08081 -0.08359 -0.00181 -1.40819 D20 1.73841 0.00033 0.01412 -0.01447 0.00006 1.73847 D21 -2.52150 0.00025 0.01565 -0.01544 0.00033 -2.52117 D22 -0.38165 0.00030 0.01634 -0.01810 -0.00184 -0.38349 D23 -1.38640 0.00008 0.01121 -0.01419 -0.00290 -1.38929 D24 0.63687 0.00000 0.01274 -0.01516 -0.00263 0.63425 D25 2.77673 0.00004 0.01343 -0.01782 -0.00479 2.77193 D26 -1.27743 0.00003 0.02257 -0.01749 0.00523 -1.27220 D27 2.96853 0.00008 0.01597 -0.01136 0.00539 2.97393 D28 0.83283 0.00038 0.01671 -0.01092 0.00695 0.83978 D29 2.89707 -0.00008 0.02453 -0.02075 0.00325 2.90032 D30 0.85985 -0.00003 0.01793 -0.01462 0.00342 0.86327 D31 -1.27586 0.00026 0.01867 -0.01418 0.00498 -1.27088 D32 0.86919 -0.00011 0.02310 -0.01986 0.00296 0.87215 D33 -1.16803 -0.00005 0.01649 -0.01373 0.00312 -1.16491 D34 2.97945 0.00024 0.01724 -0.01328 0.00469 2.98413 D35 -0.95551 -0.00095 -0.06803 0.06361 -0.00531 -0.96083 D36 1.15692 -0.00028 -0.07173 0.06949 -0.00216 1.15475 D37 -3.09668 -0.00036 -0.06471 0.06204 -0.00377 -3.10045 D38 1.15172 -0.00035 -0.07174 0.06850 -0.00326 1.14846 D39 -3.01904 0.00032 -0.07544 0.07437 -0.00011 -3.01914 D40 -0.98944 0.00024 -0.06842 0.06693 -0.00171 -0.99115 D41 -3.09195 -0.00059 -0.06660 0.06381 -0.00341 -3.09537 D42 -0.97953 0.00008 -0.07030 0.06968 -0.00026 -0.97979 D43 1.05007 0.00001 -0.06328 0.06224 -0.00187 1.04820 Item Value Threshold Converged? Maximum Force 0.001577 0.000450 NO RMS Force 0.000351 0.000300 NO Maximum Displacement 0.015910 0.001800 NO RMS Displacement 0.003240 0.001200 NO Predicted change in Energy=-9.046103D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.647068 1.312452 0.004932 2 1 0 1.197477 2.250201 -0.056948 3 6 0 1.504382 0.081143 -0.037727 4 1 0 2.002845 0.036017 -1.028466 5 1 0 2.317515 0.173685 0.709049 6 6 0 -0.685307 1.290105 0.100142 7 1 0 -1.273255 2.205262 0.126341 8 6 0 -1.476149 0.020263 0.196684 9 1 0 -1.739784 -0.156233 1.260715 10 1 0 -2.437403 0.122573 -0.343818 11 6 0 -0.696946 -1.183661 -0.355284 12 1 0 -0.656406 -1.116634 -1.460082 13 1 0 -1.228447 -2.121733 -0.115595 14 6 0 0.731500 -1.228839 0.208477 15 1 0 0.685194 -1.423024 1.298263 16 1 0 1.283018 -2.076931 -0.235079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089107 0.000000 3 C 1.500976 2.190748 0.000000 4 H 2.129631 2.548544 1.109984 0.000000 5 H 2.140786 2.480556 1.107892 1.771138 0.000000 6 C 1.335959 2.119277 2.505062 3.173744 3.260997 7 H 2.121201 2.477929 3.500581 4.095368 4.166592 8 C 2.492904 3.490735 2.990355 3.688447 3.831181 9 H 3.071007 4.019286 3.502415 4.391421 4.107902 10 H 3.324365 4.221546 3.953869 4.493555 4.870358 11 C 2.857745 3.933097 2.558597 3.038035 3.473064 12 H 3.121821 4.091607 2.850748 2.930275 3.900546 13 H 3.914806 5.000235 3.510994 3.991299 4.303816 14 C 2.550827 3.520129 1.540784 2.178579 2.175567 15 H 3.026051 3.948621 2.172201 3.046091 2.358204 16 H 3.456870 4.331642 2.178355 2.369000 2.650818 6 7 8 9 10 6 C 0.000000 7 H 1.088064 0.000000 8 C 1.499083 2.195526 0.000000 9 H 2.133247 2.661036 1.110322 0.000000 10 H 2.151761 2.431848 1.107528 1.771703 0.000000 11 C 2.515366 3.471152 1.536640 2.180498 2.176136 12 H 2.868367 3.732591 2.170113 3.082015 2.440006 13 H 3.461529 4.333985 2.178766 2.453342 2.559407 14 C 2.892085 3.977291 2.536555 2.892219 3.489024 15 H 3.267237 4.286419 2.822758 2.736181 3.851742 16 H 3.914538 5.000234 3.492513 3.881212 4.323329 11 12 13 14 15 11 C 0.000000 12 H 1.107571 0.000000 13 H 1.104501 1.773443 0.000000 14 C 1.536335 2.173238 2.177998 0.000000 15 H 2.168370 3.082570 2.479761 1.107920 0.000000 16 H 2.175463 2.486799 2.514705 1.104615 1.770911 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 0.610790 1.332584 -0.068691 2 1 0 1.140426 2.278944 -0.168893 3 6 0 1.495927 0.120519 -0.049755 4 1 0 2.003265 0.042355 -1.033911 5 1 0 2.300713 0.265063 0.697809 6 6 0 -0.721470 1.284088 0.018027 7 1 0 -1.330067 2.185820 -0.001200 8 6 0 -1.484274 0.002118 0.166128 9 1 0 -1.752452 -0.132401 1.235147 10 1 0 -2.443191 0.058055 -0.385205 11 6 0 -0.673728 -1.207253 -0.325500 12 1 0 -0.625785 -1.188994 -1.431883 13 1 0 -1.185891 -2.145518 -0.047526 14 6 0 0.750774 -1.194409 0.249788 15 1 0 0.700052 -1.340469 1.346866 16 1 0 1.324812 -2.048735 -0.151186 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6915978 4.5312940 2.5273835 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 146.2989714122 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 1\NEW with MOs\Product\product_min_pm6_symbroken.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.000261 0.000137 -0.003469 Ang= -0.40 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.577056193188E-02 A.U. after 9 cycles NFock= 8 Conv=0.96D-08 -V/T= 0.9997 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 0.000952098 -0.000603670 0.000781499 2 1 0.000114840 -0.000021748 -0.000026073 3 6 -0.001921863 -0.001066382 -0.001850442 4 1 0.000101947 -0.000010557 -0.000262726 5 1 0.000421052 -0.000170444 0.000112233 6 6 -0.000509375 0.000315396 0.000258250 7 1 -0.000040178 0.000105624 -0.000002649 8 6 -0.000090146 -0.000939868 -0.000001162 9 1 -0.000127324 0.000042888 0.000074658 10 1 -0.000010275 0.000045898 0.000062053 11 6 0.001836944 0.000967778 -0.000844342 12 1 0.000054360 -0.000225687 0.000117305 13 1 0.000040450 -0.000127936 -0.000173524 14 6 -0.001013802 0.001804001 0.001902773 15 1 0.000003045 -0.000023182 -0.000245648 16 1 0.000188227 -0.000092109 0.000097794 ------------------------------------------------------------------- Cartesian Forces: Max 0.001921863 RMS 0.000721192 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001638728 RMS 0.000331317 Search for a local minimum. Step number 17 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 15 16 17 DE= -9.46D-06 DEPred=-9.05D-06 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 2.67D-02 DXNew= 2.9264D+00 7.9999D-02 Trust test= 1.05D+00 RLast= 2.67D-02 DXMaxT set to 1.74D+00 ITU= 1 1 0 -1 1 0 -1 1 1 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00056 0.00457 0.01165 0.01555 0.01820 Eigenvalues --- 0.02903 0.03250 0.04203 0.04562 0.04777 Eigenvalues --- 0.05282 0.05647 0.05913 0.07517 0.08183 Eigenvalues --- 0.08428 0.09486 0.09556 0.09762 0.11787 Eigenvalues --- 0.12316 0.16006 0.16031 0.19064 0.19357 Eigenvalues --- 0.21723 0.24556 0.27052 0.27858 0.28066 Eigenvalues --- 0.28501 0.28605 0.31194 0.31282 0.32330 Eigenvalues --- 0.32685 0.33300 0.35010 0.35480 0.39190 Eigenvalues --- 0.44384 0.66351 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-5.73831967D-05. EnCoef did 100 forward-backward iterations DidBck=T Rises=F En-DIIS coefs: 0.00222 0.00837 0.50753 0.47903 0.00285 Iteration 1 RMS(Cart)= 0.05837901 RMS(Int)= 0.00234213 Iteration 2 RMS(Cart)= 0.00229418 RMS(Int)= 0.00150627 Iteration 3 RMS(Cart)= 0.00000139 RMS(Int)= 0.00150627 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00150627 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05811 0.00004 0.00140 -0.00129 0.00011 2.05822 R2 2.83643 -0.00069 -0.00007 -0.00030 -0.00001 2.83642 R3 2.52460 0.00044 0.00216 -0.00147 -0.00035 2.52425 R4 2.09757 0.00028 -0.00170 0.00092 -0.00078 2.09679 R5 2.09361 0.00037 0.00003 0.00146 0.00149 2.09510 R6 2.91166 -0.00164 -0.00559 0.00667 0.00259 2.91425 R7 2.05614 0.00011 0.00079 -0.00158 -0.00079 2.05535 R8 2.83286 0.00013 0.00493 -0.00451 -0.00110 2.83176 R9 2.09820 0.00009 0.00069 -0.00083 -0.00013 2.09807 R10 2.09293 -0.00002 0.00014 -0.00046 -0.00032 2.09261 R11 2.90383 -0.00021 0.00216 -0.00193 -0.00019 2.90364 R12 2.09301 -0.00013 -0.00066 0.00160 0.00093 2.09394 R13 2.08720 0.00005 -0.00173 0.00160 -0.00013 2.08708 R14 2.90325 -0.00125 -0.00212 0.00194 0.00077 2.90402 R15 2.09367 -0.00024 -0.00110 0.00150 0.00039 2.09406 R16 2.08742 0.00013 -0.00072 0.00075 0.00003 2.08745 A1 1.99991 -0.00007 0.00224 -0.00198 -0.00142 1.99849 A2 2.12054 0.00015 0.00297 -0.00153 -0.00023 2.12032 A3 2.16270 -0.00008 -0.00566 0.00368 0.00168 2.16438 A4 1.89148 0.00015 0.00380 -0.00174 0.00032 1.89180 A5 1.90872 -0.00018 0.00924 -0.01480 -0.00783 1.90089 A6 1.98931 0.00028 -0.02207 0.02841 0.01300 2.00231 A7 1.84984 -0.00001 -0.00024 -0.00143 -0.00067 1.84917 A8 1.91062 0.00006 0.00560 -0.00717 -0.00294 1.90768 A9 1.90866 -0.00031 0.00476 -0.00532 -0.00284 1.90582 A10 2.12534 0.00022 0.00222 0.00053 0.00193 2.12727 A11 2.14706 -0.00049 -0.00465 -0.00200 -0.00500 2.14206 A12 2.01070 0.00027 0.00245 0.00149 0.00312 2.01382 A13 1.89825 0.00012 0.00018 0.00185 0.00214 1.90038 A14 1.92644 -0.00004 0.00339 -0.00105 0.00144 1.92788 A15 1.95306 -0.00022 -0.00651 -0.00015 -0.00537 1.94769 A16 1.85072 -0.00009 0.00022 0.00016 0.00055 1.85127 A17 1.91781 -0.00002 -0.00005 0.00195 0.00159 1.91940 A18 1.91472 0.00024 0.00308 -0.00267 0.00002 1.91474 A19 1.90652 0.00033 0.00397 -0.00583 -0.00252 1.90400 A20 1.92139 -0.00021 0.00728 -0.00699 -0.00119 1.92020 A21 1.94196 0.00014 -0.02178 0.02586 0.00793 1.94989 A22 1.86030 -0.00007 0.00077 -0.00184 -0.00034 1.85996 A23 1.91111 -0.00007 0.00115 -0.00118 -0.00053 1.91058 A24 1.92071 -0.00012 0.00924 -0.01125 -0.00374 1.91696 A25 1.96357 -0.00011 -0.02962 0.04004 0.01765 1.98122 A26 1.90409 0.00031 0.00581 -0.00809 -0.00386 1.90022 A27 1.91575 -0.00027 0.00894 -0.01037 -0.00409 1.91166 A28 1.90418 0.00029 0.00470 -0.00653 -0.00352 1.90066 A29 1.91713 -0.00013 0.01165 -0.01521 -0.00600 1.91113 A30 1.85592 -0.00007 -0.00052 -0.00217 -0.00129 1.85463 D1 -1.12280 0.00007 -0.05074 0.15453 0.10424 -1.01856 D2 0.88624 0.00005 -0.04370 0.14403 0.09949 0.98573 D3 3.02846 -0.00030 -0.04660 0.14593 0.09897 3.12743 D4 2.01005 -0.00007 -0.06476 0.17689 0.11262 2.12267 D5 -2.26409 -0.00009 -0.05771 0.16638 0.10787 -2.15623 D6 -0.12188 -0.00044 -0.06062 0.16828 0.10735 -0.01452 D7 -0.00717 0.00000 -0.00742 0.00701 -0.00058 -0.00774 D8 -3.13404 -0.00020 -0.00983 0.00532 -0.00504 -3.13908 D9 -3.13944 0.00015 0.00757 -0.01684 -0.00951 3.13424 D10 0.01687 -0.00005 0.00516 -0.01853 -0.01398 0.00290 D11 0.59234 0.00080 0.09221 -0.21915 -0.12643 0.46591 D12 -1.52329 0.00030 0.10095 -0.23152 -0.13090 -1.65419 D13 2.73274 0.00036 0.09277 -0.21848 -0.12489 2.60785 D14 -1.52902 0.00038 0.09785 -0.23115 -0.13366 -1.66268 D15 2.63854 -0.00013 0.10659 -0.24352 -0.13813 2.50041 D16 0.61138 -0.00007 0.09841 -0.23048 -0.13212 0.47926 D17 2.73460 0.00053 0.09209 -0.22243 -0.12964 2.60496 D18 0.61897 0.00003 0.10083 -0.23480 -0.13410 0.48486 D19 -1.40819 0.00009 0.09264 -0.22176 -0.12809 -1.53629 D20 1.73847 0.00024 0.01219 -0.06560 -0.05299 1.68549 D21 -2.52117 0.00018 0.01446 -0.06492 -0.05028 -2.57145 D22 -0.38349 0.00031 0.01628 -0.06921 -0.05296 -0.43645 D23 -1.38929 0.00004 0.00992 -0.06718 -0.05718 -1.44647 D24 0.63425 -0.00001 0.01219 -0.06650 -0.05447 0.57978 D25 2.77193 0.00012 0.01401 -0.07079 -0.05715 2.71478 D26 -1.27220 -0.00002 0.02800 -0.00600 0.02223 -1.24997 D27 2.97393 0.00000 0.02024 0.00365 0.02478 2.99871 D28 0.83978 0.00020 0.01847 0.00523 0.02498 0.86476 D29 2.90032 -0.00002 0.03207 -0.00957 0.02200 2.92232 D30 0.86327 0.00000 0.02431 0.00008 0.02455 0.88782 D31 -1.27088 0.00020 0.02254 0.00166 0.02475 -1.24613 D32 0.87215 -0.00005 0.03004 -0.00935 0.02041 0.89256 D33 -1.16491 -0.00003 0.02228 0.00031 0.02296 -1.14194 D34 2.98413 0.00017 0.02051 0.00188 0.02316 3.00729 D35 -0.96083 -0.00078 -0.07504 0.14166 0.06594 -0.89489 D36 1.15475 -0.00026 -0.08309 0.15315 0.07021 1.22497 D37 -3.10045 -0.00026 -0.07384 0.13823 0.06333 -3.03712 D38 1.14846 -0.00033 -0.08283 0.15025 0.06756 1.21602 D39 -3.01914 0.00019 -0.09088 0.16174 0.07183 -2.94731 D40 -0.99115 0.00019 -0.08162 0.14682 0.06494 -0.92621 D41 -3.09537 -0.00053 -0.07563 0.14078 0.06467 -3.03070 D42 -0.97979 -0.00001 -0.08368 0.15227 0.06895 -0.91084 D43 1.04820 -0.00001 -0.07442 0.13735 0.06206 1.11026 Item Value Threshold Converged? Maximum Force 0.001639 0.000450 NO RMS Force 0.000331 0.000300 NO Maximum Displacement 0.213772 0.001800 NO RMS Displacement 0.058360 0.001200 NO Predicted change in Energy=-6.132111D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.642923 1.314426 -0.025262 2 1 0 1.191792 2.249124 -0.131828 3 6 0 1.504945 0.085997 0.002851 4 1 0 2.093451 0.049693 -0.937092 5 1 0 2.245249 0.185148 0.822172 6 6 0 -0.689307 1.294651 0.069954 7 1 0 -1.280133 2.207661 0.052378 8 6 0 -1.472100 0.025757 0.220454 9 1 0 -1.688939 -0.137135 1.297072 10 1 0 -2.455735 0.116088 -0.280093 11 6 0 -0.709437 -1.180181 -0.349650 12 1 0 -0.699169 -1.112619 -1.455605 13 1 0 -1.238162 -2.116123 -0.096198 14 6 0 0.734387 -1.238925 0.173315 15 1 0 0.716136 -1.507260 1.248307 16 1 0 1.279400 -2.051654 -0.339172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089163 0.000000 3 C 1.500969 2.189823 0.000000 4 H 2.129557 2.509768 1.109572 0.000000 5 H 2.135617 2.505970 1.108679 1.770989 0.000000 6 C 1.335775 2.119026 2.506010 3.210577 3.226212 7 H 2.121802 2.479127 3.501510 4.125160 4.136600 8 C 2.488848 3.487662 2.985594 3.748818 3.769104 9 H 3.048471 4.004323 3.453359 4.396916 3.975831 10 H 3.332061 4.228035 3.970887 4.596863 4.828975 11 C 2.856076 3.927118 2.575063 3.116706 3.459401 12 H 3.120519 4.077921 2.902049 3.068966 3.942342 13 H 3.913078 4.996132 3.519059 4.061713 4.274741 14 C 2.562693 3.531121 1.542152 2.177290 2.175248 15 H 3.096651 4.030068 2.170679 3.016135 2.320350 16 H 3.440077 4.306665 2.176557 2.331490 2.699049 6 7 8 9 10 6 C 0.000000 7 H 1.087645 0.000000 8 C 1.498501 2.196771 0.000000 9 H 2.134266 2.685974 1.110251 0.000000 10 H 2.152164 2.422241 1.107360 1.771877 0.000000 11 C 2.510232 3.459016 1.536541 2.181527 2.175939 12 H 2.849978 3.692667 2.168524 3.083576 2.444805 13 H 3.458645 4.326540 2.177762 2.461868 2.549327 14 C 2.908022 3.993979 2.543664 2.889512 3.495499 15 H 3.348804 4.383603 2.862691 2.768394 3.877116 16 H 3.903965 4.984605 3.492788 3.892776 4.319007 11 12 13 14 15 11 C 0.000000 12 H 1.108064 0.000000 13 H 1.104435 1.773561 0.000000 14 C 1.536740 2.173571 2.175561 0.000000 15 H 2.166265 3.077331 2.449018 1.108127 0.000000 16 H 2.171415 2.458239 2.530081 1.104631 1.770231 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 0.573725 1.348041 -0.086527 2 1 0 1.077649 2.303689 -0.224630 3 6 0 1.493737 0.164669 -0.008320 4 1 0 2.090055 0.122450 -0.943079 5 1 0 2.222489 0.329560 0.810765 6 6 0 -0.756654 1.267264 0.002146 7 1 0 -1.390665 2.149324 -0.052394 8 6 0 -1.478430 -0.031679 0.195251 9 1 0 -1.694903 -0.165270 1.275969 10 1 0 -2.461650 -0.007528 -0.313610 11 6 0 -0.654439 -1.219365 -0.325711 12 1 0 -0.639485 -1.192011 -1.433336 13 1 0 -1.139241 -2.169889 -0.040669 14 6 0 0.786739 -1.188874 0.206874 15 1 0 0.773713 -1.418153 1.290943 16 1 0 1.373969 -1.992506 -0.272236 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6778929 4.5268321 2.5187048 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 146.2167459262 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 1\NEW with MOs\Product\product_min_pm6_symbroken.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999917 -0.002675 -0.001190 -0.012546 Ang= -1.48 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.515339039950E-02 A.U. after 12 cycles NFock= 11 Conv=0.61D-08 -V/T= 0.9998 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 0.000917864 -0.000937171 0.001193165 2 1 0.000164415 -0.000014909 -0.000012478 3 6 -0.002267620 -0.001028907 -0.002616978 4 1 0.000178665 0.000020508 -0.000362019 5 1 0.000408064 -0.000221449 0.000034720 6 6 -0.000417489 0.000321143 0.000187911 7 1 -0.000057406 0.000173714 -0.000052620 8 6 0.000074852 -0.001177115 0.000111387 9 1 -0.000050816 0.000007084 0.000044071 10 1 -0.000055573 -0.000017297 0.000100847 11 6 0.002162096 0.001391822 -0.001338121 12 1 0.000147010 -0.000153984 0.000273924 13 1 -0.000050707 -0.000266245 -0.000220211 14 6 -0.001379165 0.002160268 0.002802698 15 1 -0.000086506 0.000021832 -0.000258178 16 1 0.000312317 -0.000279292 0.000111883 ------------------------------------------------------------------- Cartesian Forces: Max 0.002802698 RMS 0.000932105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001912075 RMS 0.000414994 Search for a local minimum. Step number 18 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 12 13 15 16 17 18 DE= 6.17D-04 DEPred=-6.13D-04 R=-1.01D+00 Trust test=-1.01D+00 RLast= 5.33D-01 DXMaxT set to 8.70D-01 ITU= -1 1 1 0 -1 1 0 -1 1 1 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00052 0.00409 0.00997 0.01535 0.01748 Eigenvalues --- 0.02881 0.03173 0.04127 0.04229 0.04649 Eigenvalues --- 0.04913 0.05263 0.05813 0.07602 0.08327 Eigenvalues --- 0.08544 0.09294 0.09590 0.09897 0.11685 Eigenvalues --- 0.12358 0.16005 0.16041 0.19160 0.19545 Eigenvalues --- 0.21691 0.24518 0.26345 0.27444 0.28049 Eigenvalues --- 0.28458 0.29351 0.30457 0.31297 0.32235 Eigenvalues --- 0.32668 0.33472 0.34789 0.35391 0.38391 Eigenvalues --- 0.42901 0.65125 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-1.03276936D-04. EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.00831 0.00000 0.00000 0.51132 0.48037 Iteration 1 RMS(Cart)= 0.00413218 RMS(Int)= 0.00316038 Iteration 2 RMS(Cart)= 0.00001751 RMS(Int)= 0.00316034 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00316034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05822 0.00007 0.00130 -0.00110 0.00020 2.05842 R2 2.83642 -0.00108 -0.00005 -0.00166 -0.00065 2.83577 R3 2.52425 0.00026 0.00250 -0.00064 0.00003 2.52428 R4 2.09679 0.00040 -0.00094 0.00172 0.00078 2.09757 R5 2.09510 0.00028 -0.00145 0.00267 0.00122 2.09632 R6 2.91425 -0.00191 -0.00815 0.00429 -0.00075 2.91349 R7 2.05535 0.00018 0.00157 -0.00173 -0.00016 2.05519 R8 2.83176 0.00010 0.00600 -0.00215 0.00075 2.83250 R9 2.09807 0.00005 0.00082 -0.00144 -0.00062 2.09745 R10 2.09261 0.00000 0.00046 -0.00048 -0.00002 2.09258 R11 2.90364 -0.00049 0.00234 -0.00283 -0.00158 2.90206 R12 2.09394 -0.00028 -0.00159 0.00025 -0.00134 2.09260 R13 2.08708 0.00020 -0.00161 0.00268 0.00107 2.08815 R14 2.90402 -0.00157 -0.00286 0.00040 -0.00090 2.90312 R15 2.09406 -0.00025 -0.00149 0.00049 -0.00100 2.09306 R16 2.08745 0.00031 -0.00076 0.00283 0.00207 2.08952 A1 1.99849 -0.00013 0.00365 0.00033 -0.00001 1.99848 A2 2.12032 0.00018 0.00320 0.00091 0.00012 2.12044 A3 2.16438 -0.00005 -0.00734 -0.00124 -0.00011 2.16426 A4 1.89180 0.00018 0.00348 0.00257 0.00209 1.89389 A5 1.90089 -0.00024 0.01704 -0.01442 -0.00223 1.89866 A6 2.00231 0.00036 -0.03501 0.02012 -0.00049 2.00182 A7 1.84917 -0.00002 0.00042 -0.00353 -0.00108 1.84809 A8 1.90768 0.00009 0.00851 -0.00281 0.00245 1.91012 A9 1.90582 -0.00040 0.00760 -0.00370 -0.00080 1.90502 A10 2.12727 0.00024 0.00032 0.00179 0.00008 2.12735 A11 2.14206 -0.00059 0.00030 -0.00517 -0.00079 2.14126 A12 2.01382 0.00035 -0.00065 0.00339 0.00072 2.01454 A13 1.90038 0.00019 -0.00193 0.00175 -0.00026 1.90012 A14 1.92788 -0.00005 0.00195 0.00072 0.00093 1.92882 A15 1.94769 -0.00021 -0.00118 -0.00285 -0.00107 1.94662 A16 1.85127 -0.00008 -0.00031 -0.00011 -0.00004 1.85122 A17 1.91940 -0.00009 -0.00161 0.00113 -0.00112 1.91828 A18 1.91474 0.00025 0.00304 -0.00046 0.00159 1.91633 A19 1.90400 0.00041 0.00647 -0.00527 -0.00014 1.90385 A20 1.92020 -0.00026 0.00846 -0.00511 0.00030 1.92050 A21 1.94989 0.00011 -0.02966 0.02054 -0.00150 1.94839 A22 1.85996 -0.00007 0.00112 -0.00367 -0.00119 1.85877 A23 1.91058 -0.00007 0.00168 -0.00035 0.00007 1.91065 A24 1.91696 -0.00013 0.01297 -0.00729 0.00247 1.91943 A25 1.98122 -0.00016 -0.04717 0.02984 -0.00283 1.97839 A26 1.90022 0.00043 0.00965 -0.00435 0.00203 1.90225 A27 1.91166 -0.00032 0.01302 -0.00732 0.00037 1.91203 A28 1.90066 0.00032 0.00819 -0.00317 0.00141 1.90207 A29 1.91113 -0.00015 0.01763 -0.01251 0.00034 1.91146 A30 1.85463 -0.00010 0.00075 -0.00460 -0.00121 1.85342 D1 -1.01856 0.00011 -0.15420 0.15570 0.00251 -1.01605 D2 0.98573 0.00005 -0.14243 0.14533 0.00117 0.98690 D3 3.12743 -0.00040 -0.14479 0.14359 -0.00192 3.12551 D4 2.12267 -0.00007 -0.17653 0.17537 0.00002 2.12269 D5 -2.15623 -0.00012 -0.16476 0.16500 -0.00132 -2.15755 D6 -0.01452 -0.00057 -0.16712 0.16325 -0.00441 -0.01893 D7 -0.00774 0.00001 -0.00686 0.00465 -0.00260 -0.01034 D8 -3.13908 -0.00024 -0.00483 0.00247 -0.00332 3.14078 D9 3.13424 0.00020 0.01700 -0.01634 0.00007 3.13430 D10 0.00290 -0.00005 0.01903 -0.01851 -0.00066 0.00224 D11 0.46591 0.00104 0.21765 -0.20990 0.00887 0.47478 D12 -1.65419 0.00043 0.23084 -0.22262 0.00750 -1.64669 D13 2.60785 0.00048 0.21669 -0.21065 0.00760 2.61545 D14 -1.66268 0.00048 0.23050 -0.22520 0.00461 -1.65807 D15 2.50041 -0.00013 0.24369 -0.23792 0.00324 2.50365 D16 0.47926 -0.00007 0.22954 -0.22595 0.00335 0.48261 D17 2.60496 0.00067 0.22074 -0.21737 0.00500 2.60996 D18 0.48486 0.00006 0.23393 -0.23010 0.00363 0.48849 D19 -1.53629 0.00012 0.21978 -0.21812 0.00373 -1.53255 D20 1.68549 0.00024 0.06477 -0.06721 -0.00173 1.68375 D21 -2.57145 0.00023 0.06436 -0.06592 -0.00142 -2.57287 D22 -0.43645 0.00037 0.06881 -0.06797 0.00053 -0.43592 D23 -1.44647 0.00001 0.06667 -0.06925 -0.00241 -1.44888 D24 0.57978 0.00000 0.06626 -0.06796 -0.00209 0.57769 D25 2.71478 0.00013 0.07071 -0.07001 -0.00014 2.71464 D26 -1.24997 0.00005 0.00597 -0.00035 0.00594 -1.24404 D27 2.99871 0.00004 -0.00434 0.01005 0.00729 3.00600 D28 0.86476 0.00031 -0.00630 0.00890 0.00496 0.86972 D29 2.92232 0.00001 0.01024 -0.00144 0.00773 2.93005 D30 0.88782 0.00000 -0.00007 0.00896 0.00909 0.89691 D31 -1.24613 0.00027 -0.00203 0.00781 0.00675 -1.23937 D32 0.89256 0.00001 0.00979 -0.00169 0.00751 0.90007 D33 -1.14194 0.00001 -0.00052 0.00870 0.00887 -1.13308 D34 3.00729 0.00028 -0.00248 0.00756 0.00653 3.01383 D35 -0.89489 -0.00101 -0.14047 0.13267 -0.00960 -0.90449 D36 1.22497 -0.00034 -0.15278 0.14474 -0.00789 1.21708 D37 -3.03712 -0.00036 -0.13668 0.13057 -0.00836 -3.04548 D38 1.21602 -0.00047 -0.14987 0.13917 -0.01071 1.20531 D39 -2.94731 0.00020 -0.16218 0.15124 -0.00900 -2.95630 D40 -0.92621 0.00018 -0.14608 0.13707 -0.00947 -0.93568 D41 -3.03070 -0.00066 -0.13979 0.13032 -0.01069 -3.04139 D42 -0.91084 0.00001 -0.15210 0.14239 -0.00898 -0.91982 D43 1.11026 -0.00002 -0.13600 0.12822 -0.00945 1.10081 Item Value Threshold Converged? Maximum Force 0.001912 0.000450 NO RMS Force 0.000415 0.000300 NO Maximum Displacement 0.017879 0.001800 NO RMS Displacement 0.004143 0.001200 NO Predicted change in Energy=-5.737555D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.642556 1.313754 -0.025734 2 1 0 1.191541 2.248224 -0.134747 3 6 0 1.503919 0.085238 0.000226 4 1 0 2.092380 0.047474 -0.940177 5 1 0 2.245742 0.186303 0.818814 6 6 0 -0.689565 1.294287 0.071260 7 1 0 -1.280178 2.207361 0.055175 8 6 0 -1.471780 0.024476 0.220965 9 1 0 -1.685264 -0.140802 1.297552 10 1 0 -2.456968 0.114666 -0.276514 11 6 0 -0.708231 -1.178721 -0.351486 12 1 0 -0.693735 -1.105936 -1.456350 13 1 0 -1.239396 -2.115983 -0.105659 14 6 0 0.733127 -1.238286 0.176766 15 1 0 0.712032 -1.502420 1.252201 16 1 0 1.279122 -2.054991 -0.330689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089267 0.000000 3 C 1.500624 2.189590 0.000000 4 H 2.131117 2.510683 1.109987 0.000000 5 H 2.134154 2.504423 1.109325 1.771114 0.000000 6 C 1.335790 2.119197 2.505637 3.211972 3.225290 7 H 2.121788 2.479341 3.501088 4.126740 4.135206 8 C 2.488677 3.487817 2.984493 3.748601 3.768764 9 H 3.047223 4.004365 3.450367 4.394710 3.973537 10 H 3.332830 4.228923 3.970652 4.597992 4.829116 11 C 2.853625 3.924292 2.571945 3.113444 3.458158 12 H 3.112433 4.068328 2.893128 3.059285 3.935325 13 H 3.912957 4.995659 3.518858 4.059273 4.278009 14 C 2.561663 3.530288 1.541753 2.179062 2.174784 15 H 3.093345 4.027515 2.171447 3.018949 2.322042 16 H 3.441897 4.308564 2.177296 2.335214 2.697983 6 7 8 9 10 6 C 0.000000 7 H 1.087560 0.000000 8 C 1.498897 2.197541 0.000000 9 H 2.134172 2.687279 1.109924 0.000000 10 H 2.153176 2.423681 1.107347 1.771575 0.000000 11 C 2.508951 3.458041 1.535705 2.179724 2.176362 12 H 2.845116 3.688708 2.167158 3.081979 2.447626 13 H 3.458838 4.326527 2.177671 2.463562 2.547051 14 C 2.906736 3.992576 2.541286 2.882577 3.494660 15 H 3.343750 4.377699 2.857252 2.757370 3.872273 16 H 3.905759 4.986637 3.492272 3.886241 4.320731 11 12 13 14 15 11 C 0.000000 12 H 1.107354 0.000000 13 H 1.105001 1.772656 0.000000 14 C 1.536266 2.172676 2.177376 0.000000 15 H 2.166504 3.077277 2.455263 1.107597 0.000000 16 H 2.172062 2.461703 2.529287 1.105725 1.769878 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 0.572813 1.347801 -0.086314 2 1 0 1.076406 2.303467 -0.226310 3 6 0 1.492825 0.164731 -0.010192 4 1 0 2.089645 0.121670 -0.945084 5 1 0 2.222519 0.331736 0.808501 6 6 0 -0.757481 1.266617 0.003460 7 1 0 -1.391769 2.148460 -0.049617 8 6 0 -1.477982 -0.033715 0.195052 9 1 0 -1.691430 -0.169989 1.275700 10 1 0 -2.462539 -0.010068 -0.311212 11 6 0 -0.652296 -1.218073 -0.328330 12 1 0 -0.632866 -1.184901 -1.435017 13 1 0 -1.139006 -2.170677 -0.051408 14 6 0 0.786146 -1.187678 0.210255 15 1 0 0.769682 -1.413236 1.294517 16 1 0 1.375199 -1.994561 -0.263647 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6810779 4.5294884 2.5215956 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 146.2424792387 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 1\NEW with MOs\Product\product_min_pm6_symbroken.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000134 0.000188 -0.000299 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.521265015490E-02 A.U. after 9 cycles NFock= 8 Conv=0.82D-08 -V/T= 0.9998 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 0.000830410 -0.000704974 0.000784479 2 1 0.000128624 -0.000029265 0.000102312 3 6 -0.001564268 -0.000985969 -0.002031199 4 1 -0.000154681 -0.000018520 -0.000182381 5 1 0.000383557 -0.000312953 -0.000140597 6 6 -0.000558053 0.000227955 0.000154739 7 1 -0.000096974 0.000149378 -0.000037251 8 6 -0.000043850 -0.000633476 0.000344205 9 1 -0.000193400 0.000057572 0.000268574 10 1 0.000030548 0.000012807 0.000052475 11 6 0.001847590 0.000745298 -0.001345731 12 1 0.000172311 -0.000189969 -0.000166199 13 1 0.000207743 -0.000072715 -0.000148658 14 6 -0.000973135 0.001571488 0.002098190 15 1 -0.000098186 0.000075963 -0.000049983 16 1 0.000081766 0.000107381 0.000297025 ------------------------------------------------------------------- Cartesian Forces: Max 0.002098190 RMS 0.000716519 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001783756 RMS 0.000362877 Search for a local minimum. Step number 19 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 12 13 15 16 17 18 19 DE= -5.93D-05 DEPred=-5.74D-05 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 4.11D-02 DXNew= 1.4632D+00 1.2342D-01 Trust test= 1.03D+00 RLast= 4.11D-02 DXMaxT set to 8.70D-01 ITU= 1 -1 1 1 0 -1 1 0 -1 1 1 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00049 0.00274 0.01012 0.01543 0.01739 Eigenvalues --- 0.02919 0.03182 0.04135 0.04215 0.04669 Eigenvalues --- 0.05005 0.05266 0.05826 0.07561 0.08354 Eigenvalues --- 0.08538 0.09319 0.09543 0.09951 0.11623 Eigenvalues --- 0.12329 0.16018 0.16039 0.19035 0.19480 Eigenvalues --- 0.21666 0.24473 0.26261 0.27460 0.28025 Eigenvalues --- 0.28530 0.30417 0.30520 0.31393 0.32108 Eigenvalues --- 0.32857 0.33592 0.34818 0.35392 0.38212 Eigenvalues --- 0.42761 0.64513 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-9.41479904D-05. Rare condition: small coef for last iteration: -0.300D+01 DidBck=F Rises=T En-DIIS coefs: 1.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.13383679 RMS(Int)= 0.14318554 Iteration 2 RMS(Cart)= 0.10095202 RMS(Int)= 0.05505200 Iteration 3 RMS(Cart)= 0.05315876 RMS(Int)= 0.01070906 Iteration 4 RMS(Cart)= 0.00221587 RMS(Int)= 0.01051522 Iteration 5 RMS(Cart)= 0.00000604 RMS(Int)= 0.01051522 Iteration 6 RMS(Cart)= 0.00000007 RMS(Int)= 0.01051522 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05842 0.00003 0.00000 -0.00102 -0.00102 2.05739 R2 2.83577 -0.00073 0.00000 0.00074 -0.00404 2.83172 R3 2.52428 0.00041 0.00000 0.00134 0.00594 2.53022 R4 2.09757 0.00007 0.00000 0.00293 0.00293 2.10050 R5 2.09632 0.00012 0.00000 -0.00313 -0.00313 2.09319 R6 2.91349 -0.00178 0.00000 -0.01275 -0.02309 2.89040 R7 2.05519 0.00018 0.00000 0.00303 0.00303 2.05822 R8 2.83250 -0.00002 0.00000 0.00308 0.01291 2.84542 R9 2.09745 0.00029 0.00000 0.00002 0.00002 2.09748 R10 2.09258 -0.00005 0.00000 0.00219 0.00219 2.09478 R11 2.90206 0.00014 0.00000 0.00011 0.00421 2.90627 R12 2.09260 0.00016 0.00000 -0.00469 -0.00469 2.08791 R13 2.08815 -0.00007 0.00000 0.00174 0.00174 2.08989 R14 2.90312 -0.00133 0.00000 -0.00387 -0.00666 2.89646 R15 2.09306 -0.00006 0.00000 -0.00404 -0.00404 2.08902 R16 2.08952 -0.00018 0.00000 0.00170 0.00170 2.09121 A1 1.99848 -0.00012 0.00000 0.00413 0.01972 2.01820 A2 2.12044 0.00013 0.00000 -0.00267 0.01327 2.13371 A3 2.16426 -0.00002 0.00000 -0.00156 -0.03359 2.13068 A4 1.89389 0.00015 0.00000 -0.00077 0.01172 1.90562 A5 1.89866 -0.00012 0.00000 0.02834 0.04521 1.94387 A6 2.00182 0.00030 0.00000 -0.04743 -0.09455 1.90727 A7 1.84809 0.00001 0.00000 0.00205 -0.00440 1.84369 A8 1.91012 -0.00001 0.00000 0.01232 0.02038 1.93051 A9 1.90502 -0.00035 0.00000 0.00919 0.02720 1.93222 A10 2.12735 0.00026 0.00000 -0.01133 -0.00243 2.12492 A11 2.14126 -0.00052 0.00000 0.02903 0.01114 2.15240 A12 2.01454 0.00026 0.00000 -0.01784 -0.00904 2.00550 A13 1.90012 0.00015 0.00000 -0.00979 -0.00624 1.89388 A14 1.92882 -0.00005 0.00000 -0.01269 -0.00655 1.92227 A15 1.94662 -0.00024 0.00000 0.03252 0.01678 1.96340 A16 1.85122 -0.00009 0.00000 -0.00328 -0.00542 1.84580 A17 1.91828 0.00004 0.00000 -0.00610 -0.00170 1.91658 A18 1.91633 0.00021 0.00000 -0.00270 0.00175 1.91808 A19 1.90385 0.00045 0.00000 0.01115 0.01272 1.91657 A20 1.92050 -0.00016 0.00000 -0.00089 0.01040 1.93090 A21 1.94839 0.00003 0.00000 -0.02203 -0.04337 1.90502 A22 1.85877 -0.00006 0.00000 -0.00129 -0.00474 1.85404 A23 1.91065 -0.00006 0.00000 0.00177 0.00693 1.91758 A24 1.91943 -0.00020 0.00000 0.01235 0.01988 1.93931 A25 1.97839 -0.00009 0.00000 -0.06782 -0.10868 1.86971 A26 1.90225 0.00031 0.00000 0.01748 0.02481 1.92707 A27 1.91203 -0.00031 0.00000 0.01257 0.02981 1.94184 A28 1.90207 0.00032 0.00000 0.01712 0.02716 1.92923 A29 1.91146 -0.00018 0.00000 0.02054 0.03458 1.94605 A30 1.85342 -0.00005 0.00000 0.00473 -0.00242 1.85100 D1 -1.01605 -0.00001 0.00000 -0.46650 -0.47017 -1.48622 D2 0.98690 0.00002 0.00000 -0.44960 -0.44380 0.54310 D3 3.12551 -0.00032 0.00000 -0.44906 -0.44215 2.68336 D4 2.12269 -0.00012 0.00000 -0.50194 -0.50371 1.61897 D5 -2.15755 -0.00009 0.00000 -0.48504 -0.47734 -2.63489 D6 -0.01893 -0.00043 0.00000 -0.48450 -0.47569 -0.49462 D7 -0.01034 0.00005 0.00000 -0.00529 -0.00276 -0.01310 D8 3.14078 -0.00016 0.00000 0.01286 0.01832 -3.12408 D9 3.13430 0.00017 0.00000 0.03251 0.03300 -3.11589 D10 0.00224 -0.00004 0.00000 0.05066 0.05407 0.05631 D11 0.47478 0.00091 0.00000 0.56484 0.55614 1.03092 D12 -1.64669 0.00034 0.00000 0.57578 0.57586 -1.07083 D13 2.61545 0.00040 0.00000 0.55335 0.54652 -3.12121 D14 -1.65807 0.00051 0.00000 0.58993 0.59059 -1.06748 D15 2.50365 -0.00006 0.00000 0.60087 0.61030 3.11395 D16 0.48261 -0.00001 0.00000 0.57844 0.58096 1.06357 D17 2.60996 0.00070 0.00000 0.57557 0.56819 -3.10504 D18 0.48849 0.00013 0.00000 0.58650 0.58790 1.07639 D19 -1.53255 0.00018 0.00000 0.56407 0.55856 -0.97399 D20 1.68375 0.00027 0.00000 0.27223 0.26891 1.95266 D21 -2.57287 0.00021 0.00000 0.25540 0.25519 -2.31768 D22 -0.43592 0.00027 0.00000 0.26557 0.26448 -0.17144 D23 -1.44888 0.00008 0.00000 0.28928 0.28865 -1.16023 D24 0.57769 0.00002 0.00000 0.27245 0.27493 0.85261 D25 2.71464 0.00008 0.00000 0.28262 0.28421 2.99885 D26 -1.24404 0.00008 0.00000 -0.13782 -0.13667 -1.38070 D27 3.00600 -0.00002 0.00000 -0.14222 -0.14450 2.86150 D28 0.86972 0.00033 0.00000 -0.14228 -0.14733 0.72239 D29 2.93005 0.00003 0.00000 -0.14274 -0.13872 2.79133 D30 0.89691 -0.00008 0.00000 -0.14714 -0.14655 0.75035 D31 -1.23937 0.00027 0.00000 -0.14720 -0.14939 -1.38876 D32 0.90007 -0.00001 0.00000 -0.13366 -0.13219 0.76788 D33 -1.13308 -0.00011 0.00000 -0.13806 -0.14002 -1.27310 D34 3.01383 0.00024 0.00000 -0.13812 -0.14286 2.87097 D35 -0.90449 -0.00092 0.00000 -0.27799 -0.26542 -1.16991 D36 1.21708 -0.00035 0.00000 -0.28872 -0.28662 0.93046 D37 -3.04548 -0.00033 0.00000 -0.26211 -0.25285 2.98486 D38 1.20531 -0.00037 0.00000 -0.27709 -0.27275 0.93256 D39 -2.95630 0.00019 0.00000 -0.28782 -0.29394 3.03294 D40 -0.93568 0.00022 0.00000 -0.26121 -0.26017 -1.19585 D41 -3.04139 -0.00059 0.00000 -0.27047 -0.26259 2.97921 D42 -0.91982 -0.00003 0.00000 -0.28120 -0.28378 -1.20360 D43 1.10081 0.00000 0.00000 -0.25459 -0.25002 0.85079 Item Value Threshold Converged? Maximum Force 0.001784 0.000450 NO RMS Force 0.000363 0.000300 NO Maximum Displacement 1.059395 0.001800 NO RMS Displacement 0.268033 0.001200 NO Predicted change in Energy=-1.326793D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.673293 1.290508 0.115854 2 1 0 1.246122 2.211121 0.214135 3 6 0 1.472030 0.059052 -0.185786 4 1 0 1.629734 -0.014195 -1.283638 5 1 0 2.485211 0.116192 0.258206 6 6 0 -0.661767 1.265676 0.214551 7 1 0 -1.238836 2.168340 0.410680 8 6 0 -1.476037 0.003904 0.104447 9 1 0 -1.921409 -0.215832 1.097080 10 1 0 -2.332440 0.161015 -0.581614 11 6 0 -0.639600 -1.196742 -0.368895 12 1 0 -0.498615 -1.146621 -1.463590 13 1 0 -1.171661 -2.145417 -0.168911 14 6 0 0.722407 -1.168875 0.333571 15 1 0 0.592282 -1.106152 1.429552 16 1 0 1.294588 -2.097328 0.145961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088725 0.000000 3 C 1.498483 2.200540 0.000000 4 H 2.139068 2.709708 1.111538 0.000000 5 H 2.163869 2.434340 1.107669 1.768085 0.000000 6 C 1.338933 2.129298 2.483808 3.022188 3.350626 7 H 2.124558 2.493086 3.486210 3.982822 4.254772 8 C 2.505015 3.506279 2.962832 3.401900 3.965821 9 H 3.156634 4.086924 3.638232 4.280082 4.498028 10 H 3.285825 4.200269 3.826364 4.027699 4.890508 11 C 2.853959 3.938198 2.463641 2.717545 3.446955 12 H 3.131710 4.139239 2.640051 2.417569 3.669127 13 H 3.910310 4.997181 3.442247 3.692226 4.320882 14 C 2.469490 3.422414 1.529532 2.184466 2.182786 15 H 2.734291 3.592917 2.177377 3.103237 2.539559 16 H 3.444466 4.309261 2.188953 2.548631 2.515920 6 7 8 9 10 6 C 0.000000 7 H 1.089164 0.000000 8 C 1.505731 2.198824 0.000000 9 H 2.135514 2.573193 1.109937 0.000000 10 H 2.155296 2.491981 1.108508 1.768891 0.000000 11 C 2.530692 3.505795 1.537931 2.180437 2.180473 12 H 2.943120 3.879405 2.176650 3.073719 2.418824 13 H 3.470243 4.353037 2.187910 2.426552 2.614835 14 C 2.803060 3.871618 2.502212 2.912216 3.455179 15 H 2.945240 3.887595 2.695565 2.687350 3.768886 16 H 3.891250 4.968323 3.477537 3.845425 4.334145 11 12 13 14 15 11 C 0.000000 12 H 1.104874 0.000000 13 H 1.105923 1.768270 0.000000 14 C 1.532742 2.172827 2.189433 0.000000 15 H 2.181778 3.092243 2.597431 1.105460 0.000000 16 H 2.194816 2.590381 2.486733 1.106622 1.767277 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 0.744210 1.258931 -0.014345 2 1 0 1.376338 2.144908 0.013612 3 6 0 1.461181 -0.043294 -0.203063 4 1 0 1.620391 -0.218548 -1.289089 5 1 0 2.473182 -0.015820 0.246415 6 6 0 -0.590128 1.330239 0.070501 7 1 0 -1.107128 2.282130 0.184043 8 6 0 -1.485756 0.119918 0.056354 9 1 0 -1.950816 0.013935 1.058575 10 1 0 -2.325607 0.274876 -0.650347 11 6 0 -0.728070 -1.168548 -0.305584 12 1 0 -0.577363 -1.219772 -1.398932 13 1 0 -1.323211 -2.060094 -0.033520 14 6 0 0.628451 -1.171427 0.407958 15 1 0 0.496072 -1.008606 1.493318 16 1 0 1.138808 -2.147924 0.304995 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7648153 4.5822615 2.6097407 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 146.9382097922 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 1\NEW with MOs\Product\product_min_pm6_symbroken.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998258 0.016885 0.004575 0.056347 Ang= 6.76 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.430432045897E-02 A.U. after 13 cycles NFock= 12 Conv=0.35D-08 -V/T= 0.9998 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 -0.001862803 0.004735849 -0.003203776 2 1 -0.000864358 -0.000485699 0.000249473 3 6 0.007020303 0.002487803 0.003391238 4 1 0.000427561 -0.000033616 0.000639447 5 1 -0.000804684 0.000497673 0.000337870 6 6 -0.000376294 -0.000120905 0.000666715 7 1 0.000208177 -0.000636106 -0.000131207 8 6 -0.000890925 0.002269320 -0.000865448 9 1 -0.000009833 0.000009371 0.000100547 10 1 0.000645131 0.000345797 0.000101688 11 6 -0.004487451 -0.002980108 0.003416989 12 1 -0.000467022 -0.000670410 -0.001050244 13 1 0.000275084 0.001156884 0.000341424 14 6 0.002081947 -0.007450104 -0.003858274 15 1 0.000195295 -0.000389921 0.000568581 16 1 -0.001090127 0.001264172 -0.000705024 ------------------------------------------------------------------- Cartesian Forces: Max 0.007450104 RMS 0.002220249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005910930 RMS 0.001182806 Search for a local minimum. Step number 20 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 15 16 18 19 20 17 DE= 1.47D-03 DEPred=-1.33D-03 R=-1.11D+00 Trust test=-1.11D+00 RLast= 1.86D+00 DXMaxT set to 4.35D-01 ITU= -1 1 -1 1 1 0 -1 1 0 -1 1 1 0 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.60999. Iteration 1 RMS(Cart)= 0.11338758 RMS(Int)= 0.02418190 Iteration 2 RMS(Cart)= 0.02334818 RMS(Int)= 0.00168945 Iteration 3 RMS(Cart)= 0.00043313 RMS(Int)= 0.00163910 Iteration 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.00163910 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05739 -0.00084 0.00044 0.00000 0.00044 2.05783 R2 2.83172 0.00408 0.00287 0.00000 0.00351 2.83524 R3 2.53022 0.00070 -0.00343 0.00000 -0.00415 2.52607 R4 2.10050 -0.00057 -0.00179 0.00000 -0.00179 2.09871 R5 2.09319 -0.00057 0.00026 0.00000 0.00026 2.09345 R6 2.89040 0.00591 0.01297 0.00000 0.01449 2.90489 R7 2.05822 -0.00066 -0.00127 0.00000 -0.00127 2.05695 R8 2.84542 0.00037 -0.00766 0.00000 -0.00911 2.83631 R9 2.09748 0.00009 0.00044 0.00000 0.00044 2.09792 R10 2.09478 -0.00051 -0.00113 0.00000 -0.00113 2.09365 R11 2.90627 0.00179 -0.00149 0.00000 -0.00198 2.90429 R12 2.08791 0.00095 0.00311 0.00000 0.00311 2.09102 R13 2.08989 -0.00106 -0.00164 0.00000 -0.00164 2.08825 R14 2.89646 0.00313 0.00414 0.00000 0.00452 2.90098 R15 2.08902 0.00052 0.00284 0.00000 0.00284 2.09185 R16 2.09121 -0.00150 -0.00231 0.00000 -0.00231 2.08890 A1 2.01820 0.00063 -0.01116 0.00000 -0.01354 2.00466 A2 2.13371 -0.00040 -0.00803 0.00000 -0.01044 2.12327 A3 2.13068 -0.00020 0.01953 0.00000 0.02441 2.15508 A4 1.90562 -0.00071 -0.00862 0.00000 -0.01087 1.89475 A5 1.94387 0.00067 -0.02144 0.00000 -0.02388 1.91999 A6 1.90727 -0.00038 0.05004 0.00000 0.05751 1.96478 A7 1.84369 -0.00002 0.00375 0.00000 0.00490 1.84859 A8 1.93051 -0.00048 -0.01213 0.00000 -0.01355 1.91696 A9 1.93222 0.00090 -0.01437 0.00000 -0.01715 1.91506 A10 2.12492 -0.00056 0.00026 0.00000 -0.00113 2.12379 A11 2.15240 0.00146 -0.00326 0.00000 -0.00047 2.15193 A12 2.00550 -0.00091 0.00317 0.00000 0.00180 2.00730 A13 1.89388 -0.00062 0.00266 0.00000 0.00215 1.89603 A14 1.92227 -0.00032 0.00255 0.00000 0.00156 1.92383 A15 1.96340 0.00102 -0.00630 0.00000 -0.00388 1.95952 A16 1.84580 0.00024 0.00300 0.00000 0.00332 1.84912 A17 1.91658 -0.00001 0.00075 0.00000 0.00013 1.91671 A18 1.91808 -0.00037 -0.00205 0.00000 -0.00279 1.91529 A19 1.91657 -0.00081 -0.00613 0.00000 -0.00641 1.91017 A20 1.93090 0.00065 -0.00580 0.00000 -0.00750 1.92340 A21 1.90502 -0.00012 0.02253 0.00000 0.02578 1.93080 A22 1.85404 -0.00011 0.00382 0.00000 0.00437 1.85841 A23 1.91758 0.00014 -0.00395 0.00000 -0.00467 1.91291 A24 1.93931 0.00023 -0.01135 0.00000 -0.01256 1.92675 A25 1.86971 0.00129 0.05725 0.00000 0.06390 1.93361 A26 1.92707 -0.00124 -0.01402 0.00000 -0.01530 1.91176 A27 1.94184 0.00056 -0.01591 0.00000 -0.01868 1.92316 A28 1.92923 -0.00125 -0.01528 0.00000 -0.01720 1.91203 A29 1.94605 0.00021 -0.01764 0.00000 -0.01969 1.92636 A30 1.85100 0.00035 0.00300 0.00000 0.00430 1.85529 D1 -1.48622 -0.00009 0.22169 0.00000 0.22220 -1.26402 D2 0.54310 -0.00016 0.20932 0.00000 0.20831 0.75141 D3 2.68336 0.00117 0.21051 0.00000 0.20970 2.89306 D4 1.61897 0.00062 0.23855 0.00000 0.23886 1.85783 D5 -2.63489 0.00055 0.22618 0.00000 0.22497 -2.40992 D6 -0.49462 0.00187 0.22737 0.00000 0.22636 -0.26827 D7 -0.01310 0.00038 0.00362 0.00000 0.00323 -0.00987 D8 -3.12408 0.00090 -0.00608 0.00000 -0.00687 -3.13095 D9 -3.11589 -0.00039 -0.01437 0.00000 -0.01454 -3.13042 D10 0.05631 0.00012 -0.02406 0.00000 -0.02463 0.03168 D11 1.03092 -0.00279 -0.26753 0.00000 -0.26694 0.76399 D12 -1.07083 -0.00136 -0.27599 0.00000 -0.27642 -1.34725 D13 -3.12121 -0.00136 -0.26183 0.00000 -0.26112 2.90085 D14 -1.06748 -0.00137 -0.28154 0.00000 -0.28199 -1.34947 D15 3.11395 0.00006 -0.29000 0.00000 -0.29147 2.82248 D16 1.06357 0.00006 -0.27583 0.00000 -0.27617 0.78740 D17 -3.10504 -0.00161 -0.27056 0.00000 -0.26973 2.90841 D18 1.07639 -0.00017 -0.27902 0.00000 -0.27921 0.79718 D19 -0.97399 -0.00017 -0.26486 0.00000 -0.26391 -1.23791 D20 1.95266 -0.00034 -0.13066 0.00000 -0.13019 1.82247 D21 -2.31768 -0.00057 -0.12413 0.00000 -0.12414 -2.44182 D22 -0.17144 -0.00056 -0.12935 0.00000 -0.12933 -0.30077 D23 -1.16023 0.00013 -0.13972 0.00000 -0.13963 -1.29986 D24 0.85261 -0.00010 -0.13320 0.00000 -0.13357 0.71904 D25 2.99885 -0.00008 -0.13842 0.00000 -0.13876 2.86009 D26 -1.38070 -0.00031 0.06619 0.00000 0.06610 -1.31461 D27 2.86150 -0.00007 0.06858 0.00000 0.06901 2.93051 D28 0.72239 -0.00070 0.07161 0.00000 0.07250 0.79489 D29 2.79133 -0.00019 0.06648 0.00000 0.06586 2.85719 D30 0.75035 0.00005 0.06888 0.00000 0.06878 0.81913 D31 -1.38876 -0.00059 0.07191 0.00000 0.07227 -1.31650 D32 0.76788 -0.00026 0.06360 0.00000 0.06338 0.83126 D33 -1.27310 -0.00002 0.06600 0.00000 0.06629 -1.20681 D34 2.87097 -0.00066 0.06903 0.00000 0.06978 2.94075 D35 -1.16991 0.00253 0.12754 0.00000 0.12581 -1.04411 D36 0.93046 0.00110 0.13682 0.00000 0.13651 1.06697 D37 2.98486 0.00086 0.12071 0.00000 0.11922 3.10408 D38 0.93256 0.00155 0.13170 0.00000 0.13120 1.06376 D39 3.03294 0.00012 0.14097 0.00000 0.14190 -3.10835 D40 -1.19585 -0.00012 0.12487 0.00000 0.12461 -1.07124 D41 2.97921 0.00164 0.12725 0.00000 0.12621 3.10541 D42 -1.20360 0.00021 0.13652 0.00000 0.13691 -1.06670 D43 0.85079 -0.00003 0.12042 0.00000 0.11962 0.97041 Item Value Threshold Converged? Maximum Force 0.005911 0.000450 NO RMS Force 0.001183 0.000300 NO Maximum Displacement 0.541067 0.001800 NO RMS Displacement 0.131089 0.001200 NO Predicted change in Energy=-1.254138D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.655360 1.307001 0.048828 2 1 0 1.211236 2.243393 0.049981 3 6 0 1.497720 0.073649 -0.093654 4 1 0 1.868404 0.017541 -1.139051 5 1 0 2.399591 0.154811 0.544526 6 6 0 -0.677709 1.282431 0.144711 7 1 0 -1.261220 2.196666 0.236941 8 6 0 -1.479447 0.013686 0.160084 9 1 0 -1.815905 -0.180747 1.200023 10 1 0 -2.402320 0.136439 -0.440502 11 6 0 -0.676930 -1.188833 -0.361383 12 1 0 -0.597006 -1.128406 -1.463356 13 1 0 -1.210645 -2.130069 -0.136949 14 6 0 0.728211 -1.210193 0.256483 15 1 0 0.647817 -1.305238 1.356421 16 1 0 1.288145 -2.097484 -0.091500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088958 0.000000 3 C 1.500343 2.193283 0.000000 4 H 2.131956 2.607697 1.110590 0.000000 5 H 2.148395 2.453352 1.107805 1.770716 0.000000 6 C 1.336739 2.121447 2.500093 3.119404 3.301690 7 H 2.121360 2.479954 3.496890 4.054193 4.203013 8 C 2.498488 3.496211 2.988562 3.591082 3.900596 9 H 3.105768 4.045075 3.566290 4.368605 4.279331 10 H 3.310448 4.211605 3.915936 4.329109 4.901935 11 C 2.858751 3.938853 2.528763 2.922128 3.477216 12 H 3.128311 4.114481 2.776490 2.737994 3.828554 13 H 3.915347 5.002761 3.491917 3.885483 4.326533 14 C 2.526795 3.493309 1.537202 2.180570 2.177088 15 H 2.921242 3.823220 2.174025 3.076842 2.420667 16 H 3.465636 4.343863 2.181226 2.430513 2.590883 6 7 8 9 10 6 C 0.000000 7 H 1.088493 0.000000 8 C 1.500911 2.195206 0.000000 9 H 2.133088 2.624366 1.110172 0.000000 10 H 2.151756 2.450628 1.107910 1.770823 0.000000 11 C 2.522554 3.487261 1.536884 2.179790 2.177056 12 H 2.899057 3.793191 2.172242 3.078532 2.430066 13 H 3.465330 4.343154 2.180865 2.440018 2.578622 14 C 2.863962 3.945238 2.526050 2.902163 3.478424 15 H 3.149808 4.142583 2.774173 2.712722 3.822394 16 H 3.917168 5.004684 3.489972 3.870017 4.328018 11 12 13 14 15 11 C 0.000000 12 H 1.106519 0.000000 13 H 1.105056 1.771790 0.000000 14 C 1.535134 2.172725 2.181771 0.000000 15 H 2.172408 3.087393 2.522772 1.106961 0.000000 16 H 2.181744 2.524855 2.499415 1.105398 1.770353 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 0.660696 1.308628 -0.045749 2 1 0 1.226856 2.237542 -0.094838 3 6 0 1.490473 0.060201 -0.108416 4 1 0 1.868728 -0.061183 -1.145527 5 1 0 2.388136 0.169207 0.531545 6 6 0 -0.673277 1.303825 0.040072 7 1 0 -1.247359 2.228015 0.073510 8 6 0 -1.489079 0.046720 0.123078 9 1 0 -1.835836 -0.082673 1.169738 10 1 0 -2.405785 0.143696 -0.491504 11 6 0 -0.695818 -1.192788 -0.320057 12 1 0 -0.606562 -1.198100 -1.422957 13 1 0 -1.241648 -2.113510 -0.045304 14 6 0 0.704097 -1.192633 0.309924 15 1 0 0.614005 -1.221994 1.412821 16 1 0 1.256915 -2.104715 0.019401 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7149304 4.5435434 2.5482737 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 146.4715053526 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 Lowest energy guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 1\NEW with MOs\Product\product_min_pm6_symbroken.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999854 0.004635 0.001527 0.016394 Ang= 1.96 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999583 -0.009609 -0.001609 -0.027184 Ang= -3.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.617173797599E-02 A.U. after 11 cycles NFock= 10 Conv=0.27D-08 -V/T= 0.9997 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 0.000270217 0.000574146 -0.000260655 2 1 -0.000116275 -0.000100682 0.000058370 3 6 0.000254237 -0.000335008 -0.000062622 4 1 0.000004842 -0.000065745 0.000010496 5 1 0.000054261 -0.000060905 0.000058215 6 6 -0.000434536 0.000087033 0.000374344 7 1 -0.000010533 -0.000058357 -0.000021540 8 6 -0.000264218 0.000016574 -0.000241211 9 1 -0.000135984 0.000042496 0.000147472 10 1 0.000153794 0.000126049 0.000031951 11 6 0.000269137 -0.000201096 0.000311069 12 1 -0.000034343 -0.000286028 -0.000304562 13 1 0.000202405 0.000263216 -0.000031487 14 6 -0.000063032 -0.000349982 -0.000122375 15 1 0.000073480 -0.000065699 0.000063840 16 1 -0.000223453 0.000413989 -0.000011303 ------------------------------------------------------------------- Cartesian Forces: Max 0.000574146 RMS 0.000210042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000535333 RMS 0.000122138 Search for a local minimum. Step number 21 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 17 21 ITU= 0 -1 1 -1 1 1 0 -1 1 0 -1 1 1 0 0 1 1 1 1 1 ITU= 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00103 0.00332 0.00992 0.01561 0.01737 Eigenvalues --- 0.02937 0.03267 0.04078 0.04346 0.04664 Eigenvalues --- 0.04943 0.05273 0.05775 0.07373 0.08051 Eigenvalues --- 0.08276 0.09238 0.09460 0.09633 0.11525 Eigenvalues --- 0.12103 0.16020 0.16044 0.18477 0.19043 Eigenvalues --- 0.21565 0.24384 0.26150 0.27409 0.28032 Eigenvalues --- 0.28539 0.30384 0.30595 0.31370 0.32084 Eigenvalues --- 0.32718 0.34020 0.35073 0.35439 0.38237 Eigenvalues --- 0.43084 0.64575 RFO step: Lambda=-2.02009281D-05 EMin= 1.03033205D-03 Quartic linear search produced a step of -0.00830. Iteration 1 RMS(Cart)= 0.00887255 RMS(Int)= 0.00004301 Iteration 2 RMS(Cart)= 0.00005201 RMS(Int)= 0.00000778 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000778 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05783 -0.00015 0.00000 -0.00059 -0.00059 2.05724 R2 2.83524 0.00054 0.00001 0.00089 0.00091 2.83615 R3 2.52607 0.00045 -0.00001 0.00034 0.00033 2.52640 R4 2.09871 0.00000 -0.00001 -0.00003 -0.00004 2.09867 R5 2.09345 0.00007 0.00000 0.00014 0.00014 2.09359 R6 2.90489 0.00001 0.00006 -0.00022 -0.00015 2.90474 R7 2.05695 -0.00005 -0.00001 0.00004 0.00003 2.05698 R8 2.83631 0.00003 -0.00003 -0.00028 -0.00032 2.83599 R9 2.09792 0.00017 0.00000 0.00039 0.00039 2.09831 R10 2.09365 -0.00013 -0.00001 0.00008 0.00007 2.09372 R11 2.90429 0.00034 0.00000 0.00069 0.00067 2.90496 R12 2.09102 0.00029 0.00002 0.00094 0.00095 2.09197 R13 2.08825 -0.00033 -0.00001 -0.00049 -0.00049 2.08776 R14 2.90098 -0.00018 0.00002 -0.00081 -0.00079 2.90019 R15 2.09185 0.00006 0.00002 0.00025 0.00026 2.09212 R16 2.08890 -0.00044 -0.00001 -0.00098 -0.00100 2.08790 A1 2.00466 0.00011 -0.00004 0.00105 0.00101 2.00567 A2 2.12327 0.00000 -0.00002 0.00003 0.00000 2.12327 A3 2.15508 -0.00010 0.00006 -0.00103 -0.00096 2.15412 A4 1.89475 0.00004 -0.00003 0.00052 0.00049 1.89524 A5 1.91999 0.00006 -0.00009 0.00068 0.00058 1.92057 A6 1.96478 -0.00002 0.00020 -0.00092 -0.00069 1.96409 A7 1.84859 0.00001 0.00001 0.00020 0.00021 1.84881 A8 1.91696 -0.00004 -0.00005 -0.00016 -0.00022 1.91674 A9 1.91506 -0.00004 -0.00005 -0.00024 -0.00030 1.91476 A10 2.12379 0.00006 0.00001 -0.00028 -0.00026 2.12354 A11 2.15193 -0.00004 -0.00004 0.00146 0.00140 2.15333 A12 2.00730 -0.00002 0.00003 -0.00114 -0.00110 2.00619 A13 1.89603 -0.00006 0.00002 -0.00057 -0.00054 1.89549 A14 1.92383 -0.00008 0.00002 -0.00228 -0.00224 1.92158 A15 1.95952 0.00003 -0.00005 0.00324 0.00315 1.96267 A16 1.84912 -0.00001 0.00001 -0.00012 -0.00012 1.84901 A17 1.91671 0.00003 0.00001 0.00012 0.00014 1.91685 A18 1.91529 0.00009 0.00000 -0.00059 -0.00058 1.91471 A19 1.91017 0.00009 -0.00003 0.00136 0.00133 1.91150 A20 1.92340 -0.00002 -0.00002 -0.00160 -0.00160 1.92179 A21 1.93080 0.00008 0.00009 0.00322 0.00328 1.93409 A22 1.85841 -0.00006 0.00002 -0.00123 -0.00122 1.85719 A23 1.91291 -0.00005 -0.00001 -0.00003 -0.00004 1.91286 A24 1.92675 -0.00005 -0.00005 -0.00186 -0.00191 1.92484 A25 1.93361 0.00008 0.00025 0.00087 0.00113 1.93474 A26 1.91176 -0.00004 -0.00006 0.00020 0.00013 1.91189 A27 1.92316 -0.00005 -0.00006 -0.00106 -0.00113 1.92203 A28 1.91203 0.00005 -0.00007 0.00083 0.00076 1.91279 A29 1.92636 -0.00007 -0.00008 -0.00134 -0.00142 1.92494 A30 1.85529 0.00003 0.00001 0.00051 0.00052 1.85582 D1 -1.26402 -0.00005 0.00117 -0.01203 -0.01086 -1.27488 D2 0.75141 0.00002 0.00112 -0.01113 -0.01001 0.74139 D3 2.89306 -0.00001 0.00112 -0.01159 -0.01047 2.88259 D4 1.85783 -0.00001 0.00126 -0.00926 -0.00800 1.84983 D5 -2.40992 0.00005 0.00121 -0.00836 -0.00715 -2.41708 D6 -0.26827 0.00002 0.00122 -0.00882 -0.00761 -0.27588 D7 -0.00987 0.00006 0.00002 0.00165 0.00168 -0.00819 D8 -3.13095 0.00000 -0.00003 -0.00057 -0.00060 -3.13155 D9 -3.13042 0.00002 -0.00007 -0.00131 -0.00138 -3.13180 D10 0.03168 -0.00004 -0.00012 -0.00353 -0.00365 0.02803 D11 0.76399 0.00003 -0.00142 0.00717 0.00574 0.76973 D12 -1.34725 -0.00005 -0.00146 0.00545 0.00399 -1.34326 D13 2.90085 -0.00003 -0.00140 0.00533 0.00394 2.90479 D14 -1.34947 0.00002 -0.00149 0.00724 0.00574 -1.34372 D15 2.82248 -0.00006 -0.00153 0.00552 0.00399 2.82647 D16 0.78740 -0.00004 -0.00146 0.00540 0.00393 0.79134 D17 2.90841 0.00006 -0.00144 0.00723 0.00578 2.91420 D18 0.79718 -0.00002 -0.00148 0.00551 0.00403 0.80121 D19 -1.23791 -0.00001 -0.00141 0.00539 0.00398 -1.23393 D20 1.82247 0.00011 -0.00070 0.01884 0.01814 1.84061 D21 -2.44182 0.00002 -0.00066 0.01710 0.01645 -2.42537 D22 -0.30077 0.00010 -0.00069 0.01697 0.01629 -0.28448 D23 -1.29986 0.00005 -0.00074 0.01674 0.01599 -1.28387 D24 0.71904 -0.00004 -0.00070 0.01501 0.01431 0.73335 D25 2.86009 0.00004 -0.00073 0.01488 0.01415 2.87423 D26 -1.31461 -0.00008 0.00035 -0.02020 -0.01985 -1.33446 D27 2.93051 -0.00005 0.00036 -0.01858 -0.01822 2.91229 D28 0.79489 -0.00003 0.00037 -0.01731 -0.01693 0.77795 D29 2.85719 -0.00004 0.00036 -0.02172 -0.02136 2.83584 D30 0.81913 -0.00001 0.00037 -0.02010 -0.01973 0.79940 D31 -1.31650 0.00001 0.00038 -0.01882 -0.01844 -1.33494 D32 0.83126 -0.00010 0.00034 -0.02130 -0.02096 0.81029 D33 -1.20681 -0.00007 0.00035 -0.01968 -0.01933 -1.22614 D34 2.94075 -0.00005 0.00036 -0.01841 -0.01805 2.92270 D35 -1.04411 -0.00004 0.00069 0.00593 0.00662 -1.03749 D36 1.06697 -0.00001 0.00073 0.00727 0.00800 1.07497 D37 3.10408 0.00002 0.00065 0.00760 0.00826 3.11233 D38 1.06376 0.00009 0.00070 0.00965 0.01035 1.07412 D39 -3.10835 0.00012 0.00074 0.01099 0.01173 -3.09661 D40 -1.07124 0.00015 0.00066 0.01133 0.01199 -1.05925 D41 3.10541 -0.00003 0.00068 0.00704 0.00773 3.11314 D42 -1.06670 0.00000 0.00072 0.00838 0.00911 -1.05759 D43 0.97041 0.00002 0.00065 0.00871 0.00936 0.97977 Item Value Threshold Converged? Maximum Force 0.000535 0.000450 NO RMS Force 0.000122 0.000300 YES Maximum Displacement 0.034192 0.001800 NO RMS Displacement 0.008872 0.001200 NO Predicted change in Energy=-1.007846D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.656317 1.308048 0.052899 2 1 0 1.212089 2.244096 0.061773 3 6 0 1.497826 0.074470 -0.097510 4 1 0 1.860841 0.019178 -1.145616 5 1 0 2.404321 0.153900 0.534437 6 6 0 -0.676832 1.282692 0.149885 7 1 0 -1.260089 2.196364 0.249205 8 6 0 -1.480353 0.015189 0.154270 9 1 0 -1.831678 -0.177921 1.189752 10 1 0 -2.394627 0.141870 -0.458596 11 6 0 -0.676583 -1.191260 -0.357140 12 1 0 -0.599763 -1.143713 -1.460471 13 1 0 -1.209272 -2.130040 -0.121543 14 6 0 0.729982 -1.209198 0.256542 15 1 0 0.653768 -1.303559 1.356977 16 1 0 1.289356 -2.095471 -0.093258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088645 0.000000 3 C 1.500824 2.194150 0.000000 4 H 2.132721 2.613221 1.110569 0.000000 5 H 2.149291 2.452295 1.107880 1.770903 0.000000 6 C 1.336913 2.121341 2.500028 3.116821 3.303870 7 H 2.121380 2.479732 3.496961 4.052883 4.204868 8 C 2.499424 3.496546 2.989391 3.585150 3.905696 9 H 3.112983 4.050065 3.578595 4.373499 4.299213 10 H 3.306033 4.206963 3.909746 4.312315 4.900628 11 C 2.862044 3.942619 2.529335 2.919825 3.477979 12 H 3.143112 4.132467 2.782357 2.739712 3.832490 13 H 3.915520 5.002965 3.491249 3.885030 4.324898 14 C 2.526544 3.492221 1.537121 2.180321 2.176850 15 H 2.919095 3.817740 2.174151 3.077277 2.421817 16 H 3.464973 4.343023 2.179936 2.430184 2.587821 6 7 8 9 10 6 C 0.000000 7 H 1.088508 0.000000 8 C 1.500743 2.194323 0.000000 9 H 2.132694 2.616978 1.110380 0.000000 10 H 2.150009 2.451347 1.107948 1.770940 0.000000 11 C 2.525373 3.490577 1.537239 2.180361 2.176971 12 H 2.913181 3.809873 2.173909 3.077995 2.424462 13 H 3.464664 4.342557 2.179808 2.432622 2.584617 14 C 2.863567 3.944399 2.528866 2.914878 3.478503 15 H 3.149010 4.139984 2.782099 2.733581 3.831224 16 H 3.916247 5.003677 3.491052 3.881232 4.325609 11 12 13 14 15 11 C 0.000000 12 H 1.107023 0.000000 13 H 1.104794 1.771177 0.000000 14 C 1.534716 2.172704 2.179817 0.000000 15 H 2.172704 3.087864 2.517937 1.107100 0.000000 16 H 2.179942 2.518707 2.499027 1.104870 1.770389 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 0.663163 1.308625 -0.044275 2 1 0 1.230483 2.236772 -0.087150 3 6 0 1.490359 0.058218 -0.112849 4 1 0 1.860781 -0.064639 -1.152589 5 1 0 2.392843 0.164812 0.520839 6 6 0 -0.670912 1.305152 0.042727 7 1 0 -1.243478 2.230079 0.081797 8 6 0 -1.490192 0.049950 0.116721 9 1 0 -1.851925 -0.076027 1.158942 10 1 0 -2.398030 0.150322 -0.510419 11 6 0 -0.697590 -1.194737 -0.314141 12 1 0 -0.611621 -1.214856 -1.417638 13 1 0 -1.243761 -2.111118 -0.026889 14 6 0 0.703836 -1.192422 0.311440 15 1 0 0.617912 -1.219210 1.414876 16 1 0 1.254809 -2.104848 0.020499 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7118207 4.5420707 2.5455889 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 146.4482091536 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 1\NEW with MOs\Product\product_min_pm6_symbroken.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000617 -0.000053 0.000675 Ang= 0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.618411558224E-02 A.U. after 10 cycles NFock= 9 Conv=0.74D-08 -V/T= 0.9997 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 0.000106812 0.000101592 -0.000057795 2 1 -0.000025116 -0.000050248 -0.000006224 3 6 0.000074458 -0.000021864 -0.000033869 4 1 -0.000005811 -0.000004564 0.000023812 5 1 -0.000010556 -0.000004165 0.000012329 6 6 -0.000068276 0.000060601 0.000097248 7 1 0.000003980 -0.000009622 0.000000632 8 6 -0.000080568 -0.000101562 -0.000136889 9 1 -0.000042026 -0.000009374 0.000046528 10 1 0.000073501 0.000030365 0.000022719 11 6 0.000025772 0.000017727 0.000097803 12 1 -0.000043574 -0.000084754 -0.000008484 13 1 0.000027819 0.000058579 -0.000052241 14 6 -0.000027644 -0.000070345 0.000015654 15 1 0.000024068 -0.000008933 -0.000018659 16 1 -0.000032839 0.000096570 -0.000002564 ------------------------------------------------------------------- Cartesian Forces: Max 0.000136889 RMS 0.000054895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000104809 RMS 0.000026453 Search for a local minimum. Step number 22 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 21 22 DE= -1.24D-05 DEPred=-1.01D-05 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 8.01D-02 DXNew= 7.3161D-01 2.4044D-01 Trust test= 1.23D+00 RLast= 8.01D-02 DXMaxT set to 4.35D-01 ITU= 1 0 -1 1 -1 1 1 0 -1 1 0 -1 1 1 0 0 1 1 1 1 ITU= 1 0 Eigenvalues --- 0.00097 0.00275 0.00992 0.01560 0.01733 Eigenvalues --- 0.02934 0.03256 0.04040 0.04357 0.04657 Eigenvalues --- 0.04909 0.05260 0.05758 0.07396 0.08044 Eigenvalues --- 0.08326 0.09237 0.09448 0.09654 0.11545 Eigenvalues --- 0.12106 0.16026 0.16057 0.18481 0.19086 Eigenvalues --- 0.21563 0.24309 0.26149 0.27372 0.28039 Eigenvalues --- 0.28533 0.30387 0.30835 0.31546 0.32010 Eigenvalues --- 0.32725 0.33957 0.35075 0.35477 0.38209 Eigenvalues --- 0.43088 0.64295 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 RFO step: Lambda=-2.00135401D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.30843 -0.30843 Iteration 1 RMS(Cart)= 0.00301231 RMS(Int)= 0.00000689 Iteration 2 RMS(Cart)= 0.00000628 RMS(Int)= 0.00000455 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000455 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05724 -0.00006 -0.00018 -0.00011 -0.00029 2.05695 R2 2.83615 0.00004 0.00028 -0.00034 -0.00006 2.83609 R3 2.52640 0.00010 0.00010 0.00003 0.00013 2.52653 R4 2.09867 -0.00002 -0.00001 -0.00016 -0.00017 2.09850 R5 2.09359 0.00000 0.00004 0.00000 0.00005 2.09364 R6 2.90474 0.00003 -0.00005 0.00002 -0.00002 2.90472 R7 2.05698 -0.00001 0.00001 -0.00002 -0.00001 2.05697 R8 2.83599 0.00008 -0.00010 0.00032 0.00022 2.83621 R9 2.09831 0.00006 0.00012 0.00008 0.00020 2.09851 R10 2.09372 -0.00007 0.00002 -0.00017 -0.00015 2.09357 R11 2.90496 -0.00001 0.00021 -0.00039 -0.00018 2.90478 R12 2.09197 0.00000 0.00029 -0.00030 -0.00001 2.09196 R13 2.08776 -0.00007 -0.00015 0.00000 -0.00015 2.08761 R14 2.90019 0.00000 -0.00024 0.00013 -0.00011 2.90008 R15 2.09212 -0.00002 0.00008 -0.00023 -0.00015 2.09197 R16 2.08790 -0.00009 -0.00031 0.00004 -0.00026 2.08764 A1 2.00567 0.00001 0.00031 -0.00012 0.00019 2.00586 A2 2.12327 0.00002 0.00000 0.00011 0.00012 2.12339 A3 2.15412 -0.00002 -0.00030 0.00001 -0.00029 2.15383 A4 1.89524 0.00001 0.00015 0.00008 0.00023 1.89547 A5 1.92057 0.00000 0.00018 -0.00024 -0.00006 1.92050 A6 1.96409 -0.00001 -0.00021 -0.00005 -0.00027 1.96382 A7 1.84881 0.00000 0.00007 0.00000 0.00006 1.84887 A8 1.91674 0.00000 -0.00007 0.00020 0.00013 1.91687 A9 1.91476 0.00000 -0.00009 0.00002 -0.00007 1.91469 A10 2.12354 0.00001 -0.00008 -0.00009 -0.00017 2.12337 A11 2.15333 -0.00001 0.00043 0.00009 0.00051 2.15383 A12 2.00619 0.00000 -0.00034 0.00001 -0.00033 2.00586 A13 1.89549 -0.00001 -0.00017 0.00026 0.00010 1.89559 A14 1.92158 -0.00002 -0.00069 -0.00023 -0.00092 1.92067 A15 1.96267 0.00001 0.00097 0.00006 0.00101 1.96368 A16 1.84901 0.00000 -0.00004 0.00000 -0.00004 1.84897 A17 1.91685 0.00000 0.00004 -0.00007 -0.00003 1.91682 A18 1.91471 0.00002 -0.00018 -0.00003 -0.00020 1.91451 A19 1.91150 0.00002 0.00041 -0.00012 0.00029 1.91179 A20 1.92179 -0.00001 -0.00049 0.00004 -0.00045 1.92134 A21 1.93409 0.00001 0.00101 0.00010 0.00110 1.93518 A22 1.85719 -0.00004 -0.00038 -0.00059 -0.00097 1.85622 A23 1.91286 0.00000 -0.00001 0.00015 0.00014 1.91301 A24 1.92484 0.00002 -0.00059 0.00039 -0.00019 1.92465 A25 1.93474 0.00003 0.00035 0.00016 0.00049 1.93523 A26 1.91189 -0.00001 0.00004 -0.00002 0.00002 1.91191 A27 1.92203 -0.00003 -0.00035 -0.00020 -0.00055 1.92149 A28 1.91279 0.00001 0.00023 0.00009 0.00033 1.91312 A29 1.92494 -0.00001 -0.00044 0.00010 -0.00034 1.92460 A30 1.85582 0.00001 0.00016 -0.00013 0.00003 1.85584 D1 -1.27488 0.00000 -0.00335 0.00058 -0.00277 -1.27766 D2 0.74139 0.00001 -0.00309 0.00048 -0.00260 0.73879 D3 2.88259 0.00000 -0.00323 0.00030 -0.00293 2.87967 D4 1.84983 0.00000 -0.00247 0.00059 -0.00188 1.84795 D5 -2.41708 0.00001 -0.00221 0.00050 -0.00171 -2.41879 D6 -0.27588 0.00001 -0.00235 0.00032 -0.00203 -0.27791 D7 -0.00819 0.00001 0.00052 -0.00047 0.00005 -0.00814 D8 -3.13155 -0.00001 -0.00018 -0.00090 -0.00109 -3.13263 D9 -3.13180 0.00000 -0.00043 -0.00048 -0.00091 -3.13271 D10 0.02803 -0.00002 -0.00113 -0.00091 -0.00204 0.02599 D11 0.76973 0.00001 0.00177 0.00001 0.00178 0.77151 D12 -1.34326 -0.00001 0.00123 -0.00020 0.00103 -1.34222 D13 2.90479 0.00000 0.00121 0.00009 0.00131 2.90610 D14 -1.34372 0.00001 0.00177 -0.00020 0.00157 -1.34216 D15 2.82647 -0.00001 0.00123 -0.00041 0.00083 2.82730 D16 0.79134 0.00000 0.00121 -0.00012 0.00110 0.79243 D17 2.91420 0.00001 0.00178 -0.00033 0.00146 2.91565 D18 0.80121 -0.00002 0.00124 -0.00053 0.00072 0.80192 D19 -1.23393 0.00000 0.00123 -0.00024 0.00099 -1.23294 D20 1.84061 0.00002 0.00559 0.00123 0.00682 1.84743 D21 -2.42537 0.00001 0.00507 0.00126 0.00634 -2.41903 D22 -0.28448 0.00002 0.00502 0.00110 0.00612 -0.27836 D23 -1.28387 0.00001 0.00493 0.00083 0.00576 -1.27811 D24 0.73335 -0.00001 0.00441 0.00085 0.00527 0.73862 D25 2.87423 0.00001 0.00436 0.00069 0.00506 2.87929 D26 -1.33446 -0.00003 -0.00612 -0.00099 -0.00711 -1.34157 D27 2.91229 0.00000 -0.00562 -0.00023 -0.00585 2.90645 D28 0.77795 -0.00002 -0.00522 -0.00081 -0.00604 0.77192 D29 2.83584 -0.00003 -0.00659 -0.00132 -0.00791 2.82793 D30 0.79940 0.00001 -0.00608 -0.00056 -0.00664 0.79276 D31 -1.33494 -0.00002 -0.00569 -0.00114 -0.00683 -1.34177 D32 0.81029 -0.00004 -0.00647 -0.00127 -0.00773 0.80256 D33 -1.22614 0.00000 -0.00596 -0.00050 -0.00647 -1.23261 D34 2.92270 -0.00003 -0.00557 -0.00109 -0.00666 2.91605 D35 -1.03749 -0.00001 0.00204 0.00022 0.00226 -1.03522 D36 1.07497 0.00000 0.00247 0.00035 0.00282 1.07779 D37 3.11233 0.00001 0.00255 0.00030 0.00285 3.11518 D38 1.07412 0.00001 0.00319 0.00023 0.00343 1.07755 D39 -3.09661 0.00002 0.00362 0.00037 0.00399 -3.09262 D40 -1.05925 0.00004 0.00370 0.00032 0.00402 -1.05523 D41 3.11314 -0.00002 0.00238 -0.00017 0.00222 3.11536 D42 -1.05759 -0.00001 0.00281 -0.00003 0.00278 -1.05481 D43 0.97977 0.00000 0.00289 -0.00008 0.00281 0.98258 Item Value Threshold Converged? Maximum Force 0.000105 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.011874 0.001800 NO RMS Displacement 0.003012 0.001200 NO Predicted change in Energy=-9.310677D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.656745 1.308321 0.054060 2 1 0 1.212532 2.244160 0.064898 3 6 0 1.497886 0.074834 -0.098827 4 1 0 1.858659 0.019839 -1.147627 5 1 0 2.405700 0.153933 0.531307 6 6 0 -0.676406 1.282688 0.151897 7 1 0 -1.259461 2.196187 0.253865 8 6 0 -1.480700 0.015532 0.152351 9 1 0 -1.837427 -0.177400 1.186131 10 1 0 -2.391722 0.143768 -0.464879 11 6 0 -0.676622 -1.192059 -0.355578 12 1 0 -0.601142 -1.148855 -1.459174 13 1 0 -1.209141 -2.130012 -0.116708 14 6 0 0.730553 -1.208747 0.256594 15 1 0 0.655948 -1.302908 1.357077 16 1 0 1.289900 -2.094634 -0.093784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088491 0.000000 3 C 1.500794 2.194131 0.000000 4 H 2.132800 2.614441 1.110479 0.000000 5 H 2.149237 2.451578 1.107904 1.770891 0.000000 6 C 1.336982 2.121341 2.499864 3.116104 3.304152 7 H 2.121338 2.479670 3.496783 4.052573 4.204900 8 C 2.499926 3.496846 2.989746 3.583473 3.907284 9 H 3.116062 4.052575 3.583162 4.375657 4.306124 10 H 3.304335 4.205111 3.907402 4.306651 4.899770 11 C 2.863139 3.943768 2.529708 2.919536 3.478357 12 H 3.147995 4.138208 2.784579 2.741082 3.834107 13 H 3.915715 5.003086 3.491369 3.885363 4.324743 14 C 2.526281 3.491650 1.537109 2.180341 2.176806 15 H 2.918282 3.815915 2.174095 3.077290 2.421965 16 H 3.464512 4.342385 2.179421 2.430035 2.586853 6 7 8 9 10 6 C 0.000000 7 H 1.088500 0.000000 8 C 1.500857 2.194199 0.000000 9 H 2.132947 2.614781 1.110485 0.000000 10 H 2.149385 2.451740 1.107871 1.770939 0.000000 11 C 2.526242 3.491609 1.537143 2.180336 2.176682 12 H 2.917810 3.815389 2.174036 3.077298 2.421915 13 H 3.464459 4.342333 2.179334 2.429985 2.586464 14 C 2.863170 3.943823 2.529696 2.919286 3.478278 15 H 3.148482 4.138785 2.784765 2.740969 3.834148 16 H 3.915740 5.003124 3.491361 3.885118 4.324637 11 12 13 14 15 11 C 0.000000 12 H 1.107018 0.000000 13 H 1.104713 1.770465 0.000000 14 C 1.534658 2.172754 2.179563 0.000000 15 H 2.172837 3.087925 2.516883 1.107021 0.000000 16 H 2.179538 2.516909 2.499396 1.104731 1.770233 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 0.667323 1.306901 -0.043941 2 1 0 1.237376 2.233261 -0.085296 3 6 0 1.490486 0.053972 -0.114316 4 1 0 1.858356 -0.070226 -1.154705 5 1 0 2.394580 0.157772 0.517579 6 6 0 -0.666772 1.307182 0.043871 7 1 0 -1.236433 2.233799 0.085095 8 6 0 -1.490489 0.054556 0.114526 9 1 0 -1.858022 -0.069660 1.155039 10 1 0 -2.394692 0.158517 -0.517129 11 6 0 -0.701278 -1.193615 -0.312113 12 1 0 -0.616727 -1.218889 -1.415608 13 1 0 -1.250002 -2.107212 -0.021194 14 6 0 0.700763 -1.193963 0.311951 15 1 0 0.616326 -1.219749 1.415445 16 1 0 1.249039 -2.107809 0.020903 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7112859 4.5413096 2.5447447 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 146.4418495197 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 1\NEW with MOs\Product\product_min_pm6_symbroken.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000197 -0.000011 0.001462 Ang= 0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.618506426690E-02 A.U. after 9 cycles NFock= 8 Conv=0.62D-08 -V/T= 0.9997 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 -0.000049775 0.000008911 0.000011866 2 1 0.000003096 0.000007712 -0.000008032 3 6 0.000043919 0.000007513 -0.000000808 4 1 -0.000000637 -0.000005623 -0.000010456 5 1 -0.000011226 -0.000008261 0.000001834 6 6 0.000006892 -0.000006590 0.000002428 7 1 -0.000003514 -0.000000872 0.000005714 8 6 0.000003386 0.000014715 -0.000005085 9 1 0.000003496 0.000008189 0.000001533 10 1 -0.000000178 0.000013805 -0.000000055 11 6 0.000026202 0.000010986 0.000034448 12 1 -0.000000029 -0.000011577 -0.000012014 13 1 0.000003005 -0.000017454 -0.000011186 14 6 -0.000017404 -0.000025099 -0.000014100 15 1 -0.000011523 0.000008630 0.000011557 16 1 0.000004291 -0.000004985 -0.000007643 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049775 RMS 0.000014513 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000033171 RMS 0.000007967 Search for a local minimum. Step number 23 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 21 22 23 DE= -9.49D-07 DEPred=-9.31D-07 R= 1.02D+00 Trust test= 1.02D+00 RLast= 2.79D-02 DXMaxT set to 4.35D-01 ITU= 0 1 0 -1 1 -1 1 1 0 -1 1 0 -1 1 1 0 0 1 1 1 ITU= 1 1 0 Eigenvalues --- 0.00095 0.00275 0.00985 0.01558 0.01742 Eigenvalues --- 0.02932 0.03253 0.03991 0.04357 0.04636 Eigenvalues --- 0.04910 0.05247 0.05759 0.07405 0.08048 Eigenvalues --- 0.08360 0.09216 0.09401 0.09651 0.11546 Eigenvalues --- 0.12122 0.16023 0.16056 0.18502 0.19104 Eigenvalues --- 0.21571 0.24532 0.26012 0.27532 0.28039 Eigenvalues --- 0.28533 0.30489 0.30799 0.31536 0.32193 Eigenvalues --- 0.32721 0.33835 0.35057 0.35474 0.38213 Eigenvalues --- 0.43121 0.64558 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 RFO step: Lambda=-1.23614203D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.90017 0.14669 -0.04686 Iteration 1 RMS(Cart)= 0.00017722 RMS(Int)= 0.00000071 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05695 0.00001 0.00000 0.00001 0.00001 2.05696 R2 2.83609 0.00003 0.00005 0.00004 0.00009 2.83618 R3 2.52653 -0.00002 0.00000 -0.00004 -0.00003 2.52650 R4 2.09850 0.00001 0.00002 0.00001 0.00003 2.09853 R5 2.09364 -0.00001 0.00000 -0.00002 -0.00002 2.09362 R6 2.90472 0.00002 0.00000 0.00006 0.00006 2.90477 R7 2.05697 0.00000 0.00000 0.00000 0.00001 2.05697 R8 2.83621 -0.00002 -0.00004 -0.00002 -0.00006 2.83615 R9 2.09851 0.00000 0.00000 0.00000 0.00000 2.09852 R10 2.09357 0.00000 0.00002 -0.00002 0.00000 2.09357 R11 2.90478 0.00002 0.00005 0.00002 0.00007 2.90485 R12 2.09196 0.00001 0.00005 -0.00001 0.00004 2.09200 R13 2.08761 0.00001 -0.00001 0.00005 0.00004 2.08764 R14 2.90008 -0.00002 -0.00003 -0.00006 -0.00009 2.89999 R15 2.09197 0.00001 0.00003 0.00001 0.00004 2.09200 R16 2.08764 0.00001 -0.00002 0.00005 0.00003 2.08767 A1 2.00586 0.00000 0.00003 -0.00002 0.00001 2.00586 A2 2.12339 0.00000 -0.00001 0.00000 -0.00001 2.12338 A3 2.15383 0.00000 -0.00002 0.00002 0.00000 2.15383 A4 1.89547 0.00001 0.00000 0.00005 0.00005 1.89553 A5 1.92050 0.00000 0.00003 0.00000 0.00004 1.92054 A6 1.96382 -0.00001 -0.00001 -0.00006 -0.00006 1.96376 A7 1.84887 0.00000 0.00000 0.00006 0.00006 1.84893 A8 1.91687 0.00000 -0.00002 0.00001 -0.00001 1.91686 A9 1.91469 0.00000 -0.00001 -0.00006 -0.00006 1.91462 A10 2.12337 0.00000 0.00000 0.00001 0.00002 2.12339 A11 2.15383 0.00000 0.00001 -0.00001 0.00001 2.15384 A12 2.00586 0.00000 -0.00002 -0.00001 -0.00003 2.00584 A13 1.89559 -0.00001 -0.00004 -0.00005 -0.00008 1.89551 A14 1.92067 -0.00001 -0.00001 -0.00010 -0.00012 1.92055 A15 1.96368 0.00001 0.00005 0.00002 0.00007 1.96375 A16 1.84897 0.00000 0.00000 0.00002 0.00002 1.84899 A17 1.91682 0.00000 0.00001 0.00001 0.00002 1.91684 A18 1.91451 0.00001 -0.00001 0.00009 0.00009 1.91460 A19 1.91179 0.00000 0.00003 0.00002 0.00005 1.91184 A20 1.92134 0.00001 -0.00003 0.00013 0.00010 1.92144 A21 1.93518 0.00000 0.00004 0.00000 0.00004 1.93522 A22 1.85622 -0.00001 0.00004 -0.00019 -0.00015 1.85607 A23 1.91301 0.00000 -0.00002 -0.00001 -0.00002 1.91299 A24 1.92465 0.00000 -0.00007 0.00004 -0.00003 1.92462 A25 1.93523 0.00000 0.00000 -0.00003 -0.00003 1.93520 A26 1.91191 0.00000 0.00000 -0.00002 -0.00002 1.91189 A27 1.92149 0.00000 0.00000 0.00001 0.00001 1.92150 A28 1.91312 0.00000 0.00000 -0.00008 -0.00007 1.91304 A29 1.92460 0.00000 -0.00003 0.00005 0.00002 1.92462 A30 1.85584 0.00000 0.00002 0.00007 0.00009 1.85594 D1 -1.27766 0.00000 -0.00023 0.00010 -0.00013 -1.27779 D2 0.73879 0.00001 -0.00021 0.00020 0.00000 0.73878 D3 2.87967 0.00000 -0.00020 0.00009 -0.00011 2.87956 D4 1.84795 0.00000 -0.00019 0.00001 -0.00018 1.84778 D5 -2.41879 0.00001 -0.00016 0.00011 -0.00005 -2.41884 D6 -0.27791 0.00000 -0.00015 0.00000 -0.00016 -0.27806 D7 -0.00814 0.00000 0.00007 -0.00023 -0.00016 -0.00830 D8 -3.13263 0.00000 0.00008 -0.00028 -0.00020 -3.13283 D9 -3.13271 0.00000 0.00003 -0.00013 -0.00010 -3.13281 D10 0.02599 0.00000 0.00003 -0.00018 -0.00015 0.02584 D11 0.77151 0.00000 0.00009 0.00013 0.00022 0.77173 D12 -1.34222 0.00001 0.00008 0.00026 0.00034 -1.34188 D13 2.90610 0.00000 0.00005 0.00018 0.00023 2.90633 D14 -1.34216 0.00000 0.00011 0.00009 0.00020 -1.34195 D15 2.82730 0.00001 0.00010 0.00022 0.00033 2.82763 D16 0.79243 0.00000 0.00007 0.00014 0.00022 0.79265 D17 2.91565 0.00000 0.00013 0.00005 0.00017 2.91583 D18 0.80192 0.00001 0.00012 0.00018 0.00030 0.80222 D19 -1.23294 0.00000 0.00009 0.00010 0.00019 -1.23275 D20 1.84743 0.00001 0.00017 0.00023 0.00040 1.84783 D21 -2.41903 0.00000 0.00014 0.00017 0.00031 -2.41872 D22 -0.27836 0.00000 0.00015 0.00023 0.00039 -0.27797 D23 -1.27811 0.00001 0.00017 0.00018 0.00035 -1.27775 D24 0.73862 0.00000 0.00014 0.00012 0.00027 0.73889 D25 2.87929 0.00000 0.00016 0.00018 0.00034 2.87963 D26 -1.34157 0.00000 -0.00022 -0.00009 -0.00031 -1.34188 D27 2.90645 0.00000 -0.00027 0.00005 -0.00022 2.90623 D28 0.77192 0.00000 -0.00019 -0.00008 -0.00027 0.77165 D29 2.82793 0.00000 -0.00021 -0.00005 -0.00026 2.82767 D30 0.79276 0.00000 -0.00026 0.00009 -0.00017 0.79259 D31 -1.34177 0.00000 -0.00018 -0.00004 -0.00023 -1.34199 D32 0.80256 0.00000 -0.00021 -0.00013 -0.00035 0.80221 D33 -1.23261 0.00000 -0.00026 0.00001 -0.00026 -1.23286 D34 2.91605 0.00000 -0.00018 -0.00013 -0.00031 2.91574 D35 -1.03522 0.00000 0.00008 -0.00008 0.00000 -1.03522 D36 1.07779 0.00000 0.00009 -0.00018 -0.00009 1.07770 D37 3.11518 0.00000 0.00010 -0.00011 -0.00001 3.11518 D38 1.07755 0.00001 0.00014 -0.00006 0.00008 1.07762 D39 -3.09262 0.00000 0.00015 -0.00016 -0.00001 -3.09264 D40 -1.05523 0.00001 0.00016 -0.00009 0.00007 -1.05516 D41 3.11536 -0.00001 0.00014 -0.00027 -0.00013 3.11523 D42 -1.05481 -0.00001 0.00015 -0.00037 -0.00022 -1.05503 D43 0.98258 -0.00001 0.00016 -0.00030 -0.00014 0.98244 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000753 0.001800 YES RMS Displacement 0.000177 0.001200 YES Predicted change in Energy=-1.948168D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0885 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5008 -DE/DX = 0.0 ! ! R3 R(1,6) 1.337 -DE/DX = 0.0 ! ! R4 R(3,4) 1.1105 -DE/DX = 0.0 ! ! R5 R(3,5) 1.1079 -DE/DX = 0.0 ! ! R6 R(3,14) 1.5371 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0885 -DE/DX = 0.0 ! ! R8 R(6,8) 1.5009 -DE/DX = 0.0 ! ! R9 R(8,9) 1.1105 -DE/DX = 0.0 ! ! R10 R(8,10) 1.1079 -DE/DX = 0.0 ! ! R11 R(8,11) 1.5371 -DE/DX = 0.0 ! ! R12 R(11,12) 1.107 -DE/DX = 0.0 ! ! R13 R(11,13) 1.1047 -DE/DX = 0.0 ! ! R14 R(11,14) 1.5347 -DE/DX = 0.0 ! ! R15 R(14,15) 1.107 -DE/DX = 0.0 ! ! R16 R(14,16) 1.1047 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.9272 -DE/DX = 0.0 ! ! A2 A(2,1,6) 121.6612 -DE/DX = 0.0 ! ! A3 A(3,1,6) 123.4051 -DE/DX = 0.0 ! ! A4 A(1,3,4) 108.6024 -DE/DX = 0.0 ! ! A5 A(1,3,5) 110.0368 -DE/DX = 0.0 ! ! A6 A(1,3,14) 112.5188 -DE/DX = 0.0 ! ! A7 A(4,3,5) 105.9322 -DE/DX = 0.0 ! ! A8 A(4,3,14) 109.8288 -DE/DX = 0.0 ! ! A9 A(5,3,14) 109.7036 -DE/DX = 0.0 ! ! A10 A(1,6,7) 121.6602 -DE/DX = 0.0 ! ! A11 A(1,6,8) 123.4056 -DE/DX = 0.0 ! ! A12 A(7,6,8) 114.9276 -DE/DX = 0.0 ! ! A13 A(6,8,9) 108.6092 -DE/DX = 0.0 ! ! A14 A(6,8,10) 110.0461 -DE/DX = 0.0 ! ! A15 A(6,8,11) 112.5107 -DE/DX = 0.0 ! ! A16 A(9,8,10) 105.9382 -DE/DX = 0.0 ! ! A17 A(9,8,11) 109.8258 -DE/DX = 0.0 ! ! A18 A(10,8,11) 109.6936 -DE/DX = 0.0 ! ! A19 A(8,11,12) 109.5374 -DE/DX = 0.0 ! ! A20 A(8,11,13) 110.0849 -DE/DX = 0.0 ! ! A21 A(8,11,14) 110.8779 -DE/DX = 0.0 ! ! A22 A(12,11,13) 106.3535 -DE/DX = 0.0 ! ! A23 A(12,11,14) 109.6072 -DE/DX = 0.0 ! ! A24 A(13,11,14) 110.2742 -DE/DX = 0.0 ! ! A25 A(3,14,11) 110.8805 -DE/DX = 0.0 ! ! A26 A(3,14,15) 109.5441 -DE/DX = 0.0 ! ! A27 A(3,14,16) 110.093 -DE/DX = 0.0 ! ! A28 A(11,14,15) 109.6135 -DE/DX = 0.0 ! ! A29 A(11,14,16) 110.2712 -DE/DX = 0.0 ! ! A30 A(15,14,16) 106.332 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -73.2044 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 42.3295 -DE/DX = 0.0 ! ! D3 D(2,1,3,14) 164.9927 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) 105.88 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) -138.5862 -DE/DX = 0.0 ! ! D6 D(6,1,3,14) -15.9229 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) -0.4666 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -179.4865 -DE/DX = 0.0 ! ! D9 D(3,1,6,7) -179.491 -DE/DX = 0.0 ! ! D10 D(3,1,6,8) 1.489 -DE/DX = 0.0 ! ! D11 D(1,3,14,11) 44.2042 -DE/DX = 0.0 ! ! D12 D(1,3,14,15) -76.9037 -DE/DX = 0.0 ! ! D13 D(1,3,14,16) 166.5072 -DE/DX = 0.0 ! ! D14 D(4,3,14,11) -76.8999 -DE/DX = 0.0 ! ! D15 D(4,3,14,15) 161.9922 -DE/DX = 0.0 ! ! D16 D(4,3,14,16) 45.4031 -DE/DX = 0.0 ! ! D17 D(5,3,14,11) 167.0546 -DE/DX = 0.0 ! ! D18 D(5,3,14,15) 45.9468 -DE/DX = 0.0 ! ! D19 D(5,3,14,16) -70.6424 -DE/DX = 0.0 ! ! D20 D(1,6,8,9) 105.8499 -DE/DX = 0.0 ! ! D21 D(1,6,8,10) -138.6001 -DE/DX = 0.0 ! ! D22 D(1,6,8,11) -15.9486 -DE/DX = 0.0 ! ! D23 D(7,6,8,9) -73.2302 -DE/DX = 0.0 ! ! D24 D(7,6,8,10) 42.3198 -DE/DX = 0.0 ! ! D25 D(7,6,8,11) 164.9713 -DE/DX = 0.0 ! ! D26 D(6,8,11,12) -76.8663 -DE/DX = 0.0 ! ! D27 D(6,8,11,13) 166.5271 -DE/DX = 0.0 ! ! D28 D(6,8,11,14) 44.2276 -DE/DX = 0.0 ! ! D29 D(9,8,11,12) 162.0285 -DE/DX = 0.0 ! ! D30 D(9,8,11,13) 45.4219 -DE/DX = 0.0 ! ! D31 D(9,8,11,14) -76.8776 -DE/DX = 0.0 ! ! D32 D(10,8,11,12) 45.9833 -DE/DX = 0.0 ! ! D33 D(10,8,11,13) -70.6233 -DE/DX = 0.0 ! ! D34 D(10,8,11,14) 167.0772 -DE/DX = 0.0 ! ! D35 D(8,11,14,3) -59.3139 -DE/DX = 0.0 ! ! D36 D(8,11,14,15) 61.753 -DE/DX = 0.0 ! ! D37 D(8,11,14,16) 178.4869 -DE/DX = 0.0 ! ! D38 D(12,11,14,3) 61.7388 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) -177.1943 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) -60.4604 -DE/DX = 0.0 ! ! D41 D(13,11,14,3) 178.4969 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) -60.4362 -DE/DX = 0.0 ! ! D43 D(13,11,14,16) 56.2977 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.656745 1.308321 0.054060 2 1 0 1.212532 2.244160 0.064898 3 6 0 1.497886 0.074834 -0.098827 4 1 0 1.858659 0.019839 -1.147627 5 1 0 2.405700 0.153933 0.531307 6 6 0 -0.676406 1.282688 0.151897 7 1 0 -1.259461 2.196187 0.253865 8 6 0 -1.480700 0.015532 0.152351 9 1 0 -1.837427 -0.177400 1.186131 10 1 0 -2.391722 0.143768 -0.464879 11 6 0 -0.676622 -1.192059 -0.355578 12 1 0 -0.601142 -1.148855 -1.459174 13 1 0 -1.209141 -2.130012 -0.116708 14 6 0 0.730553 -1.208747 0.256594 15 1 0 0.655948 -1.302908 1.357077 16 1 0 1.289900 -2.094634 -0.093784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088491 0.000000 3 C 1.500794 2.194131 0.000000 4 H 2.132800 2.614441 1.110479 0.000000 5 H 2.149237 2.451578 1.107904 1.770891 0.000000 6 C 1.336982 2.121341 2.499864 3.116104 3.304152 7 H 2.121338 2.479670 3.496783 4.052573 4.204900 8 C 2.499926 3.496846 2.989746 3.583473 3.907284 9 H 3.116062 4.052575 3.583162 4.375657 4.306124 10 H 3.304335 4.205111 3.907402 4.306651 4.899770 11 C 2.863139 3.943768 2.529708 2.919536 3.478357 12 H 3.147995 4.138208 2.784579 2.741082 3.834107 13 H 3.915715 5.003086 3.491369 3.885363 4.324743 14 C 2.526281 3.491650 1.537109 2.180341 2.176806 15 H 2.918282 3.815915 2.174095 3.077290 2.421965 16 H 3.464512 4.342385 2.179421 2.430035 2.586853 6 7 8 9 10 6 C 0.000000 7 H 1.088500 0.000000 8 C 1.500857 2.194199 0.000000 9 H 2.132947 2.614781 1.110485 0.000000 10 H 2.149385 2.451740 1.107871 1.770939 0.000000 11 C 2.526242 3.491609 1.537143 2.180336 2.176682 12 H 2.917810 3.815389 2.174036 3.077298 2.421915 13 H 3.464459 4.342333 2.179334 2.429985 2.586464 14 C 2.863170 3.943823 2.529696 2.919286 3.478278 15 H 3.148482 4.138785 2.784765 2.740969 3.834148 16 H 3.915740 5.003124 3.491361 3.885118 4.324637 11 12 13 14 15 11 C 0.000000 12 H 1.107018 0.000000 13 H 1.104713 1.770465 0.000000 14 C 1.534658 2.172754 2.179563 0.000000 15 H 2.172837 3.087925 2.516883 1.107021 0.000000 16 H 2.179538 2.516909 2.499396 1.104731 1.770233 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 0.667323 1.306901 -0.043941 2 1 0 1.237376 2.233261 -0.085296 3 6 0 1.490486 0.053972 -0.114316 4 1 0 1.858356 -0.070226 -1.154705 5 1 0 2.394580 0.157772 0.517579 6 6 0 -0.666772 1.307182 0.043871 7 1 0 -1.236433 2.233799 0.085095 8 6 0 -1.490489 0.054556 0.114526 9 1 0 -1.858022 -0.069660 1.155039 10 1 0 -2.394692 0.158517 -0.517129 11 6 0 -0.701278 -1.193615 -0.312113 12 1 0 -0.616727 -1.218889 -1.415608 13 1 0 -1.250002 -2.107212 -0.021194 14 6 0 0.700763 -1.193963 0.311951 15 1 0 0.616326 -1.219749 1.415445 16 1 0 1.249039 -2.107809 0.020903 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7112859 4.5413096 2.5447447 ********************************************************************** 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 -- -1.07419 -0.94994 -0.94372 -0.78955 -0.76557 Alpha occ. eigenvalues -- -0.64368 -0.61394 -0.55265 -0.52877 -0.50813 Alpha occ. eigenvalues -- -0.48656 -0.47826 -0.47268 -0.41843 -0.41194 Alpha occ. eigenvalues -- -0.40130 -0.34559 Alpha virt. eigenvalues -- 0.05574 0.15171 0.15376 0.16945 0.17365 Alpha virt. eigenvalues -- 0.18257 0.20904 0.21339 0.21870 0.22411 Alpha virt. eigenvalues -- 0.22837 0.23396 0.23762 0.23942 0.24170 Alpha virt. eigenvalues -- 0.24414 0.24682 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.07419 -0.94994 -0.94372 -0.78955 -0.76557 1 1 C 1S 0.33877 0.20567 0.45341 -0.18030 0.25650 2 1PX -0.06329 0.16344 -0.13841 0.22767 0.18866 3 1PY -0.09561 -0.08119 0.05797 -0.17473 0.01227 4 1PZ 0.00419 -0.00982 0.00669 -0.01883 -0.04217 5 2 H 1S 0.10639 0.10362 0.19793 -0.09718 0.18346 6 3 C 1S 0.35179 0.47040 0.01371 0.37327 0.06221 7 1PX -0.09827 0.01245 -0.01792 0.14536 0.01422 8 1PY -0.01017 0.00236 0.18628 0.02911 0.26156 9 1PZ 0.01704 0.01382 -0.01432 -0.02722 -0.08788 10 4 H 1S 0.13934 0.20671 -0.00178 0.20598 0.06211 11 5 H 1S 0.12828 0.22265 0.00375 0.22803 0.01970 12 6 C 1S 0.33874 -0.20443 0.45396 -0.18050 -0.25643 13 1PX 0.06328 0.16382 0.13799 -0.22758 0.18880 14 1PY -0.09562 0.08127 0.05768 -0.17464 -0.01222 15 1PZ -0.00418 -0.00986 -0.00666 0.01885 -0.04219 16 7 H 1S 0.10637 -0.10308 0.19820 -0.09733 -0.18341 17 8 C 1S 0.35174 -0.47036 0.01502 0.37327 -0.06255 18 1PX 0.09827 0.01248 0.01796 -0.14533 0.01422 19 1PY -0.01023 -0.00182 0.18624 0.02894 -0.26158 20 1PZ -0.01707 0.01389 0.01428 0.02719 -0.08791 21 9 H 1S 0.13932 -0.20669 -0.00121 0.20594 -0.06228 22 10 H 1S 0.12826 -0.22265 0.00436 0.22804 -0.01988 23 11 C 1S 0.37251 -0.22699 -0.36310 -0.20694 0.36631 24 1PX 0.04602 0.15020 -0.06413 -0.15564 -0.16473 25 1PY 0.07605 -0.07415 0.06424 0.15983 -0.05117 26 1PZ 0.04220 -0.00842 -0.02666 0.00495 -0.11790 27 12 H 1S 0.15404 -0.08970 -0.15290 -0.10271 0.22763 28 13 H 1S 0.13759 -0.11178 -0.18034 -0.12491 0.22131 29 14 C 1S 0.37252 0.22592 -0.36379 -0.20724 -0.36610 30 1PX -0.04598 0.15042 0.06372 0.15556 -0.16487 31 1PY 0.07608 0.07426 0.06401 0.15981 0.05112 32 1PZ -0.04219 -0.00831 0.02667 -0.00499 -0.11791 33 15 H 1S 0.15403 0.08926 -0.15320 -0.10289 -0.22756 34 16 H 1S 0.13759 0.11125 -0.18068 -0.12511 -0.22119 6 7 8 9 10 O O O O O Eigenvalues -- -0.64368 -0.61394 -0.55265 -0.52877 -0.50813 1 1 C 1S 0.25454 0.01565 -0.14197 0.00065 -0.00382 2 1PX 0.17418 0.18380 -0.06972 0.06661 -0.46465 3 1PY 0.10007 0.36174 -0.11027 -0.01717 0.04204 4 1PZ 0.06533 -0.01104 0.15674 -0.08700 0.01304 5 2 H 1S 0.23664 0.27336 -0.17104 0.01758 -0.16175 6 3 C 1S -0.16409 0.00411 0.11728 0.00857 0.02502 7 1PX -0.11767 0.31398 0.20617 -0.04353 0.11081 8 1PY 0.16418 -0.00033 0.06485 0.06022 -0.30177 9 1PZ 0.19081 -0.01233 0.25325 -0.44363 -0.10581 10 4 H 1S -0.22962 0.08189 -0.06688 0.28340 0.13598 11 5 H 1S -0.05863 0.16968 0.28163 -0.20089 0.01248 12 6 C 1S -0.25451 0.01582 0.14197 0.00072 -0.00382 13 1PX 0.17410 -0.18377 -0.06961 -0.06665 0.46466 14 1PY -0.09992 0.36187 0.11029 -0.01709 0.04195 15 1PZ 0.06535 0.01093 0.15668 0.08703 -0.01318 16 7 H 1S -0.23650 0.27352 0.17100 0.01766 -0.16169 17 8 C 1S 0.16409 0.00403 -0.11729 0.00856 0.02494 18 1PX -0.11788 -0.31386 0.20619 0.04373 -0.11106 19 1PY -0.16415 -0.00013 -0.06494 0.06019 -0.30171 20 1PZ 0.19090 0.01218 0.25304 0.44369 0.10570 21 9 H 1S 0.22971 0.08165 0.06681 0.28344 0.13590 22 10 H 1S 0.05873 0.16967 -0.28156 -0.20097 0.01263 23 11 C 1S -0.13326 0.01389 0.12673 -0.00852 -0.04561 24 1PX -0.06075 -0.12900 -0.14905 0.20580 -0.30961 25 1PY 0.05457 -0.26604 -0.16448 -0.14214 -0.02818 26 1PZ 0.29150 -0.03634 0.23899 0.26221 0.05543 27 12 H 1S -0.25369 0.03058 -0.11174 -0.17188 -0.07833 28 13 H 1S -0.02309 0.19011 0.25649 0.05763 0.11953 29 14 C 1S 0.13324 0.01379 -0.12671 -0.00855 -0.04561 30 1PX -0.06072 0.12889 -0.14894 -0.20587 0.30957 31 1PY -0.05484 -0.26610 0.16446 -0.14194 -0.02815 32 1PZ 0.29148 0.03617 0.23905 -0.26225 -0.05540 33 15 H 1S 0.25368 0.03051 0.11173 -0.17190 -0.07829 34 16 H 1S 0.02324 0.19008 -0.25645 0.05758 0.11940 11 12 13 14 15 O O O O O Eigenvalues -- -0.48656 -0.47826 -0.47268 -0.41843 -0.41194 1 1 C 1S -0.07100 0.03477 -0.04218 0.00508 0.02504 2 1PX 0.04389 0.03521 -0.00536 0.11815 0.23177 3 1PY 0.33649 0.07371 0.28153 -0.00759 -0.03049 4 1PZ -0.00829 0.26871 -0.01364 -0.06576 0.00286 5 2 H 1S 0.19572 0.07648 0.16565 0.05349 0.10180 6 3 C 1S 0.01583 -0.01644 -0.09651 -0.01736 0.03024 7 1PX -0.04432 -0.01532 0.45969 -0.16609 -0.29138 8 1PY -0.32312 -0.09581 0.00624 -0.00871 -0.07700 9 1PZ -0.03151 0.35514 -0.04814 -0.24074 0.11460 10 4 H 1S 0.04723 -0.25448 0.09884 0.14014 -0.15118 11 5 H 1S -0.05382 0.12910 0.21922 -0.23890 -0.13759 12 6 C 1S -0.07107 -0.03471 0.04214 0.00506 0.02503 13 1PX -0.04370 0.03542 -0.00528 -0.11815 -0.23181 14 1PY 0.33650 -0.07396 -0.28138 -0.00746 -0.03100 15 1PZ 0.00851 0.26869 -0.01359 0.06570 -0.00279 16 7 H 1S 0.19566 -0.07673 -0.16565 0.05352 0.10135 17 8 C 1S 0.01578 0.01643 0.09652 -0.01739 0.03027 18 1PX 0.04400 -0.01545 0.45967 0.16603 0.29142 19 1PY -0.32297 0.09612 -0.00667 -0.00874 -0.07649 20 1PZ 0.03199 0.35514 -0.04810 0.24078 -0.11467 21 9 H 1S 0.04762 0.25451 -0.09866 0.14023 -0.15122 22 10 H 1S -0.05390 -0.12892 -0.21931 -0.23886 -0.13759 23 11 C 1S 0.06607 0.01047 0.04028 -0.03223 0.00497 24 1PX 0.09592 0.15569 -0.00828 -0.27625 -0.36249 25 1PY 0.39087 -0.03182 0.28879 0.04200 0.00603 26 1PZ 0.08571 -0.31739 0.03432 -0.39007 0.24454 27 12 H 1S -0.02916 0.24709 -0.01036 0.29083 -0.23042 28 13 H 1S -0.23250 -0.09831 -0.15573 -0.01643 0.20835 29 14 C 1S 0.06609 -0.01055 -0.04029 -0.03226 0.00500 30 1PX -0.09558 0.15585 -0.00832 0.27625 0.36254 31 1PY 0.39119 0.03129 -0.28857 0.04194 0.00639 32 1PZ -0.08594 -0.31721 0.03436 0.39010 -0.24456 33 15 H 1S -0.02947 -0.24700 0.01048 0.29084 -0.23041 34 16 H 1S -0.23254 0.09862 0.15560 -0.01657 0.20805 16 17 18 19 20 O O V V V Eigenvalues -- -0.40130 -0.34559 0.05574 0.15171 0.15376 1 1 C 1S -0.00562 0.00021 -0.00088 -0.09778 0.01304 2 1PX -0.02677 0.03984 -0.04907 -0.10142 0.11245 3 1PY 0.33266 0.00746 0.00020 0.27052 -0.02540 4 1PZ -0.03176 0.62641 -0.68991 0.03735 0.00051 5 2 H 1S 0.24159 0.00378 -0.00205 -0.15867 -0.07914 6 3 C 1S -0.00213 -0.00037 -0.00799 -0.01844 -0.11417 7 1PX 0.00730 -0.01552 0.00961 0.01640 0.23306 8 1PY -0.38128 -0.00587 0.01537 0.47109 0.17770 9 1PZ -0.03466 -0.21405 0.01015 -0.06405 -0.06438 10 4 H 1S 0.06529 0.18923 -0.11216 0.00760 -0.03369 11 5 H 1S -0.04332 -0.13321 0.08200 -0.01042 -0.13897 12 6 C 1S 0.00561 -0.00023 -0.00090 -0.09784 -0.01348 13 1PX -0.02659 0.03987 0.04909 0.10108 0.11293 14 1PY -0.33268 -0.00736 0.00031 0.27047 0.02666 15 1PZ -0.03168 0.62643 0.68991 -0.03743 0.00036 16 7 H 1S -0.24177 -0.00379 -0.00204 -0.15898 0.07834 17 8 C 1S 0.00209 0.00035 -0.00799 -0.01893 0.11407 18 1PX 0.00695 -0.01554 -0.00960 -0.01733 0.23288 19 1PY 0.38151 0.00585 0.01539 0.47218 -0.17549 20 1PZ -0.03451 -0.21398 -0.01013 0.06440 -0.06414 21 9 H 1S -0.06511 -0.18919 -0.11216 0.00742 0.03368 22 10 H 1S 0.04355 0.13314 0.08196 -0.01112 0.13892 23 11 C 1S -0.01654 0.00370 0.02058 0.11103 0.05700 24 1PX 0.00528 -0.04034 -0.01802 -0.13238 0.54851 25 1PY -0.33765 0.03797 0.03036 0.30876 -0.19192 26 1PZ 0.04171 0.04004 0.01119 0.08378 0.09634 27 12 H 1S -0.03850 -0.04042 -0.00443 0.00870 0.00180 28 13 H 1S 0.24233 -0.00111 0.00175 0.14595 0.08028 29 14 C 1S 0.01655 -0.00368 0.02056 0.11126 -0.05645 30 1PX 0.00480 -0.04036 0.01800 0.12989 0.54924 31 1PY 0.33755 -0.03789 0.03032 0.30768 0.19315 32 1PZ 0.04215 0.04007 -0.01117 -0.08406 0.09595 33 15 H 1S 0.03880 0.04047 -0.00443 0.00865 -0.00174 34 16 H 1S -0.24263 0.00106 0.00176 0.14630 -0.07961 21 22 23 24 25 V V V V V Eigenvalues -- 0.16945 0.17365 0.18257 0.20904 0.21339 1 1 C 1S -0.17039 -0.16437 -0.10562 0.05476 -0.03637 2 1PX -0.17946 -0.12844 -0.29063 -0.17639 -0.01744 3 1PY 0.22494 0.28722 0.15682 -0.03079 0.01956 4 1PZ 0.02114 -0.02398 0.00924 0.03878 0.08690 5 2 H 1S 0.05033 -0.05811 0.13515 0.07789 0.02220 6 3 C 1S -0.01153 0.25464 0.14211 0.01932 0.01402 7 1PX -0.04334 -0.40693 -0.26212 -0.17454 -0.15904 8 1PY 0.43501 0.04376 0.12544 -0.04994 -0.01440 9 1PZ -0.08178 0.14255 0.14935 -0.26839 -0.38533 10 4 H 1S -0.00859 0.10252 0.16318 -0.22928 -0.33402 11 5 H 1S 0.07351 0.06484 -0.00759 0.29080 0.34287 12 6 C 1S 0.17024 -0.16460 0.10551 -0.05480 -0.03607 13 1PX -0.17944 0.12880 -0.29062 -0.17637 0.01822 14 1PY -0.22454 0.28744 -0.15654 0.03106 0.01934 15 1PZ 0.02121 0.02391 0.00930 0.03847 -0.08706 16 7 H 1S -0.05047 -0.05800 -0.13517 -0.07800 0.02254 17 8 C 1S 0.01161 0.25475 -0.14198 -0.01921 0.01411 18 1PX -0.04319 0.40711 -0.26191 -0.17405 0.15969 19 1PY -0.43474 0.04399 -0.12531 0.04999 -0.01464 20 1PZ -0.08181 -0.14270 0.14930 -0.26701 0.38636 21 9 H 1S 0.00869 0.10256 -0.16305 0.22809 -0.33499 22 10 H 1S -0.07337 0.06488 0.00759 -0.28965 0.34391 23 11 C 1S -0.20441 -0.12853 0.19083 0.10847 -0.02851 24 1PX -0.07806 0.12095 0.18684 0.21408 -0.07834 25 1PY -0.25412 -0.23924 0.08551 0.21009 -0.07354 26 1PZ -0.23642 -0.11068 0.29487 -0.10221 0.15201 27 12 H 1S -0.11202 -0.03996 0.18301 -0.22263 0.18768 28 13 H 1S -0.03364 -0.01096 -0.09408 0.23125 -0.12333 29 14 C 1S 0.20440 -0.12860 -0.19096 -0.10850 -0.02811 30 1PX -0.07795 -0.12108 0.18672 0.21445 0.07751 31 1PY 0.25422 -0.23927 -0.08573 -0.21064 -0.07280 32 1PZ -0.23630 0.11061 0.29493 -0.10315 -0.15157 33 15 H 1S 0.11200 -0.03990 -0.18304 0.22358 0.18678 34 16 H 1S 0.03369 -0.01097 0.09419 -0.23212 -0.12250 26 27 28 29 30 V V V V V Eigenvalues -- 0.21870 0.22411 0.22837 0.23396 0.23762 1 1 C 1S -0.14891 -0.04766 -0.43904 -0.23783 0.07796 2 1PX -0.10288 -0.01377 0.26863 -0.19611 -0.32228 3 1PY -0.15996 0.02582 -0.01141 -0.16101 -0.32289 4 1PZ 0.02442 -0.02541 -0.01020 -0.01098 0.01676 5 2 H 1S 0.28713 0.02409 0.20981 0.36682 0.32595 6 3 C 1S -0.12643 0.04602 0.28329 -0.06848 0.03510 7 1PX -0.11452 0.02561 0.01725 -0.02586 0.19967 8 1PY -0.02092 0.04428 0.01985 0.15815 -0.03647 9 1PZ -0.08093 0.31890 -0.08095 0.14698 0.01497 10 4 H 1S 0.03813 0.25067 -0.25773 0.18190 -0.06424 11 5 H 1S 0.21508 -0.23375 -0.16098 -0.03312 -0.16168 12 6 C 1S -0.14901 0.04728 0.43917 -0.23760 -0.07831 13 1PX 0.10276 -0.01350 0.26853 0.19624 -0.32181 14 1PY -0.15991 -0.02612 0.01146 -0.16101 0.32294 15 1PZ -0.02433 -0.02540 -0.01018 0.01100 0.01663 16 7 H 1S 0.28711 -0.02346 -0.21008 0.36669 -0.32549 17 8 C 1S -0.12634 -0.04618 -0.28328 -0.06852 -0.03429 18 1PX 0.11438 0.02583 0.01727 0.02590 0.19928 19 1PY -0.02084 -0.04418 -0.01988 0.15815 0.03653 20 1PZ 0.08023 0.31882 -0.08095 -0.14720 0.01531 21 9 H 1S 0.03864 -0.25047 0.25773 0.18212 0.06334 22 10 H 1S 0.21453 0.23392 0.16103 -0.03318 0.16112 23 11 C 1S -0.12862 0.01834 0.05133 0.03215 0.14526 24 1PX 0.14959 0.07366 -0.01639 -0.13689 -0.03998 25 1PY 0.21201 0.23761 0.08458 -0.07599 -0.14662 26 1PZ -0.18865 -0.25272 0.02703 0.23827 -0.06372 27 12 H 1S -0.12416 -0.26840 -0.01019 0.19549 -0.14808 28 13 H 1S 0.37427 0.27165 0.00195 -0.19465 -0.19162 29 14 C 1S -0.12863 -0.01855 -0.05143 0.03219 -0.14518 30 1PX -0.14934 0.07346 -0.01651 0.13673 -0.04001 31 1PY 0.21211 -0.23735 -0.08452 -0.07573 0.14665 32 1PZ 0.18890 -0.25281 0.02706 -0.23803 -0.06345 33 15 H 1S -0.12429 0.26849 0.01018 0.19521 0.14787 34 16 H 1S 0.37431 -0.27129 -0.00180 -0.19436 0.19167 31 32 33 34 V V V V Eigenvalues -- 0.23942 0.24170 0.24414 0.24682 1 1 C 1S -0.14771 0.06202 0.05013 -0.23634 2 1PX -0.14429 0.09696 0.04280 0.23014 3 1PY -0.02877 0.23127 0.03680 -0.20110 4 1PZ 0.02338 -0.01041 -0.02336 -0.01840 5 2 H 1S 0.18871 -0.24413 -0.07397 0.18788 6 3 C 1S 0.37882 0.10729 0.07037 -0.30936 7 1PX 0.18786 -0.06601 0.03347 -0.17648 8 1PY 0.04358 -0.05303 -0.08492 -0.02561 9 1PZ -0.09208 0.01182 0.09176 0.05261 10 4 H 1S -0.34386 -0.04453 -0.00548 0.25734 11 5 H 1S -0.30951 -0.03042 -0.10598 0.25752 12 6 C 1S -0.14750 -0.06193 0.04969 0.23646 13 1PX 0.14509 0.09676 -0.04313 0.23013 14 1PY -0.02984 -0.23134 0.03656 0.20105 15 1PZ -0.02343 -0.01037 0.02339 -0.01840 16 7 H 1S 0.18965 0.24403 -0.07366 -0.18803 17 8 C 1S 0.37872 -0.10773 0.07000 0.30947 18 1PX -0.18835 -0.06580 -0.03324 -0.17655 19 1PY 0.04351 0.05306 -0.08490 0.02550 20 1PZ 0.09202 0.01179 -0.09185 0.05251 21 9 H 1S -0.34385 0.04490 -0.00513 -0.25736 22 10 H 1S -0.30988 0.03079 -0.10565 -0.25774 23 11 C 1S -0.00632 0.38481 -0.36160 0.11588 24 1PX 0.05963 -0.00741 0.12243 0.05384 25 1PY -0.01803 -0.10892 0.09220 -0.10911 26 1PZ -0.08645 -0.07683 0.25046 -0.03890 27 12 H 1S -0.05733 -0.31227 0.41657 -0.10803 28 13 H 1S 0.04512 -0.29752 0.25472 -0.10281 29 14 C 1S -0.00638 -0.38465 -0.36159 -0.11633 30 1PX -0.05954 -0.00725 -0.12255 0.05371 31 1PY -0.01826 0.10899 0.09241 0.10924 32 1PZ 0.08648 -0.07681 -0.25042 -0.03914 33 15 H 1S -0.05731 0.31216 0.41653 0.10850 34 16 H 1S 0.04496 0.29738 0.25483 0.10316 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10973 2 1PX 0.04116 0.99959 3 1PY 0.04518 0.03500 1.02896 4 1PZ -0.00067 -0.00120 -0.00289 1.01836 5 2 H 1S 0.56868 0.41801 0.68292 -0.03005 0.86797 6 3 C 1S 0.23081 0.21603 -0.37402 -0.01535 -0.02031 7 1PX -0.28227 -0.15590 0.38485 0.02504 0.01853 8 1PY 0.39325 0.34595 -0.46671 -0.02608 -0.02248 9 1PZ 0.03088 0.03043 -0.04558 0.14619 -0.00531 10 4 H 1S -0.00015 -0.00175 0.00214 -0.04107 0.00898 11 5 H 1S -0.00584 0.00458 0.00487 0.02945 -0.00879 12 6 C 1S 0.32663 -0.50996 -0.02041 0.03225 -0.01954 13 1PX 0.50994 -0.59499 -0.00825 0.10626 -0.01719 14 1PY -0.02063 0.00859 0.13178 -0.00136 0.00672 15 1PZ -0.03226 0.10625 0.00147 0.96764 0.00173 16 7 H 1S -0.01954 0.01720 0.00672 -0.00172 -0.01712 17 8 C 1S 0.00064 0.00823 0.00950 -0.00394 0.04600 18 1PX -0.00968 0.02026 -0.00432 -0.01090 0.05110 19 1PY -0.00126 0.02485 0.01302 0.00427 0.06768 20 1PZ -0.00112 -0.00460 -0.00015 -0.07084 -0.00577 21 9 H 1S 0.01568 -0.02780 0.00026 -0.10743 -0.00384 22 10 H 1S 0.02909 -0.03372 0.00074 0.08181 -0.00801 23 11 C 1S -0.02270 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-0.07087 0.10744 16 7 H 1S 0.04600 -0.05107 0.06769 0.00575 -0.00384 17 8 C 1S -0.01992 0.02067 -0.00822 -0.00413 0.00073 18 1PX -0.02068 0.02055 -0.00836 -0.00450 0.00044 19 1PY -0.00821 0.00835 -0.02740 0.00057 0.00324 20 1PZ 0.00414 -0.00451 -0.00057 0.00469 -0.00864 21 9 H 1S 0.00073 -0.00044 0.00324 0.00865 -0.01258 22 10 H 1S 0.00648 -0.00512 -0.00095 -0.00317 0.01106 23 11 C 1S -0.00373 0.00568 0.00298 0.00951 -0.00161 24 1PX -0.00562 0.01581 0.01826 0.00456 -0.00449 25 1PY -0.00607 -0.00741 0.01371 -0.01158 0.00536 26 1PZ 0.01208 0.00723 -0.00462 0.00092 0.00143 27 12 H 1S -0.00901 0.00386 0.01295 -0.00688 0.01038 28 13 H 1S 0.03533 -0.03328 -0.05109 0.01382 0.00232 29 14 C 1S 0.20021 -0.24394 -0.34579 0.11789 0.00228 30 1PX 0.21034 -0.13429 -0.33482 0.12119 -0.00767 31 1PY 0.36593 -0.36023 -0.45899 0.18541 -0.00110 32 1PZ -0.12919 0.12680 0.19234 0.00724 0.00845 33 15 H 1S 0.00030 0.00098 0.00636 -0.00802 0.06111 34 16 H 1S -0.01011 0.01047 0.00310 -0.00169 -0.01440 11 12 13 14 15 11 5 H 1S 0.86746 12 6 C 1S 0.02909 1.10973 13 1PX 0.03370 -0.04115 0.99956 14 1PY 0.00071 0.04520 -0.03500 1.02899 15 1PZ -0.08186 0.00066 -0.00118 0.00289 1.01835 16 7 H 1S -0.00800 0.56867 -0.41772 0.68310 0.02994 17 8 C 1S 0.00648 0.23081 -0.21619 -0.37392 0.01543 18 1PX 0.00512 0.28239 -0.15618 -0.38493 0.02512 19 1PY -0.00095 0.39315 -0.34610 -0.46644 0.02620 20 1PZ 0.00317 -0.03096 0.03052 0.04570 0.14615 21 9 H 1S 0.01107 -0.00016 0.00176 0.00216 0.04106 22 10 H 1S -0.00072 -0.00585 -0.00457 0.00488 -0.02943 23 11 C 1S 0.03355 -0.00004 -0.00430 0.00578 -0.00312 24 1PX 0.05799 -0.00662 0.01039 -0.01064 -0.00757 25 1PY -0.00134 -0.00628 0.01222 0.01735 -0.00776 26 1PZ 0.01730 0.00628 -0.00396 0.00013 -0.00845 27 12 H 1S 0.00579 -0.00162 0.00380 0.00191 0.00794 28 13 H 1S -0.01137 0.03628 -0.02947 -0.04841 -0.00416 29 14 C 1S -0.00942 -0.02270 -0.00739 0.01464 -0.01528 30 1PX 0.00298 0.00671 -0.02200 -0.01604 -0.01367 31 1PY -0.00845 -0.01597 -0.01601 0.00095 -0.01872 32 1PZ 0.00447 0.01129 0.00227 -0.01015 0.00683 33 15 H 1S -0.01284 0.00057 0.00332 -0.00145 0.00953 34 16 H 1S 0.00502 0.00967 0.00075 -0.00545 0.00490 16 17 18 19 20 16 7 H 1S 0.86798 17 8 C 1S -0.02031 1.08177 18 1PX -0.01854 -0.04521 1.05374 19 1PY -0.02249 -0.00927 -0.00681 0.98994 20 1PZ 0.00531 0.01069 0.02104 -0.01997 1.13076 21 9 H 1S 0.00900 0.50234 -0.25368 -0.10176 0.79635 22 10 H 1S -0.00880 0.50839 -0.66930 0.08180 -0.50353 23 11 C 1S 0.03287 0.20016 0.24378 -0.34584 -0.11797 24 1PX -0.03020 -0.21016 -0.13402 0.33465 0.12120 25 1PY 0.05194 0.36596 0.36008 -0.45922 -0.18559 26 1PZ 0.01596 0.12929 0.12684 -0.19254 0.00713 27 12 H 1S 0.00235 0.00031 -0.00097 0.00635 0.00801 28 13 H 1S -0.01101 -0.01010 -0.01046 0.00310 0.00170 29 14 C 1S 0.00915 -0.00373 -0.00568 0.00299 -0.00952 30 1PX -0.00195 0.00562 0.01581 -0.01826 0.00456 31 1PY 0.00383 -0.00607 0.00741 0.01372 0.01157 32 1PZ -0.00498 -0.01209 0.00723 0.00463 0.00092 33 15 H 1S -0.00045 -0.00902 -0.00386 0.01295 0.00688 34 16 H 1S 0.00894 0.03533 0.03326 -0.05110 -0.01383 21 22 23 24 25 21 9 H 1S 0.86094 22 10 H 1S 0.02184 0.86747 23 11 C 1S 0.00229 -0.00941 1.08549 24 1PX 0.00767 -0.00300 -0.01504 1.00756 25 1PY -0.00110 -0.00844 -0.03554 0.03968 1.03963 26 1PZ -0.00845 -0.00448 -0.02752 -0.02912 -0.03516 27 12 H 1S 0.06111 -0.01282 0.50643 0.07855 0.00712 28 13 H 1S -0.01438 0.00500 0.51240 -0.41678 -0.68745 29 14 C 1S -0.00163 0.03356 0.20059 0.40141 0.01649 30 1PX 0.00450 -0.05798 -0.40139 -0.60105 -0.00783 31 1PY 0.00536 -0.00130 0.01670 0.00819 0.08800 32 1PZ -0.00141 -0.01730 -0.18182 -0.31590 -0.00244 33 15 H 1S 0.01038 0.00579 0.00274 -0.00588 0.00614 34 16 H 1S 0.00233 -0.01137 -0.00979 -0.00538 -0.00663 26 27 28 29 30 26 1PZ 1.11257 27 12 H 1S -0.84297 0.86755 28 13 H 1S 0.25519 0.01555 0.87796 29 14 C 1S 0.18184 0.00274 -0.00980 1.08548 30 1PX -0.31592 0.00588 0.00538 0.01501 1.00755 31 1PY 0.00263 0.00614 -0.00663 -0.03553 -0.03966 32 1PZ -0.06742 0.00808 0.00639 0.02748 -0.02914 33 15 H 1S -0.00809 0.06390 -0.00651 0.50641 -0.07852 34 16 H 1S -0.00638 -0.00652 -0.00375 0.51236 0.41648 31 32 33 34 31 1PY 1.03963 32 1PZ 0.03518 1.11260 33 15 H 1S 0.00685 0.84299 0.86757 34 16 H 1S -0.68758 -0.25539 0.01560 0.87797 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10973 2 1PX 0.00000 0.99959 3 1PY 0.00000 0.00000 1.02896 4 1PZ 0.00000 0.00000 0.00000 1.01836 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.86797 6 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 C 1S 1.08175 7 1PX 0.00000 1.05374 8 1PY 0.00000 0.00000 0.98993 9 1PZ 0.00000 0.00000 0.00000 1.13078 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.86094 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.86746 12 6 C 1S 0.00000 1.10973 13 1PX 0.00000 0.00000 0.99956 14 1PY 0.00000 0.00000 0.00000 1.02899 15 1PZ 0.00000 0.00000 0.00000 0.00000 1.01835 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.86798 17 8 C 1S 0.00000 1.08177 18 1PX 0.00000 0.00000 1.05374 19 1PY 0.00000 0.00000 0.00000 0.98994 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.13076 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.86094 22 10 H 1S 0.00000 0.86747 23 11 C 1S 0.00000 0.00000 1.08549 24 1PX 0.00000 0.00000 0.00000 1.00756 25 1PY 0.00000 0.00000 0.00000 0.00000 1.03963 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 1.11257 27 12 H 1S 0.00000 0.86755 28 13 H 1S 0.00000 0.00000 0.87796 29 14 C 1S 0.00000 0.00000 0.00000 1.08548 30 1PX 0.00000 0.00000 0.00000 0.00000 1.00755 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 1.03963 32 1PZ 0.00000 1.11260 33 15 H 1S 0.00000 0.00000 0.86757 34 16 H 1S 0.00000 0.00000 0.00000 0.87797 Gross orbital populations: 1 1 1 C 1S 1.10973 2 1PX 0.99959 3 1PY 1.02896 4 1PZ 1.01836 5 2 H 1S 0.86797 6 3 C 1S 1.08175 7 1PX 1.05374 8 1PY 0.98993 9 1PZ 1.13078 10 4 H 1S 0.86094 11 5 H 1S 0.86746 12 6 C 1S 1.10973 13 1PX 0.99956 14 1PY 1.02899 15 1PZ 1.01835 16 7 H 1S 0.86798 17 8 C 1S 1.08177 18 1PX 1.05374 19 1PY 0.98994 20 1PZ 1.13076 21 9 H 1S 0.86094 22 10 H 1S 0.86747 23 11 C 1S 1.08549 24 1PX 1.00756 25 1PY 1.03963 26 1PZ 1.11257 27 12 H 1S 0.86755 28 13 H 1S 0.87796 29 14 C 1S 1.08548 30 1PX 1.00755 31 1PY 1.03963 32 1PZ 1.11260 33 15 H 1S 0.86757 34 16 H 1S 0.87797 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.156647 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.867974 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.256200 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.860940 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.867463 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.156628 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 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 0.867978 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.256207 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.860935 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.867470 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.245255 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867550 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 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.877964 0.000000 0.000000 0.000000 14 C 0.000000 4.245256 0.000000 0.000000 15 H 0.000000 0.000000 0.867566 0.000000 16 H 0.000000 0.000000 0.000000 0.877968 Mulliken charges: 1 1 C -0.156647 2 H 0.132026 3 C -0.256200 4 H 0.139060 5 H 0.132537 6 C -0.156628 7 H 0.132022 8 C -0.256207 9 H 0.139065 10 H 0.132530 11 C -0.245255 12 H 0.132450 13 H 0.122036 14 C -0.245256 15 H 0.132434 16 H 0.122032 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.024621 3 C 0.015397 6 C -0.024606 8 C 0.015387 11 C 0.009232 14 C 0.009210 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= -0.3719 Z= 0.0001 Tot= 0.3719 N-N= 1.464418495197D+02 E-N=-2.509584766206D+02 KE=-2.116778762212D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.074193 -1.102631 2 O -0.949938 -0.977669 3 O -0.943725 -0.961584 4 O -0.789548 -0.800003 5 O -0.765568 -0.783398 6 O -0.643681 -0.666769 7 O -0.613944 -0.609344 8 O -0.552646 -0.577851 9 O -0.528770 -0.535132 10 O -0.508134 -0.473770 11 O -0.486563 -0.479529 12 O -0.478260 -0.493970 13 O -0.472677 -0.473750 14 O -0.418426 -0.440392 15 O -0.411942 -0.427098 16 O -0.401297 -0.410099 17 O -0.345591 -0.370904 18 V 0.055735 -0.251855 19 V 0.151710 -0.185176 20 V 0.153764 -0.180238 21 V 0.169454 -0.180527 22 V 0.173654 -0.189190 23 V 0.182566 -0.194466 24 V 0.209041 -0.223873 25 V 0.213394 -0.229220 26 V 0.218697 -0.234944 27 V 0.224114 -0.217974 28 V 0.228368 -0.225495 29 V 0.233957 -0.211881 30 V 0.237618 -0.187459 31 V 0.239424 -0.235692 32 V 0.241703 -0.235144 33 V 0.244141 -0.229693 34 V 0.246818 -0.202492 Total kinetic energy from orbitals=-2.116778762212D+01 1|1| IMPERIAL COLLEGE-CHWS-285|FOpt|RPM6|ZDO|C6H10|JJB215|28-Nov-2017| 0||# opt freq pm6 geom=connectivity gfprint integral=grid=ultrafine po p=full||Title Card Required||0,1|C,0.6567447302,1.3083205802,0.0540601 361|H,1.212532217,2.2441603116,0.0648983214|C,1.4978857873,0.074834055 ,-0.0988266541|H,1.8586592407,0.0198387156,-1.1476267107|H,2.405700164 ,0.1539334168,0.531307058|C,-0.6764062323,1.2826876175,0.1518967269|H, -1.2594613744,2.196187125,0.2538646237|C,-1.4806997094,0.0155319713,0. 1523509274|H,-1.8374267625,-0.1773995799,1.186130572|H,-2.3917215155,0 .1437676966,-0.4648789239|C,-0.6766221964,-1.1920586945,-0.3555776472| H,-0.6011423667,-1.1488550812,-1.4591743625|H,-1.2091406448,-2.1300121 88,-0.1167077605|C,0.730552639,-1.2087471405,0.2565944256|H,0.65594849 81,-1.3029083495,1.3570773889|H,1.2898995257,-2.0946344559,-0.09378412 12||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0061851|RMSD=6.150e-009|R MSF=1.451e-005|Dipole=0.0022615,-0.1460143,-0.0088799|PG=C01 [X(C6H10) ]||@ MARY HAD A LITTLE LAMB HIS FEET WERE BLACK AS SOOT, AND EVERYWHERE THAT MARY WENT HIS SOOTY FOOT HE PUT. -- NONAME Job cpu time: 0 days 0 hours 0 minutes 48.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 28 14:18:07 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 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; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 1\NEW with MOs\Product\product_min_pm6_symbroken.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.6567447302,1.3083205802,0.0540601361 H,0,1.212532217,2.2441603116,0.0648983214 C,0,1.4978857873,0.074834055,-0.0988266541 H,0,1.8586592407,0.0198387156,-1.1476267107 H,0,2.405700164,0.1539334168,0.531307058 C,0,-0.6764062323,1.2826876175,0.1518967269 H,0,-1.2594613744,2.196187125,0.2538646237 C,0,-1.4806997094,0.0155319713,0.1523509274 H,0,-1.8374267625,-0.1773995799,1.186130572 H,0,-2.3917215155,0.1437676966,-0.4648789239 C,0,-0.6766221964,-1.1920586945,-0.3555776472 H,0,-0.6011423667,-1.1488550812,-1.4591743625 H,0,-1.2091406448,-2.130012188,-0.1167077605 C,0,0.730552639,-1.2087471405,0.2565944256 H,0,0.6559484981,-1.3029083495,1.3570773889 H,0,1.2898995257,-2.0946344559,-0.0937841212 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0885 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.5008 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.337 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.1105 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.1079 calculate D2E/DX2 analytically ! ! R6 R(3,14) 1.5371 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0885 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.5009 calculate D2E/DX2 analytically ! ! R9 R(8,9) 1.1105 calculate D2E/DX2 analytically ! ! R10 R(8,10) 1.1079 calculate D2E/DX2 analytically ! ! R11 R(8,11) 1.5371 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.107 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.1047 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.5347 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.107 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.1047 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.9272 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 121.6612 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 123.4051 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 108.6024 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 110.0368 calculate D2E/DX2 analytically ! ! A6 A(1,3,14) 112.5188 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 105.9322 calculate D2E/DX2 analytically ! ! A8 A(4,3,14) 109.8288 calculate D2E/DX2 analytically ! ! A9 A(5,3,14) 109.7036 calculate D2E/DX2 analytically ! ! A10 A(1,6,7) 121.6602 calculate D2E/DX2 analytically ! ! A11 A(1,6,8) 123.4056 calculate D2E/DX2 analytically ! ! A12 A(7,6,8) 114.9276 calculate D2E/DX2 analytically ! ! A13 A(6,8,9) 108.6092 calculate D2E/DX2 analytically ! ! A14 A(6,8,10) 110.0461 calculate D2E/DX2 analytically ! ! A15 A(6,8,11) 112.5107 calculate D2E/DX2 analytically ! ! A16 A(9,8,10) 105.9382 calculate D2E/DX2 analytically ! ! A17 A(9,8,11) 109.8258 calculate D2E/DX2 analytically ! ! A18 A(10,8,11) 109.6936 calculate D2E/DX2 analytically ! ! A19 A(8,11,12) 109.5374 calculate D2E/DX2 analytically ! ! A20 A(8,11,13) 110.0849 calculate D2E/DX2 analytically ! ! A21 A(8,11,14) 110.8779 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 106.3535 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 109.6072 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 110.2742 calculate D2E/DX2 analytically ! ! A25 A(3,14,11) 110.8805 calculate D2E/DX2 analytically ! ! A26 A(3,14,15) 109.5441 calculate D2E/DX2 analytically ! ! A27 A(3,14,16) 110.093 calculate D2E/DX2 analytically ! ! A28 A(11,14,15) 109.6135 calculate D2E/DX2 analytically ! ! A29 A(11,14,16) 110.2712 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 106.332 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -73.2044 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 42.3295 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,14) 164.9927 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) 105.88 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) -138.5862 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,14) -15.9229 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) -0.4666 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) -179.4865 calculate D2E/DX2 analytically ! ! D9 D(3,1,6,7) -179.491 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,8) 1.489 calculate D2E/DX2 analytically ! ! D11 D(1,3,14,11) 44.2042 calculate D2E/DX2 analytically ! ! D12 D(1,3,14,15) -76.9037 calculate D2E/DX2 analytically ! ! D13 D(1,3,14,16) 166.5072 calculate D2E/DX2 analytically ! ! D14 D(4,3,14,11) -76.8999 calculate D2E/DX2 analytically ! ! D15 D(4,3,14,15) 161.9922 calculate D2E/DX2 analytically ! ! D16 D(4,3,14,16) 45.4031 calculate D2E/DX2 analytically ! ! D17 D(5,3,14,11) 167.0546 calculate D2E/DX2 analytically ! ! D18 D(5,3,14,15) 45.9468 calculate D2E/DX2 analytically ! ! D19 D(5,3,14,16) -70.6424 calculate D2E/DX2 analytically ! ! D20 D(1,6,8,9) 105.8499 calculate D2E/DX2 analytically ! ! D21 D(1,6,8,10) -138.6001 calculate D2E/DX2 analytically ! ! D22 D(1,6,8,11) -15.9486 calculate D2E/DX2 analytically ! ! D23 D(7,6,8,9) -73.2302 calculate D2E/DX2 analytically ! ! D24 D(7,6,8,10) 42.3198 calculate D2E/DX2 analytically ! ! D25 D(7,6,8,11) 164.9713 calculate D2E/DX2 analytically ! ! D26 D(6,8,11,12) -76.8663 calculate D2E/DX2 analytically ! ! D27 D(6,8,11,13) 166.5271 calculate D2E/DX2 analytically ! ! D28 D(6,8,11,14) 44.2276 calculate D2E/DX2 analytically ! ! D29 D(9,8,11,12) 162.0285 calculate D2E/DX2 analytically ! ! D30 D(9,8,11,13) 45.4219 calculate D2E/DX2 analytically ! ! D31 D(9,8,11,14) -76.8776 calculate D2E/DX2 analytically ! ! D32 D(10,8,11,12) 45.9833 calculate D2E/DX2 analytically ! ! D33 D(10,8,11,13) -70.6233 calculate D2E/DX2 analytically ! ! D34 D(10,8,11,14) 167.0772 calculate D2E/DX2 analytically ! ! D35 D(8,11,14,3) -59.3139 calculate D2E/DX2 analytically ! ! D36 D(8,11,14,15) 61.753 calculate D2E/DX2 analytically ! ! D37 D(8,11,14,16) 178.4869 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,3) 61.7388 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,15) -177.1943 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,16) -60.4604 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,3) 178.4969 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,15) -60.4362 calculate D2E/DX2 analytically ! ! D43 D(13,11,14,16) 56.2977 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.656745 1.308321 0.054060 2 1 0 1.212532 2.244160 0.064898 3 6 0 1.497886 0.074834 -0.098827 4 1 0 1.858659 0.019839 -1.147627 5 1 0 2.405700 0.153933 0.531307 6 6 0 -0.676406 1.282688 0.151897 7 1 0 -1.259461 2.196187 0.253865 8 6 0 -1.480700 0.015532 0.152351 9 1 0 -1.837427 -0.177400 1.186131 10 1 0 -2.391722 0.143768 -0.464879 11 6 0 -0.676622 -1.192059 -0.355578 12 1 0 -0.601142 -1.148855 -1.459174 13 1 0 -1.209141 -2.130012 -0.116708 14 6 0 0.730553 -1.208747 0.256594 15 1 0 0.655948 -1.302908 1.357077 16 1 0 1.289900 -2.094634 -0.093784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088491 0.000000 3 C 1.500794 2.194131 0.000000 4 H 2.132800 2.614441 1.110479 0.000000 5 H 2.149237 2.451578 1.107904 1.770891 0.000000 6 C 1.336982 2.121341 2.499864 3.116104 3.304152 7 H 2.121338 2.479670 3.496783 4.052573 4.204900 8 C 2.499926 3.496846 2.989746 3.583473 3.907284 9 H 3.116062 4.052575 3.583162 4.375657 4.306124 10 H 3.304335 4.205111 3.907402 4.306651 4.899770 11 C 2.863139 3.943768 2.529708 2.919536 3.478357 12 H 3.147995 4.138208 2.784579 2.741082 3.834107 13 H 3.915715 5.003086 3.491369 3.885363 4.324743 14 C 2.526281 3.491650 1.537109 2.180341 2.176806 15 H 2.918282 3.815915 2.174095 3.077290 2.421965 16 H 3.464512 4.342385 2.179421 2.430035 2.586853 6 7 8 9 10 6 C 0.000000 7 H 1.088500 0.000000 8 C 1.500857 2.194199 0.000000 9 H 2.132947 2.614781 1.110485 0.000000 10 H 2.149385 2.451740 1.107871 1.770939 0.000000 11 C 2.526242 3.491609 1.537143 2.180336 2.176682 12 H 2.917810 3.815389 2.174036 3.077298 2.421915 13 H 3.464459 4.342333 2.179334 2.429985 2.586464 14 C 2.863170 3.943823 2.529696 2.919286 3.478278 15 H 3.148482 4.138785 2.784765 2.740969 3.834148 16 H 3.915740 5.003124 3.491361 3.885118 4.324637 11 12 13 14 15 11 C 0.000000 12 H 1.107018 0.000000 13 H 1.104713 1.770465 0.000000 14 C 1.534658 2.172754 2.179563 0.000000 15 H 2.172837 3.087925 2.516883 1.107021 0.000000 16 H 2.179538 2.516909 2.499396 1.104731 1.770233 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 0.667323 1.306901 -0.043941 2 1 0 1.237376 2.233261 -0.085296 3 6 0 1.490486 0.053972 -0.114316 4 1 0 1.858356 -0.070226 -1.154705 5 1 0 2.394580 0.157772 0.517579 6 6 0 -0.666772 1.307182 0.043871 7 1 0 -1.236433 2.233799 0.085095 8 6 0 -1.490489 0.054556 0.114526 9 1 0 -1.858022 -0.069660 1.155039 10 1 0 -2.394692 0.158517 -0.517129 11 6 0 -0.701278 -1.193615 -0.312113 12 1 0 -0.616727 -1.218889 -1.415608 13 1 0 -1.250002 -2.107212 -0.021194 14 6 0 0.700763 -1.193963 0.311951 15 1 0 0.616326 -1.219749 1.415445 16 1 0 1.249039 -2.107809 0.020903 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7112859 4.5413096 2.5447447 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.261057770474 2.469685406950 -0.083035669298 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 2.338301674213 4.220251864295 -0.161185717196 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 C3 Shell 3 SP 6 bf 6 - 9 2.816609553663 0.101991731977 -0.216025477832 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 H4 Shell 4 S 6 bf 10 - 10 3.511783243588 -0.132707344770 -2.182076553354 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 H5 Shell 5 S 6 bf 11 - 11 4.525100394551 0.298145375362 0.978082565918 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 -1.260016482200 2.470215077087 0.082904381405 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 -2.336519030039 4.221267896464 0.160805378579 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C8 Shell 8 SP 6 bf 17 - 20 -2.816616084040 0.103096570298 0.216422397041 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 21 - 21 -3.511152183907 -0.131639102810 2.182706779401 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 -4.525311624632 0.299554013271 -0.977231584876 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 -1.325222869378 -2.255605896216 -0.589807760630 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 -1.165445144729 -2.303365713123 -2.675111682702 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 -2.362161256925 -3.982053768491 -0.040049960392 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 1.324250534693 -2.256262678066 0.589501340145 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 1.164687399430 -2.304992320803 2.674803876411 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 34 - 34 2.360341989175 -3.983182171578 0.039501633225 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 146.4418495197 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 1\NEW with MOs\Product\product_min_pm6_symbroken.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.618506426855E-02 A.U. after 2 cycles NFock= 1 Conv=0.11D-08 -V/T= 0.9997 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=2.68D-01 Max=3.40D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.61D-02 Max=1.87D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=7.25D-03 Max=5.60D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.36D-04 Max=4.58D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.06D-04 Max=5.22D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.71D-05 Max=8.41D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.22D-06 Max=1.09D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 11 RMS=2.72D-07 Max=1.30D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=3.18D-08 Max=1.37D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.00D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 42.70 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 -- -1.07419 -0.94994 -0.94372 -0.78955 -0.76557 Alpha occ. eigenvalues -- -0.64368 -0.61394 -0.55265 -0.52877 -0.50813 Alpha occ. eigenvalues -- -0.48656 -0.47826 -0.47268 -0.41843 -0.41194 Alpha occ. eigenvalues -- -0.40130 -0.34559 Alpha virt. eigenvalues -- 0.05574 0.15171 0.15376 0.16945 0.17365 Alpha virt. eigenvalues -- 0.18257 0.20904 0.21339 0.21870 0.22411 Alpha virt. eigenvalues -- 0.22837 0.23396 0.23762 0.23942 0.24170 Alpha virt. eigenvalues -- 0.24414 0.24682 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.07419 -0.94994 -0.94372 -0.78955 -0.76557 1 1 C 1S 0.33877 0.20567 0.45341 -0.18030 0.25650 2 1PX -0.06329 0.16344 -0.13841 0.22767 0.18866 3 1PY -0.09561 -0.08119 0.05797 -0.17473 0.01227 4 1PZ 0.00419 -0.00982 0.00669 -0.01883 -0.04217 5 2 H 1S 0.10639 0.10362 0.19793 -0.09718 0.18346 6 3 C 1S 0.35179 0.47040 0.01371 0.37327 0.06221 7 1PX -0.09827 0.01245 -0.01792 0.14536 0.01422 8 1PY -0.01017 0.00236 0.18628 0.02911 0.26156 9 1PZ 0.01704 0.01382 -0.01432 -0.02722 -0.08788 10 4 H 1S 0.13934 0.20671 -0.00178 0.20598 0.06211 11 5 H 1S 0.12828 0.22265 0.00375 0.22803 0.01970 12 6 C 1S 0.33874 -0.20443 0.45396 -0.18050 -0.25643 13 1PX 0.06328 0.16382 0.13799 -0.22758 0.18880 14 1PY -0.09562 0.08127 0.05768 -0.17464 -0.01222 15 1PZ -0.00418 -0.00986 -0.00666 0.01885 -0.04219 16 7 H 1S 0.10637 -0.10308 0.19820 -0.09733 -0.18341 17 8 C 1S 0.35174 -0.47036 0.01502 0.37327 -0.06255 18 1PX 0.09827 0.01248 0.01796 -0.14533 0.01422 19 1PY -0.01023 -0.00182 0.18624 0.02894 -0.26158 20 1PZ -0.01707 0.01389 0.01428 0.02719 -0.08791 21 9 H 1S 0.13932 -0.20669 -0.00121 0.20594 -0.06228 22 10 H 1S 0.12826 -0.22265 0.00436 0.22804 -0.01988 23 11 C 1S 0.37251 -0.22699 -0.36310 -0.20694 0.36631 24 1PX 0.04602 0.15020 -0.06413 -0.15564 -0.16473 25 1PY 0.07605 -0.07415 0.06424 0.15983 -0.05117 26 1PZ 0.04220 -0.00842 -0.02666 0.00495 -0.11790 27 12 H 1S 0.15404 -0.08970 -0.15290 -0.10271 0.22763 28 13 H 1S 0.13759 -0.11178 -0.18034 -0.12491 0.22131 29 14 C 1S 0.37252 0.22592 -0.36379 -0.20724 -0.36610 30 1PX -0.04598 0.15042 0.06372 0.15556 -0.16487 31 1PY 0.07608 0.07426 0.06401 0.15981 0.05112 32 1PZ -0.04219 -0.00831 0.02667 -0.00499 -0.11791 33 15 H 1S 0.15403 0.08926 -0.15320 -0.10289 -0.22756 34 16 H 1S 0.13759 0.11125 -0.18068 -0.12511 -0.22119 6 7 8 9 10 O O O O O Eigenvalues -- -0.64368 -0.61394 -0.55265 -0.52877 -0.50813 1 1 C 1S 0.25454 0.01565 -0.14197 0.00065 -0.00382 2 1PX 0.17418 0.18380 -0.06972 0.06661 -0.46465 3 1PY 0.10007 0.36174 -0.11027 -0.01717 0.04204 4 1PZ 0.06533 -0.01104 0.15674 -0.08700 0.01304 5 2 H 1S 0.23664 0.27336 -0.17104 0.01758 -0.16175 6 3 C 1S -0.16409 0.00411 0.11728 0.00857 0.02502 7 1PX -0.11767 0.31398 0.20617 -0.04353 0.11081 8 1PY 0.16418 -0.00033 0.06485 0.06022 -0.30177 9 1PZ 0.19081 -0.01233 0.25325 -0.44363 -0.10581 10 4 H 1S -0.22962 0.08189 -0.06688 0.28340 0.13598 11 5 H 1S -0.05863 0.16968 0.28163 -0.20089 0.01248 12 6 C 1S -0.25451 0.01582 0.14197 0.00072 -0.00382 13 1PX 0.17410 -0.18377 -0.06961 -0.06665 0.46466 14 1PY -0.09992 0.36187 0.11029 -0.01709 0.04195 15 1PZ 0.06535 0.01093 0.15668 0.08703 -0.01318 16 7 H 1S -0.23650 0.27352 0.17100 0.01766 -0.16169 17 8 C 1S 0.16409 0.00403 -0.11729 0.00856 0.02494 18 1PX -0.11788 -0.31386 0.20619 0.04373 -0.11106 19 1PY -0.16415 -0.00013 -0.06494 0.06019 -0.30171 20 1PZ 0.19090 0.01218 0.25304 0.44369 0.10570 21 9 H 1S 0.22971 0.08165 0.06681 0.28344 0.13590 22 10 H 1S 0.05873 0.16967 -0.28156 -0.20097 0.01263 23 11 C 1S -0.13326 0.01389 0.12673 -0.00852 -0.04561 24 1PX -0.06075 -0.12900 -0.14905 0.20580 -0.30961 25 1PY 0.05457 -0.26604 -0.16448 -0.14214 -0.02818 26 1PZ 0.29150 -0.03634 0.23899 0.26221 0.05543 27 12 H 1S -0.25369 0.03058 -0.11174 -0.17188 -0.07833 28 13 H 1S -0.02309 0.19011 0.25649 0.05763 0.11953 29 14 C 1S 0.13324 0.01379 -0.12671 -0.00855 -0.04561 30 1PX -0.06072 0.12889 -0.14894 -0.20587 0.30957 31 1PY -0.05484 -0.26610 0.16446 -0.14194 -0.02815 32 1PZ 0.29148 0.03617 0.23905 -0.26225 -0.05540 33 15 H 1S 0.25368 0.03051 0.11173 -0.17190 -0.07829 34 16 H 1S 0.02324 0.19008 -0.25645 0.05758 0.11940 11 12 13 14 15 O O O O O Eigenvalues -- -0.48656 -0.47826 -0.47268 -0.41843 -0.41194 1 1 C 1S -0.07100 0.03477 -0.04218 0.00508 0.02504 2 1PX 0.04389 0.03521 -0.00536 0.11815 0.23177 3 1PY 0.33649 0.07371 0.28153 -0.00759 -0.03049 4 1PZ -0.00829 0.26871 -0.01364 -0.06576 0.00286 5 2 H 1S 0.19572 0.07648 0.16565 0.05349 0.10180 6 3 C 1S 0.01583 -0.01644 -0.09651 -0.01736 0.03024 7 1PX -0.04432 -0.01532 0.45969 -0.16609 -0.29138 8 1PY -0.32312 -0.09581 0.00624 -0.00871 -0.07700 9 1PZ -0.03151 0.35514 -0.04814 -0.24074 0.11460 10 4 H 1S 0.04723 -0.25448 0.09884 0.14014 -0.15118 11 5 H 1S -0.05382 0.12910 0.21922 -0.23890 -0.13759 12 6 C 1S -0.07107 -0.03471 0.04214 0.00506 0.02503 13 1PX -0.04370 0.03542 -0.00528 -0.11815 -0.23181 14 1PY 0.33650 -0.07396 -0.28138 -0.00746 -0.03100 15 1PZ 0.00851 0.26869 -0.01359 0.06570 -0.00279 16 7 H 1S 0.19566 -0.07673 -0.16565 0.05352 0.10135 17 8 C 1S 0.01578 0.01643 0.09652 -0.01739 0.03027 18 1PX 0.04400 -0.01545 0.45967 0.16603 0.29142 19 1PY -0.32297 0.09612 -0.00667 -0.00874 -0.07649 20 1PZ 0.03199 0.35514 -0.04810 0.24078 -0.11467 21 9 H 1S 0.04762 0.25451 -0.09866 0.14023 -0.15122 22 10 H 1S -0.05390 -0.12892 -0.21931 -0.23886 -0.13759 23 11 C 1S 0.06607 0.01047 0.04028 -0.03223 0.00497 24 1PX 0.09592 0.15569 -0.00828 -0.27625 -0.36249 25 1PY 0.39087 -0.03182 0.28879 0.04200 0.00603 26 1PZ 0.08571 -0.31739 0.03432 -0.39007 0.24454 27 12 H 1S -0.02916 0.24709 -0.01036 0.29083 -0.23042 28 13 H 1S -0.23250 -0.09831 -0.15573 -0.01643 0.20835 29 14 C 1S 0.06609 -0.01055 -0.04029 -0.03226 0.00500 30 1PX -0.09558 0.15585 -0.00832 0.27625 0.36254 31 1PY 0.39119 0.03129 -0.28857 0.04194 0.00639 32 1PZ -0.08594 -0.31721 0.03436 0.39010 -0.24456 33 15 H 1S -0.02947 -0.24700 0.01048 0.29084 -0.23041 34 16 H 1S -0.23254 0.09862 0.15560 -0.01657 0.20805 16 17 18 19 20 O O V V V Eigenvalues -- -0.40130 -0.34559 0.05574 0.15171 0.15376 1 1 C 1S -0.00562 0.00021 -0.00088 -0.09778 0.01304 2 1PX -0.02677 0.03984 -0.04907 -0.10142 0.11245 3 1PY 0.33266 0.00746 0.00020 0.27052 -0.02540 4 1PZ -0.03176 0.62641 -0.68991 0.03735 0.00051 5 2 H 1S 0.24159 0.00378 -0.00205 -0.15867 -0.07914 6 3 C 1S -0.00213 -0.00037 -0.00799 -0.01844 -0.11417 7 1PX 0.00730 -0.01552 0.00961 0.01640 0.23306 8 1PY -0.38128 -0.00587 0.01537 0.47109 0.17770 9 1PZ -0.03466 -0.21405 0.01015 -0.06405 -0.06438 10 4 H 1S 0.06529 0.18923 -0.11216 0.00760 -0.03369 11 5 H 1S -0.04332 -0.13321 0.08200 -0.01042 -0.13897 12 6 C 1S 0.00561 -0.00023 -0.00090 -0.09784 -0.01348 13 1PX -0.02659 0.03987 0.04909 0.10108 0.11293 14 1PY -0.33268 -0.00736 0.00031 0.27047 0.02666 15 1PZ -0.03168 0.62643 0.68991 -0.03743 0.00036 16 7 H 1S -0.24177 -0.00379 -0.00204 -0.15898 0.07834 17 8 C 1S 0.00209 0.00035 -0.00799 -0.01893 0.11407 18 1PX 0.00695 -0.01554 -0.00960 -0.01733 0.23288 19 1PY 0.38151 0.00585 0.01539 0.47218 -0.17549 20 1PZ -0.03451 -0.21398 -0.01013 0.06440 -0.06414 21 9 H 1S -0.06511 -0.18919 -0.11216 0.00742 0.03368 22 10 H 1S 0.04355 0.13314 0.08196 -0.01112 0.13892 23 11 C 1S -0.01654 0.00370 0.02058 0.11103 0.05700 24 1PX 0.00528 -0.04034 -0.01802 -0.13238 0.54851 25 1PY -0.33765 0.03797 0.03036 0.30876 -0.19192 26 1PZ 0.04171 0.04004 0.01119 0.08378 0.09634 27 12 H 1S -0.03850 -0.04042 -0.00443 0.00870 0.00180 28 13 H 1S 0.24233 -0.00111 0.00175 0.14595 0.08028 29 14 C 1S 0.01655 -0.00368 0.02056 0.11126 -0.05645 30 1PX 0.00480 -0.04036 0.01800 0.12989 0.54924 31 1PY 0.33755 -0.03789 0.03032 0.30768 0.19315 32 1PZ 0.04215 0.04007 -0.01117 -0.08406 0.09595 33 15 H 1S 0.03880 0.04047 -0.00443 0.00865 -0.00174 34 16 H 1S -0.24263 0.00106 0.00176 0.14630 -0.07961 21 22 23 24 25 V V V V V Eigenvalues -- 0.16945 0.17365 0.18257 0.20904 0.21339 1 1 C 1S -0.17039 -0.16437 -0.10562 0.05476 -0.03637 2 1PX -0.17946 -0.12844 -0.29063 -0.17639 -0.01744 3 1PY 0.22494 0.28722 0.15682 -0.03079 0.01956 4 1PZ 0.02114 -0.02398 0.00924 0.03878 0.08690 5 2 H 1S 0.05033 -0.05811 0.13515 0.07789 0.02220 6 3 C 1S -0.01153 0.25464 0.14211 0.01932 0.01402 7 1PX -0.04334 -0.40693 -0.26212 -0.17453 -0.15904 8 1PY 0.43501 0.04376 0.12544 -0.04994 -0.01440 9 1PZ -0.08178 0.14255 0.14935 -0.26839 -0.38533 10 4 H 1S -0.00859 0.10252 0.16318 -0.22928 -0.33402 11 5 H 1S 0.07351 0.06484 -0.00759 0.29080 0.34287 12 6 C 1S 0.17024 -0.16460 0.10551 -0.05480 -0.03607 13 1PX -0.17944 0.12880 -0.29062 -0.17637 0.01822 14 1PY -0.22454 0.28744 -0.15654 0.03106 0.01934 15 1PZ 0.02121 0.02391 0.00930 0.03847 -0.08706 16 7 H 1S -0.05047 -0.05800 -0.13517 -0.07800 0.02254 17 8 C 1S 0.01161 0.25475 -0.14198 -0.01921 0.01411 18 1PX -0.04319 0.40711 -0.26191 -0.17405 0.15969 19 1PY -0.43474 0.04399 -0.12531 0.04999 -0.01464 20 1PZ -0.08181 -0.14270 0.14930 -0.26701 0.38636 21 9 H 1S 0.00869 0.10256 -0.16305 0.22809 -0.33499 22 10 H 1S -0.07337 0.06488 0.00759 -0.28965 0.34391 23 11 C 1S -0.20441 -0.12853 0.19083 0.10847 -0.02851 24 1PX -0.07806 0.12095 0.18684 0.21408 -0.07834 25 1PY -0.25412 -0.23924 0.08551 0.21009 -0.07354 26 1PZ -0.23642 -0.11068 0.29487 -0.10221 0.15201 27 12 H 1S -0.11202 -0.03996 0.18301 -0.22263 0.18768 28 13 H 1S -0.03364 -0.01096 -0.09408 0.23125 -0.12333 29 14 C 1S 0.20440 -0.12860 -0.19096 -0.10850 -0.02811 30 1PX -0.07795 -0.12108 0.18672 0.21445 0.07751 31 1PY 0.25422 -0.23927 -0.08573 -0.21064 -0.07280 32 1PZ -0.23630 0.11061 0.29493 -0.10315 -0.15157 33 15 H 1S 0.11200 -0.03990 -0.18304 0.22358 0.18678 34 16 H 1S 0.03369 -0.01097 0.09419 -0.23212 -0.12250 26 27 28 29 30 V V V V V Eigenvalues -- 0.21870 0.22411 0.22837 0.23396 0.23762 1 1 C 1S -0.14891 -0.04766 -0.43904 -0.23783 0.07796 2 1PX -0.10288 -0.01377 0.26863 -0.19611 -0.32228 3 1PY -0.15996 0.02582 -0.01141 -0.16101 -0.32289 4 1PZ 0.02442 -0.02541 -0.01020 -0.01098 0.01676 5 2 H 1S 0.28713 0.02409 0.20981 0.36682 0.32595 6 3 C 1S -0.12643 0.04602 0.28329 -0.06848 0.03510 7 1PX -0.11452 0.02561 0.01725 -0.02586 0.19967 8 1PY -0.02092 0.04428 0.01985 0.15815 -0.03647 9 1PZ -0.08093 0.31890 -0.08095 0.14698 0.01497 10 4 H 1S 0.03813 0.25067 -0.25773 0.18190 -0.06424 11 5 H 1S 0.21508 -0.23375 -0.16098 -0.03312 -0.16168 12 6 C 1S -0.14901 0.04728 0.43917 -0.23760 -0.07831 13 1PX 0.10276 -0.01350 0.26853 0.19624 -0.32181 14 1PY -0.15991 -0.02612 0.01146 -0.16101 0.32294 15 1PZ -0.02433 -0.02540 -0.01018 0.01100 0.01663 16 7 H 1S 0.28711 -0.02346 -0.21008 0.36669 -0.32549 17 8 C 1S -0.12634 -0.04618 -0.28328 -0.06852 -0.03429 18 1PX 0.11438 0.02583 0.01727 0.02590 0.19928 19 1PY -0.02084 -0.04418 -0.01988 0.15815 0.03653 20 1PZ 0.08023 0.31882 -0.08095 -0.14720 0.01531 21 9 H 1S 0.03864 -0.25047 0.25773 0.18212 0.06334 22 10 H 1S 0.21453 0.23392 0.16103 -0.03318 0.16112 23 11 C 1S -0.12862 0.01834 0.05133 0.03215 0.14526 24 1PX 0.14959 0.07366 -0.01639 -0.13689 -0.03998 25 1PY 0.21201 0.23761 0.08458 -0.07599 -0.14662 26 1PZ -0.18865 -0.25272 0.02703 0.23827 -0.06372 27 12 H 1S -0.12416 -0.26840 -0.01019 0.19549 -0.14808 28 13 H 1S 0.37427 0.27165 0.00195 -0.19465 -0.19162 29 14 C 1S -0.12863 -0.01855 -0.05143 0.03219 -0.14518 30 1PX -0.14934 0.07346 -0.01651 0.13673 -0.04001 31 1PY 0.21211 -0.23735 -0.08452 -0.07573 0.14665 32 1PZ 0.18890 -0.25281 0.02706 -0.23803 -0.06345 33 15 H 1S -0.12429 0.26849 0.01018 0.19521 0.14787 34 16 H 1S 0.37431 -0.27129 -0.00180 -0.19436 0.19167 31 32 33 34 V V V V Eigenvalues -- 0.23942 0.24170 0.24414 0.24682 1 1 C 1S -0.14771 0.06202 0.05013 -0.23634 2 1PX -0.14429 0.09696 0.04280 0.23014 3 1PY -0.02877 0.23127 0.03680 -0.20110 4 1PZ 0.02338 -0.01041 -0.02336 -0.01840 5 2 H 1S 0.18871 -0.24413 -0.07397 0.18788 6 3 C 1S 0.37882 0.10729 0.07037 -0.30936 7 1PX 0.18786 -0.06601 0.03347 -0.17648 8 1PY 0.04358 -0.05303 -0.08492 -0.02561 9 1PZ -0.09208 0.01182 0.09176 0.05261 10 4 H 1S -0.34386 -0.04453 -0.00548 0.25734 11 5 H 1S -0.30951 -0.03042 -0.10598 0.25752 12 6 C 1S -0.14750 -0.06193 0.04969 0.23646 13 1PX 0.14509 0.09676 -0.04313 0.23013 14 1PY -0.02984 -0.23134 0.03656 0.20105 15 1PZ -0.02343 -0.01037 0.02339 -0.01840 16 7 H 1S 0.18965 0.24403 -0.07366 -0.18803 17 8 C 1S 0.37872 -0.10773 0.07000 0.30947 18 1PX -0.18835 -0.06580 -0.03324 -0.17655 19 1PY 0.04351 0.05306 -0.08490 0.02550 20 1PZ 0.09202 0.01179 -0.09185 0.05251 21 9 H 1S -0.34385 0.04490 -0.00513 -0.25736 22 10 H 1S -0.30988 0.03079 -0.10565 -0.25774 23 11 C 1S -0.00632 0.38481 -0.36160 0.11588 24 1PX 0.05963 -0.00741 0.12243 0.05384 25 1PY -0.01803 -0.10892 0.09220 -0.10911 26 1PZ -0.08645 -0.07683 0.25046 -0.03890 27 12 H 1S -0.05733 -0.31227 0.41657 -0.10803 28 13 H 1S 0.04512 -0.29752 0.25472 -0.10281 29 14 C 1S -0.00638 -0.38465 -0.36159 -0.11633 30 1PX -0.05954 -0.00725 -0.12255 0.05371 31 1PY -0.01826 0.10899 0.09241 0.10924 32 1PZ 0.08648 -0.07681 -0.25042 -0.03914 33 15 H 1S -0.05731 0.31216 0.41652 0.10850 34 16 H 1S 0.04496 0.29738 0.25483 0.10316 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10973 2 1PX 0.04116 0.99959 3 1PY 0.04518 0.03500 1.02896 4 1PZ -0.00067 -0.00120 -0.00289 1.01836 5 2 H 1S 0.56868 0.41801 0.68292 -0.03005 0.86797 6 3 C 1S 0.23081 0.21603 -0.37402 -0.01535 -0.02031 7 1PX -0.28227 -0.15590 0.38485 0.02504 0.01853 8 1PY 0.39325 0.34595 -0.46671 -0.02608 -0.02248 9 1PZ 0.03088 0.03043 -0.04558 0.14619 -0.00531 10 4 H 1S -0.00015 -0.00175 0.00214 -0.04107 0.00898 11 5 H 1S -0.00584 0.00458 0.00487 0.02945 -0.00879 12 6 C 1S 0.32663 -0.50996 -0.02041 0.03225 -0.01954 13 1PX 0.50994 -0.59499 -0.00825 0.10626 -0.01719 14 1PY -0.02063 0.00859 0.13178 -0.00136 0.00672 15 1PZ -0.03226 0.10625 0.00147 0.96764 0.00173 16 7 H 1S -0.01954 0.01720 0.00672 -0.00172 -0.01712 17 8 C 1S 0.00064 0.00823 0.00950 -0.00394 0.04600 18 1PX -0.00968 0.02026 -0.00432 -0.01090 0.05110 19 1PY -0.00126 0.02485 0.01302 0.00427 0.06768 20 1PZ -0.00112 -0.00460 -0.00015 -0.07084 -0.00577 21 9 H 1S 0.01568 -0.02780 0.00026 -0.10743 -0.00384 22 10 H 1S 0.02909 -0.03372 0.00074 0.08181 -0.00801 23 11 C 1S -0.02270 0.00740 0.01465 0.01530 0.00915 24 1PX -0.00673 -0.02200 0.01606 -0.01368 0.00195 25 1PY -0.01596 0.01602 0.00094 0.01876 0.00383 26 1PZ -0.01130 0.00228 0.01016 0.00684 0.00498 27 12 H 1S 0.00057 -0.00332 -0.00145 -0.00953 -0.00045 28 13 H 1S 0.00967 -0.00075 -0.00545 -0.00491 0.00894 29 14 C 1S -0.00004 0.00431 0.00578 0.00312 0.03288 30 1PX 0.00662 0.01039 0.01065 -0.00757 0.03022 31 1PY -0.00628 -0.01221 0.01735 0.00774 0.05194 32 1PZ -0.00627 -0.00396 -0.00013 -0.00845 -0.01595 33 15 H 1S -0.00161 -0.00379 0.00190 -0.00795 0.00235 34 16 H 1S 0.03628 0.02945 -0.04842 0.00418 -0.01101 6 7 8 9 10 6 3 C 1S 1.08175 7 1PX 0.04521 1.05374 8 1PY -0.00930 0.00677 0.98993 9 1PZ -0.01067 0.02102 0.01996 1.13078 10 4 H 1S 0.50232 0.25393 -0.10180 -0.79627 0.86094 11 5 H 1S 0.50837 0.66919 0.08159 0.50373 0.02185 12 6 C 1S 0.00064 0.00968 -0.00127 0.00112 0.01569 13 1PX -0.00822 0.02025 -0.02485 -0.00460 0.02782 14 1PY 0.00950 0.00431 0.01303 0.00014 0.00026 15 1PZ 0.00394 -0.01091 -0.00428 -0.07087 0.10744 16 7 H 1S 0.04600 -0.05107 0.06769 0.00575 -0.00384 17 8 C 1S -0.01992 0.02067 -0.00822 -0.00413 0.00073 18 1PX -0.02068 0.02055 -0.00836 -0.00450 0.00044 19 1PY -0.00821 0.00835 -0.02740 0.00057 0.00324 20 1PZ 0.00414 -0.00451 -0.00057 0.00469 -0.00864 21 9 H 1S 0.00073 -0.00044 0.00324 0.00865 -0.01258 22 10 H 1S 0.00648 -0.00512 -0.00095 -0.00317 0.01106 23 11 C 1S -0.00373 0.00568 0.00298 0.00951 -0.00161 24 1PX -0.00562 0.01581 0.01826 0.00456 -0.00449 25 1PY -0.00607 -0.00741 0.01371 -0.01158 0.00536 26 1PZ 0.01208 0.00723 -0.00462 0.00092 0.00143 27 12 H 1S -0.00901 0.00386 0.01295 -0.00688 0.01038 28 13 H 1S 0.03533 -0.03328 -0.05109 0.01382 0.00232 29 14 C 1S 0.20021 -0.24394 -0.34579 0.11789 0.00228 30 1PX 0.21034 -0.13429 -0.33482 0.12119 -0.00767 31 1PY 0.36593 -0.36023 -0.45899 0.18541 -0.00110 32 1PZ -0.12919 0.12680 0.19234 0.00724 0.00845 33 15 H 1S 0.00030 0.00098 0.00636 -0.00802 0.06111 34 16 H 1S -0.01011 0.01047 0.00310 -0.00169 -0.01440 11 12 13 14 15 11 5 H 1S 0.86746 12 6 C 1S 0.02909 1.10973 13 1PX 0.03370 -0.04115 0.99956 14 1PY 0.00071 0.04520 -0.03500 1.02899 15 1PZ -0.08186 0.00066 -0.00118 0.00289 1.01835 16 7 H 1S -0.00800 0.56867 -0.41772 0.68310 0.02994 17 8 C 1S 0.00648 0.23081 -0.21619 -0.37392 0.01543 18 1PX 0.00512 0.28239 -0.15618 -0.38493 0.02512 19 1PY -0.00095 0.39315 -0.34610 -0.46644 0.02620 20 1PZ 0.00317 -0.03096 0.03052 0.04570 0.14615 21 9 H 1S 0.01107 -0.00016 0.00176 0.00216 0.04106 22 10 H 1S -0.00072 -0.00585 -0.00457 0.00488 -0.02943 23 11 C 1S 0.03355 -0.00004 -0.00430 0.00578 -0.00312 24 1PX 0.05799 -0.00662 0.01039 -0.01064 -0.00757 25 1PY -0.00134 -0.00628 0.01222 0.01735 -0.00776 26 1PZ 0.01730 0.00628 -0.00396 0.00013 -0.00845 27 12 H 1S 0.00579 -0.00162 0.00380 0.00191 0.00794 28 13 H 1S -0.01137 0.03628 -0.02947 -0.04841 -0.00416 29 14 C 1S -0.00942 -0.02270 -0.00739 0.01464 -0.01528 30 1PX 0.00298 0.00671 -0.02200 -0.01604 -0.01367 31 1PY -0.00845 -0.01597 -0.01601 0.00095 -0.01872 32 1PZ 0.00447 0.01129 0.00227 -0.01015 0.00683 33 15 H 1S -0.01284 0.00057 0.00332 -0.00145 0.00953 34 16 H 1S 0.00502 0.00967 0.00075 -0.00545 0.00490 16 17 18 19 20 16 7 H 1S 0.86798 17 8 C 1S -0.02031 1.08177 18 1PX -0.01854 -0.04521 1.05374 19 1PY -0.02249 -0.00927 -0.00681 0.98994 20 1PZ 0.00531 0.01069 0.02104 -0.01997 1.13076 21 9 H 1S 0.00900 0.50234 -0.25368 -0.10176 0.79635 22 10 H 1S -0.00880 0.50839 -0.66930 0.08180 -0.50353 23 11 C 1S 0.03287 0.20016 0.24378 -0.34584 -0.11797 24 1PX -0.03020 -0.21016 -0.13402 0.33465 0.12120 25 1PY 0.05194 0.36596 0.36008 -0.45922 -0.18559 26 1PZ 0.01596 0.12929 0.12684 -0.19254 0.00713 27 12 H 1S 0.00235 0.00031 -0.00097 0.00635 0.00801 28 13 H 1S -0.01101 -0.01010 -0.01046 0.00310 0.00170 29 14 C 1S 0.00915 -0.00373 -0.00568 0.00299 -0.00952 30 1PX -0.00195 0.00562 0.01581 -0.01826 0.00456 31 1PY 0.00383 -0.00607 0.00741 0.01372 0.01157 32 1PZ -0.00498 -0.01209 0.00723 0.00463 0.00092 33 15 H 1S -0.00045 -0.00902 -0.00386 0.01295 0.00688 34 16 H 1S 0.00894 0.03533 0.03326 -0.05110 -0.01383 21 22 23 24 25 21 9 H 1S 0.86094 22 10 H 1S 0.02184 0.86747 23 11 C 1S 0.00229 -0.00941 1.08549 24 1PX 0.00767 -0.00300 -0.01504 1.00756 25 1PY -0.00110 -0.00844 -0.03554 0.03968 1.03963 26 1PZ -0.00845 -0.00448 -0.02752 -0.02912 -0.03516 27 12 H 1S 0.06111 -0.01282 0.50643 0.07855 0.00712 28 13 H 1S -0.01438 0.00500 0.51240 -0.41678 -0.68745 29 14 C 1S -0.00163 0.03356 0.20059 0.40141 0.01649 30 1PX 0.00450 -0.05798 -0.40139 -0.60105 -0.00783 31 1PY 0.00536 -0.00130 0.01670 0.00819 0.08800 32 1PZ -0.00141 -0.01730 -0.18182 -0.31590 -0.00244 33 15 H 1S 0.01038 0.00579 0.00274 -0.00588 0.00614 34 16 H 1S 0.00233 -0.01137 -0.00979 -0.00538 -0.00663 26 27 28 29 30 26 1PZ 1.11257 27 12 H 1S -0.84297 0.86755 28 13 H 1S 0.25519 0.01555 0.87796 29 14 C 1S 0.18184 0.00274 -0.00980 1.08548 30 1PX -0.31592 0.00588 0.00538 0.01501 1.00755 31 1PY 0.00263 0.00614 -0.00663 -0.03553 -0.03966 32 1PZ -0.06742 0.00808 0.00639 0.02748 -0.02914 33 15 H 1S 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1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.86798 17 8 C 1S 0.00000 1.08177 18 1PX 0.00000 0.00000 1.05374 19 1PY 0.00000 0.00000 0.00000 0.98994 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.13076 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.86094 22 10 H 1S 0.00000 0.86747 23 11 C 1S 0.00000 0.00000 1.08549 24 1PX 0.00000 0.00000 0.00000 1.00756 25 1PY 0.00000 0.00000 0.00000 0.00000 1.03963 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 1.11257 27 12 H 1S 0.00000 0.86755 28 13 H 1S 0.00000 0.00000 0.87796 29 14 C 1S 0.00000 0.00000 0.00000 1.08548 30 1PX 0.00000 0.00000 0.00000 0.00000 1.00755 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 1.03963 32 1PZ 0.00000 1.11260 33 15 H 1S 0.00000 0.00000 0.86757 34 16 H 1S 0.00000 0.00000 0.00000 0.87797 Gross orbital populations: 1 1 1 C 1S 1.10973 2 1PX 0.99959 3 1PY 1.02896 4 1PZ 1.01836 5 2 H 1S 0.86797 6 3 C 1S 1.08175 7 1PX 1.05374 8 1PY 0.98993 9 1PZ 1.13078 10 4 H 1S 0.86094 11 5 H 1S 0.86746 12 6 C 1S 1.10973 13 1PX 0.99956 14 1PY 1.02899 15 1PZ 1.01835 16 7 H 1S 0.86798 17 8 C 1S 1.08177 18 1PX 1.05374 19 1PY 0.98994 20 1PZ 1.13076 21 9 H 1S 0.86094 22 10 H 1S 0.86747 23 11 C 1S 1.08549 24 1PX 1.00756 25 1PY 1.03963 26 1PZ 1.11257 27 12 H 1S 0.86755 28 13 H 1S 0.87796 29 14 C 1S 1.08548 30 1PX 1.00755 31 1PY 1.03963 32 1PZ 1.11260 33 15 H 1S 0.86757 34 16 H 1S 0.87797 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.156647 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.867974 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.256200 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.860940 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.867463 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.156628 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 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 0.867978 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.256207 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.860935 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.867470 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.245255 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867550 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 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.877964 0.000000 0.000000 0.000000 14 C 0.000000 4.245256 0.000000 0.000000 15 H 0.000000 0.000000 0.867566 0.000000 16 H 0.000000 0.000000 0.000000 0.877968 Mulliken charges: 1 1 C -0.156647 2 H 0.132026 3 C -0.256200 4 H 0.139060 5 H 0.132537 6 C -0.156628 7 H 0.132022 8 C -0.256207 9 H 0.139065 10 H 0.132530 11 C -0.245255 12 H 0.132450 13 H 0.122036 14 C -0.245256 15 H 0.132434 16 H 0.122032 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.024621 3 C 0.015397 6 C -0.024606 8 C 0.015387 11 C 0.009232 14 C 0.009210 APT charges: 1 1 C -0.129106 2 H 0.139662 3 C -0.292172 4 H 0.132881 5 H 0.134528 6 C -0.129118 7 H 0.139656 8 C -0.292143 9 H 0.132879 10 H 0.134519 11 C -0.217278 12 H 0.117549 13 H 0.113932 14 C -0.217289 15 H 0.117540 16 H 0.113932 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.010556 3 C -0.024762 6 C 0.010538 8 C -0.024745 11 C 0.014203 14 C 0.014183 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= -0.3719 Z= 0.0001 Tot= 0.3719 N-N= 1.464418495197D+02 E-N=-2.509584766206D+02 KE=-2.116778762240D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.074193 -1.102631 2 O -0.949938 -0.977669 3 O -0.943725 -0.961584 4 O -0.789548 -0.800003 5 O -0.765568 -0.783398 6 O -0.643681 -0.666769 7 O -0.613944 -0.609344 8 O -0.552645 -0.577851 9 O -0.528770 -0.535132 10 O -0.508134 -0.473770 11 O -0.486563 -0.479529 12 O -0.478260 -0.493970 13 O -0.472677 -0.473750 14 O -0.418426 -0.440392 15 O -0.411942 -0.427098 16 O -0.401297 -0.410099 17 O -0.345591 -0.370904 18 V 0.055735 -0.251855 19 V 0.151710 -0.185176 20 V 0.153764 -0.180238 21 V 0.169454 -0.180527 22 V 0.173654 -0.189190 23 V 0.182566 -0.194466 24 V 0.209041 -0.223873 25 V 0.213394 -0.229220 26 V 0.218697 -0.234944 27 V 0.224114 -0.217974 28 V 0.228368 -0.225495 29 V 0.233957 -0.211881 30 V 0.237618 -0.187459 31 V 0.239424 -0.235692 32 V 0.241703 -0.235144 33 V 0.244140 -0.229693 34 V 0.246818 -0.202492 Total kinetic energy from orbitals=-2.116778762240D+01 Exact polarizability: 59.572 -0.003 39.687 -2.192 -0.001 28.851 Approx polarizability: 42.265 -0.003 26.397 -1.781 -0.001 20.190 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 --- -4.8645 -2.9190 -0.0465 0.0101 0.0613 1.4707 Low frequencies --- 119.2419 243.5119 343.3381 Diagonal vibrational polarizability: 3.6300804 1.9681031 6.5541137 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 -- 119.2418 243.5119 343.3381 Red. masses -- 1.7421 1.7371 1.8425 Frc consts -- 0.0146 0.0607 0.1280 IR Inten -- 0.8574 0.2429 0.0135 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.09 0.00 -0.02 -0.06 0.01 0.02 0.18 2 1 -0.03 0.00 -0.26 0.00 -0.03 -0.13 0.05 0.01 0.43 3 6 0.02 0.01 0.14 -0.01 -0.04 -0.05 -0.05 -0.01 -0.04 4 1 0.30 0.02 0.24 -0.12 -0.15 -0.08 -0.35 0.07 -0.16 5 1 -0.15 0.05 0.38 0.05 -0.01 -0.16 0.13 -0.12 -0.29 6 6 -0.02 0.00 -0.09 0.00 -0.02 0.06 -0.01 0.02 -0.18 7 1 -0.03 0.00 -0.26 0.00 -0.03 0.13 -0.05 0.01 -0.43 8 6 0.02 -0.01 0.14 0.01 -0.04 0.05 0.05 -0.01 0.04 9 1 0.30 -0.02 0.24 0.12 -0.15 0.08 0.35 0.07 0.16 10 1 -0.15 -0.05 0.38 -0.05 -0.01 0.16 -0.13 -0.12 0.29 11 6 -0.01 0.04 -0.06 0.06 0.05 -0.13 0.01 -0.01 -0.02 12 1 -0.02 0.21 -0.06 0.25 0.32 -0.12 0.01 0.03 -0.02 13 1 -0.01 0.00 -0.19 0.04 -0.03 -0.44 -0.01 -0.01 -0.05 14 6 -0.01 -0.04 -0.06 -0.06 0.05 0.13 -0.01 -0.01 0.02 15 1 -0.02 -0.21 -0.06 -0.25 0.32 0.12 -0.01 0.03 0.02 16 1 -0.01 0.00 -0.19 -0.04 -0.03 0.44 0.01 -0.01 0.05 4 5 6 A A A Frequencies -- 469.4611 480.0988 672.1678 Red. masses -- 2.7735 4.2414 1.7008 Frc consts -- 0.3601 0.5760 0.4527 IR Inten -- 7.2764 0.2504 43.4967 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.10 0.01 0.01 -0.19 0.08 -0.09 -0.12 0.00 2 1 0.03 0.14 0.05 -0.12 -0.09 0.24 -0.01 -0.14 0.31 3 6 0.05 0.09 0.01 0.27 0.00 -0.04 0.05 -0.05 -0.04 4 1 0.20 0.09 0.08 0.32 0.07 -0.03 0.34 -0.01 0.08 5 1 -0.04 -0.04 0.17 0.24 -0.02 -0.01 -0.11 0.07 0.20 6 6 0.11 -0.10 0.01 -0.01 -0.19 -0.08 -0.09 0.12 0.00 7 1 0.03 -0.14 0.05 0.12 -0.09 -0.24 -0.01 0.14 0.31 8 6 0.05 -0.09 0.01 -0.27 0.00 0.04 0.05 0.05 -0.04 9 1 0.20 -0.09 0.08 -0.32 0.07 0.03 0.34 0.01 0.08 10 1 -0.04 0.04 0.17 -0.24 -0.02 0.01 -0.11 -0.07 0.20 11 6 -0.14 -0.16 -0.06 -0.04 0.17 0.05 0.03 -0.01 -0.03 12 1 -0.31 -0.38 -0.05 -0.07 0.29 0.04 -0.10 -0.28 -0.01 13 1 -0.05 -0.13 0.22 0.13 0.04 -0.01 0.00 0.09 0.27 14 6 -0.14 0.16 -0.06 0.04 0.17 -0.05 0.03 0.01 -0.03 15 1 -0.31 0.38 -0.05 0.07 0.29 -0.04 -0.10 0.28 -0.01 16 1 -0.05 0.13 0.22 -0.13 0.04 0.01 0.00 -0.09 0.27 7 8 9 A A A Frequencies -- 763.9705 806.1512 918.4984 Red. masses -- 1.3112 1.3468 2.3144 Frc consts -- 0.4509 0.5157 1.1504 IR Inten -- 31.2839 6.5387 18.5162 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.05 -0.07 0.00 0.03 0.02 -0.05 -0.12 -0.01 2 1 0.05 0.07 0.57 0.05 0.01 0.24 -0.02 -0.12 0.04 3 6 -0.03 0.02 -0.03 -0.04 -0.01 -0.09 0.12 0.02 0.01 4 1 0.13 -0.11 0.05 0.33 0.10 0.06 -0.01 -0.07 -0.03 5 1 -0.13 0.08 0.11 -0.25 -0.03 0.27 0.23 0.03 -0.17 6 6 0.03 -0.05 -0.07 0.00 0.03 -0.02 -0.05 0.12 -0.01 7 1 0.05 -0.07 0.57 -0.05 0.01 -0.24 -0.02 0.12 0.04 8 6 -0.03 -0.02 -0.03 0.04 -0.01 0.09 0.12 -0.02 0.01 9 1 0.13 0.11 0.05 -0.33 0.10 -0.06 -0.01 0.07 -0.03 10 1 -0.13 -0.08 0.11 0.25 -0.03 -0.27 0.23 -0.03 -0.17 11 6 -0.01 0.01 0.05 0.01 -0.04 0.05 -0.09 -0.13 0.04 12 1 0.15 0.16 0.04 0.05 0.29 0.03 0.17 0.21 0.02 13 1 -0.03 -0.04 -0.17 -0.01 -0.11 -0.25 -0.10 -0.24 -0.44 14 6 -0.01 -0.01 0.05 -0.01 -0.04 -0.06 -0.09 0.13 0.04 15 1 0.15 -0.16 0.04 -0.05 0.29 -0.03 0.17 -0.21 0.02 16 1 -0.03 0.04 -0.17 0.01 -0.11 0.25 -0.10 0.24 -0.44 10 11 12 A A A Frequencies -- 929.1802 942.4336 960.7060 Red. masses -- 1.6645 1.5033 1.9420 Frc consts -- 0.8467 0.7867 1.0560 IR Inten -- 5.9443 4.4329 0.6184 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.05 0.06 -0.02 -0.01 -0.08 0.00 -0.05 0.11 2 1 -0.05 0.06 -0.48 0.00 0.00 0.34 0.01 -0.09 -0.54 3 6 0.08 0.03 0.03 0.03 0.00 0.11 -0.09 -0.04 -0.01 4 1 -0.05 0.20 -0.04 -0.32 -0.10 -0.03 0.02 0.12 0.01 5 1 0.15 -0.03 -0.09 0.22 0.03 -0.22 -0.15 -0.23 0.14 6 6 -0.01 0.05 -0.06 -0.02 0.01 -0.08 0.00 -0.05 -0.11 7 1 0.05 0.06 0.48 0.00 0.00 0.34 -0.01 -0.09 0.54 8 6 -0.08 0.03 -0.03 0.03 0.00 0.11 0.09 -0.04 0.01 9 1 0.05 0.20 0.04 -0.32 0.10 -0.03 -0.02 0.12 -0.01 10 1 -0.15 -0.03 0.09 0.22 -0.03 -0.22 0.15 -0.23 -0.14 11 6 -0.07 -0.10 0.03 0.02 0.01 -0.05 0.07 0.10 0.05 12 1 0.05 0.20 0.02 -0.34 0.02 -0.06 -0.02 0.07 0.02 13 1 -0.11 -0.14 -0.29 0.13 -0.01 0.14 0.15 0.05 0.12 14 6 0.07 -0.10 -0.03 0.02 -0.01 -0.05 -0.07 0.10 -0.05 15 1 -0.05 0.20 -0.02 -0.34 -0.02 -0.06 0.02 0.07 -0.02 16 1 0.11 -0.14 0.29 0.13 0.01 0.14 -0.15 0.05 -0.12 13 14 15 A A A Frequencies -- 995.0893 1027.9198 1071.6930 Red. masses -- 1.9158 2.1213 2.0044 Frc consts -- 1.1177 1.3206 1.3563 IR Inten -- 15.7978 9.1542 0.9090 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.08 0.00 0.04 0.15 -0.03 -0.02 -0.05 -0.11 2 1 0.32 -0.23 -0.03 0.24 0.01 0.03 -0.01 -0.04 0.21 3 6 -0.14 -0.02 0.02 0.10 -0.10 0.01 -0.05 0.01 0.11 4 1 -0.04 -0.03 0.03 0.05 -0.17 0.01 -0.29 0.33 -0.06 5 1 -0.15 -0.01 0.09 0.13 -0.42 -0.02 0.09 -0.30 -0.07 6 6 0.05 0.08 0.00 -0.04 0.15 0.03 0.02 -0.05 0.11 7 1 0.32 0.23 -0.03 -0.24 0.01 -0.03 0.01 -0.04 -0.21 8 6 -0.14 0.02 0.02 -0.10 -0.10 -0.01 0.05 0.01 -0.11 9 1 -0.04 0.03 0.03 -0.05 -0.17 -0.01 0.29 0.33 0.06 10 1 -0.15 0.01 0.09 -0.13 -0.42 0.02 -0.09 -0.30 0.07 11 6 0.05 -0.10 -0.02 0.06 0.02 0.03 0.02 0.02 0.12 12 1 -0.04 0.05 -0.02 -0.03 -0.02 0.01 0.08 0.28 0.08 13 1 0.41 -0.30 -0.05 0.35 -0.17 0.09 0.01 -0.04 -0.13 14 6 0.05 0.10 -0.02 -0.06 0.01 -0.03 -0.02 0.02 -0.12 15 1 -0.04 -0.05 -0.02 0.03 -0.02 -0.01 -0.08 0.28 -0.08 16 1 0.41 0.30 -0.05 -0.36 -0.17 -0.09 -0.01 -0.04 0.13 16 17 18 A A A Frequencies -- 1108.9068 1122.2631 1156.1726 Red. masses -- 1.1195 1.2309 1.1446 Frc consts -- 0.8111 0.9134 0.9015 IR Inten -- 4.2317 1.7853 0.9641 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.05 0.01 0.00 -0.01 -0.03 0.03 -0.01 2 1 -0.09 0.06 -0.11 -0.14 0.10 0.01 -0.23 0.14 0.02 3 6 0.02 -0.01 -0.04 0.04 0.03 -0.05 0.03 -0.05 -0.03 4 1 0.08 -0.46 0.05 0.09 0.17 -0.04 0.10 0.05 -0.01 5 1 -0.03 0.34 -0.02 0.02 -0.37 0.04 0.01 -0.48 0.07 6 6 0.00 -0.02 0.05 -0.01 0.00 0.01 -0.03 -0.03 -0.01 7 1 -0.09 -0.06 -0.11 0.14 0.10 -0.01 -0.23 -0.14 0.02 8 6 0.02 0.01 -0.04 -0.04 0.03 0.05 0.03 0.05 -0.03 9 1 0.08 0.46 0.05 -0.09 0.17 0.04 0.10 -0.05 -0.01 10 1 -0.03 -0.35 -0.02 -0.02 -0.37 -0.04 0.01 0.48 0.07 11 6 -0.01 0.01 0.00 0.07 -0.02 -0.02 0.00 -0.01 0.03 12 1 -0.26 0.18 -0.02 0.27 -0.24 0.01 -0.17 0.19 0.01 13 1 0.13 -0.07 0.01 -0.32 0.22 0.03 0.28 -0.16 0.02 14 6 -0.01 -0.01 0.00 -0.07 -0.02 0.02 0.00 0.01 0.03 15 1 -0.26 -0.18 -0.02 -0.27 -0.23 -0.01 -0.17 -0.19 0.01 16 1 0.13 0.07 0.01 0.32 0.22 -0.03 0.28 0.16 0.02 19 20 21 A A A Frequencies -- 1168.7832 1184.4539 1193.3354 Red. masses -- 1.2398 1.4379 1.3883 Frc consts -- 0.9979 1.1885 1.1648 IR Inten -- 0.1104 1.4542 0.1904 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.01 0.00 0.00 -0.02 0.02 -0.04 -0.01 2 1 -0.34 0.20 0.03 0.32 -0.20 0.00 0.17 -0.11 -0.01 3 6 0.01 0.04 -0.02 -0.01 -0.03 -0.01 0.02 0.07 -0.05 4 1 -0.02 0.26 -0.04 0.07 0.49 -0.04 0.04 0.46 -0.08 5 1 -0.03 -0.01 0.04 -0.01 -0.16 0.04 -0.03 0.17 0.01 6 6 0.01 -0.02 0.01 0.00 0.00 0.02 0.02 0.04 -0.01 7 1 0.34 0.20 -0.03 -0.32 -0.20 0.00 0.17 0.11 -0.01 8 6 -0.01 0.05 0.02 0.01 -0.03 0.01 0.02 -0.07 -0.05 9 1 0.02 0.26 0.05 -0.07 0.49 0.04 0.04 -0.46 -0.08 10 1 0.03 -0.01 -0.04 0.01 -0.16 -0.04 -0.03 -0.17 0.01 11 6 0.05 -0.04 -0.05 -0.08 0.01 -0.11 -0.03 0.06 0.06 12 1 -0.15 -0.04 -0.06 -0.22 -0.04 -0.09 -0.36 0.25 0.02 13 1 0.42 -0.23 0.07 -0.03 0.04 0.04 0.07 -0.02 0.04 14 6 -0.05 -0.04 0.05 0.08 0.01 0.11 -0.03 -0.06 0.06 15 1 0.15 -0.04 0.06 0.22 -0.04 0.09 -0.36 -0.25 0.02 16 1 -0.42 -0.23 -0.07 0.03 0.04 -0.04 0.07 0.02 0.04 22 23 24 A A A Frequencies -- 1226.0026 1268.1666 1269.7282 Red. masses -- 1.0649 1.0977 1.1222 Frc consts -- 0.9431 1.0401 1.0659 IR Inten -- 0.9970 58.6981 0.0133 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 2 1 0.23 -0.15 -0.01 0.03 -0.01 0.00 -0.06 0.03 0.00 3 6 0.02 0.00 -0.01 -0.06 0.01 0.02 -0.07 0.00 0.02 4 1 -0.03 0.23 -0.06 0.46 0.03 0.18 0.45 0.04 0.18 5 1 -0.01 0.31 -0.03 0.26 -0.04 -0.42 0.25 -0.04 -0.40 6 6 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 7 1 -0.23 -0.15 0.01 0.03 0.01 0.00 0.06 0.03 0.00 8 6 -0.02 0.00 0.01 -0.06 -0.01 0.02 0.07 0.00 -0.02 9 1 0.03 0.23 0.06 0.45 -0.03 0.18 -0.46 0.04 -0.18 10 1 0.01 0.31 0.03 0.26 0.04 -0.41 -0.25 -0.04 0.41 11 6 0.03 0.00 0.03 0.00 0.00 0.00 -0.01 0.00 0.00 12 1 0.43 -0.20 0.06 0.01 0.06 0.00 0.11 0.03 0.00 13 1 0.18 -0.10 0.02 -0.01 0.03 0.08 0.07 -0.03 0.07 14 6 -0.03 0.00 -0.03 0.00 0.00 0.00 0.01 0.00 0.00 15 1 -0.43 -0.20 -0.06 0.01 -0.06 0.00 -0.11 0.03 0.00 16 1 -0.18 -0.10 -0.02 -0.01 -0.03 0.08 -0.07 -0.03 -0.07 25 26 27 A A A Frequencies -- 1283.5238 1288.9824 1293.2481 Red. masses -- 2.0738 1.1005 1.2384 Frc consts -- 2.0129 1.0773 1.2203 IR Inten -- 0.0379 19.3788 8.7869 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 0.00 0.01 0.00 0.01 -0.02 0.00 2 1 0.38 -0.26 -0.03 -0.02 0.02 0.00 -0.01 0.00 0.00 3 6 0.03 0.10 0.00 0.01 -0.01 0.00 -0.01 0.04 0.00 4 1 0.07 -0.04 0.04 -0.07 -0.02 -0.02 0.06 -0.10 0.04 5 1 0.10 0.09 -0.12 -0.04 -0.02 0.07 0.03 -0.10 -0.04 6 6 0.00 -0.03 0.00 0.00 0.01 0.00 0.01 0.02 0.00 7 1 -0.38 -0.26 0.03 0.02 0.02 0.00 -0.02 0.00 0.00 8 6 -0.03 0.10 0.00 -0.01 -0.01 0.00 -0.01 -0.04 0.00 9 1 -0.07 -0.04 -0.04 0.07 -0.02 0.02 0.06 0.10 0.04 10 1 -0.10 0.09 0.13 0.04 -0.02 -0.07 0.03 0.10 -0.04 11 6 0.17 -0.08 0.00 -0.03 -0.04 -0.04 0.00 0.08 0.03 12 1 -0.33 0.24 -0.05 0.27 0.41 -0.01 -0.17 -0.48 0.02 13 1 -0.09 0.10 0.11 0.04 0.10 0.48 0.11 -0.15 -0.42 14 6 -0.17 -0.08 0.00 0.03 -0.04 0.04 0.00 -0.08 0.03 15 1 0.33 0.24 0.05 -0.27 0.41 0.01 -0.17 0.48 0.02 16 1 0.09 0.10 -0.10 -0.04 0.10 -0.48 0.11 0.15 -0.41 28 29 30 A A A Frequencies -- 1308.1994 1323.8289 1344.8598 Red. masses -- 1.8271 1.2997 1.7432 Frc consts -- 1.8423 1.3420 1.8576 IR Inten -- 11.6238 3.9947 25.1859 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 0.00 0.05 -0.04 -0.01 0.00 -0.05 0.00 2 1 -0.05 0.06 0.01 -0.35 0.22 0.03 0.21 -0.17 -0.02 3 6 -0.02 -0.14 0.01 -0.01 -0.07 0.02 -0.02 0.15 -0.02 4 1 0.05 0.26 -0.02 0.00 0.24 -0.03 -0.02 -0.31 0.03 5 1 -0.01 0.21 -0.05 0.01 0.32 -0.06 -0.03 -0.39 0.09 6 6 -0.01 -0.06 0.00 0.05 0.04 -0.01 0.00 -0.05 0.00 7 1 -0.05 -0.06 0.01 -0.35 -0.22 0.03 -0.21 -0.17 0.02 8 6 -0.02 0.14 0.01 -0.01 0.07 0.02 0.02 0.15 0.02 9 1 0.05 -0.26 -0.02 0.00 -0.24 -0.03 0.02 -0.31 -0.03 10 1 -0.01 -0.21 -0.05 0.00 -0.32 -0.06 0.03 -0.39 -0.09 11 6 0.08 -0.08 0.03 -0.05 0.03 -0.01 -0.08 -0.01 -0.01 12 1 -0.37 -0.07 0.00 0.21 -0.11 0.01 0.16 -0.12 0.02 13 1 -0.28 0.04 -0.34 0.27 -0.15 0.04 0.24 -0.19 -0.06 14 6 0.08 0.08 0.03 -0.05 -0.03 -0.01 0.08 -0.01 0.01 15 1 -0.37 0.07 0.00 0.21 0.11 0.01 -0.16 -0.12 -0.02 16 1 -0.28 -0.04 -0.34 0.27 0.15 0.04 -0.24 -0.19 0.06 31 32 33 A A A Frequencies -- 1354.3701 1801.0343 2663.7062 Red. masses -- 2.0053 9.2584 1.0776 Frc consts -- 2.1672 17.6942 4.5050 IR Inten -- 1.0839 0.6454 1.2885 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.14 0.01 0.60 -0.07 -0.04 0.00 0.00 0.00 2 1 0.44 -0.24 -0.03 0.10 0.23 0.00 0.01 0.01 0.00 3 6 0.07 -0.09 0.00 -0.06 0.03 0.00 0.01 0.01 0.04 4 1 0.03 0.07 -0.01 -0.04 0.11 -0.07 0.16 -0.05 -0.38 5 1 0.05 0.13 -0.05 -0.02 0.19 0.06 -0.30 -0.03 -0.18 6 6 -0.09 -0.14 0.01 -0.60 -0.07 0.04 0.00 0.00 0.00 7 1 0.45 0.24 -0.03 -0.10 0.23 0.00 -0.01 0.01 0.00 8 6 0.07 0.09 0.00 0.06 0.03 0.00 -0.01 0.01 -0.04 9 1 0.03 -0.07 -0.01 0.04 0.11 0.07 -0.15 -0.05 0.37 10 1 0.05 -0.13 -0.05 0.02 0.19 -0.06 0.29 -0.03 0.18 11 6 -0.06 0.04 0.00 0.00 0.00 0.00 -0.01 -0.02 0.03 12 1 0.18 -0.11 0.01 0.01 0.00 0.00 0.02 -0.02 -0.36 13 1 0.31 -0.18 0.00 0.03 -0.02 -0.01 0.14 0.23 -0.06 14 6 -0.06 -0.04 0.00 0.00 0.00 0.00 0.01 -0.02 -0.03 15 1 0.18 0.11 0.01 -0.01 0.00 0.00 -0.02 -0.02 0.37 16 1 0.31 0.18 0.00 -0.03 -0.02 0.01 -0.14 0.23 0.06 34 35 36 A A A Frequencies -- 2665.6069 2678.0615 2686.6143 Red. masses -- 1.0803 1.0863 1.0897 Frc consts -- 4.5225 4.5902 4.6342 IR Inten -- 26.6403 10.3896 77.5904 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.01 -0.02 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 3 6 -0.01 -0.01 -0.05 -0.01 -0.01 -0.04 -0.01 -0.01 -0.02 4 1 -0.18 0.06 0.44 -0.12 0.04 0.29 -0.08 0.02 0.17 5 1 0.35 0.03 0.21 0.28 0.03 0.18 0.20 0.02 0.13 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 0.02 0.00 0.01 -0.01 0.00 -0.01 0.01 0.00 8 6 -0.01 0.01 -0.05 0.01 -0.01 0.04 -0.01 0.01 -0.02 9 1 -0.18 -0.06 0.45 0.12 0.03 -0.29 -0.08 -0.02 0.17 10 1 0.35 -0.03 0.22 -0.28 0.03 -0.17 0.21 -0.02 0.13 11 6 -0.01 -0.01 0.02 -0.01 -0.02 0.04 0.02 0.03 -0.04 12 1 0.01 -0.01 -0.24 0.02 -0.03 -0.39 -0.02 0.03 0.39 13 1 0.10 0.17 -0.04 0.18 0.30 -0.08 -0.25 -0.42 0.11 14 6 -0.01 0.01 0.02 0.01 -0.02 -0.04 0.02 -0.03 -0.04 15 1 0.01 0.01 -0.23 -0.02 -0.03 0.40 -0.01 -0.03 0.39 16 1 0.10 -0.17 -0.04 -0.18 0.31 0.08 -0.25 0.42 0.11 37 38 39 A A A Frequencies -- 2738.6574 2740.0959 2743.7921 Red. masses -- 1.0474 1.0490 1.0447 Frc consts -- 4.6287 4.6406 4.6337 IR Inten -- 57.6601 2.5136 25.3206 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 2 1 0.04 0.06 0.00 -0.06 -0.09 0.00 0.01 0.02 0.00 3 6 0.04 0.00 -0.01 -0.04 0.00 0.01 0.00 0.00 0.00 4 1 -0.15 0.06 0.44 0.15 -0.06 -0.44 0.01 0.00 -0.04 5 1 -0.41 -0.05 -0.30 0.41 0.05 0.29 0.00 0.00 0.00 6 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 7 1 0.04 -0.06 0.00 0.06 -0.09 0.00 -0.01 0.02 0.00 8 6 0.04 0.00 -0.01 0.04 0.00 -0.01 0.00 0.00 0.00 9 1 -0.15 -0.06 0.44 -0.15 -0.06 0.45 -0.01 0.00 0.04 10 1 -0.41 0.05 -0.30 -0.41 0.05 -0.30 0.00 0.00 0.00 11 6 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 -0.03 -0.02 12 1 0.00 0.00 -0.04 0.00 0.00 0.01 -0.04 0.00 0.46 13 1 -0.05 -0.09 0.03 -0.02 -0.04 0.01 0.27 0.44 -0.15 14 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 -0.03 0.02 15 1 0.00 0.00 -0.04 0.00 0.00 -0.01 0.04 0.00 -0.46 16 1 -0.05 0.09 0.03 0.02 -0.04 -0.01 -0.26 0.44 0.15 40 41 42 A A A Frequencies -- 2745.8333 2747.8046 2759.5928 Red. masses -- 1.0665 1.0550 1.0771 Frc consts -- 4.7376 4.6931 4.8327 IR Inten -- 83.6545 25.3518 48.9063 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 0.00 -0.01 -0.01 0.00 -0.03 -0.05 0.00 2 1 0.36 0.57 -0.03 0.10 0.16 -0.01 0.37 0.59 -0.03 3 6 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.01 0.00 0.00 4 1 0.00 0.00 0.00 0.04 -0.01 -0.10 0.02 -0.01 -0.06 5 1 0.04 0.00 0.03 0.04 0.00 0.04 0.08 0.01 0.05 6 6 -0.03 0.04 0.00 -0.01 0.01 0.00 0.03 -0.05 0.00 7 1 0.36 -0.57 -0.03 0.10 -0.17 -0.01 -0.37 0.59 0.03 8 6 0.00 0.00 0.00 -0.01 0.01 0.01 0.01 0.00 0.00 9 1 0.00 0.00 0.00 0.04 0.01 -0.10 -0.02 -0.01 0.06 10 1 0.04 0.00 0.03 0.04 0.00 0.04 -0.08 0.01 -0.05 11 6 -0.01 -0.01 -0.01 0.02 0.02 0.03 0.00 0.00 0.00 12 1 -0.01 0.00 0.15 0.04 -0.01 -0.51 0.00 0.00 -0.02 13 1 0.06 0.11 -0.04 -0.21 -0.35 0.12 -0.01 -0.02 0.01 14 6 -0.01 0.01 -0.01 0.02 -0.03 0.03 0.00 0.00 0.00 15 1 -0.01 0.00 0.16 0.04 0.01 -0.51 0.00 0.00 0.02 16 1 0.07 -0.11 -0.04 -0.21 0.35 0.12 0.01 -0.02 -0.01 ------------------- - 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 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 383.06765 397.40545 709.20324 X 1.00000 -0.00005 -0.00247 Y 0.00005 1.00000 -0.00001 Z 0.00247 0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22611 0.21795 0.12213 Rotational constants (GHZ): 4.71129 4.54131 2.54474 Zero-point vibrational energy 356541.5 (Joules/Mol) 85.21547 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 171.56 350.36 493.99 675.45 690.75 (Kelvin) 967.10 1099.18 1159.87 1321.51 1336.88 1355.95 1382.24 1431.71 1478.95 1541.93 1595.47 1614.68 1663.47 1681.62 1704.16 1716.94 1763.94 1824.61 1826.85 1846.70 1854.56 1860.69 1882.20 1904.69 1934.95 1948.63 2591.28 3832.47 3835.21 3853.13 3865.43 3940.31 3942.38 3947.70 3950.64 3953.47 3970.43 Zero-point correction= 0.135799 (Hartree/Particle) Thermal correction to Energy= 0.141496 Thermal correction to Enthalpy= 0.142440 Thermal correction to Gibbs Free Energy= 0.106832 Sum of electronic and zero-point Energies= 0.129614 Sum of electronic and thermal Energies= 0.135311 Sum of electronic and thermal Enthalpies= 0.136255 Sum of electronic and thermal Free Energies= 0.100647 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.790 21.906 74.943 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.182 Vibrational 87.012 15.944 9.632 Vibration 1 0.609 1.933 3.113 Vibration 2 0.659 1.773 1.777 Vibration 3 0.722 1.589 1.197 Vibration 4 0.827 1.318 0.739 Vibration 5 0.836 1.294 0.710 Q Log10(Q) Ln(Q) Total Bot 0.725878D-49 -49.139136 -113.147043 Total V=0 0.210940D+14 13.324159 30.680010 Vib (Bot) 0.211145D-61 -61.675420 -142.012903 Vib (Bot) 1 0.171411D+01 0.234038 0.538893 Vib (Bot) 2 0.803924D+00 -0.094785 -0.218250 Vib (Bot) 3 0.539678D+00 -0.267865 -0.616783 Vib (Bot) 4 0.359456D+00 -0.444354 -1.023162 Vib (Bot) 5 0.348329D+00 -0.458010 -1.054607 Vib (V=0) 0.613586D+01 0.787875 1.814150 Vib (V=0) 1 0.228554D+01 0.358990 0.826604 Vib (V=0) 2 0.144673D+01 0.160387 0.369305 Vib (V=0) 3 0.123570D+01 0.091913 0.211636 Vib (V=0) 4 0.111580D+01 0.047586 0.109571 Vib (V=0) 5 0.110937D+01 0.045077 0.103793 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.117621D+06 5.070486 11.675226 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000049775 0.000008911 0.000011869 2 1 0.000003096 0.000007712 -0.000008031 3 6 0.000043920 0.000007514 -0.000000807 4 1 -0.000000637 -0.000005623 -0.000010456 5 1 -0.000011226 -0.000008261 0.000001834 6 6 0.000006892 -0.000006589 0.000002425 7 1 -0.000003514 -0.000000872 0.000005713 8 6 0.000003386 0.000014715 -0.000005085 9 1 0.000003496 0.000008189 0.000001533 10 1 -0.000000179 0.000013804 -0.000000056 11 6 0.000026202 0.000010986 0.000034448 12 1 -0.000000029 -0.000011577 -0.000012014 13 1 0.000003005 -0.000017454 -0.000011186 14 6 -0.000017404 -0.000025099 -0.000014100 15 1 -0.000011524 0.000008630 0.000011557 16 1 0.000004291 -0.000004985 -0.000007643 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049775 RMS 0.000014513 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000033172 RMS 0.000007967 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00116 0.00302 0.00700 0.01599 0.01692 Eigenvalues --- 0.02778 0.03063 0.03094 0.03285 0.03378 Eigenvalues --- 0.03419 0.03961 0.04497 0.05969 0.06623 Eigenvalues --- 0.06832 0.07626 0.07642 0.07832 0.09214 Eigenvalues --- 0.09507 0.10803 0.10837 0.14154 0.15159 Eigenvalues --- 0.15896 0.24480 0.24781 0.25343 0.25396 Eigenvalues --- 0.25458 0.25487 0.25958 0.27120 0.27346 Eigenvalues --- 0.27978 0.32129 0.36335 0.36526 0.38201 Eigenvalues --- 0.43748 0.71691 Angle between quadratic step and forces= 70.99 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00018347 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05695 0.00001 0.00000 0.00003 0.00003 2.05698 R2 2.83609 0.00003 0.00000 0.00009 0.00009 2.83618 R3 2.52653 -0.00002 0.00000 -0.00004 -0.00004 2.52649 R4 2.09850 0.00001 0.00000 0.00001 0.00001 2.09851 R5 2.09364 -0.00001 0.00000 -0.00005 -0.00005 2.09358 R6 2.90472 0.00002 0.00000 0.00009 0.00009 2.90481 R7 2.05697 0.00000 0.00000 0.00001 0.00001 2.05698 R8 2.83621 -0.00002 0.00000 -0.00003 -0.00003 2.83618 R9 2.09851 0.00000 0.00000 0.00000 0.00000 2.09851 R10 2.09357 0.00000 0.00000 0.00001 0.00001 2.09358 R11 2.90478 0.00002 0.00000 0.00003 0.00003 2.90481 R12 2.09196 0.00001 0.00000 0.00006 0.00006 2.09202 R13 2.08761 0.00001 0.00000 0.00004 0.00004 2.08765 R14 2.90008 -0.00002 0.00000 -0.00008 -0.00008 2.90000 R15 2.09197 0.00001 0.00000 0.00005 0.00005 2.09202 R16 2.08764 0.00001 0.00000 0.00001 0.00001 2.08765 A1 2.00586 0.00000 0.00000 -0.00003 -0.00003 2.00583 A2 2.12339 0.00000 0.00000 0.00001 0.00001 2.12340 A3 2.15383 0.00000 0.00000 0.00002 0.00002 2.15385 A4 1.89547 0.00001 0.00000 0.00006 0.00006 1.89553 A5 1.92050 0.00000 0.00000 0.00003 0.00003 1.92053 A6 1.96382 -0.00001 0.00000 -0.00009 -0.00009 1.96373 A7 1.84887 0.00000 0.00000 0.00014 0.00014 1.84901 A8 1.91687 0.00000 0.00000 -0.00003 -0.00003 1.91684 A9 1.91469 0.00000 0.00000 -0.00009 -0.00009 1.91460 A10 2.12337 0.00000 0.00000 0.00003 0.00003 2.12340 A11 2.15383 0.00000 0.00000 0.00001 0.00001 2.15385 A12 2.00586 0.00000 0.00000 -0.00004 -0.00004 2.00583 A13 1.89559 -0.00001 0.00000 -0.00006 -0.00006 1.89553 A14 1.92067 -0.00001 0.00000 -0.00014 -0.00014 1.92053 A15 1.96368 0.00001 0.00000 0.00005 0.00005 1.96373 A16 1.84897 0.00000 0.00000 0.00004 0.00004 1.84901 A17 1.91682 0.00000 0.00000 0.00002 0.00002 1.91684 A18 1.91451 0.00001 0.00000 0.00008 0.00008 1.91460 A19 1.91179 0.00000 0.00000 0.00005 0.00005 1.91183 A20 1.92134 0.00001 0.00000 0.00013 0.00013 1.92148 A21 1.93518 0.00000 0.00000 0.00003 0.00003 1.93521 A22 1.85622 -0.00001 0.00000 -0.00022 -0.00022 1.85599 A23 1.91301 0.00000 0.00000 0.00001 0.00001 1.91302 A24 1.92465 0.00000 0.00000 0.00000 0.00000 1.92465 A25 1.93523 0.00000 0.00000 -0.00002 -0.00002 1.93521 A26 1.91191 0.00000 0.00000 -0.00007 -0.00007 1.91183 A27 1.92149 0.00000 0.00000 -0.00001 -0.00001 1.92148 A28 1.91312 0.00000 0.00000 -0.00010 -0.00010 1.91302 A29 1.92460 0.00000 0.00000 0.00005 0.00005 1.92465 A30 1.85584 0.00000 0.00000 0.00015 0.00015 1.85599 D1 -1.27766 0.00000 0.00000 -0.00003 -0.00003 -1.27768 D2 0.73879 0.00001 0.00000 0.00019 0.00019 0.73898 D3 2.87967 0.00000 0.00000 0.00003 0.00003 2.87970 D4 1.84795 0.00000 0.00000 -0.00008 -0.00008 1.84788 D5 -2.41879 0.00001 0.00000 0.00014 0.00014 -2.41865 D6 -0.27791 0.00000 0.00000 -0.00002 -0.00002 -0.27793 D7 -0.00814 0.00000 0.00000 -0.00032 -0.00032 -0.00846 D8 -3.13263 0.00000 0.00000 -0.00034 -0.00034 -3.13297 D9 -3.13271 0.00000 0.00000 -0.00026 -0.00026 -3.13297 D10 0.02599 0.00000 0.00000 -0.00029 -0.00029 0.02570 D11 0.77151 0.00000 0.00000 0.00017 0.00017 0.77168 D12 -1.34222 0.00001 0.00000 0.00035 0.00035 -1.34187 D13 2.90610 0.00000 0.00000 0.00022 0.00022 2.90631 D14 -1.34216 0.00000 0.00000 0.00018 0.00018 -1.34198 D15 2.82730 0.00001 0.00000 0.00036 0.00036 2.82766 D16 0.79243 0.00000 0.00000 0.00022 0.00022 0.79266 D17 2.91565 0.00000 0.00000 0.00008 0.00008 2.91573 D18 0.80192 0.00001 0.00000 0.00026 0.00026 0.80218 D19 -1.23294 0.00000 0.00000 0.00012 0.00012 -1.23282 D20 1.84743 0.00001 0.00000 0.00045 0.00045 1.84788 D21 -2.41903 0.00000 0.00000 0.00038 0.00038 -2.41865 D22 -0.27836 0.00000 0.00000 0.00043 0.00043 -0.27793 D23 -1.27811 0.00001 0.00000 0.00042 0.00042 -1.27768 D24 0.73862 0.00000 0.00000 0.00036 0.00036 0.73898 D25 2.87929 0.00000 0.00000 0.00041 0.00041 2.87970 D26 -1.34157 0.00000 0.00000 -0.00030 -0.00030 -1.34187 D27 2.90645 0.00000 0.00000 -0.00013 -0.00013 2.90631 D28 0.77192 0.00000 0.00000 -0.00024 -0.00024 0.77168 D29 2.82793 0.00000 0.00000 -0.00027 -0.00027 2.82766 D30 0.79276 0.00000 0.00000 -0.00011 -0.00011 0.79266 D31 -1.34177 0.00000 0.00000 -0.00021 -0.00021 -1.34198 D32 0.80256 0.00000 0.00000 -0.00038 -0.00038 0.80218 D33 -1.23261 0.00000 0.00000 -0.00021 -0.00021 -1.23282 D34 2.91605 0.00000 0.00000 -0.00032 -0.00032 2.91573 D35 -1.03522 0.00000 0.00000 -0.00004 -0.00004 -1.03526 D36 1.07779 0.00000 0.00000 -0.00021 -0.00021 1.07759 D37 3.11518 0.00000 0.00000 -0.00005 -0.00005 3.11513 D38 1.07755 0.00001 0.00000 0.00004 0.00004 1.07759 D39 -3.09262 0.00000 0.00000 -0.00012 -0.00012 -3.09275 D40 -1.05523 0.00001 0.00000 0.00003 0.00003 -1.05520 D41 3.11536 -0.00001 0.00000 -0.00023 -0.00023 3.11513 D42 -1.05481 -0.00001 0.00000 -0.00039 -0.00039 -1.05520 D43 0.98258 -0.00001 0.00000 -0.00024 -0.00024 0.98235 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000982 0.001800 YES RMS Displacement 0.000183 0.001200 YES Predicted change in Energy=-2.146775D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0885 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5008 -DE/DX = 0.0 ! ! R3 R(1,6) 1.337 -DE/DX = 0.0 ! ! R4 R(3,4) 1.1105 -DE/DX = 0.0 ! ! R5 R(3,5) 1.1079 -DE/DX = 0.0 ! ! R6 R(3,14) 1.5371 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0885 -DE/DX = 0.0 ! ! R8 R(6,8) 1.5009 -DE/DX = 0.0 ! ! R9 R(8,9) 1.1105 -DE/DX = 0.0 ! ! R10 R(8,10) 1.1079 -DE/DX = 0.0 ! ! R11 R(8,11) 1.5371 -DE/DX = 0.0 ! ! R12 R(11,12) 1.107 -DE/DX = 0.0 ! ! R13 R(11,13) 1.1047 -DE/DX = 0.0 ! ! R14 R(11,14) 1.5347 -DE/DX = 0.0 ! ! R15 R(14,15) 1.107 -DE/DX = 0.0 ! ! R16 R(14,16) 1.1047 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.9272 -DE/DX = 0.0 ! ! A2 A(2,1,6) 121.6612 -DE/DX = 0.0 ! ! A3 A(3,1,6) 123.4051 -DE/DX = 0.0 ! ! A4 A(1,3,4) 108.6024 -DE/DX = 0.0 ! ! A5 A(1,3,5) 110.0368 -DE/DX = 0.0 ! ! A6 A(1,3,14) 112.5188 -DE/DX = 0.0 ! ! A7 A(4,3,5) 105.9322 -DE/DX = 0.0 ! ! A8 A(4,3,14) 109.8288 -DE/DX = 0.0 ! ! A9 A(5,3,14) 109.7036 -DE/DX = 0.0 ! ! A10 A(1,6,7) 121.6602 -DE/DX = 0.0 ! ! A11 A(1,6,8) 123.4056 -DE/DX = 0.0 ! ! A12 A(7,6,8) 114.9276 -DE/DX = 0.0 ! ! A13 A(6,8,9) 108.6092 -DE/DX = 0.0 ! ! A14 A(6,8,10) 110.0461 -DE/DX = 0.0 ! ! A15 A(6,8,11) 112.5107 -DE/DX = 0.0 ! ! A16 A(9,8,10) 105.9382 -DE/DX = 0.0 ! ! A17 A(9,8,11) 109.8258 -DE/DX = 0.0 ! ! A18 A(10,8,11) 109.6936 -DE/DX = 0.0 ! ! A19 A(8,11,12) 109.5374 -DE/DX = 0.0 ! ! A20 A(8,11,13) 110.0849 -DE/DX = 0.0 ! ! A21 A(8,11,14) 110.8779 -DE/DX = 0.0 ! ! A22 A(12,11,13) 106.3535 -DE/DX = 0.0 ! ! A23 A(12,11,14) 109.6072 -DE/DX = 0.0 ! ! A24 A(13,11,14) 110.2742 -DE/DX = 0.0 ! ! A25 A(3,14,11) 110.8805 -DE/DX = 0.0 ! ! A26 A(3,14,15) 109.5441 -DE/DX = 0.0 ! ! A27 A(3,14,16) 110.093 -DE/DX = 0.0 ! ! A28 A(11,14,15) 109.6135 -DE/DX = 0.0 ! ! A29 A(11,14,16) 110.2712 -DE/DX = 0.0 ! ! A30 A(15,14,16) 106.332 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -73.2044 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 42.3295 -DE/DX = 0.0 ! ! D3 D(2,1,3,14) 164.9927 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) 105.88 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) -138.5862 -DE/DX = 0.0 ! ! D6 D(6,1,3,14) -15.9229 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) -0.4666 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -179.4865 -DE/DX = 0.0 ! ! D9 D(3,1,6,7) -179.491 -DE/DX = 0.0 ! ! D10 D(3,1,6,8) 1.489 -DE/DX = 0.0 ! ! D11 D(1,3,14,11) 44.2042 -DE/DX = 0.0 ! ! D12 D(1,3,14,15) -76.9037 -DE/DX = 0.0 ! ! D13 D(1,3,14,16) 166.5072 -DE/DX = 0.0 ! ! D14 D(4,3,14,11) -76.8999 -DE/DX = 0.0 ! ! D15 D(4,3,14,15) 161.9922 -DE/DX = 0.0 ! ! D16 D(4,3,14,16) 45.4031 -DE/DX = 0.0 ! ! D17 D(5,3,14,11) 167.0546 -DE/DX = 0.0 ! ! D18 D(5,3,14,15) 45.9468 -DE/DX = 0.0 ! ! D19 D(5,3,14,16) -70.6424 -DE/DX = 0.0 ! ! D20 D(1,6,8,9) 105.8499 -DE/DX = 0.0 ! ! D21 D(1,6,8,10) -138.6001 -DE/DX = 0.0 ! ! D22 D(1,6,8,11) -15.9486 -DE/DX = 0.0 ! ! D23 D(7,6,8,9) -73.2302 -DE/DX = 0.0 ! ! D24 D(7,6,8,10) 42.3198 -DE/DX = 0.0 ! ! D25 D(7,6,8,11) 164.9713 -DE/DX = 0.0 ! ! D26 D(6,8,11,12) -76.8663 -DE/DX = 0.0 ! ! D27 D(6,8,11,13) 166.5271 -DE/DX = 0.0 ! ! D28 D(6,8,11,14) 44.2276 -DE/DX = 0.0 ! ! D29 D(9,8,11,12) 162.0285 -DE/DX = 0.0 ! ! D30 D(9,8,11,13) 45.4219 -DE/DX = 0.0 ! ! D31 D(9,8,11,14) -76.8776 -DE/DX = 0.0 ! ! D32 D(10,8,11,12) 45.9833 -DE/DX = 0.0 ! ! D33 D(10,8,11,13) -70.6233 -DE/DX = 0.0 ! ! D34 D(10,8,11,14) 167.0772 -DE/DX = 0.0 ! ! D35 D(8,11,14,3) -59.3139 -DE/DX = 0.0 ! ! D36 D(8,11,14,15) 61.753 -DE/DX = 0.0 ! ! D37 D(8,11,14,16) 178.4869 -DE/DX = 0.0 ! ! D38 D(12,11,14,3) 61.7388 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) -177.1943 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) -60.4604 -DE/DX = 0.0 ! ! D41 D(13,11,14,3) 178.4969 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) -60.4362 -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 Tue Nov 28 14:18:11 2017.