Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7096. 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 06-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas3.cc.ic.ac.uk\xlt15\Desktop\ts.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.88584 -0.18413 -0.50279 C -0.88582 -0.18415 0.50278 C -0.60243 1.26908 0.29707 C 0.60247 1.26909 -0.29706 H 0.64058 -0.59716 -1.47467 H -0.64069 -0.59712 1.47471 H -1.26206 2.0668 0.57146 H 1.26212 2.06681 -0.57142 C -2.00027 -0.82839 -0.24352 H -1.86989 -1.9169 -0.30199 H -2.9678 -0.63844 0.24336 H -2.07955 -0.45344 -1.2729 C 2.00024 -0.82843 0.24351 H 1.8698 -1.91693 0.302 H 2.96778 -0.63854 -0.24336 H 2.07954 -0.45348 1.27289 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.4948 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.0841 calculate D2E/DX2 analytically ! ! R3 R(1,13) 1.4879 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4948 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.0841 calculate D2E/DX2 analytically ! ! R6 R(2,9) 1.4879 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3434 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.0709 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0709 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0978 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.0997 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.0984 calculate D2E/DX2 analytically ! ! R13 R(13,14) 1.0978 calculate D2E/DX2 analytically ! ! R14 R(13,15) 1.0997 calculate D2E/DX2 analytically ! ! R15 R(13,16) 1.0984 calculate D2E/DX2 analytically ! ! A1 A(4,1,5) 116.8003 calculate D2E/DX2 analytically ! ! A2 A(4,1,13) 119.5981 calculate D2E/DX2 analytically ! ! A3 A(5,1,13) 117.0071 calculate D2E/DX2 analytically ! ! A4 A(3,2,6) 116.798 calculate D2E/DX2 analytically ! ! A5 A(3,2,9) 119.5972 calculate D2E/DX2 analytically ! ! A6 A(6,2,9) 117.0055 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 103.3504 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 124.901 calculate D2E/DX2 analytically ! ! A9 A(4,3,7) 131.7418 calculate D2E/DX2 analytically ! ! A10 A(1,4,3) 103.3488 calculate D2E/DX2 analytically ! ! A11 A(1,4,8) 124.9017 calculate D2E/DX2 analytically ! ! A12 A(3,4,8) 131.7426 calculate D2E/DX2 analytically ! ! A13 A(2,9,10) 111.5345 calculate D2E/DX2 analytically ! ! A14 A(2,9,11) 111.2315 calculate D2E/DX2 analytically ! ! A15 A(2,9,12) 112.1048 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 107.4178 calculate D2E/DX2 analytically ! ! A17 A(10,9,12) 107.2839 calculate D2E/DX2 analytically ! ! A18 A(11,9,12) 107.0049 calculate D2E/DX2 analytically ! ! A19 A(1,13,14) 111.5345 calculate D2E/DX2 analytically ! ! A20 A(1,13,15) 111.2309 calculate D2E/DX2 analytically ! ! A21 A(1,13,16) 112.1049 calculate D2E/DX2 analytically ! ! A22 A(14,13,15) 107.4179 calculate D2E/DX2 analytically ! ! A23 A(14,13,16) 107.2842 calculate D2E/DX2 analytically ! ! A24 A(15,13,16) 107.0051 calculate D2E/DX2 analytically ! ! D1 D(5,1,4,3) 95.9128 calculate D2E/DX2 analytically ! ! D2 D(5,1,4,8) -84.9457 calculate D2E/DX2 analytically ! ! D3 D(13,1,4,3) -113.3909 calculate D2E/DX2 analytically ! ! D4 D(13,1,4,8) 65.7507 calculate D2E/DX2 analytically ! ! D5 D(4,1,13,14) 158.5405 calculate D2E/DX2 analytically ! ! D6 D(4,1,13,15) -81.5564 calculate D2E/DX2 analytically ! ! D7 D(4,1,13,16) 38.2079 calculate D2E/DX2 analytically ! ! D8 D(5,1,13,14) -50.8221 calculate D2E/DX2 analytically ! ! D9 D(5,1,13,15) 69.081 calculate D2E/DX2 analytically ! ! D10 D(5,1,13,16) -171.1547 calculate D2E/DX2 analytically ! ! D11 D(6,2,3,4) 95.9213 calculate D2E/DX2 analytically ! ! D12 D(6,2,3,7) -84.9356 calculate D2E/DX2 analytically ! ! D13 D(9,2,3,4) -113.393 calculate D2E/DX2 analytically ! ! D14 D(9,2,3,7) 65.7501 calculate D2E/DX2 analytically ! ! D15 D(3,2,9,10) 158.5434 calculate D2E/DX2 analytically ! ! D16 D(3,2,9,11) -81.5532 calculate D2E/DX2 analytically ! ! D17 D(3,2,9,12) 38.2112 calculate D2E/DX2 analytically ! ! D18 D(6,2,9,10) -50.8301 calculate D2E/DX2 analytically ! ! D19 D(6,2,9,11) 69.0734 calculate D2E/DX2 analytically ! ! D20 D(6,2,9,12) -171.1622 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,1) 4.6641 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,8) -174.3923 calculate D2E/DX2 analytically ! ! D23 D(7,3,4,1) -174.394 calculate D2E/DX2 analytically ! ! D24 D(7,3,4,8) 6.5496 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 73 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.885838 -0.184130 -0.502790 2 6 0 -0.885821 -0.184146 0.502776 3 6 0 -0.602426 1.269078 0.297067 4 6 0 0.602472 1.269089 -0.297062 5 1 0 0.640583 -0.597163 -1.474666 6 1 0 -0.640693 -0.597124 1.474705 7 1 0 -1.262055 2.066802 0.571457 8 1 0 1.262119 2.066814 -0.571417 9 6 0 -2.000268 -0.828389 -0.243515 10 1 0 -1.869894 -1.916897 -0.301992 11 1 0 -2.967803 -0.638437 0.243358 12 1 0 -2.079551 -0.453440 -1.272900 13 6 0 2.000236 -0.828434 0.243513 14 1 0 1.869795 -1.916934 0.301996 15 1 0 2.967780 -0.638543 -0.243363 16 1 0 2.079539 -0.453479 1.272893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.037140 0.000000 3 C 2.228568 1.494821 0.000000 4 C 1.494813 2.228598 1.343417 0.000000 5 H 1.084108 2.531950 2.857790 2.207057 0.000000 6 H 2.532064 1.084105 2.207035 2.857861 3.215658 7 H 3.291526 2.283207 1.070871 2.206158 3.860487 8 H 2.283210 3.291559 2.206168 1.070873 2.880788 9 C 2.968485 1.487949 2.577898 3.343133 2.922891 10 H 3.261420 2.149064 3.480773 4.032756 3.069097 11 H 3.951415 2.146701 3.039162 4.083818 3.996719 12 H 3.075570 2.156510 2.759305 3.333559 2.731391 13 C 1.487944 2.968442 3.343093 2.577900 2.203243 14 H 2.149061 3.261332 4.032688 3.480764 2.531657 15 H 2.146690 3.951385 4.083804 3.039182 2.633185 16 H 2.156507 3.075546 3.333523 2.759298 3.104886 6 7 8 9 10 6 H 0.000000 7 H 2.880703 0.000000 8 H 3.860554 2.770851 0.000000 9 C 2.203227 3.096977 4.374116 0.000000 10 H 2.531677 4.123377 5.074648 1.097846 0.000000 11 H 2.633128 3.214894 5.086697 1.099660 1.771234 12 H 3.104882 3.228246 4.243880 1.098411 1.768707 13 C 2.922985 4.374069 3.096997 4.030041 4.057121 14 H 3.069152 5.074569 4.123393 4.057080 3.788149 15 H 3.996818 5.086681 3.214943 4.971674 5.004070 16 H 2.731488 4.243828 3.228240 4.368624 4.496652 11 12 13 14 15 11 H 0.000000 12 H 1.766990 0.000000 13 C 4.971671 4.368614 0.000000 14 H 5.004033 4.496604 1.097847 0.000000 15 H 5.955505 5.154586 1.099658 1.771234 0.000000 16 H 5.154591 4.876381 1.098409 1.768710 1.766990 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 0.885838 -0.184130 -0.502790 2 6 0 -0.885821 -0.184146 0.502776 3 6 0 -0.602426 1.269078 0.297067 4 6 0 0.602472 1.269089 -0.297062 5 1 0 0.640583 -0.597163 -1.474666 6 1 0 -0.640693 -0.597124 1.474705 7 1 0 -1.262055 2.066802 0.571457 8 1 0 1.262119 2.066814 -0.571417 9 6 0 -2.000268 -0.828389 -0.243515 10 1 0 -1.869894 -1.916897 -0.301992 11 1 0 -2.967803 -0.638437 0.243358 12 1 0 -2.079551 -0.453440 -1.272900 13 6 0 2.000236 -0.828434 0.243513 14 1 0 1.869795 -1.916934 0.301996 15 1 0 2.967780 -0.638544 -0.243363 16 1 0 2.079539 -0.453479 1.272893 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4934796 2.8179670 2.1511199 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.673990916569 -0.347955825250 -0.950135607759 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -1.673959394298 -0.347985531203 0.950108740783 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -1.138420022405 2.398209753808 0.561375067713 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 1.138507215660 2.398230180572 -0.561366029892 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 1.210526010365 -1.128475005772 -2.786715082883 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 H6 Shell 6 S 6 bf 18 - 18 -1.210734730263 -1.128400923395 2.786788371392 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 H7 Shell 7 S 6 bf 19 - 19 -2.384937943222 3.905689840644 1.079897021315 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 20 - 20 2.385059628532 3.905711762717 -1.079821843080 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C9 Shell 9 SP 6 bf 21 - 24 -3.779959206521 -1.565428031050 -0.460176864655 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H10 Shell 10 S 6 bf 25 - 25 -3.533588377099 -3.622410083483 -0.570682379727 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 26 - 26 -5.608335323713 -1.206470483397 0.459879766842 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 27 - 27 -3.929782251417 -0.856877083548 -2.405432599955 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 C13 Shell 13 SP 6 bf 28 - 31 3.779897746979 -1.565514264740 0.460172674392 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 H14 Shell 14 S 6 bf 32 - 32 3.533399655055 -3.622481121389 0.570689527822 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 33 - 33 5.608290985267 -1.206672568903 -0.459889626282 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 3.929758810594 -0.856952026293 2.405418961062 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 141.7839880167 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.740873781457E-01 A.U. after 14 cycles NFock= 13 Conv=0.45D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.44D-02 Max=1.12D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.58D-03 Max=1.20D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.88D-04 Max=3.10D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=7.66D-05 Max=8.43D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.70D-05 Max=1.45D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.45D-06 Max=1.45D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=4.13D-07 Max=3.45D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 38 RMS=6.40D-08 Max=3.85D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 4 RMS=1.05D-08 Max=4.84D-08 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.43D-09 Max=7.79D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.06633 -0.96071 -0.93012 -0.78667 -0.74956 Alpha occ. eigenvalues -- -0.66011 -0.58648 -0.54894 -0.54688 -0.51076 Alpha occ. eigenvalues -- -0.50625 -0.48409 -0.47607 -0.44971 -0.41781 Alpha occ. eigenvalues -- -0.35740 -0.31690 Alpha virt. eigenvalues -- 0.04658 0.04751 0.16117 0.16956 0.17950 Alpha virt. eigenvalues -- 0.18154 0.21316 0.21319 0.21563 0.21566 Alpha virt. eigenvalues -- 0.22315 0.23342 0.23920 0.24010 0.24042 Alpha virt. eigenvalues -- 0.25236 0.25274 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.06633 -0.96071 -0.93012 -0.78667 -0.74956 1 1 C 1S 0.38193 0.30565 0.12081 -0.30268 0.34047 2 1PX -0.04896 0.14943 0.12784 0.02016 -0.11880 3 1PY 0.09087 -0.03256 -0.17506 -0.15142 -0.03998 4 1PZ 0.05745 0.04188 0.03036 0.13433 -0.07034 5 2 C 1S 0.38191 -0.30565 0.12083 0.30268 0.34047 6 1PX 0.04896 0.14943 -0.12785 0.02016 0.11879 7 1PY 0.09087 0.03254 -0.17505 0.15142 -0.03997 8 1PZ -0.05745 0.04188 -0.03036 0.13433 0.07033 9 3 C 1S 0.44315 -0.11208 -0.32964 0.32425 -0.21228 10 1PX 0.11411 0.08474 -0.13108 -0.18374 -0.06616 11 1PY -0.11934 0.05858 -0.05268 -0.05691 -0.28206 12 1PZ -0.05684 -0.01838 0.05324 0.13969 0.05780 13 4 C 1S 0.44316 0.11205 -0.32965 -0.32424 -0.21229 14 1PX -0.11411 0.08475 0.13107 -0.18374 0.06615 15 1PY -0.11934 -0.05858 -0.05267 0.05692 -0.28206 16 1PZ 0.05684 -0.01838 -0.05324 0.13968 -0.05780 17 5 H 1S 0.14623 0.11058 0.06870 -0.18571 0.22089 18 6 H 1S 0.14622 -0.11059 0.06871 0.18572 0.22087 19 7 H 1S 0.13006 -0.05940 -0.12547 0.21302 -0.18975 20 8 H 1S 0.13005 0.05938 -0.12547 -0.21301 -0.18976 21 9 C 1S 0.21313 -0.46570 0.42009 -0.21541 -0.21079 22 1PX 0.06491 -0.03127 0.00477 0.08973 0.17130 23 1PY 0.04700 -0.03019 -0.01908 0.09381 0.06042 24 1PZ 0.02561 -0.03613 0.01642 0.10035 0.10055 25 10 H 1S 0.08088 -0.19776 0.20141 -0.14680 -0.12212 26 11 H 1S 0.08138 -0.20907 0.19067 -0.10791 -0.15209 27 12 H 1S 0.09661 -0.19816 0.17756 -0.13776 -0.14388 28 13 C 1S 0.21314 0.46571 0.42008 0.21541 -0.21079 29 1PX -0.06492 -0.03126 -0.00476 0.08973 -0.17130 30 1PY 0.04700 0.03019 -0.01908 -0.09381 0.06043 31 1PZ -0.02561 -0.03613 -0.01642 0.10035 -0.10056 32 14 H 1S 0.08089 0.19777 0.20140 0.14680 -0.12212 33 15 H 1S 0.08138 0.20907 0.19067 0.10791 -0.15210 34 16 H 1S 0.09662 0.19817 0.17756 0.13776 -0.14389 6 7 8 9 10 O O O O O Eigenvalues -- -0.66011 -0.58648 -0.54894 -0.54688 -0.51076 1 1 C 1S -0.24693 0.08831 0.12788 0.02872 -0.04251 2 1PX 0.00985 0.14619 0.17051 0.17284 -0.01555 3 1PY 0.19895 -0.17258 0.02813 0.24988 0.07502 4 1PZ 0.19838 -0.20019 0.29102 0.05805 -0.20812 5 2 C 1S 0.24695 0.08829 -0.12782 0.02895 -0.04252 6 1PX 0.00983 -0.14619 0.17016 -0.17315 0.01555 7 1PY -0.19894 -0.17256 -0.02765 0.24994 0.07499 8 1PZ 0.19839 0.20019 0.29091 -0.05862 0.20811 9 3 C 1S -0.27135 0.04449 0.06538 -0.00759 0.01386 10 1PX 0.21226 -0.24337 0.03055 -0.29547 0.18089 11 1PY -0.12976 0.32169 0.14219 -0.13432 -0.11185 12 1PZ -0.01084 0.13395 0.19191 0.12014 -0.04115 13 4 C 1S 0.27135 0.04449 -0.06540 -0.00748 0.01386 14 1PX 0.21229 0.24337 0.03111 0.29540 -0.18090 15 1PY 0.12974 0.32169 -0.14245 -0.13406 -0.11187 16 1PZ -0.01085 -0.13394 0.19168 -0.12051 0.04114 17 5 H 1S -0.28395 0.18951 -0.15071 -0.11723 0.08136 18 6 H 1S 0.28396 0.18950 0.15048 -0.11751 0.08137 19 7 H 1S -0.27951 0.30788 0.13351 0.07784 -0.14379 20 8 H 1S 0.27952 0.30788 -0.13337 0.07807 -0.14381 21 9 C 1S -0.04327 -0.03315 0.02143 0.00167 -0.00829 22 1PX 0.10695 0.05201 -0.30031 -0.14660 -0.37811 23 1PY -0.03126 -0.02076 -0.30918 0.37723 -0.07384 24 1PZ 0.17654 0.23604 0.05886 0.02081 0.29366 25 10 H 1S -0.00034 -0.00466 0.19498 -0.27125 0.00469 26 11 H 1S -0.03484 0.02256 0.17568 0.14042 0.31782 27 12 H 1S -0.13756 -0.16477 -0.08755 0.07986 -0.19696 28 13 C 1S 0.04326 -0.03315 -0.02143 0.00171 -0.00829 29 1PX 0.10694 -0.05202 -0.30002 0.14722 0.37817 30 1PY 0.03126 -0.02076 0.30992 0.37663 -0.07382 31 1PZ 0.17652 -0.23606 0.05880 -0.02095 -0.29368 32 14 H 1S 0.00032 -0.00465 -0.19550 -0.27089 0.00465 33 15 H 1S 0.03484 0.02257 -0.17541 0.14078 0.31787 34 16 H 1S 0.13755 -0.16478 0.08769 0.07968 -0.19696 11 12 13 14 15 O O O O O Eigenvalues -- -0.50625 -0.48409 -0.47607 -0.44971 -0.41781 1 1 C 1S -0.00992 0.05290 0.01254 0.01039 0.05056 2 1PX 0.00227 -0.18905 0.24599 -0.05887 -0.03582 3 1PY 0.13253 0.13313 -0.16125 -0.23174 0.36337 4 1PZ -0.06926 -0.15565 0.26522 -0.18016 0.12313 5 2 C 1S 0.00993 -0.05291 0.01253 0.01040 -0.05056 6 1PX 0.00225 -0.18898 -0.24606 0.05886 -0.03586 7 1PY -0.13256 -0.13308 -0.16128 -0.23170 -0.36339 8 1PZ -0.06930 -0.15555 -0.26528 0.18017 0.12317 9 3 C 1S 0.04354 0.00034 0.00433 -0.03988 -0.06524 10 1PX -0.04917 -0.09391 0.22077 0.24197 -0.01035 11 1PY 0.10948 0.15181 0.07254 0.20060 0.38421 12 1PZ -0.01459 -0.14046 -0.17610 -0.09553 -0.01917 13 4 C 1S -0.04354 -0.00035 0.00433 -0.03988 0.06524 14 1PX -0.04917 -0.09383 -0.22081 -0.24196 -0.01038 15 1PY -0.10945 -0.15181 0.07250 0.20064 -0.38419 16 1PZ -0.01459 -0.14053 0.17605 0.09555 -0.01918 17 5 H 1S 0.00761 0.12732 -0.17686 0.22374 -0.17182 18 6 H 1S -0.00762 -0.12725 -0.17690 0.22373 0.17185 19 7 H 1S 0.10449 0.10425 -0.09976 -0.04755 0.21001 20 8 H 1S -0.10448 -0.10420 -0.09978 -0.04752 -0.21003 21 9 C 1S 0.00347 0.00951 0.04742 -0.00893 0.01614 22 1PX 0.38217 0.01567 0.21012 -0.09513 0.05088 23 1PY -0.34300 -0.01473 0.18744 0.31214 0.23687 24 1PZ -0.08733 0.46708 0.31170 -0.17892 -0.10074 25 10 H 1S 0.28228 -0.00254 -0.11036 -0.24603 -0.17574 26 11 H 1S -0.31194 0.14594 0.01155 0.04190 -0.02921 27 12 H 1S -0.04192 -0.31749 -0.16047 0.21810 0.14881 28 13 C 1S -0.00347 -0.00952 0.04741 -0.00893 -0.01614 29 1PX 0.38211 0.01575 -0.21012 0.09513 0.05085 30 1PY 0.34298 0.01470 0.18742 0.31216 -0.23685 31 1PZ -0.08730 0.46717 -0.31154 0.17892 -0.10071 32 14 H 1S -0.28228 0.00256 -0.11034 -0.24605 0.17573 33 15 H 1S 0.31189 -0.14593 0.01148 0.04190 0.02919 34 16 H 1S 0.04194 0.31755 -0.16037 0.21811 -0.14878 16 17 18 19 20 O O V V V Eigenvalues -- -0.35740 -0.31690 0.04658 0.04751 0.16117 1 1 C 1S 0.03107 0.08188 -0.00608 -0.14514 0.20961 2 1PX -0.10188 -0.47950 -0.05862 0.52445 -0.06616 3 1PY 0.01128 -0.18461 0.00593 0.22000 0.44697 4 1PZ -0.10845 0.34727 0.01461 -0.35735 0.02501 5 2 C 1S -0.03107 0.08191 -0.00572 0.14519 0.20958 6 1PX -0.10184 0.47952 0.05990 0.52429 0.06617 7 1PY -0.01129 -0.18466 0.00539 -0.22004 0.44696 8 1PZ -0.10848 -0.34723 -0.01549 -0.35727 -0.02501 9 3 C 1S -0.00015 -0.06273 -0.00085 0.06511 -0.20496 10 1PX 0.28074 -0.11586 0.29229 0.04670 0.08109 11 1PY 0.04742 0.09896 0.02948 -0.03731 0.40543 12 1PZ 0.58553 -0.00403 0.62486 0.01067 -0.06969 13 4 C 1S 0.00014 -0.06272 -0.00101 -0.06511 -0.20495 14 1PX 0.28075 0.11584 -0.29216 0.04741 -0.08111 15 1PY -0.04743 0.09893 0.02959 0.03724 0.40545 16 1PZ 0.58554 0.00398 -0.62482 0.01221 0.06972 17 5 H 1S 0.14356 -0.07715 -0.09270 -0.00454 0.01282 18 6 H 1S -0.14356 -0.07714 -0.09269 0.00474 0.01283 19 7 H 1S 0.01268 0.11785 -0.00404 0.04318 -0.09350 20 8 H 1S -0.01267 0.11783 -0.00415 -0.04317 -0.09350 21 9 C 1S 0.05407 -0.02158 0.05075 -0.00574 0.00139 22 1PX 0.11876 -0.15189 0.06810 -0.01808 0.02301 23 1PY 0.08421 0.02456 0.04274 0.00204 0.07476 24 1PZ 0.07867 0.06792 0.03898 0.00196 0.00314 25 10 H 1S -0.03279 -0.06163 -0.01485 -0.05314 0.12734 26 11 H 1S -0.01540 0.15970 0.01025 0.11570 -0.00254 27 12 H 1S -0.02151 -0.06028 0.00302 -0.03800 -0.04695 28 13 C 1S -0.05407 -0.02157 0.05076 0.00561 0.00138 29 1PX 0.11877 0.15188 -0.06814 -0.01790 -0.02300 30 1PY -0.08421 0.02455 0.04274 -0.00215 0.07476 31 1PZ 0.07865 -0.06794 -0.03897 0.00207 -0.00313 32 14 H 1S 0.03278 -0.06163 -0.01472 0.05318 0.12735 33 15 H 1S 0.01542 0.15970 0.00996 -0.11573 -0.00254 34 16 H 1S 0.02150 -0.06029 0.00311 0.03800 -0.04696 21 22 23 24 25 V V V V V Eigenvalues -- 0.16956 0.17950 0.18154 0.21316 0.21319 1 1 C 1S -0.03204 0.31749 -0.29093 0.14217 -0.07970 2 1PX -0.25101 0.18124 -0.31182 -0.02688 0.04530 3 1PY 0.36922 0.15292 0.11383 -0.01382 0.01358 4 1PZ -0.11748 0.22658 -0.21741 -0.06530 0.06337 5 2 C 1S 0.03201 -0.31725 -0.29117 -0.13948 -0.08424 6 1PX -0.25099 0.18099 0.31202 -0.02539 -0.04612 7 1PY -0.36921 -0.15305 0.11372 0.01340 0.01401 8 1PZ -0.11746 0.22642 0.21761 -0.06318 -0.06544 9 3 C 1S 0.02468 0.12151 0.01518 -0.03395 0.02877 10 1PX -0.24955 -0.23925 -0.06771 -0.14149 -0.01664 11 1PY -0.23142 -0.23801 -0.06037 -0.01901 -0.00995 12 1PZ 0.16260 0.08081 -0.06742 0.07511 0.02239 13 4 C 1S -0.02467 -0.12151 0.01508 0.03299 0.02985 14 1PX -0.24954 -0.23930 0.06754 -0.14195 0.01207 15 1PY 0.23141 0.23804 -0.06021 0.01934 -0.00932 16 1PZ 0.16261 0.08075 0.06746 0.07581 -0.01995 17 5 H 1S 0.00889 0.05202 0.01621 -0.18680 0.13934 18 6 H 1S -0.00889 -0.05206 0.01615 0.18213 0.14528 19 7 H 1S -0.06060 -0.11970 0.01057 -0.06664 -0.03232 20 8 H 1S 0.06061 0.11970 0.01066 0.06765 -0.03016 21 9 C 1S -0.10066 0.11293 0.12928 0.01356 -0.01114 22 1PX -0.23979 0.24856 0.34991 0.11326 0.23658 23 1PY -0.18276 0.08230 0.18022 0.24576 0.03251 24 1PZ -0.14837 0.19916 0.23488 -0.29858 -0.36763 25 10 H 1S -0.11918 -0.04765 0.04791 0.21557 -0.01162 26 11 H 1S -0.04257 0.03445 0.08499 0.18452 0.38869 27 12 H 1S -0.01201 0.12231 0.09069 -0.39327 -0.36331 28 13 C 1S 0.10067 -0.11304 0.12918 -0.01319 -0.01157 29 1PX -0.23982 0.24884 -0.34967 0.12071 -0.23281 30 1PY 0.18279 -0.08247 0.18016 -0.24687 0.02456 31 1PZ -0.14839 0.19935 -0.23470 -0.31029 0.35782 32 14 H 1S 0.11918 0.04760 0.04794 -0.21528 -0.01859 33 15 H 1S 0.04258 -0.03452 0.08496 -0.19684 0.38256 34 16 H 1S 0.01201 -0.12237 0.09058 0.40488 -0.35044 26 27 28 29 30 V V V V V Eigenvalues -- 0.21563 0.21566 0.22315 0.23342 0.23920 1 1 C 1S 0.02977 -0.09796 -0.16096 0.14931 -0.21528 2 1PX 0.06118 -0.00547 0.09467 -0.00293 0.01128 3 1PY 0.06153 -0.06588 -0.03613 -0.01084 0.19323 4 1PZ -0.05515 0.04994 0.12606 -0.19225 0.25517 5 2 C 1S -0.02412 -0.09954 0.16092 0.14929 0.21495 6 1PX 0.06077 0.00894 0.09465 0.00292 0.01112 7 1PY -0.05771 -0.06928 0.03614 -0.01072 -0.19285 8 1PZ -0.05219 -0.05301 0.12602 0.19218 0.25468 9 3 C 1S -0.00912 0.01379 -0.46493 -0.25918 0.22848 10 1PX -0.04979 0.00803 -0.21705 0.21167 0.08470 11 1PY -0.03610 -0.08459 -0.10900 -0.16418 0.09084 12 1PZ 0.03144 0.02232 0.09672 -0.12066 -0.06780 13 4 C 1S 0.00831 0.01432 0.46499 -0.25897 -0.22897 14 1PX -0.04925 -0.01093 -0.21700 -0.21177 0.08428 15 1PY 0.04084 -0.08239 0.10903 -0.16416 -0.09111 16 1PZ 0.03267 -0.02046 0.09670 0.12071 -0.06772 17 5 H 1S -0.03244 0.09968 0.23841 -0.26484 0.41566 18 6 H 1S 0.02667 0.10141 -0.23834 -0.26473 -0.41491 19 7 H 1S -0.00361 0.04979 0.29791 0.44191 -0.16292 20 8 H 1S 0.00079 0.04994 -0.29802 0.44181 0.16368 21 9 C 1S 0.01627 0.00551 -0.06139 -0.03813 -0.11391 22 1PX -0.28190 -0.18492 0.04253 0.04318 -0.00922 23 1PY 0.29386 0.40949 0.03787 0.02769 0.11186 24 1PZ 0.17062 -0.04283 -0.01270 -0.08001 -0.11997 25 10 H 1S 0.33353 0.43085 0.07266 0.04773 0.16170 26 11 H 1S -0.39200 -0.22322 0.07177 0.08398 0.09497 27 12 H 1S 0.03053 -0.21383 0.01426 -0.04463 -0.06815 28 13 C 1S -0.01656 0.00457 0.06140 -0.03815 0.11405 29 1PX -0.29196 0.16869 0.04253 -0.04315 -0.00920 30 1PY -0.31662 0.39200 -0.03791 0.02778 -0.11207 31 1PZ 0.16791 0.05230 -0.01273 0.08007 -0.12012 32 14 H 1S -0.35746 0.41110 -0.07270 0.04782 -0.16197 33 15 H 1S 0.40404 -0.20069 -0.07179 0.08398 -0.09511 34 16 H 1S -0.01833 -0.21503 -0.01423 -0.04469 0.06822 31 32 33 34 V V V V Eigenvalues -- 0.24010 0.24042 0.25236 0.25274 1 1 C 1S -0.19653 -0.11288 0.00507 -0.05421 2 1PX 0.05752 0.06879 -0.10519 0.10838 3 1PY 0.17152 -0.12762 0.02758 -0.03790 4 1PZ 0.26991 -0.07747 -0.12565 0.11629 5 2 C 1S -0.19712 0.11263 0.00493 0.05422 6 1PX -0.05758 0.06874 0.10488 0.10866 7 1PY 0.17176 0.12781 0.02746 0.03798 8 1PZ -0.27039 -0.07780 0.12533 0.11662 9 3 C 1S -0.17816 -0.08944 0.00484 -0.03082 10 1PX 0.15253 -0.34678 -0.02388 -0.06375 11 1PY -0.10510 0.36533 0.01512 0.06516 12 1PZ -0.01404 0.16216 -0.02891 0.00414 13 4 C 1S -0.17779 0.08926 0.00475 0.03083 14 1PX -0.15232 -0.34693 0.02406 -0.06369 15 1PY -0.10448 -0.36543 0.01530 -0.06512 16 1PZ 0.01400 0.16215 0.02890 0.00422 17 5 H 1S 0.40607 -0.01059 -0.08234 0.12817 18 6 H 1S 0.40695 0.01108 -0.08200 -0.12838 19 7 H 1S 0.27590 -0.38359 -0.01418 -0.04518 20 8 H 1S 0.27513 0.38385 -0.01431 0.04516 21 9 C 1S 0.08124 -0.06676 0.44911 0.43247 22 1PX -0.01926 -0.00013 -0.08194 -0.09397 23 1PY -0.09661 -0.04747 -0.03360 -0.04567 24 1PZ 0.08487 0.07015 -0.09321 -0.09630 25 10 H 1S -0.12980 0.00344 -0.26895 -0.27038 26 11 H 1S -0.08271 0.02071 -0.26475 -0.25924 27 12 H 1S 0.03433 0.11272 -0.31922 -0.31023 28 13 C 1S 0.08094 0.06686 0.45031 -0.43122 29 1PX 0.01926 -0.00010 0.08220 -0.09374 30 1PY -0.09646 0.04736 -0.03373 0.04557 31 1PZ -0.08468 0.07005 0.09347 -0.09604 32 14 H 1S -0.12949 -0.00359 -0.26970 0.26963 33 15 H 1S -0.08248 -0.02081 -0.26547 0.25850 34 16 H 1S 0.03430 -0.11269 -0.32008 0.30935 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12514 2 1PX -0.03603 0.95511 3 1PY -0.03211 0.03403 0.96790 4 1PZ -0.03987 -0.00158 0.02120 1.03823 5 2 C 1S 0.05002 -0.21174 -0.09120 0.13750 1.12514 6 1PX 0.21171 -0.55817 -0.19500 0.38707 0.03605 7 1PY -0.09120 0.19502 0.04070 -0.13686 -0.03212 8 1PZ -0.13747 0.38704 0.13683 -0.23921 0.03986 9 3 C 1S -0.01195 0.00099 0.00513 -0.00466 0.23103 10 1PX 0.00015 -0.00530 -0.00809 -0.01590 -0.14690 11 1PY 0.01125 0.00056 -0.00902 0.00266 -0.44159 12 1PZ 0.01431 0.01637 -0.00002 -0.03836 0.05736 13 4 C 1S 0.23104 -0.00158 0.46711 0.02347 -0.01195 14 1PX 0.14689 0.02813 0.20227 0.08084 -0.00015 15 1PY -0.44160 0.06646 -0.64793 -0.08311 0.01126 16 1PZ -0.05738 -0.01557 -0.15341 0.15296 -0.01431 17 5 H 1S 0.57268 -0.17273 -0.30325 -0.71661 -0.00055 18 6 H 1S -0.00056 0.01999 0.01293 -0.00651 0.57268 19 7 H 1S 0.06462 -0.06055 0.04851 0.04680 -0.01116 20 8 H 1S -0.01117 -0.00901 -0.03939 0.00467 0.06462 21 9 C 1S -0.00832 0.01568 0.01230 -0.00282 0.23470 22 1PX -0.01773 0.05263 0.02654 -0.03849 0.37507 23 1PY 0.00748 -0.00670 0.00375 0.00508 0.21651 24 1PZ 0.01602 -0.01487 -0.00351 0.00551 0.23425 25 10 H 1S -0.01516 0.03407 0.00693 -0.02270 0.00009 26 11 H 1S 0.03438 -0.08921 -0.03492 0.05510 -0.00028 27 12 H 1S -0.00965 0.02510 0.01402 -0.01941 0.01288 28 13 C 1S 0.23470 0.33001 -0.17958 0.22273 -0.00832 29 1PX -0.37506 -0.32846 0.26508 -0.32516 0.01774 30 1PY 0.21653 0.27618 -0.04237 0.16046 0.00748 31 1PZ -0.23426 -0.32318 0.15405 -0.09938 -0.01602 32 14 H 1S 0.00009 -0.01194 -0.02064 0.01133 -0.01516 33 15 H 1S -0.00028 0.02893 0.01144 -0.01647 0.03439 34 16 H 1S 0.01288 -0.00735 0.00000 0.00706 -0.00965 6 7 8 9 10 6 1PX 0.95513 7 1PY -0.03404 0.96791 8 1PZ -0.00160 -0.02119 1.03824 9 3 C 1S 0.00159 0.46712 -0.02347 1.11928 10 1PX 0.02812 -0.20227 0.08085 -0.05180 1.02327 11 1PY -0.06647 -0.64794 0.08311 0.04695 -0.02375 12 1PZ -0.01557 0.15339 0.15296 0.03217 0.00095 13 4 C 1S -0.00100 0.00512 0.00466 0.31228 0.45300 14 1PX -0.00529 0.00809 -0.01591 -0.45300 -0.31483 15 1PY -0.00056 -0.00902 -0.00265 0.04999 0.04838 16 1PZ 0.01637 0.00002 -0.03836 0.22109 0.61857 17 5 H 1S -0.01997 0.01292 0.00649 0.01403 0.05739 18 6 H 1S 0.17266 -0.30323 0.71664 -0.01060 0.02405 19 7 H 1S 0.00902 -0.03940 -0.00467 0.59128 -0.48049 20 8 H 1S 0.06055 0.04851 -0.04680 -0.01343 -0.02876 21 9 C 1S -0.33002 -0.17956 -0.22273 -0.00878 0.01123 22 1PX -0.32850 -0.26507 -0.32517 0.00101 0.01124 23 1PY -0.27616 -0.04234 -0.16044 -0.02407 0.00346 24 1PZ -0.32318 -0.15404 -0.09938 -0.00264 0.00524 25 10 H 1S 0.01193 -0.02064 -0.01132 0.04332 -0.01730 26 11 H 1S -0.02892 0.01144 0.01647 -0.00808 -0.00651 27 12 H 1S 0.00735 0.00000 -0.00706 -0.00789 0.00685 28 13 C 1S -0.01567 0.01230 0.00282 0.01290 -0.01092 29 1PX 0.05262 -0.02654 -0.03848 -0.01197 0.01620 30 1PY 0.00670 0.00375 -0.00508 0.00938 -0.01036 31 1PZ -0.01487 0.00352 0.00552 -0.01556 0.00019 32 14 H 1S -0.03407 0.00693 0.02270 -0.00141 0.00215 33 15 H 1S 0.08921 -0.03493 -0.05510 0.00092 0.00253 34 16 H 1S -0.02510 0.01403 0.01941 0.00212 0.00322 11 12 13 14 15 11 1PY 1.02906 12 1PZ 0.00808 1.00716 13 4 C 1S 0.05000 -0.22109 1.11928 14 1PX -0.04839 0.61856 0.05180 1.02327 15 1PY 0.11447 -0.06054 0.04696 0.02375 1.02905 16 1PZ 0.06051 0.67252 -0.03217 0.00095 -0.00808 17 5 H 1S 0.00414 0.08337 -0.01061 -0.02404 0.03052 18 6 H 1S 0.03052 0.02105 0.01403 -0.05739 0.00414 19 7 H 1S 0.58475 0.19967 -0.01343 0.02876 -0.00808 20 8 H 1S -0.00808 0.01287 0.59129 0.48049 0.58474 21 9 C 1S 0.01134 -0.00045 0.01290 0.01092 -0.00558 22 1PX 0.01883 -0.00165 0.01197 0.01620 -0.00461 23 1PY 0.03221 -0.02209 0.00938 0.01036 -0.00022 24 1PZ 0.01091 -0.00616 0.01556 0.00019 -0.00521 25 10 H 1S -0.05777 0.01961 -0.00141 -0.00215 -0.00193 26 11 H 1S 0.00097 -0.00934 0.00092 -0.00253 0.00313 27 12 H 1S 0.01829 -0.00442 0.00212 -0.00322 -0.00157 28 13 C 1S -0.00558 -0.05250 -0.00878 -0.01124 0.01134 29 1PX 0.00461 0.06229 -0.00101 0.01125 -0.01883 30 1PY -0.00022 -0.04794 -0.02407 -0.00346 0.03221 31 1PZ 0.00521 0.03691 0.00264 0.00524 -0.01091 32 14 H 1S -0.00193 0.01565 0.04332 0.01730 -0.05777 33 15 H 1S 0.00313 -0.00296 -0.00808 0.00651 0.00097 34 16 H 1S -0.00157 0.00012 -0.00789 -0.00685 0.01829 16 17 18 19 20 16 1PZ 1.00718 17 5 H 1S -0.02104 0.86983 18 6 H 1S -0.08337 0.00414 0.86984 19 7 H 1S -0.01286 -0.00631 0.02192 0.85439 20 8 H 1S -0.19965 0.02193 -0.00631 0.01084 0.85439 21 9 C 1S 0.05250 0.00277 -0.01239 0.00286 -0.00575 22 1PX 0.06229 0.01038 -0.02134 0.00943 -0.00968 23 1PY 0.04794 0.00231 -0.00423 0.00531 -0.00528 24 1PZ 0.03691 -0.00271 -0.02581 0.00223 -0.00351 25 10 H 1S -0.01565 0.00526 -0.00834 -0.00169 0.00420 26 11 H 1S 0.00296 -0.00111 0.00135 0.00457 0.00903 27 12 H 1S -0.00012 0.01258 0.06645 0.00524 -0.00549 28 13 C 1S 0.00045 -0.01240 0.00277 -0.00575 0.00286 29 1PX -0.00165 0.02135 -0.01038 0.00968 -0.00943 30 1PY 0.02209 -0.00423 0.00231 -0.00528 0.00531 31 1PZ -0.00616 0.02582 0.00271 0.00351 -0.00223 32 14 H 1S -0.01962 -0.00834 0.00526 0.00420 -0.00169 33 15 H 1S 0.00934 0.00135 -0.00111 0.00903 0.00457 34 16 H 1S 0.00442 0.06645 0.01257 -0.00549 0.00524 21 22 23 24 25 21 9 C 1S 1.07840 22 1PX -0.02426 1.10132 23 1PY -0.01522 -0.03917 1.14984 24 1PZ -0.01710 -0.04229 -0.02980 1.15067 25 10 H 1S 0.49962 0.12409 -0.83647 -0.02743 0.84496 26 11 H 1S 0.49593 -0.73027 0.15758 0.39301 0.02818 27 12 H 1S 0.49718 -0.03842 0.30799 -0.78940 0.02601 28 13 C 1S 0.00278 0.00418 0.00231 0.00048 0.00254 29 1PX -0.00418 -0.00718 -0.00210 0.00047 -0.00663 30 1PY 0.00231 0.00210 -0.00042 -0.00027 0.00111 31 1PZ -0.00048 0.00047 0.00027 0.00198 -0.00007 32 14 H 1S 0.00254 0.00663 0.00111 0.00007 0.00325 33 15 H 1S -0.00359 -0.01115 -0.00068 0.00085 -0.00657 34 16 H 1S 0.00076 0.00387 0.00011 0.00036 0.00249 26 27 28 29 30 26 11 H 1S 0.84374 27 12 H 1S 0.02919 0.84168 28 13 C 1S -0.00359 0.00076 1.07840 29 1PX 0.01115 -0.00387 0.02426 1.10133 30 1PY -0.00068 0.00011 -0.01523 0.03917 1.14983 31 1PZ -0.00085 -0.00036 0.01710 -0.04229 0.02981 32 14 H 1S -0.00657 0.00249 0.49962 -0.12414 -0.83646 33 15 H 1S 0.01548 -0.00455 0.49593 0.73028 0.15753 34 16 H 1S -0.00455 0.00158 0.49719 0.03844 0.30799 31 32 33 34 31 1PZ 1.15067 32 14 H 1S 0.02743 0.84496 33 15 H 1S -0.39301 0.02818 0.84373 34 16 H 1S 0.78940 0.02601 0.02919 0.84167 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12514 2 1PX 0.00000 0.95511 3 1PY 0.00000 0.00000 0.96790 4 1PZ 0.00000 0.00000 0.00000 1.03823 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.12514 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 11 H 1S 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.95513 7 1PY 0.00000 0.96791 8 1PZ 0.00000 0.00000 1.03824 9 3 C 1S 0.00000 0.00000 0.00000 1.11928 10 1PX 0.00000 0.00000 0.00000 0.00000 1.02327 11 1PY 0.00000 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0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.00718 17 5 H 1S 0.00000 0.86983 18 6 H 1S 0.00000 0.00000 0.86984 19 7 H 1S 0.00000 0.00000 0.00000 0.85439 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.85439 21 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 11 H 1S 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 C 1S 1.07840 22 1PX 0.00000 1.10132 23 1PY 0.00000 0.00000 1.14984 24 1PZ 0.00000 0.00000 0.00000 1.15067 25 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.84496 26 11 H 1S 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 11 H 1S 0.84374 27 12 H 1S 0.00000 0.84168 28 13 C 1S 0.00000 0.00000 1.07840 29 1PX 0.00000 0.00000 0.00000 1.10133 30 1PY 0.00000 0.00000 0.00000 0.00000 1.14983 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PZ 1.15067 32 14 H 1S 0.00000 0.84496 33 15 H 1S 0.00000 0.00000 0.84373 34 16 H 1S 0.00000 0.00000 0.00000 0.84167 Gross orbital populations: 1 1 1 C 1S 1.12514 2 1PX 0.95511 3 1PY 0.96790 4 1PZ 1.03823 5 2 C 1S 1.12514 6 1PX 0.95513 7 1PY 0.96791 8 1PZ 1.03824 9 3 C 1S 1.11928 10 1PX 1.02327 11 1PY 1.02906 12 1PZ 1.00716 13 4 C 1S 1.11928 14 1PX 1.02327 15 1PY 1.02905 16 1PZ 1.00718 17 5 H 1S 0.86983 18 6 H 1S 0.86984 19 7 H 1S 0.85439 20 8 H 1S 0.85439 21 9 C 1S 1.07840 22 1PX 1.10132 23 1PY 1.14984 24 1PZ 1.15067 25 10 H 1S 0.84496 26 11 H 1S 0.84374 27 12 H 1S 0.84168 28 13 C 1S 1.07840 29 1PX 1.10133 30 1PY 1.14983 31 1PZ 1.15067 32 14 H 1S 0.84496 33 15 H 1S 0.84373 34 16 H 1S 0.84167 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.086384 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.086420 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.178765 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.178781 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.869835 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.869837 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.854391 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854385 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.480226 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.844963 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.843736 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841677 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 C 4.480230 0.000000 0.000000 0.000000 14 H 0.000000 0.844960 0.000000 0.000000 15 H 0.000000 0.000000 0.843734 0.000000 16 H 0.000000 0.000000 0.000000 0.841674 Mulliken charges: 1 1 C -0.086384 2 C -0.086420 3 C -0.178765 4 C -0.178781 5 H 0.130165 6 H 0.130163 7 H 0.145609 8 H 0.145615 9 C -0.480226 10 H 0.155037 11 H 0.156264 12 H 0.158323 13 C -0.480230 14 H 0.155040 15 H 0.156266 16 H 0.158326 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043781 2 C 0.043742 3 C -0.033156 4 C -0.033167 9 C -0.010602 13 C -0.010599 APT charges: 1 1 C -0.086384 2 C -0.086420 3 C -0.178765 4 C -0.178781 5 H 0.130165 6 H 0.130163 7 H 0.145609 8 H 0.145615 9 C -0.480226 10 H 0.155037 11 H 0.156264 12 H 0.158323 13 C -0.480230 14 H 0.155040 15 H 0.156266 16 H 0.158326 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.043781 2 C 0.043742 3 C -0.033156 4 C -0.033167 9 C -0.010602 13 C -0.010599 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.5608 Z= 0.0000 Tot= 0.5608 N-N= 1.417839880167D+02 E-N=-2.417440782290D+02 KE=-2.096613394463D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.066329 -1.076428 2 O -0.960706 -0.990763 3 O -0.930116 -0.948551 4 O -0.786673 -0.805889 5 O -0.749564 -0.765355 6 O -0.660107 -0.684245 7 O -0.586481 -0.579688 8 O -0.548941 -0.539861 9 O -0.546883 -0.530710 10 O -0.510760 -0.511407 11 O -0.506245 -0.514485 12 O -0.484095 -0.483489 13 O -0.476075 -0.451478 14 O -0.449706 -0.456902 15 O -0.417809 -0.421008 16 O -0.357405 -0.367346 17 O -0.316898 -0.355463 18 V 0.046583 -0.251786 19 V 0.047509 -0.261658 20 V 0.161172 -0.186772 21 V 0.169564 -0.159684 22 V 0.179504 -0.187111 23 V 0.181536 -0.171274 24 V 0.213159 -0.226386 25 V 0.213190 -0.227841 26 V 0.215631 -0.217774 27 V 0.215662 -0.221088 28 V 0.223150 -0.224417 29 V 0.233417 -0.226575 30 V 0.239200 -0.217962 31 V 0.240104 -0.218307 32 V 0.240415 -0.165697 33 V 0.252360 -0.231223 34 V 0.252740 -0.228470 Total kinetic energy from orbitals=-2.096613394463D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 56.152 0.001 25.446 -17.075 0.000 26.698 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.057889816 -0.000026760 0.032813321 2 6 0.057880655 -0.000012607 -0.032809494 3 6 0.000024510 0.000002107 -0.000030454 4 6 -0.000025499 0.000000074 0.000031263 5 1 0.000006497 0.000004100 0.000033529 6 1 0.000000861 0.000000164 -0.000035903 7 1 -0.000007373 0.000007970 0.000004028 8 1 0.000005309 0.000006414 -0.000004350 9 6 0.000015008 0.000007247 0.000006393 10 1 -0.000007079 0.000004905 0.000000758 11 1 0.000001036 -0.000005772 -0.000001209 12 1 -0.000000018 0.000002773 -0.000006672 13 6 -0.000011876 0.000007666 -0.000009549 14 1 0.000007224 0.000004958 -0.000000404 15 1 0.000000595 -0.000006089 0.000001446 16 1 -0.000000033 0.000002851 0.000007297 ------------------------------------------------------------------- Cartesian Forces: Max 0.057889816 RMS 0.013581993 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.121714946 RMS 0.028001109 Search for a saddle point. Step number 1 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02391 -0.00214 -0.00062 0.00076 0.00077 Eigenvalues --- 0.02220 0.02506 0.04583 0.04594 0.04599 Eigenvalues --- 0.04618 0.04922 0.08647 0.08656 0.09248 Eigenvalues --- 0.09446 0.10791 0.10831 0.11364 0.11379 Eigenvalues --- 0.11881 0.12231 0.12718 0.13001 0.14687 Eigenvalues --- 0.15202 0.18008 0.26016 0.26034 0.26147 Eigenvalues --- 0.26152 0.27001 0.27099 0.27771 0.28121 Eigenvalues --- 0.28376 0.28508 0.39943 0.42471 0.49675 Eigenvalues --- 0.51884 0.79115 Eigenvectors required to have negative eigenvalues: D1 D11 A7 A10 D2 1 -0.32034 -0.32025 0.28436 0.28432 -0.28063 D12 D8 D18 D10 D20 1 -0.28059 0.16748 0.16744 0.16618 0.16614 RFO step: Lambda0=8.950316937D-02 Lambda=-1.07711124D-01. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.21722049 RMS(Int)= 0.08973041 Iteration 2 RMS(Cart)= 0.06420050 RMS(Int)= 0.03036923 Iteration 3 RMS(Cart)= 0.02869074 RMS(Int)= 0.00931445 Iteration 4 RMS(Cart)= 0.00192877 RMS(Int)= 0.00927655 Iteration 5 RMS(Cart)= 0.00001033 RMS(Int)= 0.00927655 Iteration 6 RMS(Cart)= 0.00000014 RMS(Int)= 0.00927655 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82479 -0.01548 0.00000 -0.06507 -0.06507 2.75972 R2 2.04867 -0.00003 0.00000 -0.00619 -0.00619 2.04247 R3 2.81181 -0.00001 0.00000 -0.01153 -0.01153 2.80028 R4 2.82480 -0.01549 0.00000 -0.06503 -0.06503 2.75977 R5 2.04866 -0.00003 0.00000 -0.00535 -0.00535 2.04331 R6 2.81182 -0.00001 0.00000 -0.01334 -0.01334 2.79848 R7 2.53869 -0.06647 0.00000 -0.02906 -0.02906 2.50963 R8 2.02365 0.00001 0.00000 0.01674 0.01674 2.04039 R9 2.02366 0.00001 0.00000 0.01747 0.01747 2.04113 R10 2.07463 -0.00001 0.00000 0.00174 0.00174 2.07637 R11 2.07806 0.00000 0.00000 0.00462 0.00462 2.08268 R12 2.07570 0.00001 0.00000 0.00205 0.00205 2.07775 R13 2.07463 -0.00001 0.00000 0.00221 0.00221 2.07684 R14 2.07805 0.00000 0.00000 0.00465 0.00465 2.08270 R15 2.07569 0.00001 0.00000 0.00133 0.00133 2.07702 A1 2.03855 0.00002 0.00000 0.06973 0.04761 2.08616 A2 2.08738 -0.00002 0.00000 0.04457 0.02247 2.10985 A3 2.04216 0.00000 0.00000 0.05954 0.03726 2.07942 A4 2.03851 0.00002 0.00000 0.05371 0.03101 2.06952 A5 2.08736 -0.00002 0.00000 0.06004 0.03754 2.12491 A6 2.04213 0.00000 0.00000 0.06142 0.03891 2.08104 A7 1.80380 -0.12171 0.00000 -0.05496 -0.05498 1.74883 A8 2.17993 0.06080 0.00000 0.04273 0.04272 2.22265 A9 2.29933 0.06086 0.00000 0.01237 0.01236 2.31168 A10 1.80378 -0.12170 0.00000 -0.05433 -0.08192 1.72186 A11 2.17995 0.06080 0.00000 0.03113 0.00252 2.18246 A12 2.29934 0.06086 0.00000 0.01690 -0.01052 2.28882 A13 1.94664 0.00001 0.00000 0.00528 0.00528 1.95192 A14 1.94136 0.00000 0.00000 0.00500 0.00500 1.94635 A15 1.95660 0.00000 0.00000 0.00047 0.00047 1.95706 A16 1.87479 -0.00001 0.00000 -0.00773 -0.00773 1.86706 A17 1.87246 0.00000 0.00000 -0.00103 -0.00104 1.87142 A18 1.86759 0.00000 0.00000 -0.00285 -0.00285 1.86474 A19 1.94664 0.00001 0.00000 0.00231 0.00231 1.94896 A20 1.94135 0.00000 0.00000 0.00468 0.00467 1.94601 A21 1.95660 0.00000 0.00000 0.00434 0.00432 1.96092 A22 1.87480 -0.00001 0.00000 -0.00909 -0.00909 1.86570 A23 1.87246 0.00000 0.00000 -0.00185 -0.00185 1.87061 A24 1.86759 0.00000 0.00000 -0.00129 -0.00130 1.86629 D1 1.67399 0.00149 0.00000 -0.35236 -0.35581 1.31819 D2 -1.48258 -0.00150 0.00000 -0.74565 -0.74450 -2.22708 D3 -1.97904 0.00149 0.00000 0.02210 0.02094 -1.95810 D4 1.14757 -0.00150 0.00000 -0.37119 -0.36774 0.77982 D5 2.76705 0.00000 0.00000 -0.18365 -0.18374 2.58332 D6 -1.42343 0.00000 0.00000 -0.19046 -0.19056 -1.61398 D7 0.66685 0.00000 0.00000 -0.18592 -0.18601 0.48085 D8 -0.88701 0.00000 0.00000 0.19446 0.19456 -0.69246 D9 1.20569 0.00000 0.00000 0.18765 0.18774 1.39343 D10 -2.98721 0.00000 0.00000 0.19219 0.19229 -2.79493 D11 1.67414 0.00149 0.00000 -0.36617 -0.36625 1.30790 D12 -1.48241 -0.00150 0.00000 -0.35792 -0.35791 -1.84032 D13 -1.97908 0.00149 0.00000 0.01117 0.01116 -1.96792 D14 1.14756 -0.00150 0.00000 0.01942 0.01949 1.16705 D15 2.76710 0.00000 0.00000 -0.17420 -0.17503 2.59207 D16 -1.42337 -0.00001 0.00000 -0.17704 -0.17788 -1.60125 D17 0.66691 0.00000 0.00000 -0.17690 -0.17774 0.48917 D18 -0.88715 0.00001 0.00000 0.20171 0.20255 -0.68461 D19 1.20556 0.00000 0.00000 0.19886 0.19970 1.40526 D20 -2.98734 0.00000 0.00000 0.19900 0.19984 -2.78751 D21 0.08140 -0.00614 0.00000 0.03310 0.03680 0.11820 D22 -3.04372 -0.00266 0.00000 0.46529 0.46151 -2.58221 D23 -3.04375 -0.00266 0.00000 0.02372 0.02750 -3.01625 D24 0.11431 0.00082 0.00000 0.45591 0.45221 0.56652 Item Value Threshold Converged? Maximum Force 0.121715 0.000450 NO RMS Force 0.028001 0.000300 NO Maximum Displacement 0.795586 0.001800 NO RMS Displacement 0.268896 0.001200 NO Predicted change in Energy=-3.660140D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.765506 -0.100049 -0.500617 2 6 0 -0.781246 -0.099762 0.447944 3 6 0 -0.602640 1.334788 0.240689 4 6 0 0.589540 1.341250 -0.344418 5 1 0 0.219577 -0.622702 -1.273268 6 1 0 -0.222277 -0.581694 1.238165 7 1 0 -1.289031 2.125261 0.504954 8 1 0 1.391276 2.064477 -0.315761 9 6 0 -1.819921 -0.868258 -0.275660 10 1 0 -1.507386 -1.905549 -0.459061 11 1 0 -2.761587 -0.912099 0.295285 12 1 0 -2.059759 -0.423035 -1.251953 13 6 0 1.803027 -0.827384 0.267752 14 1 0 1.490236 -1.855064 0.499861 15 1 0 2.747074 -0.899562 -0.296369 16 1 0 2.037463 -0.335951 1.222518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.814444 0.000000 3 C 2.116628 1.460407 0.000000 4 C 1.460378 2.140889 1.328038 0.000000 5 H 1.080830 2.058564 2.607657 2.203802 0.000000 6 H 2.056954 1.081274 2.193749 2.619414 2.550336 7 H 3.191285 2.282942 1.079730 2.205706 3.604064 8 H 2.260738 3.160226 2.194946 1.080120 3.083931 9 C 2.706507 1.480889 2.569396 3.269886 2.283653 10 H 2.903031 2.147278 3.436276 3.866774 2.300224 11 H 3.705842 2.145914 3.116493 4.088625 3.381042 12 H 2.941249 2.151453 2.727841 3.309850 2.288164 13 C 1.481842 2.690793 3.234649 2.559350 2.218998 14 H 2.146221 2.871134 3.823932 3.426438 2.505449 15 H 2.146521 3.693606 4.062184 3.111029 2.723826 16 H 2.154697 2.932724 3.274981 2.713811 3.100949 6 7 8 9 10 6 H 0.000000 7 H 3.000528 0.000000 8 H 3.467054 2.803804 0.000000 9 C 2.219516 3.138847 4.349060 0.000000 10 H 2.506925 4.150233 4.917711 1.098766 0.000000 11 H 2.728788 3.382002 5.145839 1.102105 1.768898 12 H 3.098742 3.189758 4.355894 1.099497 1.769644 13 C 2.259186 4.281962 2.978739 3.663703 3.556618 14 H 2.258155 4.854620 4.004727 3.540106 3.147668 15 H 3.357511 5.107037 3.259462 4.567149 4.374804 16 H 2.273116 4.199765 2.923340 4.172205 4.225790 11 12 13 14 15 11 H 0.000000 12 H 1.767962 0.000000 13 C 4.565483 4.170626 0.000000 14 H 4.359934 4.209753 1.099018 0.000000 15 H 5.540357 4.924009 1.102119 1.768222 0.000000 16 H 4.921644 4.787256 1.099111 1.769010 1.768679 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 0.748154 -0.147354 -0.511783 2 6 0 -0.761591 -0.110269 0.493952 3 6 0 -0.551861 1.320004 0.286300 4 6 0 0.617419 1.297329 -0.342949 5 1 0 0.159788 -0.650962 -1.265706 6 1 0 -0.186883 -0.611310 1.260648 7 1 0 -1.206161 2.127336 0.579429 8 1 0 1.439051 1.998456 -0.341203 9 6 0 -1.847040 -0.846565 -0.193581 10 1 0 -1.569901 -1.890942 -0.392977 11 1 0 -2.767618 -0.867953 0.411988 12 1 0 -2.110892 -0.389862 -1.158308 13 6 0 1.793412 -0.906526 0.214129 14 1 0 1.461638 -1.926588 0.453376 15 1 0 2.713466 -1.001215 -0.385206 16 1 0 2.076554 -0.426669 1.161553 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3118693 3.3647637 2.3796843 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 145.2231894470 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999816 0.002759 -0.014794 0.011870 Ang= 2.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.873272614494E-01 A.U. after 15 cycles NFock= 14 Conv=0.49D-08 -V/T= 1.0041 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 -0.043983654 -0.023522362 0.017548251 2 6 0.042191283 -0.019642441 -0.025707561 3 6 -0.038878244 0.035850325 0.018547729 4 6 0.043314098 0.023631406 0.004962515 5 1 0.022731498 -0.002242445 -0.028360616 6 1 -0.022503391 -0.001336496 0.028122524 7 1 0.001443745 -0.003589574 -0.001363454 8 1 -0.005802200 0.001935857 -0.013714948 9 6 -0.020108910 -0.005161778 0.005538945 10 1 -0.000783600 -0.000324426 0.000583314 11 1 0.000236096 -0.000022552 -0.000790883 12 1 -0.000934396 0.000253997 0.000237724 13 6 0.021302062 -0.005690141 -0.005602577 14 1 0.000971269 -0.000459583 -0.000572067 15 1 -0.000178820 0.000046088 0.000812744 16 1 0.000983164 0.000274125 -0.000241640 ------------------------------------------------------------------- Cartesian Forces: Max 0.043983654 RMS 0.017721988 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.048549672 RMS 0.014749145 Search for a saddle point. Step number 2 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.10462 -0.00124 0.00076 0.00077 0.00695 Eigenvalues --- 0.02193 0.02469 0.04583 0.04594 0.04599 Eigenvalues --- 0.04618 0.04919 0.07816 0.08630 0.08971 Eigenvalues --- 0.09062 0.10770 0.10806 0.11357 0.11376 Eigenvalues --- 0.12107 0.12218 0.12986 0.13054 0.15170 Eigenvalues --- 0.17539 0.21290 0.26015 0.26034 0.26147 Eigenvalues --- 0.26152 0.26999 0.27094 0.27915 0.28118 Eigenvalues --- 0.28507 0.28887 0.40427 0.42437 0.51159 Eigenvalues --- 0.51886 0.81492 Eigenvectors required to have negative eigenvalues: D2 A7 A10 D1 D11 1 0.39304 -0.31122 -0.30711 0.27930 0.26086 D12 A12 D22 A9 D24 1 0.24244 0.19060 -0.18459 0.16766 -0.16443 RFO step: Lambda0=6.881136863D-05 Lambda=-3.28895090D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.23059175 RMS(Int)= 0.07572067 Iteration 2 RMS(Cart)= 0.04183174 RMS(Int)= 0.02475811 Iteration 3 RMS(Cart)= 0.02557048 RMS(Int)= 0.00948134 Iteration 4 RMS(Cart)= 0.00121778 RMS(Int)= 0.00944390 Iteration 5 RMS(Cart)= 0.00002912 RMS(Int)= 0.00944389 Iteration 6 RMS(Cart)= 0.00000065 RMS(Int)= 0.00944389 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75972 0.03316 0.00000 0.01835 0.01835 2.77807 R2 2.04247 0.00988 0.00000 0.02146 0.02146 2.06393 R3 2.80028 0.01611 0.00000 0.02229 0.02229 2.82256 R4 2.75977 0.02714 0.00000 0.01922 0.01922 2.77899 R5 2.04331 0.00952 0.00000 0.01560 0.01560 2.05891 R6 2.79848 0.01515 0.00000 0.02860 0.02860 2.82708 R7 2.50963 0.04637 0.00000 0.03988 0.03988 2.54951 R8 2.04039 -0.00388 0.00000 -0.01168 -0.01168 2.02871 R9 2.04113 -0.00337 0.00000 -0.00773 -0.00773 2.03340 R10 2.07637 -0.00001 0.00000 -0.00195 -0.00195 2.07442 R11 2.08268 -0.00061 0.00000 -0.00276 -0.00276 2.07992 R12 2.07775 0.00010 0.00000 -0.00238 -0.00238 2.07537 R13 2.07684 0.00003 0.00000 -0.00226 -0.00226 2.07458 R14 2.08270 -0.00057 0.00000 -0.00271 -0.00271 2.07999 R15 2.07702 0.00012 0.00000 -0.00111 -0.00111 2.07591 A1 2.08616 0.00568 0.00000 0.00477 0.00019 2.08635 A2 2.10985 -0.00179 0.00000 0.00977 0.00569 2.11553 A3 2.07942 -0.00639 0.00000 -0.03422 -0.03806 2.04137 A4 2.06952 0.00632 0.00000 0.03848 0.03360 2.10312 A5 2.12491 -0.00231 0.00000 -0.01834 -0.02233 2.10258 A6 2.08104 -0.00638 0.00000 -0.03925 -0.04266 2.03838 A7 1.74883 0.03922 0.00000 0.05819 0.01803 1.76686 A8 2.22265 -0.02056 0.00000 -0.04486 -0.08533 2.13732 A9 2.31168 -0.01865 0.00000 -0.01675 -0.05965 2.25204 A10 1.72186 0.04855 0.00000 0.10407 0.09925 1.82111 A11 2.18246 -0.01682 0.00000 0.01241 0.00846 2.19092 A12 2.28882 -0.02226 0.00000 -0.04532 -0.05119 2.23764 A13 1.95192 0.00068 0.00000 -0.00002 -0.00003 1.95189 A14 1.94635 0.00017 0.00000 -0.00513 -0.00513 1.94122 A15 1.95706 0.00046 0.00000 0.00221 0.00221 1.95927 A16 1.86706 -0.00072 0.00000 -0.00219 -0.00220 1.86486 A17 1.87142 0.00016 0.00000 0.00576 0.00575 1.87716 A18 1.86474 -0.00086 0.00000 -0.00046 -0.00046 1.86428 A19 1.94896 0.00095 0.00000 0.00750 0.00750 1.95645 A20 1.94601 0.00013 0.00000 -0.00862 -0.00863 1.93738 A21 1.96092 0.00043 0.00000 -0.00319 -0.00322 1.95770 A22 1.86570 -0.00084 0.00000 -0.00058 -0.00057 1.86514 A23 1.87061 0.00012 0.00000 0.00537 0.00536 1.87597 A24 1.86629 -0.00092 0.00000 -0.00018 -0.00021 1.86607 D1 1.31819 0.00669 0.00000 -0.00570 -0.00763 1.31056 D2 -2.22708 0.02382 0.00000 0.13506 0.13862 -2.08845 D3 -1.95810 -0.01530 0.00000 -0.17830 -0.18186 -2.13996 D4 0.77982 0.00183 0.00000 -0.03754 -0.03561 0.74421 D5 2.58332 0.01111 0.00000 0.10089 0.09997 2.68328 D6 -1.61398 0.01077 0.00000 0.09937 0.09842 -1.51556 D7 0.48085 0.00998 0.00000 0.09088 0.08996 0.57080 D8 -0.69246 -0.00988 0.00000 -0.06810 -0.06716 -0.75962 D9 1.39343 -0.01022 0.00000 -0.06962 -0.06871 1.32472 D10 -2.79493 -0.01101 0.00000 -0.07812 -0.07717 -2.87210 D11 1.30790 0.01464 0.00000 0.11387 0.10850 1.41640 D12 -1.84032 0.01661 0.00000 -0.37341 -0.36428 -2.20460 D13 -1.96792 -0.00639 0.00000 -0.05438 -0.06350 -2.03142 D14 1.16705 -0.00442 0.00000 -0.54165 -0.53628 0.63077 D15 2.59207 0.01064 0.00000 0.09245 0.09079 2.68286 D16 -1.60125 0.01030 0.00000 0.08612 0.08446 -1.51679 D17 0.48917 0.00963 0.00000 0.08349 0.08182 0.57099 D18 -0.68461 -0.00957 0.00000 -0.07105 -0.06938 -0.75399 D19 1.40526 -0.00991 0.00000 -0.07738 -0.07571 1.32955 D20 -2.78751 -0.01058 0.00000 -0.08001 -0.07835 -2.86585 D21 0.11820 0.01965 0.00000 0.07342 0.07512 0.19332 D22 -2.58221 -0.00290 0.00000 -0.10500 -0.09924 -2.68145 D23 -3.01625 0.01752 0.00000 0.59853 0.59277 -2.42349 D24 0.56652 -0.00503 0.00000 0.42011 0.41841 0.98493 Item Value Threshold Converged? Maximum Force 0.048550 0.000450 NO RMS Force 0.014749 0.000300 NO Maximum Displacement 0.812036 0.001800 NO RMS Displacement 0.238096 0.001200 NO Predicted change in Energy=-2.657555D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.868961 -0.137704 -0.445112 2 6 0 -0.899179 -0.102677 0.528765 3 6 0 -0.642057 1.325396 0.289806 4 6 0 0.617249 1.288541 -0.192865 5 1 0 0.411780 -0.620127 -1.311785 6 1 0 -0.530727 -0.587252 1.432367 7 1 0 -1.428144 2.024350 0.075243 8 1 0 1.367762 2.058639 -0.153821 9 6 0 -1.971705 -0.817782 -0.230446 10 1 0 -1.765741 -1.892831 -0.313339 11 1 0 -2.947589 -0.717478 0.268560 12 1 0 -2.093543 -0.424407 -1.248553 13 6 0 2.014933 -0.847101 0.198667 14 1 0 1.827431 -1.923619 0.304311 15 1 0 2.932027 -0.739996 -0.400478 16 1 0 2.238393 -0.451286 1.198740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.018906 0.000000 3 C 2.227991 1.470580 0.000000 4 C 1.470090 2.180778 1.349141 0.000000 5 H 1.092186 2.318187 2.731433 2.221985 0.000000 6 H 2.384565 1.089527 2.230710 2.734563 2.901684 7 H 3.197177 2.238242 1.073548 2.190189 3.507481 8 H 2.271029 3.205656 2.184908 1.076032 3.070923 9 C 2.928817 1.496024 2.575236 3.337768 2.624759 10 H 3.168516 2.159797 3.461711 3.976719 2.712612 11 H 3.925751 2.154454 3.080465 4.116443 3.713802 12 H 3.082880 2.165381 2.745026 3.375954 2.513751 13 C 1.493635 3.025753 3.433314 2.582205 2.214290 14 H 2.160969 3.286428 4.081015 3.468385 2.512951 15 H 2.149648 3.993470 4.185261 3.084844 2.682628 16 H 2.162388 3.227189 3.504248 2.755298 3.109302 6 7 8 9 10 6 H 0.000000 7 H 3.076948 0.000000 8 H 3.622291 2.805483 0.000000 9 C 2.212354 2.909746 4.408141 0.000000 10 H 2.505452 3.950858 5.045632 1.097735 0.000000 11 H 2.685633 3.140654 5.148542 1.100644 1.765453 12 H 3.107450 2.862097 4.398248 1.098240 1.771539 13 C 2.840761 4.485001 2.997732 4.009773 3.955907 14 H 2.935864 5.122274 4.034793 3.992777 3.646001 15 H 3.920882 5.184496 3.215605 4.907295 4.837938 16 H 2.782282 4.564483 2.981130 4.461145 4.516362 11 12 13 14 15 11 H 0.000000 12 H 1.765479 0.000000 13 C 4.964706 4.376379 0.000000 14 H 4.925126 4.475831 1.097820 0.000000 15 H 5.917601 5.106386 1.100685 1.765736 0.000000 16 H 5.275462 4.975503 1.098522 1.771061 1.766913 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 0.869338 -0.147218 -0.466867 2 6 0 -0.888787 -0.134939 0.525517 3 6 0 -0.672884 1.293014 0.248133 4 6 0 0.581825 1.277695 -0.247501 5 1 0 0.416296 -0.663432 -1.316070 6 1 0 -0.497911 -0.586511 1.436761 7 1 0 -1.479785 1.965041 0.024985 8 1 0 1.311615 2.068340 -0.236073 9 6 0 -1.949497 -0.897431 -0.203584 10 1 0 -1.715430 -1.968334 -0.261915 11 1 0 -2.922447 -0.810709 0.303630 12 1 0 -2.092600 -0.533289 -1.229768 13 6 0 2.040759 -0.809213 0.181578 14 1 0 1.883544 -1.887352 0.316146 15 1 0 2.948285 -0.692768 -0.430257 16 1 0 2.263918 -0.382434 1.168903 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5498149 2.8551100 2.1315190 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 142.2091517826 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999632 0.003865 0.009834 -0.024994 Ang= 3.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.850585078654E-01 A.U. after 15 cycles NFock= 14 Conv=0.54D-08 -V/T= 1.0041 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 -0.043485180 -0.003960178 0.030930416 2 6 0.041679811 -0.013287628 -0.024431674 3 6 -0.024228181 -0.010954451 -0.021272829 4 6 0.025900225 0.004976938 0.007012310 5 1 0.007945662 0.004844869 -0.002958872 6 1 -0.005156635 0.004781115 0.001646091 7 1 0.001918257 0.007085377 0.014532658 8 1 -0.000244524 -0.000339692 -0.007787453 9 6 -0.003628346 0.002605332 0.006286638 10 1 0.000501991 0.000529196 0.000164877 11 1 0.000173058 0.000150141 -0.000149615 12 1 0.000241455 -0.000007229 0.000413637 13 6 -0.000201566 0.002752707 -0.004085519 14 1 -0.000780227 0.000691563 -0.000082494 15 1 -0.000209079 0.000241035 0.000169343 16 1 -0.000426721 -0.000109094 -0.000387512 ------------------------------------------------------------------- Cartesian Forces: Max 0.043485180 RMS 0.012778520 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.071038067 RMS 0.015161535 Search for a saddle point. Step number 3 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.12569 -0.00053 0.00076 0.00077 0.00822 Eigenvalues --- 0.02043 0.02493 0.04585 0.04594 0.04604 Eigenvalues --- 0.04617 0.05065 0.07610 0.08411 0.09235 Eigenvalues --- 0.09307 0.10784 0.10822 0.11359 0.11378 Eigenvalues --- 0.12109 0.12227 0.12990 0.13072 0.15179 Eigenvalues --- 0.17487 0.23587 0.26015 0.26035 0.26147 Eigenvalues --- 0.26152 0.27001 0.27093 0.27970 0.28120 Eigenvalues --- 0.28507 0.29590 0.40928 0.42465 0.51766 Eigenvalues --- 0.53353 0.83428 Eigenvectors required to have negative eigenvalues: D2 A7 A10 D14 D11 1 0.37432 -0.34908 -0.30135 -0.27158 0.24782 D1 D23 D22 A12 A11 1 0.24010 0.20301 -0.20209 0.17472 0.15826 RFO step: Lambda0=2.862858954D-02 Lambda=-2.82829498D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04547658 RMS(Int)= 0.06644313 Iteration 2 RMS(Cart)= 0.03733607 RMS(Int)= 0.01828623 Iteration 3 RMS(Cart)= 0.01593374 RMS(Int)= 0.01089004 Iteration 4 RMS(Cart)= 0.00067801 RMS(Int)= 0.01088189 Iteration 5 RMS(Cart)= 0.00001309 RMS(Int)= 0.01088189 Iteration 6 RMS(Cart)= 0.00000033 RMS(Int)= 0.01088189 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77807 -0.01474 0.00000 -0.01158 -0.01158 2.76649 R2 2.06393 -0.00312 0.00000 -0.00397 -0.00397 2.05996 R3 2.82256 -0.00483 0.00000 -0.00501 -0.00501 2.81755 R4 2.77899 -0.00345 0.00000 -0.00806 -0.00806 2.77094 R5 2.05891 -0.00251 0.00000 -0.00336 -0.00336 2.05555 R6 2.82708 -0.00303 0.00000 -0.00650 -0.00650 2.82058 R7 2.54951 -0.01914 0.00000 -0.00351 -0.00351 2.54600 R8 2.02871 0.00030 0.00000 0.00207 0.00207 2.03079 R9 2.03340 -0.00070 0.00000 0.00253 0.00253 2.03593 R10 2.07442 -0.00044 0.00000 -0.00020 -0.00020 2.07422 R11 2.07992 -0.00021 0.00000 0.00088 0.00088 2.08079 R12 2.07537 -0.00041 0.00000 0.00062 0.00062 2.07600 R13 2.07458 -0.00055 0.00000 0.00041 0.00041 2.07499 R14 2.07999 -0.00024 0.00000 0.00095 0.00095 2.08094 R15 2.07591 -0.00048 0.00000 -0.00025 -0.00025 2.07565 A1 2.08635 -0.00098 0.00000 0.01833 0.01761 2.10396 A2 2.11553 -0.00001 0.00000 -0.00614 -0.00689 2.10864 A3 2.04137 -0.00028 0.00000 0.00692 0.00613 2.04750 A4 2.10312 -0.00256 0.00000 -0.00266 -0.00355 2.09957 A5 2.10258 0.00129 0.00000 0.01279 0.01195 2.11454 A6 2.03838 -0.00024 0.00000 0.00947 0.00866 2.04705 A7 1.76686 -0.06353 0.00000 0.08969 0.03992 1.80678 A8 2.13732 0.02943 0.00000 0.10179 0.05196 2.18927 A9 2.25204 0.03266 0.00000 0.08453 0.03484 2.28687 A10 1.82111 -0.07104 0.00000 -0.00136 -0.00136 1.81975 A11 2.19092 0.03103 0.00000 -0.00250 -0.00250 2.18843 A12 2.23764 0.03760 0.00000 0.00283 0.00282 2.24046 A13 1.95189 -0.00076 0.00000 0.00225 0.00225 1.95414 A14 1.94122 0.00019 0.00000 0.00053 0.00052 1.94174 A15 1.95927 -0.00025 0.00000 -0.00223 -0.00223 1.95704 A16 1.86486 0.00044 0.00000 -0.00016 -0.00016 1.86470 A17 1.87716 0.00035 0.00000 0.00209 0.00209 1.87925 A18 1.86428 0.00010 0.00000 -0.00254 -0.00255 1.86173 A19 1.95645 -0.00111 0.00000 -0.00136 -0.00136 1.95509 A20 1.93738 0.00021 0.00000 -0.00020 -0.00020 1.93718 A21 1.95770 -0.00027 0.00000 0.00268 0.00268 1.96038 A22 1.86514 0.00068 0.00000 -0.00177 -0.00177 1.86337 A23 1.87597 0.00039 0.00000 0.00072 0.00072 1.87669 A24 1.86607 0.00019 0.00000 -0.00020 -0.00021 1.86587 D1 1.31056 0.00767 0.00000 -0.09269 -0.09286 1.21769 D2 -2.08845 0.00193 0.00000 -0.09603 -0.09619 -2.18464 D3 -2.13996 0.00282 0.00000 -0.01947 -0.01931 -2.15927 D4 0.74421 -0.00292 0.00000 -0.02280 -0.02263 0.72158 D5 2.68328 0.00220 0.00000 -0.04838 -0.04832 2.63497 D6 -1.51556 0.00247 0.00000 -0.05167 -0.05160 -1.56717 D7 0.57080 0.00268 0.00000 -0.05026 -0.05020 0.52061 D8 -0.75962 -0.00265 0.00000 0.02506 0.02499 -0.73463 D9 1.32472 -0.00239 0.00000 0.02177 0.02170 1.34642 D10 -2.87210 -0.00217 0.00000 0.02317 0.02311 -2.84899 D11 1.41640 -0.00024 0.00000 -0.10181 -0.10330 1.31309 D12 -2.20460 0.00302 0.00000 0.39651 0.39825 -1.80635 D13 -2.03142 -0.00603 0.00000 -0.02539 -0.02713 -2.05855 D14 0.63077 -0.00277 0.00000 0.47293 0.47442 1.10519 D15 2.68286 0.00285 0.00000 -0.03460 -0.03474 2.64812 D16 -1.51679 0.00303 0.00000 -0.03294 -0.03308 -1.54987 D17 0.57099 0.00312 0.00000 -0.03733 -0.03747 0.53352 D18 -0.75399 -0.00314 0.00000 0.03698 0.03712 -0.71687 D19 1.32955 -0.00296 0.00000 0.03865 0.03879 1.36833 D20 -2.86585 -0.00287 0.00000 0.03425 0.03439 -2.83146 D21 0.19332 -0.01046 0.00000 0.05784 0.05581 0.24913 D22 -2.68145 -0.00247 0.00000 0.06240 0.06038 -2.62107 D23 -2.42349 -0.00960 0.00000 -0.49492 -0.49289 -2.91638 D24 0.98493 -0.00160 0.00000 -0.49036 -0.48833 0.49660 Item Value Threshold Converged? Maximum Force 0.071038 0.000450 NO RMS Force 0.015162 0.000300 NO Maximum Displacement 0.445421 0.001800 NO RMS Displacement 0.080136 0.001200 NO Predicted change in Energy=-4.753359D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.896609 -0.137318 -0.477979 2 6 0 -0.943277 -0.098582 0.493674 3 6 0 -0.653941 1.305954 0.187657 4 6 0 0.626746 1.280008 -0.229887 5 1 0 0.425803 -0.652677 -1.315257 6 1 0 -0.547858 -0.555900 1.397944 7 1 0 -1.339275 2.124477 0.310950 8 1 0 1.373653 2.051765 -0.144783 9 6 0 -2.001658 -0.847745 -0.245511 10 1 0 -1.788869 -1.923683 -0.288704 11 1 0 -2.983254 -0.735989 0.240720 12 1 0 -2.118453 -0.489186 -1.277330 13 6 0 2.027389 -0.830228 0.203381 14 1 0 1.828223 -1.900555 0.346264 15 1 0 2.951376 -0.755688 -0.391009 16 1 0 2.246638 -0.399986 1.189930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.081054 0.000000 3 C 2.220430 1.466316 0.000000 4 C 1.463963 2.211113 1.347284 0.000000 5 H 1.090086 2.335301 2.694594 2.225685 0.000000 6 H 2.404326 1.087750 2.223184 2.720310 2.884241 7 H 3.276782 2.265435 1.074646 2.207005 3.670509 8 H 2.265099 3.224869 2.185838 1.077368 3.095550 9 C 2.993108 1.492585 2.577285 3.381728 2.659883 10 H 3.230900 2.158271 3.456232 4.012766 2.752098 11 H 3.991023 2.152157 3.098071 4.161467 3.748290 12 H 3.139008 2.161034 2.741079 3.429767 2.549786 13 C 1.490986 3.073179 3.428272 2.569555 2.214240 14 H 2.157843 3.309086 4.058078 3.448402 2.506917 15 H 2.147560 4.047564 4.193273 3.094176 2.691350 16 H 2.161826 3.278898 3.511145 2.731723 3.107290 6 7 8 9 10 6 H 0.000000 7 H 2.998719 0.000000 8 H 3.587774 2.751900 0.000000 9 C 2.213516 3.095562 4.450845 0.000000 10 H 2.501144 4.116956 5.081972 1.097629 0.000000 11 H 2.702360 3.299979 5.186792 1.101109 1.765634 12 H 3.102953 3.156104 4.464740 1.098570 1.773074 13 C 2.852040 4.480655 2.975646 4.054014 4.000202 14 H 2.925729 5.122028 4.008565 4.015794 3.672476 15 H 3.935087 5.215149 3.229803 4.956026 4.883094 16 H 2.806562 4.472616 2.924832 4.506551 4.559970 11 12 13 14 15 11 H 0.000000 12 H 1.764446 0.000000 13 C 5.011667 4.415520 0.000000 14 H 4.951532 4.494917 1.098036 0.000000 15 H 5.968191 5.153616 1.101185 1.765153 0.000000 16 H 5.325943 5.014913 1.098388 1.771595 1.767073 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 0.896610 -0.158143 -0.479261 2 6 0 -0.930792 -0.111914 0.515351 3 6 0 -0.653832 1.288328 0.179646 4 6 0 0.621496 1.261977 -0.253965 5 1 0 0.418138 -0.691673 -1.300661 6 1 0 -0.521017 -0.550064 1.422715 7 1 0 -1.342402 2.105054 0.296664 8 1 0 1.364809 2.039458 -0.192884 9 6 0 -1.994117 -0.880753 -0.196011 10 1 0 -1.775471 -1.956069 -0.222039 11 1 0 -2.970012 -0.765614 0.300791 12 1 0 -2.126350 -0.542115 -1.232686 13 6 0 2.040206 -0.831763 0.200049 14 1 0 1.849305 -1.900375 0.365303 15 1 0 2.955990 -0.762984 -0.407584 16 1 0 2.269582 -0.382004 1.175529 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5683177 2.7926403 2.0949558 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 141.8154555851 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999950 0.004123 0.001630 0.009012 Ang= 1.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.857600122781E-01 A.U. after 16 cycles NFock= 15 Conv=0.21D-08 -V/T= 1.0041 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 -0.041565869 -0.005922040 0.026925895 2 6 0.039456120 -0.011670255 -0.031024415 3 6 -0.016173661 0.003666682 0.010822932 4 6 0.018587497 -0.000308606 0.005257158 5 1 0.007875292 0.004668520 -0.003686378 6 1 -0.004134642 0.004448286 0.000969781 7 1 -0.000188878 -0.001723136 -0.002474637 8 1 -0.000755946 -0.000218022 -0.008828538 9 6 -0.003929294 0.003439119 0.006419817 10 1 0.000601006 0.000542391 0.000125759 11 1 0.000162463 0.000119806 -0.000165733 12 1 0.000297549 0.000026897 0.000364030 13 6 0.001019266 0.002224319 -0.004545622 14 1 -0.000715838 0.000624513 -0.000052425 15 1 -0.000143956 0.000214591 0.000208134 16 1 -0.000391110 -0.000133063 -0.000315759 ------------------------------------------------------------------- Cartesian Forces: Max 0.041565869 RMS 0.011391683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.061774662 RMS 0.013847649 Search for a saddle point. Step number 4 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.16332 -0.00402 0.00075 0.00098 0.00379 Eigenvalues --- 0.01076 0.02484 0.04575 0.04591 0.04597 Eigenvalues --- 0.04613 0.04865 0.08359 0.08648 0.09017 Eigenvalues --- 0.09240 0.10778 0.10813 0.11358 0.11378 Eigenvalues --- 0.12099 0.12224 0.12990 0.13077 0.15176 Eigenvalues --- 0.17420 0.25800 0.26015 0.26054 0.26147 Eigenvalues --- 0.26151 0.27001 0.27092 0.28024 0.28119 Eigenvalues --- 0.28508 0.31591 0.42036 0.42471 0.51883 Eigenvalues --- 0.60430 0.97739 Eigenvectors required to have negative eigenvalues: D3 A7 D2 D24 A10 1 0.37377 0.28134 -0.26959 0.25072 0.23661 D22 D13 A11 D15 D10 1 0.20540 0.20094 -0.18623 -0.17164 0.16943 RFO step: Lambda0=1.632989778D-02 Lambda=-2.16451116D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13541217 RMS(Int)= 0.04415334 Iteration 2 RMS(Cart)= 0.09403637 RMS(Int)= 0.00535078 Iteration 3 RMS(Cart)= 0.00449468 RMS(Int)= 0.00433939 Iteration 4 RMS(Cart)= 0.00001571 RMS(Int)= 0.00433939 Iteration 5 RMS(Cart)= 0.00000009 RMS(Int)= 0.00433939 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76649 -0.01102 0.00000 0.04964 0.04964 2.81612 R2 2.05996 -0.00278 0.00000 -0.01188 -0.01188 2.04809 R3 2.81755 -0.00369 0.00000 0.01277 0.01277 2.83033 R4 2.77094 -0.00831 0.00000 0.03490 0.03490 2.80584 R5 2.05555 -0.00257 0.00000 -0.00158 -0.00158 2.05397 R6 2.82058 -0.00338 0.00000 0.00306 0.00306 2.82364 R7 2.54600 -0.01995 0.00000 -0.01613 -0.01613 2.52986 R8 2.03079 -0.00148 0.00000 0.00267 0.00267 2.03345 R9 2.03593 -0.00138 0.00000 -0.00286 -0.00286 2.03307 R10 2.07422 -0.00042 0.00000 0.00184 0.00184 2.07605 R11 2.08079 -0.00021 0.00000 -0.00175 -0.00175 2.07905 R12 2.07600 -0.00036 0.00000 0.00127 0.00127 2.07727 R13 2.07499 -0.00049 0.00000 0.00111 0.00111 2.07610 R14 2.08094 -0.00022 0.00000 -0.00191 -0.00191 2.07903 R15 2.07565 -0.00041 0.00000 0.00053 0.00053 2.07619 A1 2.10396 -0.00098 0.00000 0.00613 0.00614 2.11010 A2 2.10864 0.00043 0.00000 -0.02898 -0.02898 2.07966 A3 2.04750 -0.00050 0.00000 0.02315 0.02315 2.07065 A4 2.09957 -0.00228 0.00000 -0.01022 -0.01021 2.08936 A5 2.11454 0.00095 0.00000 -0.01211 -0.01211 2.10242 A6 2.04705 0.00028 0.00000 0.02248 0.02248 2.06953 A7 1.80678 -0.06007 0.00000 -0.00090 -0.00778 1.79900 A8 2.18927 0.02979 0.00000 -0.00616 -0.01289 2.17639 A9 2.28687 0.03039 0.00000 0.01168 0.00455 2.29143 A10 1.81975 -0.06177 0.00000 -0.04779 -0.06407 1.75568 A11 2.18843 0.02716 0.00000 -0.04958 -0.06405 2.12438 A12 2.24046 0.03294 0.00000 0.01486 -0.00546 2.23500 A13 1.95414 -0.00088 0.00000 -0.00498 -0.00501 1.94914 A14 1.94174 0.00029 0.00000 0.00837 0.00836 1.95010 A15 1.95704 -0.00032 0.00000 -0.00118 -0.00122 1.95582 A16 1.86470 0.00049 0.00000 0.00396 0.00396 1.86866 A17 1.87925 0.00038 0.00000 -0.01205 -0.01210 1.86715 A18 1.86173 0.00013 0.00000 0.00604 0.00602 1.86775 A19 1.95509 -0.00102 0.00000 -0.01062 -0.01064 1.94445 A20 1.93718 0.00031 0.00000 0.01607 0.01606 1.95325 A21 1.96038 -0.00025 0.00000 -0.00148 -0.00153 1.95885 A22 1.86337 0.00060 0.00000 0.00309 0.00312 1.86649 A23 1.87669 0.00032 0.00000 -0.00610 -0.00617 1.87053 A24 1.86587 0.00013 0.00000 -0.00092 -0.00095 1.86492 D1 1.21769 0.00622 0.00000 0.43373 0.42761 1.64531 D2 -2.18464 0.00302 0.00000 0.13281 0.13891 -2.04574 D3 -2.15927 0.00090 0.00000 0.43831 0.43222 -1.72705 D4 0.72158 -0.00230 0.00000 0.13740 0.14352 0.86509 D5 2.63497 0.00237 0.00000 0.00450 0.00455 2.63952 D6 -1.56717 0.00267 0.00000 0.01225 0.01223 -1.55494 D7 0.52061 0.00288 0.00000 0.02118 0.02117 0.54178 D8 -0.73463 -0.00286 0.00000 0.00700 0.00703 -0.72760 D9 1.34642 -0.00256 0.00000 0.01475 0.01471 1.36113 D10 -2.84899 -0.00235 0.00000 0.02368 0.02366 -2.82534 D11 1.31309 0.00306 0.00000 0.26757 0.26651 1.57960 D12 -1.80635 -0.00192 0.00000 0.06848 0.06952 -1.73683 D13 -2.05855 -0.00237 0.00000 0.27125 0.27021 -1.78834 D14 1.10519 -0.00734 0.00000 0.07216 0.07323 1.17841 D15 2.64812 0.00259 0.00000 -0.04581 -0.04578 2.60234 D16 -1.54987 0.00281 0.00000 -0.03841 -0.03841 -1.58828 D17 0.53352 0.00296 0.00000 -0.02577 -0.02577 0.50775 D18 -0.71687 -0.00301 0.00000 -0.04622 -0.04621 -0.76307 D19 1.36833 -0.00278 0.00000 -0.03882 -0.03884 1.32950 D20 -2.83146 -0.00263 0.00000 -0.02618 -0.02620 -2.85766 D21 0.24913 -0.01047 0.00000 -0.22745 -0.22839 0.02074 D22 -2.62107 -0.00525 0.00000 0.09943 0.09964 -2.52144 D23 -2.91638 -0.00523 0.00000 -0.01277 -0.01297 -2.92935 D24 0.49660 0.00000 0.00000 0.31412 0.31506 0.81166 Item Value Threshold Converged? Maximum Force 0.061775 0.000450 NO RMS Force 0.013848 0.000300 NO Maximum Displacement 0.668661 0.001800 NO RMS Displacement 0.217298 0.001200 NO Predicted change in Energy=-8.905113D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.794868 -0.134000 -0.607130 2 6 0 -0.790211 -0.137478 0.526808 3 6 0 -0.548004 1.312149 0.315836 4 6 0 0.552572 1.327569 -0.446225 5 1 0 0.413253 -0.669932 -1.468392 6 1 0 -0.347786 -0.638430 1.383945 7 1 0 -1.237898 2.093652 0.582665 8 1 0 1.361665 2.036448 -0.428435 9 6 0 -1.853277 -0.848186 -0.246128 10 1 0 -1.592975 -1.901181 -0.420389 11 1 0 -2.817820 -0.837321 0.282968 12 1 0 -2.021966 -0.391837 -1.231839 13 6 0 1.813021 -0.804955 0.262599 14 1 0 1.564267 -1.862045 0.428901 15 1 0 2.817345 -0.778638 -0.185763 16 1 0 1.892798 -0.331148 1.250637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.948924 0.000000 3 C 2.178651 1.484787 0.000000 4 C 1.490229 2.212741 1.338746 0.000000 5 H 1.083801 2.390116 2.834807 2.248165 0.000000 6 H 2.350423 1.086912 2.232868 2.832899 2.952287 7 H 3.241942 2.276288 1.076057 2.202563 3.817137 8 H 2.250342 3.204531 2.173795 1.075852 3.050490 9 C 2.766416 1.494203 2.585844 3.249932 2.581252 10 H 2.976507 2.156910 3.458248 3.876708 2.576672 11 H 3.786615 2.158804 3.126238 4.071611 3.679010 12 H 2.896773 2.162118 2.733391 3.194024 2.462435 13 C 1.497746 2.700398 3.171656 2.576591 2.230226 14 H 2.156727 2.920152 3.814443 3.458758 2.519064 15 H 2.164145 3.732735 3.993566 3.103731 2.727015 16 H 2.166936 2.785673 3.087359 2.725231 3.113992 6 7 8 9 10 6 H 0.000000 7 H 2.983055 0.000000 8 H 3.655396 2.789861 0.000000 9 C 2.228820 3.117692 4.323217 0.000000 10 H 2.529952 4.134113 4.922894 1.098601 0.000000 11 H 2.711600 3.343138 5.121791 1.100184 1.768264 12 H 3.115447 3.175664 4.241578 1.099243 1.766523 13 C 2.440131 4.220482 2.958855 3.701677 3.642663 14 H 2.462782 4.850084 3.996789 3.628110 3.269710 15 H 3.535774 5.028472 3.178460 4.671530 4.556981 16 H 2.265483 4.015856 2.950745 4.067028 4.172283 11 12 13 14 15 11 H 0.000000 12 H 1.768186 0.000000 13 C 4.630999 4.136560 0.000000 14 H 4.502671 4.216709 1.098624 0.000000 15 H 5.654931 4.966167 1.100176 1.766857 0.000000 16 H 4.835547 4.635919 1.098670 1.768284 1.765865 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 0.790709 -0.174820 -0.590891 2 6 0 -0.791076 -0.140047 0.547112 3 6 0 -0.495741 1.303186 0.361509 4 6 0 0.603081 1.291580 -0.403146 5 1 0 0.387723 -0.680651 -1.460582 6 1 0 -0.365760 -0.672398 1.393922 7 1 0 -1.155645 2.104759 0.644185 8 1 0 1.437927 1.969585 -0.374851 9 6 0 -1.881339 -0.796869 -0.235546 10 1 0 -1.660603 -1.855468 -0.429368 11 1 0 -2.843727 -0.759839 0.296283 12 1 0 -2.035024 -0.316900 -1.212453 13 6 0 1.785080 -0.898570 0.263892 14 1 0 1.497660 -1.948551 0.411890 15 1 0 2.788766 -0.901377 -0.186657 16 1 0 1.884395 -0.445921 1.260046 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1867857 3.2279996 2.3833558 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 143.9207089223 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999685 -0.013451 -0.002244 0.021054 Ang= -2.87 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.838887767904E-01 A.U. after 15 cycles NFock= 14 Conv=0.78D-08 -V/T= 1.0040 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 -0.055547224 -0.014783846 0.043955478 2 6 0.052758462 -0.012934791 -0.052284142 3 6 -0.028017241 0.011829942 -0.001563127 4 6 0.031326798 -0.003872303 0.024875848 5 1 0.009933215 0.004425808 -0.005693686 6 1 -0.012247279 0.004898468 0.006980646 7 1 0.003219485 -0.000516469 0.003936586 8 1 -0.005729464 0.006625879 -0.017985970 9 6 -0.008445692 0.001438842 0.008127917 10 1 0.000200533 0.000537750 0.000956442 11 1 0.000264872 0.000158152 -0.000303673 12 1 -0.000276998 0.000462815 0.000848190 13 6 0.012142070 0.000698748 -0.010339572 14 1 0.000119583 0.000377714 -0.000870115 15 1 -0.000334633 0.000164862 0.000048022 16 1 0.000633514 0.000488430 -0.000688845 ------------------------------------------------------------------- Cartesian Forces: Max 0.055547224 RMS 0.017477194 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.066906329 RMS 0.015188634 Search for a saddle point. Step number 5 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.13892 0.00070 0.00075 0.00247 0.00943 Eigenvalues --- 0.01755 0.02490 0.04585 0.04595 0.04604 Eigenvalues --- 0.04616 0.05171 0.07487 0.08530 0.08977 Eigenvalues --- 0.09220 0.10778 0.10813 0.11358 0.11377 Eigenvalues --- 0.12099 0.12223 0.12987 0.13076 0.15170 Eigenvalues --- 0.17340 0.25742 0.26015 0.26049 0.26147 Eigenvalues --- 0.26151 0.27001 0.27092 0.28023 0.28119 Eigenvalues --- 0.28507 0.31601 0.42021 0.42463 0.51886 Eigenvalues --- 0.60212 0.97981 Eigenvectors required to have negative eigenvalues: D2 D11 A7 A10 D12 1 0.37258 0.30033 -0.27359 -0.23130 0.23063 D1 D20 D19 D5 D6 1 0.21476 -0.18315 -0.17769 0.17668 0.17576 RFO step: Lambda0=3.161175268D-02 Lambda=-2.16803675D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10258614 RMS(Int)= 0.01633147 Iteration 2 RMS(Cart)= 0.02817377 RMS(Int)= 0.00096314 Iteration 3 RMS(Cart)= 0.00049299 RMS(Int)= 0.00086896 Iteration 4 RMS(Cart)= 0.00000022 RMS(Int)= 0.00086896 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81612 0.00024 0.00000 -0.03693 -0.03693 2.77920 R2 2.04809 -0.00116 0.00000 -0.00021 -0.00021 2.04788 R3 2.83033 0.00088 0.00000 -0.01315 -0.01315 2.81718 R4 2.80584 -0.00502 0.00000 -0.04075 -0.04075 2.76509 R5 2.05397 -0.00174 0.00000 -0.00313 -0.00313 2.05084 R6 2.82364 -0.00034 0.00000 -0.01220 -0.01220 2.81143 R7 2.52986 -0.02515 0.00000 0.01301 0.01301 2.54288 R8 2.03345 -0.00146 0.00000 0.00246 0.00246 2.03592 R9 2.03307 -0.00024 0.00000 0.00632 0.00632 2.03939 R10 2.07605 -0.00062 0.00000 -0.00006 -0.00006 2.07599 R11 2.07905 -0.00038 0.00000 0.00203 0.00203 2.08108 R12 2.07727 -0.00053 0.00000 0.00033 0.00033 2.07760 R13 2.07610 -0.00052 0.00000 0.00042 0.00042 2.07651 R14 2.07903 -0.00032 0.00000 0.00210 0.00210 2.08113 R15 2.07619 -0.00036 0.00000 0.00014 0.00014 2.07633 A1 2.11010 -0.00211 0.00000 -0.00069 -0.00288 2.10722 A2 2.07966 0.00316 0.00000 0.02509 0.02291 2.10257 A3 2.07065 -0.00363 0.00000 -0.00013 -0.00232 2.06833 A4 2.08936 -0.00058 0.00000 -0.00242 -0.00495 2.08441 A5 2.10242 0.00107 0.00000 0.02229 0.01978 2.12221 A6 2.06953 -0.00274 0.00000 0.00565 0.00316 2.07269 A7 1.79900 -0.06691 0.00000 0.03261 0.03060 1.82960 A8 2.17639 0.03141 0.00000 0.00163 -0.00034 2.17605 A9 2.29143 0.03417 0.00000 -0.01442 -0.01648 2.27495 A10 1.75568 -0.06221 0.00000 0.04179 0.04178 1.79746 A11 2.12438 0.02643 0.00000 -0.04040 -0.04056 2.08382 A12 2.23500 0.03644 0.00000 0.00491 0.00511 2.24011 A13 1.94914 -0.00083 0.00000 0.00198 0.00198 1.95111 A14 1.95010 0.00008 0.00000 -0.00079 -0.00079 1.94931 A15 1.95582 -0.00017 0.00000 0.00043 0.00042 1.95624 A16 1.86866 0.00022 0.00000 -0.00250 -0.00250 1.86616 A17 1.86715 0.00099 0.00000 0.00398 0.00398 1.87113 A18 1.86775 -0.00021 0.00000 -0.00324 -0.00324 1.86451 A19 1.94445 -0.00039 0.00000 0.00252 0.00251 1.94696 A20 1.95325 -0.00042 0.00000 -0.00441 -0.00441 1.94884 A21 1.95885 0.00019 0.00000 0.00377 0.00376 1.96261 A22 1.86649 0.00011 0.00000 -0.00309 -0.00309 1.86340 A23 1.87053 0.00082 0.00000 0.00194 0.00192 1.87245 A24 1.86492 -0.00025 0.00000 -0.00091 -0.00091 1.86401 D1 1.64531 -0.00359 0.00000 -0.30601 -0.30581 1.33950 D2 -2.04574 0.00564 0.00000 -0.29020 -0.29043 -2.33617 D3 -1.72705 -0.01688 0.00000 -0.18485 -0.18462 -1.91167 D4 0.86509 -0.00766 0.00000 -0.16904 -0.16924 0.69585 D5 2.63952 0.00678 0.00000 -0.06230 -0.06235 2.57717 D6 -1.55494 0.00637 0.00000 -0.06751 -0.06756 -1.62250 D7 0.54178 0.00588 0.00000 -0.06915 -0.06921 0.47256 D8 -0.72760 -0.00603 0.00000 0.05594 0.05600 -0.67160 D9 1.36113 -0.00645 0.00000 0.05073 0.05079 1.41192 D10 -2.82534 -0.00694 0.00000 0.04909 0.04914 -2.77620 D11 1.57960 0.00714 0.00000 -0.24689 -0.24722 1.33238 D12 -1.73683 0.00220 0.00000 -0.14342 -0.14280 -1.87964 D13 -1.78834 -0.00468 0.00000 -0.11606 -0.11668 -1.90502 D14 1.17841 -0.00962 0.00000 -0.01259 -0.01227 1.16615 D15 2.60234 0.00598 0.00000 -0.03674 -0.03690 2.56543 D16 -1.58828 0.00574 0.00000 -0.03911 -0.03928 -1.62756 D17 0.50775 0.00540 0.00000 -0.04353 -0.04369 0.46405 D18 -0.76307 -0.00544 0.00000 0.09156 0.09173 -0.67134 D19 1.32950 -0.00567 0.00000 0.08919 0.08935 1.41885 D20 -2.85766 -0.00601 0.00000 0.08477 0.08494 -2.77272 D21 0.02074 -0.01038 0.00000 0.08782 0.08764 0.10838 D22 -2.52144 -0.01234 0.00000 0.08985 0.08930 -2.43214 D23 -2.92935 -0.00336 0.00000 -0.02843 -0.02787 -2.95722 D24 0.81166 -0.00532 0.00000 -0.02639 -0.02621 0.78545 Item Value Threshold Converged? Maximum Force 0.066906 0.000450 NO RMS Force 0.015189 0.000300 NO Maximum Displacement 0.395710 0.001800 NO RMS Displacement 0.120646 0.001200 NO Predicted change in Energy= 5.444335D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.866705 -0.122862 -0.558497 2 6 0 -0.894765 -0.108475 0.502711 3 6 0 -0.613432 1.303299 0.240487 4 6 0 0.587883 1.308233 -0.365767 5 1 0 0.377035 -0.681127 -1.347768 6 1 0 -0.390101 -0.609408 1.322564 7 1 0 -1.294757 2.112396 0.445092 8 1 0 1.409147 1.992822 -0.219035 9 6 0 -1.944863 -0.846729 -0.249398 10 1 0 -1.678188 -1.902896 -0.391698 11 1 0 -2.911706 -0.828410 0.277527 12 1 0 -2.117759 -0.417697 -1.246773 13 6 0 1.930230 -0.799667 0.237300 14 1 0 1.678513 -1.850664 0.436047 15 1 0 2.896226 -0.798910 -0.291555 16 1 0 2.099683 -0.315238 1.208824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.056489 0.000000 3 C 2.205247 1.463221 0.000000 4 C 1.470687 2.227008 1.345632 0.000000 5 H 1.083691 2.317257 2.727916 2.228528 0.000000 6 H 2.314018 1.085255 2.208895 2.735738 2.779265 7 H 3.267337 2.257340 1.077361 2.201932 3.716586 8 H 2.210338 3.200684 2.185732 1.079197 3.080470 9 C 2.919664 1.487747 2.575911 3.327493 2.573917 10 H 3.110117 2.152595 3.437012 3.930280 2.575021 11 H 3.933589 2.153384 3.134903 4.150445 3.671389 12 H 3.076959 2.156855 2.727044 3.327988 2.510695 13 C 1.490786 2.920408 3.300407 2.570764 2.222365 14 H 2.152546 3.108284 3.903683 3.436716 2.498732 15 H 2.155749 3.934358 4.125536 3.126341 2.734188 16 H 2.163486 3.083516 3.304290 2.720393 3.104442 6 7 8 9 10 6 H 0.000000 7 H 2.999430 0.000000 8 H 3.519293 2.786837 0.000000 9 C 2.223661 3.108275 4.394696 0.000000 10 H 2.504191 4.119443 4.973738 1.098569 0.000000 11 H 2.738348 3.360200 5.184177 1.101259 1.767469 12 H 3.102103 3.152953 4.393849 1.099418 1.769235 13 C 2.568644 4.350153 2.877110 3.905820 3.825367 14 H 2.570174 4.954419 3.908206 3.821855 3.457649 15 H 3.666229 5.155841 3.163927 4.841509 4.706812 16 H 2.509681 4.242514 2.800493 4.332118 4.399391 11 12 13 14 15 11 H 0.000000 12 H 1.767068 0.000000 13 C 4.842188 4.328346 0.000000 14 H 4.705342 4.392830 1.098844 0.000000 15 H 5.835820 5.118379 1.101289 1.765904 0.000000 16 H 5.122956 4.881319 1.098747 1.769775 1.766226 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 0.865513 -0.161324 -0.547205 2 6 0 -0.883884 -0.117687 0.533006 3 6 0 -0.580132 1.289385 0.270518 4 6 0 0.614479 1.274116 -0.348674 5 1 0 0.357442 -0.709036 -1.332228 6 1 0 -0.379477 -0.629335 1.346375 7 1 0 -1.244602 2.110108 0.484058 8 1 0 1.449414 1.943576 -0.209488 9 6 0 -1.955085 -0.835406 -0.209151 10 1 0 -1.708933 -1.895869 -0.356391 11 1 0 -2.915712 -0.800914 0.328228 12 1 0 -2.130997 -0.401205 -1.203759 13 6 0 1.925246 -0.858768 0.235725 14 1 0 1.656887 -1.905516 0.435125 15 1 0 2.885348 -0.874168 -0.303537 16 1 0 2.113811 -0.379540 1.206307 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4337232 2.9580527 2.2143366 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 142.8334681245 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999919 0.007584 0.000233 -0.010253 Ang= 1.46 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953672833991E-01 A.U. after 15 cycles NFock= 14 Conv=0.72D-08 -V/T= 1.0045 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 -0.050342253 -0.011685462 0.030053226 2 6 0.048078294 -0.014323852 -0.037993270 3 6 -0.022784038 0.015148229 0.001651568 4 6 0.030461524 -0.007814622 0.025229470 5 1 0.010804700 0.003223695 -0.009032941 6 1 -0.010124751 0.003293596 0.007571629 7 1 0.000576995 -0.001314713 -0.000767351 8 1 -0.005106579 0.008709917 -0.016156467 9 6 -0.008048399 0.001513622 0.007275642 10 1 0.000107166 0.000430138 0.000685783 11 1 0.000254930 0.000151331 -0.000270935 12 1 -0.000143701 0.000371550 0.000625416 13 6 0.006827048 0.001265219 -0.007837086 14 1 -0.000073593 0.000454762 -0.000517189 15 1 -0.000386021 0.000281980 0.000088218 16 1 -0.000101324 0.000294610 -0.000605713 ------------------------------------------------------------------- Cartesian Forces: Max 0.050342253 RMS 0.015061200 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.050629537 RMS 0.011626442 Search for a saddle point. Step number 6 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.05926 -0.00709 0.00079 0.00082 0.01403 Eigenvalues --- 0.02446 0.02667 0.04585 0.04595 0.04605 Eigenvalues --- 0.04615 0.05067 0.07752 0.08556 0.08648 Eigenvalues --- 0.09001 0.10767 0.10800 0.11356 0.11373 Eigenvalues --- 0.12098 0.12217 0.12985 0.13071 0.15135 Eigenvalues --- 0.17369 0.26015 0.26017 0.26147 0.26151 Eigenvalues --- 0.26246 0.27001 0.27090 0.28034 0.28118 Eigenvalues --- 0.28506 0.33234 0.42416 0.42541 0.51891 Eigenvalues --- 0.63207 1.18091 Eigenvectors required to have negative eigenvalues: D24 D4 D11 D23 D14 1 -0.47287 0.34976 -0.27292 -0.24792 0.23810 D22 D5 D3 D6 A10 1 -0.22561 -0.18206 0.17765 -0.17431 0.17085 RFO step: Lambda0=1.435836163D-02 Lambda=-3.35331521D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09690373 RMS(Int)= 0.07284156 Iteration 2 RMS(Cart)= 0.04074167 RMS(Int)= 0.02089551 Iteration 3 RMS(Cart)= 0.01489396 RMS(Int)= 0.00614563 Iteration 4 RMS(Cart)= 0.00094581 RMS(Int)= 0.00612910 Iteration 5 RMS(Cart)= 0.00000520 RMS(Int)= 0.00612910 Iteration 6 RMS(Cart)= 0.00000008 RMS(Int)= 0.00612910 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77920 -0.00190 0.00000 0.03348 0.03348 2.81268 R2 2.04788 0.00004 0.00000 0.00012 0.00012 2.04800 R3 2.81718 -0.00131 0.00000 0.00620 0.00620 2.82338 R4 2.76509 -0.00149 0.00000 0.03286 0.03286 2.79794 R5 2.05084 -0.00051 0.00000 0.00137 0.00137 2.05220 R6 2.81143 0.00010 0.00000 0.00383 0.00383 2.81526 R7 2.54288 -0.01665 0.00000 -0.02302 -0.02302 2.51986 R8 2.03592 -0.00150 0.00000 -0.00576 -0.00576 2.03016 R9 2.03939 -0.00056 0.00000 -0.01148 -0.01148 2.02791 R10 2.07599 -0.00048 0.00000 0.00033 0.00033 2.07632 R11 2.08108 -0.00035 0.00000 -0.00071 -0.00071 2.08037 R12 2.07760 -0.00040 0.00000 0.00004 0.00004 2.07763 R13 2.07651 -0.00051 0.00000 0.00016 0.00016 2.07668 R14 2.08113 -0.00038 0.00000 -0.00096 -0.00096 2.08017 R15 2.07633 -0.00042 0.00000 0.00045 0.00045 2.07678 A1 2.10722 -0.00002 0.00000 -0.01313 -0.01485 2.09237 A2 2.10257 0.00113 0.00000 -0.00798 -0.00978 2.09280 A3 2.06833 -0.00210 0.00000 0.01065 0.00872 2.07705 A4 2.08441 0.00044 0.00000 -0.00223 -0.00460 2.07981 A5 2.12221 0.00080 0.00000 -0.01823 -0.02062 2.10159 A6 2.07269 -0.00207 0.00000 0.00996 0.00748 2.08017 A7 1.82960 -0.05063 0.00000 -0.05335 -0.05806 1.77154 A8 2.17605 0.02486 0.00000 0.03445 0.02974 2.20578 A9 2.27495 0.02555 0.00000 0.03097 0.02624 2.30119 A10 1.79746 -0.04892 0.00000 0.00721 -0.02006 1.77739 A11 2.08382 0.02711 0.00000 0.10204 0.07418 2.15801 A12 2.24011 0.02373 0.00000 0.11871 0.09204 2.33215 A13 1.95111 -0.00054 0.00000 0.00027 0.00027 1.95138 A14 1.94931 0.00005 0.00000 -0.00296 -0.00296 1.94635 A15 1.95624 -0.00022 0.00000 0.00105 0.00105 1.95729 A16 1.86616 0.00016 0.00000 0.00321 0.00321 1.86937 A17 1.87113 0.00074 0.00000 -0.00308 -0.00308 1.86805 A18 1.86451 -0.00013 0.00000 0.00165 0.00165 1.86616 A19 1.94696 -0.00028 0.00000 0.00000 0.00000 1.94696 A20 1.94884 -0.00026 0.00000 -0.00105 -0.00105 1.94779 A21 1.96261 -0.00042 0.00000 -0.00068 -0.00068 1.96193 A22 1.86340 0.00028 0.00000 0.00399 0.00399 1.86739 A23 1.87245 0.00062 0.00000 -0.00264 -0.00264 1.86981 A24 1.86401 0.00014 0.00000 0.00058 0.00058 1.86459 D1 1.33950 0.00110 0.00000 0.13381 0.13419 1.47369 D2 -2.33617 0.00905 0.00000 0.50344 0.50203 -1.83414 D3 -1.91167 -0.00968 0.00000 0.02164 0.02305 -1.88861 D4 0.69585 -0.00172 0.00000 0.39128 0.39090 1.08675 D5 2.57717 0.00535 0.00000 0.02889 0.02912 2.60629 D6 -1.62250 0.00534 0.00000 0.03325 0.03348 -1.58902 D7 0.47256 0.00505 0.00000 0.03277 0.03300 0.50557 D8 -0.67160 -0.00507 0.00000 -0.08225 -0.08248 -0.75408 D9 1.41192 -0.00508 0.00000 -0.07790 -0.07813 1.33380 D10 -2.77620 -0.00537 0.00000 -0.07837 -0.07860 -2.85480 D11 1.33238 0.00524 0.00000 0.13657 0.13641 1.46879 D12 -1.87964 0.00290 0.00000 0.30126 0.30072 -1.57891 D13 -1.90502 -0.00512 0.00000 0.00802 0.00856 -1.89646 D14 1.16615 -0.00746 0.00000 0.17271 0.17288 1.33903 D15 2.56543 0.00528 0.00000 0.06728 0.06736 2.63279 D16 -1.62756 0.00515 0.00000 0.06953 0.06961 -1.55795 D17 0.46405 0.00487 0.00000 0.07031 0.07039 0.53444 D18 -0.67134 -0.00487 0.00000 -0.06107 -0.06115 -0.73250 D19 1.41885 -0.00500 0.00000 -0.05882 -0.05890 1.35995 D20 -2.77272 -0.00529 0.00000 -0.05804 -0.05812 -2.83084 D21 0.10838 -0.00024 0.00000 -0.02884 -0.02587 0.08251 D22 -2.43214 -0.00706 0.00000 -0.43243 -0.43548 -2.86763 D23 -2.95722 0.00263 0.00000 -0.20642 -0.20336 3.12260 D24 0.78545 -0.00418 0.00000 -0.61001 -0.61298 0.17246 Item Value Threshold Converged? Maximum Force 0.050630 0.000450 NO RMS Force 0.011626 0.000300 NO Maximum Displacement 0.622827 0.001800 NO RMS Displacement 0.117164 0.001200 NO Predicted change in Energy=-2.530378D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.813793 -0.139641 -0.528887 2 6 0 -0.830912 -0.129872 0.495629 3 6 0 -0.605736 1.318607 0.287290 4 6 0 0.567526 1.316860 -0.346386 5 1 0 0.380189 -0.658651 -1.375730 6 1 0 -0.379934 -0.617345 1.354894 7 1 0 -1.216866 2.118861 0.661806 8 1 0 1.300860 2.073771 -0.548620 9 6 0 -1.879700 -0.849296 -0.280188 10 1 0 -1.623275 -1.907202 -0.429575 11 1 0 -2.852737 -0.821419 0.233978 12 1 0 -2.031753 -0.410951 -1.276930 13 6 0 1.871167 -0.822950 0.275654 14 1 0 1.616115 -1.874531 0.467415 15 1 0 2.842194 -0.816805 -0.242790 16 1 0 2.028920 -0.344770 1.252500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.937726 0.000000 3 C 2.192646 1.480609 0.000000 4 C 1.488405 2.181205 1.333451 0.000000 5 H 1.083756 2.290929 2.765363 2.235461 0.000000 6 H 2.280749 1.085978 2.222314 2.744665 2.834749 7 H 3.262232 2.287657 1.074313 2.200843 3.796934 8 H 2.266454 3.238974 2.214526 1.073122 2.999645 9 C 2.796492 1.489771 2.577755 3.268873 2.518662 10 H 3.012215 2.154702 3.457618 3.898860 2.543218 11 H 3.806603 2.152783 3.103477 4.075200 3.615171 12 H 2.954710 2.159396 2.733438 3.256915 2.426641 13 C 1.494067 2.798210 3.274363 2.581706 2.230936 14 H 2.155500 3.005424 3.894252 3.456413 2.530427 15 H 2.157501 3.809049 4.090133 3.120477 2.714781 16 H 2.166091 2.966088 3.261881 2.730041 3.118401 6 7 8 9 10 6 H 0.000000 7 H 2.944087 0.000000 8 H 3.700073 2.793941 0.000000 9 C 2.230828 3.183812 4.328087 0.000000 10 H 2.528627 4.191117 4.940939 1.098743 0.000000 11 H 2.722655 3.391808 5.123178 1.100883 1.769407 12 H 3.114098 3.289785 4.220259 1.099437 1.767380 13 C 2.504894 4.282443 3.065236 3.791920 3.726134 14 H 2.520387 4.900076 4.089107 3.718971 3.361444 15 H 3.602012 5.090422 3.290087 4.722154 4.600464 16 H 2.426388 4.117466 3.102168 4.228592 4.313826 11 12 13 14 15 11 H 0.000000 12 H 1.767864 0.000000 13 C 4.724088 4.220551 0.000000 14 H 4.597192 4.300204 1.098929 0.000000 15 H 5.714855 4.998953 1.100779 1.768176 0.000000 16 H 5.009506 4.784503 1.098986 1.768314 1.766387 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 0.807668 -0.166586 -0.536279 2 6 0 -0.813732 -0.142170 0.524499 3 6 0 -0.581218 1.304190 0.309600 4 6 0 0.577621 1.292084 -0.349975 5 1 0 0.351061 -0.682752 -1.372705 6 1 0 -0.347839 -0.632585 1.374079 7 1 0 -1.177208 2.109852 0.696706 8 1 0 1.312542 2.042673 -0.569287 9 6 0 -1.885436 -0.853554 -0.227033 10 1 0 -1.641189 -1.913697 -0.380901 11 1 0 -2.846544 -0.817098 0.308585 12 1 0 -2.055951 -0.414883 -1.220640 13 6 0 1.876944 -0.857931 0.245340 14 1 0 1.617490 -1.907173 0.443888 15 1 0 2.836230 -0.860353 -0.294548 16 1 0 2.060327 -0.380176 1.217909 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2681920 3.1358685 2.3028778 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 143.5273025377 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.001893 -0.002976 -0.004477 Ang= -0.65 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.742260749038E-01 A.U. after 15 cycles NFock= 14 Conv=0.30D-08 -V/T= 1.0035 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 -0.058387822 -0.011481545 0.038260969 2 6 0.055444320 -0.015720470 -0.039413470 3 6 -0.012086289 0.013598691 0.015600393 4 6 0.024020975 0.004243271 -0.004556086 5 1 0.013880010 0.003184515 -0.010174108 6 1 -0.014357240 0.003204753 0.009952875 7 1 -0.002001190 -0.001813176 -0.003824085 8 1 -0.004218183 0.001724242 -0.004267970 9 6 -0.008612959 -0.000280767 0.006044190 10 1 -0.000057128 0.000439699 0.000810152 11 1 0.000405773 0.000121850 -0.000372742 12 1 -0.000280841 0.000469223 0.000744875 13 6 0.006934248 0.001035570 -0.007327100 14 1 0.000025695 0.000527451 -0.000754131 15 1 -0.000635902 0.000279175 0.000133537 16 1 -0.000073466 0.000467517 -0.000857300 ------------------------------------------------------------------- Cartesian Forces: Max 0.058387822 RMS 0.015791792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.058307585 RMS 0.013187193 Search for a saddle point. Step number 7 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.05110 0.00034 0.00079 0.00129 0.01469 Eigenvalues --- 0.02343 0.02510 0.04585 0.04595 0.04604 Eigenvalues --- 0.04614 0.05072 0.08585 0.08719 0.08878 Eigenvalues --- 0.09250 0.10778 0.10811 0.11360 0.11375 Eigenvalues --- 0.12098 0.12223 0.12992 0.13080 0.15158 Eigenvalues --- 0.17443 0.26015 0.26016 0.26147 0.26151 Eigenvalues --- 0.26234 0.27002 0.27092 0.28036 0.28119 Eigenvalues --- 0.28508 0.33221 0.42435 0.42554 0.51919 Eigenvalues --- 0.63231 1.18269 Eigenvectors required to have negative eigenvalues: D11 D1 D12 D2 D5 1 0.39550 0.26315 0.23049 0.22561 0.20855 D20 D6 D24 D19 D18 1 -0.20263 0.20238 0.19822 -0.19703 -0.19422 RFO step: Lambda0=3.257864865D-02 Lambda=-1.80927757D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08099509 RMS(Int)= 0.03107787 Iteration 2 RMS(Cart)= 0.03071981 RMS(Int)= 0.00534869 Iteration 3 RMS(Cart)= 0.00244075 RMS(Int)= 0.00528664 Iteration 4 RMS(Cart)= 0.00001573 RMS(Int)= 0.00528664 Iteration 5 RMS(Cart)= 0.00000020 RMS(Int)= 0.00528664 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81268 -0.00284 0.00000 -0.03132 -0.03132 2.78136 R2 2.04800 0.00087 0.00000 -0.00407 -0.00407 2.04393 R3 2.82338 -0.00137 0.00000 -0.01450 -0.01450 2.80888 R4 2.79794 0.00343 0.00000 -0.01574 -0.01574 2.78220 R5 2.05220 0.00047 0.00000 -0.00004 -0.00004 2.05216 R6 2.81526 0.00189 0.00000 -0.01330 -0.01330 2.80196 R7 2.51986 -0.02121 0.00000 0.00499 0.00499 2.52485 R8 2.03016 -0.00155 0.00000 0.00262 0.00262 2.03278 R9 2.02791 -0.00086 0.00000 0.00253 0.00253 2.03043 R10 2.07632 -0.00055 0.00000 0.00017 0.00017 2.07650 R11 2.08037 -0.00053 0.00000 0.00201 0.00201 2.08238 R12 2.07763 -0.00045 0.00000 0.00095 0.00095 2.07858 R13 2.07668 -0.00064 0.00000 0.00050 0.00050 2.07718 R14 2.08017 -0.00062 0.00000 0.00103 0.00103 2.08120 R15 2.07678 -0.00057 0.00000 0.00100 0.00100 2.07779 A1 2.09237 0.00094 0.00000 0.02031 0.01291 2.10528 A2 2.09280 0.00016 0.00000 0.00192 -0.00548 2.08732 A3 2.07705 -0.00333 0.00000 0.02093 0.01353 2.09058 A4 2.07981 0.00106 0.00000 0.00242 -0.00259 2.07722 A5 2.10159 0.00050 0.00000 0.01572 0.01073 2.11232 A6 2.08017 -0.00382 0.00000 0.01780 0.01282 2.09299 A7 1.77154 -0.05540 0.00000 0.00943 -0.00190 1.76964 A8 2.20578 0.02660 0.00000 -0.00152 -0.01392 2.19187 A9 2.30119 0.02900 0.00000 -0.03314 -0.04362 2.25756 A10 1.77739 -0.05831 0.00000 0.01773 0.00570 1.78309 A11 2.15801 0.03169 0.00000 0.09764 0.08426 2.24227 A12 2.33215 0.02674 0.00000 -0.06782 -0.07849 2.25366 A13 1.95138 -0.00040 0.00000 0.00541 0.00541 1.95679 A14 1.94635 0.00001 0.00000 -0.00110 -0.00110 1.94525 A15 1.95729 -0.00022 0.00000 -0.00066 -0.00067 1.95663 A16 1.86937 0.00005 0.00000 -0.00256 -0.00256 1.86681 A17 1.86805 0.00082 0.00000 0.00112 0.00111 1.86916 A18 1.86616 -0.00021 0.00000 -0.00254 -0.00254 1.86362 A19 1.94696 -0.00026 0.00000 0.00068 0.00067 1.94763 A20 1.94779 -0.00038 0.00000 0.00665 0.00664 1.95443 A21 1.96193 -0.00057 0.00000 -0.00427 -0.00427 1.95766 A22 1.86739 0.00025 0.00000 -0.00081 -0.00082 1.86657 A23 1.86981 0.00087 0.00000 -0.00276 -0.00277 1.86703 A24 1.86459 0.00019 0.00000 0.00031 0.00031 1.86490 D1 1.47369 0.00598 0.00000 -0.20346 -0.21229 1.26139 D2 -1.83414 0.00804 0.00000 0.03681 0.04569 -1.78845 D3 -1.88861 -0.00602 0.00000 0.02314 0.01426 -1.87435 D4 1.08675 -0.00395 0.00000 0.26341 0.27224 1.35899 D5 2.60629 0.00592 0.00000 -0.13927 -0.13927 2.46702 D6 -1.58902 0.00580 0.00000 -0.13531 -0.13531 -1.72433 D7 0.50557 0.00539 0.00000 -0.13320 -0.13321 0.37236 D8 -0.75408 -0.00543 0.00000 0.08530 0.08530 -0.66878 D9 1.33380 -0.00555 0.00000 0.08925 0.08926 1.42306 D10 -2.85480 -0.00596 0.00000 0.09136 0.09136 -2.76344 D11 1.46879 0.00862 0.00000 -0.30311 -0.30330 1.16549 D12 -1.57891 0.00585 0.00000 -0.04861 -0.04752 -1.62643 D13 -1.89646 -0.00337 0.00000 -0.11759 -0.11869 -2.01515 D14 1.33903 -0.00614 0.00000 0.13690 0.13709 1.47612 D15 2.63279 0.00598 0.00000 -0.03643 -0.03678 2.59601 D16 -1.55795 0.00577 0.00000 -0.03674 -0.03710 -1.59505 D17 0.53444 0.00536 0.00000 -0.04121 -0.04156 0.49288 D18 -0.73250 -0.00540 0.00000 0.14717 0.14753 -0.58497 D19 1.35995 -0.00560 0.00000 0.14685 0.14721 1.50715 D20 -2.83084 -0.00602 0.00000 0.14239 0.14274 -2.68810 D21 0.08251 0.00026 0.00000 0.12331 0.11136 0.19387 D22 -2.86763 -0.00127 0.00000 -0.17938 -0.17270 -3.04032 D23 3.12260 0.00261 0.00000 -0.14904 -0.15572 2.96688 D24 0.17246 0.00107 0.00000 -0.45173 -0.43978 -0.26731 Item Value Threshold Converged? Maximum Force 0.058308 0.000450 NO RMS Force 0.013187 0.000300 NO Maximum Displacement 0.337747 0.001800 NO RMS Displacement 0.097141 0.001200 NO Predicted change in Energy= 1.116424D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.860057 -0.090750 -0.561418 2 6 0 -0.811795 -0.117272 0.455524 3 6 0 -0.614177 1.322447 0.219387 4 6 0 0.614563 1.337654 -0.305122 5 1 0 0.348205 -0.602185 -1.365346 6 1 0 -0.201207 -0.617402 1.201415 7 1 0 -1.162155 2.115956 0.696040 8 1 0 1.230805 2.178839 -0.564189 9 6 0 -1.859120 -0.874296 -0.271467 10 1 0 -1.571874 -1.921713 -0.438339 11 1 0 -2.808789 -0.886535 0.287345 12 1 0 -2.076446 -0.437621 -1.257343 13 6 0 1.815263 -0.837281 0.298605 14 1 0 1.460541 -1.856616 0.506835 15 1 0 2.806378 -0.932183 -0.172137 16 1 0 1.969602 -0.346375 1.270268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.957030 0.000000 3 C 2.186355 1.472279 0.000000 4 C 1.471833 2.174831 1.336093 0.000000 5 H 1.081600 2.212760 2.672408 2.226656 0.000000 6 H 2.123964 1.085956 2.213129 2.599496 2.624947 7 H 3.246551 2.273304 1.075701 2.182844 3.730789 8 H 2.299673 3.237925 2.179761 1.074459 3.025711 9 C 2.844633 1.482731 2.572256 3.318579 2.478487 10 H 3.046615 2.152375 3.445920 3.927051 2.507429 11 H 3.848910 2.146633 3.114569 4.125212 3.574752 12 H 3.037710 2.153109 2.723380 3.361526 2.432627 13 C 1.486394 2.728455 3.251597 2.556659 2.230753 14 H 2.149425 2.862072 3.807036 3.402692 2.513156 15 H 2.155856 3.761544 4.115440 3.158147 2.752319 16 H 2.156735 2.907312 3.250420 2.674684 3.104968 6 7 8 9 10 6 H 0.000000 7 H 2.941101 0.000000 8 H 3.603745 2.705252 0.000000 9 C 2.232499 3.219230 4.353729 0.000000 10 H 2.503747 4.213960 4.968438 1.098835 0.000000 11 H 2.776228 3.448679 5.141979 1.101950 1.768663 12 H 3.097472 3.342512 4.273667 1.099940 1.768584 13 C 2.220262 4.212432 3.191079 3.718526 3.632048 14 H 2.186206 4.763996 4.181479 3.548359 3.176969 15 H 3.321339 5.078792 3.509215 4.666914 4.496568 16 H 2.188745 4.025011 3.207453 4.161100 4.235927 11 12 13 14 15 11 H 0.000000 12 H 1.767459 0.000000 13 C 4.624328 4.210237 0.000000 14 H 4.383653 4.199541 1.099195 0.000000 15 H 5.634120 5.026353 1.101323 1.768292 0.000000 16 H 4.908251 4.771545 1.099518 1.767145 1.767455 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 0.837456 -0.137326 -0.572178 2 6 0 -0.801936 -0.120452 0.496502 3 6 0 -0.558851 1.314958 0.277146 4 6 0 0.652779 1.294476 -0.285595 5 1 0 0.282462 -0.616074 -1.367565 6 1 0 -0.187364 -0.655050 1.214700 7 1 0 -1.062212 2.119604 0.783412 8 1 0 1.291254 2.117024 -0.550596 9 6 0 -1.898440 -0.826461 -0.208989 10 1 0 -1.655262 -1.880622 -0.401469 11 1 0 -2.830150 -0.813730 0.379268 12 1 0 -2.129975 -0.365456 -1.180448 13 6 0 1.790707 -0.932584 0.245283 14 1 0 1.405315 -1.941767 0.448390 15 1 0 2.762599 -1.055373 -0.257970 16 1 0 1.993042 -0.464224 1.219265 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2170814 3.2281329 2.3193575 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0820497241 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999869 -0.007341 -0.000658 0.014399 Ang= -1.85 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.955645504562E-01 A.U. after 15 cycles NFock= 14 Conv=0.77D-08 -V/T= 1.0045 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 -0.054177649 -0.014953747 0.033906104 2 6 0.046344997 -0.013573586 -0.040471255 3 6 -0.005172854 0.013881237 0.036801522 4 6 0.012008595 0.019267482 -0.024018079 5 1 0.017463781 0.002511545 -0.016223884 6 1 -0.023106482 0.000874779 0.022199078 7 1 -0.007967082 -0.000742429 -0.010253971 8 1 0.004304086 -0.003810291 0.001274108 9 6 -0.010795795 -0.001893195 0.005649210 10 1 -0.000137718 0.000319561 0.000782769 11 1 0.000410185 0.000152221 -0.000426702 12 1 -0.000448813 0.000363858 0.000657763 13 6 0.019316783 -0.002740466 -0.008563652 14 1 0.000992037 -0.000510260 -0.001164787 15 1 -0.000331545 0.000255666 0.000259420 16 1 0.001297473 0.000597626 -0.000407646 ------------------------------------------------------------------- Cartesian Forces: Max 0.054177649 RMS 0.016685423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.022253271 RMS 0.006953913 Search for a saddle point. Step number 8 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02439 0.00038 0.00078 0.00825 0.01375 Eigenvalues --- 0.02242 0.02455 0.04586 0.04594 0.04608 Eigenvalues --- 0.04614 0.05771 0.08020 0.08314 0.08792 Eigenvalues --- 0.09102 0.10759 0.10792 0.11364 0.11377 Eigenvalues --- 0.12119 0.12221 0.12992 0.13116 0.15142 Eigenvalues --- 0.17380 0.26014 0.26016 0.26147 0.26151 Eigenvalues --- 0.26220 0.27009 0.27099 0.28034 0.28117 Eigenvalues --- 0.28508 0.33197 0.42403 0.42598 0.51921 Eigenvalues --- 0.63193 1.18650 Eigenvectors required to have negative eigenvalues: D11 D12 D1 D2 D20 1 0.34923 0.34769 0.34623 0.33578 -0.19837 D19 D18 D10 D15 D5 1 -0.19247 -0.19188 -0.18825 0.18551 0.18529 RFO step: Lambda0=3.044345345D-02 Lambda=-1.93028326D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.17963046 RMS(Int)= 0.04442384 Iteration 2 RMS(Cart)= 0.06616643 RMS(Int)= 0.00410044 Iteration 3 RMS(Cart)= 0.00402950 RMS(Int)= 0.00320277 Iteration 4 RMS(Cart)= 0.00000873 RMS(Int)= 0.00320276 Iteration 5 RMS(Cart)= 0.00000009 RMS(Int)= 0.00320276 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78136 0.01047 0.00000 -0.05033 -0.05033 2.73103 R2 2.04393 0.00261 0.00000 0.00388 0.00388 2.04781 R3 2.80888 0.00916 0.00000 -0.01437 -0.01437 2.79451 R4 2.78220 0.00994 0.00000 -0.04873 -0.04873 2.73348 R5 2.05216 0.00185 0.00000 -0.01224 -0.01224 2.03992 R6 2.80196 0.00502 0.00000 -0.00671 -0.00671 2.79525 R7 2.52485 0.00667 0.00000 0.03277 0.03277 2.55762 R8 2.03278 -0.00103 0.00000 0.00906 0.00906 2.04184 R9 2.03043 -0.00082 0.00000 0.01057 0.01057 2.04100 R10 2.07650 -0.00046 0.00000 -0.00036 -0.00036 2.07613 R11 2.08238 -0.00057 0.00000 0.00152 0.00152 2.08391 R12 2.07858 -0.00036 0.00000 -0.00065 -0.00065 2.07793 R13 2.07718 -0.00007 0.00000 0.00022 0.00022 2.07740 R14 2.08120 -0.00043 0.00000 0.00248 0.00248 2.08368 R15 2.07779 0.00009 0.00000 0.00095 0.00095 2.07874 A1 2.10528 -0.00035 0.00000 -0.03839 -0.04220 2.06307 A2 2.08732 0.00528 0.00000 0.04976 0.04585 2.13316 A3 2.09058 -0.00484 0.00000 -0.01222 -0.01631 2.07427 A4 2.07722 0.00690 0.00000 0.03839 0.03144 2.10866 A5 2.11232 -0.00172 0.00000 -0.00665 -0.01306 2.09926 A6 2.09299 -0.00575 0.00000 -0.02462 -0.03065 2.06234 A7 1.76964 -0.00364 0.00000 0.11460 0.10395 1.87359 A8 2.19187 -0.00133 0.00000 -0.05029 -0.06147 2.13040 A9 2.25756 0.00940 0.00000 0.02507 0.01509 2.27266 A10 1.78309 -0.00608 0.00000 0.07860 0.07847 1.86156 A11 2.24227 -0.00221 0.00000 -0.05915 -0.05925 2.18302 A12 2.25366 0.00784 0.00000 -0.02217 -0.02232 2.23134 A13 1.95679 -0.00026 0.00000 -0.00298 -0.00298 1.95381 A14 1.94525 -0.00009 0.00000 0.00375 0.00375 1.94900 A15 1.95663 0.00006 0.00000 0.00266 0.00266 1.95929 A16 1.86681 -0.00003 0.00000 -0.00360 -0.00360 1.86321 A17 1.86916 0.00068 0.00000 0.00349 0.00350 1.87266 A18 1.86362 -0.00034 0.00000 -0.00364 -0.00364 1.85998 A19 1.94763 0.00064 0.00000 0.00537 0.00536 1.95299 A20 1.95443 -0.00077 0.00000 -0.00465 -0.00465 1.94978 A21 1.95766 0.00062 0.00000 0.00181 0.00180 1.95945 A22 1.86657 -0.00058 0.00000 -0.00535 -0.00535 1.86122 A23 1.86703 0.00076 0.00000 0.00527 0.00524 1.87228 A24 1.86490 -0.00070 0.00000 -0.00267 -0.00267 1.86222 D1 1.26139 0.00434 0.00000 -0.36935 -0.36834 0.89305 D2 -1.78845 0.00891 0.00000 -0.33994 -0.33924 -2.12769 D3 -1.87435 -0.01521 0.00000 -0.20099 -0.20169 -2.07604 D4 1.35899 -0.01064 0.00000 -0.17158 -0.17259 1.18640 D5 2.46702 0.01071 0.00000 -0.07155 -0.07191 2.39511 D6 -1.72433 0.00988 0.00000 -0.07788 -0.07825 -1.80258 D7 0.37236 0.00887 0.00000 -0.08332 -0.08371 0.28865 D8 -0.66878 -0.00869 0.00000 0.09547 0.09586 -0.57292 D9 1.42306 -0.00952 0.00000 0.08914 0.08951 1.51257 D10 -2.76344 -0.01053 0.00000 0.08370 0.08406 -2.67938 D11 1.16549 0.02225 0.00000 -0.20646 -0.21188 0.95361 D12 -1.62643 0.00866 0.00000 -0.45185 -0.45050 -2.07693 D13 -2.01515 0.00526 0.00000 0.00375 0.00241 -2.01274 D14 1.47612 -0.00833 0.00000 -0.24164 -0.23622 1.23990 D15 2.59601 0.00879 0.00000 -0.08474 -0.08302 2.51300 D16 -1.59505 0.00851 0.00000 -0.08879 -0.08707 -1.68212 D17 0.49288 0.00806 0.00000 -0.08903 -0.08730 0.40558 D18 -0.58497 -0.00807 0.00000 0.12876 0.12704 -0.45793 D19 1.50715 -0.00835 0.00000 0.12470 0.12298 1.63013 D20 -2.68810 -0.00880 0.00000 0.12447 0.12275 -2.56535 D21 0.19387 0.00135 0.00000 0.09716 0.09370 0.28757 D22 -3.04032 -0.00402 0.00000 0.06479 0.06103 -2.97929 D23 2.96688 0.01240 0.00000 0.33524 0.33899 -2.97732 D24 -0.26731 0.00704 0.00000 0.30286 0.30632 0.03901 Item Value Threshold Converged? Maximum Force 0.022253 0.000450 NO RMS Force 0.006954 0.000300 NO Maximum Displacement 0.669084 0.001800 NO RMS Displacement 0.218192 0.001200 NO Predicted change in Energy= 9.809820D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.987231 -0.101057 -0.486380 2 6 0 -1.003237 -0.102234 0.528999 3 6 0 -0.655022 1.264289 0.206963 4 6 0 0.640541 1.269089 -0.184538 5 1 0 0.341236 -0.657372 -1.155343 6 1 0 -0.422825 -0.667391 1.242440 7 1 0 -1.332188 2.086607 0.387813 8 1 0 1.274787 2.124251 -0.366029 9 6 0 -2.019218 -0.821166 -0.270311 10 1 0 -1.771161 -1.884873 -0.388683 11 1 0 -3.014660 -0.777561 0.202198 12 1 0 -2.131972 -0.397594 -1.278765 13 6 0 2.052175 -0.823713 0.241963 14 1 0 1.754039 -1.852433 0.489620 15 1 0 2.976458 -0.897810 -0.354708 16 1 0 2.323666 -0.326363 1.184821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.234494 0.000000 3 C 2.245416 1.446495 0.000000 4 C 1.445200 2.256472 1.353432 0.000000 5 H 1.083655 2.225488 2.557575 2.177911 0.000000 6 H 2.301698 1.079481 2.203977 2.630013 2.516596 7 H 3.306024 2.217920 1.080494 2.210787 3.565263 8 H 2.247036 3.308732 2.189067 1.080051 3.038414 9 C 3.099029 1.479181 2.537311 3.383909 2.526233 10 H 3.286377 2.147009 3.393786 3.975607 2.560615 11 H 4.116665 2.146785 3.120427 4.206998 3.622071 12 H 3.231910 2.151579 2.674066 3.414966 2.489875 13 C 1.478790 3.152534 3.419049 2.560164 2.215276 14 H 2.146599 3.266087 3.949358 3.382051 2.475902 15 H 2.146899 4.153535 4.263542 3.190755 2.764638 16 H 2.151681 3.398326 3.515531 2.693236 3.084796 6 7 8 9 10 6 H 0.000000 7 H 3.023547 0.000000 8 H 3.641747 2.714040 0.000000 9 C 2.204662 3.059458 4.419854 0.000000 10 H 2.441482 4.070417 5.035016 1.098643 0.000000 11 H 2.794969 3.326954 5.209870 1.102756 1.766797 12 H 3.057851 3.096513 4.335758 1.099594 1.770432 13 C 2.674139 4.465999 3.108775 4.103495 4.017671 14 H 2.590328 5.005118 4.095831 3.984781 3.633113 15 H 3.762858 5.293630 3.468237 4.996977 4.849261 16 H 2.768182 4.452293 3.083956 4.606829 4.655371 11 12 13 14 15 11 H 0.000000 12 H 1.765436 0.000000 13 C 5.067201 4.472279 0.000000 14 H 4.896780 4.510524 1.099310 0.000000 15 H 6.018148 5.215377 1.102636 1.765928 0.000000 16 H 5.446728 5.091860 1.100020 1.771064 1.767156 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 0.976413 -0.117821 -0.511512 2 6 0 -0.990415 -0.122638 0.548923 3 6 0 -0.659508 1.242951 0.205393 4 6 0 0.626758 1.252856 -0.215558 5 1 0 0.319433 -0.685417 -1.159987 6 1 0 -0.389869 -0.676436 1.254566 7 1 0 -1.338327 2.062296 0.393399 8 1 0 1.250510 2.110556 -0.419994 9 6 0 -2.019060 -0.856757 -0.219801 10 1 0 -1.766061 -1.919846 -0.333158 11 1 0 -3.003801 -0.815334 0.274810 12 1 0 -2.157757 -0.444251 -1.229607 13 6 0 2.062832 -0.825558 0.199560 14 1 0 1.777854 -1.853774 0.464217 15 1 0 2.973834 -0.899230 -0.417249 16 1 0 2.352063 -0.316765 1.130968 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6951046 2.7038015 2.0656735 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 141.7791188328 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999742 0.006234 0.005013 -0.021245 Ang= 2.60 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.105657117131 A.U. after 16 cycles NFock= 15 Conv=0.40D-08 -V/T= 1.0050 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 -0.028522923 0.002649673 0.027802959 2 6 0.029862009 0.000421205 -0.028487769 3 6 -0.025963187 -0.000090809 0.021815346 4 6 0.021995666 0.000560556 -0.017678062 5 1 0.009124379 -0.002020652 -0.010076257 6 1 -0.005030724 0.000784495 0.008528958 7 1 0.000133345 -0.001089632 -0.008942901 8 1 0.002926307 -0.003591730 0.007337466 9 6 -0.014538622 -0.000251258 0.008318032 10 1 -0.000059602 0.000170650 0.000651395 11 1 -0.000167459 -0.000231468 -0.000541843 12 1 -0.000387343 0.000473097 0.000357050 13 6 0.010854507 0.001577399 -0.008167216 14 1 -0.000327691 0.000549661 -0.000733793 15 1 0.000041730 -0.000073945 0.000422498 16 1 0.000059609 0.000162759 -0.000605863 ------------------------------------------------------------------- Cartesian Forces: Max 0.029862009 RMS 0.011326787 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.015951569 RMS 0.004573006 Search for a saddle point. Step number 9 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03737 0.00039 0.00079 0.00115 0.01381 Eigenvalues --- 0.02335 0.02397 0.04586 0.04594 0.04610 Eigenvalues --- 0.04614 0.06314 0.07733 0.08017 0.08746 Eigenvalues --- 0.09238 0.10744 0.10775 0.11367 0.11374 Eigenvalues --- 0.12118 0.12216 0.13002 0.13096 0.15142 Eigenvalues --- 0.17398 0.26014 0.26016 0.26146 0.26151 Eigenvalues --- 0.26216 0.27009 0.27100 0.28024 0.28113 Eigenvalues --- 0.28508 0.33152 0.42340 0.42556 0.51926 Eigenvalues --- 0.63125 1.18518 Eigenvectors required to have negative eigenvalues: D11 D12 D2 D1 A10 1 0.42095 0.38052 0.37539 0.34750 -0.15465 D10 D5 D6 D20 D9 1 -0.14967 0.14663 0.14607 -0.14481 -0.14344 RFO step: Lambda0=6.311402061D-04 Lambda=-2.72777314D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13899623 RMS(Int)= 0.03401552 Iteration 2 RMS(Cart)= 0.07471417 RMS(Int)= 0.00393885 Iteration 3 RMS(Cart)= 0.00315078 RMS(Int)= 0.00355057 Iteration 4 RMS(Cart)= 0.00000451 RMS(Int)= 0.00355057 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00355057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73103 -0.00661 0.00000 -0.05979 -0.05979 2.67124 R2 2.04781 0.00182 0.00000 0.01677 0.01677 2.06459 R3 2.79451 0.00210 0.00000 0.02152 0.02152 2.81603 R4 2.73348 -0.00611 0.00000 -0.03711 -0.03711 2.69637 R5 2.03992 0.00252 0.00000 0.03502 0.03502 2.07495 R6 2.79525 0.00558 0.00000 0.01848 0.01848 2.81373 R7 2.55762 0.01595 0.00000 0.05181 0.05181 2.60942 R8 2.04184 -0.00241 0.00000 -0.02246 -0.02246 2.01938 R9 2.04100 -0.00236 0.00000 -0.01673 -0.01673 2.02427 R10 2.07613 -0.00025 0.00000 -0.00319 -0.00319 2.07294 R11 2.08391 -0.00009 0.00000 -0.00342 -0.00342 2.08049 R12 2.07793 -0.00011 0.00000 -0.00201 -0.00201 2.07592 R13 2.07740 -0.00059 0.00000 -0.00458 -0.00458 2.07282 R14 2.08368 -0.00019 0.00000 -0.00429 -0.00429 2.07939 R15 2.07874 -0.00043 0.00000 -0.00480 -0.00480 2.07394 A1 2.06307 0.00570 0.00000 0.10650 0.09848 2.16155 A2 2.13316 -0.00055 0.00000 -0.00184 -0.00931 2.12385 A3 2.07427 -0.00355 0.00000 -0.07087 -0.07798 1.99629 A4 2.10866 -0.00226 0.00000 -0.03169 -0.04160 2.06707 A5 2.09926 0.00557 0.00000 0.08751 0.07754 2.17680 A6 2.06234 -0.00156 0.00000 -0.01609 -0.02616 2.03618 A7 1.87359 -0.00180 0.00000 -0.06809 -0.06815 1.80544 A8 2.13040 0.00331 0.00000 0.09162 0.09160 2.22200 A9 2.27266 -0.00154 0.00000 -0.02117 -0.02127 2.25139 A10 1.86156 0.00280 0.00000 -0.02032 -0.02211 1.83945 A11 2.18302 -0.00332 0.00000 0.02353 0.02174 2.20476 A12 2.23134 0.00083 0.00000 0.00930 0.00750 2.23884 A13 1.95381 -0.00047 0.00000 -0.00325 -0.00325 1.95056 A14 1.94900 0.00080 0.00000 -0.00206 -0.00207 1.94693 A15 1.95929 -0.00018 0.00000 -0.00586 -0.00587 1.95342 A16 1.86321 -0.00029 0.00000 0.00145 0.00145 1.86465 A17 1.87266 0.00065 0.00000 0.01180 0.01180 1.88446 A18 1.85998 -0.00052 0.00000 -0.00116 -0.00118 1.85880 A19 1.95299 -0.00100 0.00000 -0.01033 -0.01034 1.94265 A20 1.94978 0.00067 0.00000 -0.00037 -0.00038 1.94940 A21 1.95945 -0.00014 0.00000 -0.00128 -0.00128 1.95818 A22 1.86122 0.00009 0.00000 0.00458 0.00457 1.86579 A23 1.87228 0.00071 0.00000 0.00790 0.00789 1.88017 A24 1.86222 -0.00028 0.00000 0.00054 0.00054 1.86277 D1 0.89305 0.00412 0.00000 -0.00754 -0.00081 0.89225 D2 -2.12769 0.00146 0.00000 -0.11123 -0.10504 -2.23273 D3 -2.07604 -0.00634 0.00000 -0.22895 -0.23515 -2.31119 D4 1.18640 -0.00901 0.00000 -0.33265 -0.33938 0.84703 D5 2.39511 0.00579 0.00000 0.12366 0.11880 2.51390 D6 -1.80258 0.00567 0.00000 0.12218 0.11732 -1.68526 D7 0.28865 0.00568 0.00000 0.12173 0.11687 0.40552 D8 -0.57292 -0.00562 0.00000 -0.11601 -0.11115 -0.68407 D9 1.51257 -0.00574 0.00000 -0.11749 -0.11262 1.39995 D10 -2.67938 -0.00572 0.00000 -0.11793 -0.11308 -2.79245 D11 0.95361 0.00014 0.00000 -0.11709 -0.11779 0.83582 D12 -2.07693 0.00053 0.00000 -0.13403 -0.13531 -2.21225 D13 -2.01274 -0.01152 0.00000 -0.38246 -0.38117 -2.39391 D14 1.23990 -0.01113 0.00000 -0.39939 -0.39869 0.84121 D15 2.51300 0.00579 0.00000 0.13449 0.13492 2.64792 D16 -1.68212 0.00565 0.00000 0.13269 0.13312 -1.54901 D17 0.40558 0.00542 0.00000 0.12572 0.12616 0.53174 D18 -0.45793 -0.00547 0.00000 -0.12203 -0.12247 -0.58040 D19 1.63013 -0.00561 0.00000 -0.12383 -0.12427 1.50586 D20 -2.56535 -0.00584 0.00000 -0.13080 -0.13122 -2.69658 D21 0.28757 0.00058 0.00000 0.11782 0.11835 0.40592 D22 -2.97929 0.00297 0.00000 0.22651 0.22655 -2.75273 D23 -2.97732 0.00057 0.00000 0.14596 0.14592 -2.83139 D24 0.03901 0.00296 0.00000 0.25466 0.25413 0.29314 Item Value Threshold Converged? Maximum Force 0.015952 0.000450 NO RMS Force 0.004573 0.000300 NO Maximum Displacement 0.706428 0.001800 NO RMS Displacement 0.188512 0.001200 NO Predicted change in Energy=-2.528373D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.011660 -0.077722 -0.433831 2 6 0 -0.998593 -0.097407 0.356981 3 6 0 -0.686279 1.265151 0.070943 4 6 0 0.685307 1.253534 -0.088287 5 1 0 0.523541 -0.635127 -1.236741 6 1 0 -0.403314 -0.622007 1.115975 7 1 0 -1.355315 2.098372 0.078433 8 1 0 1.371411 2.070534 0.007797 9 6 0 -2.149414 -0.843433 -0.222727 10 1 0 -1.944727 -1.919065 -0.289284 11 1 0 -3.056169 -0.728756 0.391054 12 1 0 -2.406091 -0.484367 -1.228688 13 6 0 2.122710 -0.810496 0.236423 14 1 0 1.880043 -1.872620 0.363574 15 1 0 3.053024 -0.762776 -0.349276 16 1 0 2.352058 -0.399149 1.227714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.160298 0.000000 3 C 2.222858 1.426857 0.000000 4 C 1.413559 2.204274 1.380846 0.000000 5 H 1.092532 2.268477 2.604758 2.216339 0.000000 6 H 2.168016 1.098014 2.175667 2.480524 2.528736 7 H 3.255821 2.241937 1.068608 2.214878 3.568165 8 H 2.222490 3.230916 2.210592 1.071196 3.096509 9 C 3.259335 1.488962 2.583242 3.528596 2.866410 10 H 3.485923 2.152038 3.442774 4.125878 2.939136 11 H 4.201370 2.152529 3.113602 4.261207 3.933549 12 H 3.532446 2.155257 2.776258 3.725259 2.933520 13 C 1.490178 3.203992 3.496585 2.536096 2.181354 14 H 2.147464 3.382007 4.064141 3.377042 2.435671 15 H 2.154906 4.166187 4.274512 3.120850 2.683686 16 H 2.158868 3.475066 3.652328 2.690962 3.077775 6 7 8 9 10 6 H 0.000000 7 H 3.063211 0.000000 8 H 3.409910 2.727783 0.000000 9 C 2.211339 3.061945 4.576086 0.000000 10 H 2.456230 4.077061 5.196339 1.096955 0.000000 11 H 2.752190 3.314104 5.252274 1.100946 1.764936 12 H 3.086665 3.079486 4.725033 1.098530 1.775864 13 C 2.681406 4.536863 2.986143 4.296853 4.248451 14 H 2.709955 5.130070 3.991710 4.199940 3.880367 15 H 3.756734 5.272813 3.314056 5.204603 5.130119 16 H 2.766627 4.615525 2.923901 4.750202 4.803518 11 12 13 14 15 11 H 0.000000 12 H 1.762353 0.000000 13 C 5.181832 4.771053 0.000000 14 H 5.067087 4.778439 1.096888 0.000000 15 H 6.153982 5.536498 1.100366 1.765162 0.000000 16 H 5.482477 5.355478 1.097481 1.772189 1.763654 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 0.994671 -0.110131 -0.463967 2 6 0 -0.983434 -0.103624 0.404333 3 6 0 -0.665307 1.254601 0.104433 4 6 0 0.698803 1.225474 -0.107918 5 1 0 0.468741 -0.662069 -1.246519 6 1 0 -0.365785 -0.635003 1.140391 7 1 0 -1.322986 2.096230 0.136703 8 1 0 1.398371 2.033814 -0.039718 9 6 0 -2.165222 -0.835570 -0.129182 10 1 0 -1.976857 -1.913768 -0.202097 11 1 0 -3.045932 -0.708846 0.519180 12 1 0 -2.456232 -0.474231 -1.124931 13 6 0 2.121588 -0.856279 0.163688 14 1 0 1.870668 -1.915126 0.301688 15 1 0 3.028977 -0.820890 -0.457760 16 1 0 2.394439 -0.446935 1.144736 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0105454 2.5475456 1.9465576 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 141.1201470159 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999949 -0.001228 -0.003185 0.009541 Ang= -1.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.887497973576E-01 A.U. after 15 cycles NFock= 14 Conv=0.98D-08 -V/T= 1.0042 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 0.000666996 -0.007023874 0.007860404 2 6 0.002601507 0.004333509 -0.006846672 3 6 -0.015713682 -0.011362915 0.014355031 4 6 0.014275121 0.003950567 -0.014568388 5 1 0.001509179 0.004781528 -0.001799318 6 1 -0.008754120 -0.001296097 0.002492116 7 1 -0.002980553 -0.000922307 -0.006887451 8 1 0.002199991 -0.000766631 0.005153133 9 6 -0.001081320 0.005622758 0.005139132 10 1 0.000318296 0.000139562 -0.000356242 11 1 0.000217971 0.000262490 0.000302013 12 1 0.000262586 -0.000268540 -0.000057234 13 6 0.006081317 0.002863118 -0.005305038 14 1 0.000035430 -0.000336287 0.000288453 15 1 0.000143195 0.000051983 -0.000143469 16 1 0.000218086 -0.000028864 0.000373530 ------------------------------------------------------------------- Cartesian Forces: Max 0.015713682 RMS 0.005651919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.029355719 RMS 0.007049649 Search for a saddle point. Step number 10 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04139 0.00042 0.00079 0.01335 0.01548 Eigenvalues --- 0.02417 0.02491 0.04587 0.04596 0.04610 Eigenvalues --- 0.04620 0.06449 0.08501 0.08588 0.09149 Eigenvalues --- 0.09508 0.10769 0.10797 0.11374 0.11418 Eigenvalues --- 0.12118 0.12246 0.13021 0.13117 0.15400 Eigenvalues --- 0.17444 0.26016 0.26021 0.26147 0.26152 Eigenvalues --- 0.26308 0.27017 0.27107 0.28044 0.28118 Eigenvalues --- 0.28517 0.33314 0.42479 0.42662 0.51944 Eigenvalues --- 0.63139 1.19841 Eigenvectors required to have negative eigenvalues: D11 D12 D2 D1 D13 1 -0.42030 -0.39295 -0.39096 -0.34535 -0.18680 D14 D22 A10 A7 D4 1 -0.15945 0.14445 0.14369 0.14020 -0.13809 RFO step: Lambda0=2.495557889D-03 Lambda=-1.03615552D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08491735 RMS(Int)= 0.00626109 Iteration 2 RMS(Cart)= 0.00792840 RMS(Int)= 0.00278630 Iteration 3 RMS(Cart)= 0.00003463 RMS(Int)= 0.00278613 Iteration 4 RMS(Cart)= 0.00000020 RMS(Int)= 0.00278613 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67124 0.00140 0.00000 0.01634 0.01634 2.68758 R2 2.06459 -0.00179 0.00000 -0.00507 -0.00507 2.05951 R3 2.81603 0.00142 0.00000 -0.00171 -0.00171 2.81432 R4 2.69637 -0.00685 0.00000 -0.03288 -0.03288 2.66348 R5 2.07495 -0.00240 0.00000 -0.01529 -0.01529 2.05965 R6 2.81373 -0.00462 0.00000 0.00545 0.00545 2.81918 R7 2.60942 0.02587 0.00000 0.02358 0.02358 2.63300 R8 2.01938 0.00110 0.00000 0.00463 0.00463 2.02400 R9 2.02427 0.00129 0.00000 -0.00797 -0.00797 2.01630 R10 2.07294 -0.00006 0.00000 -0.00031 -0.00031 2.07263 R11 2.08049 0.00002 0.00000 -0.00137 -0.00137 2.07912 R12 2.07592 -0.00010 0.00000 -0.00089 -0.00089 2.07503 R13 2.07282 0.00035 0.00000 0.00103 0.00103 2.07384 R14 2.07939 0.00020 0.00000 -0.00091 -0.00091 2.07848 R15 2.07394 0.00037 0.00000 0.00106 0.00106 2.07500 A1 2.16155 -0.00378 0.00000 -0.04644 -0.05278 2.10878 A2 2.12385 0.00106 0.00000 0.00041 -0.00680 2.11705 A3 1.99629 0.00244 0.00000 0.03463 0.02642 2.02272 A4 2.06707 0.00973 0.00000 0.09973 0.09228 2.15935 A5 2.17680 -0.00784 0.00000 -0.06894 -0.07435 2.10245 A6 2.03618 -0.00228 0.00000 -0.04489 -0.04915 1.98704 A7 1.80544 0.02936 0.00000 0.00801 0.00689 1.81233 A8 2.22200 -0.01626 0.00000 -0.00250 -0.00362 2.21838 A9 2.25139 -0.01281 0.00000 0.00215 0.00103 2.25241 A10 1.83945 0.02043 0.00000 -0.07297 -0.07306 1.76639 A11 2.20476 -0.01121 0.00000 0.03745 0.03736 2.24212 A12 2.23884 -0.00926 0.00000 0.03590 0.03581 2.27465 A13 1.95056 -0.00020 0.00000 0.00214 0.00215 1.95271 A14 1.94693 -0.00049 0.00000 -0.00904 -0.00903 1.93790 A15 1.95342 0.00007 0.00000 0.00377 0.00377 1.95719 A16 1.86465 0.00048 0.00000 0.00729 0.00730 1.87195 A17 1.88446 -0.00018 0.00000 -0.00987 -0.00987 1.87459 A18 1.85880 0.00037 0.00000 0.00596 0.00597 1.86476 A19 1.94265 0.00027 0.00000 0.00240 0.00240 1.94505 A20 1.94940 -0.00018 0.00000 -0.00320 -0.00320 1.94621 A21 1.95818 0.00026 0.00000 -0.00168 -0.00168 1.95649 A22 1.86579 -0.00001 0.00000 0.00557 0.00557 1.87136 A23 1.88017 -0.00029 0.00000 -0.00714 -0.00714 1.87302 A24 1.86277 -0.00008 0.00000 0.00430 0.00430 1.86706 D1 0.89225 -0.00178 0.00000 0.11323 0.10989 1.00214 D2 -2.23273 0.00071 0.00000 0.08965 0.08632 -2.14641 D3 -2.31119 -0.00766 0.00000 -0.12282 -0.11949 -2.43068 D4 0.84703 -0.00516 0.00000 -0.14640 -0.14306 0.70397 D5 2.51390 0.00272 0.00000 0.09185 0.09358 2.60748 D6 -1.68526 0.00277 0.00000 0.09839 0.10011 -1.58515 D7 0.40552 0.00272 0.00000 0.10051 0.10223 0.50775 D8 -0.68407 -0.00284 0.00000 -0.12595 -0.12767 -0.81174 D9 1.39995 -0.00279 0.00000 -0.11941 -0.12113 1.27882 D10 -2.79245 -0.00284 0.00000 -0.11729 -0.11902 -2.91147 D11 0.83582 0.00405 0.00000 0.15261 0.15694 0.99276 D12 -2.21225 0.00120 0.00000 0.07042 0.07489 -2.13736 D13 -2.39391 -0.00153 0.00000 -0.04642 -0.05089 -2.44480 D14 0.84121 -0.00439 0.00000 -0.12861 -0.13294 0.70827 D15 2.64792 0.00228 0.00000 0.09583 0.09210 2.74002 D16 -1.54901 0.00242 0.00000 0.10040 0.09668 -1.45233 D17 0.53174 0.00261 0.00000 0.10437 0.10064 0.63238 D18 -0.58040 -0.00266 0.00000 -0.09335 -0.08962 -0.67002 D19 1.50586 -0.00251 0.00000 -0.08877 -0.08505 1.42081 D20 -2.69658 -0.00233 0.00000 -0.08480 -0.08108 -2.77766 D21 0.40592 0.00343 0.00000 0.00418 0.00410 0.41001 D22 -2.75273 0.00086 0.00000 0.02837 0.02829 -2.72444 D23 -2.83139 0.00616 0.00000 0.08796 0.08803 -2.74336 D24 0.29314 0.00358 0.00000 0.11215 0.11223 0.40537 Item Value Threshold Converged? Maximum Force 0.029356 0.000450 NO RMS Force 0.007050 0.000300 NO Maximum Displacement 0.246633 0.001800 NO RMS Displacement 0.082985 0.001200 NO Predicted change in Energy=-4.991820D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.979438 -0.105969 -0.372469 2 6 0 -0.965799 -0.133583 0.375846 3 6 0 -0.691781 1.214923 0.070870 4 6 0 0.694913 1.251940 -0.059734 5 1 0 0.523148 -0.587290 -1.237280 6 1 0 -0.533826 -0.661541 1.225899 7 1 0 -1.399921 2.013042 -0.022447 8 1 0 1.377198 2.065103 0.048429 9 6 0 -2.147772 -0.819280 -0.222784 10 1 0 -2.023312 -1.908860 -0.239160 11 1 0 -3.061648 -0.603776 0.350694 12 1 0 -2.335756 -0.494597 -1.254759 13 6 0 2.155060 -0.805504 0.216173 14 1 0 1.963139 -1.879052 0.338713 15 1 0 3.045370 -0.704605 -0.421723 16 1 0 2.421399 -0.406286 1.203792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.084390 0.000000 3 C 2.175840 1.409455 0.000000 4 C 1.422208 2.206212 1.393323 0.000000 5 H 1.089848 2.241648 2.536786 2.190636 0.000000 6 H 2.270112 1.089922 2.209108 2.612291 2.681410 7 H 3.205319 2.226005 1.071057 2.229124 3.454814 8 H 2.246982 3.229715 2.236959 1.066980 3.068818 9 C 3.211022 1.491844 2.518754 3.520994 2.866503 10 H 3.504953 2.155963 3.409856 4.172722 3.037639 11 H 4.135354 2.148092 3.000373 4.209975 3.920803 12 H 3.452532 2.160089 2.717058 3.696408 2.860460 13 C 1.489274 3.196363 3.493958 2.537958 2.196197 14 H 2.148783 3.409797 4.085709 3.401510 2.495191 15 H 2.151480 4.129365 4.230075 3.079570 2.653394 16 H 2.157323 3.497566 3.688322 2.706837 3.097572 6 7 8 9 10 6 H 0.000000 7 H 3.076017 0.000000 8 H 3.531719 2.778511 0.000000 9 C 2.174485 2.936233 4.562745 0.000000 10 H 2.433264 3.977047 5.238184 1.096789 0.000000 11 H 2.675668 3.122228 5.188221 1.100222 1.768987 12 H 3.070583 2.946630 4.694294 1.098057 1.768956 13 C 2.875827 4.543020 2.978858 4.325187 4.345517 14 H 2.916208 5.156452 3.997993 4.282288 4.028228 15 H 3.940452 5.225479 3.267281 5.198217 5.212974 16 H 2.966311 4.686074 2.921127 4.804478 4.908696 11 12 13 14 15 11 H 0.000000 12 H 1.765310 0.000000 13 C 5.222340 4.735793 0.000000 14 H 5.184106 4.789193 1.097431 0.000000 15 H 6.156497 5.449272 1.099884 1.768845 0.000000 16 H 5.552529 5.355632 1.098045 1.768446 1.766532 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 0.960377 -0.124103 -0.411368 2 6 0 -0.954051 -0.134957 0.412969 3 6 0 -0.681079 1.210993 0.096000 4 6 0 0.699658 1.236362 -0.089129 5 1 0 0.466416 -0.602249 -1.257031 6 1 0 -0.493339 -0.665863 1.245923 7 1 0 -1.385700 2.014913 0.029775 8 1 0 1.392393 2.043894 -0.008777 9 6 0 -2.164324 -0.811230 -0.137935 10 1 0 -2.049645 -1.901821 -0.158032 11 1 0 -3.053093 -0.587695 0.470841 12 1 0 -2.390093 -0.485759 -1.162057 13 6 0 2.152422 -0.832968 0.131290 14 1 0 1.956577 -1.904788 0.262438 15 1 0 3.017732 -0.739962 -0.541266 16 1 0 2.460739 -0.435248 1.107231 --------------------------------------------------------------------- Rotational constants (GHZ): 6.2202097 2.5370239 1.9563872 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 141.3259856122 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.002696 -0.000509 -0.002495 Ang= -0.42 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.848416693931E-01 A.U. after 15 cycles NFock= 14 Conv=0.53D-08 -V/T= 1.0040 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 0.001649786 -0.003158185 0.003370704 2 6 -0.002137657 -0.013191582 -0.003576985 3 6 0.006052755 0.016958756 0.011608474 4 6 -0.008176608 -0.000161824 -0.009304029 5 1 0.002831638 -0.000397530 -0.002261620 6 1 0.000634301 0.003148353 0.001872818 7 1 -0.000930752 -0.000676185 -0.004267842 8 1 0.001123070 -0.000672329 0.003342523 9 6 -0.001994368 -0.000649584 0.000282258 10 1 -0.000130498 -0.000129978 -0.000134662 11 1 -0.000034491 -0.000051788 0.000069541 12 1 -0.000125282 -0.000130386 -0.000086354 13 6 0.000805084 -0.000664425 -0.000876479 14 1 0.000337976 -0.000280894 0.000049848 15 1 -0.000183141 0.000122839 -0.000217108 16 1 0.000278185 -0.000065257 0.000128912 ------------------------------------------------------------------- Cartesian Forces: Max 0.016958756 RMS 0.004316258 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.010925068 RMS 0.002532070 Search for a saddle point. Step number 11 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04681 0.00047 0.00076 0.00830 0.01471 Eigenvalues --- 0.02510 0.03068 0.04587 0.04596 0.04611 Eigenvalues --- 0.04620 0.06490 0.08761 0.08940 0.09299 Eigenvalues --- 0.10033 0.10811 0.10829 0.11376 0.11423 Eigenvalues --- 0.12131 0.12262 0.13020 0.13149 0.16104 Eigenvalues --- 0.17458 0.26016 0.26026 0.26147 0.26152 Eigenvalues --- 0.26333 0.27032 0.27107 0.28046 0.28121 Eigenvalues --- 0.28549 0.33778 0.42534 0.42692 0.51958 Eigenvalues --- 0.63265 1.19780 Eigenvectors required to have negative eigenvalues: D11 D12 D2 D1 D13 1 -0.43866 -0.37824 -0.37590 -0.36964 -0.17412 A7 R4 D10 D9 D5 1 0.15706 -0.14528 0.13559 0.12937 -0.12908 RFO step: Lambda0=1.242096663D-04 Lambda=-4.10525040D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05834281 RMS(Int)= 0.01032394 Iteration 2 RMS(Cart)= 0.01534468 RMS(Int)= 0.00156822 Iteration 3 RMS(Cart)= 0.00030094 RMS(Int)= 0.00156592 Iteration 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.00156592 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68758 0.00534 0.00000 -0.00314 -0.00314 2.68444 R2 2.05951 0.00078 0.00000 -0.00126 -0.00126 2.05825 R3 2.81432 0.00103 0.00000 0.00017 0.00017 2.81449 R4 2.66348 0.01093 0.00000 0.03110 0.03110 2.69459 R5 2.05965 0.00019 0.00000 -0.00184 -0.00184 2.05781 R6 2.81918 0.00220 0.00000 -0.00571 -0.00571 2.81347 R7 2.63300 -0.00093 0.00000 0.00471 0.00471 2.63771 R8 2.02400 0.00048 0.00000 -0.00277 -0.00277 2.02123 R9 2.01630 0.00054 0.00000 0.00966 0.00966 2.02596 R10 2.07263 0.00012 0.00000 0.00149 0.00149 2.07412 R11 2.07912 0.00005 0.00000 0.00025 0.00025 2.07937 R12 2.07503 0.00006 0.00000 0.00057 0.00057 2.07560 R13 2.07384 0.00022 0.00000 0.00113 0.00113 2.07498 R14 2.07848 -0.00001 0.00000 0.00052 0.00052 2.07900 R15 2.07500 0.00016 0.00000 0.00023 0.00023 2.07524 A1 2.10878 0.00112 0.00000 0.00074 -0.00005 2.10873 A2 2.11705 0.00061 0.00000 -0.00241 -0.00309 2.11396 A3 2.02272 -0.00219 0.00000 -0.01529 -0.01594 2.00678 A4 2.15935 -0.00466 0.00000 -0.05904 -0.05919 2.10016 A5 2.10245 0.00279 0.00000 0.01522 0.01476 2.11721 A6 1.98704 0.00161 0.00000 0.02940 0.02867 2.01570 A7 1.81233 0.00078 0.00000 -0.02498 -0.02820 1.78412 A8 2.21838 -0.00067 0.00000 0.01256 0.00934 2.22772 A9 2.25241 -0.00009 0.00000 0.01401 0.01077 2.26318 A10 1.76639 0.01058 0.00000 0.04697 0.04105 1.80745 A11 2.24212 -0.00588 0.00000 -0.03980 -0.04543 2.19669 A12 2.27465 -0.00472 0.00000 -0.00850 -0.01480 2.25985 A13 1.95271 0.00021 0.00000 0.00064 0.00063 1.95334 A14 1.93790 -0.00008 0.00000 0.00015 0.00015 1.93805 A15 1.95719 0.00023 0.00000 0.00087 0.00087 1.95805 A16 1.87195 -0.00010 0.00000 0.00159 0.00159 1.87354 A17 1.87459 -0.00023 0.00000 -0.00795 -0.00795 1.86664 A18 1.86476 -0.00005 0.00000 0.00469 0.00469 1.86945 A19 1.94505 0.00057 0.00000 0.00187 0.00187 1.94691 A20 1.94621 -0.00067 0.00000 -0.00511 -0.00511 1.94110 A21 1.95649 0.00041 0.00000 0.00590 0.00590 1.96240 A22 1.87136 -0.00009 0.00000 0.00108 0.00108 1.87244 A23 1.87302 -0.00025 0.00000 -0.00674 -0.00674 1.86628 A24 1.86706 0.00002 0.00000 0.00279 0.00280 1.86986 D1 1.00214 0.00261 0.00000 0.09485 0.09358 1.09571 D2 -2.14641 0.00059 0.00000 -0.09447 -0.09295 -2.23936 D3 -2.43068 0.00040 0.00000 0.02273 0.02121 -2.40947 D4 0.70397 -0.00162 0.00000 -0.16660 -0.16532 0.53864 D5 2.60748 0.00099 0.00000 0.00040 0.00024 2.60772 D6 -1.58515 0.00080 0.00000 -0.00043 -0.00059 -1.58573 D7 0.50775 0.00063 0.00000 0.00365 0.00349 0.51124 D8 -0.81174 -0.00062 0.00000 -0.06594 -0.06577 -0.87752 D9 1.27882 -0.00081 0.00000 -0.06676 -0.06660 1.21222 D10 -2.91147 -0.00098 0.00000 -0.06268 -0.06252 -2.97399 D11 0.99276 0.00136 0.00000 0.03141 0.03045 1.02321 D12 -2.13736 -0.00083 0.00000 -0.10768 -0.10830 -2.24566 D13 -2.44480 0.00058 0.00000 -0.02410 -0.02348 -2.46828 D14 0.70827 -0.00161 0.00000 -0.16319 -0.16223 0.54604 D15 2.74002 0.00087 0.00000 0.00825 0.00876 2.74878 D16 -1.45233 0.00082 0.00000 0.01080 0.01131 -1.44102 D17 0.63238 0.00086 0.00000 0.01745 0.01796 0.65034 D18 -0.67002 -0.00088 0.00000 -0.05624 -0.05675 -0.72677 D19 1.42081 -0.00093 0.00000 -0.05369 -0.05420 1.36661 D20 -2.77766 -0.00090 0.00000 -0.04704 -0.04755 -2.82521 D21 0.41001 -0.00103 0.00000 -0.03328 -0.03400 0.37601 D22 -2.72444 0.00105 0.00000 0.16134 0.16214 -2.56230 D23 -2.74336 0.00122 0.00000 0.10954 0.10874 -2.63462 D24 0.40537 0.00330 0.00000 0.30416 0.30489 0.71026 Item Value Threshold Converged? Maximum Force 0.010925 0.000450 NO RMS Force 0.002532 0.000300 NO Maximum Displacement 0.215850 0.001800 NO RMS Displacement 0.054050 0.001200 NO Predicted change in Energy=-2.492202D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.987845 -0.117352 -0.389768 2 6 0 -0.973569 -0.138744 0.348735 3 6 0 -0.703421 1.233308 0.069944 4 6 0 0.683935 1.236082 -0.083492 5 1 0 0.601893 -0.584993 -1.294569 6 1 0 -0.513647 -0.626410 1.206905 7 1 0 -1.411192 2.016136 -0.104018 8 1 0 1.395432 1.999342 0.162652 9 6 0 -2.176186 -0.818713 -0.206201 10 1 0 -2.049244 -1.908218 -0.245508 11 1 0 -3.065048 -0.613990 0.409263 12 1 0 -2.406559 -0.486122 -1.227331 13 6 0 2.165368 -0.798181 0.216954 14 1 0 1.988854 -1.874746 0.341531 15 1 0 3.059651 -0.684416 -0.413651 16 1 0 2.415741 -0.398315 1.208615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.095946 0.000000 3 C 2.212690 1.425913 0.000000 4 C 1.420546 2.196426 1.395818 0.000000 5 H 1.089180 2.319842 2.621442 2.188551 0.000000 6 H 2.250107 1.088946 2.187977 2.562851 2.739255 7 H 3.223167 2.244996 1.069590 2.235724 3.497970 8 H 2.225239 3.196592 2.236199 1.072091 3.071154 9 C 3.246028 1.488825 2.540882 3.523853 2.992807 10 H 3.528728 2.154354 3.432191 4.169310 3.143244 11 H 4.160654 2.145648 3.017437 4.209566 4.043555 12 H 3.515605 2.158267 2.745914 3.718267 3.010827 13 C 1.489362 3.210163 3.518310 2.534391 2.185087 14 H 2.150639 3.433614 4.120934 3.400104 2.502788 15 H 2.148142 4.140756 4.251146 3.072677 2.612753 16 H 2.161632 3.506308 3.699721 2.709233 3.096905 6 7 8 9 10 6 H 0.000000 7 H 3.083367 0.000000 8 H 3.410223 2.819315 0.000000 9 C 2.190407 2.938031 4.564422 0.000000 10 H 2.471962 3.978402 5.225075 1.097579 0.000000 11 H 2.673206 3.149009 5.175539 1.100355 1.770765 12 H 3.086795 2.917856 4.750234 1.098361 1.764655 13 C 2.861229 4.562366 2.902048 4.362175 4.382808 14 H 2.927410 5.186308 3.923354 4.331602 4.080683 15 H 3.924032 5.232332 3.210032 5.241666 5.256118 16 H 2.938255 4.711475 2.807815 4.823301 4.932583 11 12 13 14 15 11 H 0.000000 12 H 1.768728 0.000000 13 C 5.237190 4.804774 0.000000 14 H 5.209224 4.869215 1.098030 0.000000 15 H 6.180136 5.529995 1.100158 1.770252 0.000000 16 H 5.542970 5.403343 1.098167 1.764629 1.768678 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 0.973868 -0.130825 -0.421858 2 6 0 -0.958750 -0.143412 0.389203 3 6 0 -0.691867 1.227767 0.103072 4 6 0 0.688802 1.223560 -0.101966 5 1 0 0.551979 -0.594578 -1.312507 6 1 0 -0.469774 -0.635244 1.228730 7 1 0 -1.401446 2.014661 -0.042939 8 1 0 1.413036 1.982563 0.118896 9 6 0 -2.184819 -0.815912 -0.121774 10 1 0 -2.065240 -1.905986 -0.167800 11 1 0 -3.049024 -0.607776 0.526772 12 1 0 -2.451308 -0.480026 -1.132992 13 6 0 2.169536 -0.819075 0.139290 14 1 0 1.992050 -1.894950 0.268370 15 1 0 3.040292 -0.708725 -0.523999 16 1 0 2.458817 -0.422561 1.121667 --------------------------------------------------------------------- Rotational constants (GHZ): 6.2478588 2.4972400 1.9356098 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 141.0285638906 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000717 0.000199 -0.001458 Ang= 0.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.836066545075E-01 A.U. after 15 cycles NFock= 14 Conv=0.33D-08 -V/T= 1.0040 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 -0.001643695 0.000523447 -0.000592345 2 6 0.000650401 0.004959214 -0.002333164 3 6 0.006025547 -0.004937775 -0.000664904 4 6 -0.002416036 0.001729684 0.003869281 5 1 -0.001428369 -0.000224038 0.000127221 6 1 -0.001434827 -0.000781653 0.001719184 7 1 -0.000049511 -0.000417155 0.000119779 8 1 -0.001129762 0.001190548 -0.001665150 9 6 0.000041277 -0.001243328 -0.000762077 10 1 -0.000120790 -0.000005800 0.000280311 11 1 0.000077660 -0.000015316 -0.000073335 12 1 -0.000217351 0.000252722 0.000131298 13 6 0.001327214 -0.001127148 0.000182327 14 1 0.000140691 -0.000044035 -0.000306669 15 1 0.000018354 -0.000078896 0.000105164 16 1 0.000159198 0.000219528 -0.000136921 ------------------------------------------------------------------- Cartesian Forces: Max 0.006025547 RMS 0.001694108 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.005111912 RMS 0.001286605 Search for a saddle point. Step number 12 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04678 0.00045 0.00071 0.01168 0.01478 Eigenvalues --- 0.02527 0.03115 0.04587 0.04597 0.04612 Eigenvalues --- 0.04625 0.06618 0.08687 0.08986 0.09209 Eigenvalues --- 0.10137 0.10817 0.10848 0.11377 0.11428 Eigenvalues --- 0.12132 0.12266 0.13075 0.13176 0.16713 Eigenvalues --- 0.17459 0.26016 0.26026 0.26147 0.26152 Eigenvalues --- 0.26337 0.27042 0.27114 0.28051 0.28121 Eigenvalues --- 0.28588 0.33823 0.42544 0.42714 0.51958 Eigenvalues --- 0.63419 1.19878 Eigenvectors required to have negative eigenvalues: D11 D2 D12 D1 D13 1 -0.43035 -0.37739 -0.37523 -0.37288 -0.17397 A7 R4 D10 D9 D5 1 0.16272 -0.14752 0.13491 0.12895 -0.12835 RFO step: Lambda0=1.318368049D-06 Lambda=-6.83245029D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03244139 RMS(Int)= 0.00065703 Iteration 2 RMS(Cart)= 0.00093648 RMS(Int)= 0.00012898 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00012898 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68444 0.00053 0.00000 0.00328 0.00328 2.68772 R2 2.05825 0.00050 0.00000 0.00351 0.00351 2.06176 R3 2.81449 0.00171 0.00000 0.00170 0.00170 2.81619 R4 2.69459 -0.00306 0.00000 -0.01272 -0.01272 2.68187 R5 2.05781 0.00110 0.00000 0.00499 0.00499 2.06280 R6 2.81347 0.00080 0.00000 0.00409 0.00409 2.81756 R7 2.63771 -0.00511 0.00000 -0.00565 -0.00565 2.63207 R8 2.02123 -0.00029 0.00000 0.00215 0.00215 2.02338 R9 2.02596 -0.00028 0.00000 -0.00338 -0.00338 2.02258 R10 2.07412 -0.00002 0.00000 -0.00054 -0.00054 2.07358 R11 2.07937 -0.00011 0.00000 -0.00016 -0.00016 2.07921 R12 2.07560 0.00000 0.00000 -0.00076 -0.00076 2.07484 R13 2.07498 -0.00001 0.00000 -0.00042 -0.00042 2.07455 R14 2.07900 -0.00005 0.00000 -0.00021 -0.00021 2.07879 R15 2.07524 -0.00001 0.00000 -0.00050 -0.00050 2.07474 A1 2.10873 -0.00109 0.00000 -0.00473 -0.00476 2.10398 A2 2.11396 0.00135 0.00000 0.01050 0.01048 2.12444 A3 2.00678 -0.00019 0.00000 -0.00219 -0.00221 2.00457 A4 2.10016 0.00079 0.00000 0.00524 0.00523 2.10539 A5 2.11721 0.00043 0.00000 0.00645 0.00644 2.12365 A6 2.01570 -0.00132 0.00000 -0.01347 -0.01347 2.00223 A7 1.78412 0.00324 0.00000 0.01433 0.01429 1.79842 A8 2.22772 -0.00192 0.00000 -0.00902 -0.00906 2.21866 A9 2.26318 -0.00145 0.00000 -0.00725 -0.00729 2.25590 A10 1.80745 -0.00322 0.00000 -0.01566 -0.01614 1.79131 A11 2.19669 0.00285 0.00000 0.02381 0.02337 2.22006 A12 2.25985 0.00079 0.00000 0.00246 0.00193 2.26178 A13 1.95334 0.00007 0.00000 -0.00183 -0.00183 1.95151 A14 1.93805 -0.00011 0.00000 -0.00086 -0.00086 1.93718 A15 1.95805 0.00007 0.00000 0.00158 0.00158 1.95963 A16 1.87354 -0.00011 0.00000 -0.00222 -0.00223 1.87132 A17 1.86664 0.00022 0.00000 0.00568 0.00567 1.87231 A18 1.86945 -0.00014 0.00000 -0.00232 -0.00232 1.86713 A19 1.94691 0.00005 0.00000 -0.00071 -0.00071 1.94621 A20 1.94110 0.00007 0.00000 -0.00033 -0.00033 1.94077 A21 1.96240 -0.00002 0.00000 -0.00070 -0.00070 1.96170 A22 1.87244 -0.00019 0.00000 -0.00209 -0.00209 1.87035 A23 1.86628 0.00022 0.00000 0.00484 0.00483 1.87112 A24 1.86986 -0.00015 0.00000 -0.00092 -0.00092 1.86894 D1 1.09571 -0.00219 0.00000 -0.04173 -0.04194 1.05377 D2 -2.23936 -0.00012 0.00000 0.01039 0.01062 -2.22874 D3 -2.40947 -0.00198 0.00000 -0.03048 -0.03071 -2.44018 D4 0.53864 0.00010 0.00000 0.02163 0.02185 0.56049 D5 2.60772 0.00016 0.00000 -0.03516 -0.03517 2.57255 D6 -1.58573 0.00001 0.00000 -0.03850 -0.03851 -1.62424 D7 0.51124 -0.00015 0.00000 -0.04040 -0.04040 0.47084 D8 -0.87752 0.00017 0.00000 -0.02523 -0.02522 -0.90274 D9 1.21222 0.00001 0.00000 -0.02857 -0.02857 1.18365 D10 -2.97399 -0.00014 0.00000 -0.03047 -0.03046 -3.00445 D11 1.02321 0.00185 0.00000 0.01423 0.01424 1.03744 D12 -2.24566 0.00082 0.00000 -0.00101 -0.00099 -2.24665 D13 -2.46828 0.00124 0.00000 0.00556 0.00555 -2.46273 D14 0.54604 0.00022 0.00000 -0.00968 -0.00968 0.53636 D15 2.74878 0.00027 0.00000 -0.03584 -0.03585 2.71293 D16 -1.44102 0.00010 0.00000 -0.04049 -0.04050 -1.48152 D17 0.65034 -0.00011 0.00000 -0.04298 -0.04299 0.60736 D18 -0.72677 0.00007 0.00000 -0.04079 -0.04078 -0.76755 D19 1.36661 -0.00010 0.00000 -0.04544 -0.04543 1.32118 D20 -2.82521 -0.00030 0.00000 -0.04793 -0.04792 -2.87313 D21 0.37601 0.00053 0.00000 0.01178 0.01160 0.38761 D22 -2.56230 -0.00194 0.00000 -0.04618 -0.04600 -2.60829 D23 -2.63462 0.00163 0.00000 0.02759 0.02741 -2.60721 D24 0.71026 -0.00084 0.00000 -0.03037 -0.03018 0.68007 Item Value Threshold Converged? Maximum Force 0.005112 0.000450 NO RMS Force 0.001287 0.000300 NO Maximum Displacement 0.100489 0.001800 NO RMS Displacement 0.032709 0.001200 NO Predicted change in Energy=-3.500285D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.986436 -0.110507 -0.366680 2 6 0 -0.977955 -0.132219 0.356291 3 6 0 -0.697740 1.230317 0.075117 4 6 0 0.688743 1.245318 -0.056846 5 1 0 0.572937 -0.578595 -1.261260 6 1 0 -0.547893 -0.618883 1.233651 7 1 0 -1.406099 2.007075 -0.128188 8 1 0 1.386151 2.027691 0.160102 9 6 0 -2.169105 -0.821204 -0.217742 10 1 0 -2.023603 -1.907292 -0.275137 11 1 0 -3.062364 -0.644454 0.399867 12 1 0 -2.405129 -0.469866 -1.230841 13 6 0 2.170588 -0.805004 0.213273 14 1 0 1.973853 -1.873671 0.369550 15 1 0 3.042115 -0.729508 -0.453696 16 1 0 2.468917 -0.384532 1.182601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.093320 0.000000 3 C 2.197600 1.419185 0.000000 4 C 1.422280 2.201402 1.392829 0.000000 5 H 1.091037 2.284948 2.583154 2.188763 0.000000 6 H 2.274571 1.091584 2.187281 2.582614 2.735410 7 H 3.203944 2.234861 1.070728 2.230185 3.447626 8 H 2.238116 3.208223 2.232852 1.070305 3.078037 9 C 3.238011 1.490991 2.541540 3.530396 2.943907 10 H 3.506729 2.154754 3.424205 4.164543 3.078944 11 H 4.155175 2.146869 3.035075 4.225000 3.997387 12 H 3.518327 2.160976 2.740680 3.727219 2.980206 13 C 1.490264 3.222796 3.519790 2.544140 2.185863 14 H 2.150761 3.427244 4.105952 3.400208 2.509846 15 H 2.148615 4.144127 4.255240 3.097707 2.602263 16 H 2.161737 3.553502 3.723167 2.713238 3.099170 6 7 8 9 10 6 H 0.000000 7 H 3.080061 0.000000 8 H 3.449259 2.807169 0.000000 9 C 2.185362 2.930761 4.571522 0.000000 10 H 2.472683 3.965498 5.224935 1.097293 0.000000 11 H 2.649229 3.170593 5.194914 1.100270 1.769016 12 H 3.089540 2.889488 4.748296 1.097959 1.767802 13 C 2.909631 4.562573 2.939783 4.361075 4.364037 14 H 2.946246 5.170301 3.950935 4.314708 4.049248 15 H 3.968317 5.232729 3.274310 5.217365 5.203898 16 H 3.026329 4.738533 2.834908 4.864452 4.962513 11 12 13 14 15 11 H 0.000000 12 H 1.766819 0.000000 13 C 5.238739 4.809882 0.000000 14 H 5.184147 4.869025 1.097805 0.000000 15 H 6.164452 5.508524 1.100049 1.768623 0.000000 16 H 5.592433 5.439514 1.097904 1.767392 1.767776 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 0.970022 -0.128328 -0.405877 2 6 0 -0.963712 -0.134849 0.395757 3 6 0 -0.687236 1.224617 0.096596 4 6 0 0.692861 1.230731 -0.091199 5 1 0 0.518106 -0.598280 -1.280679 6 1 0 -0.501428 -0.619802 1.257540 7 1 0 -1.398741 2.004579 -0.081949 8 1 0 1.402935 2.009984 0.093492 9 6 0 -2.180980 -0.819513 -0.126305 10 1 0 -2.044155 -1.906712 -0.183992 11 1 0 -3.047580 -0.634460 0.525888 12 1 0 -2.455638 -0.471694 -1.130844 13 6 0 2.172584 -0.827035 0.129417 14 1 0 1.976172 -1.893742 0.298925 15 1 0 3.016929 -0.759959 -0.572502 16 1 0 2.512167 -0.403649 1.083786 --------------------------------------------------------------------- Rotational constants (GHZ): 6.2272816 2.5004862 1.9329244 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 141.0276342920 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001101 -0.000559 0.000303 Ang= 0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.832620196942E-01 A.U. after 14 cycles NFock= 13 Conv=0.41D-08 -V/T= 1.0040 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 0.000400297 0.000679177 0.000253965 2 6 -0.000659326 -0.001212207 0.000355919 3 6 0.000920447 0.001626055 -0.000818106 4 6 -0.000779484 -0.001274261 0.000188636 5 1 0.000085997 -0.000061275 -0.000131852 6 1 -0.000399933 0.000072463 0.000274134 7 1 -0.000144202 0.000133253 0.000527030 8 1 -0.000061734 0.000035918 -0.000378360 9 6 0.000159206 0.000035903 -0.000157518 10 1 0.000017917 -0.000005027 -0.000017673 11 1 0.000005368 0.000003948 0.000016823 12 1 -0.000017278 0.000013111 -0.000014675 13 6 0.000350768 -0.000041594 -0.000099287 14 1 0.000033754 -0.000032359 -0.000031248 15 1 0.000018209 0.000017412 0.000015082 16 1 0.000069994 0.000009484 0.000017129 ------------------------------------------------------------------- Cartesian Forces: Max 0.001626055 RMS 0.000458140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002290532 RMS 0.000467233 Search for a saddle point. Step number 13 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04692 -0.00022 0.00063 0.01201 0.01553 Eigenvalues --- 0.02522 0.03078 0.04587 0.04597 0.04612 Eigenvalues --- 0.04625 0.06453 0.08697 0.08977 0.09252 Eigenvalues --- 0.10139 0.10816 0.10849 0.11376 0.11437 Eigenvalues --- 0.12128 0.12269 0.13091 0.13191 0.16962 Eigenvalues --- 0.17465 0.26016 0.26026 0.26147 0.26152 Eigenvalues --- 0.26336 0.27042 0.27115 0.28053 0.28122 Eigenvalues --- 0.28609 0.33820 0.42546 0.42723 0.51966 Eigenvalues --- 0.63356 1.19976 Eigenvectors required to have negative eigenvalues: D11 D2 D1 D12 D13 1 0.42924 0.37640 0.37635 0.37592 0.17225 A7 R4 D5 D6 D10 1 -0.16257 0.14623 0.13258 0.13137 -0.13067 RFO step: Lambda0=4.356711118D-07 Lambda=-3.81556186D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11112667 RMS(Int)= 0.05265006 Iteration 2 RMS(Cart)= 0.07033499 RMS(Int)= 0.00504887 Iteration 3 RMS(Cart)= 0.00523020 RMS(Int)= 0.00017716 Iteration 4 RMS(Cart)= 0.00002116 RMS(Int)= 0.00017632 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017632 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68772 -0.00035 0.00000 -0.02196 -0.02196 2.66576 R2 2.06176 0.00010 0.00000 0.00239 0.00239 2.06415 R3 2.81619 0.00036 0.00000 -0.00003 -0.00003 2.81616 R4 2.68187 0.00132 0.00000 0.02161 0.02161 2.70348 R5 2.06280 0.00003 0.00000 -0.00499 -0.00499 2.05780 R6 2.81756 -0.00009 0.00000 -0.00538 -0.00538 2.81219 R7 2.63207 0.00013 0.00000 -0.01194 -0.01194 2.62012 R8 2.02338 0.00009 0.00000 -0.00072 -0.00072 2.02267 R9 2.02258 -0.00009 0.00000 0.00384 0.00384 2.02643 R10 2.07358 0.00001 0.00000 0.00239 0.00239 2.07598 R11 2.07921 0.00001 0.00000 -0.00011 -0.00011 2.07910 R12 2.07484 0.00002 0.00000 0.00011 0.00011 2.07495 R13 2.07455 0.00002 0.00000 0.00069 0.00069 2.07525 R14 2.07879 0.00001 0.00000 0.00013 0.00013 2.07892 R15 2.07474 0.00004 0.00000 0.00013 0.00013 2.07487 A1 2.10398 0.00013 0.00000 0.00404 0.00399 2.10797 A2 2.12444 -0.00010 0.00000 0.00457 0.00452 2.12896 A3 2.00457 -0.00010 0.00000 -0.00305 -0.00311 2.00146 A4 2.10539 0.00016 0.00000 0.00143 0.00131 2.10670 A5 2.12365 -0.00019 0.00000 -0.00231 -0.00241 2.12124 A6 2.00223 0.00000 0.00000 0.00883 0.00874 2.01097 A7 1.79842 0.00136 0.00000 -0.00762 -0.00821 1.79020 A8 2.21866 -0.00077 0.00000 -0.00069 -0.00130 2.21736 A9 2.25590 -0.00058 0.00000 0.01681 0.01625 2.27215 A10 1.79131 0.00229 0.00000 0.03333 0.03297 1.82427 A11 2.22006 -0.00115 0.00000 -0.00783 -0.00817 2.21189 A12 2.26178 -0.00107 0.00000 -0.01897 -0.01935 2.24243 A13 1.95151 -0.00001 0.00000 -0.00917 -0.00917 1.94234 A14 1.93718 -0.00002 0.00000 0.00476 0.00473 1.94192 A15 1.95963 0.00001 0.00000 0.00575 0.00573 1.96536 A16 1.87132 0.00002 0.00000 -0.00338 -0.00338 1.86793 A17 1.87231 0.00000 0.00000 -0.00132 -0.00132 1.87099 A18 1.86713 0.00000 0.00000 0.00331 0.00326 1.87039 A19 1.94621 0.00003 0.00000 -0.00187 -0.00188 1.94433 A20 1.94077 -0.00002 0.00000 -0.00175 -0.00175 1.93902 A21 1.96170 0.00007 0.00000 0.00425 0.00425 1.96595 A22 1.87035 -0.00002 0.00000 -0.00173 -0.00174 1.86862 A23 1.87112 -0.00001 0.00000 0.00065 0.00065 1.87177 A24 1.86894 -0.00005 0.00000 0.00035 0.00035 1.86928 D1 1.05377 -0.00024 0.00000 -0.06052 -0.06068 0.99309 D2 -2.22874 0.00019 0.00000 -0.01602 -0.01591 -2.24465 D3 -2.44018 -0.00050 0.00000 -0.04223 -0.04233 -2.48251 D4 0.56049 -0.00007 0.00000 0.00228 0.00243 0.56293 D5 2.57255 0.00014 0.00000 -0.17023 -0.17022 2.40233 D6 -1.62424 0.00011 0.00000 -0.17485 -0.17484 -1.79908 D7 0.47084 0.00008 0.00000 -0.17271 -0.17270 0.29814 D8 -0.90274 -0.00006 0.00000 -0.15166 -0.15168 -1.05442 D9 1.18365 -0.00008 0.00000 -0.15629 -0.15629 1.02736 D10 -3.00445 -0.00012 0.00000 -0.15415 -0.15416 3.12457 D11 1.03744 0.00034 0.00000 0.01018 0.01040 1.04784 D12 -2.24665 0.00041 0.00000 0.07053 0.07035 -2.17631 D13 -2.46273 0.00024 0.00000 0.03845 0.03863 -2.42409 D14 0.53636 0.00032 0.00000 0.09880 0.09858 0.63494 D15 2.71293 0.00001 0.00000 -0.37756 -0.37758 2.33535 D16 -1.48152 0.00002 0.00000 -0.38475 -0.38480 -1.86631 D17 0.60736 0.00001 0.00000 -0.37337 -0.37338 0.23398 D18 -0.76755 -0.00004 0.00000 -0.35210 -0.35208 -1.11963 D19 1.32118 -0.00004 0.00000 -0.35930 -0.35929 0.96189 D20 -2.87313 -0.00004 0.00000 -0.34792 -0.34787 3.06219 D21 0.38761 0.00017 0.00000 0.00863 0.00874 0.39635 D22 -2.60829 -0.00028 0.00000 -0.03883 -0.03851 -2.64680 D23 -2.60721 0.00011 0.00000 -0.05145 -0.05177 -2.65898 D24 0.68007 -0.00034 0.00000 -0.09891 -0.09902 0.58106 Item Value Threshold Converged? Maximum Force 0.002291 0.000450 NO RMS Force 0.000467 0.000300 NO Maximum Displacement 0.621013 0.001800 NO RMS Displacement 0.163951 0.001200 NO Predicted change in Energy=-3.668648D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.992811 -0.134581 -0.334876 2 6 0 -1.011498 -0.115678 0.363829 3 6 0 -0.696089 1.242726 0.044563 4 6 0 0.686119 1.214810 -0.060942 5 1 0 0.559487 -0.641804 -1.199793 6 1 0 -0.615681 -0.581354 1.265089 7 1 0 -1.387212 2.037992 -0.143978 8 1 0 1.385321 2.007390 0.120291 9 6 0 -2.177766 -0.808479 -0.248072 10 1 0 -1.904377 -1.811263 -0.603763 11 1 0 -2.992981 -0.935979 0.479689 12 1 0 -2.591440 -0.261412 -1.105528 13 6 0 2.192313 -0.804302 0.242628 14 1 0 1.956882 -1.819796 0.588067 15 1 0 2.993616 -0.895503 -0.505608 16 1 0 2.610345 -0.258098 1.098463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.122688 0.000000 3 C 2.212088 1.430621 0.000000 4 C 1.410658 2.198303 1.386510 0.000000 5 H 1.092303 2.278095 2.583863 2.181750 0.000000 6 H 2.312302 1.088941 2.196227 2.584423 2.731358 7 H 3.228161 2.244398 1.070349 2.232314 3.476448 8 H 2.224698 3.211148 2.218719 1.072339 3.072922 9 C 3.242566 1.488145 2.547242 3.511489 2.902776 10 H 3.358164 2.146736 3.347706 4.020254 2.791687 11 H 4.146359 2.147695 3.195591 4.295807 3.940461 12 H 3.668358 2.162514 2.679085 3.743366 3.175206 13 C 1.490249 3.279222 3.545761 2.537240 2.184743 14 H 2.149699 3.430099 4.088116 3.353339 2.556720 15 H 2.147410 4.171928 4.299841 3.158431 2.543863 16 H 2.164748 3.698340 3.780963 2.686321 3.104066 6 7 8 9 10 6 H 0.000000 7 H 3.072735 0.000000 8 H 3.466434 2.785267 0.000000 9 C 2.186630 2.956046 4.556358 0.000000 10 H 2.581864 3.910962 5.092001 1.098559 0.000000 11 H 2.528669 3.436852 5.287921 1.100212 1.767781 12 H 3.102549 2.768032 4.739697 1.098016 1.768010 13 C 2.996659 4.587058 2.927767 4.397544 4.302699 14 H 2.934311 5.157653 3.897801 4.337880 4.041022 15 H 4.032503 5.284678 3.377152 5.178522 4.983833 16 H 3.246460 4.774531 2.754985 5.004206 5.068788 11 12 13 14 15 11 H 0.000000 12 H 1.768950 0.000000 13 C 5.192381 4.999655 0.000000 14 H 5.029317 5.097456 1.098173 0.000000 15 H 6.067272 5.652860 1.100118 1.767840 0.000000 16 H 5.677998 5.649439 1.097973 1.768168 1.768114 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 0.975940 -0.138702 -0.387642 2 6 0 -0.988877 -0.129343 0.415606 3 6 0 -0.696856 1.230671 0.081299 4 6 0 0.677995 1.209117 -0.096835 5 1 0 0.499987 -0.647390 -1.228969 6 1 0 -0.544067 -0.593736 1.294399 7 1 0 -1.400533 2.022888 -0.069949 8 1 0 1.382176 2.004770 0.047997 9 6 0 -2.182594 -0.827096 -0.134630 10 1 0 -1.923776 -1.828415 -0.505044 11 1 0 -2.957786 -0.958734 0.634925 12 1 0 -2.643298 -0.281419 -0.968674 13 6 0 2.207193 -0.803286 0.125374 14 1 0 1.994865 -1.820044 0.481891 15 1 0 2.968403 -0.890397 -0.664075 16 1 0 2.667221 -0.255682 0.958470 --------------------------------------------------------------------- Rotational constants (GHZ): 6.2866381 2.4635875 1.9160322 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 140.8604323925 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.000310 -0.002578 -0.003750 Ang= 0.52 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.835412620434E-01 A.U. after 15 cycles NFock= 14 Conv=0.29D-08 -V/T= 1.0040 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 0.002314405 -0.004479770 -0.001180543 2 6 -0.001364497 0.009382201 -0.002924350 3 6 -0.007575799 -0.010483027 0.005725328 4 6 0.005698187 0.007272767 -0.001420368 5 1 0.000101509 -0.000372579 0.000550318 6 1 0.001258771 -0.000296265 -0.000698159 7 1 0.000268723 -0.000860984 -0.001687886 8 1 0.000748049 -0.000074056 0.001089873 9 6 -0.001742245 0.000034962 0.001247559 10 1 0.000129569 0.000118042 0.000006238 11 1 -0.000251779 -0.000171894 -0.000318165 12 1 0.000069366 -0.000106550 -0.000104836 13 6 0.000578802 0.000142257 -0.000568276 14 1 -0.000207124 0.000137223 0.000050063 15 1 0.000170958 -0.000119696 0.000174662 16 1 -0.000196897 -0.000122632 0.000058542 ------------------------------------------------------------------- Cartesian Forces: Max 0.010483027 RMS 0.002980666 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.009226124 RMS 0.002113818 Search for a saddle point. Step number 14 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04728 0.00033 0.00078 0.01212 0.01554 Eigenvalues --- 0.02521 0.03087 0.04587 0.04597 0.04612 Eigenvalues --- 0.04625 0.06484 0.08758 0.08960 0.09296 Eigenvalues --- 0.10130 0.10815 0.10845 0.11376 0.11440 Eigenvalues --- 0.12128 0.12269 0.13094 0.13192 0.16999 Eigenvalues --- 0.17470 0.26016 0.26026 0.26147 0.26152 Eigenvalues --- 0.26336 0.27042 0.27115 0.28052 0.28122 Eigenvalues --- 0.28615 0.33837 0.42556 0.42722 0.51997 Eigenvalues --- 0.63367 1.20019 Eigenvectors required to have negative eigenvalues: D11 D1 D2 D12 D13 1 0.42675 0.37997 0.37566 0.36670 0.16905 D16 D15 A7 D17 D5 1 0.16284 0.16139 -0.16123 0.16014 0.14926 RFO step: Lambda0=5.051680473D-04 Lambda=-9.46320349D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05124947 RMS(Int)= 0.00178403 Iteration 2 RMS(Cart)= 0.00194577 RMS(Int)= 0.00010702 Iteration 3 RMS(Cart)= 0.00000213 RMS(Int)= 0.00010700 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010700 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66576 0.00538 0.00000 0.02782 0.02782 2.69358 R2 2.06415 -0.00030 0.00000 -0.00308 -0.00308 2.06108 R3 2.81616 0.00015 0.00000 0.00153 0.00153 2.81770 R4 2.70348 -0.00871 0.00000 -0.01798 -0.01798 2.68551 R5 2.05780 0.00001 0.00000 0.00328 0.00328 2.06108 R6 2.81219 0.00112 0.00000 0.00493 0.00493 2.81712 R7 2.62012 0.00923 0.00000 0.00581 0.00581 2.62593 R8 2.02267 -0.00052 0.00000 0.00115 0.00115 2.02382 R9 2.02643 0.00062 0.00000 -0.00295 -0.00295 2.02348 R10 2.07598 -0.00008 0.00000 -0.00049 -0.00049 2.07549 R11 2.07910 0.00000 0.00000 -0.00114 -0.00114 2.07796 R12 2.07495 0.00000 0.00000 -0.00007 -0.00007 2.07488 R13 2.07525 -0.00007 0.00000 -0.00005 -0.00005 2.07520 R14 2.07892 0.00002 0.00000 -0.00064 -0.00064 2.07828 R15 2.07487 -0.00009 0.00000 -0.00011 -0.00011 2.07476 A1 2.10797 0.00060 0.00000 -0.00234 -0.00256 2.10541 A2 2.12896 -0.00025 0.00000 -0.00853 -0.00875 2.12021 A3 2.00146 -0.00032 0.00000 0.00028 0.00005 2.00151 A4 2.10670 -0.00036 0.00000 -0.00590 -0.00606 2.10064 A5 2.12124 0.00036 0.00000 0.00226 0.00211 2.12335 A6 2.01097 -0.00001 0.00000 -0.00552 -0.00568 2.00529 A7 1.79020 0.00668 0.00000 0.00947 0.00928 1.79949 A8 2.21736 -0.00341 0.00000 -0.00225 -0.00244 2.21491 A9 2.27215 -0.00326 0.00000 -0.00999 -0.01016 2.26199 A10 1.82427 0.00281 0.00000 -0.02846 -0.02870 1.79557 A11 2.21189 -0.00186 0.00000 0.00279 0.00259 2.21448 A12 2.24243 -0.00100 0.00000 0.02210 0.02182 2.26426 A13 1.94234 -0.00037 0.00000 -0.00065 -0.00065 1.94169 A14 1.94192 0.00074 0.00000 0.00237 0.00237 1.94428 A15 1.96536 -0.00004 0.00000 -0.00197 -0.00197 1.96339 A16 1.86793 -0.00012 0.00000 0.00167 0.00166 1.86960 A17 1.87099 -0.00003 0.00000 -0.00164 -0.00164 1.86935 A18 1.87039 -0.00021 0.00000 0.00030 0.00030 1.87069 A19 1.94433 -0.00040 0.00000 -0.00097 -0.00097 1.94336 A20 1.93902 0.00055 0.00000 0.00275 0.00275 1.94177 A21 1.96595 -0.00012 0.00000 -0.00173 -0.00174 1.96421 A22 1.86862 0.00001 0.00000 0.00156 0.00155 1.87017 A23 1.87177 0.00001 0.00000 -0.00174 -0.00174 1.87002 A24 1.86928 -0.00004 0.00000 0.00019 0.00020 1.86948 D1 0.99309 0.00010 0.00000 0.07066 0.07047 1.06356 D2 -2.24465 -0.00044 0.00000 0.03433 0.03447 -2.21018 D3 -2.48251 0.00014 0.00000 0.03242 0.03228 -2.45023 D4 0.56293 -0.00040 0.00000 -0.00391 -0.00371 0.55922 D5 2.40233 -0.00024 0.00000 0.08454 0.08454 2.48687 D6 -1.79908 -0.00012 0.00000 0.08770 0.08769 -1.71138 D7 0.29814 0.00013 0.00000 0.08870 0.08869 0.38683 D8 -1.05442 -0.00003 0.00000 0.04812 0.04813 -1.00629 D9 1.02736 0.00008 0.00000 0.05128 0.05128 1.07864 D10 3.12457 0.00033 0.00000 0.05228 0.05228 -3.10633 D11 1.04784 -0.00134 0.00000 0.02917 0.02921 1.07705 D12 -2.17631 -0.00128 0.00000 -0.00403 -0.00410 -2.18040 D13 -2.42409 -0.00138 0.00000 -0.00504 -0.00498 -2.42907 D14 0.63494 -0.00132 0.00000 -0.03825 -0.03828 0.59666 D15 2.33535 -0.00005 0.00000 0.09428 0.09427 2.42962 D16 -1.86631 0.00005 0.00000 0.09752 0.09751 -1.76880 D17 0.23398 0.00028 0.00000 0.09822 0.09821 0.33219 D18 -1.11963 -0.00016 0.00000 0.06165 0.06165 -1.05798 D19 0.96189 -0.00006 0.00000 0.06489 0.06490 1.02679 D20 3.06219 0.00017 0.00000 0.06559 0.06559 3.12778 D21 0.39635 -0.00019 0.00000 -0.02139 -0.02148 0.37487 D22 -2.64680 0.00043 0.00000 0.01735 0.01755 -2.62925 D23 -2.65898 -0.00026 0.00000 0.01273 0.01252 -2.64646 D24 0.58106 0.00035 0.00000 0.05147 0.05156 0.63261 Item Value Threshold Converged? Maximum Force 0.009226 0.000450 NO RMS Force 0.002114 0.000300 NO Maximum Displacement 0.150252 0.001800 NO RMS Displacement 0.051117 0.001200 NO Predicted change in Energy=-2.540261D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.980289 -0.132147 -0.351497 2 6 0 -0.989346 -0.117484 0.359945 3 6 0 -0.692740 1.238894 0.056940 4 6 0 0.690268 1.236364 -0.078045 5 1 0 0.570945 -0.620872 -1.236460 6 1 0 -0.591060 -0.580215 1.263729 7 1 0 -1.395891 2.023759 -0.134150 8 1 0 1.397602 2.018328 0.108453 9 6 0 -2.166513 -0.812647 -0.234506 10 1 0 -1.916392 -1.842088 -0.524253 11 1 0 -3.000733 -0.870952 0.479508 12 1 0 -2.543457 -0.306740 -1.133132 13 6 0 2.170574 -0.808838 0.238904 14 1 0 1.945458 -1.848844 0.510268 15 1 0 3.008903 -0.833443 -0.472514 16 1 0 2.531944 -0.308409 1.146869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.094237 0.000000 3 C 2.201273 1.421109 0.000000 4 C 1.425381 2.201328 1.389583 0.000000 5 H 1.090675 2.288322 2.593938 2.192143 0.000000 6 H 2.297577 1.090677 2.185369 2.596559 2.757327 7 H 3.215805 2.234800 1.070957 2.230515 3.475285 8 H 2.238358 3.212859 2.231524 1.070780 3.075310 9 C 3.221666 1.490754 2.542787 3.519109 2.921364 10 H 3.368160 2.148367 3.365644 4.058404 2.861023 11 H 4.133393 2.151206 3.155447 4.286623 3.970386 12 H 3.613616 2.163414 2.688942 3.735151 3.131909 13 C 1.491061 3.236930 3.524895 2.544526 2.184226 14 H 2.149707 3.410759 4.086530 3.382326 2.539342 15 H 2.149822 4.146273 4.275168 3.133014 2.563677 16 H 2.164209 3.613195 3.739074 2.697871 3.102161 6 7 8 9 10 6 H 0.000000 7 H 3.063087 0.000000 8 H 3.470139 2.804013 0.000000 9 C 2.186501 2.940940 4.564532 0.000000 10 H 2.558458 3.920188 5.126956 1.098300 0.000000 11 H 2.550697 3.366222 5.275507 1.099608 1.768173 12 H 3.103480 2.783181 4.741246 1.097979 1.766702 13 C 2.954515 4.569732 2.933832 4.362850 4.284076 14 H 2.934459 5.155283 3.926401 4.305427 3.998020 15 H 4.004797 5.261207 3.326622 5.180928 5.027780 16 H 3.136987 4.744249 2.789040 4.923205 4.993246 11 12 13 14 15 11 H 0.000000 12 H 1.768629 0.000000 13 C 5.177274 4.935248 0.000000 14 H 5.042025 5.022868 1.098148 0.000000 15 H 6.084692 5.616274 1.099780 1.768563 0.000000 16 H 5.601101 5.564000 1.097915 1.766965 1.767922 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 0.963222 -0.139285 -0.398078 2 6 0 -0.969912 -0.130200 0.407364 3 6 0 -0.689416 1.227938 0.096989 4 6 0 0.685498 1.227583 -0.104388 5 1 0 0.512200 -0.624228 -1.264670 6 1 0 -0.528197 -0.596803 1.288695 7 1 0 -1.401633 2.012929 -0.056261 8 1 0 1.400301 2.009428 0.051636 9 6 0 -2.173710 -0.823815 -0.133113 10 1 0 -1.936919 -1.851583 -0.439523 11 1 0 -2.972557 -0.886455 0.619919 12 1 0 -2.593897 -0.314037 -1.010112 13 6 0 2.181128 -0.817472 0.131102 14 1 0 1.970239 -1.859012 0.407960 15 1 0 2.984277 -0.837750 -0.619935 16 1 0 2.585328 -0.320988 1.023034 --------------------------------------------------------------------- Rotational constants (GHZ): 6.2209483 2.4992436 1.9336307 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 140.9983693910 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001648 0.000782 0.001755 Ang= -0.29 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.832678225630E-01 A.U. after 14 cycles NFock= 13 Conv=0.76D-08 -V/T= 1.0040 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 -0.001735707 0.001176647 0.000950338 2 6 0.001784826 -0.002693673 -0.000371736 3 6 0.001265720 0.003384542 0.000013040 4 6 -0.000812209 -0.001525659 0.000016720 5 1 -0.000027092 0.000259564 -0.000231287 6 1 0.000277614 -0.000349095 -0.000019772 7 1 0.000112774 0.000023898 -0.000396250 8 1 -0.000209457 0.000073493 -0.000372767 9 6 0.000048754 -0.000173630 0.000044812 10 1 -0.000018543 -0.000012891 0.000076306 11 1 -0.000009840 0.000054781 -0.000009977 12 1 -0.000016514 -0.000012898 0.000016083 13 6 -0.000601553 -0.000248736 0.000352314 14 1 0.000045728 0.000002222 -0.000030378 15 1 -0.000032259 0.000043885 -0.000023959 16 1 -0.000072244 -0.000002451 -0.000013488 ------------------------------------------------------------------- Cartesian Forces: Max 0.003384542 RMS 0.000831777 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.005027003 RMS 0.001216667 Search for a saddle point. Step number 15 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05490 0.00044 0.00129 0.01201 0.01546 Eigenvalues --- 0.02528 0.03068 0.04587 0.04597 0.04612 Eigenvalues --- 0.04629 0.06496 0.08747 0.08990 0.09268 Eigenvalues --- 0.10157 0.10817 0.10851 0.11379 0.11444 Eigenvalues --- 0.12128 0.12275 0.13121 0.13199 0.17094 Eigenvalues --- 0.17493 0.26016 0.26028 0.26147 0.26152 Eigenvalues --- 0.26352 0.27042 0.27116 0.28052 0.28123 Eigenvalues --- 0.28625 0.33953 0.42570 0.42733 0.52076 Eigenvalues --- 0.63355 1.20193 Eigenvectors required to have negative eigenvalues: D11 D1 D2 D12 D16 1 0.41287 0.38450 0.36940 0.33319 0.20267 D15 D17 D6 D5 D7 1 0.20062 0.19867 0.18447 0.18429 0.17766 RFO step: Lambda0=1.392278265D-04 Lambda=-1.96136763D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02612501 RMS(Int)= 0.00040426 Iteration 2 RMS(Cart)= 0.00044920 RMS(Int)= 0.00004505 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00004505 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69358 -0.00187 0.00000 -0.01408 -0.01408 2.67950 R2 2.06108 0.00008 0.00000 0.00248 0.00248 2.06356 R3 2.81770 -0.00032 0.00000 -0.00120 -0.00120 2.81650 R4 2.68551 0.00255 0.00000 0.00415 0.00415 2.68965 R5 2.06108 0.00023 0.00000 0.00219 0.00219 2.06327 R6 2.81712 0.00001 0.00000 -0.00074 -0.00074 2.81638 R7 2.62593 -0.00349 0.00000 0.00287 0.00287 2.62880 R8 2.02382 0.00001 0.00000 -0.00092 -0.00092 2.02289 R9 2.02348 -0.00015 0.00000 0.00035 0.00035 2.02383 R10 2.07549 -0.00001 0.00000 -0.00047 -0.00047 2.07502 R11 2.07796 0.00000 0.00000 0.00059 0.00059 2.07854 R12 2.07488 -0.00001 0.00000 -0.00010 -0.00010 2.07478 R13 2.07520 -0.00002 0.00000 -0.00041 -0.00041 2.07479 R14 2.07828 -0.00001 0.00000 0.00037 0.00037 2.07865 R15 2.07476 -0.00004 0.00000 -0.00005 -0.00005 2.07471 A1 2.10541 -0.00059 0.00000 -0.00309 -0.00322 2.10219 A2 2.12021 0.00054 0.00000 0.01009 0.00997 2.13018 A3 2.00151 0.00014 0.00000 0.00170 0.00158 2.00310 A4 2.10064 0.00002 0.00000 0.00671 0.00666 2.10730 A5 2.12335 0.00028 0.00000 0.00304 0.00299 2.12634 A6 2.00529 -0.00026 0.00000 -0.00391 -0.00398 2.00131 A7 1.79949 -0.00503 0.00000 -0.00343 -0.00355 1.79593 A8 2.21491 0.00261 0.00000 0.00191 0.00178 2.21669 A9 2.26199 0.00234 0.00000 -0.00168 -0.00180 2.26019 A10 1.79557 -0.00446 0.00000 0.00765 0.00762 1.80320 A11 2.21448 0.00233 0.00000 0.00227 0.00224 2.21672 A12 2.26426 0.00203 0.00000 -0.00811 -0.00815 2.25611 A13 1.94169 0.00000 0.00000 0.00205 0.00205 1.94374 A14 1.94428 -0.00004 0.00000 -0.00210 -0.00210 1.94218 A15 1.96339 0.00004 0.00000 0.00023 0.00023 1.96362 A16 1.86960 0.00000 0.00000 -0.00024 -0.00024 1.86936 A17 1.86935 0.00002 0.00000 0.00181 0.00180 1.87116 A18 1.87069 -0.00003 0.00000 -0.00177 -0.00177 1.86892 A19 1.94336 0.00008 0.00000 0.00108 0.00108 1.94444 A20 1.94177 -0.00008 0.00000 0.00004 0.00004 1.94181 A21 1.96421 -0.00007 0.00000 -0.00145 -0.00145 1.96277 A22 1.87017 0.00000 0.00000 -0.00056 -0.00056 1.86961 A23 1.87002 0.00001 0.00000 0.00139 0.00140 1.87142 A24 1.86948 0.00006 0.00000 -0.00048 -0.00048 1.86900 D1 1.06356 0.00061 0.00000 -0.02959 -0.02961 1.03395 D2 -2.21018 0.00000 0.00000 -0.01677 -0.01672 -2.22690 D3 -2.45023 0.00092 0.00000 -0.00144 -0.00149 -2.45172 D4 0.55922 0.00031 0.00000 0.01138 0.01140 0.57061 D5 2.48687 -0.00003 0.00000 0.01629 0.01627 2.50314 D6 -1.71138 -0.00003 0.00000 0.01633 0.01630 -1.69508 D7 0.38683 -0.00005 0.00000 0.01474 0.01471 0.40155 D8 -1.00629 0.00011 0.00000 0.04179 0.04181 -0.96448 D9 1.07864 0.00011 0.00000 0.04183 0.04185 1.12049 D10 -3.10633 0.00009 0.00000 0.04024 0.04026 -3.06607 D11 1.07705 0.00008 0.00000 -0.04202 -0.04204 1.03501 D12 -2.18040 -0.00050 0.00000 -0.06939 -0.06944 -2.24984 D13 -2.42907 0.00016 0.00000 -0.02379 -0.02374 -2.45281 D14 0.59666 -0.00043 0.00000 -0.05115 -0.05113 0.54553 D15 2.42962 0.00001 0.00000 0.04577 0.04579 2.47541 D16 -1.76880 -0.00001 0.00000 0.04544 0.04546 -1.72334 D17 0.33219 -0.00005 0.00000 0.04184 0.04186 0.37405 D18 -1.05798 0.00012 0.00000 0.06507 0.06505 -0.99293 D19 1.02679 0.00010 0.00000 0.06474 0.06472 1.09151 D20 3.12778 0.00006 0.00000 0.06114 0.06112 -3.09429 D21 0.37487 -0.00093 0.00000 0.01047 0.01046 0.38533 D22 -2.62925 -0.00031 0.00000 -0.00405 -0.00399 -2.63324 D23 -2.64646 -0.00033 0.00000 0.03854 0.03849 -2.60797 D24 0.63261 0.00029 0.00000 0.02403 0.02403 0.65664 Item Value Threshold Converged? Maximum Force 0.005027 0.000450 NO RMS Force 0.001217 0.000300 NO Maximum Displacement 0.080151 0.001800 NO RMS Displacement 0.026060 0.001200 NO Predicted change in Energy=-3.178978D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.991629 -0.120498 -0.351057 2 6 0 -0.990062 -0.120108 0.353637 3 6 0 -0.693957 1.239366 0.053730 4 6 0 0.691883 1.235988 -0.067115 5 1 0 0.571125 -0.607107 -1.233567 6 1 0 -0.570251 -0.600341 1.239772 7 1 0 -1.394752 2.017965 -0.166661 8 1 0 1.391052 2.023912 0.126018 9 6 0 -2.175017 -0.812999 -0.226851 10 1 0 -1.943619 -1.855665 -0.481839 11 1 0 -3.014044 -0.832351 0.484119 12 1 0 -2.538964 -0.327857 -1.142068 13 6 0 2.175850 -0.808601 0.236739 14 1 0 1.953045 -1.857102 0.474346 15 1 0 3.024962 -0.808411 -0.462510 16 1 0 2.520971 -0.331523 1.163369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.103257 0.000000 3 C 2.203244 1.423303 0.000000 4 C 1.417930 2.201129 1.391103 0.000000 5 H 1.091987 2.278966 2.582059 2.184535 0.000000 6 H 2.280450 1.091833 2.192378 2.583223 2.724002 7 H 3.209648 2.237373 1.070468 2.230570 3.448762 8 H 2.232854 3.212217 2.228901 1.070963 3.072949 9 C 3.243860 1.490363 2.546462 3.527461 2.932092 10 H 3.412270 2.149291 3.380490 4.083649 2.906532 11 H 4.153272 2.149609 3.140072 4.279695 3.981785 12 H 3.624056 2.163190 2.700032 3.746934 3.123941 13 C 1.490426 3.242019 3.530361 2.544569 2.185759 14 H 2.149745 3.419591 4.095321 3.383921 2.527679 15 H 2.149439 4.154548 4.276710 3.127165 2.579994 16 H 2.162615 3.609392 3.746298 2.704948 3.102120 6 7 8 9 10 6 H 0.000000 7 H 3.084377 0.000000 8 H 3.460326 2.801142 0.000000 9 C 2.184372 2.937140 4.570495 0.000000 10 H 2.534940 3.924997 5.151761 1.098051 0.000000 11 H 2.568456 3.342143 5.262257 1.099918 1.768065 12 H 3.102135 2.786309 4.752251 1.097927 1.767636 13 C 2.930958 4.571805 2.941310 4.375497 4.310767 14 H 2.921018 5.160890 3.936933 4.315405 4.012266 15 H 3.983291 5.254503 3.322361 5.205317 5.077786 16 H 3.103828 4.756254 2.810852 4.921060 4.996226 11 12 13 14 15 11 H 0.000000 12 H 1.767682 0.000000 13 C 5.195840 4.935757 0.000000 14 H 5.071704 5.012937 1.097931 0.000000 15 H 6.112795 5.625833 1.099973 1.768179 0.000000 16 H 5.598981 5.560395 1.097887 1.767678 1.767742 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 0.973675 -0.129169 -0.398707 2 6 0 -0.972201 -0.133208 0.399566 3 6 0 -0.689893 1.228266 0.095454 4 6 0 0.688616 1.225364 -0.091287 5 1 0 0.511320 -0.609432 -1.263583 6 1 0 -0.510951 -0.619787 1.261302 7 1 0 -1.399918 2.008588 -0.085831 8 1 0 1.396667 2.011719 0.073855 9 6 0 -2.183879 -0.821670 -0.128674 10 1 0 -1.965521 -1.862576 -0.401714 11 1 0 -2.988103 -0.845805 0.621300 12 1 0 -2.590711 -0.329992 -1.022086 13 6 0 2.184131 -0.821718 0.127165 14 1 0 1.972261 -1.871806 0.367743 15 1 0 2.998975 -0.816830 -0.611717 16 1 0 2.573285 -0.351274 1.039633 --------------------------------------------------------------------- Rotational constants (GHZ): 6.2388247 2.4866394 1.9247112 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 140.9486237132 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001630 0.000167 0.000547 Ang= -0.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.832501590647E-01 A.U. after 12 cycles NFock= 11 Conv=0.92D-08 -V/T= 1.0040 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 0.001443082 -0.001083274 -0.000992615 2 6 -0.001350929 0.003117704 0.000322204 3 6 -0.002156044 -0.004393596 0.000077045 4 6 0.001788658 0.001666169 -0.000206265 5 1 0.000198811 -0.000286714 0.000231632 6 1 -0.000145261 0.000343311 -0.000231411 7 1 -0.000025264 0.000090662 0.000418900 8 1 0.000148336 -0.000057339 0.000520831 9 6 -0.000167555 0.000294305 0.000084460 10 1 0.000025259 0.000000831 -0.000006406 11 1 -0.000014048 0.000014502 0.000010150 12 1 0.000024643 -0.000055342 -0.000038603 13 6 0.000251048 0.000367682 -0.000244265 14 1 -0.000037340 -0.000003356 0.000000707 15 1 0.000012199 0.000012460 0.000006228 16 1 0.000004406 -0.000028004 0.000047410 ------------------------------------------------------------------- Cartesian Forces: Max 0.004393596 RMS 0.000990643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004691526 RMS 0.001160791 Search for a saddle point. Step number 16 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05975 -0.00034 0.00092 0.01209 0.01651 Eigenvalues --- 0.02526 0.03075 0.04587 0.04597 0.04612 Eigenvalues --- 0.04629 0.06477 0.08728 0.08965 0.09259 Eigenvalues --- 0.10159 0.10816 0.10851 0.11383 0.11444 Eigenvalues --- 0.12128 0.12279 0.13136 0.13199 0.17122 Eigenvalues --- 0.17499 0.26016 0.26029 0.26147 0.26152 Eigenvalues --- 0.26372 0.27042 0.27116 0.28053 0.28123 Eigenvalues --- 0.28628 0.34057 0.42570 0.42752 0.52112 Eigenvalues --- 0.63335 1.20288 Eigenvectors required to have negative eigenvalues: D11 D1 D2 D12 A7 1 0.42856 0.38553 0.36921 0.35822 -0.17482 D13 R4 D5 D6 D7 1 0.17252 0.16133 0.15274 0.15260 0.14722 RFO step: Lambda0=1.307798064D-04 Lambda=-4.30010340D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09118960 RMS(Int)= 0.03127989 Iteration 2 RMS(Cart)= 0.04163328 RMS(Int)= 0.00179100 Iteration 3 RMS(Cart)= 0.00185813 RMS(Int)= 0.00012492 Iteration 4 RMS(Cart)= 0.00000279 RMS(Int)= 0.00012490 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012490 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67950 0.00156 0.00000 0.01405 0.01405 2.69355 R2 2.06356 -0.00014 0.00000 -0.00462 -0.00462 2.05893 R3 2.81650 -0.00005 0.00000 -0.00058 -0.00058 2.81592 R4 2.68965 -0.00318 0.00000 -0.01358 -0.01358 2.67607 R5 2.06327 -0.00039 0.00000 -0.00412 -0.00412 2.05915 R6 2.81638 -0.00003 0.00000 0.00118 0.00118 2.81756 R7 2.62880 0.00385 0.00000 0.00445 0.00445 2.63326 R8 2.02289 0.00000 0.00000 0.00158 0.00158 2.02447 R9 2.02383 0.00015 0.00000 -0.00174 -0.00174 2.02208 R10 2.07502 0.00001 0.00000 -0.00170 -0.00170 2.07332 R11 2.07854 0.00002 0.00000 0.00119 0.00119 2.07973 R12 2.07478 0.00000 0.00000 -0.00020 -0.00020 2.07458 R13 2.07479 0.00001 0.00000 -0.00015 -0.00015 2.07464 R14 2.07865 0.00001 0.00000 0.00043 0.00043 2.07908 R15 2.07471 0.00003 0.00000 0.00017 0.00017 2.07487 A1 2.10219 0.00074 0.00000 0.01075 0.01065 2.11284 A2 2.13018 -0.00071 0.00000 -0.01721 -0.01729 2.11290 A3 2.00310 -0.00010 0.00000 0.00037 0.00031 2.00341 A4 2.10730 -0.00004 0.00000 -0.00358 -0.00368 2.10362 A5 2.12634 -0.00027 0.00000 -0.00726 -0.00737 2.11897 A6 2.00131 0.00025 0.00000 0.00314 0.00302 2.00433 A7 1.79593 0.00469 0.00000 0.00636 0.00592 1.80185 A8 2.21669 -0.00229 0.00000 0.00632 0.00589 2.22258 A9 2.26019 -0.00226 0.00000 -0.00525 -0.00571 2.25448 A10 1.80320 0.00375 0.00000 -0.01813 -0.01838 1.78481 A11 2.21672 -0.00189 0.00000 0.00720 0.00695 2.22367 A12 2.25611 -0.00182 0.00000 0.00634 0.00609 2.26220 A13 1.94374 -0.00005 0.00000 0.00914 0.00915 1.95289 A14 1.94218 0.00001 0.00000 -0.00800 -0.00801 1.93417 A15 1.96362 0.00004 0.00000 -0.00319 -0.00322 1.96040 A16 1.86936 0.00002 0.00000 0.00349 0.00350 1.87286 A17 1.87116 -0.00003 0.00000 0.00089 0.00089 1.87204 A18 1.86892 0.00001 0.00000 -0.00212 -0.00216 1.86676 A19 1.94444 -0.00006 0.00000 0.00301 0.00301 1.94745 A20 1.94181 0.00002 0.00000 -0.00340 -0.00340 1.93840 A21 1.96277 0.00004 0.00000 -0.00009 -0.00009 1.96268 A22 1.86961 0.00002 0.00000 0.00088 0.00088 1.87049 A23 1.87142 -0.00001 0.00000 -0.00093 -0.00093 1.87049 A24 1.86900 -0.00001 0.00000 0.00057 0.00057 1.86957 D1 1.03395 -0.00023 0.00000 0.04961 0.04965 1.08360 D2 -2.22690 0.00005 0.00000 0.01161 0.01166 -2.21523 D3 -2.45172 -0.00049 0.00000 0.02847 0.02842 -2.42330 D4 0.57061 -0.00021 0.00000 -0.00953 -0.00956 0.56105 D5 2.50314 0.00004 0.00000 0.07734 0.07731 2.58044 D6 -1.69508 0.00004 0.00000 0.07818 0.07814 -1.61694 D7 0.40155 0.00008 0.00000 0.07646 0.07642 0.47797 D8 -0.96448 -0.00004 0.00000 0.05947 0.05951 -0.90496 D9 1.12049 -0.00004 0.00000 0.06032 0.06035 1.18084 D10 -3.06607 0.00000 0.00000 0.05859 0.05863 -3.00744 D11 1.03501 -0.00042 0.00000 0.01256 0.01239 1.04740 D12 -2.24984 0.00047 0.00000 0.06293 0.06303 -2.18681 D13 -2.45281 -0.00056 0.00000 -0.01362 -0.01371 -2.46653 D14 0.54553 0.00034 0.00000 0.03676 0.03693 0.58245 D15 2.47541 0.00010 0.00000 0.30841 0.30843 2.78384 D16 -1.72334 0.00010 0.00000 0.31358 0.31357 -1.40977 D17 0.37405 0.00014 0.00000 0.30300 0.30303 0.67708 D18 -0.99293 -0.00008 0.00000 0.28262 0.28261 -0.71031 D19 1.09151 -0.00008 0.00000 0.28779 0.28775 1.37926 D20 -3.09429 -0.00004 0.00000 0.27721 0.27721 -2.81708 D21 0.38533 0.00100 0.00000 0.00183 0.00173 0.38706 D22 -2.63324 0.00070 0.00000 0.04101 0.04089 -2.59235 D23 -2.60797 0.00005 0.00000 -0.05170 -0.05158 -2.65956 D24 0.65664 -0.00025 0.00000 -0.01252 -0.01242 0.64422 Item Value Threshold Converged? Maximum Force 0.004692 0.000450 NO RMS Force 0.001161 0.000300 NO Maximum Displacement 0.497220 0.001800 NO RMS Displacement 0.127828 0.001200 NO Predicted change in Energy=-2.264031D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.984408 -0.112250 -0.383041 2 6 0 -0.971307 -0.140452 0.352495 3 6 0 -0.697077 1.221239 0.076842 4 6 0 0.688971 1.245323 -0.064638 5 1 0 0.590945 -0.576007 -1.287040 6 1 0 -0.541759 -0.625205 1.228765 7 1 0 -1.406786 2.008821 -0.077155 8 1 0 1.384640 2.025660 0.163631 9 6 0 -2.168637 -0.822616 -0.216799 10 1 0 -2.055396 -1.913907 -0.218721 11 1 0 -3.068957 -0.587912 0.371027 12 1 0 -2.371913 -0.514402 -1.250673 13 6 0 2.165216 -0.801462 0.209528 14 1 0 1.976080 -1.872996 0.355553 15 1 0 3.044556 -0.713185 -0.445763 16 1 0 2.446865 -0.385983 1.186053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.089648 0.000000 3 C 2.194785 1.416118 0.000000 4 C 1.425367 2.202475 1.393459 0.000000 5 H 1.089540 2.306168 2.597936 2.195705 0.000000 6 H 2.278207 1.089654 2.181836 2.585820 2.759477 7 H 3.210969 2.234640 1.071302 2.230535 3.483689 8 H 2.242699 3.205962 2.233421 1.070040 3.082705 9 C 3.236348 1.490987 2.535559 3.530645 2.970105 10 H 3.537425 2.155616 3.429508 4.187604 3.151888 11 H 4.150258 2.144924 2.997563 4.203877 4.017986 12 H 3.489900 2.161408 2.753148 3.724557 2.963721 13 C 1.490120 3.208605 3.507370 2.538463 2.183776 14 H 2.151548 3.418889 4.098504 3.399577 2.509759 15 H 2.146920 4.134295 4.244400 3.087036 2.597455 16 H 2.162352 3.526897 3.701066 2.704733 3.097860 6 7 8 9 10 6 H 0.000000 7 H 3.064603 0.000000 8 H 3.445665 2.801842 0.000000 9 C 2.185259 2.935465 4.569812 0.000000 10 H 2.459078 3.978509 5.244065 1.097152 0.000000 11 H 2.669051 3.115558 5.168007 1.100546 1.770133 12 H 3.083724 2.945382 4.750143 1.097822 1.767405 13 C 2.897865 4.554018 2.933261 4.354823 4.385715 14 H 2.942616 5.167158 3.947930 4.313880 4.072377 15 H 3.958970 5.230644 3.260055 5.219366 5.244310 16 H 2.998487 4.709715 2.826604 4.843707 4.957650 11 12 13 14 15 11 H 0.000000 12 H 1.766688 0.000000 13 C 5.241016 4.774948 0.000000 14 H 5.206157 4.830194 1.097853 0.000000 15 H 6.169107 5.479556 1.100199 1.768873 0.000000 16 H 5.579367 5.401365 1.097975 1.767081 1.768366 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 0.968126 -0.131974 -0.416151 2 6 0 -0.958586 -0.137684 0.392784 3 6 0 -0.683483 1.219490 0.096500 4 6 0 0.696388 1.230440 -0.097313 5 1 0 0.536907 -0.598945 -1.301073 6 1 0 -0.500359 -0.619680 1.255949 7 1 0 -1.391832 2.012073 -0.036701 8 1 0 1.406738 2.006344 0.098546 9 6 0 -2.182273 -0.813566 -0.125691 10 1 0 -2.078396 -1.905788 -0.123468 11 1 0 -3.057740 -0.566684 0.493830 12 1 0 -2.421838 -0.511236 -1.153513 13 6 0 2.164612 -0.827061 0.136778 14 1 0 1.972092 -1.895798 0.298087 15 1 0 3.019293 -0.751300 -0.551858 16 1 0 2.486432 -0.406854 1.098759 --------------------------------------------------------------------- Rotational constants (GHZ): 6.2366007 2.5058503 1.9394527 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 141.0749185984 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.004258 0.002292 0.002542 Ang= 0.63 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.833817669033E-01 A.U. after 14 cycles NFock= 13 Conv=0.52D-08 -V/T= 1.0040 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 -0.000924661 0.001037858 0.001864406 2 6 0.000510455 -0.004963911 -0.001276256 3 6 0.004542492 0.008379815 0.000949503 4 6 -0.004354514 -0.002410824 0.000287367 5 1 -0.000802426 0.000476582 -0.000252329 6 1 0.000094756 -0.000645560 0.000895405 7 1 -0.000206076 -0.000485228 -0.000990843 8 1 -0.000016663 0.000011249 -0.001154136 9 6 0.000078049 -0.000627198 -0.000076902 10 1 -0.000077620 -0.000020255 -0.000046414 11 1 -0.000011986 -0.000105203 -0.000102619 12 1 0.000095160 0.000142193 -0.000030600 13 6 0.000875883 -0.000729811 -0.000105962 14 1 0.000025758 -0.000002627 -0.000057106 15 1 0.000119941 -0.000056607 0.000146578 16 1 0.000051452 -0.000000473 -0.000050091 ------------------------------------------------------------------- Cartesian Forces: Max 0.008379815 RMS 0.001797747 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.005723422 RMS 0.001353889 Search for a saddle point. Step number 17 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06243 -0.00095 0.00045 0.01122 0.01755 Eigenvalues --- 0.02501 0.03016 0.04588 0.04598 0.04613 Eigenvalues --- 0.04627 0.06517 0.08768 0.09013 0.09244 Eigenvalues --- 0.10187 0.10817 0.10858 0.11400 0.11450 Eigenvalues --- 0.12129 0.12297 0.13163 0.13227 0.17441 Eigenvalues --- 0.17521 0.26016 0.26029 0.26147 0.26152 Eigenvalues --- 0.26408 0.27047 0.27117 0.28057 0.28125 Eigenvalues --- 0.28658 0.34191 0.42588 0.42800 0.52231 Eigenvalues --- 0.63327 1.20323 Eigenvectors required to have negative eigenvalues: D11 D2 D1 D12 A7 1 0.42658 0.37328 0.37256 0.36692 -0.17599 D13 R4 D5 D6 D7 1 0.17095 0.16797 0.14265 0.14192 0.13644 RFO step: Lambda0=1.722680272D-04 Lambda=-1.03367046D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10476229 RMS(Int)= 0.02632450 Iteration 2 RMS(Cart)= 0.03595282 RMS(Int)= 0.00136005 Iteration 3 RMS(Cart)= 0.00136456 RMS(Int)= 0.00038342 Iteration 4 RMS(Cart)= 0.00000160 RMS(Int)= 0.00038342 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038342 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69355 -0.00117 0.00000 -0.02218 -0.02218 2.67137 R2 2.05893 0.00030 0.00000 0.00481 0.00481 2.06374 R3 2.81592 0.00119 0.00000 0.00127 0.00127 2.81719 R4 2.67607 0.00572 0.00000 0.02603 0.02603 2.70211 R5 2.05915 0.00104 0.00000 0.00199 0.00199 2.06114 R6 2.81756 0.00031 0.00000 -0.00263 -0.00263 2.81493 R7 2.63326 -0.00510 0.00000 -0.00660 -0.00660 2.62665 R8 2.02447 -0.00008 0.00000 -0.00299 -0.00299 2.02147 R9 2.02208 -0.00025 0.00000 0.00140 0.00140 2.02349 R10 2.07332 0.00001 0.00000 -0.00057 -0.00057 2.07275 R11 2.07973 -0.00007 0.00000 0.00013 0.00013 2.07986 R12 2.07458 0.00005 0.00000 0.00138 0.00138 2.07596 R13 2.07464 -0.00001 0.00000 0.00129 0.00129 2.07593 R14 2.07908 0.00000 0.00000 -0.00122 -0.00122 2.07786 R15 2.07487 -0.00003 0.00000 -0.00055 -0.00055 2.07433 A1 2.11284 -0.00151 0.00000 -0.01265 -0.01285 2.10000 A2 2.11290 0.00141 0.00000 0.02242 0.02226 2.13516 A3 2.00341 0.00014 0.00000 -0.00004 -0.00017 2.00323 A4 2.10362 0.00010 0.00000 -0.00093 -0.00097 2.10265 A5 2.11897 0.00037 0.00000 -0.00068 -0.00071 2.11825 A6 2.00433 -0.00038 0.00000 0.00659 0.00656 2.01089 A7 1.80185 -0.00425 0.00000 -0.00955 -0.00961 1.79224 A8 2.22258 0.00173 0.00000 -0.01027 -0.01031 2.21226 A9 2.25448 0.00232 0.00000 0.01807 0.01799 2.27247 A10 1.78481 -0.00237 0.00000 0.03233 0.03060 1.81542 A11 2.22367 0.00085 0.00000 -0.00788 -0.00961 2.21406 A12 2.26220 0.00158 0.00000 -0.00839 -0.01012 2.25208 A13 1.95289 0.00015 0.00000 0.00465 0.00464 1.95753 A14 1.93417 0.00021 0.00000 0.00226 0.00225 1.93642 A15 1.96040 -0.00031 0.00000 -0.00586 -0.00586 1.95455 A16 1.87286 -0.00012 0.00000 -0.00051 -0.00052 1.87235 A17 1.87204 0.00005 0.00000 0.00250 0.00251 1.87455 A18 1.86676 0.00001 0.00000 -0.00316 -0.00317 1.86359 A19 1.94745 -0.00004 0.00000 -0.00938 -0.00938 1.93807 A20 1.93840 0.00026 0.00000 0.00614 0.00613 1.94453 A21 1.96268 0.00000 0.00000 0.00330 0.00328 1.96596 A22 1.87049 -0.00010 0.00000 -0.00256 -0.00255 1.86794 A23 1.87049 0.00002 0.00000 0.00095 0.00095 1.87144 A24 1.86957 -0.00015 0.00000 0.00152 0.00149 1.87105 D1 1.08360 -0.00065 0.00000 -0.07676 -0.07674 1.00686 D2 -2.21523 -0.00020 0.00000 0.02335 0.02349 -2.19175 D3 -2.42330 -0.00049 0.00000 -0.04503 -0.04516 -2.46846 D4 0.56105 -0.00004 0.00000 0.05509 0.05507 0.61612 D5 2.58044 0.00011 0.00000 -0.29108 -0.29115 2.28930 D6 -1.61694 0.00013 0.00000 -0.29644 -0.29653 -1.91346 D7 0.47797 0.00011 0.00000 -0.28795 -0.28800 0.18996 D8 -0.90496 -0.00009 0.00000 -0.26409 -0.26402 -1.16898 D9 1.18084 -0.00007 0.00000 -0.26946 -0.26940 0.91144 D10 -3.00744 -0.00008 0.00000 -0.26096 -0.26088 3.01487 D11 1.04740 0.00133 0.00000 -0.01085 -0.01095 1.03645 D12 -2.18681 -0.00071 0.00000 -0.02861 -0.02848 -2.21529 D13 -2.46653 0.00154 0.00000 0.00639 0.00626 -2.46027 D14 0.58245 -0.00049 0.00000 -0.01137 -0.01127 0.57118 D15 2.78384 -0.00022 0.00000 0.11757 0.11755 2.90139 D16 -1.40977 -0.00012 0.00000 0.12156 0.12155 -1.28822 D17 0.67708 -0.00017 0.00000 0.11517 0.11516 0.79224 D18 -0.71031 0.00007 0.00000 0.13249 0.13249 -0.57782 D19 1.37926 0.00017 0.00000 0.13648 0.13650 1.51576 D20 -2.81708 0.00012 0.00000 0.13009 0.13011 -2.68697 D21 0.38706 -0.00160 0.00000 0.01145 0.01133 0.39839 D22 -2.59235 -0.00196 0.00000 -0.09202 -0.09212 -2.68447 D23 -2.65956 0.00054 0.00000 0.03182 0.03192 -2.62763 D24 0.64422 0.00018 0.00000 -0.07165 -0.07153 0.57269 Item Value Threshold Converged? Maximum Force 0.005723 0.000450 NO RMS Force 0.001354 0.000300 NO Maximum Displacement 0.432141 0.001800 NO RMS Displacement 0.130635 0.001200 NO Predicted change in Energy=-5.831271D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.999938 -0.089311 -0.345302 2 6 0 -0.995169 -0.164468 0.363084 3 6 0 -0.714789 1.218926 0.134617 4 6 0 0.670573 1.235222 0.022765 5 1 0 0.575647 -0.532132 -1.248924 6 1 0 -0.572651 -0.679162 1.226922 7 1 0 -1.429322 1.999659 -0.020930 8 1 0 1.353841 2.035296 0.221771 9 6 0 -2.175283 -0.829112 -0.256974 10 1 0 -2.118932 -1.922234 -0.186345 11 1 0 -3.107624 -0.517209 0.237810 12 1 0 -2.279740 -0.573495 -1.320253 13 6 0 2.203654 -0.789068 0.187487 14 1 0 1.945764 -1.790199 0.558982 15 1 0 2.968398 -0.921808 -0.591337 16 1 0 2.675544 -0.246237 1.016686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.118469 0.000000 3 C 2.209546 1.429892 0.000000 4 C 1.413627 2.202192 1.389965 0.000000 5 H 1.092083 2.280616 2.577909 2.179391 0.000000 6 H 2.300619 1.090709 2.194556 2.580788 2.733133 7 H 3.220297 2.240402 1.069717 2.235136 3.455117 8 H 2.227280 3.221301 2.225597 1.070783 3.059447 9 C 3.261462 1.489594 2.545751 3.526844 2.939350 10 H 3.621080 2.157418 3.455651 4.218364 3.212819 11 H 4.170753 2.145363 2.958120 4.170375 3.972037 12 H 3.455611 2.156629 2.788995 3.712075 2.856577 13 C 1.490791 3.263960 3.542901 2.544646 2.186253 14 H 2.146005 3.366076 4.038993 3.326682 2.593931 15 H 2.151377 4.146607 4.321530 3.210904 2.511877 16 H 2.165016 3.729346 3.797250 2.683749 3.102304 6 7 8 9 10 6 H 0.000000 7 H 3.076865 0.000000 8 H 3.477065 2.793952 0.000000 9 C 2.189260 2.934982 4.570421 0.000000 10 H 2.435885 3.985494 5.280980 1.096849 0.000000 11 H 2.725924 3.036160 5.140059 1.100615 1.769609 12 H 3.068129 3.005424 4.731441 1.098551 1.769379 13 C 2.966542 4.584643 2.949643 4.401618 4.484257 14 H 2.832483 5.107889 3.885679 4.309583 4.134573 15 H 3.987978 5.310393 3.465892 5.155371 5.200557 16 H 3.283656 4.792767 2.753939 5.049008 5.219506 11 12 13 14 15 11 H 0.000000 12 H 1.765254 0.000000 13 C 5.318469 4.735037 0.000000 14 H 5.221148 4.781922 1.098535 0.000000 15 H 6.145667 5.309952 1.099555 1.767234 0.000000 16 H 5.841670 5.488462 1.097686 1.768019 1.768586 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 0.983836 -0.127729 -0.393341 2 6 0 -0.979540 -0.141043 0.402203 3 6 0 -0.695610 1.224816 0.088506 4 6 0 0.683739 1.218329 -0.082836 5 1 0 0.516649 -0.612548 -1.253186 6 1 0 -0.525298 -0.614410 1.273543 7 1 0 -1.408434 2.004854 -0.077984 8 1 0 1.382818 2.019446 0.043958 9 6 0 -2.191784 -0.823166 -0.130774 10 1 0 -2.143244 -1.911624 -0.004354 11 1 0 -3.098812 -0.474211 0.385834 12 1 0 -2.339428 -0.622912 -1.200780 13 6 0 2.202420 -0.812899 0.124399 14 1 0 1.950898 -1.789764 0.559428 15 1 0 2.931546 -0.995945 -0.678028 16 1 0 2.714940 -0.232734 0.902632 --------------------------------------------------------------------- Rotational constants (GHZ): 6.2812448 2.4602708 1.9119130 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 140.8083142660 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999937 0.011086 -0.000833 -0.001415 Ang= 1.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.835132132135E-01 A.U. after 15 cycles NFock= 14 Conv=0.38D-08 -V/T= 1.0040 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 0.002102588 -0.003414253 -0.000891293 2 6 -0.001436617 0.009006367 -0.000072347 3 6 -0.003591367 -0.011085588 0.003413540 4 6 0.001656867 0.005757082 -0.003520405 5 1 -0.000056301 -0.000994909 0.000644684 6 1 0.000437986 0.000085751 -0.001038040 7 1 0.000401268 0.000040349 -0.000733493 8 1 0.000628608 -0.000213696 0.002603150 9 6 0.000063569 0.000243292 0.000117442 10 1 -0.000008311 -0.000009704 -0.000129821 11 1 -0.000032733 -0.000035990 0.000023441 12 1 0.000005857 -0.000058479 0.000076065 13 6 -0.000087077 0.000655795 -0.000878957 14 1 -0.000079776 0.000063714 0.000112339 15 1 0.000131316 -0.000018593 0.000111634 16 1 -0.000135878 -0.000021138 0.000162059 ------------------------------------------------------------------- Cartesian Forces: Max 0.011085588 RMS 0.002532279 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.008904298 RMS 0.001665647 Search for a saddle point. Step number 18 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06349 -0.00001 0.00073 0.01139 0.01783 Eigenvalues --- 0.02504 0.03024 0.04588 0.04598 0.04613 Eigenvalues --- 0.04628 0.06544 0.08779 0.08999 0.09288 Eigenvalues --- 0.10183 0.10815 0.10855 0.11403 0.11450 Eigenvalues --- 0.12129 0.12300 0.13171 0.13232 0.17466 Eigenvalues --- 0.17552 0.26016 0.26030 0.26147 0.26152 Eigenvalues --- 0.26416 0.27047 0.27117 0.28057 0.28125 Eigenvalues --- 0.28666 0.34249 0.42602 0.42814 0.52324 Eigenvalues --- 0.63325 1.20373 Eigenvectors required to have negative eigenvalues: D11 D1 D2 D12 A7 1 0.42266 0.37520 0.36603 0.36587 -0.17652 D5 D6 D7 D13 R4 1 0.17634 0.17614 0.16952 0.16855 0.16798 RFO step: Lambda0=3.088968985D-04 Lambda=-7.44635700D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03450412 RMS(Int)= 0.00096672 Iteration 2 RMS(Cart)= 0.00127119 RMS(Int)= 0.00022044 Iteration 3 RMS(Cart)= 0.00000078 RMS(Int)= 0.00022044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67137 0.00412 0.00000 0.02033 0.02033 2.69170 R2 2.06374 -0.00011 0.00000 -0.00196 -0.00196 2.06178 R3 2.81719 -0.00063 0.00000 0.00025 0.00025 2.81743 R4 2.70211 -0.00890 0.00000 -0.01713 -0.01713 2.68498 R5 2.06114 -0.00069 0.00000 0.00034 0.00034 2.06148 R6 2.81493 -0.00012 0.00000 0.00276 0.00276 2.81768 R7 2.62665 0.00430 0.00000 0.00033 0.00033 2.62698 R8 2.02147 -0.00013 0.00000 0.00217 0.00217 2.02365 R9 2.02349 0.00073 0.00000 -0.00020 -0.00020 2.02328 R10 2.07275 0.00000 0.00000 -0.00008 -0.00008 2.07266 R11 2.07986 0.00003 0.00000 -0.00031 -0.00031 2.07955 R12 2.07596 -0.00009 0.00000 -0.00043 -0.00043 2.07553 R13 2.07593 0.00000 0.00000 -0.00008 -0.00008 2.07585 R14 2.07786 0.00001 0.00000 -0.00024 -0.00024 2.07762 R15 2.07433 0.00005 0.00000 0.00051 0.00051 2.07483 A1 2.10000 0.00152 0.00000 0.00457 0.00442 2.10441 A2 2.13516 -0.00128 0.00000 -0.01230 -0.01243 2.12273 A3 2.00323 -0.00025 0.00000 -0.00047 -0.00060 2.00263 A4 2.10265 0.00008 0.00000 -0.00045 -0.00047 2.10217 A5 2.11825 -0.00017 0.00000 0.00104 0.00102 2.11927 A6 2.01089 0.00017 0.00000 -0.00457 -0.00459 2.00629 A7 1.79224 0.00496 0.00000 0.00731 0.00726 1.79950 A8 2.21226 -0.00205 0.00000 0.00453 0.00447 2.21673 A9 2.27247 -0.00288 0.00000 -0.01369 -0.01373 2.25874 A10 1.81542 0.00266 0.00000 -0.01819 -0.01915 1.79626 A11 2.21406 -0.00142 0.00000 0.00253 0.00160 2.21566 A12 2.25208 -0.00132 0.00000 0.01134 0.01035 2.26243 A13 1.95753 0.00008 0.00000 0.00004 0.00004 1.95757 A14 1.93642 0.00004 0.00000 -0.00040 -0.00040 1.93602 A15 1.95455 0.00000 0.00000 0.00034 0.00033 1.95488 A16 1.87235 -0.00002 0.00000 0.00049 0.00049 1.87284 A17 1.87455 -0.00010 0.00000 -0.00148 -0.00148 1.87307 A18 1.86359 0.00000 0.00000 0.00104 0.00104 1.86464 A19 1.93807 -0.00014 0.00000 0.00179 0.00179 1.93986 A20 1.94453 0.00034 0.00000 0.00081 0.00081 1.94534 A21 1.96596 -0.00017 0.00000 -0.00159 -0.00159 1.96437 A22 1.86794 0.00002 0.00000 0.00140 0.00140 1.86934 A23 1.87144 -0.00005 0.00000 -0.00232 -0.00232 1.86912 A24 1.87105 -0.00001 0.00000 -0.00011 -0.00011 1.87094 D1 1.00686 0.00026 0.00000 0.05978 0.05962 1.06648 D2 -2.19175 -0.00114 0.00000 -0.01557 -0.01537 -2.20712 D3 -2.46846 0.00020 0.00000 0.03010 0.02990 -2.43855 D4 0.61612 -0.00119 0.00000 -0.04525 -0.04509 0.57103 D5 2.28930 -0.00025 0.00000 0.08154 0.08150 2.37080 D6 -1.91346 -0.00009 0.00000 0.08503 0.08500 -1.82846 D7 0.18996 0.00003 0.00000 0.08435 0.08432 0.27428 D8 -1.16898 0.00003 0.00000 0.05443 0.05446 -1.11453 D9 0.91144 0.00019 0.00000 0.05793 0.05796 0.96940 D10 3.01487 0.00031 0.00000 0.05724 0.05727 3.07214 D11 1.03645 -0.00069 0.00000 0.03396 0.03402 1.07047 D12 -2.21529 -0.00056 0.00000 0.01663 0.01658 -2.19871 D13 -2.46027 -0.00037 0.00000 0.01979 0.01984 -2.44043 D14 0.57118 -0.00024 0.00000 0.00246 0.00240 0.57358 D15 2.90139 -0.00022 0.00000 -0.00843 -0.00844 2.89295 D16 -1.28822 -0.00018 0.00000 -0.00806 -0.00806 -1.29628 D17 0.79224 -0.00015 0.00000 -0.00678 -0.00679 0.78545 D18 -0.57782 0.00007 0.00000 -0.02118 -0.02117 -0.59899 D19 1.51576 0.00012 0.00000 -0.02080 -0.02080 1.49496 D20 -2.68697 0.00014 0.00000 -0.01953 -0.01952 -2.70649 D21 0.39839 -0.00045 0.00000 -0.02403 -0.02408 0.37431 D22 -2.68447 0.00099 0.00000 0.05402 0.05419 -2.63028 D23 -2.62763 -0.00069 0.00000 -0.00758 -0.00775 -2.63539 D24 0.57269 0.00074 0.00000 0.07047 0.07052 0.64321 Item Value Threshold Converged? Maximum Force 0.008904 0.000450 NO RMS Force 0.001666 0.000300 NO Maximum Displacement 0.136240 0.001800 NO RMS Displacement 0.034528 0.001200 NO Predicted change in Energy=-2.338596D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.983516 -0.098012 -0.362180 2 6 0 -0.980543 -0.156158 0.365086 3 6 0 -0.709168 1.219258 0.134134 4 6 0 0.672893 1.247473 -0.012808 5 1 0 0.575801 -0.543724 -1.270748 6 1 0 -0.561754 -0.663716 1.235167 7 1 0 -1.425196 2.000915 -0.017767 8 1 0 1.367421 2.031323 0.209804 9 6 0 -2.161638 -0.829089 -0.247629 10 1 0 -2.095190 -1.921927 -0.182271 11 1 0 -3.091739 -0.526928 0.256949 12 1 0 -2.277374 -0.571455 -1.309016 13 6 0 2.181711 -0.792380 0.190112 14 1 0 1.935626 -1.814427 0.508783 15 1 0 2.982036 -0.871263 -0.559557 16 1 0 2.603449 -0.275224 1.062001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.095190 0.000000 3 C 2.201523 1.420829 0.000000 4 C 1.424386 2.201553 1.390137 0.000000 5 H 1.091048 2.290931 2.594792 2.190941 0.000000 6 H 2.293337 1.090890 2.186229 2.595080 2.754640 7 H 3.213410 2.235455 1.070867 2.229278 3.471187 8 H 2.237993 3.212806 2.231008 1.070676 3.074014 9 C 3.231035 1.491054 2.539910 3.521622 2.936287 10 H 3.582941 2.158698 3.447929 4.211425 3.196626 11 H 4.144272 2.146232 2.956500 4.170578 3.973033 12 H 3.428418 2.157976 2.783633 3.700369 2.853567 13 C 1.490921 3.230363 3.522358 2.545330 2.185151 14 H 2.147364 3.357759 4.042096 3.352876 2.574983 15 H 2.151967 4.131388 4.298427 3.181213 2.530423 16 H 2.164227 3.653062 3.750712 2.683442 3.102445 6 7 8 9 10 6 H 0.000000 7 H 3.068491 0.000000 8 H 3.469340 2.802039 0.000000 9 C 2.187616 2.933276 4.565683 0.000000 10 H 2.437961 3.983044 5.269875 1.096805 0.000000 11 H 2.715962 3.040201 5.141106 1.100449 1.769759 12 H 3.069973 3.001770 4.729250 1.098323 1.768197 13 C 2.938587 4.566781 2.938835 4.365507 4.439192 14 H 2.844060 5.111674 3.898979 4.281428 4.091038 15 H 3.977758 5.288349 3.409384 5.153297 5.198506 16 H 3.193653 4.751493 2.752119 4.972721 5.131964 11 12 13 14 15 11 H 0.000000 12 H 1.765621 0.000000 13 C 5.280550 4.709526 0.000000 14 H 5.195717 4.753814 1.098494 0.000000 15 H 6.138077 5.320994 1.099430 1.768017 0.000000 16 H 5.757311 5.434327 1.097954 1.766687 1.768627 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 0.968204 -0.134375 -0.403095 2 6 0 -0.965581 -0.137055 0.403310 3 6 0 -0.689694 1.223552 0.101004 4 6 0 0.685574 1.228769 -0.101710 5 1 0 0.519841 -0.614652 -1.274124 6 1 0 -0.517410 -0.610883 1.277764 7 1 0 -1.403240 2.006284 -0.056918 8 1 0 1.396424 2.013284 0.058212 9 6 0 -2.177106 -0.822082 -0.131657 10 1 0 -2.119225 -1.911711 -0.020576 11 1 0 -3.083084 -0.486961 0.395490 12 1 0 -2.332706 -0.609941 -1.198006 13 6 0 2.180459 -0.818089 0.131525 14 1 0 1.936960 -1.822142 0.504720 15 1 0 2.949214 -0.939374 -0.645039 16 1 0 2.642089 -0.268220 0.962216 --------------------------------------------------------------------- Rotational constants (GHZ): 6.2326023 2.4963652 1.9330025 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 140.9959927648 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001672 0.000299 0.000571 Ang= -0.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.832831838014E-01 A.U. after 14 cycles NFock= 13 Conv=0.82D-08 -V/T= 1.0040 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 -0.001617871 0.000398788 0.000753743 2 6 0.001375454 -0.002602001 -0.000123567 3 6 0.001244129 0.002942189 -0.000586638 4 6 -0.000789705 -0.001003586 0.000199635 5 1 -0.000072617 0.000124815 0.000064745 6 1 0.000106475 0.000021523 -0.000037593 7 1 -0.000055481 0.000032069 -0.000028389 8 1 -0.000108365 0.000070594 -0.000239136 9 6 0.000203407 0.000047794 -0.000054840 10 1 0.000038564 0.000013833 -0.000031317 11 1 0.000008841 -0.000030500 0.000021535 12 1 0.000001492 0.000037761 0.000027047 13 6 -0.000355811 -0.000063801 0.000094893 14 1 0.000032439 -0.000010248 -0.000058598 15 1 0.000012371 0.000053523 -0.000008137 16 1 -0.000023323 -0.000032754 0.000006617 ------------------------------------------------------------------- Cartesian Forces: Max 0.002942189 RMS 0.000715315 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.004289641 RMS 0.001004421 Search for a saddle point. Step number 19 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07291 -0.00010 0.00100 0.01114 0.01852 Eigenvalues --- 0.02508 0.03036 0.04588 0.04598 0.04613 Eigenvalues --- 0.04629 0.06591 0.08783 0.09017 0.09258 Eigenvalues --- 0.10196 0.10817 0.10858 0.11405 0.11452 Eigenvalues --- 0.12128 0.12307 0.13175 0.13263 0.17472 Eigenvalues --- 0.17658 0.26016 0.26031 0.26147 0.26152 Eigenvalues --- 0.26445 0.27047 0.27117 0.28057 0.28126 Eigenvalues --- 0.28676 0.34436 0.42608 0.42856 0.52435 Eigenvalues --- 0.63326 1.20586 Eigenvectors required to have negative eigenvalues: D11 D1 D12 D2 D6 1 -0.42371 -0.38757 -0.35011 -0.33314 -0.21514 D5 D7 A7 D13 R4 1 -0.21393 -0.20809 0.18286 -0.17569 -0.17361 RFO step: Lambda0=8.847636128D-05 Lambda=-2.03131853D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11159968 RMS(Int)= 0.05809014 Iteration 2 RMS(Cart)= 0.07771221 RMS(Int)= 0.00617402 Iteration 3 RMS(Cart)= 0.00639766 RMS(Int)= 0.00008279 Iteration 4 RMS(Cart)= 0.00003148 RMS(Int)= 0.00007869 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007869 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69170 -0.00110 0.00000 -0.02100 -0.02100 2.67070 R2 2.06178 -0.00008 0.00000 0.00140 0.00140 2.06318 R3 2.81743 -0.00023 0.00000 -0.00221 -0.00221 2.81523 R4 2.68498 0.00207 0.00000 0.00695 0.00695 2.69193 R5 2.06148 0.00000 0.00000 0.00022 0.00022 2.06170 R6 2.81768 -0.00022 0.00000 -0.00323 -0.00323 2.81445 R7 2.62698 -0.00300 0.00000 0.00521 0.00521 2.63218 R8 2.02365 0.00006 0.00000 -0.00138 -0.00138 2.02226 R9 2.02328 -0.00007 0.00000 0.00063 0.00063 2.02391 R10 2.07266 -0.00001 0.00000 0.00235 0.00235 2.07501 R11 2.07955 -0.00001 0.00000 -0.00075 -0.00075 2.07880 R12 2.07553 -0.00002 0.00000 -0.00076 -0.00076 2.07477 R13 2.07585 -0.00001 0.00000 -0.00147 -0.00147 2.07438 R14 2.07762 0.00001 0.00000 0.00175 0.00175 2.07937 R15 2.07483 -0.00002 0.00000 -0.00025 -0.00025 2.07458 A1 2.10441 -0.00031 0.00000 0.00146 0.00127 2.10568 A2 2.12273 0.00031 0.00000 0.00942 0.00923 2.13196 A3 2.00263 0.00004 0.00000 -0.00010 -0.00030 2.00234 A4 2.10217 -0.00007 0.00000 0.00726 0.00704 2.10922 A5 2.11927 0.00004 0.00000 0.00567 0.00544 2.12471 A6 2.00629 0.00008 0.00000 -0.00074 -0.00099 2.00530 A7 1.79950 -0.00429 0.00000 -0.00582 -0.00583 1.79368 A8 2.21673 0.00207 0.00000 0.00011 0.00010 2.21684 A9 2.25874 0.00215 0.00000 0.00492 0.00491 2.26365 A10 1.79626 -0.00368 0.00000 0.01082 0.01072 1.80699 A11 2.21566 0.00187 0.00000 0.00384 0.00375 2.21941 A12 2.26243 0.00176 0.00000 -0.01138 -0.01150 2.25093 A13 1.95757 -0.00002 0.00000 -0.01367 -0.01366 1.94391 A14 1.93602 0.00001 0.00000 0.00606 0.00602 1.94204 A15 1.95488 -0.00003 0.00000 0.00859 0.00855 1.96344 A16 1.87284 0.00001 0.00000 -0.00333 -0.00333 1.86950 A17 1.87307 0.00002 0.00000 -0.00183 -0.00181 1.87126 A18 1.86464 0.00001 0.00000 0.00431 0.00422 1.86886 A19 1.93986 0.00003 0.00000 0.00648 0.00647 1.94634 A20 1.94534 -0.00005 0.00000 -0.00544 -0.00545 1.93989 A21 1.96437 0.00002 0.00000 -0.00128 -0.00130 1.96307 A22 1.86934 0.00000 0.00000 0.00001 0.00002 1.86936 A23 1.86912 0.00000 0.00000 0.00328 0.00327 1.87239 A24 1.87094 0.00000 0.00000 -0.00298 -0.00300 1.86794 D1 1.06648 0.00024 0.00000 -0.06395 -0.06405 1.00243 D2 -2.20712 -0.00011 0.00000 -0.04046 -0.04039 -2.24752 D3 -2.43855 0.00038 0.00000 -0.02859 -0.02865 -2.46721 D4 0.57103 0.00002 0.00000 -0.00510 -0.00500 0.56603 D5 2.37080 0.00003 0.00000 0.17915 0.17915 2.54995 D6 -1.82846 0.00002 0.00000 0.17988 0.17986 -1.64860 D7 0.27428 0.00000 0.00000 0.17126 0.17126 0.44554 D8 -1.11453 0.00009 0.00000 0.21276 0.21277 -0.90175 D9 0.96940 0.00008 0.00000 0.21349 0.21348 1.18288 D10 3.07214 0.00006 0.00000 0.20487 0.20488 -3.00617 D11 1.07047 0.00019 0.00000 -0.07067 -0.07074 0.99973 D12 -2.19871 -0.00029 0.00000 -0.07644 -0.07650 -2.27521 D13 -2.44043 0.00034 0.00000 -0.03171 -0.03165 -2.47208 D14 0.57358 -0.00013 0.00000 -0.03748 -0.03741 0.53617 D15 2.89295 -0.00011 0.00000 -0.40147 -0.40146 2.49149 D16 -1.29628 -0.00010 0.00000 -0.41077 -0.41078 -1.70706 D17 0.78545 -0.00009 0.00000 -0.39550 -0.39544 0.39001 D18 -0.59899 0.00001 0.00000 -0.36301 -0.36304 -0.96203 D19 1.49496 0.00002 0.00000 -0.37231 -0.37236 1.12260 D20 -2.70649 0.00003 0.00000 -0.35703 -0.35701 -3.06351 D21 0.37431 -0.00076 0.00000 0.02747 0.02739 0.40169 D22 -2.63028 -0.00038 0.00000 0.00138 0.00145 -2.62883 D23 -2.63539 -0.00024 0.00000 0.03397 0.03390 -2.60149 D24 0.64321 0.00013 0.00000 0.00788 0.00797 0.65118 Item Value Threshold Converged? Maximum Force 0.004290 0.000450 NO RMS Force 0.001004 0.000300 NO Maximum Displacement 0.526727 0.001800 NO RMS Displacement 0.172213 0.001200 NO Predicted change in Energy=-1.725023D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.997900 -0.120625 -0.348944 2 6 0 -0.994629 -0.120036 0.350572 3 6 0 -0.694415 1.237291 0.039513 4 6 0 0.694700 1.229741 -0.062722 5 1 0 0.568585 -0.614202 -1.223056 6 1 0 -0.561531 -0.601785 1.228430 7 1 0 -1.392486 2.015194 -0.190167 8 1 0 1.389007 2.020638 0.135961 9 6 0 -2.185254 -0.809566 -0.219612 10 1 0 -1.965449 -1.859448 -0.454439 11 1 0 -3.026283 -0.805659 0.489454 12 1 0 -2.541232 -0.337339 -1.144660 13 6 0 2.183597 -0.807928 0.235096 14 1 0 1.979923 -1.869499 0.426301 15 1 0 3.045459 -0.761528 -0.447415 16 1 0 2.501958 -0.360582 1.185747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.111751 0.000000 3 C 2.204261 1.424508 0.000000 4 C 1.413273 2.201486 1.392892 0.000000 5 H 1.091789 2.272475 2.572407 2.182294 0.000000 6 H 2.269680 1.091004 2.193943 2.568984 2.699463 7 H 3.209498 2.238279 1.070135 2.233724 3.438950 8 H 2.230046 3.210960 2.227910 1.071007 3.076102 9 C 3.259423 1.489345 2.545461 3.532353 2.937464 10 H 3.437452 2.148509 3.383684 4.095476 2.926216 11 H 4.167281 2.148718 3.132683 4.277086 3.986530 12 H 3.633949 2.162156 2.700455 3.754675 3.123101 13 C 1.489753 3.253866 3.536117 2.541182 2.184491 14 H 2.150334 3.451712 4.117504 3.390609 2.507594 15 H 2.147778 4.167806 4.268376 3.104708 2.599660 16 H 2.162185 3.602984 3.752845 2.711823 3.099127 6 7 8 9 10 6 H 0.000000 7 H 3.090547 0.000000 8 H 3.446040 2.800552 0.000000 9 C 2.185514 2.934044 4.572945 0.000000 10 H 2.526806 3.925682 5.162947 1.098049 0.000000 11 H 2.581211 3.329924 5.254303 1.100054 1.768269 12 H 3.101726 2.786590 4.758868 1.097922 1.767696 13 C 2.926591 4.575941 2.939726 4.392450 4.335405 14 H 2.951186 5.181121 3.945459 4.346189 4.042495 15 H 3.980497 5.241347 3.290078 5.235892 5.129784 16 H 3.073266 4.764886 2.830357 4.913916 4.989442 11 12 13 14 15 11 H 0.000000 12 H 1.767746 0.000000 13 C 5.216086 4.944612 0.000000 14 H 5.118383 5.025562 1.097714 0.000000 15 H 6.143755 5.645990 1.100355 1.768148 0.000000 16 H 5.589666 5.555636 1.097820 1.768081 1.767306 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 0.980175 -0.126596 -0.396360 2 6 0 -0.977148 -0.134909 0.396301 3 6 0 -0.692074 1.225933 0.086356 4 6 0 0.690675 1.220363 -0.081346 5 1 0 0.510165 -0.610823 -1.254623 6 1 0 -0.503085 -0.625987 1.247415 7 1 0 -1.400278 2.005876 -0.101594 8 1 0 1.393500 2.009463 0.093049 9 6 0 -2.193269 -0.818881 -0.124643 10 1 0 -1.984677 -1.865989 -0.381090 11 1 0 -2.999923 -0.823270 0.623293 12 1 0 -2.592523 -0.336759 -1.026633 13 6 0 2.192165 -0.819528 0.123535 14 1 0 1.997841 -1.883258 0.312462 15 1 0 3.020877 -0.765114 -0.598308 16 1 0 2.554958 -0.382436 1.062971 --------------------------------------------------------------------- Rotational constants (GHZ): 6.2807227 2.4701605 1.9161637 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 140.9037793023 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999888 -0.014779 -0.001485 -0.001813 Ang= -1.71 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.831847692754E-01 A.U. after 15 cycles NFock= 14 Conv=0.43D-08 -V/T= 1.0040 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 0.004674201 -0.001144787 -0.001745902 2 6 -0.003911954 0.008076262 -0.000144440 3 6 -0.004125648 -0.008990261 0.002286662 4 6 0.002719659 0.002741418 -0.001442483 5 1 0.000000119 -0.000567307 0.000194180 6 1 -0.000292011 -0.000005969 -0.000045389 7 1 0.000149901 -0.000040781 0.000031020 8 1 0.000367629 -0.000207885 0.001052871 9 6 -0.000505088 0.000010480 0.000164598 10 1 -0.000038240 -0.000041113 -0.000026451 11 1 -0.000028126 -0.000010552 -0.000000020 12 1 -0.000037070 -0.000050582 -0.000050095 13 6 0.001068746 0.000299007 -0.000483369 14 1 -0.000062013 -0.000021510 0.000055849 15 1 0.000040954 -0.000042939 0.000075405 16 1 -0.000021059 -0.000003480 0.000077565 ------------------------------------------------------------------- Cartesian Forces: Max 0.008990261 RMS 0.002190725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012236846 RMS 0.002900357 Search for a saddle point. Step number 20 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08118 0.00015 0.00045 0.01145 0.01894 Eigenvalues --- 0.02506 0.03037 0.04588 0.04598 0.04613 Eigenvalues --- 0.04630 0.06570 0.08786 0.08984 0.09265 Eigenvalues --- 0.10182 0.10815 0.10852 0.11406 0.11452 Eigenvalues --- 0.12129 0.12308 0.13175 0.13269 0.17474 Eigenvalues --- 0.17676 0.26016 0.26031 0.26147 0.26152 Eigenvalues --- 0.26476 0.27047 0.27117 0.28057 0.28126 Eigenvalues --- 0.28678 0.34614 0.42606 0.42878 0.52470 Eigenvalues --- 0.63330 1.20882 Eigenvectors required to have negative eigenvalues: D11 D1 D12 D2 A7 1 0.43459 0.39302 0.36394 0.33232 -0.18754 D13 R4 D6 D5 A10 1 0.18587 0.17960 0.14600 0.14545 -0.14302 RFO step: Lambda0=7.563348662D-04 Lambda=-6.77109950D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01963107 RMS(Int)= 0.00019652 Iteration 2 RMS(Cart)= 0.00033809 RMS(Int)= 0.00003541 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00003541 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67070 0.00301 0.00000 0.01235 0.01235 2.68305 R2 2.06318 0.00010 0.00000 -0.00141 -0.00141 2.06177 R3 2.81523 0.00060 0.00000 0.00126 0.00126 2.81649 R4 2.69193 -0.00661 0.00000 -0.00542 -0.00542 2.68651 R5 2.06170 -0.00015 0.00000 -0.00006 -0.00006 2.06164 R6 2.81445 0.00050 0.00000 0.00212 0.00212 2.81657 R7 2.63218 0.00892 0.00000 -0.00182 -0.00182 2.63036 R8 2.02226 -0.00013 0.00000 0.00090 0.00090 2.02316 R9 2.02391 0.00028 0.00000 -0.00058 -0.00058 2.02333 R10 2.07501 0.00004 0.00000 -0.00012 -0.00012 2.07490 R11 2.07880 0.00002 0.00000 -0.00021 -0.00021 2.07859 R12 2.07477 0.00003 0.00000 -0.00001 -0.00001 2.07476 R13 2.07438 0.00004 0.00000 0.00016 0.00016 2.07453 R14 2.07937 -0.00002 0.00000 -0.00047 -0.00047 2.07890 R15 2.07458 0.00006 0.00000 0.00018 0.00018 2.07476 A1 2.10568 0.00102 0.00000 -0.00085 -0.00095 2.10473 A2 2.13196 -0.00097 0.00000 -0.00742 -0.00753 2.12443 A3 2.00234 -0.00015 0.00000 0.00121 0.00110 2.00344 A4 2.10922 0.00026 0.00000 -0.00311 -0.00318 2.10603 A5 2.12471 -0.00016 0.00000 -0.00080 -0.00088 2.12383 A6 2.00530 -0.00017 0.00000 -0.00240 -0.00248 2.00282 A7 1.79368 0.01224 0.00000 0.00325 0.00322 1.79690 A8 2.21684 -0.00586 0.00000 0.00160 0.00158 2.21841 A9 2.26365 -0.00616 0.00000 -0.00306 -0.00309 2.26057 A10 1.80699 0.01045 0.00000 -0.00859 -0.00865 1.79834 A11 2.21941 -0.00538 0.00000 -0.00177 -0.00182 2.21759 A12 2.25093 -0.00498 0.00000 0.00829 0.00822 2.25915 A13 1.94391 0.00004 0.00000 0.00067 0.00067 1.94458 A14 1.94204 0.00001 0.00000 -0.00065 -0.00065 1.94140 A15 1.96344 0.00008 0.00000 -0.00032 -0.00032 1.96312 A16 1.86950 -0.00004 0.00000 0.00064 0.00064 1.87014 A17 1.87126 -0.00007 0.00000 -0.00066 -0.00066 1.87059 A18 1.86886 -0.00003 0.00000 0.00035 0.00035 1.86921 A19 1.94634 -0.00009 0.00000 0.00002 0.00002 1.94636 A20 1.93989 0.00018 0.00000 0.00024 0.00024 1.94013 A21 1.96307 -0.00004 0.00000 -0.00067 -0.00067 1.96240 A22 1.86936 0.00000 0.00000 0.00105 0.00105 1.87041 A23 1.87239 -0.00002 0.00000 -0.00124 -0.00124 1.87115 A24 1.86794 -0.00003 0.00000 0.00067 0.00067 1.86861 D1 1.00243 -0.00077 0.00000 0.04434 0.04428 1.04671 D2 -2.24752 0.00003 0.00000 0.02584 0.02587 -2.22164 D3 -2.46721 -0.00115 0.00000 0.01851 0.01848 -2.44872 D4 0.56603 -0.00035 0.00000 0.00002 0.00007 0.56611 D5 2.54995 0.00002 0.00000 0.02167 0.02167 2.57162 D6 -1.64860 0.00007 0.00000 0.02317 0.02317 -1.62543 D7 0.44554 0.00013 0.00000 0.02373 0.02372 0.46926 D8 -0.90175 -0.00013 0.00000 -0.00299 -0.00299 -0.90474 D9 1.18288 -0.00008 0.00000 -0.00149 -0.00149 1.18139 D10 -3.00617 -0.00002 0.00000 -0.00093 -0.00093 -3.00710 D11 0.99973 -0.00064 0.00000 0.04132 0.04130 1.04103 D12 -2.27521 0.00068 0.00000 0.05429 0.05429 -2.22091 D13 -2.47208 -0.00095 0.00000 0.01784 0.01783 -2.45425 D14 0.53617 0.00036 0.00000 0.03081 0.03083 0.56700 D15 2.49149 0.00012 0.00000 0.02665 0.02665 2.51813 D16 -1.70706 0.00011 0.00000 0.02747 0.02747 -1.67960 D17 0.39001 0.00013 0.00000 0.02725 0.02725 0.41726 D18 -0.96203 -0.00010 0.00000 0.00432 0.00432 -0.95771 D19 1.12260 -0.00011 0.00000 0.00514 0.00515 1.12775 D20 -3.06351 -0.00009 0.00000 0.00492 0.00492 -3.05858 D21 0.40169 0.00197 0.00000 -0.01495 -0.01500 0.38669 D22 -2.62883 0.00115 0.00000 0.00491 0.00494 -2.62389 D23 -2.60149 0.00050 0.00000 -0.02894 -0.02897 -2.63046 D24 0.65118 -0.00031 0.00000 -0.00908 -0.00903 0.64215 Item Value Threshold Converged? Maximum Force 0.012237 0.000450 NO RMS Force 0.002900 0.000300 NO Maximum Displacement 0.068273 0.001800 NO RMS Displacement 0.019560 0.001200 NO Predicted change in Energy= 4.132386D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.988166 -0.125160 -0.358385 2 6 0 -0.986537 -0.120237 0.354482 3 6 0 -0.692587 1.236618 0.048537 4 6 0 0.693675 1.234953 -0.076920 5 1 0 0.573584 -0.611561 -1.242641 6 1 0 -0.567845 -0.593414 1.243877 7 1 0 -1.394059 2.019633 -0.154038 8 1 0 1.395150 2.020209 0.117241 9 6 0 -2.174841 -0.812621 -0.219993 10 1 0 -1.959597 -1.867921 -0.433507 11 1 0 -3.025068 -0.789664 0.477473 12 1 0 -2.514558 -0.354720 -1.158254 13 6 0 2.172610 -0.809250 0.233615 14 1 0 1.974432 -1.873904 0.413600 15 1 0 3.042172 -0.749786 -0.437619 16 1 0 2.475154 -0.368507 1.192591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.099441 0.000000 3 C 2.201126 1.421642 0.000000 4 C 1.419808 2.201309 1.391928 0.000000 5 H 1.091042 2.286083 2.585748 2.186994 0.000000 6 H 2.282033 1.090973 2.189388 2.584350 2.736048 7 H 3.211991 2.236898 1.070612 2.231659 3.461193 8 H 2.234830 3.210954 2.231005 1.070698 3.074161 9 C 3.239810 1.490465 2.543338 3.527239 2.939400 10 H 3.425225 2.149924 3.387602 4.098150 2.941112 11 H 4.152863 2.149156 3.119339 4.270302 3.992594 12 H 3.600217 2.162916 2.703383 3.740201 3.099953 13 C 1.490420 3.235669 3.525504 2.542134 2.185246 14 H 2.150996 3.441827 4.113588 3.397931 2.509785 15 H 2.148343 4.153823 4.258001 3.095922 2.600211 16 H 2.162378 3.570345 3.730934 2.712270 3.099258 6 7 8 9 10 6 H 0.000000 7 H 3.076493 0.000000 8 H 3.457410 2.802371 0.000000 9 C 2.184813 2.938645 4.569846 0.000000 10 H 2.524868 3.938402 5.164805 1.097988 0.000000 11 H 2.581441 3.309252 5.250094 1.099942 1.768545 12 H 3.101114 2.810964 4.749000 1.097914 1.767207 13 C 2.928704 4.568805 2.936635 4.371053 4.317519 14 H 2.965162 5.179630 3.948102 4.329461 4.024203 15 H 3.985486 5.237389 3.270080 5.221928 5.125225 16 H 3.051730 4.742091 2.833505 4.880070 4.955750 11 12 13 14 15 11 H 0.000000 12 H 1.767880 0.000000 13 C 5.203432 4.910544 0.000000 14 H 5.116117 4.992963 1.097796 0.000000 15 H 6.135991 5.617174 1.100104 1.768695 0.000000 16 H 5.562482 5.515786 1.097917 1.767419 1.767617 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 0.971028 -0.131639 -0.401728 2 6 0 -0.969662 -0.133580 0.399128 3 6 0 -0.688885 1.226252 0.094028 4 6 0 0.690343 1.225606 -0.093576 5 1 0 0.516841 -0.608980 -1.271345 6 1 0 -0.511750 -0.615822 1.263988 7 1 0 -1.398248 2.011407 -0.068904 8 1 0 1.400331 2.008726 0.076814 9 6 0 -2.183009 -0.819890 -0.128368 10 1 0 -1.978244 -1.873012 -0.361997 11 1 0 -3.001039 -0.803848 0.606780 12 1 0 -2.564231 -0.352443 -1.045744 13 6 0 2.180429 -0.821909 0.129525 14 1 0 1.989856 -1.888295 0.307452 15 1 0 3.019005 -0.755805 -0.579453 16 1 0 2.526017 -0.390961 1.078353 --------------------------------------------------------------------- Rotational constants (GHZ): 6.2417146 2.4907497 1.9283523 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 140.9780491793 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000693 0.000463 0.000342 Ang= 0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.832321042560E-01 A.U. after 13 cycles NFock= 12 Conv=0.66D-08 -V/T= 1.0040 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 0.000763064 -0.000600493 -0.000231827 2 6 -0.000733784 0.000988022 -0.000305665 3 6 0.000278270 -0.000754668 0.000934828 4 6 -0.000449066 0.000857427 -0.000241660 5 1 -0.000101883 -0.000173117 -0.000013167 6 1 0.000017593 -0.000040652 0.000082235 7 1 0.000002346 -0.000145313 -0.000266186 8 1 0.000018925 0.000012168 0.000133645 9 6 -0.000049540 -0.000083380 -0.000057433 10 1 -0.000024021 -0.000013779 0.000027264 11 1 -0.000000661 0.000016167 -0.000001658 12 1 -0.000004258 -0.000000971 -0.000005866 13 6 0.000256009 -0.000057460 -0.000060876 14 1 0.000012067 -0.000013172 -0.000018429 15 1 0.000010618 -0.000002833 0.000020094 16 1 0.000004320 0.000012052 0.000004701 ------------------------------------------------------------------- Cartesian Forces: Max 0.000988022 RMS 0.000334440 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001715054 RMS 0.000398084 Search for a saddle point. Step number 21 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.07233 -0.00030 0.00049 0.01152 0.01886 Eigenvalues --- 0.02509 0.03024 0.04588 0.04598 0.04613 Eigenvalues --- 0.04631 0.06589 0.08784 0.09012 0.09263 Eigenvalues --- 0.10192 0.10817 0.10856 0.11405 0.11451 Eigenvalues --- 0.12128 0.12304 0.13178 0.13243 0.17486 Eigenvalues --- 0.17582 0.26016 0.26031 0.26147 0.26152 Eigenvalues --- 0.26448 0.27047 0.27117 0.28057 0.28126 Eigenvalues --- 0.28671 0.34464 0.42602 0.42847 0.52388 Eigenvalues --- 0.63321 1.20454 Eigenvectors required to have negative eigenvalues: D11 D1 D12 D2 D13 1 0.44522 0.39462 0.34864 0.33656 0.19338 A7 R4 D10 D9 D8 1 -0.17679 0.17107 -0.14536 -0.14133 -0.14117 RFO step: Lambda0=1.007641315D-05 Lambda=-3.11672382D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09891607 RMS(Int)= 0.02578475 Iteration 2 RMS(Cart)= 0.03381873 RMS(Int)= 0.00117605 Iteration 3 RMS(Cart)= 0.00122915 RMS(Int)= 0.00002697 Iteration 4 RMS(Cart)= 0.00000130 RMS(Int)= 0.00002695 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002695 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68305 0.00106 0.00000 0.01259 0.01259 2.69564 R2 2.06177 0.00013 0.00000 -0.00031 -0.00031 2.06146 R3 2.81649 0.00023 0.00000 0.00034 0.00034 2.81682 R4 2.68651 -0.00072 0.00000 -0.00606 -0.00606 2.68045 R5 2.06164 0.00009 0.00000 0.00125 0.00125 2.06289 R6 2.81657 0.00012 0.00000 0.00092 0.00092 2.81749 R7 2.63036 0.00055 0.00000 -0.00185 -0.00185 2.62851 R8 2.02316 -0.00006 0.00000 0.00075 0.00075 2.02392 R9 2.02333 0.00005 0.00000 -0.00074 -0.00074 2.02258 R10 2.07490 0.00000 0.00000 -0.00176 -0.00176 2.07313 R11 2.07859 0.00000 0.00000 0.00121 0.00121 2.07980 R12 2.07476 0.00001 0.00000 0.00013 0.00013 2.07488 R13 2.07453 0.00001 0.00000 -0.00073 -0.00073 2.07381 R14 2.07890 0.00000 0.00000 0.00028 0.00028 2.07918 R15 2.07476 0.00001 0.00000 0.00023 0.00023 2.07499 A1 2.10473 0.00013 0.00000 0.00043 0.00042 2.10515 A2 2.12443 -0.00007 0.00000 -0.00543 -0.00544 2.11900 A3 2.00344 -0.00007 0.00000 0.00259 0.00258 2.00602 A4 2.10603 -0.00002 0.00000 -0.00405 -0.00407 2.10197 A5 2.12383 0.00004 0.00000 -0.00047 -0.00049 2.12335 A6 2.00282 -0.00003 0.00000 0.00124 0.00122 2.00404 A7 1.79690 0.00172 0.00000 0.00536 0.00526 1.80216 A8 2.21841 -0.00089 0.00000 -0.00351 -0.00361 2.21480 A9 2.26057 -0.00084 0.00000 -0.00489 -0.00499 2.25558 A10 1.79834 0.00149 0.00000 -0.00650 -0.00653 1.79181 A11 2.21759 -0.00073 0.00000 -0.00038 -0.00040 2.21718 A12 2.25915 -0.00074 0.00000 0.00508 0.00505 2.26420 A13 1.94458 0.00003 0.00000 0.00940 0.00940 1.95398 A14 1.94140 -0.00002 0.00000 -0.00689 -0.00691 1.93449 A15 1.96312 0.00001 0.00000 -0.00403 -0.00406 1.95906 A16 1.87014 -0.00001 0.00000 0.00169 0.00170 1.87185 A17 1.87059 0.00000 0.00000 0.00283 0.00282 1.87342 A18 1.86921 0.00000 0.00000 -0.00286 -0.00290 1.86631 A19 1.94636 0.00001 0.00000 0.00440 0.00441 1.95076 A20 1.94013 0.00003 0.00000 -0.00247 -0.00247 1.93766 A21 1.96240 -0.00001 0.00000 -0.00284 -0.00284 1.95956 A22 1.87041 -0.00002 0.00000 0.00104 0.00104 1.87145 A23 1.87115 0.00001 0.00000 0.00109 0.00109 1.87225 A24 1.86861 -0.00001 0.00000 -0.00115 -0.00116 1.86744 D1 1.04671 -0.00019 0.00000 0.02041 0.02039 1.06710 D2 -2.22164 -0.00005 0.00000 0.00681 0.00683 -2.21482 D3 -2.44872 -0.00025 0.00000 0.01281 0.01279 -2.43593 D4 0.56611 -0.00011 0.00000 -0.00079 -0.00077 0.56534 D5 2.57162 0.00002 0.00000 0.13378 0.13378 2.70541 D6 -1.62543 0.00002 0.00000 0.13638 0.13638 -1.48905 D7 0.46926 0.00001 0.00000 0.13123 0.13124 0.60050 D8 -0.90474 0.00000 0.00000 0.12630 0.12630 -0.77844 D9 1.18139 0.00000 0.00000 0.12890 0.12889 1.31028 D10 -3.00710 -0.00001 0.00000 0.12375 0.12375 -2.88335 D11 1.04103 0.00010 0.00000 0.02077 0.02077 1.06179 D12 -2.22091 -0.00005 0.00000 -0.00427 -0.00428 -2.22519 D13 -2.45425 0.00008 0.00000 0.00989 0.00990 -2.44434 D14 0.56700 -0.00007 0.00000 -0.01515 -0.01515 0.55185 D15 2.51813 0.00004 0.00000 0.28324 0.28325 2.80139 D16 -1.67960 0.00003 0.00000 0.28704 0.28702 -1.39257 D17 0.41726 0.00001 0.00000 0.27574 0.27576 0.69302 D18 -0.95771 0.00002 0.00000 0.27197 0.27197 -0.68573 D19 1.12775 0.00001 0.00000 0.27577 0.27574 1.40349 D20 -3.05858 0.00000 0.00000 0.26447 0.26448 -2.79410 D21 0.38669 0.00005 0.00000 -0.01135 -0.01135 0.37534 D22 -2.62389 -0.00010 0.00000 0.00330 0.00333 -2.62056 D23 -2.63046 0.00020 0.00000 0.01438 0.01436 -2.61610 D24 0.64215 0.00005 0.00000 0.02903 0.02903 0.67118 Item Value Threshold Converged? Maximum Force 0.001715 0.000450 NO RMS Force 0.000398 0.000300 NO Maximum Displacement 0.471970 0.001800 NO RMS Displacement 0.126496 0.001200 NO Predicted change in Energy=-1.359578D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.980740 -0.121999 -0.371735 2 6 0 -0.978513 -0.131467 0.366754 3 6 0 -0.694331 1.229187 0.084231 4 6 0 0.688037 1.241029 -0.069572 5 1 0 0.563512 -0.595809 -1.261364 6 1 0 -0.554499 -0.613097 1.249881 7 1 0 -1.404086 2.007712 -0.108665 8 1 0 1.391648 2.023010 0.127889 9 6 0 -2.170116 -0.817955 -0.209222 10 1 0 -2.066603 -1.909819 -0.183751 11 1 0 -3.079750 -0.563118 0.355499 12 1 0 -2.350996 -0.530684 -1.253405 13 6 0 2.172738 -0.806767 0.204556 14 1 0 2.033776 -1.894288 0.252520 15 1 0 3.068901 -0.619394 -0.405642 16 1 0 2.399391 -0.461874 1.222087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.093831 0.000000 3 C 2.199879 1.418434 0.000000 4 C 1.426472 2.202616 1.390948 0.000000 5 H 1.090878 2.290027 2.592953 2.193137 0.000000 6 H 2.286433 1.091636 2.184560 2.592805 2.748927 7 H 3.208156 2.232313 1.071010 2.228522 3.460994 8 H 2.240431 3.211929 2.232347 1.070305 3.077994 9 C 3.230891 1.490951 2.540639 3.525331 2.937529 10 H 3.538070 2.156278 3.436321 4.186756 3.131354 11 H 4.148618 2.145144 2.996025 4.199030 3.986060 12 H 3.470566 2.160555 2.762418 3.711623 2.915246 13 C 1.490597 3.226875 3.518476 2.544200 2.187014 14 H 2.153971 3.492059 4.150541 3.427094 2.477815 15 H 2.146851 4.149245 4.221273 3.040170 2.647601 16 H 2.160637 3.500142 3.704796 2.738064 3.091264 6 7 8 9 10 6 H 0.000000 7 H 3.071821 0.000000 8 H 3.463440 2.805766 0.000000 9 C 2.186588 2.929387 4.568467 0.000000 10 H 2.454230 3.973867 5.246310 1.097055 0.000000 11 H 2.679423 3.103621 5.170422 1.100584 1.769424 12 H 3.082310 2.941177 4.736741 1.097980 1.768347 13 C 2.927121 4.562135 2.936600 4.362536 4.397672 14 H 3.055381 5.212961 3.971534 4.363990 4.123553 15 H 3.983696 5.195911 3.174922 5.246457 5.299796 16 H 2.957889 4.726118 2.896111 4.801649 4.900819 11 12 13 14 15 11 H 0.000000 12 H 1.766552 0.000000 13 C 5.260302 4.760887 0.000000 14 H 5.284957 4.832541 1.097412 0.000000 15 H 6.195838 5.486516 1.100254 1.769185 0.000000 16 H 5.548171 5.357142 1.098040 1.767921 1.767076 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 0.966865 -0.135944 -0.405588 2 6 0 -0.965500 -0.134719 0.400695 3 6 0 -0.686457 1.223562 0.102094 4 6 0 0.689749 1.229530 -0.099793 5 1 0 0.517210 -0.612229 -1.277929 6 1 0 -0.512714 -0.613914 1.270768 7 1 0 -1.399705 2.003854 -0.069614 8 1 0 1.402609 2.009760 0.069397 9 6 0 -2.178893 -0.819354 -0.130235 10 1 0 -2.078469 -1.911470 -0.103279 11 1 0 -3.067387 -0.558548 0.464613 12 1 0 -2.395000 -0.536158 -1.168819 13 6 0 2.175750 -0.822543 0.132052 14 1 0 2.034647 -1.909307 0.189907 15 1 0 3.050783 -0.641302 -0.509843 16 1 0 2.438939 -0.473878 1.139452 --------------------------------------------------------------------- Rotational constants (GHZ): 6.2315165 2.4987234 1.9341214 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 141.0092562872 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.003718 0.002294 0.000674 Ang= 0.51 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.832605862267E-01 A.U. after 15 cycles NFock= 14 Conv=0.26D-08 -V/T= 1.0040 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 -0.001809171 0.002082628 0.001316149 2 6 0.001511129 -0.003999003 0.000508817 3 6 0.001343567 0.004231814 -0.002138510 4 6 -0.000699381 -0.003086438 0.000221406 5 1 0.000118823 0.000381723 -0.000018946 6 1 -0.000193329 -0.000008690 0.000053032 7 1 -0.000089459 0.000350717 0.000543863 8 1 -0.000137455 0.000018443 -0.000442170 9 6 -0.000008381 0.000103436 0.000188221 10 1 0.000022460 -0.000002572 -0.000084304 11 1 -0.000040836 -0.000071820 -0.000091567 12 1 0.000071146 0.000056123 0.000010300 13 6 -0.000158246 -0.000058476 -0.000056130 14 1 0.000028249 -0.000007526 0.000010560 15 1 0.000013665 0.000000336 0.000001845 16 1 0.000027220 0.000009306 -0.000022568 ------------------------------------------------------------------- Cartesian Forces: Max 0.004231814 RMS 0.001147293 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.003663789 RMS 0.000972456 Search for a saddle point. Step number 22 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 17 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.07261 0.00017 0.00031 0.01245 0.01871 Eigenvalues --- 0.02505 0.03015 0.04588 0.04598 0.04613 Eigenvalues --- 0.04628 0.06338 0.08762 0.08979 0.09223 Eigenvalues --- 0.10193 0.10817 0.10859 0.11405 0.11451 Eigenvalues --- 0.12123 0.12306 0.13154 0.13259 0.17456 Eigenvalues --- 0.17662 0.26016 0.26031 0.26147 0.26152 Eigenvalues --- 0.26444 0.27046 0.27116 0.28057 0.28126 Eigenvalues --- 0.28680 0.34474 0.42600 0.42840 0.52394 Eigenvalues --- 0.63047 1.20102 Eigenvectors required to have negative eigenvalues: D11 D1 D12 D2 D13 1 0.43835 0.38182 0.36095 0.35039 0.19668 A7 R4 A10 D21 D6 1 -0.17586 0.17157 -0.13842 -0.13453 0.13162 RFO step: Lambda0=7.420600528D-05 Lambda=-1.43172235D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04147212 RMS(Int)= 0.00169569 Iteration 2 RMS(Cart)= 0.00175988 RMS(Int)= 0.00001020 Iteration 3 RMS(Cart)= 0.00000248 RMS(Int)= 0.00000999 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000999 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69564 -0.00293 0.00000 -0.01140 -0.01140 2.68425 R2 2.06146 -0.00020 0.00000 0.00047 0.00047 2.06193 R3 2.81682 -0.00007 0.00000 -0.00009 -0.00009 2.81673 R4 2.68045 0.00361 0.00000 0.00628 0.00628 2.68673 R5 2.06289 -0.00003 0.00000 -0.00117 -0.00117 2.06172 R6 2.81749 -0.00008 0.00000 -0.00076 -0.00076 2.81673 R7 2.62851 -0.00272 0.00000 0.00063 0.00063 2.62914 R8 2.02392 0.00022 0.00000 -0.00061 -0.00061 2.02330 R9 2.02258 -0.00016 0.00000 0.00093 0.00093 2.02351 R10 2.07313 0.00000 0.00000 0.00067 0.00067 2.07380 R11 2.07980 -0.00003 0.00000 -0.00061 -0.00061 2.07919 R12 2.07488 -0.00001 0.00000 0.00015 0.00015 2.07503 R13 2.07381 0.00000 0.00000 0.00001 0.00001 2.07382 R14 2.07918 0.00001 0.00000 0.00010 0.00010 2.07927 R15 2.07499 -0.00001 0.00000 -0.00006 -0.00006 2.07493 A1 2.10515 -0.00042 0.00000 -0.00012 -0.00012 2.10503 A2 2.11900 0.00034 0.00000 0.00383 0.00382 2.12282 A3 2.00602 0.00007 0.00000 -0.00187 -0.00188 2.00414 A4 2.10197 0.00022 0.00000 0.00350 0.00350 2.10546 A5 2.12335 -0.00026 0.00000 -0.00157 -0.00158 2.12177 A6 2.00404 0.00003 0.00000 0.00054 0.00053 2.00457 A7 1.80216 -0.00366 0.00000 -0.00463 -0.00466 1.79750 A8 2.21480 0.00184 0.00000 0.00226 0.00223 2.21702 A9 2.25558 0.00180 0.00000 0.00431 0.00428 2.25986 A10 1.79181 -0.00250 0.00000 0.00736 0.00734 1.79915 A11 2.21718 0.00123 0.00000 -0.00020 -0.00022 2.21696 A12 2.26420 0.00124 0.00000 -0.00558 -0.00560 2.25860 A13 1.95398 0.00002 0.00000 -0.00315 -0.00315 1.95083 A14 1.93449 0.00022 0.00000 0.00381 0.00381 1.93830 A15 1.95906 -0.00019 0.00000 0.00048 0.00047 1.95953 A16 1.87185 -0.00004 0.00000 -0.00066 -0.00066 1.87118 A17 1.87342 0.00001 0.00000 -0.00121 -0.00121 1.87221 A18 1.86631 -0.00002 0.00000 0.00071 0.00070 1.86701 A19 1.95076 0.00005 0.00000 -0.00020 -0.00020 1.95056 A20 1.93766 -0.00001 0.00000 0.00014 0.00014 1.93780 A21 1.95956 0.00001 0.00000 0.00049 0.00049 1.96004 A22 1.87145 -0.00002 0.00000 -0.00032 -0.00032 1.87113 A23 1.87225 -0.00001 0.00000 0.00011 0.00011 1.87235 A24 1.86744 -0.00002 0.00000 -0.00025 -0.00025 1.86719 D1 1.06710 0.00018 0.00000 -0.02029 -0.02031 1.04679 D2 -2.21482 0.00003 0.00000 -0.00962 -0.00961 -2.22442 D3 -2.43593 0.00014 0.00000 -0.01461 -0.01462 -2.45055 D4 0.56534 0.00000 0.00000 -0.00394 -0.00392 0.56142 D5 2.70541 0.00006 0.00000 -0.01679 -0.01679 2.68862 D6 -1.48905 0.00007 0.00000 -0.01723 -0.01723 -1.50629 D7 0.60050 0.00004 0.00000 -0.01713 -0.01713 0.58337 D8 -0.77844 -0.00007 0.00000 -0.01114 -0.01114 -0.78959 D9 1.31028 -0.00006 0.00000 -0.01159 -0.01159 1.29869 D10 -2.88335 -0.00009 0.00000 -0.01148 -0.01148 -2.89483 D11 1.06179 0.00019 0.00000 -0.01493 -0.01493 1.04687 D12 -2.22519 0.00010 0.00000 -0.00148 -0.00149 -2.22668 D13 -2.44434 0.00018 0.00000 -0.00672 -0.00671 -2.45105 D14 0.55185 0.00008 0.00000 0.00673 0.00673 0.55858 D15 2.80139 -0.00011 0.00000 -0.10538 -0.10537 2.69601 D16 -1.39257 0.00000 0.00000 -0.10573 -0.10573 -1.49830 D17 0.69302 0.00000 0.00000 -0.10190 -0.10189 0.59113 D18 -0.68573 -0.00009 0.00000 -0.09698 -0.09698 -0.78272 D19 1.40349 0.00002 0.00000 -0.09733 -0.09734 1.30615 D20 -2.79410 0.00002 0.00000 -0.09350 -0.09350 -2.88760 D21 0.37534 -0.00047 0.00000 0.00849 0.00848 0.38382 D22 -2.62056 -0.00030 0.00000 -0.00326 -0.00324 -2.62380 D23 -2.61610 -0.00035 0.00000 -0.00513 -0.00515 -2.62125 D24 0.67118 -0.00019 0.00000 -0.01688 -0.01687 0.65431 Item Value Threshold Converged? Maximum Force 0.003664 0.000450 NO RMS Force 0.000972 0.000300 NO Maximum Displacement 0.159071 0.001800 NO RMS Displacement 0.041484 0.001200 NO Predicted change in Energy=-3.890842D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.985222 -0.125725 -0.363372 2 6 0 -0.984835 -0.126659 0.363575 3 6 0 -0.693956 1.232591 0.064870 4 6 0 0.690478 1.233123 -0.073005 5 1 0 0.563941 -0.609233 -1.246154 6 1 0 -0.562170 -0.604056 1.248880 7 1 0 -1.398316 2.013737 -0.135271 8 1 0 1.392629 2.017990 0.120829 9 6 0 -2.176649 -0.813879 -0.210042 10 1 0 -2.031570 -1.900116 -0.267928 11 1 0 -3.070063 -0.637199 0.407348 12 1 0 -2.412426 -0.462051 -1.223136 13 6 0 2.178152 -0.807524 0.214384 14 1 0 2.032102 -1.892911 0.284635 15 1 0 3.069515 -0.638643 -0.408208 16 1 0 2.417795 -0.444778 1.222653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.099899 0.000000 3 C 2.201829 1.421758 0.000000 4 C 1.420441 2.201428 1.391283 0.000000 5 H 1.091129 2.285348 2.587162 2.187822 0.000000 6 H 2.285296 1.091017 2.189183 2.586839 2.737398 7 H 3.211010 2.236316 1.070686 2.230762 3.458972 8 H 2.235161 3.211040 2.230206 1.070796 3.075332 9 C 3.239521 1.490547 2.542046 3.525538 2.937046 10 H 3.501229 2.153974 3.422546 4.155085 3.059409 11 H 4.159441 2.147265 3.042909 4.227354 3.992597 12 H 3.520841 2.160592 2.735674 3.718122 2.980093 13 C 1.490549 3.238877 3.526107 2.541654 2.185902 14 H 2.153791 3.496825 4.153125 3.420519 2.479242 15 H 2.146945 4.158790 4.229543 3.045601 2.642143 16 H 2.160911 3.523792 3.719815 2.734539 3.091735 6 7 8 9 10 6 H 0.000000 7 H 3.076988 0.000000 8 H 3.459605 2.802674 0.000000 9 C 2.186097 2.933736 4.568228 0.000000 10 H 2.477825 3.966971 5.218029 1.097410 0.000000 11 H 2.645525 3.180666 5.200745 1.100261 1.769018 12 H 3.091032 2.888148 4.736591 1.098060 1.767910 13 C 2.936145 4.568687 2.934166 4.375439 4.375859 14 H 3.053057 5.215936 3.966220 4.372939 4.101073 15 H 3.992026 5.202993 3.185832 5.252829 5.256621 16 H 2.984334 4.738245 2.886210 4.826776 4.912911 11 12 13 14 15 11 H 0.000000 12 H 1.766817 0.000000 13 C 5.254523 4.822782 0.000000 14 H 5.255850 4.906584 1.097420 0.000000 15 H 6.193509 5.544996 1.100304 1.769024 0.000000 16 H 5.551427 5.414169 1.098007 1.767972 1.766926 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 0.970681 -0.134249 -0.400695 2 6 0 -0.970242 -0.135281 0.400799 3 6 0 -0.689259 1.224587 0.095506 4 6 0 0.688915 1.223996 -0.095029 5 1 0 0.515461 -0.614459 -1.268298 6 1 0 -0.514744 -0.615981 1.267844 7 1 0 -1.399758 2.007163 -0.075184 8 1 0 1.398923 2.007447 0.074375 9 6 0 -2.183908 -0.819320 -0.129141 10 1 0 -2.042498 -1.905529 -0.195935 11 1 0 -3.052924 -0.643604 0.522402 12 1 0 -2.457681 -0.463990 -1.131401 13 6 0 2.183908 -0.819237 0.129027 14 1 0 2.039285 -1.904677 0.201375 15 1 0 3.051109 -0.649374 -0.526549 16 1 0 2.462253 -0.459984 1.128567 --------------------------------------------------------------------- Rotational constants (GHZ): 6.2566942 2.4865032 1.9274190 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 140.9653293339 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001993 -0.000705 -0.000699 Ang= -0.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.832240364583E-01 A.U. after 14 cycles NFock= 13 Conv=0.54D-08 -V/T= 1.0040 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 0.000383767 -0.000358548 -0.000128115 2 6 -0.000374941 0.000693495 -0.000069949 3 6 -0.000280316 -0.000806726 0.000136279 4 6 0.000157869 0.000519140 -0.000013529 5 1 -0.000032612 -0.000044716 0.000029988 6 1 0.000012251 0.000025384 -0.000019809 7 1 0.000008246 -0.000009368 0.000066624 8 1 0.000033472 -0.000004878 0.000036663 9 6 -0.000012799 -0.000012315 -0.000061145 10 1 0.000003443 0.000001875 -0.000002850 11 1 0.000014773 0.000003371 0.000033522 12 1 -0.000023732 -0.000009059 0.000006177 13 6 0.000103878 0.000017709 -0.000029842 14 1 -0.000007172 0.000003075 0.000014437 15 1 0.000007772 -0.000017131 0.000001336 16 1 0.000006103 -0.000001307 0.000000214 ------------------------------------------------------------------- Cartesian Forces: Max 0.000806726 RMS 0.000203727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000868268 RMS 0.000215807 Search for a saddle point. Step number 23 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 17 20 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.07180 0.00017 0.00052 0.01252 0.01866 Eigenvalues --- 0.02504 0.03005 0.04588 0.04598 0.04612 Eigenvalues --- 0.04627 0.06246 0.08780 0.08967 0.09235 Eigenvalues --- 0.10185 0.10816 0.10857 0.11405 0.11452 Eigenvalues --- 0.12119 0.12306 0.13145 0.13255 0.17466 Eigenvalues --- 0.17676 0.26016 0.26031 0.26147 0.26152 Eigenvalues --- 0.26433 0.27045 0.27117 0.28057 0.28126 Eigenvalues --- 0.28683 0.34440 0.42600 0.42836 0.52399 Eigenvalues --- 0.62961 1.19920 Eigenvectors required to have negative eigenvalues: D11 D1 D12 D2 D13 1 0.43396 0.38466 0.35858 0.35401 0.19748 A7 R4 A10 D10 D21 1 -0.17424 0.17157 -0.13692 -0.13538 -0.13510 RFO step: Lambda0=4.160414162D-06 Lambda=-1.15513295D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03100510 RMS(Int)= 0.00093431 Iteration 2 RMS(Cart)= 0.00096855 RMS(Int)= 0.00000126 Iteration 3 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000111 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68425 0.00050 0.00000 0.00383 0.00383 2.68807 R2 2.06193 0.00001 0.00000 -0.00027 -0.00027 2.06167 R3 2.81673 0.00008 0.00000 0.00015 0.00015 2.81688 R4 2.68673 -0.00062 0.00000 -0.00131 -0.00131 2.68543 R5 2.06172 -0.00002 0.00000 0.00019 0.00019 2.06191 R6 2.81673 0.00003 0.00000 0.00013 0.00013 2.81686 R7 2.62914 0.00066 0.00000 -0.00065 -0.00065 2.62850 R8 2.02330 -0.00002 0.00000 0.00022 0.00022 2.02352 R9 2.02351 0.00003 0.00000 -0.00026 -0.00026 2.02325 R10 2.07380 0.00000 0.00000 0.00043 0.00043 2.07423 R11 2.07919 0.00001 0.00000 -0.00012 -0.00012 2.07907 R12 2.07503 0.00000 0.00000 -0.00025 -0.00025 2.07478 R13 2.07382 0.00000 0.00000 0.00014 0.00014 2.07396 R14 2.07927 0.00000 0.00000 -0.00010 -0.00010 2.07917 R15 2.07493 0.00000 0.00000 -0.00002 -0.00002 2.07491 A1 2.10503 0.00006 0.00000 -0.00056 -0.00057 2.10447 A2 2.12282 -0.00005 0.00000 -0.00083 -0.00083 2.12199 A3 2.00414 -0.00001 0.00000 0.00049 0.00048 2.00463 A4 2.10546 -0.00004 0.00000 -0.00121 -0.00121 2.10426 A5 2.12177 0.00004 0.00000 0.00167 0.00167 2.12344 A6 2.00457 0.00000 0.00000 -0.00061 -0.00061 2.00396 A7 1.79750 0.00087 0.00000 0.00155 0.00154 1.79905 A8 2.21702 -0.00045 0.00000 -0.00082 -0.00083 2.21620 A9 2.25986 -0.00041 0.00000 -0.00010 -0.00010 2.25976 A10 1.79915 0.00067 0.00000 -0.00202 -0.00202 1.79712 A11 2.21696 -0.00037 0.00000 -0.00056 -0.00056 2.21640 A12 2.25860 -0.00030 0.00000 0.00249 0.00249 2.26109 A13 1.95083 0.00000 0.00000 -0.00262 -0.00262 1.94821 A14 1.93830 -0.00005 0.00000 0.00042 0.00042 1.93871 A15 1.95953 0.00005 0.00000 0.00204 0.00204 1.96158 A16 1.87118 0.00001 0.00000 -0.00044 -0.00044 1.87074 A17 1.87221 -0.00001 0.00000 -0.00054 -0.00054 1.87167 A18 1.86701 0.00001 0.00000 0.00116 0.00116 1.86817 A19 1.95056 -0.00001 0.00000 -0.00072 -0.00072 1.94984 A20 1.93780 0.00002 0.00000 0.00047 0.00047 1.93827 A21 1.96004 0.00000 0.00000 0.00045 0.00045 1.96049 A22 1.87113 -0.00001 0.00000 -0.00006 -0.00006 1.87106 A23 1.87235 -0.00001 0.00000 -0.00046 -0.00046 1.87189 A24 1.86719 -0.00001 0.00000 0.00031 0.00031 1.86750 D1 1.04679 -0.00008 0.00000 0.00650 0.00649 1.05329 D2 -2.22442 -0.00005 0.00000 0.00598 0.00598 -2.21844 D3 -2.45055 -0.00009 0.00000 0.00354 0.00354 -2.44701 D4 0.56142 -0.00006 0.00000 0.00303 0.00303 0.56445 D5 2.68862 -0.00002 0.00000 -0.01736 -0.01736 2.67126 D6 -1.50629 -0.00001 0.00000 -0.01760 -0.01760 -1.52389 D7 0.58337 0.00000 0.00000 -0.01657 -0.01657 0.56680 D8 -0.78959 -0.00001 0.00000 -0.02033 -0.02034 -0.80992 D9 1.29869 -0.00001 0.00000 -0.02057 -0.02057 1.27812 D10 -2.89483 0.00000 0.00000 -0.01955 -0.01955 -2.91438 D11 1.04687 -0.00006 0.00000 0.00564 0.00564 1.05251 D12 -2.22668 0.00001 0.00000 0.01033 0.01033 -2.21635 D13 -2.45105 -0.00006 0.00000 0.00504 0.00504 -2.44601 D14 0.55858 0.00001 0.00000 0.00973 0.00973 0.56832 D15 2.69601 0.00001 0.00000 -0.07262 -0.07262 2.62339 D16 -1.49830 -0.00002 0.00000 -0.07466 -0.07466 -1.57296 D17 0.59113 -0.00001 0.00000 -0.07150 -0.07150 0.51963 D18 -0.78272 0.00000 0.00000 -0.07334 -0.07334 -0.85606 D19 1.30615 -0.00002 0.00000 -0.07538 -0.07538 1.23078 D20 -2.88760 -0.00002 0.00000 -0.07222 -0.07222 -2.95982 D21 0.38382 0.00003 0.00000 -0.00398 -0.00398 0.37984 D22 -2.62380 0.00000 0.00000 -0.00312 -0.00312 -2.62692 D23 -2.62125 -0.00005 0.00000 -0.00876 -0.00876 -2.63002 D24 0.65431 -0.00008 0.00000 -0.00790 -0.00790 0.64641 Item Value Threshold Converged? Maximum Force 0.000868 0.000450 NO RMS Force 0.000216 0.000300 YES Maximum Displacement 0.120366 0.001800 NO RMS Displacement 0.031016 0.001200 NO Predicted change in Energy=-3.896587D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.984009 -0.129067 -0.362371 2 6 0 -0.985037 -0.122088 0.361588 3 6 0 -0.691807 1.234970 0.058530 4 6 0 0.692129 1.234378 -0.080880 5 1 0 0.565002 -0.615681 -1.244354 6 1 0 -0.566158 -0.594944 1.251243 7 1 0 -1.395613 2.017316 -0.139478 8 1 0 1.396561 2.018553 0.106622 9 6 0 -2.174651 -0.812686 -0.212722 10 1 0 -1.998913 -1.889620 -0.331623 11 1 0 -3.052830 -0.696713 0.439798 12 1 0 -2.452085 -0.417465 -1.198764 13 6 0 2.174303 -0.809476 0.222624 14 1 0 2.018325 -1.891814 0.315936 15 1 0 3.063622 -0.662038 -0.408186 16 1 0 2.422995 -0.428957 1.222097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.097929 0.000000 3 C 2.201389 1.421068 0.000000 4 C 1.422467 2.201968 1.390940 0.000000 5 H 1.090988 2.285893 2.588820 2.189190 0.000000 6 H 2.285565 1.091118 2.187906 2.589258 2.740066 7 H 3.212357 2.235327 1.070801 2.230492 3.463732 8 H 2.236610 3.212376 2.231053 1.070659 3.075031 9 C 3.235253 1.490617 2.542695 3.525093 2.934072 10 H 3.463858 2.152361 3.409371 4.130853 3.004939 11 H 4.154728 2.147575 3.074279 4.245578 3.991447 12 H 3.548164 2.161984 2.722114 3.723483 3.023935 13 C 1.490629 3.236239 3.524383 2.542891 2.186190 14 H 2.153413 3.486288 4.145824 3.418967 2.484989 15 H 2.147312 4.156410 4.233168 3.054096 2.635228 16 H 2.161285 3.528360 3.718135 2.731360 3.093604 6 7 8 9 10 6 H 0.000000 7 H 3.073435 0.000000 8 H 3.463061 2.802999 0.000000 9 C 2.185831 2.936185 4.568529 0.000000 10 H 2.496886 3.957909 5.195683 1.097638 0.000000 11 H 2.617697 3.232319 5.223098 1.100196 1.768858 12 H 3.096894 2.857688 4.738173 1.097929 1.767637 13 C 2.934997 4.567950 2.935317 4.370690 4.346220 14 H 3.039116 5.209959 3.965018 4.361771 4.069095 15 H 3.991680 5.209215 3.198388 5.244083 5.209806 16 H 2.993900 4.734966 2.878915 4.831594 4.909262 11 12 13 14 15 11 H 0.000000 12 H 1.767417 0.000000 13 C 5.232857 4.855664 0.000000 14 H 5.211547 4.944956 1.097493 0.000000 15 H 6.175052 5.577442 1.100249 1.768997 0.000000 16 H 5.537900 5.443078 1.097994 1.767721 1.767075 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 0.968795 -0.135350 -0.401201 2 6 0 -0.969601 -0.133848 0.401248 3 6 0 -0.688279 1.225490 0.097127 4 6 0 0.688945 1.225899 -0.097726 5 1 0 0.514546 -0.615126 -1.269376 6 1 0 -0.515520 -0.613573 1.269703 7 1 0 -1.399182 2.009378 -0.066437 8 1 0 1.400621 2.008567 0.067382 9 6 0 -2.181560 -0.819934 -0.130148 10 1 0 -2.011127 -1.895928 -0.264300 11 1 0 -3.032796 -0.708949 0.557973 12 1 0 -2.498207 -0.417105 -1.101184 13 6 0 2.181365 -0.820315 0.130282 14 1 0 2.028865 -1.903331 0.221440 15 1 0 3.044700 -0.668064 -0.534564 16 1 0 2.470114 -0.447527 1.121868 --------------------------------------------------------------------- Rotational constants (GHZ): 6.2427606 2.4912110 1.9294486 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 140.9759906149 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001083 -0.000491 -0.000123 Ang= -0.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.832210070636E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-08 -V/T= 1.0040 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 -0.000439030 0.000360586 0.000236585 2 6 0.000455906 -0.000739001 -0.000070004 3 6 0.000390842 0.000859340 -0.000063337 4 6 -0.000279234 -0.000541849 -0.000025482 5 1 0.000058466 0.000046534 -0.000063338 6 1 -0.000047358 -0.000029418 0.000062884 7 1 0.000015012 0.000016509 -0.000072515 8 1 -0.000050677 0.000015025 -0.000043018 9 6 -0.000012268 0.000000415 0.000050027 10 1 0.000000703 0.000000777 0.000007392 11 1 -0.000006727 -0.000004923 -0.000018362 12 1 0.000005793 0.000014783 0.000001095 13 6 -0.000082266 -0.000019225 0.000018969 14 1 0.000001950 -0.000000257 -0.000003101 15 1 -0.000013670 0.000004113 -0.000009327 16 1 0.000002558 0.000016592 -0.000008467 ------------------------------------------------------------------- Cartesian Forces: Max 0.000859340 RMS 0.000225631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000884537 RMS 0.000227867 Search for a saddle point. Step number 24 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 16 17 20 21 22 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.07136 0.00014 0.00046 0.01257 0.01861 Eigenvalues --- 0.02501 0.02997 0.04588 0.04598 0.04612 Eigenvalues --- 0.04626 0.06203 0.08784 0.08970 0.09237 Eigenvalues --- 0.10184 0.10817 0.10858 0.11405 0.11452 Eigenvalues --- 0.12119 0.12306 0.13143 0.13258 0.17464 Eigenvalues --- 0.17692 0.26016 0.26031 0.26147 0.26152 Eigenvalues --- 0.26430 0.27045 0.27117 0.28057 0.28126 Eigenvalues --- 0.28684 0.34416 0.42600 0.42832 0.52392 Eigenvalues --- 0.62933 1.19899 Eigenvectors required to have negative eigenvalues: D11 D1 D12 D2 D13 1 0.43699 0.38521 0.35633 0.35431 0.19934 A7 R4 D21 D10 A10 1 -0.17370 0.17161 -0.13692 -0.13652 -0.13615 RFO step: Lambda0=4.989225522D-06 Lambda=-6.80967249D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00888218 RMS(Int)= 0.00006977 Iteration 2 RMS(Cart)= 0.00007246 RMS(Int)= 0.00000037 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68807 -0.00052 0.00000 -0.00252 -0.00252 2.68556 R2 2.06167 0.00001 0.00000 0.00025 0.00025 2.06192 R3 2.81688 -0.00007 0.00000 -0.00008 -0.00008 2.81680 R4 2.68543 0.00065 0.00000 0.00064 0.00064 2.68606 R5 2.06191 0.00005 0.00000 0.00008 0.00008 2.06199 R6 2.81686 -0.00001 0.00000 -0.00003 -0.00003 2.81683 R7 2.62850 -0.00081 0.00000 0.00042 0.00042 2.62892 R8 2.02352 0.00002 0.00000 -0.00015 -0.00015 2.02337 R9 2.02325 -0.00003 0.00000 0.00014 0.00014 2.02339 R10 2.07423 0.00000 0.00000 0.00003 0.00003 2.07427 R11 2.07907 -0.00001 0.00000 -0.00007 -0.00007 2.07900 R12 2.07478 0.00000 0.00000 0.00003 0.00003 2.07482 R13 2.07396 0.00000 0.00000 0.00009 0.00009 2.07405 R14 2.07917 -0.00001 0.00000 -0.00005 -0.00005 2.07912 R15 2.07491 0.00000 0.00000 -0.00003 -0.00003 2.07488 A1 2.10447 -0.00005 0.00000 0.00034 0.00034 2.10480 A2 2.12199 0.00005 0.00000 0.00084 0.00084 2.12284 A3 2.00463 0.00000 0.00000 -0.00077 -0.00077 2.00386 A4 2.10426 0.00005 0.00000 0.00064 0.00064 2.10490 A5 2.12344 -0.00003 0.00000 -0.00027 -0.00027 2.12317 A6 2.00396 -0.00003 0.00000 -0.00060 -0.00060 2.00336 A7 1.79905 -0.00088 0.00000 -0.00107 -0.00108 1.79797 A8 2.21620 0.00047 0.00000 0.00083 0.00083 2.21702 A9 2.25976 0.00040 0.00000 -0.00011 -0.00011 2.25965 A10 1.79712 -0.00068 0.00000 0.00104 0.00104 1.79816 A11 2.21640 0.00038 0.00000 0.00056 0.00056 2.21696 A12 2.26109 0.00029 0.00000 -0.00158 -0.00158 2.25951 A13 1.94821 0.00000 0.00000 -0.00024 -0.00024 1.94798 A14 1.93871 0.00003 0.00000 0.00036 0.00036 1.93908 A15 1.96158 -0.00003 0.00000 -0.00003 -0.00003 1.96155 A16 1.87074 -0.00001 0.00000 -0.00009 -0.00009 1.87065 A17 1.87167 0.00001 0.00000 0.00006 0.00006 1.87173 A18 1.86817 -0.00001 0.00000 -0.00008 -0.00008 1.86809 A19 1.94984 0.00001 0.00000 -0.00065 -0.00065 1.94919 A20 1.93827 -0.00003 0.00000 0.00022 0.00022 1.93850 A21 1.96049 -0.00001 0.00000 0.00033 0.00033 1.96082 A22 1.87106 0.00000 0.00000 -0.00016 -0.00016 1.87091 A23 1.87189 0.00001 0.00000 0.00006 0.00006 1.87196 A24 1.86750 0.00001 0.00000 0.00020 0.00020 1.86771 D1 1.05329 0.00010 0.00000 -0.00337 -0.00337 1.04992 D2 -2.21844 0.00003 0.00000 -0.00335 -0.00335 -2.22179 D3 -2.44701 0.00009 0.00000 -0.00217 -0.00216 -2.44917 D4 0.56445 0.00002 0.00000 -0.00215 -0.00215 0.56231 D5 2.67126 0.00001 0.00000 -0.02089 -0.02089 2.65037 D6 -1.52389 0.00001 0.00000 -0.02137 -0.02137 -1.54526 D7 0.56680 -0.00001 0.00000 -0.02074 -0.02074 0.54607 D8 -0.80992 -0.00001 0.00000 -0.01955 -0.01955 -0.82948 D9 1.27812 -0.00001 0.00000 -0.02004 -0.02004 1.25808 D10 -2.91438 -0.00002 0.00000 -0.01940 -0.01941 -2.93378 D11 1.05251 0.00009 0.00000 -0.00303 -0.00303 1.04948 D12 -2.21635 -0.00002 0.00000 -0.00586 -0.00586 -2.22221 D13 -2.44601 0.00005 0.00000 -0.00390 -0.00390 -2.44991 D14 0.56832 -0.00006 0.00000 -0.00672 -0.00672 0.56159 D15 2.62339 0.00001 0.00000 -0.00639 -0.00639 2.61700 D16 -1.57296 0.00002 0.00000 -0.00642 -0.00642 -1.57938 D17 0.51963 0.00001 0.00000 -0.00629 -0.00629 0.51334 D18 -0.85606 -0.00001 0.00000 -0.00697 -0.00697 -0.86303 D19 1.23078 -0.00001 0.00000 -0.00700 -0.00700 1.22378 D20 -2.95982 -0.00001 0.00000 -0.00687 -0.00687 -2.96669 D21 0.37984 -0.00011 0.00000 0.00234 0.00234 0.38218 D22 -2.62692 -0.00005 0.00000 0.00209 0.00209 -2.62484 D23 -2.63002 0.00001 0.00000 0.00517 0.00517 -2.62485 D24 0.64641 0.00007 0.00000 0.00492 0.00492 0.65132 Item Value Threshold Converged? Maximum Force 0.000885 0.000450 NO RMS Force 0.000228 0.000300 YES Maximum Displacement 0.031259 0.001800 NO RMS Displacement 0.008882 0.001200 NO Predicted change in Energy=-9.199535D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.985408 -0.127271 -0.361136 2 6 0 -0.985397 -0.123114 0.360085 3 6 0 -0.692552 1.234651 0.058251 4 6 0 0.692007 1.233939 -0.077148 5 1 0 0.567065 -0.613053 -1.244055 6 1 0 -0.566520 -0.597352 1.249057 7 1 0 -1.395762 2.016387 -0.143820 8 1 0 1.394921 2.018519 0.114717 9 6 0 -2.175611 -0.812828 -0.214011 10 1 0 -1.997569 -1.888545 -0.340420 11 1 0 -3.051689 -0.703370 0.442388 12 1 0 -2.457740 -0.411991 -1.196466 13 6 0 2.175502 -0.808722 0.222939 14 1 0 2.011368 -1.888380 0.332478 15 1 0 3.060336 -0.677591 -0.417655 16 1 0 2.436083 -0.416611 1.214857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.098630 0.000000 3 C 2.201423 1.421404 0.000000 4 C 1.421135 2.201466 1.391163 0.000000 5 H 1.091120 2.285486 2.587788 2.188302 0.000000 6 H 2.285208 1.091160 2.188639 2.587728 2.738771 7 H 3.211303 2.236020 1.070724 2.230571 3.460804 8 H 2.235743 3.211341 2.230510 1.070731 3.075188 9 C 3.237850 1.490604 2.542786 3.525793 2.936524 10 H 3.464198 2.152195 3.408279 4.129532 3.003462 11 H 4.156403 2.147796 3.077176 4.247156 3.993448 12 H 3.554449 2.161965 2.720595 3.725971 3.031854 13 C 1.490586 3.237307 3.525370 2.542298 2.185733 14 H 2.152951 3.478150 4.140012 3.414291 2.489563 15 H 2.147412 4.156956 4.238788 3.062496 2.627452 16 H 2.161465 3.538828 3.721930 2.726792 3.094845 6 7 8 9 10 6 H 0.000000 7 H 3.075611 0.000000 8 H 3.460745 2.802634 0.000000 9 C 2.185445 2.935567 4.568729 0.000000 10 H 2.498303 3.955922 5.194351 1.097654 0.000000 11 H 2.614960 3.237717 5.223828 1.100161 1.768784 12 H 3.097039 2.851821 4.740208 1.097945 1.767705 13 C 2.935350 4.568335 2.935015 4.373000 4.347173 14 H 3.025289 5.204095 3.961222 4.357322 4.065017 15 H 3.992299 5.214338 3.213415 5.241651 5.201421 16 H 3.008232 4.737987 2.867784 4.844210 4.923692 11 12 13 14 15 11 H 0.000000 12 H 1.767348 0.000000 13 C 5.232856 4.862000 0.000000 14 H 5.201045 4.948769 1.097542 0.000000 15 H 6.172292 5.579091 1.100222 1.768910 0.000000 16 H 5.549286 5.455639 1.097977 1.767789 1.767172 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 0.969869 -0.134288 -0.400802 2 6 0 -0.969839 -0.134271 0.400312 3 6 0 -0.688650 1.225405 0.096002 4 6 0 0.689224 1.225070 -0.095827 5 1 0 0.515496 -0.613876 -1.269181 6 1 0 -0.515329 -0.614722 1.268193 7 1 0 -1.398999 2.008777 -0.071866 8 1 0 1.399914 2.008046 0.072499 9 6 0 -2.182965 -0.819587 -0.129373 10 1 0 -2.010956 -1.894487 -0.270253 11 1 0 -3.031435 -0.714260 0.562984 12 1 0 -2.504707 -0.411952 -1.096740 13 6 0 2.182363 -0.820174 0.129542 14 1 0 2.022113 -1.900488 0.238354 15 1 0 3.040389 -0.685028 -0.545747 16 1 0 2.483494 -0.434936 1.112632 --------------------------------------------------------------------- Rotational constants (GHZ): 6.2484504 2.4890919 1.9282894 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 140.9716331088 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000163 -0.000166 0.000063 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.832203119313E-01 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 1.0040 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 0.000131960 -0.000140415 -0.000055952 2 6 -0.000147201 0.000115604 0.000026535 3 6 0.000001635 -0.000103709 0.000026941 4 6 -0.000032196 0.000176053 0.000015574 5 1 -0.000011097 -0.000012474 -0.000004440 6 1 0.000014096 -0.000000868 -0.000007157 7 1 -0.000009146 -0.000005448 0.000018084 8 1 0.000011696 0.000005481 -0.000005537 9 6 0.000003299 -0.000012757 -0.000023139 10 1 -0.000003522 -0.000001371 0.000000056 11 1 -0.000000097 0.000002749 0.000001407 12 1 0.000001268 -0.000005071 -0.000001939 13 6 0.000031101 -0.000011199 0.000009625 14 1 -0.000000012 -0.000000342 0.000002581 15 1 0.000002031 -0.000004442 -0.000002058 16 1 0.000006186 -0.000001791 -0.000000583 ------------------------------------------------------------------- Cartesian Forces: Max 0.000176053 RMS 0.000050615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000236513 RMS 0.000058950 Search for a saddle point. Step number 25 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 16 17 20 21 22 23 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.07185 0.00003 0.00036 0.01299 0.01866 Eigenvalues --- 0.02504 0.02992 0.04588 0.04598 0.04612 Eigenvalues --- 0.04626 0.06166 0.08784 0.08967 0.09236 Eigenvalues --- 0.10181 0.10816 0.10857 0.11405 0.11452 Eigenvalues --- 0.12119 0.12307 0.13140 0.13261 0.17462 Eigenvalues --- 0.17731 0.26016 0.26031 0.26147 0.26152 Eigenvalues --- 0.26427 0.27045 0.27117 0.28057 0.28126 Eigenvalues --- 0.28688 0.34414 0.42600 0.42831 0.52408 Eigenvalues --- 0.62899 1.19882 Eigenvectors required to have negative eigenvalues: D11 D1 D12 D2 D13 1 0.43444 0.38374 0.35744 0.35717 0.20114 A7 R4 D21 A10 D10 1 -0.17352 0.17215 -0.13724 -0.13559 -0.12712 RFO step: Lambda0=1.649731288D-07 Lambda=-8.01893771D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01573310 RMS(Int)= 0.00021187 Iteration 2 RMS(Cart)= 0.00021968 RMS(Int)= 0.00000017 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68556 0.00021 0.00000 0.00143 0.00143 2.68699 R2 2.06192 0.00001 0.00000 -0.00004 -0.00004 2.06188 R3 2.81680 0.00004 0.00000 -0.00005 -0.00005 2.81675 R4 2.68606 -0.00007 0.00000 -0.00014 -0.00014 2.68593 R5 2.06199 0.00000 0.00000 0.00000 0.00000 2.06200 R6 2.81683 0.00002 0.00000 -0.00001 -0.00001 2.81682 R7 2.62892 0.00014 0.00000 -0.00002 -0.00002 2.62890 R8 2.02337 0.00000 0.00000 0.00008 0.00008 2.02346 R9 2.02339 0.00001 0.00000 -0.00010 -0.00010 2.02329 R10 2.07427 0.00000 0.00000 0.00012 0.00012 2.07438 R11 2.07900 0.00000 0.00000 -0.00005 -0.00005 2.07895 R12 2.07482 0.00000 0.00000 -0.00002 -0.00002 2.07479 R13 2.07405 0.00000 0.00000 0.00022 0.00022 2.07427 R14 2.07912 0.00000 0.00000 -0.00010 -0.00010 2.07902 R15 2.07488 0.00000 0.00000 -0.00006 -0.00006 2.07482 A1 2.10480 0.00000 0.00000 -0.00038 -0.00038 2.10442 A2 2.12284 0.00000 0.00000 0.00040 0.00040 2.12324 A3 2.00386 -0.00001 0.00000 0.00020 0.00020 2.00405 A4 2.10490 -0.00001 0.00000 -0.00041 -0.00041 2.10449 A5 2.12317 0.00001 0.00000 0.00052 0.00052 2.12369 A6 2.00336 0.00001 0.00000 0.00020 0.00020 2.00356 A7 1.79797 0.00024 0.00000 0.00059 0.00059 1.79856 A8 2.21702 -0.00013 0.00000 -0.00035 -0.00035 2.21667 A9 2.25965 -0.00010 0.00000 -0.00008 -0.00008 2.25957 A10 1.79816 0.00020 0.00000 -0.00066 -0.00066 1.79751 A11 2.21696 -0.00011 0.00000 -0.00015 -0.00015 2.21681 A12 2.25951 -0.00009 0.00000 0.00080 0.00080 2.26032 A13 1.94798 0.00000 0.00000 -0.00060 -0.00060 1.94738 A14 1.93908 0.00000 0.00000 0.00033 0.00033 1.93941 A15 1.96155 0.00000 0.00000 0.00037 0.00037 1.96191 A16 1.87065 0.00000 0.00000 -0.00011 -0.00011 1.87054 A17 1.87173 0.00000 0.00000 -0.00025 -0.00025 1.87148 A18 1.86809 0.00000 0.00000 0.00026 0.00026 1.86835 A19 1.94919 0.00000 0.00000 -0.00125 -0.00125 1.94794 A20 1.93850 0.00000 0.00000 0.00068 0.00068 1.93917 A21 1.96082 0.00001 0.00000 0.00073 0.00073 1.96155 A22 1.87091 0.00000 0.00000 -0.00023 -0.00023 1.87067 A23 1.87196 0.00000 0.00000 -0.00033 -0.00033 1.87162 A24 1.86771 0.00000 0.00000 0.00041 0.00041 1.86811 D1 1.04992 -0.00002 0.00000 0.00177 0.00177 1.05169 D2 -2.22179 0.00000 0.00000 0.00183 0.00183 -2.21996 D3 -2.44917 -0.00002 0.00000 0.00253 0.00253 -2.44664 D4 0.56231 0.00000 0.00000 0.00259 0.00259 0.56489 D5 2.65037 0.00000 0.00000 -0.03348 -0.03348 2.61689 D6 -1.54526 -0.00001 0.00000 -0.03415 -0.03415 -1.57941 D7 0.54607 0.00000 0.00000 -0.03267 -0.03267 0.51340 D8 -0.82948 0.00000 0.00000 -0.03288 -0.03288 -0.86235 D9 1.25808 0.00000 0.00000 -0.03355 -0.03355 1.22452 D10 -2.93378 0.00000 0.00000 -0.03207 -0.03207 -2.96585 D11 1.04948 0.00000 0.00000 -0.00003 -0.00003 1.04945 D12 -2.22221 0.00000 0.00000 0.00116 0.00116 -2.22105 D13 -2.44991 0.00001 0.00000 0.00104 0.00104 -2.44886 D14 0.56159 0.00002 0.00000 0.00223 0.00223 0.56382 D15 2.61700 0.00000 0.00000 -0.01868 -0.01868 2.59832 D16 -1.57938 0.00000 0.00000 -0.01899 -0.01899 -1.59837 D17 0.51334 0.00000 0.00000 -0.01818 -0.01818 0.49516 D18 -0.86303 0.00001 0.00000 -0.01779 -0.01779 -0.88082 D19 1.22378 0.00001 0.00000 -0.01810 -0.01810 1.20567 D20 -2.96669 0.00001 0.00000 -0.01729 -0.01729 -2.98398 D21 0.38218 0.00001 0.00000 -0.00054 -0.00054 0.38164 D22 -2.62484 -0.00001 0.00000 -0.00049 -0.00049 -2.62533 D23 -2.62485 0.00000 0.00000 -0.00174 -0.00174 -2.62659 D24 0.65132 -0.00002 0.00000 -0.00170 -0.00170 0.64963 Item Value Threshold Converged? Maximum Force 0.000237 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.057695 0.001800 NO RMS Displacement 0.015735 0.001200 NO Predicted change in Energy=-3.183850D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.985812 -0.125623 -0.360891 2 6 0 -0.985335 -0.123274 0.359113 3 6 0 -0.692939 1.235019 0.059569 4 6 0 0.691653 1.235899 -0.075390 5 1 0 0.568977 -0.609817 -1.245371 6 1 0 -0.566414 -0.598372 1.247606 7 1 0 -1.396733 2.016796 -0.140541 8 1 0 1.394300 2.020431 0.117354 9 6 0 -2.174090 -0.813603 -0.217247 10 1 0 -1.987567 -1.885636 -0.361934 11 1 0 -3.046219 -0.722383 0.447105 12 1 0 -2.466787 -0.400096 -1.191308 13 6 0 2.174136 -0.808610 0.224933 14 1 0 1.995705 -1.882831 0.363009 15 1 0 3.052442 -0.706561 -0.429693 16 1 0 2.452909 -0.396671 1.203746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.098530 0.000000 3 C 2.201440 1.421331 0.000000 4 C 1.421894 2.201916 1.391154 0.000000 5 H 1.091101 2.286258 2.588188 2.188738 0.000000 6 H 2.284767 1.091162 2.188325 2.587973 2.739376 7 H 3.211702 2.235800 1.070768 2.230561 3.461756 8 H 2.236321 3.211943 2.230869 1.070679 3.075123 9 C 3.237117 1.490598 2.543086 3.526055 2.936492 10 H 3.455232 2.151813 3.404735 4.123628 2.990667 11 H 4.155267 2.148003 3.085374 4.252006 3.993342 12 H 3.561652 2.162207 2.717505 3.727935 3.043480 13 C 1.490562 3.235729 3.524753 2.543220 2.185829 14 H 2.152137 3.461597 4.128180 3.408698 2.498600 15 H 2.147832 4.155247 4.246998 3.077662 2.615777 16 H 2.161927 3.551009 3.723965 2.720937 3.097226 6 7 8 9 10 6 H 0.000000 7 H 3.074977 0.000000 8 H 3.461213 2.802925 0.000000 9 C 2.185576 2.936209 4.569148 0.000000 10 H 2.503467 3.953110 5.188844 1.097716 0.000000 11 H 2.608757 3.251035 5.229720 1.100133 1.768741 12 H 3.098231 2.844379 4.741260 1.097933 1.767582 13 C 2.932690 4.568106 2.936527 4.370653 4.338682 14 H 2.999467 5.193196 3.956954 4.343631 4.048704 15 H 3.990133 5.224504 3.238083 5.231943 5.176534 16 H 3.026370 4.738319 2.853644 4.858206 4.938238 11 12 13 14 15 11 H 0.000000 12 H 1.767486 0.000000 13 C 5.225791 4.869372 0.000000 14 H 5.174428 4.952599 1.097658 0.000000 15 H 6.161387 5.579953 1.100169 1.768808 0.000000 16 H 5.560485 5.471719 1.097945 1.767638 1.767370 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 0.969815 -0.133775 -0.401576 2 6 0 -0.969428 -0.133977 0.400398 3 6 0 -0.688430 1.225776 0.096604 4 6 0 0.689292 1.226323 -0.096251 5 1 0 0.515783 -0.612556 -1.270555 6 1 0 -0.514141 -0.614496 1.267837 7 1 0 -1.399178 2.009250 -0.069382 8 1 0 1.400212 2.009175 0.071343 9 6 0 -2.182006 -0.820041 -0.129561 10 1 0 -2.002823 -1.891376 -0.288040 11 1 0 -3.025437 -0.731934 0.571263 12 1 0 -2.514830 -0.400722 -1.088131 13 6 0 2.180931 -0.821059 0.130037 14 1 0 2.007326 -1.895910 0.269349 15 1 0 3.031143 -0.715960 -0.560229 16 1 0 2.500900 -0.414961 1.098638 --------------------------------------------------------------------- Rotational constants (GHZ): 6.2403105 2.4911708 1.9289977 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 140.9731939075 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000277 -0.000264 0.000093 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.832209537990E-01 A.U. after 13 cycles NFock= 12 Conv=0.49D-08 -V/T= 1.0040 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 -0.000153708 0.000253518 0.000140003 2 6 0.000130574 -0.000105005 -0.000068011 3 6 0.000190292 0.000192919 -0.000001959 4 6 -0.000152540 -0.000347230 -0.000041337 5 1 0.000014277 0.000003777 -0.000002039 6 1 -0.000044033 -0.000017410 0.000032972 7 1 0.000001445 -0.000001489 -0.000004935 8 1 -0.000018944 0.000002043 -0.000021439 9 6 0.000006662 0.000001010 0.000000132 10 1 -0.000001007 -0.000000215 0.000010187 11 1 0.000000494 0.000005161 -0.000005302 12 1 0.000003938 0.000002111 0.000000054 13 6 0.000018369 0.000004091 -0.000033210 14 1 0.000005238 -0.000003347 -0.000007370 15 1 -0.000001054 0.000003116 0.000003200 16 1 -0.000000002 0.000006949 -0.000000945 ------------------------------------------------------------------- Cartesian Forces: Max 0.000347230 RMS 0.000087253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000300908 RMS 0.000061809 Search for a saddle point. Step number 26 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 15 16 17 20 21 22 23 24 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.07176 0.00012 0.00039 0.01280 0.01859 Eigenvalues --- 0.02504 0.02992 0.04587 0.04598 0.04612 Eigenvalues --- 0.04626 0.06141 0.08787 0.08967 0.09236 Eigenvalues --- 0.10180 0.10816 0.10857 0.11405 0.11453 Eigenvalues --- 0.12118 0.12307 0.13137 0.13262 0.17452 Eigenvalues --- 0.17740 0.26016 0.26031 0.26147 0.26152 Eigenvalues --- 0.26424 0.27044 0.27118 0.28057 0.28126 Eigenvalues --- 0.28689 0.34416 0.42601 0.42831 0.52405 Eigenvalues --- 0.62865 1.19831 Eigenvectors required to have negative eigenvalues: D11 D1 D2 D12 D13 1 -0.43600 -0.38429 -0.35589 -0.35492 -0.20374 A7 R4 D21 D10 A10 1 0.17301 -0.17249 0.13902 0.13517 0.13476 RFO step: Lambda0=1.484899418D-07 Lambda=-1.77732886D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01443545 RMS(Int)= 0.00016702 Iteration 2 RMS(Cart)= 0.00017312 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68699 -0.00030 0.00000 -0.00083 -0.00083 2.68616 R2 2.06188 -0.00001 0.00000 0.00001 0.00001 2.06189 R3 2.81675 0.00000 0.00000 0.00003 0.00003 2.81678 R4 2.68593 0.00008 0.00000 0.00009 0.00009 2.68602 R5 2.06200 0.00002 0.00000 -0.00003 -0.00003 2.06196 R6 2.81682 -0.00001 0.00000 -0.00001 -0.00001 2.81682 R7 2.62890 -0.00029 0.00000 -0.00003 -0.00003 2.62887 R8 2.02346 0.00000 0.00000 -0.00005 -0.00005 2.02341 R9 2.02329 -0.00001 0.00000 0.00007 0.00007 2.02336 R10 2.07438 0.00000 0.00000 -0.00013 -0.00013 2.07425 R11 2.07895 0.00000 0.00000 0.00007 0.00007 2.07902 R12 2.07479 0.00000 0.00000 0.00003 0.00003 2.07482 R13 2.07427 0.00000 0.00000 -0.00017 -0.00017 2.07410 R14 2.07902 0.00000 0.00000 0.00008 0.00008 2.07910 R15 2.07482 0.00000 0.00000 0.00005 0.00005 2.07486 A1 2.10442 0.00001 0.00000 0.00027 0.00027 2.10469 A2 2.12324 -0.00001 0.00000 -0.00033 -0.00033 2.12291 A3 2.00405 -0.00001 0.00000 -0.00003 -0.00003 2.00402 A4 2.10449 0.00004 0.00000 0.00027 0.00027 2.10477 A5 2.12369 -0.00003 0.00000 -0.00045 -0.00045 2.12324 A6 2.00356 -0.00002 0.00000 0.00006 0.00006 2.00361 A7 1.79856 -0.00015 0.00000 -0.00030 -0.00030 1.79826 A8 2.21667 0.00007 0.00000 0.00014 0.00014 2.21681 A9 2.25957 0.00007 0.00000 0.00007 0.00007 2.25964 A10 1.79751 -0.00005 0.00000 0.00047 0.00047 1.79797 A11 2.21681 0.00003 0.00000 0.00004 0.00004 2.21685 A12 2.26032 0.00002 0.00000 -0.00049 -0.00049 2.25983 A13 1.94738 0.00000 0.00000 0.00074 0.00074 1.94812 A14 1.93941 0.00000 0.00000 -0.00037 -0.00038 1.93903 A15 1.96191 -0.00001 0.00000 -0.00044 -0.00044 1.96147 A16 1.87054 0.00000 0.00000 0.00014 0.00014 1.87068 A17 1.87148 0.00001 0.00000 0.00023 0.00023 1.87171 A18 1.86835 0.00000 0.00000 -0.00029 -0.00029 1.86807 A19 1.94794 0.00001 0.00000 0.00100 0.00100 1.94894 A20 1.93917 0.00000 0.00000 -0.00053 -0.00053 1.93865 A21 1.96155 -0.00001 0.00000 -0.00058 -0.00058 1.96097 A22 1.87067 0.00000 0.00000 0.00018 0.00018 1.87085 A23 1.87162 0.00001 0.00000 0.00026 0.00026 1.87188 A24 1.86811 0.00000 0.00000 -0.00033 -0.00033 1.86778 D1 1.05169 -0.00001 0.00000 -0.00130 -0.00130 1.05038 D2 -2.21996 0.00000 0.00000 -0.00119 -0.00119 -2.22115 D3 -2.44664 -0.00004 0.00000 -0.00160 -0.00160 -2.44825 D4 0.56489 -0.00003 0.00000 -0.00149 -0.00149 0.56340 D5 2.61689 0.00002 0.00000 0.02712 0.02712 2.64401 D6 -1.57941 0.00002 0.00000 0.02766 0.02766 -1.55175 D7 0.51340 0.00001 0.00000 0.02648 0.02648 0.53988 D8 -0.86235 -0.00001 0.00000 0.02690 0.02690 -0.83546 D9 1.22452 -0.00001 0.00000 0.02744 0.02744 1.25197 D10 -2.96585 -0.00002 0.00000 0.02626 0.02626 -2.93959 D11 1.04945 0.00007 0.00000 -0.00003 -0.00003 1.04942 D12 -2.22105 0.00001 0.00000 -0.00072 -0.00072 -2.22177 D13 -2.44886 0.00004 0.00000 -0.00043 -0.00043 -2.44929 D14 0.56382 -0.00001 0.00000 -0.00112 -0.00112 0.56271 D15 2.59832 0.00001 0.00000 0.02188 0.02188 2.62021 D16 -1.59837 0.00001 0.00000 0.02230 0.02230 -1.57607 D17 0.49516 0.00001 0.00000 0.02137 0.02137 0.51653 D18 -0.88082 0.00000 0.00000 0.02156 0.02156 -0.85926 D19 1.20567 0.00000 0.00000 0.02197 0.02197 1.22765 D20 -2.98398 0.00000 0.00000 0.02104 0.02104 -2.96294 D21 0.38164 -0.00004 0.00000 0.00028 0.00028 0.38192 D22 -2.62533 -0.00006 0.00000 0.00010 0.00010 -2.62523 D23 -2.62659 0.00001 0.00000 0.00099 0.00099 -2.62560 D24 0.64963 0.00000 0.00000 0.00081 0.00081 0.65044 Item Value Threshold Converged? Maximum Force 0.000301 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.049273 0.001800 NO RMS Displacement 0.014435 0.001200 NO Predicted change in Energy=-8.208709D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.985439 -0.126635 -0.361377 2 6 0 -0.985318 -0.123538 0.360249 3 6 0 -0.692804 1.234542 0.059631 4 6 0 0.691681 1.234593 -0.076247 5 1 0 0.567199 -0.611679 -1.244734 6 1 0 -0.565991 -0.598433 1.248638 7 1 0 -1.396410 2.016309 -0.141048 8 1 0 1.394518 2.019189 0.115744 9 6 0 -2.175119 -0.813222 -0.214716 10 1 0 -1.997947 -1.889324 -0.338966 11 1 0 -3.052256 -0.701720 0.439936 12 1 0 -2.455116 -0.413808 -1.198365 13 6 0 2.175279 -0.808570 0.222626 14 1 0 2.008529 -1.887357 0.336934 15 1 0 3.058922 -0.682455 -0.420601 16 1 0 2.439246 -0.413223 1.212354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.098723 0.000000 3 C 2.201488 1.421379 0.000000 4 C 1.421455 2.201676 1.391137 0.000000 5 H 1.091105 2.285730 2.587954 2.188510 0.000000 6 H 2.285099 1.091144 2.188520 2.587865 2.738832 7 H 3.211535 2.235898 1.070744 2.230562 3.461243 8 H 2.235968 3.211648 2.230635 1.070716 3.075195 9 C 3.237597 1.490595 2.542805 3.525799 2.936301 10 H 3.465280 2.152282 3.408932 4.130615 3.005456 11 H 4.156418 2.147761 3.075835 4.246507 3.993329 12 H 3.552525 2.161906 2.721278 3.725414 3.029140 13 C 1.490575 3.236910 3.525163 2.542617 2.185825 14 H 2.152787 3.474870 4.137674 3.413411 2.491277 15 H 2.147504 4.156681 4.240395 3.065531 2.625431 16 H 2.161555 3.540853 3.722048 2.725761 3.095355 6 7 8 9 10 6 H 0.000000 7 H 3.075337 0.000000 8 H 3.461068 2.802718 0.000000 9 C 2.185596 2.935653 4.568814 0.000000 10 H 2.497475 3.956638 5.195388 1.097645 0.000000 11 H 2.616521 3.235282 5.223241 1.100170 1.768802 12 H 3.096886 2.853812 4.739835 1.097950 1.767687 13 C 2.934522 4.568278 2.935512 4.372328 4.347324 14 H 3.020047 5.201988 3.960686 4.354422 4.063089 15 H 3.991668 5.216460 3.218196 5.239720 5.199530 16 H 3.011158 4.737782 2.865421 4.846534 4.926880 11 12 13 14 15 11 H 0.000000 12 H 1.767343 0.000000 13 C 5.233141 4.859589 0.000000 14 H 5.198836 4.944959 1.097566 0.000000 15 H 6.171499 5.575096 1.100214 1.768890 0.000000 16 H 5.553059 5.455854 1.097971 1.767752 1.767209 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 0.969873 -0.134213 -0.401084 2 6 0 -0.969751 -0.134244 0.400475 3 6 0 -0.688604 1.225436 0.096268 4 6 0 0.689174 1.225458 -0.096068 5 1 0 0.515475 -0.613694 -1.269492 6 1 0 -0.514882 -0.614716 1.268137 7 1 0 -1.399153 2.008822 -0.070822 8 1 0 1.399938 2.008460 0.071723 9 6 0 -2.182639 -0.819740 -0.129498 10 1 0 -2.011611 -1.895186 -0.267305 11 1 0 -3.032201 -0.711633 0.561104 12 1 0 -2.502251 -0.414262 -1.098482 13 6 0 2.181997 -0.820366 0.129730 14 1 0 2.019136 -1.899716 0.244315 15 1 0 3.038729 -0.690933 -0.548303 16 1 0 2.486520 -0.431124 1.110188 --------------------------------------------------------------------- Rotational constants (GHZ): 6.2461164 2.4896412 1.9285020 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 140.9714320988 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000061 0.000257 -0.000057 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.832201013186E-01 A.U. after 13 cycles NFock= 12 Conv=0.49D-08 -V/T= 1.0040 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 0.000007613 0.000031153 0.000033136 2 6 -0.000020684 0.000021241 -0.000021777 3 6 0.000054463 0.000010911 0.000021438 4 6 -0.000056854 -0.000048521 -0.000020083 5 1 0.000003739 -0.000002440 -0.000004839 6 1 -0.000012441 -0.000005725 0.000010835 7 1 -0.000002318 -0.000002739 0.000004781 8 1 -0.000001374 0.000001666 -0.000006287 9 6 -0.000001101 -0.000003705 -0.000009887 10 1 -0.000000990 -0.000000171 0.000003510 11 1 0.000000906 0.000002222 0.000000502 12 1 0.000000146 -0.000001543 -0.000000285 13 6 0.000024116 -0.000001661 -0.000007623 14 1 0.000000825 -0.000000703 -0.000000604 15 1 -0.000000332 -0.000002032 -0.000001453 16 1 0.000004284 0.000002047 -0.000001365 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056854 RMS 0.000017231 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000095286 RMS 0.000020582 Search for a saddle point. Step number 27 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 16 17 20 21 22 23 24 25 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.07186 -0.00004 0.00017 0.01291 0.01859 Eigenvalues --- 0.02508 0.02991 0.04587 0.04598 0.04612 Eigenvalues --- 0.04627 0.06110 0.08789 0.08968 0.09236 Eigenvalues --- 0.10178 0.10816 0.10857 0.11405 0.11453 Eigenvalues --- 0.12118 0.12307 0.13136 0.13266 0.17445 Eigenvalues --- 0.17780 0.26016 0.26031 0.26147 0.26152 Eigenvalues --- 0.26420 0.27044 0.27118 0.28057 0.28126 Eigenvalues --- 0.28692 0.34401 0.42603 0.42829 0.52418 Eigenvalues --- 0.62839 1.19785 Eigenvectors required to have negative eigenvalues: D11 D1 D2 D12 D13 1 0.43678 0.38429 0.35681 0.35359 0.20593 A7 R4 D21 A10 D10 1 -0.17292 0.17292 -0.14054 -0.13370 -0.13214 RFO step: Lambda0=9.832084404D-09 Lambda=-4.53703479D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.452 Iteration 1 RMS(Cart)= 0.11213430 RMS(Int)= 0.27855913 Iteration 2 RMS(Cart)= 0.11019300 RMS(Int)= 0.19293830 Iteration 3 RMS(Cart)= 0.11017143 RMS(Int)= 0.11004058 Iteration 4 RMS(Cart)= 0.09283093 RMS(Int)= 0.04129132 Iteration 5 RMS(Cart)= 0.05410358 RMS(Int)= 0.00301867 Iteration 6 RMS(Cart)= 0.00312727 RMS(Int)= 0.00012235 Iteration 7 RMS(Cart)= 0.00000790 RMS(Int)= 0.00012219 Iteration 8 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012219 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68616 -0.00002 0.00000 -0.03869 -0.03869 2.64747 R2 2.06189 0.00000 0.00000 0.00331 0.00331 2.06520 R3 2.81678 0.00002 0.00000 -0.00044 -0.00044 2.81634 R4 2.68602 -0.00001 0.00000 0.00032 0.00032 2.68633 R5 2.06196 0.00001 0.00000 -0.00199 -0.00199 2.05997 R6 2.81682 0.00000 0.00000 0.00041 0.00041 2.81723 R7 2.62887 -0.00002 0.00000 0.00239 0.00239 2.63126 R8 2.02341 0.00000 0.00000 -0.00271 -0.00271 2.02070 R9 2.02336 0.00000 0.00000 0.00201 0.00201 2.02537 R10 2.07425 0.00000 0.00000 -0.00486 -0.00486 2.06939 R11 2.07902 0.00000 0.00000 0.00239 0.00239 2.08141 R12 2.07482 0.00000 0.00000 0.00089 0.00089 2.07572 R13 2.07410 0.00000 0.00000 0.00535 0.00535 2.07945 R14 2.07910 0.00000 0.00000 -0.00314 -0.00314 2.07596 R15 2.07486 0.00000 0.00000 -0.00151 -0.00151 2.07336 A1 2.10469 0.00001 0.00000 0.00879 0.00879 2.11348 A2 2.12291 0.00000 0.00000 0.01444 0.01441 2.13732 A3 2.00402 -0.00001 0.00000 -0.01878 -0.01884 1.98518 A4 2.10477 0.00001 0.00000 0.00517 0.00505 2.10981 A5 2.12324 0.00000 0.00000 -0.01481 -0.01492 2.10833 A6 2.00361 -0.00001 0.00000 0.00184 0.00174 2.00535 A7 1.79826 0.00007 0.00000 -0.01784 -0.01792 1.78034 A8 2.21681 -0.00004 0.00000 0.00737 0.00730 2.22411 A9 2.25964 -0.00003 0.00000 0.00774 0.00767 2.26730 A10 1.79797 0.00010 0.00000 0.01481 0.01467 1.81264 A11 2.21685 -0.00005 0.00000 0.00582 0.00570 2.22255 A12 2.25983 -0.00004 0.00000 -0.01684 -0.01701 2.24282 A13 1.94812 0.00000 0.00000 0.02533 0.02535 1.97347 A14 1.93903 0.00000 0.00000 -0.01298 -0.01314 1.92589 A15 1.96147 0.00000 0.00000 -0.01467 -0.01483 1.94664 A16 1.87068 0.00000 0.00000 0.00467 0.00469 1.87536 A17 1.87171 0.00000 0.00000 0.00790 0.00792 1.87963 A18 1.86807 0.00000 0.00000 -0.01013 -0.01045 1.85761 A19 1.94894 0.00000 0.00000 -0.03152 -0.03148 1.91746 A20 1.93865 0.00000 0.00000 0.01461 0.01437 1.95302 A21 1.96097 0.00000 0.00000 0.01721 0.01701 1.97798 A22 1.87085 0.00000 0.00000 -0.00747 -0.00747 1.86338 A23 1.87188 0.00000 0.00000 -0.00382 -0.00376 1.86812 A24 1.86778 0.00000 0.00000 0.01102 0.01060 1.87838 D1 1.05038 -0.00001 0.00000 -0.04181 -0.04203 1.00835 D2 -2.22115 0.00000 0.00000 -0.01445 -0.01438 -2.23554 D3 -2.44825 -0.00003 0.00000 -0.03063 -0.03070 -2.47894 D4 0.56340 -0.00002 0.00000 -0.00327 -0.00305 0.56035 D5 2.64401 0.00001 0.00000 -0.93617 -0.93614 1.70787 D6 -1.55175 0.00000 0.00000 -0.95685 -0.95696 -2.50871 D7 0.53988 0.00000 0.00000 -0.92092 -0.92068 -0.38081 D8 -0.83546 -0.00001 0.00000 -0.92076 -0.92083 -1.75629 D9 1.25197 -0.00001 0.00000 -0.94144 -0.94165 0.31032 D10 -2.93959 -0.00001 0.00000 -0.90551 -0.90537 2.43822 D11 1.04942 0.00002 0.00000 -0.01283 -0.01283 1.03660 D12 -2.22177 0.00001 0.00000 -0.03329 -0.03327 -2.25503 D13 -2.44929 0.00001 0.00000 -0.03852 -0.03854 -2.48784 D14 0.56271 0.00000 0.00000 -0.05898 -0.05899 0.50372 D15 2.62021 0.00000 0.00000 0.73802 0.73800 -2.92498 D16 -1.57607 0.00000 0.00000 0.75211 0.75195 -0.82412 D17 0.51653 0.00000 0.00000 0.72011 0.72022 1.23675 D18 -0.85926 0.00000 0.00000 0.71461 0.71463 -0.14463 D19 1.22765 0.00000 0.00000 0.72869 0.72858 1.95623 D20 -2.96294 0.00000 0.00000 0.69669 0.69685 -2.26609 D21 0.38192 -0.00001 0.00000 0.03186 0.03172 0.41364 D22 -2.62523 -0.00002 0.00000 0.00107 0.00121 -2.62402 D23 -2.62560 0.00000 0.00000 0.05314 0.05301 -2.57259 D24 0.65044 -0.00001 0.00000 0.02235 0.02249 0.67293 Item Value Threshold Converged? Maximum Force 0.000095 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 1.222363 0.001800 NO RMS Displacement 0.446669 0.001200 NO Predicted change in Energy=-2.057883D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.996326 -0.025809 -0.333708 2 6 0 -0.980422 -0.221262 0.351339 3 6 0 -0.748629 1.177708 0.251608 4 6 0 0.639604 1.235534 0.160777 5 1 0 0.599072 -0.392725 -1.283393 6 1 0 -0.552207 -0.802554 1.168055 7 1 0 -1.477267 1.949706 0.123039 8 1 0 1.297831 2.015317 0.488484 9 6 0 -2.154579 -0.850097 -0.318325 10 1 0 -2.336311 -1.878617 0.010775 11 1 0 -3.068523 -0.270981 -0.112190 12 1 0 -2.035789 -0.864990 -1.410202 13 6 0 2.214239 -0.750538 0.127356 14 1 0 1.941960 -1.485679 0.899567 15 1 0 2.691529 -1.310160 -0.688631 16 1 0 2.973018 -0.090187 0.565508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.101196 0.000000 3 C 2.199072 1.421546 0.000000 4 C 1.400982 2.187020 1.392403 0.000000 5 H 1.092859 2.279594 2.576584 2.176809 0.000000 6 H 2.292723 1.090089 2.190866 2.566871 2.739160 7 H 3.198428 2.238767 1.069310 2.234415 3.431649 8 H 2.221059 3.195549 2.223892 1.071782 3.070257 9 C 3.256976 1.490814 2.532491 3.519497 2.953496 10 H 3.828582 2.168235 3.452515 4.310048 3.535424 11 H 4.078257 2.139508 2.759159 4.011771 3.851985 12 H 3.325175 2.152025 2.931042 3.746719 2.679852 13 C 1.490343 3.245945 3.537253 2.534773 2.174168 14 H 2.132231 3.231040 3.840931 3.105952 2.786254 15 H 2.156210 3.968685 4.348359 3.378232 2.360891 16 H 2.172566 3.961407 3.944205 2.714068 3.024167 6 7 8 9 10 6 H 0.000000 7 H 3.085892 0.000000 8 H 3.438728 2.799825 0.000000 9 C 2.186134 2.914181 4.558582 0.000000 10 H 2.383325 3.925127 5.347702 1.095074 0.000000 11 H 2.872881 2.742057 4.965180 1.101436 1.770805 12 H 2.975286 3.253504 4.797312 1.098421 1.771139 13 C 2.956177 4.573680 2.936013 4.392620 4.689740 14 H 2.599926 4.908765 3.583415 4.320747 4.387249 15 H 3.771839 5.353914 3.792993 4.881962 5.107983 16 H 3.646607 4.915484 2.691716 5.258410 5.629849 11 12 13 14 15 11 H 0.000000 12 H 1.761880 0.000000 13 C 5.309890 4.521053 0.000000 14 H 5.253959 4.641419 1.100399 0.000000 15 H 5.881359 4.802747 1.098552 1.764945 0.000000 16 H 6.082120 5.439844 1.097173 1.766940 1.772127 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 0.980513 -0.117898 -0.393698 2 6 0 -0.966143 -0.143466 0.396808 3 6 0 -0.700737 1.217243 0.082445 4 6 0 0.682689 1.213537 -0.075370 5 1 0 0.528637 -0.605459 -1.261126 6 1 0 -0.515891 -0.613865 1.271045 7 1 0 -1.413022 1.986805 -0.126954 8 1 0 1.377044 2.009702 0.105481 9 6 0 -2.187704 -0.822518 -0.122041 10 1 0 -2.381993 -1.785241 0.362319 11 1 0 -3.074466 -0.188522 0.035640 12 1 0 -2.121327 -1.000458 -1.203919 13 6 0 2.198423 -0.809055 0.116324 14 1 0 1.942870 -1.414016 0.999269 15 1 0 2.620785 -1.497676 -0.628141 16 1 0 2.995118 -0.118328 0.419575 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3403214 2.4731319 1.9233745 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 141.0717478987 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999356 0.035664 -0.000792 0.003755 Ang= 4.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.840734159031E-01 A.U. after 16 cycles NFock= 15 Conv=0.25D-08 -V/T= 1.0040 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 0.009432656 -0.009541822 -0.006693571 2 6 -0.008649554 0.003853379 0.002499019 3 6 -0.004055310 -0.007109415 0.000348062 4 6 0.002824355 0.014800629 0.002027431 5 1 -0.001644718 -0.000453654 0.000674057 6 1 0.001215895 -0.000170646 -0.000931346 7 1 0.000056782 0.000294434 0.000511858 8 1 0.000655145 -0.000112665 0.001245658 9 6 -0.001004850 0.001402978 0.000300583 10 1 0.000329211 -0.000379277 -0.000208245 11 1 -0.000679023 -0.000778723 -0.000465551 12 1 0.000323782 -0.000321738 -0.000077381 13 6 0.000072721 -0.002781148 -0.000466435 14 1 0.000921412 0.000107232 0.000671777 15 1 0.000867329 0.000417520 0.000557867 16 1 -0.000665831 0.000772917 0.000006218 ------------------------------------------------------------------- Cartesian Forces: Max 0.014800629 RMS 0.003661416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014475287 RMS 0.003718634 Search for a saddle point. Step number 28 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07193 0.00005 0.00017 0.01291 0.01857 Eigenvalues --- 0.02509 0.02990 0.04587 0.04598 0.04611 Eigenvalues --- 0.04627 0.06109 0.08769 0.08969 0.09246 Eigenvalues --- 0.10181 0.10811 0.10857 0.11402 0.11451 Eigenvalues --- 0.12116 0.12305 0.13133 0.13265 0.17443 Eigenvalues --- 0.17782 0.26016 0.26030 0.26147 0.26151 Eigenvalues --- 0.26420 0.27044 0.27118 0.28057 0.28126 Eigenvalues --- 0.28693 0.34401 0.42604 0.42828 0.52421 Eigenvalues --- 0.62836 1.19800 Eigenvectors required to have negative eigenvalues: D11 D1 D2 D12 D13 1 0.43649 0.38613 0.35736 0.35428 0.20574 A7 R4 D21 A10 D6 1 -0.17346 0.17291 -0.14077 -0.13343 0.12986 RFO step: Lambda0=7.255412333D-04 Lambda=-1.82361944D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03837928 RMS(Int)= 0.00075662 Iteration 2 RMS(Cart)= 0.00125328 RMS(Int)= 0.00010385 Iteration 3 RMS(Cart)= 0.00000075 RMS(Int)= 0.00010385 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64747 0.01448 0.00000 0.05385 0.05385 2.70132 R2 2.06520 0.00016 0.00000 -0.00570 -0.00570 2.05951 R3 2.81634 0.00194 0.00000 0.00025 0.00025 2.81659 R4 2.68633 -0.00209 0.00000 0.00287 0.00287 2.68921 R5 2.05997 -0.00013 0.00000 0.00002 0.00002 2.05999 R6 2.81723 0.00105 0.00000 -0.00019 -0.00019 2.81704 R7 2.63126 0.01269 0.00000 -0.00285 -0.00285 2.62841 R8 2.02070 0.00011 0.00000 0.00304 0.00304 2.02374 R9 2.02537 0.00070 0.00000 -0.00307 -0.00307 2.02230 R10 2.06939 0.00024 0.00000 0.00245 0.00245 2.07184 R11 2.08141 0.00007 0.00000 -0.00239 -0.00239 2.07902 R12 2.07572 0.00012 0.00000 0.00169 0.00169 2.07740 R13 2.07945 0.00017 0.00000 -0.00090 -0.00090 2.07856 R14 2.07596 -0.00025 0.00000 -0.00288 -0.00288 2.07308 R15 2.07336 0.00001 0.00000 0.00366 0.00366 2.07702 A1 2.11348 0.00044 0.00000 -0.01168 -0.01166 2.10182 A2 2.13732 -0.00195 0.00000 -0.01974 -0.01974 2.11758 A3 1.98518 0.00157 0.00000 0.02977 0.02975 2.01493 A4 2.10981 -0.00053 0.00000 -0.00770 -0.00784 2.10198 A5 2.10833 0.00091 0.00000 0.00900 0.00889 2.11722 A6 2.00535 -0.00003 0.00000 0.00712 0.00704 2.01239 A7 1.78034 0.01422 0.00000 0.02125 0.02111 1.80145 A8 2.22411 -0.00686 0.00000 -0.00692 -0.00705 2.21706 A9 2.26730 -0.00714 0.00000 -0.01002 -0.01017 2.25714 A10 1.81264 0.01020 0.00000 -0.01998 -0.02014 1.79250 A11 2.22255 -0.00540 0.00000 -0.00588 -0.00600 2.21655 A12 2.24282 -0.00478 0.00000 0.02269 0.02248 2.26530 A13 1.97347 -0.00055 0.00000 -0.00654 -0.00658 1.96689 A14 1.92589 0.00194 0.00000 0.01808 0.01807 1.94396 A15 1.94664 -0.00053 0.00000 -0.00494 -0.00499 1.94165 A16 1.87536 -0.00043 0.00000 -0.00104 -0.00103 1.87433 A17 1.87963 -0.00017 0.00000 -0.00734 -0.00742 1.87221 A18 1.85761 -0.00028 0.00000 0.00190 0.00188 1.85950 A19 1.91746 0.00153 0.00000 0.01333 0.01321 1.93067 A20 1.95302 0.00149 0.00000 0.01279 0.01268 1.96570 A21 1.97798 -0.00228 0.00000 -0.02035 -0.02032 1.95766 A22 1.86338 -0.00036 0.00000 0.00640 0.00616 1.86954 A23 1.86812 -0.00029 0.00000 -0.00796 -0.00793 1.86019 A24 1.87838 -0.00009 0.00000 -0.00385 -0.00382 1.87456 D1 1.00835 -0.00109 0.00000 0.05538 0.05512 1.06347 D2 -2.23554 -0.00102 0.00000 0.02546 0.02559 -2.20994 D3 -2.47894 -0.00056 0.00000 0.05522 0.05509 -2.42386 D4 0.56035 -0.00050 0.00000 0.02529 0.02556 0.58591 D5 1.70787 -0.00087 0.00000 0.01454 0.01449 1.72235 D6 -2.50871 0.00061 0.00000 0.03925 0.03941 -2.46930 D7 -0.38081 -0.00007 0.00000 0.02878 0.02883 -0.35198 D8 -1.75629 -0.00053 0.00000 0.00766 0.00751 -1.74879 D9 0.31032 0.00096 0.00000 0.03237 0.03243 0.34274 D10 2.43822 0.00027 0.00000 0.02190 0.02185 2.46006 D11 1.03660 -0.00146 0.00000 0.02403 0.02406 1.06066 D12 -2.25503 -0.00028 0.00000 0.05163 0.05172 -2.20331 D13 -2.48784 -0.00040 0.00000 0.05148 0.05139 -2.43645 D14 0.50372 0.00078 0.00000 0.07908 0.07905 0.58277 D15 -2.92498 -0.00099 0.00000 -0.03762 -0.03764 -2.96262 D16 -0.82412 -0.00055 0.00000 -0.03054 -0.03060 -0.85472 D17 1.23675 0.00002 0.00000 -0.01962 -0.01970 1.21706 D18 -0.14463 -0.00012 0.00000 -0.01486 -0.01477 -0.15940 D19 1.95623 0.00033 0.00000 -0.00778 -0.00773 1.94849 D20 -2.26609 0.00090 0.00000 0.00314 0.00317 -2.26291 D21 0.41364 0.00065 0.00000 -0.03455 -0.03475 0.37889 D22 -2.62402 0.00062 0.00000 -0.00179 -0.00163 -2.62565 D23 -2.57259 -0.00069 0.00000 -0.06363 -0.06379 -2.63638 D24 0.67293 -0.00072 0.00000 -0.03087 -0.03067 0.64226 Item Value Threshold Converged? Maximum Force 0.014475 0.000450 NO RMS Force 0.003719 0.000300 NO Maximum Displacement 0.143612 0.001800 NO RMS Displacement 0.038571 0.001200 NO Predicted change in Energy=-5.730786D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.982627 -0.039799 -0.361862 2 6 0 -0.977343 -0.215959 0.362553 3 6 0 -0.737185 1.183574 0.269004 4 6 0 0.644268 1.260326 0.126598 5 1 0 0.578492 -0.395846 -1.309313 6 1 0 -0.538705 -0.798543 1.172803 7 1 0 -1.470856 1.960552 0.199036 8 1 0 1.322138 2.031405 0.428529 9 6 0 -2.141470 -0.849465 -0.319877 10 1 0 -2.296434 -1.890564 -0.013073 11 1 0 -3.073763 -0.303334 -0.112639 12 1 0 -2.013161 -0.846625 -1.411673 13 6 0 2.187467 -0.764266 0.133134 14 1 0 1.909449 -1.494780 0.907013 15 1 0 2.703963 -1.316603 -0.661616 16 1 0 2.920366 -0.085404 0.591444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.096972 0.000000 3 C 2.202814 1.423067 0.000000 4 C 1.429477 2.205609 1.390893 0.000000 5 H 1.089843 2.290877 2.591651 2.192959 0.000000 6 H 2.290271 1.090097 2.187473 2.594785 2.751580 7 H 3.214901 2.237743 1.070917 2.229195 3.468076 8 H 2.242737 3.215993 2.232729 1.070156 3.076467 9 C 3.227585 1.490716 2.540088 3.522910 2.929667 10 H 3.781432 2.164578 3.458489 4.312231 3.489931 11 H 4.072575 2.151376 2.795736 4.040547 3.844418 12 H 3.275335 2.149078 2.928224 3.723902 2.632555 13 C 1.490473 3.220139 3.516551 2.545678 2.192073 14 H 2.141498 3.203965 3.819072 3.130550 2.809129 15 H 2.164042 3.976475 4.354129 3.391782 2.405189 16 H 2.160023 3.906606 3.884836 2.684715 3.032099 6 7 8 9 10 6 H 0.000000 7 H 3.070787 0.000000 8 H 3.467750 2.803302 0.000000 9 C 2.190786 2.935165 4.566849 0.000000 10 H 2.385041 3.944321 5.354523 1.096371 0.000000 11 H 2.885153 2.791350 5.006777 1.100171 1.770156 12 H 2.975878 3.281573 4.774267 1.099314 1.768088 13 C 2.917893 4.562050 2.941399 4.353409 4.625504 14 H 2.559072 4.885388 3.606641 4.281547 4.323501 15 H 3.761433 5.376763 3.782461 4.879880 5.074841 16 H 3.579346 4.860324 2.657396 5.199661 5.553291 11 12 13 14 15 11 H 0.000000 12 H 1.762819 0.000000 13 C 5.287097 4.476437 0.000000 14 H 5.224140 4.602531 1.099924 0.000000 15 H 5.891537 4.799451 1.097028 1.767370 0.000000 16 H 6.039272 5.378812 1.099110 1.762917 1.769982 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 0.967094 -0.134835 -0.413684 2 6 0 -0.962483 -0.138237 0.407301 3 6 0 -0.686889 1.224657 0.104499 4 6 0 0.688375 1.232415 -0.103284 5 1 0 0.510674 -0.607520 -1.283171 6 1 0 -0.504614 -0.614780 1.274235 7 1 0 -1.400463 2.008831 -0.046315 8 1 0 1.400917 2.014544 0.057315 9 6 0 -2.173800 -0.821400 -0.129569 10 1 0 -2.344472 -1.802394 0.329291 11 1 0 -3.079822 -0.219352 0.034862 12 1 0 -2.094781 -0.978023 -1.214795 13 6 0 2.171815 -0.823086 0.130804 14 1 0 1.908184 -1.426256 1.012007 15 1 0 2.635988 -1.500236 -0.596852 16 1 0 2.943718 -0.111897 0.457024 --------------------------------------------------------------------- Rotational constants (GHZ): 6.2022669 2.5067618 1.9383873 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 141.0319804440 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000109 0.000255 0.001422 Ang= -0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.836758005827E-01 A.U. after 14 cycles NFock= 13 Conv=0.72D-08 -V/T= 1.0040 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 -0.002326639 0.003666659 0.002708825 2 6 0.001910769 -0.000474856 -0.001199731 3 6 0.001882246 0.001501526 0.000311903 4 6 -0.001237331 -0.005157590 -0.001341433 5 1 0.000350001 0.000078510 0.000048230 6 1 -0.000266191 0.000120180 0.000114914 7 1 -0.000019313 -0.000089271 0.000008973 8 1 -0.000249852 0.000114787 -0.000441598 9 6 0.000069942 0.000010348 0.000049763 10 1 0.000039753 0.000016193 -0.000041466 11 1 0.000072806 0.000033083 0.000072897 12 1 -0.000031871 0.000100746 0.000017423 13 6 -0.000304544 0.000035288 -0.000120705 14 1 0.000147598 -0.000032854 -0.000045033 15 1 -0.000004956 0.000039748 -0.000107515 16 1 -0.000032418 0.000037505 -0.000035447 ------------------------------------------------------------------- Cartesian Forces: Max 0.005157590 RMS 0.001190502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.004829232 RMS 0.000980374 Search for a saddle point. Step number 29 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08117 -0.00105 0.00018 0.01268 0.01885 Eigenvalues --- 0.02515 0.03095 0.04579 0.04592 0.04611 Eigenvalues --- 0.04636 0.06256 0.08842 0.09041 0.09254 Eigenvalues --- 0.10178 0.10813 0.10859 0.11399 0.11473 Eigenvalues --- 0.12125 0.12305 0.13157 0.13353 0.17394 Eigenvalues --- 0.18204 0.26016 0.26030 0.26147 0.26151 Eigenvalues --- 0.26421 0.27044 0.27127 0.28059 0.28126 Eigenvalues --- 0.28740 0.34474 0.42628 0.42849 0.52635 Eigenvalues --- 0.62841 1.21060 Eigenvectors required to have negative eigenvalues: D11 D1 D12 D2 D13 1 -0.42845 -0.38470 -0.35837 -0.35105 -0.22309 A7 R4 D14 D21 D6 1 0.17526 -0.17127 -0.15300 0.15214 -0.14779 RFO step: Lambda0=2.758506984D-05 Lambda=-1.11527781D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10991986 RMS(Int)= 0.01145144 Iteration 2 RMS(Cart)= 0.01353614 RMS(Int)= 0.00014296 Iteration 3 RMS(Cart)= 0.00015596 RMS(Int)= 0.00003816 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003816 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70132 -0.00483 0.00000 -0.03916 -0.03916 2.66216 R2 2.05951 -0.00020 0.00000 0.00188 0.00188 2.06138 R3 2.81659 -0.00030 0.00000 -0.00094 -0.00094 2.81564 R4 2.68921 -0.00018 0.00000 -0.00832 -0.00832 2.68089 R5 2.05999 -0.00009 0.00000 -0.00078 -0.00078 2.05921 R6 2.81704 -0.00023 0.00000 -0.00194 -0.00194 2.81510 R7 2.62841 -0.00377 0.00000 -0.00118 -0.00118 2.62723 R8 2.02374 -0.00005 0.00000 -0.00058 -0.00058 2.02316 R9 2.02230 -0.00020 0.00000 0.00335 0.00335 2.02565 R10 2.07184 -0.00003 0.00000 0.00069 0.00069 2.07253 R11 2.07902 -0.00003 0.00000 -0.00010 -0.00010 2.07892 R12 2.07740 -0.00002 0.00000 -0.00060 -0.00060 2.07680 R13 2.07856 -0.00005 0.00000 -0.00238 -0.00238 2.07617 R14 2.07308 0.00006 0.00000 0.00222 0.00222 2.07530 R15 2.07702 -0.00001 0.00000 0.00027 0.00027 2.07728 A1 2.10182 0.00003 0.00000 0.00846 0.00846 2.11028 A2 2.11758 0.00021 0.00000 0.00813 0.00811 2.12568 A3 2.01493 -0.00031 0.00000 -0.01293 -0.01297 2.00196 A4 2.10198 0.00014 0.00000 0.00655 0.00649 2.10846 A5 2.11722 -0.00025 0.00000 0.00118 0.00111 2.11833 A6 2.01239 0.00007 0.00000 -0.00101 -0.00109 2.01129 A7 1.80145 -0.00319 0.00000 -0.00419 -0.00420 1.79725 A8 2.21706 0.00143 0.00000 0.00054 0.00053 2.21759 A9 2.25714 0.00167 0.00000 0.00460 0.00459 2.26173 A10 1.79250 -0.00178 0.00000 0.02004 0.01998 1.81248 A11 2.21655 0.00094 0.00000 -0.00127 -0.00132 2.21523 A12 2.26530 0.00081 0.00000 -0.01625 -0.01632 2.24898 A13 1.96689 0.00004 0.00000 -0.00577 -0.00577 1.96112 A14 1.94396 -0.00015 0.00000 -0.00143 -0.00144 1.94252 A15 1.94165 -0.00001 0.00000 0.00557 0.00557 1.94722 A16 1.87433 0.00006 0.00000 -0.00019 -0.00020 1.87413 A17 1.87221 0.00003 0.00000 -0.00053 -0.00052 1.87169 A18 1.85950 0.00003 0.00000 0.00264 0.00264 1.86213 A19 1.93067 0.00027 0.00000 0.00993 0.00994 1.94061 A20 1.96570 -0.00017 0.00000 -0.00892 -0.00893 1.95677 A21 1.95766 -0.00010 0.00000 -0.00151 -0.00154 1.95612 A22 1.86954 -0.00003 0.00000 0.00225 0.00227 1.87182 A23 1.86019 -0.00003 0.00000 0.00156 0.00154 1.86174 A24 1.87456 0.00005 0.00000 -0.00293 -0.00297 1.87159 D1 1.06347 0.00019 0.00000 -0.03637 -0.03648 1.02699 D2 -2.20994 -0.00002 0.00000 -0.01876 -0.01873 -2.22868 D3 -2.42386 -0.00010 0.00000 -0.02630 -0.02632 -2.45017 D4 0.58591 -0.00030 0.00000 -0.00869 -0.00857 0.57734 D5 1.72235 0.00014 0.00000 0.20619 0.20624 1.92859 D6 -2.46930 0.00019 0.00000 0.20998 0.20999 -2.25931 D7 -0.35198 0.00006 0.00000 0.19853 0.19857 -0.15341 D8 -1.74879 -0.00008 0.00000 0.21956 0.21954 -1.52925 D9 0.34274 -0.00003 0.00000 0.22335 0.22329 0.56603 D10 2.46006 -0.00016 0.00000 0.21190 0.21187 2.67194 D11 1.06066 0.00046 0.00000 -0.02891 -0.02893 1.03173 D12 -2.20331 -0.00022 0.00000 -0.02099 -0.02102 -2.22433 D13 -2.43645 0.00032 0.00000 -0.00671 -0.00668 -2.44313 D14 0.58277 -0.00036 0.00000 0.00120 0.00123 0.58400 D15 -2.96262 0.00002 0.00000 -0.22856 -0.22856 3.09201 D16 -0.85472 0.00002 0.00000 -0.23390 -0.23388 -1.08860 D17 1.21706 -0.00004 0.00000 -0.22784 -0.22782 0.98924 D18 -0.15940 -0.00009 0.00000 -0.20601 -0.20603 -0.36543 D19 1.94849 -0.00010 0.00000 -0.21134 -0.21135 1.73714 D20 -2.26291 -0.00016 0.00000 -0.20528 -0.20529 -2.46820 D21 0.37889 -0.00104 0.00000 0.00487 0.00481 0.38371 D22 -2.62565 -0.00083 0.00000 -0.01518 -0.01511 -2.64076 D23 -2.63638 -0.00030 0.00000 -0.00288 -0.00295 -2.63933 D24 0.64226 -0.00008 0.00000 -0.02293 -0.02287 0.61938 Item Value Threshold Converged? Maximum Force 0.004829 0.000450 NO RMS Force 0.000980 0.000300 NO Maximum Displacement 0.341066 0.001800 NO RMS Displacement 0.117609 0.001200 NO Predicted change in Energy=-5.254966D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.992388 -0.064935 -0.348617 2 6 0 -0.993273 -0.191425 0.360100 3 6 0 -0.727931 1.193959 0.208720 4 6 0 0.655683 1.234426 0.079034 5 1 0 0.580244 -0.475573 -1.271351 6 1 0 -0.555154 -0.756995 1.182045 7 1 0 -1.446341 1.980736 0.103478 8 1 0 1.333805 2.019354 0.349348 9 6 0 -2.165001 -0.833156 -0.298997 10 1 0 -2.201179 -1.915274 -0.124236 11 1 0 -3.111555 -0.409220 0.067846 12 1 0 -2.150872 -0.679235 -1.387070 13 6 0 2.201403 -0.770636 0.161572 14 1 0 1.925223 -1.613161 0.810370 15 1 0 2.818332 -1.174846 -0.652102 16 1 0 2.844080 -0.109352 0.759921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.112138 0.000000 3 C 2.203392 1.418665 0.000000 4 C 1.408757 2.197977 1.390268 0.000000 5 H 1.090837 2.284366 2.586362 2.180213 0.000000 6 H 2.284022 1.089685 2.187107 2.578472 2.717991 7 H 3.215052 2.233698 1.070610 2.230713 3.468523 8 H 2.224406 3.209820 2.225266 1.071928 3.069069 9 C 3.249881 1.489689 2.536167 3.517678 2.934230 10 H 3.697698 2.159925 3.456682 4.257181 3.335404 11 H 4.139362 2.149410 2.876054 4.110204 3.927751 12 H 3.366873 2.151882 2.842562 3.699771 2.741142 13 C 1.489975 3.252823 3.527444 2.533050 2.183687 14 H 2.147192 3.277452 3.909109 3.202395 2.727020 15 H 2.158258 4.064481 4.350659 3.319067 2.425178 16 H 2.158609 3.858999 3.842097 2.656771 3.063517 6 7 8 9 10 6 H 0.000000 7 H 3.074523 0.000000 8 H 3.459720 2.791264 0.000000 9 C 2.188811 2.931970 4.560571 0.000000 10 H 2.399454 3.974988 5.310526 1.096736 0.000000 11 H 2.810262 2.913090 5.073306 1.100119 1.770277 12 H 3.025346 3.129463 4.737140 1.098997 1.767788 13 C 2.939415 4.569405 2.927803 4.391072 4.557917 14 H 2.650175 4.978276 3.709107 4.309179 4.241692 15 H 3.862525 5.358734 3.661917 5.007498 5.101212 16 H 3.486032 4.817375 2.642138 5.170695 5.431181 11 12 13 14 15 11 H 0.000000 12 H 1.764256 0.000000 13 C 5.326061 4.620492 0.000000 14 H 5.231629 4.723929 1.098664 0.000000 15 H 6.022297 5.047652 1.098204 1.768782 0.000000 16 H 6.003205 5.466615 1.099250 1.763033 1.769110 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 0.976657 -0.132270 -0.400704 2 6 0 -0.975658 -0.137180 0.405253 3 6 0 -0.691983 1.218087 0.096399 4 6 0 0.684556 1.212308 -0.098408 5 1 0 0.514207 -0.627660 -1.255487 6 1 0 -0.510133 -0.623525 1.262089 7 1 0 -1.399780 2.006096 -0.059393 8 1 0 1.389064 2.005158 0.056793 9 6 0 -2.188683 -0.816880 -0.129305 10 1 0 -2.236753 -1.873552 0.160457 11 1 0 -3.108981 -0.334749 0.232444 12 1 0 -2.222646 -0.778306 -1.227099 13 6 0 2.194901 -0.808691 0.126896 14 1 0 1.933778 -1.571816 0.872898 15 1 0 2.765441 -1.310355 -0.666116 16 1 0 2.877066 -0.103532 0.622629 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3254494 2.4714547 1.9246265 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 141.0232087244 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999950 -0.009661 -0.000365 -0.002574 Ang= -1.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.835094087033E-01 A.U. after 15 cycles NFock= 14 Conv=0.31D-08 -V/T= 1.0040 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 0.005417116 -0.006060907 -0.003680577 2 6 -0.004455853 0.001011858 0.000846751 3 6 -0.004476840 -0.001649669 0.000976501 4 6 0.003014985 0.008051886 0.001619210 5 1 -0.000930492 -0.000892793 0.000315782 6 1 0.000360377 -0.000320246 -0.000121170 7 1 0.000024538 -0.000030954 -0.001024642 8 1 0.000226368 -0.000003883 0.000997697 9 6 -0.000619702 -0.000571009 0.000241127 10 1 -0.000178523 0.000015349 -0.000054040 11 1 -0.000004737 0.000098080 0.000092223 12 1 -0.000087612 0.000172641 0.000042239 13 6 0.001989114 0.000846770 -0.000368105 14 1 -0.000523150 -0.000079473 -0.000242385 15 1 0.000023237 -0.000269465 0.000165384 16 1 0.000221174 -0.000318185 0.000194007 ------------------------------------------------------------------- Cartesian Forces: Max 0.008051886 RMS 0.002101033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.009533542 RMS 0.002545772 Search for a saddle point. Step number 30 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08215 -0.00005 0.00020 0.01268 0.01883 Eigenvalues --- 0.02515 0.03095 0.04581 0.04593 0.04612 Eigenvalues --- 0.04637 0.06261 0.08854 0.09028 0.09268 Eigenvalues --- 0.10169 0.10814 0.10857 0.11401 0.11473 Eigenvalues --- 0.12126 0.12307 0.13158 0.13355 0.17393 Eigenvalues --- 0.18226 0.26016 0.26030 0.26147 0.26152 Eigenvalues --- 0.26421 0.27044 0.27128 0.28059 0.28126 Eigenvalues --- 0.28743 0.34477 0.42628 0.42850 0.52649 Eigenvalues --- 0.62840 1.21253 Eigenvectors required to have negative eigenvalues: D11 D1 D12 D2 D13 1 0.42951 0.38771 0.35853 0.35133 0.22281 A7 R4 D14 D21 D3 1 -0.17540 0.17143 0.15183 -0.15168 0.13728 RFO step: Lambda0=4.056470552D-04 Lambda=-5.11451814D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06197012 RMS(Int)= 0.00291377 Iteration 2 RMS(Cart)= 0.00305451 RMS(Int)= 0.00005551 Iteration 3 RMS(Cart)= 0.00000751 RMS(Int)= 0.00005520 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005520 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66216 0.00883 0.00000 0.02792 0.02792 2.69009 R2 2.06138 0.00042 0.00000 -0.00054 -0.00054 2.06084 R3 2.81564 0.00122 0.00000 0.00183 0.00183 2.81748 R4 2.68089 0.00065 0.00000 0.01182 0.01182 2.69271 R5 2.05921 0.00022 0.00000 0.00012 0.00012 2.05933 R6 2.81510 0.00068 0.00000 0.00213 0.00213 2.81723 R7 2.62723 0.00952 0.00000 0.00060 0.00060 2.62782 R8 2.02316 0.00006 0.00000 -0.00020 -0.00020 2.02296 R9 2.02565 0.00039 0.00000 -0.00216 -0.00216 2.02349 R10 2.07253 -0.00002 0.00000 -0.00088 -0.00088 2.07165 R11 2.07892 0.00007 0.00000 0.00075 0.00075 2.07967 R12 2.07680 -0.00002 0.00000 -0.00064 -0.00064 2.07617 R13 2.07617 0.00005 0.00000 0.00113 0.00113 2.07730 R14 2.07530 -0.00001 0.00000 0.00023 0.00023 2.07554 R15 2.07728 0.00004 0.00000 -0.00163 -0.00163 2.07565 A1 2.11028 0.00035 0.00000 -0.00504 -0.00515 2.10513 A2 2.12568 -0.00010 0.00000 -0.00356 -0.00368 2.12200 A3 2.00196 -0.00021 0.00000 0.00065 0.00052 2.00248 A4 2.10846 0.00031 0.00000 -0.00358 -0.00379 2.10468 A5 2.11833 -0.00027 0.00000 -0.00692 -0.00713 2.11119 A6 2.01129 -0.00012 0.00000 0.00003 -0.00019 2.01110 A7 1.79725 0.00953 0.00000 0.00022 0.00021 1.79745 A8 2.21759 -0.00458 0.00000 -0.00204 -0.00205 2.21553 A9 2.26173 -0.00484 0.00000 0.00075 0.00074 2.26247 A10 1.81248 0.00772 0.00000 -0.01069 -0.01069 1.80178 A11 2.21523 -0.00374 0.00000 0.00197 0.00197 2.21720 A12 2.24898 -0.00386 0.00000 0.00893 0.00893 2.25792 A13 1.96112 0.00034 0.00000 0.00276 0.00276 1.96388 A14 1.94252 -0.00026 0.00000 -0.00672 -0.00672 1.93580 A15 1.94722 -0.00004 0.00000 0.00168 0.00168 1.94889 A16 1.87413 -0.00005 0.00000 0.00030 0.00030 1.87443 A17 1.87169 0.00000 0.00000 0.00179 0.00179 1.87348 A18 1.86213 0.00000 0.00000 0.00030 0.00029 1.86243 A19 1.94061 -0.00104 0.00000 -0.00797 -0.00798 1.93263 A20 1.95677 0.00034 0.00000 -0.00165 -0.00167 1.95510 A21 1.95612 0.00079 0.00000 0.00832 0.00832 1.96445 A22 1.87182 -0.00001 0.00000 -0.00246 -0.00250 1.86932 A23 1.86174 0.00010 0.00000 0.00254 0.00256 1.86429 A24 1.87159 -0.00021 0.00000 0.00128 0.00127 1.87286 D1 1.02699 -0.00138 0.00000 0.02943 0.02940 1.05639 D2 -2.22868 -0.00043 0.00000 0.03176 0.03172 -2.19695 D3 -2.45017 -0.00128 0.00000 0.00096 0.00099 -2.44918 D4 0.57734 -0.00033 0.00000 0.00328 0.00331 0.58066 D5 1.92859 0.00010 0.00000 0.14905 0.14904 2.07763 D6 -2.25931 -0.00039 0.00000 0.13925 0.13927 -2.12005 D7 -0.15341 0.00015 0.00000 0.14566 0.14568 -0.00773 D8 -1.52925 0.00030 0.00000 0.12125 0.12122 -1.40803 D9 0.56603 -0.00020 0.00000 0.11145 0.11145 0.67748 D10 2.67194 0.00034 0.00000 0.11786 0.11786 2.78980 D11 1.03173 -0.00097 0.00000 0.03916 0.03912 1.07085 D12 -2.22433 -0.00018 0.00000 0.03009 0.03006 -2.19427 D13 -2.44313 -0.00125 0.00000 0.00163 0.00166 -2.44147 D14 0.58400 -0.00045 0.00000 -0.00745 -0.00741 0.57659 D15 3.09201 0.00012 0.00000 -0.07216 -0.07216 3.01985 D16 -1.08860 0.00011 0.00000 -0.07460 -0.07460 -1.16320 D17 0.98924 -0.00010 0.00000 -0.07760 -0.07760 0.91163 D18 -0.36543 -0.00006 0.00000 -0.10829 -0.10829 -0.47372 D19 1.73714 -0.00007 0.00000 -0.11074 -0.11074 1.62640 D20 -2.46820 -0.00028 0.00000 -0.11374 -0.11374 -2.58194 D21 0.38371 0.00162 0.00000 -0.01325 -0.01325 0.37046 D22 -2.64076 0.00061 0.00000 -0.01496 -0.01497 -2.65573 D23 -2.63933 0.00073 0.00000 -0.00359 -0.00358 -2.64292 D24 0.61938 -0.00028 0.00000 -0.00530 -0.00530 0.61408 Item Value Threshold Converged? Maximum Force 0.009534 0.000450 NO RMS Force 0.002546 0.000300 NO Maximum Displacement 0.201828 0.001800 NO RMS Displacement 0.061945 0.001200 NO Predicted change in Energy=-9.261084D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.987914 -0.082247 -0.349470 2 6 0 -0.984991 -0.187001 0.361763 3 6 0 -0.722535 1.202799 0.188657 4 6 0 0.660364 1.244612 0.048776 5 1 0 0.583181 -0.501309 -1.271359 6 1 0 -0.567470 -0.728739 1.210142 7 1 0 -1.444746 1.984024 0.070019 8 1 0 1.343783 2.033235 0.288767 9 6 0 -2.162357 -0.831810 -0.286747 10 1 0 -2.165231 -1.921148 -0.163711 11 1 0 -3.102960 -0.450172 0.138398 12 1 0 -2.195812 -0.623937 -1.365043 13 6 0 2.198533 -0.778005 0.173254 14 1 0 1.917636 -1.687245 0.723487 15 1 0 2.877350 -1.085449 -0.633597 16 1 0 2.777191 -0.152940 0.866723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.099805 0.000000 3 C 2.206028 1.424919 0.000000 4 C 1.423532 2.203331 1.390584 0.000000 5 H 1.090551 2.285834 2.596252 2.190195 0.000000 6 H 2.295553 1.089748 2.190506 2.598165 2.744735 7 H 3.219205 2.238267 1.070503 2.231293 3.476876 8 H 2.238136 3.218379 2.229196 1.070787 3.071876 9 C 3.238825 1.490816 2.537465 3.520207 2.935416 10 H 3.654913 2.162488 3.458985 4.248667 3.285817 11 H 4.136259 2.145914 2.898493 4.128309 3.946855 12 H 3.385399 2.153801 2.814514 3.694333 2.783274 13 C 1.490945 3.243400 3.529370 2.544099 2.184681 14 H 2.142810 3.287373 3.950809 3.260637 2.677055 15 H 2.158034 4.088475 4.344117 3.287833 2.451770 16 H 2.164633 3.796072 3.813906 2.665173 3.083252 6 7 8 9 10 6 H 0.000000 7 H 3.070599 0.000000 8 H 3.482862 2.797528 0.000000 9 C 2.189741 2.927656 4.564287 0.000000 10 H 2.421188 3.977952 5.306134 1.096268 0.000000 11 H 2.766757 2.946127 5.095434 1.100514 1.770417 12 H 3.048616 3.070011 4.724868 1.098660 1.768302 13 C 2.954376 4.573067 2.940581 4.385414 4.523578 14 H 2.707641 5.021040 3.789493 4.289369 4.184691 15 H 3.923443 5.347640 3.595661 5.057993 5.132915 16 H 3.411194 4.798552 2.677322 5.117665 5.349383 11 12 13 14 15 11 H 0.000000 12 H 1.764496 0.000000 13 C 5.311734 4.658364 0.000000 14 H 5.203755 4.734241 1.099261 0.000000 15 H 6.063305 5.146356 1.098328 1.767735 0.000000 16 H 5.932536 5.471141 1.098387 1.764495 1.769341 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 0.971340 -0.137802 -0.398672 2 6 0 -0.968444 -0.144016 0.405305 3 6 0 -0.693182 1.220703 0.101717 4 6 0 0.682375 1.224185 -0.102132 5 1 0 0.518710 -0.626283 -1.262277 6 1 0 -0.520912 -0.619172 1.277941 7 1 0 -1.408163 2.002506 -0.051785 8 1 0 1.387864 2.017312 0.038645 9 6 0 -2.183762 -0.819386 -0.132665 10 1 0 -2.197484 -1.893993 0.083752 11 1 0 -3.098129 -0.385075 0.299118 12 1 0 -2.263199 -0.703729 -1.222328 13 6 0 2.193880 -0.809232 0.128106 14 1 0 1.924655 -1.662686 0.766470 15 1 0 2.830482 -1.197254 -0.678430 16 1 0 2.812933 -0.138335 0.738944 --------------------------------------------------------------------- Rotational constants (GHZ): 6.2741691 2.4787648 1.9254171 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 140.9300290470 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.005478 0.000238 -0.001040 Ang= -0.64 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.834545296395E-01 A.U. after 15 cycles NFock= 14 Conv=0.27D-08 -V/T= 1.0040 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 -0.000434532 0.001269709 0.000013316 2 6 0.000679474 0.001586281 -0.000012398 3 6 0.001545569 -0.001702390 0.000301691 4 6 -0.001629524 -0.000536213 -0.000652705 5 1 -0.000349290 -0.000078291 0.000057968 6 1 0.000259081 0.000083295 -0.000064530 7 1 0.000109173 -0.000022872 -0.000248815 8 1 0.000130398 -0.000235911 0.000424524 9 6 0.000331774 0.000083105 -0.000188570 10 1 0.000114245 -0.000028791 0.000045236 11 1 -0.000026664 -0.000114932 0.000056486 12 1 -0.000109313 -0.000063595 -0.000060194 13 6 -0.000594442 -0.000218158 0.000468747 14 1 0.000091342 -0.000114482 -0.000065353 15 1 -0.000018794 0.000065222 -0.000052718 16 1 -0.000098499 0.000028023 -0.000022685 ------------------------------------------------------------------- Cartesian Forces: Max 0.001702390 RMS 0.000557768 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002899095 RMS 0.000769562 Search for a saddle point. Step number 31 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08297 -0.00041 0.00020 0.01265 0.01886 Eigenvalues --- 0.02519 0.03114 0.04582 0.04593 0.04612 Eigenvalues --- 0.04637 0.06259 0.08845 0.09056 0.09268 Eigenvalues --- 0.10184 0.10815 0.10863 0.11401 0.11478 Eigenvalues --- 0.12125 0.12310 0.13165 0.13355 0.17405 Eigenvalues --- 0.18221 0.26016 0.26030 0.26147 0.26152 Eigenvalues --- 0.26421 0.27044 0.27130 0.28059 0.28126 Eigenvalues --- 0.28742 0.34480 0.42629 0.42853 0.52646 Eigenvalues --- 0.62839 1.21411 Eigenvectors required to have negative eigenvalues: D11 D1 D12 D2 D13 1 0.42965 0.38801 0.35850 0.35074 0.22279 A7 R4 D21 D14 D3 1 -0.17609 0.17014 -0.15180 0.15165 0.13875 RFO step: Lambda0=8.943981023D-06 Lambda=-5.47478531D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10568266 RMS(Int)= 0.01655654 Iteration 2 RMS(Cart)= 0.02062268 RMS(Int)= 0.00042460 Iteration 3 RMS(Cart)= 0.00044747 RMS(Int)= 0.00005127 Iteration 4 RMS(Cart)= 0.00000020 RMS(Int)= 0.00005127 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69009 -0.00132 0.00000 -0.00136 -0.00136 2.68873 R2 2.06084 0.00011 0.00000 0.00317 0.00317 2.06401 R3 2.81748 -0.00028 0.00000 0.00044 0.00044 2.81792 R4 2.69271 -0.00176 0.00000 -0.01243 -0.01243 2.68027 R5 2.05933 0.00001 0.00000 0.00416 0.00416 2.06349 R6 2.81723 -0.00013 0.00000 0.00061 0.00061 2.81785 R7 2.62782 -0.00290 0.00000 -0.00431 -0.00431 2.62351 R8 2.02296 -0.00006 0.00000 0.00130 0.00130 2.02426 R9 2.02349 0.00000 0.00000 0.00084 0.00084 2.02433 R10 2.07165 0.00003 0.00000 0.00123 0.00123 2.07287 R11 2.07967 0.00000 0.00000 0.00019 0.00019 2.07986 R12 2.07617 0.00005 0.00000 -0.00098 -0.00098 2.07519 R13 2.07730 0.00004 0.00000 -0.00071 -0.00071 2.07659 R14 2.07554 0.00001 0.00000 0.00222 0.00222 2.07776 R15 2.07565 -0.00005 0.00000 -0.00148 -0.00148 2.07417 A1 2.10513 -0.00031 0.00000 -0.00457 -0.00457 2.10055 A2 2.12200 0.00031 0.00000 0.00813 0.00812 2.13012 A3 2.00248 0.00013 0.00000 -0.00174 -0.00174 2.00074 A4 2.10468 -0.00052 0.00000 -0.00572 -0.00573 2.09895 A5 2.11119 0.00076 0.00000 0.01511 0.01511 2.12630 A6 2.01110 -0.00012 0.00000 -0.00771 -0.00771 2.00339 A7 1.79745 -0.00259 0.00000 0.00368 0.00365 1.80110 A8 2.21553 0.00141 0.00000 0.00236 0.00232 2.21786 A9 2.26247 0.00116 0.00000 -0.00784 -0.00787 2.25460 A10 1.80178 -0.00274 0.00000 -0.00310 -0.00331 1.79848 A11 2.21720 0.00125 0.00000 -0.00423 -0.00443 2.21277 A12 2.25792 0.00144 0.00000 0.00342 0.00320 2.26112 A13 1.96388 -0.00026 0.00000 -0.00867 -0.00868 1.95520 A14 1.93580 0.00008 0.00000 -0.00166 -0.00169 1.93411 A15 1.94889 0.00024 0.00000 0.00972 0.00972 1.95862 A16 1.87443 0.00000 0.00000 -0.00208 -0.00211 1.87232 A17 1.87348 -0.00002 0.00000 0.00025 0.00027 1.87374 A18 1.86243 -0.00004 0.00000 0.00265 0.00263 1.86506 A19 1.93263 0.00020 0.00000 0.00383 0.00382 1.93645 A20 1.95510 -0.00013 0.00000 -0.00768 -0.00768 1.94742 A21 1.96445 -0.00013 0.00000 0.00234 0.00233 1.96677 A22 1.86932 -0.00004 0.00000 -0.00310 -0.00310 1.86622 A23 1.86429 0.00003 0.00000 0.00579 0.00577 1.87006 A24 1.87286 0.00008 0.00000 -0.00098 -0.00099 1.87188 D1 1.05639 0.00024 0.00000 0.01181 0.01176 1.06815 D2 -2.19695 -0.00021 0.00000 -0.02258 -0.02251 -2.21946 D3 -2.44918 0.00067 0.00000 0.01741 0.01734 -2.43184 D4 0.58066 0.00021 0.00000 -0.01698 -0.01692 0.56373 D5 2.07763 -0.00007 0.00000 0.24920 0.24920 2.32683 D6 -2.12005 -0.00007 0.00000 0.24278 0.24277 -1.87727 D7 -0.00773 -0.00015 0.00000 0.23760 0.23759 0.22986 D8 -1.40803 0.00025 0.00000 0.25377 0.25379 -1.15424 D9 0.67748 0.00025 0.00000 0.24736 0.24736 0.92484 D10 2.78980 0.00016 0.00000 0.24218 0.24218 3.03197 D11 1.07085 -0.00008 0.00000 0.00870 0.00873 1.07958 D12 -2.19427 -0.00018 0.00000 -0.00617 -0.00620 -2.20047 D13 -2.44147 0.00025 0.00000 0.01244 0.01247 -2.42901 D14 0.57659 0.00015 0.00000 -0.00244 -0.00246 0.57413 D15 3.01985 -0.00013 0.00000 -0.17939 -0.17941 2.84044 D16 -1.16320 -0.00025 0.00000 -0.18917 -0.18916 -1.35236 D17 0.91163 -0.00010 0.00000 -0.18055 -0.18054 0.73110 D18 -0.47372 0.00009 0.00000 -0.17577 -0.17579 -0.64952 D19 1.62640 -0.00003 0.00000 -0.18555 -0.18554 1.44086 D20 -2.58194 0.00012 0.00000 -0.17693 -0.17692 -2.75886 D21 0.37046 -0.00009 0.00000 -0.01006 -0.01007 0.36038 D22 -2.65573 0.00041 0.00000 0.02616 0.02624 -2.62949 D23 -2.64292 0.00000 0.00000 0.00432 0.00425 -2.63867 D24 0.61408 0.00050 0.00000 0.04054 0.04056 0.65464 Item Value Threshold Converged? Maximum Force 0.002899 0.000450 NO RMS Force 0.000770 0.000300 NO Maximum Displacement 0.330212 0.001800 NO RMS Displacement 0.119078 0.001200 NO Predicted change in Energy=-3.383104D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.983816 -0.094767 -0.355597 2 6 0 -0.981967 -0.150801 0.360281 3 6 0 -0.707812 1.223144 0.139378 4 6 0 0.671823 1.250494 -0.013059 5 1 0 0.572698 -0.542842 -1.262884 6 1 0 -0.566158 -0.661818 1.231096 7 1 0 -1.421153 2.007638 -0.012816 8 1 0 1.367836 2.032508 0.213992 9 6 0 -2.156902 -0.827865 -0.259888 10 1 0 -2.058866 -1.920248 -0.242071 11 1 0 -3.083241 -0.574023 0.277527 12 1 0 -2.303732 -0.529136 -1.306368 13 6 0 2.178376 -0.795381 0.197373 14 1 0 1.913715 -1.799774 0.556118 15 1 0 2.960735 -0.923423 -0.564485 16 1 0 2.630684 -0.259040 1.041464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.092827 0.000000 3 C 2.200795 1.418339 0.000000 4 C 1.422814 2.199553 1.388300 0.000000 5 H 1.092227 2.281522 2.593213 2.188137 0.000000 6 H 2.289446 1.091950 2.182888 2.595661 2.744283 7 H 3.212706 2.234042 1.071190 2.225716 3.470312 8 H 2.235442 3.210890 2.229115 1.071229 3.073408 9 C 3.226562 1.491140 2.542816 3.518833 2.921978 10 H 3.550097 2.157193 3.442640 4.190790 3.140771 11 H 4.143849 2.145069 2.981872 4.184950 3.967333 12 H 3.449727 2.160537 2.776261 3.700494 2.876792 13 C 1.491178 3.229519 3.522484 2.549430 2.185024 14 H 2.145457 3.338029 4.022948 3.342214 2.585918 15 H 2.153721 4.122746 4.308296 3.204544 2.517006 16 H 2.165857 3.677903 3.762471 2.688466 3.102558 6 7 8 9 10 6 H 0.000000 7 H 3.066648 0.000000 8 H 3.469038 2.798307 0.000000 9 C 2.186567 2.939804 4.563998 0.000000 10 H 2.445822 3.985916 5.251149 1.096918 0.000000 11 H 2.693086 3.084122 5.158501 1.100616 1.769646 12 H 3.078229 2.981182 4.727994 1.098143 1.768582 13 C 2.935795 4.567024 2.941803 4.359447 4.405980 14 H 2.810749 5.093272 3.886055 4.263848 4.053766 15 H 3.966298 5.300603 3.446865 5.127584 5.127768 16 H 3.227691 4.760957 2.744209 4.993802 5.137991 11 12 13 14 15 11 H 0.000000 12 H 1.765891 0.000000 13 C 5.266882 4.735126 0.000000 14 H 5.152635 4.782284 1.098886 0.000000 15 H 6.112341 5.331085 1.099503 1.766350 0.000000 16 H 5.773366 5.471172 1.097604 1.767333 1.769014 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 0.967246 -0.132157 -0.400440 2 6 0 -0.965420 -0.133581 0.402507 3 6 0 -0.689251 1.225566 0.105629 4 6 0 0.682493 1.230868 -0.108073 5 1 0 0.512548 -0.617439 -1.266875 6 1 0 -0.516057 -0.608044 1.277328 7 1 0 -1.401710 2.009813 -0.051873 8 1 0 1.394685 2.015011 0.051411 9 6 0 -2.172489 -0.825980 -0.133278 10 1 0 -2.083346 -1.917352 -0.068541 11 1 0 -3.071930 -0.537425 0.431610 12 1 0 -2.362766 -0.574638 -1.185200 13 6 0 2.178871 -0.819201 0.132048 14 1 0 1.921513 -1.802913 0.548735 15 1 0 2.925668 -0.990973 -0.656429 16 1 0 2.672700 -0.249136 0.929477 --------------------------------------------------------------------- Rotational constants (GHZ): 6.2130249 2.5032611 1.9349850 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 141.0314952442 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999949 -0.010012 0.000314 -0.001006 Ang= -1.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.833287584724E-01 A.U. after 15 cycles NFock= 14 Conv=0.19D-08 -V/T= 1.0040 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 -0.001751224 -0.001399894 -0.000825851 2 6 0.001373375 -0.005403499 0.001208266 3 6 -0.000609766 0.005374385 -0.002369161 4 6 0.001780039 0.000153076 0.002287125 5 1 0.000418529 0.000158405 0.000038821 6 1 -0.000133952 0.000014874 -0.000088236 7 1 -0.000277882 0.000024890 0.000132118 8 1 -0.000183853 0.000233539 -0.000563219 9 6 -0.000049125 0.000450324 0.000307679 10 1 0.000043055 0.000018066 -0.000093962 11 1 -0.000059633 -0.000086592 -0.000081198 12 1 0.000153662 0.000082984 0.000072874 13 6 -0.000618227 -0.000056920 -0.000194828 14 1 0.000069369 0.000078795 0.000104052 15 1 -0.000046185 0.000268371 0.000021702 16 1 -0.000108183 0.000089196 0.000043817 ------------------------------------------------------------------- Cartesian Forces: Max 0.005403499 RMS 0.001316390 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.004719588 RMS 0.000972217 Search for a saddle point. Step number 32 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 19 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08921 -0.00015 0.00014 0.01153 0.01933 Eigenvalues --- 0.02526 0.03200 0.04583 0.04593 0.04612 Eigenvalues --- 0.04637 0.06238 0.08844 0.09049 0.09238 Eigenvalues --- 0.10186 0.10815 0.10863 0.11402 0.11481 Eigenvalues --- 0.12133 0.12309 0.13176 0.13370 0.17383 Eigenvalues --- 0.18257 0.26016 0.26031 0.26147 0.26152 Eigenvalues --- 0.26455 0.27044 0.27131 0.28059 0.28127 Eigenvalues --- 0.28749 0.34743 0.42630 0.42879 0.52756 Eigenvalues --- 0.62797 1.21542 Eigenvectors required to have negative eigenvalues: D11 D1 D12 D2 D13 1 0.43389 0.40177 0.35285 0.32876 0.22577 A7 R4 D21 D3 D14 1 -0.18011 0.17528 -0.15841 0.14666 0.14473 RFO step: Lambda0=8.291378477D-05 Lambda=-3.15188834D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08984822 RMS(Int)= 0.03397513 Iteration 2 RMS(Cart)= 0.04390960 RMS(Int)= 0.00199560 Iteration 3 RMS(Cart)= 0.00207236 RMS(Int)= 0.00001445 Iteration 4 RMS(Cart)= 0.00000350 RMS(Int)= 0.00001417 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001417 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68873 0.00056 0.00000 0.00571 0.00571 2.69443 R2 2.06401 -0.00025 0.00000 -0.00061 -0.00061 2.06340 R3 2.81792 -0.00075 0.00000 -0.00020 -0.00020 2.81772 R4 2.68027 0.00472 0.00000 0.01641 0.01641 2.69668 R5 2.06349 -0.00013 0.00000 -0.00134 -0.00134 2.06215 R6 2.81785 -0.00037 0.00000 -0.00096 -0.00096 2.81689 R7 2.62351 -0.00055 0.00000 0.00491 0.00491 2.62842 R8 2.02426 0.00018 0.00000 -0.00167 -0.00167 2.02259 R9 2.02433 -0.00007 0.00000 -0.00103 -0.00103 2.02330 R10 2.07287 -0.00002 0.00000 0.00133 0.00133 2.07420 R11 2.07986 -0.00001 0.00000 -0.00039 -0.00039 2.07947 R12 2.07519 -0.00007 0.00000 -0.00100 -0.00100 2.07419 R13 2.07659 -0.00005 0.00000 -0.00080 -0.00080 2.07580 R14 2.07776 -0.00008 0.00000 0.00051 0.00051 2.07827 R15 2.07417 0.00003 0.00000 -0.00008 -0.00008 2.07409 A1 2.10055 0.00037 0.00000 0.00974 0.00972 2.11028 A2 2.13012 -0.00066 0.00000 -0.00852 -0.00852 2.12160 A3 2.00074 0.00023 0.00000 -0.00295 -0.00295 1.99779 A4 2.09895 0.00045 0.00000 0.00567 0.00566 2.10461 A5 2.12630 -0.00076 0.00000 -0.00689 -0.00690 2.11941 A6 2.00339 0.00027 0.00000 -0.00115 -0.00115 2.00224 A7 1.80110 -0.00356 0.00000 -0.00672 -0.00673 1.79437 A8 2.21786 0.00160 0.00000 -0.00100 -0.00101 2.21685 A9 2.25460 0.00198 0.00000 0.00672 0.00671 2.26131 A10 1.79848 -0.00301 0.00000 -0.00045 -0.00047 1.79801 A11 2.21277 0.00174 0.00000 0.00603 0.00601 2.21879 A12 2.26112 0.00131 0.00000 -0.00394 -0.00397 2.25715 A13 1.95520 0.00002 0.00000 -0.00852 -0.00852 1.94668 A14 1.93411 0.00027 0.00000 0.00187 0.00185 1.93596 A15 1.95862 -0.00032 0.00000 0.00632 0.00631 1.96493 A16 1.87232 -0.00004 0.00000 -0.00236 -0.00237 1.86995 A17 1.87374 0.00005 0.00000 -0.00097 -0.00096 1.87278 A18 1.86506 0.00003 0.00000 0.00376 0.00373 1.86880 A19 1.93645 0.00023 0.00000 0.00273 0.00273 1.93918 A20 1.94742 -0.00016 0.00000 -0.00525 -0.00525 1.94217 A21 1.96677 -0.00025 0.00000 0.00070 0.00069 1.96746 A22 1.86622 0.00014 0.00000 0.00157 0.00157 1.86779 A23 1.87006 -0.00003 0.00000 0.00145 0.00144 1.87150 A24 1.87188 0.00008 0.00000 -0.00101 -0.00101 1.87086 D1 1.06815 0.00020 0.00000 -0.02564 -0.02565 1.04250 D2 -2.21946 0.00052 0.00000 -0.01515 -0.01511 -2.23457 D3 -2.43184 0.00005 0.00000 -0.03197 -0.03201 -2.46385 D4 0.56373 0.00038 0.00000 -0.02147 -0.02147 0.54227 D5 2.32683 0.00001 0.00000 0.10386 0.10385 2.43069 D6 -1.87727 0.00024 0.00000 0.10420 0.10419 -1.77308 D7 0.22986 0.00005 0.00000 0.09961 0.09959 0.32946 D8 -1.15424 -0.00009 0.00000 0.10039 0.10041 -1.05383 D9 0.92484 0.00014 0.00000 0.10073 0.10074 1.02558 D10 3.03197 -0.00005 0.00000 0.09614 0.09615 3.12812 D11 1.07958 -0.00009 0.00000 -0.02473 -0.02474 1.05484 D12 -2.20047 0.00016 0.00000 -0.03138 -0.03135 -2.23183 D13 -2.42901 -0.00018 0.00000 -0.03260 -0.03262 -2.46163 D14 0.57413 0.00008 0.00000 -0.03924 -0.03924 0.53489 D15 2.84044 -0.00012 0.00000 -0.30136 -0.30138 2.53906 D16 -1.35236 0.00003 0.00000 -0.30878 -0.30879 -1.66116 D17 0.73110 0.00003 0.00000 -0.29851 -0.29851 0.43259 D18 -0.64952 -0.00015 0.00000 -0.30739 -0.30740 -0.95691 D19 1.44086 0.00000 0.00000 -0.31481 -0.31481 1.12605 D20 -2.75886 0.00000 0.00000 -0.30455 -0.30452 -3.06339 D21 0.36038 0.00053 0.00000 0.01836 0.01833 0.37871 D22 -2.62949 0.00016 0.00000 0.00626 0.00627 -2.62322 D23 -2.63867 0.00032 0.00000 0.02609 0.02609 -2.61258 D24 0.65464 -0.00004 0.00000 0.01400 0.01403 0.66867 Item Value Threshold Converged? Maximum Force 0.004720 0.000450 NO RMS Force 0.000972 0.000300 NO Maximum Displacement 0.425318 0.001800 NO RMS Displacement 0.127942 0.001200 NO Predicted change in Energy=-2.153754D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.989195 -0.122488 -0.345373 2 6 0 -0.987893 -0.134825 0.347186 3 6 0 -0.697277 1.234939 0.072096 4 6 0 0.688663 1.238607 -0.045205 5 1 0 0.580166 -0.603983 -1.235942 6 1 0 -0.581408 -0.621121 1.235495 7 1 0 -1.401202 2.013564 -0.137166 8 1 0 1.385872 2.021765 0.171427 9 6 0 -2.177018 -0.811273 -0.244751 10 1 0 -1.971271 -1.866254 -0.467139 11 1 0 -3.029658 -0.786696 0.450447 12 1 0 -2.508900 -0.339502 -1.178583 13 6 0 2.183965 -0.803314 0.231086 14 1 0 1.945784 -1.832415 0.532492 15 1 0 3.001405 -0.863720 -0.502158 16 1 0 2.579428 -0.288619 1.116149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.094915 0.000000 3 C 2.204785 1.427020 0.000000 4 C 1.425833 2.202528 1.390900 0.000000 5 H 1.091905 2.277106 2.593156 2.196534 0.000000 6 H 2.283544 1.091241 2.193600 2.590727 2.730851 7 H 3.212486 2.240758 1.070307 2.230818 3.461889 8 H 2.241039 3.211937 2.229007 1.070685 3.086163 9 C 3.241829 1.490633 2.544997 3.529016 2.937259 10 H 3.438009 2.151279 3.395767 4.110163 2.948595 11 H 4.150383 2.145786 3.109688 4.263031 3.988498 12 H 3.602500 2.164098 2.706481 3.741575 3.100898 13 C 1.491074 3.243615 3.532889 2.545919 2.182676 14 H 2.146988 3.394497 4.075095 3.368273 2.549768 15 H 2.150115 4.143329 4.291199 3.158696 2.543286 16 H 2.166214 3.652498 3.761392 2.693725 3.103036 6 7 8 9 10 6 H 0.000000 7 H 3.081854 0.000000 8 H 3.462265 2.804118 0.000000 9 C 2.184778 2.931410 4.570940 0.000000 10 H 2.526072 3.935333 5.176376 1.097622 0.000000 11 H 2.576362 3.292205 5.240440 1.100408 1.768500 12 H 3.101984 2.801511 4.750511 1.097613 1.768097 13 C 2.947765 4.574257 2.936253 4.386873 4.345497 14 H 2.889316 5.142209 3.911339 4.317909 4.042738 15 H 3.989341 5.272089 3.374861 5.185082 5.072850 16 H 3.180517 4.766158 2.766758 4.974836 5.069970 11 12 13 14 15 11 H 0.000000 12 H 1.767741 0.000000 13 C 5.218261 4.921917 0.000000 14 H 5.084809 5.000078 1.098464 0.000000 15 H 6.106317 5.576362 1.099775 1.767259 0.000000 16 H 5.670369 5.582066 1.097560 1.767898 1.768537 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 0.970188 -0.137508 -0.395333 2 6 0 -0.969302 -0.139065 0.396529 3 6 0 -0.690885 1.227356 0.093604 4 6 0 0.687339 1.227060 -0.093750 5 1 0 0.515837 -0.626835 -1.259266 6 1 0 -0.519094 -0.617498 1.267863 7 1 0 -1.403307 2.005333 -0.087405 8 1 0 1.395829 2.010873 0.079581 9 6 0 -2.187920 -0.818834 -0.127751 10 1 0 -1.995324 -1.876351 -0.349874 11 1 0 -3.004215 -0.785742 0.609450 12 1 0 -2.565948 -0.355522 -1.048181 13 6 0 2.191573 -0.815107 0.126568 14 1 0 1.967382 -1.840732 0.449765 15 1 0 2.970732 -0.884327 -0.646494 16 1 0 2.632148 -0.292608 0.985362 --------------------------------------------------------------------- Rotational constants (GHZ): 6.2570362 2.4790717 1.9210885 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 140.8869775285 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999950 -0.009794 -0.001528 -0.001210 Ang= -1.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.833429389838E-01 A.U. after 15 cycles NFock= 14 Conv=0.24D-08 -V/T= 1.0040 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 -0.000090900 0.003990306 0.000257075 2 6 0.000208712 0.004908772 0.000127600 3 6 0.000011712 -0.005309852 0.000043967 4 6 -0.000036400 -0.003891917 -0.000717725 5 1 0.000121922 0.000857485 0.000089405 6 1 -0.000034939 0.000309073 -0.000109051 7 1 -0.000017779 0.000044553 0.000681971 8 1 0.000185501 -0.000239883 -0.000477509 9 6 0.000295672 -0.000162024 0.000206487 10 1 0.000030227 -0.000060512 -0.000113551 11 1 -0.000092106 -0.000083491 -0.000178620 12 1 0.000128292 -0.000032398 -0.000117113 13 6 -0.000758748 -0.000566637 0.000042701 14 1 0.000167431 0.000007247 0.000192643 15 1 0.000039824 0.000163797 0.000049573 16 1 -0.000158422 0.000065482 0.000022146 ------------------------------------------------------------------- Cartesian Forces: Max 0.005309852 RMS 0.001345857 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.004828292 RMS 0.000903915 Search for a saddle point. Step number 33 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 20 21 25 26 27 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08700 -0.00013 0.00019 0.01187 0.01909 Eigenvalues --- 0.02522 0.03218 0.04581 0.04593 0.04612 Eigenvalues --- 0.04636 0.06209 0.08835 0.09055 0.09241 Eigenvalues --- 0.10189 0.10815 0.10864 0.11404 0.11479 Eigenvalues --- 0.12132 0.12310 0.13203 0.13367 0.17373 Eigenvalues --- 0.18257 0.26016 0.26031 0.26147 0.26152 Eigenvalues --- 0.26452 0.27044 0.27131 0.28058 0.28127 Eigenvalues --- 0.28750 0.34776 0.42626 0.42875 0.52756 Eigenvalues --- 0.62784 1.21501 Eigenvectors required to have negative eigenvalues: D11 D1 D12 D2 D13 1 -0.43680 -0.41072 -0.33991 -0.33006 -0.21615 A7 R4 D21 D3 A10 1 0.17924 -0.17536 0.15758 -0.14717 0.14481 RFO step: Lambda0=6.183734232D-06 Lambda=-2.36733490D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08611718 RMS(Int)= 0.03472045 Iteration 2 RMS(Cart)= 0.04662529 RMS(Int)= 0.00224123 Iteration 3 RMS(Cart)= 0.00232528 RMS(Int)= 0.00004623 Iteration 4 RMS(Cart)= 0.00000438 RMS(Int)= 0.00004610 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004610 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69443 -0.00459 0.00000 -0.02161 -0.02161 2.67283 R2 2.06340 -0.00050 0.00000 0.00002 0.00002 2.06342 R3 2.81772 -0.00030 0.00000 -0.00143 -0.00143 2.81629 R4 2.69668 -0.00483 0.00000 -0.01723 -0.01723 2.67944 R5 2.06215 -0.00024 0.00000 0.00102 0.00102 2.06317 R6 2.81689 -0.00005 0.00000 -0.00095 -0.00095 2.81594 R7 2.62842 -0.00048 0.00000 -0.00340 -0.00340 2.62502 R8 2.02259 -0.00009 0.00000 0.00148 0.00148 2.02407 R9 2.02330 -0.00015 0.00000 0.00184 0.00184 2.02514 R10 2.07420 0.00009 0.00000 0.00244 0.00244 2.07664 R11 2.07947 -0.00004 0.00000 -0.00168 -0.00168 2.07779 R12 2.07419 0.00005 0.00000 0.00020 0.00020 2.07439 R13 2.07580 0.00001 0.00000 -0.00045 -0.00045 2.07535 R14 2.07827 -0.00001 0.00000 0.00009 0.00009 2.07837 R15 2.07409 -0.00001 0.00000 0.00086 0.00086 2.07495 A1 2.11028 -0.00092 0.00000 -0.00741 -0.00749 2.10279 A2 2.12160 0.00049 0.00000 0.01149 0.01144 2.13304 A3 1.99779 0.00050 0.00000 0.00174 0.00169 1.99948 A4 2.10461 -0.00055 0.00000 -0.00257 -0.00273 2.10188 A5 2.11941 0.00059 0.00000 0.01452 0.01437 2.13378 A6 2.00224 0.00007 0.00000 -0.00220 -0.00235 1.99989 A7 1.79437 0.00006 0.00000 0.00454 0.00445 1.79882 A8 2.21685 -0.00002 0.00000 0.00045 0.00036 2.21721 A9 2.26131 0.00002 0.00000 -0.00160 -0.00170 2.25961 A10 1.79801 -0.00032 0.00000 0.00744 0.00741 1.80541 A11 2.21879 -0.00012 0.00000 -0.00475 -0.00479 2.21399 A12 2.25715 0.00045 0.00000 -0.00068 -0.00071 2.25644 A13 1.94668 -0.00004 0.00000 -0.01138 -0.01137 1.93531 A14 1.93596 0.00038 0.00000 0.00942 0.00939 1.94535 A15 1.96493 -0.00019 0.00000 0.00419 0.00414 1.96907 A16 1.86995 -0.00007 0.00000 -0.00191 -0.00188 1.86806 A17 1.87278 -0.00006 0.00000 -0.00426 -0.00427 1.86852 A18 1.86880 -0.00003 0.00000 0.00383 0.00376 1.87256 A19 1.93918 0.00040 0.00000 0.00290 0.00290 1.94208 A20 1.94217 -0.00001 0.00000 0.00116 0.00116 1.94333 A21 1.96746 -0.00035 0.00000 -0.00286 -0.00286 1.96460 A22 1.86779 0.00001 0.00000 0.00217 0.00216 1.86995 A23 1.87150 -0.00010 0.00000 -0.00234 -0.00234 1.86916 A24 1.87086 0.00006 0.00000 -0.00102 -0.00102 1.86984 D1 1.04250 0.00034 0.00000 -0.00103 -0.00099 1.04150 D2 -2.23457 0.00047 0.00000 0.01378 0.01380 -2.22077 D3 -2.46385 0.00067 0.00000 0.01841 0.01839 -2.44546 D4 0.54227 0.00080 0.00000 0.03322 0.03318 0.57545 D5 2.43069 -0.00010 0.00000 -0.06522 -0.06525 2.36544 D6 -1.77308 0.00017 0.00000 -0.05980 -0.05982 -1.83291 D7 0.32946 -0.00001 0.00000 -0.06229 -0.06231 0.26714 D8 -1.05383 -0.00007 0.00000 -0.04890 -0.04888 -1.10271 D9 1.02558 0.00020 0.00000 -0.04349 -0.04346 0.98213 D10 3.12812 0.00002 0.00000 -0.04597 -0.04594 3.08218 D11 1.05484 0.00003 0.00000 -0.01006 -0.01007 1.04477 D12 -2.23183 0.00048 0.00000 0.01273 0.01275 -2.21908 D13 -2.46163 0.00043 0.00000 0.02037 0.02036 -2.44126 D14 0.53489 0.00088 0.00000 0.04316 0.04318 0.57807 D15 2.53906 -0.00022 0.00000 -0.32341 -0.32341 2.21565 D16 -1.66116 -0.00008 0.00000 -0.32705 -0.32710 -1.98825 D17 0.43259 0.00002 0.00000 -0.31270 -0.31269 0.11990 D18 -0.95691 0.00002 0.00000 -0.29498 -0.29496 -1.25187 D19 1.12605 0.00016 0.00000 -0.29862 -0.29864 0.82741 D20 -3.06339 0.00026 0.00000 -0.28427 -0.28424 2.93556 D21 0.37871 0.00063 0.00000 -0.00417 -0.00416 0.37455 D22 -2.62322 0.00055 0.00000 -0.01902 -0.01904 -2.64226 D23 -2.61258 0.00017 0.00000 -0.02804 -0.02802 -2.64061 D24 0.66867 0.00009 0.00000 -0.04289 -0.04290 0.62577 Item Value Threshold Converged? Maximum Force 0.004828 0.000450 NO RMS Force 0.000904 0.000300 NO Maximum Displacement 0.512257 0.001800 NO RMS Displacement 0.129364 0.001200 NO Predicted change in Energy=-1.664963D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.992769 -0.126095 -0.340727 2 6 0 -0.995471 -0.107274 0.341332 3 6 0 -0.688054 1.243237 0.037925 4 6 0 0.696125 1.231721 -0.078309 5 1 0 0.580162 -0.623049 -1.221110 6 1 0 -0.587528 -0.579403 1.237249 7 1 0 -1.382282 2.031633 -0.171157 8 1 0 1.399178 2.019061 0.106809 9 6 0 -2.173000 -0.806242 -0.246339 10 1 0 -1.871157 -1.749419 -0.722694 11 1 0 -2.916857 -1.057771 0.523303 12 1 0 -2.684734 -0.208338 -1.011601 13 6 0 2.167646 -0.814119 0.265348 14 1 0 1.896640 -1.810501 0.639353 15 1 0 2.973888 -0.952114 -0.469869 16 1 0 2.592526 -0.256661 1.110546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.102060 0.000000 3 C 2.200821 1.417901 0.000000 4 C 1.414399 2.197841 1.389099 0.000000 5 H 1.091917 2.278129 2.583905 2.181654 0.000000 6 H 2.278779 1.091783 2.184148 2.580432 2.721936 7 H 3.213317 2.233202 1.071090 2.228958 3.464235 8 H 2.228710 3.211020 2.227821 1.071660 3.068371 9 C 3.239383 1.490130 2.546809 3.523266 2.926370 10 H 3.314084 2.143739 3.306700 3.986649 2.743373 11 H 4.110929 2.151343 3.240029 4.319415 3.932060 12 H 3.739099 2.166622 2.682406 3.791439 3.297791 13 C 1.490315 3.242023 3.526962 2.543410 2.183156 14 H 2.148200 3.369585 4.045698 3.348341 2.569917 15 H 2.150307 4.138553 4.299680 3.179727 2.530330 16 H 2.163900 3.672565 3.763299 2.687935 3.101688 6 7 8 9 10 6 H 0.000000 7 H 3.071278 0.000000 8 H 3.460767 2.795343 0.000000 9 C 2.183165 2.946934 4.568097 0.000000 10 H 2.618783 3.852213 5.058123 1.098912 0.000000 11 H 2.482807 3.518751 5.316815 1.099517 1.767589 12 H 3.097303 2.724004 4.784400 1.097719 1.766438 13 C 2.930984 4.570648 2.939827 4.370709 4.261801 14 H 2.836225 5.115686 3.898283 4.284269 4.006894 15 H 3.966970 5.288496 3.411767 5.153805 4.916715 16 H 3.198899 4.762158 2.758709 4.985320 5.051096 11 12 13 14 15 11 H 0.000000 12 H 1.769561 0.000000 13 C 5.096869 5.054024 0.000000 14 H 4.873379 5.126555 1.098226 0.000000 15 H 5.974816 5.732947 1.099824 1.768520 0.000000 16 H 5.598208 5.688173 1.098017 1.766550 1.768277 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 0.971885 -0.129174 -0.397382 2 6 0 -0.973509 -0.127764 0.398921 3 6 0 -0.688271 1.228123 0.097835 4 6 0 0.686868 1.223597 -0.098550 5 1 0 0.510423 -0.615066 -1.259498 6 1 0 -0.512882 -0.611089 1.262756 7 1 0 -1.395826 2.016752 -0.059217 8 1 0 1.397098 2.010907 0.056927 9 6 0 -2.181022 -0.822778 -0.129620 10 1 0 -1.904468 -1.757875 -0.636294 11 1 0 -2.878238 -1.088153 0.678094 12 1 0 -2.738066 -0.215960 -0.855196 13 6 0 2.181995 -0.821273 0.129564 14 1 0 1.936134 -1.823939 0.504148 15 1 0 2.944662 -0.945632 -0.653052 16 1 0 2.653488 -0.274334 0.956724 --------------------------------------------------------------------- Rotational constants (GHZ): 6.2384487 2.4923879 1.9282763 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 141.0264549299 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 -0.006131 -0.001680 -0.000688 Ang= -0.73 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.833882639993E-01 A.U. after 15 cycles NFock= 14 Conv=0.31D-08 -V/T= 1.0040 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 0.002246426 -0.004492864 -0.002335397 2 6 -0.002390134 -0.001497948 0.001889718 3 6 -0.003553179 0.001281477 -0.000683834 4 6 0.003562739 0.004985966 0.000900482 5 1 -0.000024794 -0.000442295 0.000055899 6 1 0.000131733 -0.000390678 -0.000124709 7 1 -0.000004515 -0.000064580 -0.000509028 8 1 -0.000020297 0.000058026 0.000637447 9 6 -0.000495015 -0.000015728 0.000702354 10 1 -0.000039682 0.000021917 -0.000067207 11 1 -0.000245725 0.000003835 -0.000291986 12 1 0.000202200 0.000157940 -0.000044826 13 6 0.000763985 0.000507201 -0.000218953 14 1 -0.000131536 -0.000003698 -0.000098873 15 1 0.000051467 -0.000083886 0.000133960 16 1 -0.000053672 -0.000024683 0.000054953 ------------------------------------------------------------------- Cartesian Forces: Max 0.004985966 RMS 0.001430907 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.006440335 RMS 0.001618644 Search for a saddle point. Step number 34 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08837 -0.00006 0.00021 0.01178 0.01867 Eigenvalues --- 0.02520 0.03226 0.04581 0.04593 0.04611 Eigenvalues --- 0.04635 0.06107 0.08855 0.09035 0.09248 Eigenvalues --- 0.10178 0.10814 0.10859 0.11404 0.11478 Eigenvalues --- 0.12139 0.12313 0.13222 0.13371 0.17383 Eigenvalues --- 0.18253 0.26016 0.26031 0.26147 0.26152 Eigenvalues --- 0.26453 0.27044 0.27131 0.28058 0.28126 Eigenvalues --- 0.28750 0.34828 0.42621 0.42877 0.52781 Eigenvalues --- 0.62724 1.21524 Eigenvectors required to have negative eigenvalues: D11 D1 D12 D2 D13 1 -0.43507 -0.41408 -0.33532 -0.33003 -0.21229 A7 R4 D21 D3 A10 1 0.17950 -0.17615 0.15692 -0.15036 0.14743 RFO step: Lambda0=8.269162057D-05 Lambda=-2.71066924D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08550416 RMS(Int)= 0.00610415 Iteration 2 RMS(Cart)= 0.00634751 RMS(Int)= 0.00002372 Iteration 3 RMS(Cart)= 0.00002781 RMS(Int)= 0.00000821 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000821 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67283 0.00540 0.00000 0.01222 0.01222 2.68505 R2 2.06342 0.00017 0.00000 -0.00126 -0.00126 2.06217 R3 2.81629 0.00026 0.00000 0.00053 0.00053 2.81682 R4 2.67944 0.00270 0.00000 0.00702 0.00702 2.68646 R5 2.06317 0.00012 0.00000 -0.00103 -0.00103 2.06214 R6 2.81594 0.00026 0.00000 0.00083 0.00083 2.81677 R7 2.62502 0.00644 0.00000 0.00285 0.00285 2.62787 R8 2.02407 0.00005 0.00000 -0.00059 -0.00059 2.02348 R9 2.02514 0.00014 0.00000 -0.00150 -0.00150 2.02365 R10 2.07664 0.00000 0.00000 -0.00106 -0.00106 2.07558 R11 2.07779 -0.00004 0.00000 0.00012 0.00012 2.07790 R12 2.07439 0.00002 0.00000 0.00048 0.00048 2.07487 R13 2.07535 0.00000 0.00000 -0.00033 -0.00033 2.07502 R14 2.07837 -0.00004 0.00000 0.00004 0.00004 2.07841 R15 2.07495 0.00001 0.00000 -0.00011 -0.00011 2.07485 A1 2.10279 0.00083 0.00000 0.00146 0.00143 2.10422 A2 2.13304 -0.00097 0.00000 -0.00788 -0.00791 2.12513 A3 1.99948 0.00006 0.00000 0.00285 0.00283 2.00231 A4 2.10188 0.00082 0.00000 0.00254 0.00252 2.10440 A5 2.13378 -0.00114 0.00000 -0.00851 -0.00853 2.12525 A6 1.99989 0.00024 0.00000 0.00260 0.00258 2.00247 A7 1.79882 0.00555 0.00000 -0.00060 -0.00060 1.79822 A8 2.21721 -0.00261 0.00000 0.00006 0.00006 2.21727 A9 2.25961 -0.00282 0.00000 0.00006 0.00006 2.25967 A10 1.80541 0.00452 0.00000 -0.00622 -0.00623 1.79918 A11 2.21399 -0.00199 0.00000 0.00272 0.00271 2.21670 A12 2.25644 -0.00243 0.00000 0.00270 0.00269 2.25913 A13 1.93531 0.00007 0.00000 0.00580 0.00580 1.94111 A14 1.94535 0.00061 0.00000 -0.00079 -0.00081 1.94454 A15 1.96907 -0.00053 0.00000 -0.00500 -0.00501 1.96406 A16 1.86806 -0.00012 0.00000 0.00142 0.00142 1.86948 A17 1.86852 0.00004 0.00000 0.00091 0.00091 1.86943 A18 1.87256 -0.00008 0.00000 -0.00219 -0.00220 1.87035 A19 1.94208 -0.00029 0.00000 0.00184 0.00184 1.94392 A20 1.94333 0.00029 0.00000 -0.00105 -0.00105 1.94228 A21 1.96460 -0.00001 0.00000 -0.00147 -0.00147 1.96313 A22 1.86995 -0.00003 0.00000 0.00005 0.00005 1.87001 A23 1.86916 0.00008 0.00000 0.00114 0.00114 1.87031 A24 1.86984 -0.00004 0.00000 -0.00046 -0.00046 1.86938 D1 1.04150 -0.00050 0.00000 0.01052 0.01051 1.05202 D2 -2.22077 0.00022 0.00000 0.00401 0.00401 -2.21677 D3 -2.44546 -0.00073 0.00000 -0.00137 -0.00137 -2.44683 D4 0.57545 -0.00002 0.00000 -0.00788 -0.00788 0.56757 D5 2.36544 0.00005 0.00000 0.11422 0.11422 2.47966 D6 -1.83291 0.00001 0.00000 0.11482 0.11482 -1.71809 D7 0.26714 0.00016 0.00000 0.11247 0.11247 0.37961 D8 -1.10271 -0.00002 0.00000 0.10288 0.10288 -0.99983 D9 0.98213 -0.00006 0.00000 0.10348 0.10348 1.08560 D10 3.08218 0.00009 0.00000 0.10112 0.10112 -3.09988 D11 1.04477 -0.00063 0.00000 0.00653 0.00653 1.05129 D12 -2.21908 0.00024 0.00000 0.00270 0.00270 -2.21638 D13 -2.44126 -0.00084 0.00000 -0.00471 -0.00471 -2.44598 D14 0.57807 0.00003 0.00000 -0.00853 -0.00853 0.56953 D15 2.21565 -0.00009 0.00000 0.17291 0.17290 2.38855 D16 -1.98825 0.00020 0.00000 0.17803 0.17802 -1.81023 D17 0.11990 0.00017 0.00000 0.17107 0.17108 0.29097 D18 -1.25187 -0.00016 0.00000 0.16243 0.16242 -1.08945 D19 0.82741 0.00013 0.00000 0.16754 0.16754 0.99495 D20 2.93556 0.00010 0.00000 0.16059 0.16060 3.09616 D21 0.37455 0.00171 0.00000 0.00402 0.00402 0.37857 D22 -2.64226 0.00091 0.00000 0.01077 0.01077 -2.63149 D23 -2.64061 0.00077 0.00000 0.00798 0.00798 -2.63263 D24 0.62577 -0.00003 0.00000 0.01473 0.01473 0.64050 Item Value Threshold Converged? Maximum Force 0.006440 0.000450 NO RMS Force 0.001619 0.000300 NO Maximum Displacement 0.295042 0.001800 NO RMS Displacement 0.085578 0.001200 NO Predicted change in Energy=-1.269248D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.988620 -0.128275 -0.350355 2 6 0 -0.989454 -0.117092 0.350319 3 6 0 -0.689864 1.239481 0.048747 4 6 0 0.695164 1.234536 -0.075603 5 1 0 0.577917 -0.616782 -1.235517 6 1 0 -0.580272 -0.590358 1.244405 7 1 0 -1.388923 2.024101 -0.156813 8 1 0 1.398146 2.019402 0.115598 9 6 0 -2.173679 -0.807965 -0.234573 10 1 0 -1.917762 -1.823178 -0.566565 11 1 0 -2.986368 -0.902982 0.499991 12 1 0 -2.583327 -0.277367 -1.104170 13 6 0 2.170358 -0.812372 0.247460 14 1 0 1.937818 -1.851298 0.516297 15 1 0 3.014028 -0.840997 -0.457566 16 1 0 2.527449 -0.314188 1.158404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.098535 0.000000 3 C 2.201669 1.421616 0.000000 4 C 1.420865 2.201419 1.390607 0.000000 5 H 1.091251 2.284999 2.588884 2.187813 0.000000 6 H 2.284338 1.091238 2.188588 2.588319 2.737173 7 H 3.212926 2.236396 1.070779 2.230118 3.465015 8 H 2.235473 3.212528 2.229917 1.070867 3.073720 9 C 3.236591 1.490568 2.544409 3.525243 2.934233 10 H 3.371424 2.147827 3.356520 4.051918 2.851544 11 H 4.138090 2.151206 3.172964 4.295808 3.974673 12 H 3.653666 2.163713 2.686121 3.753971 3.182125 13 C 1.490596 3.237037 3.525685 2.543698 2.184799 14 H 2.149621 3.406456 4.083654 3.378891 2.538151 15 H 2.149825 4.147842 4.278266 3.135421 2.567123 16 H 2.163079 3.613926 3.741167 2.697886 3.102111 6 7 8 9 10 6 H 0.000000 7 H 3.074528 0.000000 8 H 3.463985 2.800354 0.000000 9 C 2.184875 2.939811 4.568869 0.000000 10 H 2.566776 3.905013 5.121134 1.098349 0.000000 11 H 2.537949 3.398682 5.283185 1.099580 1.768113 12 H 3.102579 2.760587 4.755534 1.097972 1.766785 13 C 2.934136 4.569190 2.938136 4.370702 4.289183 14 H 2.908760 5.151602 3.928629 4.307756 4.004856 15 H 3.984786 5.261675 3.334888 5.192603 5.029823 16 H 3.121153 4.747143 2.794354 4.927962 5.001247 11 12 13 14 15 11 H 0.000000 12 H 1.768380 0.000000 13 C 5.163701 4.970981 0.000000 14 H 5.014696 5.054100 1.098051 0.000000 15 H 6.076637 5.662699 1.099846 1.768431 0.000000 16 H 5.584117 5.589332 1.097961 1.767109 1.767949 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 0.969619 -0.133247 -0.400147 2 6 0 -0.970127 -0.132844 0.400623 3 6 0 -0.688427 1.227174 0.097331 4 6 0 0.688453 1.226258 -0.097573 5 1 0 0.515028 -0.614066 -1.267897 6 1 0 -0.515106 -0.613841 1.268033 7 1 0 -1.398285 2.012302 -0.064670 8 1 0 1.399059 2.010687 0.065113 9 6 0 -2.181589 -0.820486 -0.129754 10 1 0 -1.941376 -1.831937 -0.484204 11 1 0 -2.955575 -0.924219 0.644366 12 1 0 -2.635914 -0.282396 -0.972127 13 6 0 2.181392 -0.820637 0.129924 14 1 0 1.964490 -1.862573 0.400186 15 1 0 2.988018 -0.840761 -0.617478 16 1 0 2.583742 -0.330501 1.026250 --------------------------------------------------------------------- Rotational constants (GHZ): 6.2354429 2.4919398 1.9288192 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 140.9800595965 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001155 0.001615 0.000383 Ang= 0.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.832624838715E-01 A.U. after 15 cycles NFock= 14 Conv=0.21D-08 -V/T= 1.0040 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 0.000270574 -0.000383070 -0.000411212 2 6 -0.000284640 0.000243304 0.000252921 3 6 -0.000325344 -0.000220047 0.000048495 4 6 0.000325720 0.000511497 0.000107205 5 1 -0.000028189 -0.000055303 0.000014951 6 1 0.000039343 -0.000057629 -0.000039351 7 1 -0.000027536 -0.000059746 -0.000102582 8 1 0.000025371 -0.000025985 0.000101262 9 6 -0.000016278 0.000039154 -0.000025213 10 1 0.000006717 -0.000012568 0.000054110 11 1 -0.000023993 0.000019087 -0.000005762 12 1 0.000010685 -0.000038414 -0.000029152 13 6 0.000045868 0.000071684 0.000065238 14 1 -0.000016804 -0.000008517 -0.000048874 15 1 -0.000001236 0.000009474 -0.000000939 16 1 -0.000000259 -0.000032921 0.000018903 ------------------------------------------------------------------- Cartesian Forces: Max 0.000511497 RMS 0.000157503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000631968 RMS 0.000165163 Search for a saddle point. Step number 35 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 20 21 33 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08217 -0.00001 0.00042 0.01260 0.01722 Eigenvalues --- 0.02520 0.03233 0.04581 0.04593 0.04611 Eigenvalues --- 0.04635 0.05930 0.08840 0.09044 0.09190 Eigenvalues --- 0.10188 0.10815 0.10862 0.11405 0.11475 Eigenvalues --- 0.12140 0.12315 0.13230 0.13364 0.17413 Eigenvalues --- 0.18211 0.26016 0.26032 0.26147 0.26152 Eigenvalues --- 0.26428 0.27043 0.27132 0.28056 0.28126 Eigenvalues --- 0.28746 0.34830 0.42609 0.42856 0.52727 Eigenvalues --- 0.62604 1.20671 Eigenvectors required to have negative eigenvalues: D11 D1 D2 D12 D13 1 -0.43341 -0.42933 -0.34000 -0.30413 -0.20205 R4 A7 D3 D21 A10 1 -0.17438 0.17352 -0.16171 0.15710 0.15026 RFO step: Lambda0=1.376269822D-06 Lambda=-1.17944795D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09918718 RMS(Int)= 0.06411758 Iteration 2 RMS(Cart)= 0.08169416 RMS(Int)= 0.00713446 Iteration 3 RMS(Cart)= 0.00755898 RMS(Int)= 0.00004752 Iteration 4 RMS(Cart)= 0.00005635 RMS(Int)= 0.00001556 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001556 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68505 0.00051 0.00000 -0.00310 -0.00310 2.68195 R2 2.06217 0.00002 0.00000 0.00080 0.00080 2.06296 R3 2.81682 0.00002 0.00000 0.00037 0.00037 2.81719 R4 2.68646 -0.00008 0.00000 -0.00616 -0.00616 2.68030 R5 2.06214 0.00001 0.00000 0.00072 0.00072 2.06286 R6 2.81677 0.00002 0.00000 -0.00013 -0.00013 2.81664 R7 2.62787 0.00063 0.00000 -0.00193 -0.00193 2.62593 R8 2.02348 -0.00001 0.00000 0.00048 0.00048 2.02395 R9 2.02365 0.00002 0.00000 0.00059 0.00059 2.02423 R10 2.07558 0.00000 0.00000 -0.00213 -0.00213 2.07344 R11 2.07790 0.00001 0.00000 0.00270 0.00270 2.08060 R12 2.07487 0.00000 0.00000 -0.00075 -0.00075 2.07411 R13 2.07502 0.00000 0.00000 -0.00071 -0.00071 2.07430 R14 2.07841 0.00000 0.00000 0.00086 0.00086 2.07926 R15 2.07485 0.00000 0.00000 -0.00025 -0.00025 2.07460 A1 2.10422 0.00005 0.00000 -0.00152 -0.00152 2.10270 A2 2.12513 -0.00005 0.00000 0.00258 0.00258 2.12771 A3 2.00231 0.00000 0.00000 -0.00015 -0.00015 2.00216 A4 2.10440 0.00001 0.00000 -0.00352 -0.00352 2.10088 A5 2.12525 0.00001 0.00000 0.00381 0.00381 2.12906 A6 2.00247 -0.00002 0.00000 -0.00012 -0.00012 2.00235 A7 1.79822 0.00060 0.00000 0.00036 0.00034 1.79856 A8 2.21727 -0.00031 0.00000 -0.00307 -0.00309 2.21418 A9 2.25967 -0.00027 0.00000 0.00121 0.00119 2.26086 A10 1.79918 0.00042 0.00000 0.00099 0.00099 1.80017 A11 2.21670 -0.00020 0.00000 -0.00325 -0.00326 2.21345 A12 2.25913 -0.00020 0.00000 0.00176 0.00176 2.26089 A13 1.94111 -0.00004 0.00000 0.01054 0.01053 1.95164 A14 1.94454 0.00001 0.00000 -0.01232 -0.01234 1.93221 A15 1.96406 0.00004 0.00000 -0.00063 -0.00068 1.96338 A16 1.86948 0.00000 0.00000 0.00100 0.00104 1.87052 A17 1.86943 0.00000 0.00000 0.00493 0.00489 1.87432 A18 1.87035 -0.00001 0.00000 -0.00329 -0.00335 1.86701 A19 1.94392 -0.00006 0.00000 0.00391 0.00391 1.94783 A20 1.94228 -0.00001 0.00000 -0.00457 -0.00457 1.93771 A21 1.96313 0.00005 0.00000 -0.00011 -0.00012 1.96301 A22 1.87001 0.00001 0.00000 0.00037 0.00037 1.87038 A23 1.87031 0.00001 0.00000 0.00170 0.00170 1.87200 A24 1.86938 0.00000 0.00000 -0.00125 -0.00126 1.86812 D1 1.05202 -0.00007 0.00000 -0.00510 -0.00510 1.04692 D2 -2.21677 0.00007 0.00000 -0.00874 -0.00874 -2.22550 D3 -2.44683 -0.00007 0.00000 -0.00206 -0.00207 -2.44890 D4 0.56757 0.00007 0.00000 -0.00571 -0.00571 0.56186 D5 2.47966 0.00004 0.00000 0.12527 0.12527 2.60493 D6 -1.71809 0.00000 0.00000 0.12529 0.12529 -1.59280 D7 0.37961 0.00003 0.00000 0.12039 0.12039 0.50000 D8 -0.99983 0.00005 0.00000 0.12783 0.12784 -0.87200 D9 1.08560 0.00001 0.00000 0.12786 0.12785 1.21345 D10 -3.09988 0.00004 0.00000 0.12295 0.12295 -2.97693 D11 1.05129 -0.00007 0.00000 0.00614 0.00613 1.05743 D12 -2.21638 0.00006 0.00000 -0.00540 -0.00539 -2.22177 D13 -2.44598 -0.00006 0.00000 0.00667 0.00665 -2.43932 D14 0.56953 0.00007 0.00000 -0.00488 -0.00487 0.56467 D15 2.38855 0.00004 0.00000 0.40746 0.40748 2.79604 D16 -1.81023 0.00002 0.00000 0.40756 0.40753 -1.40270 D17 0.29097 0.00004 0.00000 0.39412 0.39412 0.68510 D18 -1.08945 0.00005 0.00000 0.40724 0.40727 -0.68218 D19 0.99495 0.00003 0.00000 0.40734 0.40731 1.40226 D20 3.09616 0.00005 0.00000 0.39390 0.39391 -2.79312 D21 0.37857 0.00035 0.00000 0.00132 0.00131 0.37988 D22 -2.63149 0.00020 0.00000 0.00561 0.00561 -2.62588 D23 -2.63263 0.00021 0.00000 0.01370 0.01370 -2.61893 D24 0.64050 0.00007 0.00000 0.01799 0.01800 0.65850 Item Value Threshold Converged? Maximum Force 0.000632 0.000450 NO RMS Force 0.000165 0.000300 YES Maximum Displacement 0.676630 0.001800 NO RMS Displacement 0.173908 0.001200 NO Predicted change in Energy=-1.213484D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.983218 -0.112563 -0.359325 2 6 0 -0.986202 -0.129755 0.364935 3 6 0 -0.697826 1.232552 0.095330 4 6 0 0.684644 1.238816 -0.044956 5 1 0 0.560727 -0.579992 -1.250819 6 1 0 -0.566908 -0.618727 1.246259 7 1 0 -1.405631 2.014373 -0.091420 8 1 0 1.387540 2.020178 0.162013 9 6 0 -2.167394 -0.819034 -0.227743 10 1 0 -2.054882 -1.910301 -0.208507 11 1 0 -3.082327 -0.576604 0.334697 12 1 0 -2.345148 -0.525901 -1.270406 13 6 0 2.176694 -0.807124 0.202517 14 1 0 1.996362 -1.882537 0.328438 15 1 0 3.045929 -0.699413 -0.463430 16 1 0 2.471055 -0.409302 1.182475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.098444 0.000000 3 C 2.200444 1.418354 0.000000 4 C 1.419225 2.198346 1.389584 0.000000 5 H 1.091673 2.281746 2.584838 2.185755 0.000000 6 H 2.288448 1.091620 2.183807 2.585360 2.740157 7 H 3.209708 2.231919 1.071030 2.229999 3.455647 8 H 2.232454 3.209056 2.230146 1.071179 3.072555 9 C 3.231528 1.490499 2.544212 3.521688 2.923435 10 H 3.533363 2.154357 3.436777 4.177163 3.114088 11 H 4.150381 2.143438 3.002696 4.198805 3.973124 12 H 3.475477 2.162870 2.769668 3.714242 2.906444 13 C 1.490794 3.238691 3.526277 2.544273 2.185205 14 H 2.152275 3.459663 4.125139 3.406299 2.500345 15 H 2.147093 4.155572 4.249753 3.083427 2.609688 16 H 2.163068 3.563586 3.730868 2.722893 3.098291 6 7 8 9 10 6 H 0.000000 7 H 3.070188 0.000000 8 H 3.458218 2.804650 0.000000 9 C 2.185032 2.937186 4.566245 0.000000 10 H 2.449199 3.979736 5.237958 1.097220 0.000000 11 H 2.675828 3.115453 5.172311 1.101006 1.769029 12 H 3.082914 2.953928 4.739968 1.097574 1.768741 13 C 2.941469 4.569495 2.935650 4.365360 4.392285 14 H 3.001660 5.189965 3.953422 4.333272 4.086766 15 H 3.997767 5.226797 3.246167 5.220019 5.248762 16 H 3.045841 4.746124 2.849161 4.865369 4.967085 11 12 13 14 15 11 H 0.000000 12 H 1.767020 0.000000 13 C 5.265730 4.763994 0.000000 14 H 5.243909 4.821356 1.097674 0.000000 15 H 6.181231 5.453900 1.100299 1.768737 0.000000 16 H 5.620211 5.406111 1.097829 1.767805 1.767384 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 0.968734 -0.132397 -0.398385 2 6 0 -0.970976 -0.129416 0.402228 3 6 0 -0.689614 1.226679 0.096337 4 6 0 0.686344 1.225577 -0.097781 5 1 0 0.510514 -0.614737 -1.263910 6 1 0 -0.518961 -0.603486 1.275483 7 1 0 -1.402024 2.007361 -0.077192 8 1 0 1.398911 2.008191 0.067103 9 6 0 -2.176267 -0.825431 -0.131088 10 1 0 -2.066072 -1.916538 -0.095982 11 1 0 -3.067898 -0.569502 0.461962 12 1 0 -2.393754 -0.550977 -1.171301 13 6 0 2.181314 -0.820591 0.129351 14 1 0 2.003093 -1.892868 0.282154 15 1 0 3.024203 -0.728192 -0.571833 16 1 0 2.514763 -0.405771 1.089541 --------------------------------------------------------------------- Rotational constants (GHZ): 6.2338698 2.4956641 1.9310356 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 141.0122460366 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 0.007209 0.002937 0.000560 Ang= 0.89 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.832693504919E-01 A.U. after 14 cycles NFock= 13 Conv=0.75D-08 -V/T= 1.0040 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 0.000139021 -0.002082012 -0.000472113 2 6 -0.000012586 -0.003250363 0.000745358 3 6 -0.001998092 0.002603212 -0.001257895 4 6 0.002148670 0.001953375 0.000649938 5 1 0.000176027 -0.000158668 0.000001497 6 1 0.000103989 -0.000154802 -0.000072390 7 1 0.000143190 0.000266321 0.000088289 8 1 -0.000168130 0.000163741 0.000041916 9 6 -0.000592034 0.000230157 0.000977057 10 1 -0.000035951 -0.000018756 -0.000245619 11 1 -0.000117352 -0.000104138 -0.000315270 12 1 0.000245695 0.000233456 0.000004489 13 6 0.000071618 0.000289960 -0.000235962 14 1 -0.000050644 0.000031551 0.000012764 15 1 0.000036072 -0.000038872 0.000072235 16 1 -0.000089494 0.000035838 0.000005706 ------------------------------------------------------------------- Cartesian Forces: Max 0.003250363 RMS 0.000901168 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.003234234 RMS 0.000629685 Search for a saddle point. Step number 36 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 17 22 23 24 25 26 27 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08164 0.00017 0.00068 0.01135 0.01751 Eigenvalues --- 0.02551 0.03162 0.04581 0.04593 0.04609 Eigenvalues --- 0.04626 0.04947 0.08796 0.09041 0.09123 Eigenvalues --- 0.10178 0.10815 0.10861 0.11413 0.11474 Eigenvalues --- 0.12150 0.12326 0.13210 0.13381 0.17231 Eigenvalues --- 0.18291 0.26016 0.26032 0.26147 0.26152 Eigenvalues --- 0.26405 0.27032 0.27136 0.28057 0.28126 Eigenvalues --- 0.28758 0.34840 0.42602 0.42831 0.52734 Eigenvalues --- 0.61881 1.19753 Eigenvectors required to have negative eigenvalues: D1 D11 D2 D12 D13 1 -0.42992 -0.40843 -0.36323 -0.32429 -0.19208 D3 A7 R4 A10 D21 1 -0.18061 0.17121 -0.17023 0.15616 0.14705 RFO step: Lambda0=4.071375247D-07 Lambda=-9.58545272D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03870184 RMS(Int)= 0.00146806 Iteration 2 RMS(Cart)= 0.00153044 RMS(Int)= 0.00000509 Iteration 3 RMS(Cart)= 0.00000199 RMS(Int)= 0.00000484 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000484 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68195 0.00203 0.00000 0.00495 0.00495 2.68690 R2 2.06296 0.00000 0.00000 -0.00102 -0.00102 2.06194 R3 2.81719 -0.00023 0.00000 -0.00037 -0.00037 2.81683 R4 2.68030 0.00323 0.00000 0.00721 0.00721 2.68751 R5 2.06286 0.00005 0.00000 -0.00125 -0.00125 2.06161 R6 2.81664 0.00007 0.00000 0.00008 0.00008 2.81671 R7 2.62593 0.00224 0.00000 0.00272 0.00272 2.62865 R8 2.02395 0.00008 0.00000 -0.00062 -0.00062 2.02334 R9 2.02423 0.00002 0.00000 -0.00082 -0.00082 2.02342 R10 2.07344 0.00001 0.00000 0.00027 0.00027 2.07372 R11 2.08060 -0.00009 0.00000 -0.00138 -0.00138 2.07922 R12 2.07411 0.00002 0.00000 0.00100 0.00100 2.07511 R13 2.07430 -0.00002 0.00000 0.00019 0.00019 2.07449 R14 2.07926 -0.00002 0.00000 -0.00037 -0.00037 2.07889 R15 2.07460 -0.00001 0.00000 0.00018 0.00018 2.07477 A1 2.10270 0.00050 0.00000 0.00286 0.00285 2.10556 A2 2.12771 -0.00058 0.00000 -0.00446 -0.00447 2.12324 A3 2.00216 0.00004 0.00000 0.00100 0.00100 2.00316 A4 2.10088 0.00064 0.00000 0.00424 0.00424 2.10511 A5 2.12906 -0.00109 0.00000 -0.00794 -0.00794 2.12112 A6 2.00235 0.00037 0.00000 0.00308 0.00308 2.00544 A7 1.79856 0.00065 0.00000 -0.00056 -0.00057 1.79798 A8 2.21418 -0.00008 0.00000 0.00248 0.00246 2.21664 A9 2.26086 -0.00052 0.00000 -0.00061 -0.00063 2.26023 A10 1.80017 0.00050 0.00000 -0.00153 -0.00153 1.79864 A11 2.21345 -0.00002 0.00000 0.00320 0.00320 2.21665 A12 2.26089 -0.00048 0.00000 -0.00111 -0.00112 2.25978 A13 1.95164 0.00025 0.00000 -0.00025 -0.00026 1.95138 A14 1.93221 0.00057 0.00000 0.00613 0.00612 1.93833 A15 1.96338 -0.00070 0.00000 -0.00432 -0.00433 1.95906 A16 1.87052 -0.00012 0.00000 0.00075 0.00074 1.87126 A17 1.87432 0.00004 0.00000 -0.00206 -0.00207 1.87226 A18 1.86701 -0.00005 0.00000 -0.00024 -0.00023 1.86678 A19 1.94783 -0.00007 0.00000 -0.00104 -0.00104 1.94679 A20 1.93771 0.00018 0.00000 0.00206 0.00206 1.93977 A21 1.96301 -0.00016 0.00000 -0.00084 -0.00085 1.96217 A22 1.87038 0.00000 0.00000 -0.00007 -0.00007 1.87031 A23 1.87200 0.00005 0.00000 -0.00044 -0.00044 1.87156 A24 1.86812 0.00001 0.00000 0.00034 0.00034 1.86846 D1 1.04692 0.00010 0.00000 0.00100 0.00100 1.04792 D2 -2.22550 0.00004 0.00000 0.00503 0.00504 -2.22047 D3 -2.44890 -0.00003 0.00000 -0.00083 -0.00083 -2.44973 D4 0.56186 -0.00009 0.00000 0.00320 0.00320 0.56506 D5 2.60493 -0.00004 0.00000 -0.02166 -0.02166 2.58327 D6 -1.59280 0.00003 0.00000 -0.02106 -0.02106 -1.61386 D7 0.50000 0.00006 0.00000 -0.01976 -0.01976 0.48024 D8 -0.87200 -0.00007 0.00000 -0.02296 -0.02296 -0.89496 D9 1.21345 0.00000 0.00000 -0.02236 -0.02236 1.19109 D10 -2.97693 0.00003 0.00000 -0.02106 -0.02106 -2.99799 D11 1.05743 -0.00036 0.00000 -0.00756 -0.00756 1.04987 D12 -2.22177 -0.00003 0.00000 0.00166 0.00166 -2.22010 D13 -2.43932 -0.00052 0.00000 -0.00898 -0.00899 -2.44832 D14 0.56467 -0.00019 0.00000 0.00023 0.00023 0.56490 D15 2.79604 -0.00022 0.00000 -0.09141 -0.09141 2.70462 D16 -1.40270 0.00019 0.00000 -0.08651 -0.08650 -1.48921 D17 0.68510 0.00005 0.00000 -0.08547 -0.08548 0.59962 D18 -0.68218 -0.00030 0.00000 -0.09239 -0.09239 -0.77457 D19 1.40226 0.00011 0.00000 -0.08748 -0.08748 1.31479 D20 -2.79312 -0.00003 0.00000 -0.08645 -0.08645 -2.87957 D21 0.37988 0.00014 0.00000 0.00280 0.00280 0.38267 D22 -2.62588 0.00015 0.00000 -0.00183 -0.00184 -2.62772 D23 -2.61893 -0.00026 0.00000 -0.00710 -0.00710 -2.62603 D24 0.65850 -0.00025 0.00000 -0.01174 -0.01173 0.64677 Item Value Threshold Converged? Maximum Force 0.003234 0.000450 NO RMS Force 0.000630 0.000300 NO Maximum Displacement 0.153523 0.001800 NO RMS Displacement 0.038725 0.001200 NO Predicted change in Energy=-5.013113D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.986073 -0.119303 -0.359393 2 6 0 -0.985751 -0.132711 0.362056 3 6 0 -0.696624 1.231256 0.081750 4 6 0 0.687837 1.236753 -0.053108 5 1 0 0.568624 -0.593199 -1.249184 6 1 0 -0.566259 -0.619766 1.243525 7 1 0 -1.402392 2.014067 -0.106681 8 1 0 1.388378 2.020871 0.149125 9 6 0 -2.173359 -0.814657 -0.226372 10 1 0 -2.029910 -1.900757 -0.289748 11 1 0 -3.072159 -0.639954 0.383742 12 1 0 -2.399181 -0.455948 -1.239370 13 6 0 2.178459 -0.806553 0.213139 14 1 0 1.991336 -1.877248 0.367102 15 1 0 3.045694 -0.721884 -0.458395 16 1 0 2.479086 -0.386301 1.181873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.099705 0.000000 3 C 2.202291 1.422172 0.000000 4 C 1.421845 2.201974 1.391024 0.000000 5 H 1.091132 2.285656 2.588604 2.189414 0.000000 6 H 2.286820 1.090956 2.189292 2.588566 2.739025 7 H 3.212460 2.236506 1.070704 2.230727 3.462377 8 H 2.236243 3.212435 2.230529 1.070746 3.075813 9 C 3.237781 1.490540 2.541937 3.524874 2.934903 10 H 3.503511 2.154322 3.424204 4.157657 3.063104 11 H 4.158434 2.147292 3.039044 4.224977 3.990480 12 H 3.513920 2.160285 2.736917 3.715122 2.970993 13 C 1.490600 3.238589 3.526475 2.543214 2.185286 14 H 2.151446 3.450577 4.119387 3.401865 2.507044 15 H 2.148242 4.156057 4.255755 3.091926 2.603417 16 H 2.162377 3.569524 3.729865 2.714416 3.098824 6 7 8 9 10 6 H 0.000000 7 H 3.075590 0.000000 8 H 3.462843 2.802477 0.000000 9 C 2.186630 2.934347 4.568061 0.000000 10 H 2.476720 3.969022 5.220773 1.097364 0.000000 11 H 2.649372 3.173714 5.199175 1.100274 1.769038 12 H 3.090503 2.894399 4.733725 1.098103 1.767940 13 C 2.937696 4.569537 2.936435 4.373963 4.377276 14 H 2.981722 5.184997 3.950494 4.338893 4.074607 15 H 3.994141 5.233985 3.261669 5.225031 5.213439 16 H 3.054902 4.742152 2.837374 4.879742 4.978985 11 12 13 14 15 11 H 0.000000 12 H 1.766706 0.000000 13 C 5.256029 4.815339 0.000000 14 H 5.212500 4.886459 1.097774 0.000000 15 H 6.176085 5.507023 1.100102 1.768610 0.000000 16 H 5.614060 5.446536 1.097923 1.767675 1.767524 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 0.970404 -0.134293 -0.400451 2 6 0 -0.969950 -0.135486 0.401911 3 6 0 -0.689858 1.224839 0.095910 4 6 0 0.687856 1.225542 -0.096055 5 1 0 0.515576 -0.616188 -1.267329 6 1 0 -0.515392 -0.614580 1.270261 7 1 0 -1.401205 2.007433 -0.071245 8 1 0 1.397759 2.009944 0.069011 9 6 0 -2.182251 -0.820449 -0.129936 10 1 0 -2.043769 -1.907489 -0.188024 11 1 0 -3.054714 -0.637325 0.514948 12 1 0 -2.449002 -0.471512 -1.136375 13 6 0 2.184017 -0.818625 0.129380 14 1 0 2.001223 -1.887232 0.301927 15 1 0 3.022936 -0.742938 -0.578229 16 1 0 2.525276 -0.389280 1.080505 --------------------------------------------------------------------- Rotational constants (GHZ): 6.2485505 2.4879482 1.9278025 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 140.9592209313 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002364 -0.000641 -0.000029 Ang= -0.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.832248888997E-01 A.U. after 14 cycles NFock= 13 Conv=0.27D-08 -V/T= 1.0040 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 -0.000084736 0.000398483 0.000245979 2 6 0.000135090 0.000572992 -0.000250100 3 6 0.000030404 -0.000600285 0.000318021 4 6 -0.000055990 -0.000394080 -0.000349668 5 1 -0.000018750 0.000057945 0.000018663 6 1 -0.000013353 0.000055898 -0.000018775 7 1 0.000019546 -0.000033317 -0.000021670 8 1 0.000003396 -0.000039553 0.000055016 9 6 -0.000002433 -0.000005100 -0.000055544 10 1 0.000014958 0.000004196 0.000004390 11 1 0.000025270 0.000003737 0.000043861 12 1 -0.000028472 -0.000019142 0.000007373 13 6 -0.000019080 -0.000004120 -0.000003134 14 1 0.000004007 0.000001338 0.000000893 15 1 -0.000002457 0.000012948 0.000000077 16 1 -0.000007399 -0.000011939 0.000004618 ------------------------------------------------------------------- Cartesian Forces: Max 0.000600285 RMS 0.000170841 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000667134 RMS 0.000117865 Search for a saddle point. Step number 37 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 16 17 20 21 22 23 24 25 26 27 33 36 37 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07144 -0.00015 0.00018 0.01139 0.01638 Eigenvalues --- 0.02554 0.03123 0.04582 0.04595 0.04611 Eigenvalues --- 0.04631 0.04918 0.08809 0.09034 0.09125 Eigenvalues --- 0.10169 0.10815 0.10861 0.11414 0.11473 Eigenvalues --- 0.12142 0.12331 0.13177 0.13390 0.16846 Eigenvalues --- 0.18379 0.26016 0.26030 0.26147 0.26152 Eigenvalues --- 0.26347 0.27031 0.27133 0.28056 0.28127 Eigenvalues --- 0.28769 0.34668 0.42600 0.42819 0.52749 Eigenvalues --- 0.61547 1.18273 Eigenvectors required to have negative eigenvalues: D1 D11 D2 D12 D3 1 -0.48018 -0.39555 -0.35894 -0.24877 -0.21973 A10 D13 A7 R4 D21 1 0.16178 -0.16065 0.15932 -0.15775 0.15445 RFO step: Lambda0=6.855129776D-08 Lambda=-1.52778965D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10179301 RMS(Int)= 0.02567319 Iteration 2 RMS(Cart)= 0.03309128 RMS(Int)= 0.00112484 Iteration 3 RMS(Cart)= 0.00117964 RMS(Int)= 0.00000868 Iteration 4 RMS(Cart)= 0.00000126 RMS(Int)= 0.00000862 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000862 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68690 -0.00052 0.00000 -0.00587 -0.00587 2.68103 R2 2.06194 -0.00003 0.00000 0.00053 0.00053 2.06247 R3 2.81683 -0.00002 0.00000 0.00010 0.00010 2.81693 R4 2.68751 -0.00067 0.00000 -0.00755 -0.00755 2.67996 R5 2.06161 -0.00005 0.00000 0.00102 0.00102 2.06263 R6 2.81671 0.00000 0.00000 0.00036 0.00036 2.81707 R7 2.62865 -0.00018 0.00000 -0.00190 -0.00190 2.62675 R8 2.02334 -0.00003 0.00000 0.00037 0.00037 2.02371 R9 2.02342 -0.00002 0.00000 0.00057 0.00057 2.02398 R10 2.07372 0.00000 0.00000 0.00170 0.00170 2.07542 R11 2.07922 0.00000 0.00000 -0.00086 -0.00086 2.07835 R12 2.07511 -0.00001 0.00000 -0.00073 -0.00073 2.07438 R13 2.07449 0.00000 0.00000 0.00074 0.00074 2.07523 R14 2.07889 0.00000 0.00000 -0.00063 -0.00063 2.07826 R15 2.07477 0.00000 0.00000 -0.00002 -0.00002 2.07476 A1 2.10556 -0.00008 0.00000 -0.00432 -0.00432 2.10124 A2 2.12324 0.00005 0.00000 0.00415 0.00415 2.12740 A3 2.00316 0.00004 0.00000 -0.00061 -0.00061 2.00255 A4 2.10511 -0.00009 0.00000 -0.00342 -0.00342 2.10169 A5 2.12112 0.00012 0.00000 0.00825 0.00825 2.12937 A6 2.00544 -0.00003 0.00000 -0.00505 -0.00505 2.00039 A7 1.79798 -0.00011 0.00000 0.00138 0.00138 1.79936 A8 2.21664 0.00004 0.00000 0.00007 0.00007 2.21671 A9 2.26023 0.00006 0.00000 -0.00126 -0.00126 2.25898 A10 1.79864 -0.00011 0.00000 0.00094 0.00094 1.79958 A11 2.21665 0.00003 0.00000 -0.00095 -0.00096 2.21569 A12 2.25978 0.00007 0.00000 -0.00074 -0.00074 2.25903 A13 1.95138 -0.00003 0.00000 -0.01023 -0.01023 1.94116 A14 1.93833 -0.00007 0.00000 0.00314 0.00311 1.94144 A15 1.95906 0.00007 0.00000 0.00684 0.00682 1.96588 A16 1.87126 0.00002 0.00000 -0.00134 -0.00135 1.86991 A17 1.87226 -0.00001 0.00000 -0.00244 -0.00243 1.86982 A18 1.86678 0.00001 0.00000 0.00411 0.00407 1.87084 A19 1.94679 0.00001 0.00000 -0.00410 -0.00410 1.94269 A20 1.93977 -0.00001 0.00000 0.00280 0.00280 1.94257 A21 1.96217 0.00000 0.00000 0.00189 0.00189 1.96405 A22 1.87031 0.00001 0.00000 -0.00027 -0.00027 1.87004 A23 1.87156 -0.00001 0.00000 -0.00188 -0.00188 1.86968 A24 1.86846 0.00000 0.00000 0.00153 0.00152 1.86998 D1 1.04792 0.00006 0.00000 0.01021 0.01021 1.05813 D2 -2.22047 -0.00005 0.00000 0.00436 0.00436 -2.21611 D3 -2.44973 0.00007 0.00000 0.00747 0.00747 -2.44227 D4 0.56506 -0.00004 0.00000 0.00162 0.00162 0.56668 D5 2.58327 0.00001 0.00000 -0.13793 -0.13792 2.44535 D6 -1.61386 0.00001 0.00000 -0.13913 -0.13913 -1.75299 D7 0.48024 0.00001 0.00000 -0.13391 -0.13391 0.34633 D8 -0.89496 0.00000 0.00000 -0.14130 -0.14130 -1.03626 D9 1.19109 0.00000 0.00000 -0.14250 -0.14251 1.04859 D10 -2.99799 0.00000 0.00000 -0.13729 -0.13729 -3.13528 D11 1.04987 0.00001 0.00000 0.00729 0.00729 1.05715 D12 -2.22010 -0.00004 0.00000 0.00871 0.00871 -2.21139 D13 -2.44832 0.00000 0.00000 0.00553 0.00553 -2.44279 D14 0.56490 -0.00005 0.00000 0.00695 0.00695 0.57185 D15 2.70462 0.00002 0.00000 -0.27438 -0.27438 2.43024 D16 -1.48921 -0.00002 0.00000 -0.28081 -0.28082 -1.77003 D17 0.59962 0.00000 0.00000 -0.26877 -0.26875 0.33086 D18 -0.77457 0.00000 0.00000 -0.27592 -0.27593 -1.05050 D19 1.31479 -0.00004 0.00000 -0.28236 -0.28237 1.03242 D20 -2.87957 -0.00002 0.00000 -0.27032 -0.27030 3.13331 D21 0.38267 -0.00013 0.00000 -0.00952 -0.00952 0.37316 D22 -2.62772 -0.00002 0.00000 -0.00344 -0.00345 -2.63116 D23 -2.62603 -0.00008 0.00000 -0.01114 -0.01114 -2.63716 D24 0.64677 0.00004 0.00000 -0.00506 -0.00506 0.64171 Item Value Threshold Converged? Maximum Force 0.000667 0.000450 NO RMS Force 0.000118 0.000300 YES Maximum Displacement 0.474136 0.001800 NO RMS Displacement 0.128202 0.001200 NO Predicted change in Energy=-6.398570D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.988145 -0.122460 -0.350603 2 6 0 -0.988611 -0.118685 0.348436 3 6 0 -0.691346 1.237696 0.060192 4 6 0 0.692671 1.236260 -0.068830 5 1 0 0.578743 -0.603460 -1.240666 6 1 0 -0.579315 -0.596673 1.240268 7 1 0 -1.391932 2.023525 -0.135980 8 1 0 1.395108 2.020410 0.128227 9 6 0 -2.170728 -0.810669 -0.239816 10 1 0 -1.921476 -1.837097 -0.540650 11 1 0 -2.995242 -0.876568 0.485050 12 1 0 -2.560674 -0.298716 -1.129100 13 6 0 2.169562 -0.810938 0.242947 14 1 0 1.925690 -1.840805 0.535977 15 1 0 3.001624 -0.866276 -0.474060 16 1 0 2.547632 -0.300877 1.138668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.096720 0.000000 3 C 2.199879 1.418176 0.000000 4 C 1.418739 2.199249 1.390018 0.000000 5 H 1.091413 2.284043 2.587512 2.184204 0.000000 6 H 2.283129 1.091494 2.184042 2.586760 2.737915 7 H 3.211866 2.233023 1.070902 2.229319 3.464815 8 H 2.233112 3.210348 2.229475 1.071047 3.070018 9 C 3.234869 1.490732 2.544480 3.523947 2.933297 10 H 3.382601 2.147941 3.365797 4.062253 2.874541 11 H 4.139367 2.149329 3.155718 4.286202 3.978198 12 H 3.637477 2.164926 2.696176 3.750277 3.156146 13 C 1.490654 3.234872 3.523506 2.543508 2.185145 14 H 2.148889 3.390283 4.068466 3.369637 2.549853 15 H 2.150024 4.142145 4.283708 3.148989 2.554820 16 H 2.163738 3.628041 3.744503 2.694759 3.103113 6 7 8 9 10 6 H 0.000000 7 H 3.069176 0.000000 8 H 3.461806 2.799537 0.000000 9 C 2.183812 2.941082 4.567893 0.000000 10 H 2.551807 3.917727 5.131032 1.098263 0.000000 11 H 2.546644 3.371472 5.272094 1.099817 1.768516 12 H 3.102977 2.782993 4.754727 1.097716 1.766767 13 C 2.932045 4.567494 2.937596 4.367056 4.289944 14 H 2.884258 5.137235 3.918769 4.294610 3.994976 15 H 3.979288 5.269590 3.358064 5.177952 5.018351 16 H 3.142550 4.748446 2.781668 4.941966 5.015278 11 12 13 14 15 11 H 0.000000 12 H 1.768684 0.000000 13 C 5.170892 4.951769 0.000000 14 H 5.014770 5.027722 1.098164 0.000000 15 H 6.073088 5.629419 1.099767 1.768478 0.000000 16 H 5.610890 5.589058 1.097914 1.766756 1.768241 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 0.969108 -0.131935 -0.399985 2 6 0 -0.969479 -0.130543 0.398836 3 6 0 -0.687525 1.226657 0.099279 4 6 0 0.688124 1.225976 -0.100071 5 1 0 0.514991 -0.610805 -1.269262 6 1 0 -0.515204 -0.610660 1.267444 7 1 0 -1.397335 2.012763 -0.058956 8 1 0 1.399545 2.009842 0.062948 9 6 0 -2.179897 -0.821401 -0.130203 10 1 0 -1.946107 -1.846987 -0.445953 11 1 0 -2.966410 -0.889391 0.635547 12 1 0 -2.614724 -0.307318 -0.997166 13 6 0 2.179347 -0.821547 0.130868 14 1 0 1.950903 -1.852228 0.433317 15 1 0 2.973820 -0.874811 -0.627726 16 1 0 2.602457 -0.313639 1.007466 --------------------------------------------------------------------- Rotational constants (GHZ): 6.2347361 2.4957833 1.9310834 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 141.0241022468 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.003153 -0.002295 -0.000229 Ang= -0.45 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.832874949505E-01 A.U. after 14 cycles NFock= 13 Conv=0.97D-08 -V/T= 1.0040 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 0.000589108 -0.002290705 -0.001273735 2 6 -0.000745445 -0.002863704 0.001242613 3 6 -0.000848440 0.002962409 -0.001069711 4 6 0.001045700 0.002525322 0.001234028 5 1 -0.000002413 -0.000393446 -0.000004100 6 1 0.000093850 -0.000337914 0.000050034 7 1 -0.000066194 0.000099237 -0.000262363 8 1 -0.000015019 0.000126852 0.000052892 9 6 -0.000045750 0.000045000 0.000210132 10 1 -0.000035611 -0.000014203 0.000018440 11 1 -0.000112000 -0.000015706 -0.000133927 12 1 0.000072934 0.000089546 -0.000012039 13 6 0.000076037 0.000079313 -0.000031209 14 1 -0.000019204 -0.000012134 -0.000070716 15 1 0.000036319 -0.000007830 0.000036572 16 1 -0.000023872 0.000007964 0.000013088 ------------------------------------------------------------------- Cartesian Forces: Max 0.002962409 RMS 0.000885647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.003403380 RMS 0.000648606 Search for a saddle point. Step number 38 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 20 21 26 33 34 35 37 38 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07514 -0.00030 0.00017 0.01173 0.01610 Eigenvalues --- 0.02557 0.03206 0.04583 0.04594 0.04612 Eigenvalues --- 0.04634 0.04866 0.08803 0.09045 0.09092 Eigenvalues --- 0.10174 0.10815 0.10862 0.11415 0.11476 Eigenvalues --- 0.12135 0.12325 0.13189 0.13383 0.16661 Eigenvalues --- 0.18385 0.26016 0.26030 0.26147 0.26152 Eigenvalues --- 0.26375 0.27031 0.27134 0.28056 0.28127 Eigenvalues --- 0.28769 0.34897 0.42593 0.42834 0.52755 Eigenvalues --- 0.61553 1.18836 Eigenvectors required to have negative eigenvalues: D1 D11 D2 D12 D3 1 -0.46785 -0.40496 -0.34856 -0.27211 -0.20576 D13 A10 A7 R4 D21 1 -0.17006 0.16494 0.16356 -0.16089 0.14850 RFO step: Lambda0=5.089067949D-07 Lambda=-2.99384851D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09989318 RMS(Int)= 0.02359925 Iteration 2 RMS(Cart)= 0.03029496 RMS(Int)= 0.00094076 Iteration 3 RMS(Cart)= 0.00098269 RMS(Int)= 0.00001593 Iteration 4 RMS(Cart)= 0.00000086 RMS(Int)= 0.00001592 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68103 0.00291 0.00000 0.01495 0.01495 2.69598 R2 2.06247 0.00018 0.00000 -0.00020 -0.00020 2.06227 R3 2.81693 0.00000 0.00000 0.00032 0.00032 2.81725 R4 2.67996 0.00340 0.00000 0.01574 0.01574 2.69571 R5 2.06263 0.00022 0.00000 -0.00078 -0.00078 2.06185 R6 2.81707 0.00001 0.00000 0.00063 0.00063 2.81770 R7 2.62675 0.00168 0.00000 0.00295 0.00295 2.62971 R8 2.02371 0.00016 0.00000 -0.00053 -0.00053 2.02318 R9 2.02398 0.00009 0.00000 -0.00124 -0.00124 2.02275 R10 2.07542 0.00000 0.00000 -0.00119 -0.00119 2.07423 R11 2.07835 0.00000 0.00000 0.00061 0.00061 2.07896 R12 2.07438 0.00003 0.00000 0.00018 0.00018 2.07456 R13 2.07523 0.00000 0.00000 0.00174 0.00174 2.07697 R14 2.07826 0.00000 0.00000 -0.00149 -0.00149 2.07677 R15 2.07476 0.00001 0.00000 -0.00007 -0.00007 2.07469 A1 2.10124 0.00046 0.00000 0.00587 0.00586 2.10710 A2 2.12740 -0.00030 0.00000 -0.00407 -0.00407 2.12333 A3 2.00255 -0.00016 0.00000 -0.00276 -0.00276 1.99980 A4 2.10169 0.00048 0.00000 0.00624 0.00619 2.10788 A5 2.12937 -0.00056 0.00000 -0.01116 -0.01120 2.11817 A6 2.00039 0.00006 0.00000 0.00019 0.00015 2.00054 A7 1.79936 0.00076 0.00000 -0.00168 -0.00168 1.79769 A8 2.21671 -0.00027 0.00000 0.00242 0.00242 2.21914 A9 2.25898 -0.00045 0.00000 -0.00113 -0.00113 2.25785 A10 1.79958 0.00062 0.00000 -0.00251 -0.00253 1.79705 A11 2.21569 -0.00015 0.00000 0.00395 0.00394 2.21963 A12 2.25903 -0.00042 0.00000 -0.00022 -0.00024 2.25879 A13 1.94116 0.00005 0.00000 0.00570 0.00570 1.94686 A14 1.94144 0.00026 0.00000 -0.00303 -0.00304 1.93840 A15 1.96588 -0.00023 0.00000 -0.00355 -0.00356 1.96232 A16 1.86991 -0.00008 0.00000 0.00058 0.00058 1.87049 A17 1.86982 0.00005 0.00000 0.00267 0.00267 1.87249 A18 1.87084 -0.00005 0.00000 -0.00225 -0.00227 1.86857 A19 1.94269 -0.00007 0.00000 -0.00999 -0.00998 1.93271 A20 1.94257 0.00008 0.00000 0.00824 0.00822 1.95079 A21 1.96405 -0.00003 0.00000 0.00306 0.00303 1.96709 A22 1.87004 -0.00002 0.00000 -0.00231 -0.00229 1.86775 A23 1.86968 0.00005 0.00000 -0.00211 -0.00212 1.86756 A24 1.86998 -0.00001 0.00000 0.00294 0.00289 1.87287 D1 1.05813 -0.00023 0.00000 0.00306 0.00305 1.06118 D2 -2.21611 0.00017 0.00000 0.01194 0.01195 -2.20416 D3 -2.44227 -0.00028 0.00000 -0.00066 -0.00068 -2.44294 D4 0.56668 0.00012 0.00000 0.00822 0.00822 0.57490 D5 2.44535 0.00000 0.00000 -0.27148 -0.27147 2.17388 D6 -1.75299 -0.00002 0.00000 -0.27556 -0.27559 -2.02858 D7 0.34633 0.00000 0.00000 -0.26382 -0.26381 0.08252 D8 -1.03626 0.00007 0.00000 -0.27332 -0.27331 -1.30957 D9 1.04859 0.00006 0.00000 -0.27740 -0.27742 0.77116 D10 -3.13528 0.00008 0.00000 -0.26566 -0.26565 2.88226 D11 1.05715 -0.00017 0.00000 0.00410 0.00412 1.06128 D12 -2.21139 0.00008 0.00000 0.00098 0.00099 -2.21040 D13 -2.44279 -0.00021 0.00000 -0.01163 -0.01164 -2.45443 D14 0.57185 0.00004 0.00000 -0.01476 -0.01478 0.55707 D15 2.43024 -0.00005 0.00000 0.17494 0.17493 2.60516 D16 -1.77003 0.00005 0.00000 0.17744 0.17742 -1.59261 D17 0.33086 0.00002 0.00000 0.16992 0.16991 0.50078 D18 -1.05050 0.00000 0.00000 0.16139 0.16140 -0.88910 D19 1.03242 0.00011 0.00000 0.16389 0.16390 1.19632 D20 3.13331 0.00007 0.00000 0.15636 0.15639 -2.99349 D21 0.37316 0.00072 0.00000 -0.00196 -0.00196 0.37120 D22 -2.63116 0.00027 0.00000 -0.01159 -0.01158 -2.64274 D23 -2.63716 0.00044 0.00000 0.00092 0.00091 -2.63626 D24 0.64171 -0.00001 0.00000 -0.00872 -0.00871 0.63299 Item Value Threshold Converged? Maximum Force 0.003403 0.000450 NO RMS Force 0.000649 0.000300 NO Maximum Displacement 0.374349 0.001800 NO RMS Displacement 0.122393 0.001200 NO Predicted change in Energy=-1.409296D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.992656 -0.102278 -0.348561 2 6 0 -0.984935 -0.153952 0.344820 3 6 0 -0.705969 1.225762 0.113537 4 6 0 0.679790 1.248245 -0.011607 5 1 0 0.595659 -0.556386 -1.258030 6 1 0 -0.576572 -0.667559 1.216548 7 1 0 -1.415713 2.009630 -0.053923 8 1 0 1.369686 2.035711 0.211283 9 6 0 -2.168101 -0.820316 -0.271093 10 1 0 -1.976141 -1.883386 -0.465614 11 1 0 -3.043455 -0.764533 0.392948 12 1 0 -2.457880 -0.361233 -1.225272 13 6 0 2.182614 -0.795591 0.222297 14 1 0 1.886760 -1.728768 0.721939 15 1 0 2.910196 -1.064373 -0.556252 16 1 0 2.711257 -0.186306 0.967040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.096262 0.000000 3 C 2.205120 1.426507 0.000000 4 C 1.426652 2.205562 1.391580 0.000000 5 H 1.091308 2.286779 2.598362 2.194844 0.000000 6 H 2.287266 1.091083 2.195003 2.599445 2.740441 7 H 3.216708 2.241797 1.070620 2.229939 3.475619 8 H 2.242002 3.218181 2.230228 1.070391 3.078468 9 C 3.242216 1.491064 2.544053 3.529414 2.946535 10 H 3.464073 2.151798 3.408160 4.131247 3.000501 11 H 4.156754 2.147703 3.082723 4.251763 4.001525 12 H 3.569577 2.162804 2.716644 3.729393 3.059944 13 C 1.490826 3.234205 3.527266 2.547638 2.183348 14 H 2.142630 3.296801 3.977643 3.295068 2.638503 15 H 2.155394 4.100347 4.332435 3.258766 2.471361 16 H 2.165977 3.748339 3.794713 2.672555 3.092515 6 7 8 9 10 6 H 0.000000 7 H 3.079869 0.000000 8 H 3.479388 2.798117 0.000000 9 C 2.183890 2.936298 4.572254 0.000000 10 H 2.503337 3.954636 5.197313 1.097636 0.000000 11 H 2.602543 3.247340 5.229739 1.100139 1.768649 12 H 3.097683 2.842387 4.739123 1.097810 1.768079 13 C 2.935649 4.570943 2.945716 4.378671 4.353362 14 H 2.727417 5.048159 3.833984 4.272387 4.044279 15 H 3.931645 5.330602 3.545815 5.092149 4.955329 16 H 3.332218 4.785017 2.703395 5.073764 5.186934 11 12 13 14 15 11 H 0.000000 12 H 1.767537 0.000000 13 C 5.228946 4.880400 0.000000 14 H 5.034382 4.953553 1.099087 0.000000 15 H 6.036294 5.455111 1.098980 1.767092 0.000000 16 H 5.812111 5.617545 1.097877 1.766085 1.769462 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 0.971823 -0.134387 -0.401896 2 6 0 -0.966222 -0.141562 0.397006 3 6 0 -0.689023 1.226135 0.101220 4 6 0 0.688199 1.230389 -0.098115 5 1 0 0.523165 -0.616879 -1.271873 6 1 0 -0.515951 -0.627581 1.263899 7 1 0 -1.400429 2.010481 -0.056678 8 1 0 1.395284 2.018473 0.059026 9 6 0 -2.185900 -0.817845 -0.130535 10 1 0 -2.013099 -1.889059 -0.296205 11 1 0 -3.024030 -0.729607 0.576613 12 1 0 -2.522603 -0.390445 -1.084027 13 6 0 2.185028 -0.818522 0.129754 14 1 0 1.908874 -1.730196 0.678006 15 1 0 2.867783 -1.122257 -0.676068 16 1 0 2.757572 -0.188175 0.822711 --------------------------------------------------------------------- Rotational constants (GHZ): 6.2327783 2.4858349 1.9247953 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 140.8971642178 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999952 0.009674 -0.000634 0.001545 Ang= 1.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.833771894555E-01 A.U. after 15 cycles NFock= 14 Conv=0.30D-08 -V/T= 1.0040 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 -0.001249987 0.003181864 0.000439384 2 6 0.001200764 0.003372196 -0.000294981 3 6 0.002443537 -0.003260647 0.000266209 4 6 -0.002333332 -0.003568659 -0.000644846 5 1 -0.000281135 0.000582094 0.000189734 6 1 0.000029913 0.000697330 -0.000008289 7 1 -0.000143181 -0.000342894 0.000189892 8 1 0.000163068 -0.000280658 -0.000048753 9 6 0.000669963 -0.000144235 -0.000198777 10 1 -0.000058812 -0.000037384 -0.000101218 11 1 0.000015826 0.000039865 -0.000014797 12 1 0.000025646 -0.000035863 -0.000039545 13 6 -0.000581949 -0.000383329 0.000072027 14 1 0.000192000 -0.000075183 0.000104006 15 1 0.000040292 0.000163778 0.000062875 16 1 -0.000132614 0.000091725 0.000027080 ------------------------------------------------------------------- Cartesian Forces: Max 0.003568659 RMS 0.001140226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.004239159 RMS 0.001138742 Search for a saddle point. Step number 39 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 38 39 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07514 0.00003 0.00015 0.01173 0.01611 Eigenvalues --- 0.02558 0.03207 0.04583 0.04594 0.04612 Eigenvalues --- 0.04634 0.04866 0.08800 0.09055 0.09099 Eigenvalues --- 0.10179 0.10815 0.10864 0.11414 0.11476 Eigenvalues --- 0.12134 0.12325 0.13191 0.13383 0.16662 Eigenvalues --- 0.18386 0.26016 0.26030 0.26147 0.26152 Eigenvalues --- 0.26377 0.27031 0.27134 0.28056 0.28127 Eigenvalues --- 0.28769 0.34925 0.42595 0.42834 0.52755 Eigenvalues --- 0.61552 1.18905 Eigenvectors required to have negative eigenvalues: D1 D11 D2 D12 D3 1 -0.46848 -0.40544 -0.34885 -0.27236 -0.20568 D13 A10 A7 R4 D21 1 -0.16966 0.16456 0.16370 -0.16100 0.14832 RFO step: Lambda0=1.090348707D-05 Lambda=-2.07081570D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07803913 RMS(Int)= 0.00565463 Iteration 2 RMS(Cart)= 0.00587499 RMS(Int)= 0.00002441 Iteration 3 RMS(Cart)= 0.00002738 RMS(Int)= 0.00001004 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69598 -0.00402 0.00000 -0.01036 -0.01036 2.68562 R2 2.06227 -0.00030 0.00000 -0.00007 -0.00007 2.06220 R3 2.81725 -0.00019 0.00000 -0.00028 -0.00028 2.81697 R4 2.69571 -0.00424 0.00000 -0.01057 -0.01057 2.68514 R5 2.06185 -0.00032 0.00000 0.00006 0.00006 2.06190 R6 2.81770 -0.00029 0.00000 -0.00071 -0.00071 2.81699 R7 2.62971 -0.00419 0.00000 -0.00215 -0.00215 2.62756 R8 2.02318 -0.00019 0.00000 0.00024 0.00024 2.02341 R9 2.02275 -0.00011 0.00000 0.00092 0.00092 2.02366 R10 2.07423 0.00004 0.00000 -0.00025 -0.00025 2.07398 R11 2.07896 -0.00002 0.00000 0.00014 0.00014 2.07911 R12 2.07456 0.00001 0.00000 0.00040 0.00040 2.07496 R13 2.07697 0.00006 0.00000 -0.00122 -0.00122 2.07575 R14 2.07677 -0.00006 0.00000 0.00074 0.00074 2.07751 R15 2.07469 0.00001 0.00000 0.00040 0.00040 2.07508 A1 2.10710 -0.00075 0.00000 -0.00334 -0.00335 2.10375 A2 2.12333 0.00022 0.00000 0.00162 0.00161 2.12494 A3 1.99980 0.00059 0.00000 0.00356 0.00355 2.00335 A4 2.10788 -0.00093 0.00000 -0.00513 -0.00516 2.10273 A5 2.11817 0.00062 0.00000 0.00519 0.00517 2.12334 A6 2.00054 0.00040 0.00000 0.00360 0.00358 2.00412 A7 1.79769 -0.00302 0.00000 0.00047 0.00047 1.79816 A8 2.21914 0.00122 0.00000 -0.00222 -0.00222 2.21691 A9 2.25785 0.00178 0.00000 0.00179 0.00179 2.25963 A10 1.79705 -0.00273 0.00000 0.00206 0.00206 1.79911 A11 2.21963 0.00110 0.00000 -0.00323 -0.00324 2.21640 A12 2.25879 0.00161 0.00000 0.00043 0.00043 2.25922 A13 1.94686 0.00014 0.00000 0.00287 0.00287 1.94973 A14 1.93840 -0.00003 0.00000 0.00007 0.00007 1.93847 A15 1.96232 -0.00003 0.00000 -0.00189 -0.00189 1.96042 A16 1.87049 0.00000 0.00000 0.00066 0.00066 1.87115 A17 1.87249 -0.00009 0.00000 -0.00068 -0.00068 1.87182 A18 1.86857 0.00001 0.00000 -0.00109 -0.00109 1.86748 A19 1.93271 0.00040 0.00000 0.00811 0.00811 1.94082 A20 1.95079 0.00000 0.00000 -0.00434 -0.00435 1.94644 A21 1.96709 -0.00033 0.00000 -0.00400 -0.00402 1.96307 A22 1.86775 -0.00004 0.00000 0.00166 0.00166 1.86941 A23 1.86756 -0.00007 0.00000 0.00108 0.00109 1.86865 A24 1.87287 0.00004 0.00000 -0.00230 -0.00233 1.87055 D1 1.06118 0.00009 0.00000 -0.00920 -0.00919 1.05199 D2 -2.20416 0.00006 0.00000 -0.01492 -0.01491 -2.21907 D3 -2.44294 0.00041 0.00000 -0.00245 -0.00246 -2.44540 D4 0.57490 0.00038 0.00000 -0.00817 -0.00818 0.56673 D5 2.17388 -0.00004 0.00000 0.17591 0.17591 2.34978 D6 -2.02858 0.00017 0.00000 0.18058 0.18056 -1.84802 D7 0.08252 -0.00001 0.00000 0.17156 0.17157 0.25409 D8 -1.30957 0.00000 0.00000 0.18096 0.18096 -1.12861 D9 0.77116 0.00022 0.00000 0.18562 0.18561 0.95678 D10 2.88226 0.00004 0.00000 0.17661 0.17662 3.05888 D11 1.06128 0.00035 0.00000 -0.00424 -0.00422 1.05706 D12 -2.21040 0.00020 0.00000 -0.00379 -0.00377 -2.21417 D13 -2.45443 0.00075 0.00000 0.00814 0.00812 -2.44631 D14 0.55707 0.00060 0.00000 0.00859 0.00857 0.56565 D15 2.60516 -0.00008 0.00000 0.05647 0.05646 2.66162 D16 -1.59261 -0.00001 0.00000 0.05927 0.05926 -1.53335 D17 0.50078 -0.00004 0.00000 0.05664 0.05662 0.55740 D18 -0.88910 0.00003 0.00000 0.06635 0.06636 -0.82274 D19 1.19632 0.00009 0.00000 0.06914 0.06916 1.26547 D20 -2.99349 0.00007 0.00000 0.06651 0.06652 -2.92696 D21 0.37120 0.00013 0.00000 0.00615 0.00615 0.37734 D22 -2.64274 0.00022 0.00000 0.01242 0.01242 -2.63032 D23 -2.63626 0.00035 0.00000 0.00611 0.00611 -2.63014 D24 0.63299 0.00044 0.00000 0.01238 0.01239 0.64538 Item Value Threshold Converged? Maximum Force 0.004239 0.000450 NO RMS Force 0.001139 0.000300 NO Maximum Displacement 0.291947 0.001800 NO RMS Displacement 0.078075 0.001200 NO Predicted change in Energy=-1.204703D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.988251 -0.107242 -0.353456 2 6 0 -0.986201 -0.141368 0.354078 3 6 0 -0.702047 1.227907 0.102418 4 6 0 0.682189 1.241897 -0.028081 5 1 0 0.578050 -0.567150 -1.254063 6 1 0 -0.571509 -0.640488 1.231254 7 1 0 -1.410203 2.011543 -0.073433 8 1 0 1.378248 2.025877 0.190220 9 6 0 -2.167150 -0.819611 -0.252132 10 1 0 -1.998132 -1.897129 -0.374207 11 1 0 -3.059673 -0.699670 0.379920 12 1 0 -2.417883 -0.415234 -1.241708 13 6 0 2.178864 -0.800655 0.215518 14 1 0 1.920940 -1.808720 0.567448 15 1 0 2.975896 -0.913556 -0.533222 16 1 0 2.610211 -0.261733 1.069508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.097673 0.000000 3 C 2.201716 1.420912 0.000000 4 C 1.421169 2.200680 1.390444 0.000000 5 H 1.091272 2.283482 2.588614 2.187814 0.000000 6 H 2.286593 1.091113 2.186827 2.588640 2.739282 7 H 3.212515 2.235525 1.070745 2.229915 3.463625 8 H 2.235593 3.211606 2.229818 1.070877 3.074095 9 C 3.236401 1.490686 2.542551 3.524024 2.933211 10 H 3.481754 2.153393 3.416557 4.142150 3.029802 11 H 4.156261 2.147477 3.057934 4.235290 3.990049 12 H 3.533497 2.161307 2.729594 3.718793 2.999807 13 C 1.490675 3.235969 3.525267 2.543894 2.185590 14 H 2.147789 3.358132 4.039482 3.345956 2.581231 15 H 2.152485 4.133012 4.303158 3.187826 2.527702 16 H 2.163203 3.668856 3.758369 2.680088 3.101925 6 7 8 9 10 6 H 0.000000 7 H 3.072277 0.000000 8 H 3.463351 2.800925 0.000000 9 C 2.185999 2.936041 4.567529 0.000000 10 H 2.488354 3.964069 5.206581 1.097504 0.000000 11 H 2.630444 3.205769 5.211500 1.100215 1.769036 12 H 3.094410 2.875679 4.734981 1.098020 1.767699 13 C 2.936311 4.568737 2.937841 4.371143 4.358592 14 H 2.831555 5.108977 3.891137 4.285152 4.031582 15 H 3.971401 5.292021 3.422881 5.151579 5.072835 16 H 3.208264 4.757923 2.742998 4.988099 5.098593 11 12 13 14 15 11 H 0.000000 12 H 1.767053 0.000000 13 C 5.242089 4.837575 0.000000 14 H 5.106042 4.903083 1.098441 0.000000 15 H 6.108001 5.462886 1.099372 1.767972 0.000000 16 H 5.728429 5.535973 1.098087 1.766444 1.768429 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 0.970080 -0.133081 -0.400908 2 6 0 -0.968526 -0.134757 0.400363 3 6 0 -0.689262 1.225264 0.098127 4 6 0 0.687228 1.226398 -0.098367 5 1 0 0.514886 -0.614417 -1.268081 6 1 0 -0.515178 -0.612741 1.270153 7 1 0 -1.400732 2.008604 -0.065224 8 1 0 1.397159 2.011293 0.065074 9 6 0 -2.180720 -0.821188 -0.130243 10 1 0 -2.023578 -1.902728 -0.230703 11 1 0 -3.041409 -0.678183 0.540009 12 1 0 -2.476175 -0.442056 -1.117468 13 6 0 2.182694 -0.818845 0.129570 14 1 0 1.936377 -1.815259 0.520800 15 1 0 2.942473 -0.957327 -0.652848 16 1 0 2.657214 -0.259930 0.947030 --------------------------------------------------------------------- Rotational constants (GHZ): 6.2421657 2.4915181 1.9294064 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 140.9876579316 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001954 0.001387 -0.000638 Ang= -0.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.832623003891E-01 A.U. after 14 cycles NFock= 13 Conv=0.84D-08 -V/T= 1.0040 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 0.000082364 -0.000349099 -0.000394151 2 6 -0.000132315 -0.000723322 0.000446073 3 6 -0.000276960 0.000786203 -0.000345982 4 6 0.000338749 0.000427346 0.000344294 5 1 0.000034447 -0.000163231 0.000025457 6 1 -0.000010796 -0.000113106 -0.000003629 7 1 -0.000042800 0.000021907 -0.000067389 8 1 0.000007065 0.000027730 -0.000024114 9 6 0.000052563 0.000038176 -0.000048312 10 1 0.000012164 0.000009684 0.000012916 11 1 0.000006736 -0.000005573 0.000013472 12 1 -0.000001689 0.000003386 0.000007379 13 6 -0.000041140 0.000105321 0.000151517 14 1 -0.000052540 -0.000006608 -0.000109189 15 1 -0.000012198 0.000027143 -0.000048290 16 1 0.000036350 -0.000085957 0.000039950 ------------------------------------------------------------------- Cartesian Forces: Max 0.000786203 RMS 0.000222442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000852469 RMS 0.000155323 Search for a saddle point. Step number 40 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 16 19 32 33 37 39 40 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07508 -0.00001 0.00013 0.01172 0.01616 Eigenvalues --- 0.02557 0.03206 0.04584 0.04594 0.04612 Eigenvalues --- 0.04634 0.04866 0.08800 0.09053 0.09095 Eigenvalues --- 0.10174 0.10815 0.10863 0.11415 0.11476 Eigenvalues --- 0.12135 0.12326 0.13197 0.13386 0.16622 Eigenvalues --- 0.18386 0.26016 0.26030 0.26147 0.26152 Eigenvalues --- 0.26379 0.27031 0.27134 0.28056 0.28127 Eigenvalues --- 0.28769 0.34950 0.42594 0.42833 0.52758 Eigenvalues --- 0.61546 1.18904 Eigenvectors required to have negative eigenvalues: D1 D11 D2 D12 D3 1 -0.46808 -0.40494 -0.34843 -0.27193 -0.20575 D13 A10 A7 R4 D21 1 -0.16988 0.16486 0.16366 -0.16135 0.14856 RFO step: Lambda0=3.506549900D-07 Lambda=-1.08342606D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10831692 RMS(Int)= 0.04446942 Iteration 2 RMS(Cart)= 0.05790637 RMS(Int)= 0.00342984 Iteration 3 RMS(Cart)= 0.00355841 RMS(Int)= 0.00001209 Iteration 4 RMS(Cart)= 0.00001006 RMS(Int)= 0.00000890 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000890 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68562 0.00054 0.00000 0.00204 0.00204 2.68766 R2 2.06220 0.00003 0.00000 -0.00029 -0.00029 2.06191 R3 2.81697 -0.00006 0.00000 -0.00037 -0.00037 2.81660 R4 2.68514 0.00085 0.00000 0.00506 0.00506 2.69020 R5 2.06190 0.00004 0.00000 -0.00077 -0.00077 2.06113 R6 2.81699 -0.00007 0.00000 -0.00055 -0.00055 2.81644 R7 2.62756 0.00039 0.00000 0.00361 0.00361 2.63117 R8 2.02341 0.00006 0.00000 -0.00031 -0.00031 2.02310 R9 2.02366 0.00002 0.00000 -0.00066 -0.00066 2.02300 R10 2.07398 -0.00001 0.00000 -0.00096 -0.00096 2.07303 R11 2.07911 0.00000 0.00000 0.00074 0.00074 2.07984 R12 2.07496 -0.00001 0.00000 -0.00002 -0.00002 2.07493 R13 2.07575 -0.00002 0.00000 -0.00160 -0.00160 2.07416 R14 2.07751 0.00002 0.00000 0.00250 0.00250 2.08002 R15 2.07508 0.00000 0.00000 -0.00115 -0.00115 2.07394 A1 2.10375 0.00009 0.00000 0.00471 0.00471 2.10846 A2 2.12494 0.00009 0.00000 -0.00030 -0.00030 2.12464 A3 2.00335 -0.00017 0.00000 -0.00346 -0.00347 1.99988 A4 2.10273 0.00014 0.00000 0.00633 0.00633 2.10905 A5 2.12334 -0.00009 0.00000 -0.00496 -0.00497 2.11838 A6 2.00412 -0.00005 0.00000 0.00133 0.00132 2.00544 A7 1.79816 -0.00008 0.00000 -0.00186 -0.00186 1.79630 A8 2.21691 0.00006 0.00000 0.00009 0.00009 2.21700 A9 2.25963 0.00004 0.00000 0.00162 0.00162 2.26125 A10 1.79911 -0.00006 0.00000 -0.00166 -0.00167 1.79744 A11 2.21640 0.00006 0.00000 0.00130 0.00130 2.21769 A12 2.25922 0.00001 0.00000 0.00107 0.00107 2.26029 A13 1.94973 -0.00002 0.00000 0.00481 0.00481 1.95454 A14 1.93847 -0.00001 0.00000 -0.00321 -0.00321 1.93526 A15 1.96042 0.00001 0.00000 -0.00233 -0.00234 1.95809 A16 1.87115 0.00001 0.00000 0.00053 0.00054 1.87169 A17 1.87182 0.00001 0.00000 0.00180 0.00180 1.87362 A18 1.86748 0.00001 0.00000 -0.00159 -0.00160 1.86588 A19 1.94082 -0.00014 0.00000 0.00554 0.00552 1.94634 A20 1.94644 -0.00009 0.00000 -0.01152 -0.01153 1.93491 A21 1.96307 0.00019 0.00000 0.00292 0.00289 1.96596 A22 1.86941 0.00004 0.00000 0.00055 0.00056 1.86996 A23 1.86865 0.00001 0.00000 0.00510 0.00507 1.87372 A24 1.87055 0.00000 0.00000 -0.00233 -0.00235 1.86820 D1 1.05199 -0.00002 0.00000 -0.00840 -0.00840 1.04359 D2 -2.21907 0.00010 0.00000 -0.00296 -0.00296 -2.22203 D3 -2.44540 -0.00002 0.00000 -0.00587 -0.00587 -2.45127 D4 0.56673 0.00011 0.00000 -0.00043 -0.00043 0.56630 D5 2.34978 0.00007 0.00000 0.34090 0.34092 2.69071 D6 -1.84802 -0.00004 0.00000 0.33761 0.33761 -1.51041 D7 0.25409 0.00003 0.00000 0.32846 0.32845 0.58254 D8 -1.12861 0.00012 0.00000 0.34481 0.34483 -0.78377 D9 0.95678 0.00001 0.00000 0.34153 0.34151 1.29829 D10 3.05888 0.00008 0.00000 0.33237 0.33236 -2.89194 D11 1.05706 -0.00004 0.00000 -0.01622 -0.01623 1.04083 D12 -2.21417 0.00004 0.00000 -0.01723 -0.01723 -2.23141 D13 -2.44631 -0.00003 0.00000 -0.00700 -0.00700 -2.45331 D14 0.56565 0.00006 0.00000 -0.00801 -0.00800 0.55764 D15 2.66162 -0.00002 0.00000 0.15758 0.15759 2.81921 D16 -1.53335 -0.00004 0.00000 0.15931 0.15930 -1.37405 D17 0.55740 -0.00003 0.00000 0.15348 0.15348 0.71088 D18 -0.82274 0.00003 0.00000 0.16739 0.16738 -0.65535 D19 1.26547 0.00001 0.00000 0.16911 0.16910 1.43457 D20 -2.92696 0.00002 0.00000 0.16328 0.16328 -2.76368 D21 0.37734 0.00026 0.00000 0.01469 0.01469 0.39204 D22 -2.63032 0.00012 0.00000 0.00905 0.00905 -2.62127 D23 -2.63014 0.00017 0.00000 0.01591 0.01591 -2.61424 D24 0.64538 0.00003 0.00000 0.01026 0.01026 0.65564 Item Value Threshold Converged? Maximum Force 0.000852 0.000450 NO RMS Force 0.000155 0.000300 YES Maximum Displacement 0.599107 0.001800 NO RMS Displacement 0.155587 0.001200 NO Predicted change in Energy=-9.967169D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.985388 -0.116200 -0.364690 2 6 0 -0.983172 -0.133357 0.368937 3 6 0 -0.698511 1.231602 0.081769 4 6 0 0.687321 1.239005 -0.052661 5 1 0 0.566233 -0.590157 -1.253629 6 1 0 -0.557421 -0.620572 1.246997 7 1 0 -1.406561 2.010758 -0.112441 8 1 0 1.387080 2.023214 0.150762 9 6 0 -2.172714 -0.817014 -0.213202 10 1 0 -2.080624 -1.909291 -0.170119 11 1 0 -3.088235 -0.545028 0.333765 12 1 0 -2.335334 -0.543316 -1.264042 13 6 0 2.177998 -0.807200 0.202521 14 1 0 2.028904 -1.893567 0.250414 15 1 0 3.067559 -0.629005 -0.420746 16 1 0 2.421941 -0.465208 1.216423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.100889 0.000000 3 C 2.202592 1.423590 0.000000 4 C 1.422247 2.202651 1.392356 0.000000 5 H 1.091118 2.289550 2.588758 2.191534 0.000000 6 H 2.287397 1.090703 2.192763 2.587763 2.741651 7 H 3.210764 2.237903 1.070578 2.232380 3.458176 8 H 2.236993 3.211930 2.231837 1.070526 3.078280 9 C 3.238472 1.490396 2.541084 3.526016 2.938670 10 H 3.557171 2.156136 3.440769 4.193696 3.149597 11 H 4.155255 2.145227 2.988428 4.193677 3.984594 12 H 3.466765 2.159404 2.764187 3.712217 2.901963 13 C 1.490479 3.236473 3.527831 2.544443 2.182950 14 H 2.150886 3.490701 4.151375 3.421214 2.469905 15 H 2.145121 4.156644 4.230562 3.048029 2.636634 16 H 2.164580 3.524649 3.728782 2.742958 3.091993 6 7 8 9 10 6 H 0.000000 7 H 3.081072 0.000000 8 H 3.460118 2.806040 0.000000 9 C 2.186308 2.931457 4.568533 0.000000 10 H 2.447277 3.977998 5.252859 1.096998 0.000000 11 H 2.691602 3.091791 5.163119 1.100604 1.769291 12 H 3.077704 2.951626 4.737627 1.098008 1.768455 13 C 2.933986 4.570465 2.939298 4.370539 4.414672 14 H 3.050044 5.213237 3.970270 4.362052 4.131019 15 H 3.990227 5.203956 3.191378 5.247750 5.310907 16 H 2.983566 4.749075 2.898071 4.824774 4.927572 11 12 13 14 15 11 H 0.000000 12 H 1.766310 0.000000 13 C 5.274388 4.752958 0.000000 14 H 5.292506 4.812830 1.097596 0.000000 15 H 6.202430 5.468980 1.100697 1.768722 0.000000 16 H 5.580994 5.365675 1.097480 1.768576 1.767477 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 0.971565 -0.131413 -0.401352 2 6 0 -0.969214 -0.136356 0.403064 3 6 0 -0.691828 1.225095 0.093037 4 6 0 0.688250 1.227439 -0.091451 5 1 0 0.519394 -0.612430 -1.270089 6 1 0 -0.513165 -0.616585 1.269685 7 1 0 -1.404556 2.004363 -0.082742 8 1 0 1.396798 2.011571 0.079203 9 6 0 -2.180676 -0.822103 -0.129283 10 1 0 -2.089726 -1.914182 -0.079337 11 1 0 -3.075160 -0.542543 0.447843 12 1 0 -2.380530 -0.557705 -1.176075 13 6 0 2.182235 -0.820407 0.128831 14 1 0 2.032347 -1.905870 0.192244 15 1 0 3.049103 -0.650441 -0.527817 16 1 0 2.463508 -0.469709 1.130010 --------------------------------------------------------------------- Rotational constants (GHZ): 6.2381049 2.4898123 1.9280076 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 140.9459723655 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.004716 0.002830 -0.000727 Ang= -0.64 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.832646306165E-01 A.U. after 15 cycles NFock= 14 Conv=0.42D-08 -V/T= 1.0040 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 -0.000144792 0.000982958 0.001225272 2 6 0.000262766 0.002089701 -0.001334106 3 6 0.000772957 -0.002398194 0.001027167 4 6 -0.000831052 -0.001172803 -0.001112234 5 1 -0.000312767 0.000412788 0.000070116 6 1 0.000065143 0.000405160 0.000011324 7 1 0.000122534 -0.000061749 0.000183949 8 1 -0.000009872 -0.000087093 0.000102411 9 6 -0.000211785 -0.000063876 0.000264216 10 1 -0.000020917 -0.000046145 -0.000107184 11 1 -0.000038169 -0.000048974 -0.000070139 12 1 0.000016920 0.000043322 -0.000019824 13 6 0.000298354 -0.000186802 -0.000738006 14 1 0.000180853 -0.000071687 0.000269927 15 1 0.000085949 -0.000016308 0.000241213 16 1 -0.000236121 0.000219703 -0.000014103 ------------------------------------------------------------------- Cartesian Forces: Max 0.002398194 RMS 0.000661709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002549290 RMS 0.000466119 Search for a saddle point. Step number 41 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 17 22 23 24 25 26 27 36 37 40 41 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.07462 0.00015 0.00019 0.01237 0.01606 Eigenvalues --- 0.02545 0.03219 0.04583 0.04593 0.04611 Eigenvalues --- 0.04636 0.04849 0.08796 0.09057 0.09088 Eigenvalues --- 0.10146 0.10815 0.10857 0.11418 0.11476 Eigenvalues --- 0.12126 0.12314 0.13179 0.13386 0.16424 Eigenvalues --- 0.18459 0.26016 0.26030 0.26147 0.26152 Eigenvalues --- 0.26388 0.27033 0.27132 0.28056 0.28127 Eigenvalues --- 0.28776 0.35287 0.42602 0.42825 0.52810 Eigenvalues --- 0.61432 1.18231 Eigenvectors required to have negative eigenvalues: D1 D11 D2 D12 D3 1 0.44863 0.39007 0.38209 0.30453 0.20933 D13 R4 A10 A7 D21 1 0.17437 0.16578 -0.16209 -0.15476 -0.14819 RFO step: Lambda0=5.933858825D-06 Lambda=-8.60853159D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05478860 RMS(Int)= 0.00286786 Iteration 2 RMS(Cart)= 0.00297354 RMS(Int)= 0.00000721 Iteration 3 RMS(Cart)= 0.00000695 RMS(Int)= 0.00000443 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000443 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68766 -0.00154 0.00000 -0.00230 -0.00230 2.68536 R2 2.06191 -0.00012 0.00000 -0.00001 -0.00001 2.06190 R3 2.81660 0.00020 0.00000 0.00025 0.00025 2.81685 R4 2.69020 -0.00255 0.00000 -0.00470 -0.00470 2.68550 R5 2.06113 -0.00015 0.00000 0.00067 0.00067 2.06180 R6 2.81644 0.00023 0.00000 0.00041 0.00041 2.81685 R7 2.63117 -0.00097 0.00000 -0.00273 -0.00273 2.62844 R8 2.02310 -0.00016 0.00000 0.00032 0.00032 2.02342 R9 2.02300 -0.00005 0.00000 0.00050 0.00050 2.02350 R10 2.07303 0.00004 0.00000 0.00080 0.00080 2.07383 R11 2.07984 -0.00002 0.00000 -0.00067 -0.00067 2.07917 R12 2.07493 0.00003 0.00000 0.00008 0.00008 2.07501 R13 2.07416 0.00006 0.00000 -0.00009 -0.00009 2.07407 R14 2.08002 -0.00007 0.00000 -0.00098 -0.00098 2.07904 R15 2.07394 0.00000 0.00000 0.00103 0.00103 2.07496 A1 2.10846 -0.00031 0.00000 -0.00421 -0.00421 2.10426 A2 2.12464 -0.00035 0.00000 -0.00171 -0.00171 2.12292 A3 1.99988 0.00063 0.00000 0.00462 0.00461 2.00449 A4 2.10905 -0.00047 0.00000 -0.00464 -0.00464 2.10441 A5 2.11838 0.00024 0.00000 0.00415 0.00415 2.12253 A6 2.00544 0.00022 0.00000 -0.00078 -0.00078 2.00466 A7 1.79630 0.00042 0.00000 0.00189 0.00189 1.79819 A8 2.21700 -0.00026 0.00000 -0.00056 -0.00056 2.21644 A9 2.26125 -0.00020 0.00000 -0.00142 -0.00142 2.25983 A10 1.79744 0.00031 0.00000 0.00110 0.00109 1.79853 A11 2.21769 -0.00026 0.00000 -0.00119 -0.00120 2.21649 A12 2.26029 -0.00009 0.00000 -0.00072 -0.00072 2.25956 A13 1.95454 0.00010 0.00000 -0.00384 -0.00384 1.95070 A14 1.93526 0.00014 0.00000 0.00297 0.00297 1.93823 A15 1.95809 -0.00012 0.00000 0.00158 0.00158 1.95966 A16 1.87169 -0.00005 0.00000 -0.00043 -0.00043 1.87126 A17 1.87362 -0.00004 0.00000 -0.00155 -0.00156 1.87206 A18 1.86588 -0.00004 0.00000 0.00129 0.00128 1.86716 A19 1.94634 0.00049 0.00000 0.00307 0.00306 1.94941 A20 1.93491 0.00036 0.00000 0.00398 0.00398 1.93889 A21 1.96596 -0.00069 0.00000 -0.00555 -0.00555 1.96042 A22 1.86996 -0.00013 0.00000 0.00097 0.00096 1.87092 A23 1.87372 -0.00003 0.00000 -0.00186 -0.00186 1.87185 A24 1.86820 0.00000 0.00000 -0.00062 -0.00062 1.86758 D1 1.04359 0.00000 0.00000 0.00634 0.00633 1.04992 D2 -2.22203 -0.00035 0.00000 -0.00012 -0.00013 -2.22215 D3 -2.45127 0.00003 0.00000 0.00281 0.00282 -2.44845 D4 0.56630 -0.00032 0.00000 -0.00365 -0.00364 0.56266 D5 2.69071 -0.00014 0.00000 -0.03916 -0.03917 2.65154 D6 -1.51041 0.00025 0.00000 -0.03326 -0.03325 -1.54366 D7 0.58254 0.00004 0.00000 -0.03504 -0.03504 0.54750 D8 -0.78377 -0.00027 0.00000 -0.04407 -0.04408 -0.82786 D9 1.29829 0.00012 0.00000 -0.03817 -0.03816 1.26013 D10 -2.89194 -0.00010 0.00000 -0.03995 -0.03995 -2.93190 D11 1.04083 0.00008 0.00000 0.01008 0.01008 1.05090 D12 -2.23141 -0.00016 0.00000 0.00936 0.00936 -2.22205 D13 -2.45331 0.00009 0.00000 0.00564 0.00565 -2.44766 D14 0.55764 -0.00016 0.00000 0.00493 0.00493 0.56257 D15 2.81921 -0.00002 0.00000 -0.12441 -0.12440 2.69481 D16 -1.37405 0.00008 0.00000 -0.12550 -0.12550 -1.49954 D17 0.71088 0.00005 0.00000 -0.12077 -0.12077 0.59011 D18 -0.65535 -0.00015 0.00000 -0.12941 -0.12941 -0.78476 D19 1.43457 -0.00005 0.00000 -0.13050 -0.13050 1.30407 D20 -2.76368 -0.00008 0.00000 -0.12577 -0.12577 -2.88946 D21 0.39204 -0.00074 0.00000 -0.01050 -0.01050 0.38154 D22 -2.62127 -0.00036 0.00000 -0.00377 -0.00377 -2.62504 D23 -2.61424 -0.00048 0.00000 -0.00986 -0.00986 -2.62410 D24 0.65564 -0.00011 0.00000 -0.00313 -0.00313 0.65251 Item Value Threshold Converged? Maximum Force 0.002549 0.000450 NO RMS Force 0.000466 0.000300 NO Maximum Displacement 0.212606 0.001800 NO RMS Displacement 0.054807 0.001200 NO Predicted change in Energy=-4.459092D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.984958 -0.123652 -0.361581 2 6 0 -0.985039 -0.127793 0.362452 3 6 0 -0.693890 1.232616 0.072531 4 6 0 0.690157 1.234559 -0.065463 5 1 0 0.565419 -0.601967 -1.247993 6 1 0 -0.564991 -0.608898 1.247045 7 1 0 -1.398541 2.014976 -0.122089 8 1 0 1.392708 2.018139 0.132073 9 6 0 -2.174462 -0.813212 -0.218414 10 1 0 -2.027497 -1.898852 -0.282625 11 1 0 -3.069610 -0.641671 0.397893 12 1 0 -2.408237 -0.455671 -1.229959 13 6 0 2.176585 -0.808731 0.215148 14 1 0 2.014545 -1.889704 0.314436 15 1 0 3.061095 -0.669797 -0.424177 16 1 0 2.436651 -0.425676 1.210783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.098840 0.000000 3 C 2.201465 1.421104 0.000000 4 C 1.421032 2.201226 1.390911 0.000000 5 H 1.091112 2.285235 2.587536 2.187868 0.000000 6 H 2.285931 1.091057 2.187983 2.587741 2.739177 7 H 3.211254 2.235447 1.070746 2.230452 3.460230 8 H 2.235447 3.211197 2.230355 1.070793 3.074728 9 C 3.236962 1.490615 2.542077 3.524600 2.934554 10 H 3.497493 2.153948 3.422095 4.153441 3.055661 11 H 4.157483 2.147269 3.043495 4.227386 3.990484 12 H 3.518250 2.160733 2.736015 3.716580 2.977307 13 C 1.490612 3.237475 3.525205 2.542292 2.186181 14 H 2.153134 3.479101 4.140414 3.414579 2.489863 15 H 2.147682 4.157374 4.238609 3.062123 2.629006 16 H 2.161240 3.537847 3.721000 2.726798 3.094861 6 7 8 9 10 6 H 0.000000 7 H 3.074743 0.000000 8 H 3.460790 2.802799 0.000000 9 C 2.186255 2.934277 4.567723 0.000000 10 H 2.478467 3.967292 5.216570 1.097422 0.000000 11 H 2.644854 3.181294 5.201686 1.100251 1.769069 12 H 3.091372 2.889803 4.735193 1.098048 1.767817 13 C 2.936151 4.568214 2.934717 4.372597 4.371550 14 H 3.027248 5.204444 3.961209 4.357814 4.085912 15 H 3.993143 5.214174 3.212153 5.241561 5.236830 16 H 3.007447 4.737301 2.868042 4.843052 4.932457 11 12 13 14 15 11 H 0.000000 12 H 1.766894 0.000000 13 C 5.252035 4.820122 0.000000 14 H 5.235761 4.899246 1.097550 0.000000 15 H 6.185640 5.532515 1.100181 1.768895 0.000000 16 H 5.570131 5.425040 1.098022 1.767764 1.767093 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 0.969748 -0.134441 -0.400838 2 6 0 -0.969736 -0.134552 0.401365 3 6 0 -0.689017 1.224798 0.096569 4 6 0 0.688409 1.224839 -0.096639 5 1 0 0.514624 -0.614506 -1.268550 6 1 0 -0.515157 -0.613908 1.269686 7 1 0 -1.400083 2.007459 -0.071725 8 1 0 1.399096 2.008122 0.070659 9 6 0 -2.182128 -0.820087 -0.129746 10 1 0 -2.038958 -1.906049 -0.197010 11 1 0 -3.051750 -0.645996 0.521408 12 1 0 -2.455784 -0.464822 -1.132047 13 6 0 2.182774 -0.819411 0.129547 14 1 0 2.023727 -1.899948 0.237989 15 1 0 3.041164 -0.683075 -0.544973 16 1 0 2.482822 -0.434153 1.113011 --------------------------------------------------------------------- Rotational constants (GHZ): 6.2504115 2.4893009 1.9288343 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 140.9776850323 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001570 -0.000989 -0.000084 Ang= -0.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.832225557224E-01 A.U. after 14 cycles NFock= 13 Conv=0.42D-08 -V/T= 1.0040 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 0.000047414 -0.000312668 -0.000050779 2 6 -0.000056636 -0.000331219 0.000053189 3 6 -0.000210807 0.000275627 -0.000146054 4 6 0.000205668 0.000371350 0.000117803 5 1 0.000045286 -0.000073229 -0.000009249 6 1 -0.000012178 -0.000037043 0.000015069 7 1 0.000009299 0.000043384 0.000031076 8 1 -0.000005147 0.000022295 -0.000013595 9 6 -0.000001390 0.000009121 -0.000028102 10 1 0.000002531 0.000006221 0.000005506 11 1 0.000008409 0.000000916 0.000024359 12 1 -0.000018885 0.000008195 0.000011358 13 6 -0.000005710 0.000016473 0.000039890 14 1 -0.000013367 0.000010075 -0.000015683 15 1 -0.000010348 0.000003666 -0.000028831 16 1 0.000015860 -0.000013164 -0.000005958 ------------------------------------------------------------------- Cartesian Forces: Max 0.000371350 RMS 0.000109263 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000383672 RMS 0.000080960 Search for a saddle point. Step number 42 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 17 20 21 22 23 24 25 26 27 36 37 41 42 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.07314 0.00009 0.00019 0.01232 0.01596 Eigenvalues --- 0.02544 0.03208 0.04584 0.04594 0.04611 Eigenvalues --- 0.04636 0.04861 0.08794 0.09055 0.09087 Eigenvalues --- 0.10138 0.10816 0.10857 0.11417 0.11477 Eigenvalues --- 0.12129 0.12316 0.13186 0.13390 0.16389 Eigenvalues --- 0.18483 0.26016 0.26029 0.26147 0.26152 Eigenvalues --- 0.26385 0.27033 0.27132 0.28056 0.28127 Eigenvalues --- 0.28780 0.35318 0.42603 0.42823 0.52820 Eigenvalues --- 0.61415 1.18162 Eigenvectors required to have negative eigenvalues: D1 D11 D2 D12 D3 1 0.45004 0.38896 0.38587 0.29751 0.21221 D13 R4 A10 A7 D21 1 0.17462 0.16497 -0.16139 -0.15296 -0.15034 RFO step: Lambda0=2.349946784D-08 Lambda=-8.76924107D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04234989 RMS(Int)= 0.00187282 Iteration 2 RMS(Cart)= 0.00194218 RMS(Int)= 0.00000274 Iteration 3 RMS(Cart)= 0.00000300 RMS(Int)= 0.00000119 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000119 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68536 0.00038 0.00000 0.00186 0.00186 2.68722 R2 2.06190 0.00002 0.00000 -0.00001 -0.00001 2.06189 R3 2.81685 -0.00002 0.00000 0.00002 0.00002 2.81687 R4 2.68550 0.00036 0.00000 0.00124 0.00124 2.68674 R5 2.06180 0.00002 0.00000 0.00023 0.00023 2.06203 R6 2.81685 -0.00001 0.00000 0.00002 0.00002 2.81687 R7 2.62844 0.00027 0.00000 0.00031 0.00031 2.62875 R8 2.02342 0.00002 0.00000 0.00005 0.00005 2.02346 R9 2.02350 0.00001 0.00000 -0.00015 -0.00015 2.02335 R10 2.07383 -0.00001 0.00000 0.00056 0.00056 2.07439 R11 2.07917 0.00001 0.00000 -0.00014 -0.00014 2.07904 R12 2.07501 0.00000 0.00000 -0.00037 -0.00037 2.07464 R13 2.07407 -0.00001 0.00000 -0.00003 -0.00003 2.07404 R14 2.07904 0.00001 0.00000 0.00010 0.00010 2.07914 R15 2.07496 -0.00001 0.00000 -0.00014 -0.00014 2.07482 A1 2.10426 0.00009 0.00000 0.00119 0.00119 2.10544 A2 2.12292 -0.00001 0.00000 -0.00035 -0.00035 2.12257 A3 2.00449 -0.00008 0.00000 -0.00106 -0.00106 2.00343 A4 2.10441 0.00006 0.00000 0.00111 0.00111 2.10552 A5 2.12253 -0.00004 0.00000 0.00084 0.00084 2.12337 A6 2.00466 -0.00003 0.00000 -0.00208 -0.00208 2.00258 A7 1.79819 0.00007 0.00000 0.00051 0.00051 1.79870 A8 2.21644 -0.00001 0.00000 0.00048 0.00047 2.21692 A9 2.25983 -0.00005 0.00000 -0.00061 -0.00061 2.25922 A10 1.79853 0.00005 0.00000 -0.00036 -0.00036 1.79817 A11 2.21649 -0.00002 0.00000 0.00050 0.00050 2.21699 A12 2.25956 -0.00004 0.00000 -0.00001 -0.00001 2.25955 A13 1.95070 0.00000 0.00000 -0.00370 -0.00370 1.94699 A14 1.93823 -0.00004 0.00000 0.00061 0.00061 1.93884 A15 1.95966 0.00002 0.00000 0.00288 0.00287 1.96254 A16 1.87126 0.00001 0.00000 -0.00084 -0.00084 1.87042 A17 1.87206 0.00001 0.00000 -0.00033 -0.00033 1.87173 A18 1.86716 0.00000 0.00000 0.00140 0.00140 1.86856 A19 1.94941 -0.00003 0.00000 -0.00028 -0.00028 1.94913 A20 1.93889 -0.00004 0.00000 -0.00046 -0.00046 1.93843 A21 1.96042 0.00005 0.00000 0.00052 0.00052 1.96093 A22 1.87092 0.00002 0.00000 0.00000 0.00000 1.87092 A23 1.87185 0.00000 0.00000 0.00010 0.00010 1.87195 A24 1.86758 0.00001 0.00000 0.00014 0.00014 1.86773 D1 1.04992 0.00001 0.00000 0.00104 0.00104 1.05096 D2 -2.22215 0.00000 0.00000 0.00194 0.00194 -2.22022 D3 -2.44845 -0.00002 0.00000 0.00007 0.00007 -2.44838 D4 0.56266 -0.00003 0.00000 0.00097 0.00097 0.56362 D5 2.65154 0.00001 0.00000 0.00397 0.00397 2.65551 D6 -1.54366 -0.00002 0.00000 0.00346 0.00346 -1.54020 D7 0.54750 -0.00001 0.00000 0.00368 0.00368 0.55118 D8 -0.82786 0.00001 0.00000 0.00347 0.00347 -0.82438 D9 1.26013 -0.00001 0.00000 0.00297 0.00297 1.26310 D10 -2.93190 0.00000 0.00000 0.00318 0.00319 -2.92871 D11 1.05090 -0.00003 0.00000 -0.00092 -0.00092 1.04998 D12 -2.22205 0.00000 0.00000 0.00186 0.00187 -2.22018 D13 -2.44766 -0.00006 0.00000 -0.00176 -0.00177 -2.44943 D14 0.56257 -0.00003 0.00000 0.00102 0.00102 0.56359 D15 2.69481 0.00001 0.00000 -0.10343 -0.10344 2.59137 D16 -1.49954 -0.00001 0.00000 -0.10656 -0.10656 -1.60611 D17 0.59011 -0.00001 0.00000 -0.10240 -0.10240 0.48772 D18 -0.78476 0.00000 0.00000 -0.10366 -0.10366 -0.88842 D19 1.30407 -0.00002 0.00000 -0.10679 -0.10679 1.19728 D20 -2.88946 -0.00002 0.00000 -0.10263 -0.10262 -2.99208 D21 0.38154 -0.00002 0.00000 -0.00145 -0.00145 0.38009 D22 -2.62504 -0.00001 0.00000 -0.00243 -0.00243 -2.62747 D23 -2.62410 -0.00005 0.00000 -0.00445 -0.00445 -2.62855 D24 0.65251 -0.00005 0.00000 -0.00543 -0.00543 0.64708 Item Value Threshold Converged? Maximum Force 0.000384 0.000450 YES RMS Force 0.000081 0.000300 YES Maximum Displacement 0.160909 0.001800 NO RMS Displacement 0.042354 0.001200 NO Predicted change in Energy=-4.658156D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.986344 -0.129535 -0.359532 2 6 0 -0.986371 -0.121917 0.357922 3 6 0 -0.690521 1.235712 0.056719 4 6 0 0.694034 1.233298 -0.077802 5 1 0 0.569151 -0.616638 -1.242252 6 1 0 -0.569804 -0.597744 1.247156 7 1 0 -1.392176 2.019167 -0.144346 8 1 0 1.397642 2.017545 0.112768 9 6 0 -2.177118 -0.809496 -0.217680 10 1 0 -1.990793 -1.880823 -0.367774 11 1 0 -3.046507 -0.721621 0.450776 12 1 0 -2.473797 -0.391633 -1.188583 13 6 0 2.174925 -0.811250 0.227404 14 1 0 2.011401 -1.891322 0.333632 15 1 0 3.062007 -0.677676 -0.409586 16 1 0 2.431434 -0.421398 1.221236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.099143 0.000000 3 C 2.202053 1.421762 0.000000 4 C 1.422016 2.202322 1.391077 0.000000 5 H 1.091106 2.285816 2.589459 2.189476 0.000000 6 H 2.285228 1.091181 2.189355 2.589501 2.737650 7 H 3.212566 2.236334 1.070770 2.230313 3.464054 8 H 2.236557 3.212618 2.230433 1.070712 3.075938 9 C 3.238821 1.490625 2.543255 3.526484 2.937505 10 H 3.454044 2.151570 3.403483 4.121909 2.985998 11 H 4.155845 2.147656 3.088220 4.253557 3.993788 12 H 3.567715 2.162606 2.716451 3.729530 3.051727 13 C 1.490622 3.238210 3.525615 2.542904 2.185468 14 H 2.152932 3.481095 4.141908 3.415843 2.487632 15 H 2.147403 4.157800 4.237919 3.060914 2.628952 16 H 2.161551 3.537852 3.721387 2.728384 3.094348 6 7 8 9 10 6 H 0.000000 7 H 3.075841 0.000000 8 H 3.463730 2.801642 0.000000 9 C 2.184958 2.936469 4.569494 0.000000 10 H 2.504696 3.951985 5.187455 1.097719 0.000000 11 H 2.604538 3.256209 5.231419 1.100178 1.768702 12 H 3.098467 2.841178 4.741909 1.097853 1.767684 13 C 2.935816 4.568771 2.935880 4.374743 4.341823 14 H 3.028282 5.206220 3.962918 4.360961 4.063205 15 H 3.992648 5.213738 3.210480 5.244295 5.194236 16 H 3.006527 4.737212 2.871563 4.843538 4.920464 11 12 13 14 15 11 H 0.000000 12 H 1.767594 0.000000 13 C 5.226976 4.877675 0.000000 14 H 5.192721 4.968220 1.097534 0.000000 15 H 6.168962 5.597658 1.100233 1.768921 0.000000 16 H 5.539998 5.465291 1.097946 1.767751 1.767168 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 0.970171 -0.135005 -0.400771 2 6 0 -0.970252 -0.134653 0.399954 3 6 0 -0.688332 1.225482 0.096703 4 6 0 0.689251 1.225393 -0.096583 5 1 0 0.516123 -0.615855 -1.268606 6 1 0 -0.515947 -0.616757 1.267052 7 1 0 -1.398396 2.009760 -0.068423 8 1 0 1.399834 2.008852 0.069813 9 6 0 -2.183968 -0.819016 -0.129672 10 1 0 -2.003521 -1.889007 -0.295639 11 1 0 -3.024198 -0.736994 0.575792 12 1 0 -2.521931 -0.394148 -1.083899 13 6 0 2.183066 -0.819985 0.129930 14 1 0 2.024886 -1.900980 0.234856 15 1 0 3.042172 -0.680785 -0.543177 16 1 0 2.481363 -0.437373 1.114872 --------------------------------------------------------------------- Rotational constants (GHZ): 6.2479270 2.4875828 1.9273063 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 140.9557596326 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002670 -0.000587 -0.000228 Ang= -0.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.832220604498E-01 A.U. after 14 cycles NFock= 13 Conv=0.32D-08 -V/T= 1.0040 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 -0.000085959 0.000436725 0.000046589 2 6 0.000069435 0.000328932 -0.000035989 3 6 0.000151614 -0.000324086 0.000073232 4 6 -0.000126435 -0.000548069 -0.000065553 5 1 -0.000032148 0.000114424 -0.000000320 6 1 0.000046048 0.000084351 -0.000008890 7 1 -0.000024131 -0.000054549 -0.000025606 8 1 0.000020586 -0.000045725 0.000003528 9 6 0.000022267 -0.000001273 0.000062243 10 1 -0.000008259 -0.000009746 -0.000017105 11 1 -0.000020135 -0.000005845 -0.000039681 12 1 0.000021825 0.000009266 -0.000015912 13 6 -0.000044797 0.000001775 0.000010092 14 1 0.000011419 -0.000006852 0.000010202 15 1 -0.000004226 0.000004537 -0.000000627 16 1 0.000002896 0.000016134 0.000003797 ------------------------------------------------------------------- Cartesian Forces: Max 0.000548069 RMS 0.000129840 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000588384 RMS 0.000109318 Search for a saddle point. Step number 43 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 15 16 17 20 21 22 23 24 25 26 27 33 36 37 41 42 43 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.07304 0.00016 0.00018 0.01238 0.01587 Eigenvalues --- 0.02545 0.03204 0.04584 0.04594 0.04611 Eigenvalues --- 0.04637 0.04861 0.08799 0.09056 0.09089 Eigenvalues --- 0.10137 0.10816 0.10856 0.11417 0.11476 Eigenvalues --- 0.12128 0.12317 0.13183 0.13389 0.16355 Eigenvalues --- 0.18495 0.26016 0.26029 0.26147 0.26152 Eigenvalues --- 0.26383 0.27033 0.27132 0.28056 0.28127 Eigenvalues --- 0.28781 0.35313 0.42604 0.42821 0.52822 Eigenvalues --- 0.61408 1.18162 Eigenvectors required to have negative eigenvalues: D1 D11 D2 D12 D3 1 0.45102 0.38980 0.38552 0.29536 0.21263 D13 R4 A10 A7 D21 1 0.17579 0.16461 -0.16201 -0.15298 -0.14999 RFO step: Lambda0=4.714250448D-08 Lambda=-4.32898812D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01860707 RMS(Int)= 0.00029484 Iteration 2 RMS(Cart)= 0.00030697 RMS(Int)= 0.00000025 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68722 -0.00059 0.00000 -0.00125 -0.00125 2.68597 R2 2.06189 -0.00004 0.00000 0.00007 0.00007 2.06196 R3 2.81687 -0.00003 0.00000 -0.00002 -0.00002 2.81685 R4 2.68674 -0.00043 0.00000 -0.00067 -0.00067 2.68607 R5 2.06203 -0.00003 0.00000 -0.00009 -0.00009 2.06195 R6 2.81687 0.00000 0.00000 -0.00003 -0.00003 2.81684 R7 2.62875 -0.00026 0.00000 -0.00019 -0.00019 2.62857 R8 2.02346 -0.00002 0.00000 -0.00004 -0.00004 2.02342 R9 2.02335 -0.00002 0.00000 0.00009 0.00009 2.02344 R10 2.07439 0.00001 0.00000 -0.00022 -0.00022 2.07417 R11 2.07904 -0.00001 0.00000 0.00001 0.00001 2.07905 R12 2.07464 0.00001 0.00000 0.00021 0.00021 2.07486 R13 2.07404 0.00001 0.00000 0.00012 0.00012 2.07416 R14 2.07914 0.00000 0.00000 -0.00008 -0.00008 2.07906 R15 2.07482 0.00001 0.00000 0.00003 0.00003 2.07485 A1 2.10544 -0.00012 0.00000 -0.00079 -0.00079 2.10465 A2 2.12257 0.00001 0.00000 0.00049 0.00049 2.12306 A3 2.00343 0.00011 0.00000 0.00031 0.00031 2.00374 A4 2.10552 -0.00011 0.00000 -0.00090 -0.00090 2.10462 A5 2.12337 0.00002 0.00000 -0.00031 -0.00031 2.12306 A6 2.00258 0.00010 0.00000 0.00119 0.00119 2.00377 A7 1.79870 -0.00016 0.00000 -0.00043 -0.00043 1.79828 A8 2.21692 0.00004 0.00000 -0.00017 -0.00017 2.21674 A9 2.25922 0.00012 0.00000 0.00046 0.00046 2.25967 A10 1.79817 -0.00013 0.00000 0.00021 0.00021 1.79838 A11 2.21699 0.00003 0.00000 -0.00030 -0.00030 2.21668 A12 2.25955 0.00010 0.00000 0.00006 0.00006 2.25961 A13 1.94699 0.00002 0.00000 0.00161 0.00161 1.94861 A14 1.93884 0.00007 0.00000 0.00001 0.00001 1.93885 A15 1.96254 -0.00005 0.00000 -0.00139 -0.00139 1.96115 A16 1.87042 -0.00002 0.00000 0.00037 0.00037 1.87079 A17 1.87173 -0.00001 0.00000 0.00005 0.00005 1.87179 A18 1.86856 -0.00001 0.00000 -0.00066 -0.00066 1.86790 A19 1.94913 0.00003 0.00000 -0.00048 -0.00048 1.94864 A20 1.93843 -0.00001 0.00000 0.00039 0.00039 1.93882 A21 1.96093 -0.00002 0.00000 0.00020 0.00020 1.96114 A22 1.87092 0.00000 0.00000 -0.00014 -0.00014 1.87078 A23 1.87195 0.00000 0.00000 -0.00014 -0.00014 1.87181 A24 1.86773 0.00000 0.00000 0.00016 0.00016 1.86789 D1 1.05096 -0.00002 0.00000 -0.00040 -0.00040 1.05056 D2 -2.22022 0.00002 0.00000 -0.00065 -0.00065 -2.22087 D3 -2.44838 0.00001 0.00000 -0.00030 -0.00030 -2.44868 D4 0.56362 0.00005 0.00000 -0.00055 -0.00055 0.56307 D5 2.65551 0.00000 0.00000 -0.02107 -0.02107 2.63444 D6 -1.54020 0.00001 0.00000 -0.02131 -0.02131 -1.56151 D7 0.55118 0.00000 0.00000 -0.02069 -0.02069 0.53049 D8 -0.82438 -0.00001 0.00000 -0.02119 -0.02119 -0.84557 D9 1.26310 -0.00001 0.00000 -0.02143 -0.02143 1.24167 D10 -2.92871 -0.00002 0.00000 -0.02081 -0.02081 -2.94952 D11 1.04998 0.00001 0.00000 0.00053 0.00053 1.05051 D12 -2.22018 0.00001 0.00000 -0.00057 -0.00057 -2.22076 D13 -2.44943 0.00005 0.00000 0.00071 0.00071 -2.44872 D14 0.56359 0.00006 0.00000 -0.00040 -0.00040 0.56319 D15 2.59137 -0.00002 0.00000 0.04170 0.04170 2.63308 D16 -1.60611 0.00002 0.00000 0.04325 0.04325 -1.56286 D17 0.48772 0.00001 0.00000 0.04146 0.04146 0.52918 D18 -0.88842 -0.00001 0.00000 0.04149 0.04149 -0.84694 D19 1.19728 0.00002 0.00000 0.04303 0.04303 1.24032 D20 -2.99208 0.00002 0.00000 0.04125 0.04125 -2.95083 D21 0.38009 0.00008 0.00000 0.00077 0.00077 0.38086 D22 -2.62747 0.00005 0.00000 0.00107 0.00107 -2.62640 D23 -2.62855 0.00009 0.00000 0.00198 0.00198 -2.62656 D24 0.64708 0.00005 0.00000 0.00228 0.00228 0.64937 Item Value Threshold Converged? Maximum Force 0.000588 0.000450 NO RMS Force 0.000109 0.000300 YES Maximum Displacement 0.058123 0.001800 NO RMS Displacement 0.018610 0.001200 NO Predicted change in Energy=-2.170096D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.985841 -0.125793 -0.359613 2 6 0 -0.985880 -0.125116 0.359455 3 6 0 -0.692602 1.234212 0.065155 4 6 0 0.691803 1.234304 -0.069911 5 1 0 0.568319 -0.607695 -1.245071 6 1 0 -0.568021 -0.603779 1.246500 7 1 0 -1.395809 2.017127 -0.132449 8 1 0 1.394615 2.018212 0.125198 9 6 0 -2.175323 -0.811664 -0.220020 10 1 0 -2.003646 -1.889424 -0.337017 11 1 0 -3.056457 -0.691227 0.427674 12 1 0 -2.446009 -0.416048 -1.207819 13 6 0 2.175635 -0.809724 0.222241 14 1 0 2.005088 -1.887402 0.341591 15 1 0 3.057065 -0.689792 -0.425150 16 1 0 2.445231 -0.411523 1.209296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.098748 0.000000 3 C 2.201638 1.421407 0.000000 4 C 1.421354 2.201590 1.390978 0.000000 5 H 1.091141 2.285371 2.588288 2.188426 0.000000 6 H 2.285291 1.091134 2.188450 2.588174 2.738469 7 H 3.211847 2.235893 1.070748 2.230436 3.461996 8 H 2.235820 3.211774 2.230411 1.070759 3.075026 9 C 3.237725 1.490608 2.542714 3.525468 2.935968 10 H 3.471014 2.152603 3.411405 4.134545 3.013701 11 H 4.156887 2.147656 3.070268 4.243196 3.993001 12 H 3.547012 2.161704 2.723648 3.723487 3.020644 13 C 1.490612 3.237699 3.525498 2.542668 2.185699 14 H 2.152631 3.471578 4.135024 3.411612 2.493882 15 H 2.147641 4.156906 4.242899 3.069659 2.621615 16 H 2.161698 3.546376 3.723372 2.723899 3.095997 6 7 8 9 10 6 H 0.000000 7 H 3.075042 0.000000 8 H 3.461806 2.802293 0.000000 9 C 2.185707 2.935535 4.568569 0.000000 10 H 2.494279 3.958845 5.199177 1.097601 0.000000 11 H 2.621152 3.225937 5.219635 1.100186 1.768853 12 H 3.096089 2.860014 4.738454 1.097967 1.767716 13 C 2.935842 4.568599 2.935410 4.373377 4.352575 14 H 3.014537 5.199630 3.958955 4.352982 4.065766 15 H 3.992876 5.219307 3.224889 5.237825 5.201699 16 H 3.019608 4.738376 2.860538 4.853100 4.936373 11 12 13 14 15 11 H 0.000000 12 H 1.767260 0.000000 13 C 5.237464 4.853828 0.000000 14 H 5.201680 4.937390 1.097598 0.000000 15 H 6.172719 5.565189 1.100190 1.768846 0.000000 16 H 5.563968 5.455887 1.097964 1.767726 1.767254 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 0.969915 -0.134489 -0.400588 2 6 0 -0.969907 -0.134497 0.400557 3 6 0 -0.688768 1.225249 0.096499 4 6 0 0.688752 1.225194 -0.096522 5 1 0 0.515454 -0.614778 -1.268561 6 1 0 -0.515370 -0.614775 1.268487 7 1 0 -1.399378 2.008687 -0.070117 8 1 0 1.399398 2.008581 0.070251 9 6 0 -2.182845 -0.819740 -0.129666 10 1 0 -2.016595 -1.897347 -0.255573 11 1 0 -3.035993 -0.700162 0.554621 12 1 0 -2.494594 -0.422378 -1.104575 13 6 0 2.182835 -0.819727 0.129693 14 1 0 2.017077 -1.897559 0.254282 15 1 0 3.036374 -0.698937 -0.553899 16 1 0 2.493735 -0.423271 1.105239 --------------------------------------------------------------------- Rotational constants (GHZ): 6.2485232 2.4887908 1.9281692 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 140.9691707671 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001559 0.000126 0.000133 Ang= 0.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.832199421367E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 1.0040 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 0.000019485 -0.000059642 -0.000067168 2 6 -0.000019906 -0.000017358 0.000054642 3 6 -0.000044333 0.000017549 -0.000029213 4 6 0.000046683 0.000070567 0.000044254 5 1 0.000003394 -0.000006831 -0.000002931 6 1 -0.000006524 -0.000009417 0.000005932 7 1 -0.000005486 -0.000003688 -0.000006800 8 1 0.000004704 -0.000000508 0.000002367 9 6 0.000014811 0.000004788 -0.000021144 10 1 0.000001805 0.000000994 0.000004670 11 1 0.000003332 0.000001137 0.000005916 12 1 -0.000003183 -0.000002363 0.000000473 13 6 -0.000012632 0.000003611 0.000016958 14 1 -0.000002120 0.000001300 -0.000002995 15 1 -0.000003039 0.000001663 -0.000005275 16 1 0.000003010 -0.000001803 0.000000314 ------------------------------------------------------------------- Cartesian Forces: Max 0.000070567 RMS 0.000023289 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000073169 RMS 0.000016224 Search for a saddle point. Step number 44 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 16 17 20 21 22 23 24 25 26 27 33 36 37 41 42 43 44 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.07261 0.00015 0.00017 0.01267 0.01580 Eigenvalues --- 0.02544 0.03200 0.04584 0.04594 0.04611 Eigenvalues --- 0.04637 0.04867 0.08799 0.09056 0.09091 Eigenvalues --- 0.10134 0.10816 0.10856 0.11417 0.11476 Eigenvalues --- 0.12130 0.12317 0.13183 0.13391 0.16278 Eigenvalues --- 0.18512 0.26016 0.26029 0.26147 0.26152 Eigenvalues --- 0.26381 0.27033 0.27131 0.28056 0.28127 Eigenvalues --- 0.28783 0.35326 0.42606 0.42819 0.52827 Eigenvalues --- 0.61390 1.18109 Eigenvectors required to have negative eigenvalues: D1 D11 D2 D12 D3 1 -0.44944 -0.38887 -0.38863 -0.29376 -0.21362 D13 R4 A10 D4 A7 1 -0.17743 -0.16376 0.16224 -0.15280 0.15203 RFO step: Lambda0=1.089757673D-09 Lambda=-7.66528599D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00154242 RMS(Int)= 0.00000245 Iteration 2 RMS(Cart)= 0.00000254 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68597 0.00007 0.00000 0.00022 0.00022 2.68619 R2 2.06196 0.00000 0.00000 -0.00002 -0.00002 2.06194 R3 2.81685 -0.00001 0.00000 -0.00002 -0.00002 2.81683 R4 2.68607 0.00003 0.00000 0.00007 0.00007 2.68614 R5 2.06195 0.00001 0.00000 0.00000 0.00000 2.06194 R6 2.81684 -0.00001 0.00000 -0.00001 -0.00001 2.81683 R7 2.62857 0.00006 0.00000 0.00010 0.00010 2.62867 R8 2.02342 0.00000 0.00000 -0.00001 -0.00001 2.02341 R9 2.02344 0.00000 0.00000 -0.00003 -0.00003 2.02341 R10 2.07417 0.00000 0.00000 -0.00002 -0.00002 2.07414 R11 2.07905 0.00000 0.00000 0.00003 0.00003 2.07908 R12 2.07486 0.00000 0.00000 -0.00002 -0.00002 2.07484 R13 2.07416 0.00000 0.00000 0.00000 0.00000 2.07416 R14 2.07906 0.00000 0.00000 0.00002 0.00002 2.07907 R15 2.07485 0.00000 0.00000 -0.00001 -0.00001 2.07484 A1 2.10465 0.00001 0.00000 0.00011 0.00011 2.10476 A2 2.12306 0.00000 0.00000 -0.00006 -0.00006 2.12300 A3 2.00374 0.00000 0.00000 0.00000 0.00000 2.00374 A4 2.10462 0.00001 0.00000 0.00014 0.00014 2.10476 A5 2.12306 0.00000 0.00000 -0.00008 -0.00008 2.12298 A6 2.00377 -0.00001 0.00000 -0.00002 -0.00002 2.00375 A7 1.79828 0.00001 0.00000 0.00000 0.00000 1.79828 A8 2.21674 -0.00001 0.00000 0.00000 0.00000 2.21674 A9 2.25967 0.00000 0.00000 0.00000 0.00000 2.25968 A10 1.79838 -0.00001 0.00000 -0.00014 -0.00014 1.79824 A11 2.21668 0.00000 0.00000 0.00004 0.00004 2.21673 A12 2.25961 0.00000 0.00000 0.00011 0.00011 2.25972 A13 1.94861 -0.00001 0.00000 0.00008 0.00008 1.94869 A14 1.93885 -0.00001 0.00000 -0.00015 -0.00015 1.93870 A15 1.96115 0.00001 0.00000 0.00002 0.00002 1.96117 A16 1.87079 0.00000 0.00000 0.00000 0.00000 1.87079 A17 1.87179 0.00000 0.00000 0.00007 0.00007 1.87186 A18 1.86790 0.00000 0.00000 -0.00002 -0.00002 1.86788 A19 1.94864 0.00000 0.00000 -0.00004 -0.00004 1.94860 A20 1.93882 -0.00001 0.00000 -0.00007 -0.00007 1.93875 A21 1.96114 0.00001 0.00000 0.00008 0.00008 1.96122 A22 1.87078 0.00000 0.00000 -0.00001 -0.00001 1.87077 A23 1.87181 0.00000 0.00000 0.00003 0.00003 1.87184 A24 1.86789 0.00000 0.00000 0.00002 0.00002 1.86791 D1 1.05056 -0.00001 0.00000 -0.00015 -0.00015 1.05041 D2 -2.22087 0.00001 0.00000 -0.00009 -0.00009 -2.22096 D3 -2.44868 0.00000 0.00000 0.00001 0.00001 -2.44867 D4 0.56307 0.00002 0.00000 0.00007 0.00007 0.56315 D5 2.63444 0.00000 0.00000 0.00002 0.00002 2.63445 D6 -1.56151 0.00000 0.00000 -0.00008 -0.00008 -1.56158 D7 0.53049 0.00000 0.00000 -0.00004 -0.00004 0.53045 D8 -0.84557 0.00001 0.00000 0.00019 0.00019 -0.84538 D9 1.24167 0.00000 0.00000 0.00010 0.00010 1.24177 D10 -2.94952 0.00000 0.00000 0.00013 0.00013 -2.94939 D11 1.05051 0.00000 0.00000 -0.00015 -0.00015 1.05036 D12 -2.22076 0.00001 0.00000 -0.00011 -0.00011 -2.22087 D13 -2.44872 0.00000 0.00000 -0.00003 -0.00003 -2.44874 D14 0.56319 0.00002 0.00000 0.00002 0.00002 0.56321 D15 2.63308 0.00000 0.00000 0.00370 0.00370 2.63677 D16 -1.56286 -0.00001 0.00000 0.00365 0.00365 -1.55921 D17 0.52918 0.00000 0.00000 0.00353 0.00353 0.53271 D18 -0.84694 0.00001 0.00000 0.00385 0.00385 -0.84309 D19 1.24032 0.00000 0.00000 0.00380 0.00380 1.24412 D20 -2.95083 0.00000 0.00000 0.00369 0.00369 -2.94715 D21 0.38086 0.00005 0.00000 0.00038 0.00038 0.38124 D22 -2.62640 0.00003 0.00000 0.00032 0.00032 -2.62607 D23 -2.62656 0.00003 0.00000 0.00034 0.00034 -2.62623 D24 0.64937 0.00001 0.00000 0.00028 0.00028 0.64965 Item Value Threshold Converged? Maximum Force 0.000073 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.006151 0.001800 NO RMS Displacement 0.001542 0.001200 NO Predicted change in Energy=-3.778158D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.985804 -0.125528 -0.359805 2 6 0 -0.985807 -0.125273 0.359673 3 6 0 -0.692736 1.234181 0.065575 4 6 0 0.691732 1.234533 -0.069405 5 1 0 0.568264 -0.607121 -1.245411 6 1 0 -0.567880 -0.604157 1.246565 7 1 0 -1.396064 2.017005 -0.131931 8 1 0 1.394494 2.018370 0.126077 9 6 0 -2.175139 -0.811830 -0.220009 10 1 0 -2.004781 -1.890135 -0.333762 11 1 0 -3.057166 -0.688384 0.425929 12 1 0 -2.443665 -0.418489 -1.209296 13 6 0 2.175580 -0.809683 0.221798 14 1 0 2.005031 -1.887422 0.340592 15 1 0 3.056994 -0.689429 -0.425569 16 1 0 2.445188 -0.411971 1.209039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.098786 0.000000 3 C 2.201648 1.421443 0.000000 4 C 1.421470 2.201662 1.391032 0.000000 5 H 1.091132 2.285522 2.588282 2.188589 0.000000 6 H 2.285486 1.091133 2.188565 2.588278 2.738755 7 H 3.211802 2.235921 1.070744 2.230485 3.461859 8 H 2.235935 3.211792 2.230503 1.070742 3.075197 9 C 3.237609 1.490604 2.542684 3.525511 2.935918 10 H 3.472480 2.152649 3.412079 4.135772 3.016254 11 H 4.156897 2.147559 3.068654 4.242310 3.992959 12 H 3.545239 2.161709 2.724402 3.723243 3.018046 13 C 1.490603 3.237561 3.525482 2.542720 2.185681 14 H 2.152591 3.471404 4.134971 3.411664 2.493767 15 H 2.147589 4.156816 4.242874 3.069682 2.621582 16 H 2.161740 3.546173 3.723425 2.723968 3.096006 6 7 8 9 10 6 H 0.000000 7 H 3.075164 0.000000 8 H 3.461800 2.802461 0.000000 9 C 2.185691 2.935477 4.568598 0.000000 10 H 2.493162 3.959421 5.200282 1.097589 0.000000 11 H 2.622419 3.223290 5.218592 1.100203 1.768855 12 H 3.095851 2.861785 4.738456 1.097958 1.767744 13 C 2.935807 4.568581 2.935496 4.373094 4.353326 14 H 3.014536 5.199546 3.959038 4.352584 4.066122 15 H 3.992871 5.219266 3.224964 5.237600 5.203046 16 H 3.019424 4.738496 2.860650 4.852781 4.936337 11 12 13 14 15 11 H 0.000000 12 H 1.767254 0.000000 13 C 5.238131 4.851648 0.000000 14 H 5.202961 4.934654 1.097598 0.000000 15 H 6.173168 5.562813 1.100198 1.768846 0.000000 16 H 5.564671 5.454289 1.097956 1.767737 1.767268 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 0.969904 -0.134444 -0.400690 2 6 0 -0.969875 -0.134473 0.400658 3 6 0 -0.688806 1.225278 0.096395 4 6 0 0.688801 1.225323 -0.096399 5 1 0 0.515475 -0.614675 -1.268700 6 1 0 -0.515400 -0.614721 1.268637 7 1 0 -1.399460 2.008622 -0.070449 8 1 0 1.399451 2.008641 0.070566 9 6 0 -2.182703 -0.819814 -0.129678 10 1 0 -2.017699 -1.898022 -0.251920 11 1 0 -3.036878 -0.696939 0.552767 12 1 0 -2.492227 -0.425023 -1.106330 13 6 0 2.182693 -0.819817 0.129693 14 1 0 2.016819 -1.897657 0.254060 15 1 0 3.036296 -0.698989 -0.553826 16 1 0 2.493537 -0.423553 1.105325 --------------------------------------------------------------------- Rotational constants (GHZ): 6.2477019 2.4889902 1.9282438 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 140.9687449449 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000084 0.000026 0.000015 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.832199112974E-01 A.U. after 10 cycles NFock= 9 Conv=0.43D-08 -V/T= 1.0040 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 -0.000012327 0.000028189 -0.000001435 2 6 0.000010652 0.000007272 0.000003522 3 6 0.000009742 -0.000005426 0.000001179 4 6 -0.000005359 -0.000037460 0.000002074 5 1 0.000000686 0.000006656 -0.000001475 6 1 -0.000001586 0.000006481 0.000002068 7 1 -0.000003647 -0.000004060 -0.000002820 8 1 0.000001501 -0.000002355 -0.000002256 9 6 0.000005182 0.000000168 -0.000002419 10 1 0.000000031 -0.000000209 -0.000000981 11 1 0.000000546 -0.000000223 0.000000236 12 1 -0.000000251 0.000000757 -0.000000013 13 6 -0.000005191 -0.000000591 0.000001727 14 1 0.000000485 -0.000000404 0.000000627 15 1 -0.000000586 0.000000411 -0.000000108 16 1 0.000000123 0.000000794 0.000000074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037460 RMS 0.000007777 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000036898 RMS 0.000008320 Search for a saddle point. Step number 45 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 16 17 20 21 22 23 24 25 26 27 33 36 37 41 42 43 44 45 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.07214 0.00011 0.00024 0.01265 0.01572 Eigenvalues --- 0.02543 0.03195 0.04585 0.04594 0.04611 Eigenvalues --- 0.04637 0.04873 0.08801 0.09055 0.09094 Eigenvalues --- 0.10129 0.10816 0.10855 0.11416 0.11476 Eigenvalues --- 0.12131 0.12318 0.13186 0.13392 0.16208 Eigenvalues --- 0.18529 0.26016 0.26029 0.26147 0.26152 Eigenvalues --- 0.26380 0.27033 0.27130 0.28056 0.28127 Eigenvalues --- 0.28785 0.35335 0.42607 0.42817 0.52830 Eigenvalues --- 0.61377 1.18076 Eigenvectors required to have negative eigenvalues: D1 D2 D11 D12 D3 1 -0.44922 -0.39051 -0.38857 -0.29055 -0.21470 D13 R4 A10 D4 A7 1 -0.17842 -0.16304 0.16246 -0.15599 0.15126 RFO step: Lambda0=1.305811945D-09 Lambda=-1.29392481D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00066653 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68619 -0.00004 0.00000 -0.00009 -0.00009 2.68610 R2 2.06194 0.00000 0.00000 0.00001 0.00001 2.06195 R3 2.81683 0.00000 0.00000 0.00000 0.00000 2.81683 R4 2.68614 -0.00002 0.00000 -0.00004 -0.00004 2.68610 R5 2.06194 0.00000 0.00000 0.00000 0.00000 2.06194 R6 2.81683 0.00000 0.00000 0.00000 0.00000 2.81683 R7 2.62867 -0.00002 0.00000 0.00000 0.00000 2.62867 R8 2.02341 0.00000 0.00000 0.00000 0.00000 2.02341 R9 2.02341 0.00000 0.00000 0.00001 0.00001 2.02342 R10 2.07414 0.00000 0.00000 0.00000 0.00000 2.07415 R11 2.07908 0.00000 0.00000 0.00000 0.00000 2.07908 R12 2.07484 0.00000 0.00000 0.00000 0.00000 2.07484 R13 2.07416 0.00000 0.00000 0.00001 0.00001 2.07417 R14 2.07907 0.00000 0.00000 -0.00001 -0.00001 2.07907 R15 2.07484 0.00000 0.00000 0.00000 0.00000 2.07484 A1 2.10476 -0.00001 0.00000 -0.00004 -0.00004 2.10473 A2 2.12300 0.00000 0.00000 0.00004 0.00004 2.12304 A3 2.00374 0.00000 0.00000 0.00000 0.00000 2.00374 A4 2.10476 -0.00001 0.00000 -0.00004 -0.00004 2.10472 A5 2.12298 0.00000 0.00000 0.00002 0.00002 2.12301 A6 2.00375 0.00000 0.00000 0.00002 0.00002 2.00377 A7 1.79828 -0.00003 0.00000 -0.00003 -0.00003 1.79825 A8 2.21674 0.00001 0.00000 -0.00001 -0.00001 2.21673 A9 2.25968 0.00002 0.00000 0.00003 0.00003 2.25971 A10 1.79824 -0.00002 0.00000 0.00002 0.00002 1.79826 A11 2.21673 0.00001 0.00000 -0.00001 -0.00001 2.21671 A12 2.25972 0.00001 0.00000 -0.00001 -0.00001 2.25971 A13 1.94869 0.00000 0.00000 -0.00002 -0.00002 1.94867 A14 1.93870 0.00000 0.00000 0.00002 0.00002 1.93872 A15 1.96117 0.00000 0.00000 0.00001 0.00001 1.96117 A16 1.87079 0.00000 0.00000 0.00000 0.00000 1.87079 A17 1.87186 0.00000 0.00000 -0.00001 -0.00001 1.87185 A18 1.86788 0.00000 0.00000 0.00000 0.00000 1.86788 A19 1.94860 0.00000 0.00000 -0.00004 -0.00004 1.94856 A20 1.93875 0.00000 0.00000 0.00003 0.00003 1.93877 A21 1.96122 0.00000 0.00000 0.00002 0.00002 1.96124 A22 1.87077 0.00000 0.00000 -0.00001 -0.00001 1.87076 A23 1.87184 0.00000 0.00000 -0.00001 -0.00001 1.87183 A24 1.86791 0.00000 0.00000 0.00001 0.00001 1.86792 D1 1.05041 0.00000 0.00000 -0.00003 -0.00003 1.05039 D2 -2.22096 0.00001 0.00000 0.00000 0.00000 -2.22096 D3 -2.44867 0.00000 0.00000 -0.00003 -0.00003 -2.44869 D4 0.56315 0.00001 0.00000 0.00000 0.00000 0.56315 D5 2.63445 0.00000 0.00000 -0.00148 -0.00148 2.63297 D6 -1.56158 0.00000 0.00000 -0.00150 -0.00150 -1.56308 D7 0.53045 0.00000 0.00000 -0.00145 -0.00145 0.52900 D8 -0.84538 0.00000 0.00000 -0.00148 -0.00148 -0.84686 D9 1.24177 0.00000 0.00000 -0.00150 -0.00150 1.24027 D10 -2.94939 0.00000 0.00000 -0.00145 -0.00145 -2.95084 D11 1.05036 0.00000 0.00000 0.00002 0.00002 1.05038 D12 -2.22087 0.00000 0.00000 -0.00006 -0.00006 -2.22093 D13 -2.44874 0.00001 0.00000 0.00002 0.00002 -2.44873 D14 0.56321 0.00001 0.00000 -0.00006 -0.00006 0.56315 D15 2.63677 0.00000 0.00000 -0.00071 -0.00071 2.63606 D16 -1.55921 0.00000 0.00000 -0.00071 -0.00071 -1.55992 D17 0.53271 0.00000 0.00000 -0.00069 -0.00069 0.53202 D18 -0.84309 0.00000 0.00000 -0.00072 -0.00072 -0.84381 D19 1.24412 0.00000 0.00000 -0.00072 -0.00072 1.24339 D20 -2.94715 0.00000 0.00000 -0.00070 -0.00070 -2.94785 D21 0.38124 0.00001 0.00000 0.00004 0.00004 0.38128 D22 -2.62607 0.00000 0.00000 0.00001 0.00001 -2.62606 D23 -2.62623 0.00001 0.00000 0.00013 0.00013 -2.62610 D24 0.64965 0.00001 0.00000 0.00010 0.00010 0.64975 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.002430 0.001800 NO RMS Displacement 0.000667 0.001200 YES Predicted change in Energy=-5.816720D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.985813 -0.125439 -0.359734 2 6 0 -0.985825 -0.125268 0.359645 3 6 0 -0.692770 1.234190 0.065640 4 6 0 0.691705 1.234544 -0.069239 5 1 0 0.568309 -0.606932 -1.245416 6 1 0 -0.567939 -0.604144 1.246561 7 1 0 -1.396112 2.016982 -0.131938 8 1 0 1.394453 2.018373 0.126347 9 6 0 -2.175078 -0.811860 -0.220151 10 1 0 -2.004382 -1.890042 -0.334586 11 1 0 -3.056992 -0.689098 0.426068 12 1 0 -2.443972 -0.418030 -1.209145 13 6 0 2.175560 -0.809671 0.221840 14 1 0 2.004412 -1.887182 0.341878 15 1 0 3.056638 -0.690659 -0.426207 16 1 0 2.446030 -0.411097 1.208498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.098777 0.000000 3 C 2.201630 1.421423 0.000000 4 C 1.421423 2.201621 1.391030 0.000000 5 H 1.091136 2.285509 2.588226 2.188528 0.000000 6 H 2.285496 1.091133 2.188522 2.588206 2.738799 7 H 3.211764 2.235894 1.070744 2.230498 3.461750 8 H 2.235887 3.211751 2.230500 1.070745 3.075138 9 C 3.237575 1.490603 2.542683 3.525478 2.935871 10 H 3.472135 2.152636 3.411939 4.135497 3.015745 11 H 4.156859 2.147569 3.068956 4.242459 3.992921 12 H 3.545495 2.161713 2.724264 3.723286 3.018416 13 C 1.490603 3.237553 3.525490 2.542708 2.185680 14 H 2.152566 3.470760 4.134496 3.411362 2.494180 15 H 2.147605 4.156770 4.243232 3.070300 2.621049 16 H 2.161755 3.546812 3.723594 2.723673 3.096107 6 7 8 9 10 6 H 0.000000 7 H 3.075132 0.000000 8 H 3.461714 2.802493 0.000000 9 C 2.185701 2.935459 4.568570 0.000000 10 H 2.493376 3.959280 5.200024 1.097592 0.000000 11 H 2.622177 3.223781 5.218774 1.100201 1.768854 12 H 3.095905 2.861411 4.738471 1.097959 1.767742 13 C 2.935827 4.568585 2.935486 4.373033 4.353013 14 H 3.013574 5.199092 3.958770 4.352049 4.065470 15 H 3.992894 5.219665 3.225993 5.237176 5.202004 16 H 3.020385 4.738606 2.859928 4.853482 4.937059 11 12 13 14 15 11 H 0.000000 12 H 1.767256 0.000000 13 C 5.237924 4.851925 0.000000 14 H 5.201952 4.934795 1.097602 0.000000 15 H 6.172751 5.562736 1.100195 1.768842 0.000000 16 H 5.565315 5.455012 1.097956 1.767734 1.767274 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 0.969899 -0.134404 -0.400673 2 6 0 -0.969873 -0.134440 0.400668 3 6 0 -0.688821 1.225288 0.096378 4 6 0 0.688789 1.225311 -0.096378 5 1 0 0.515458 -0.614600 -1.268701 6 1 0 -0.515403 -0.614614 1.268688 7 1 0 -1.399494 2.008593 -0.070565 8 1 0 1.399442 2.008629 0.070596 9 6 0 -2.182659 -0.819848 -0.129676 10 1 0 -2.017359 -1.897943 -0.252536 11 1 0 -3.036677 -0.697598 0.553076 12 1 0 -2.492580 -0.424642 -1.106035 13 6 0 2.182676 -0.819821 0.129679 14 1 0 2.016255 -1.897424 0.255407 15 1 0 3.035884 -0.700296 -0.554556 16 1 0 2.494407 -0.422621 1.104647 --------------------------------------------------------------------- Rotational constants (GHZ): 6.2476650 2.4890464 1.9282733 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 140.9693352251 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000020 -0.000011 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.832199039052E-01 A.U. after 10 cycles NFock= 9 Conv=0.29D-08 -V/T= 1.0040 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 0.000000131 -0.000002450 -0.000011011 2 6 -0.000000298 -0.000003930 0.000010218 3 6 -0.000003125 0.000003728 -0.000005615 4 6 0.000004966 0.000002125 0.000007263 5 1 0.000000487 0.000000484 -0.000000542 6 1 -0.000001692 0.000001014 0.000001506 7 1 -0.000001847 -0.000001162 -0.000001379 8 1 0.000001063 -0.000000496 -0.000000059 9 6 0.000003392 0.000000467 -0.000002374 10 1 0.000000280 0.000000049 -0.000000357 11 1 0.000000350 -0.000000409 0.000000495 12 1 -0.000000289 0.000000372 0.000000178 13 6 -0.000003151 -0.000000080 0.000001850 14 1 -0.000000071 0.000000004 -0.000000017 15 1 -0.000000249 0.000000239 -0.000000236 16 1 0.000000053 0.000000044 0.000000081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011011 RMS 0.000002997 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000009277 RMS 0.000002584 Search for a saddle point. Step number 46 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 16 17 20 21 22 23 24 25 26 27 33 36 37 41 42 43 44 45 46 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.07159 0.00005 0.00041 0.01251 0.01564 Eigenvalues --- 0.02543 0.03191 0.04585 0.04594 0.04610 Eigenvalues --- 0.04636 0.04861 0.08800 0.09053 0.09097 Eigenvalues --- 0.10125 0.10816 0.10854 0.11416 0.11475 Eigenvalues --- 0.12134 0.12319 0.13187 0.13394 0.16096 Eigenvalues --- 0.18547 0.26016 0.26029 0.26147 0.26152 Eigenvalues --- 0.26377 0.27033 0.27129 0.28056 0.28127 Eigenvalues --- 0.28788 0.35347 0.42608 0.42815 0.52833 Eigenvalues --- 0.61367 1.18043 Eigenvectors required to have negative eigenvalues: D1 D2 D11 D12 D3 1 -0.44927 -0.39167 -0.38954 -0.28666 -0.21509 D13 A10 R4 D4 D21 1 -0.17940 0.16266 -0.16242 -0.15749 0.15136 RFO step: Lambda0=3.401990495D-10 Lambda=-1.93650664D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00299381 RMS(Int)= 0.00000720 Iteration 2 RMS(Cart)= 0.00000746 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68610 0.00000 0.00000 0.00013 0.00013 2.68623 R2 2.06195 0.00000 0.00000 0.00000 0.00000 2.06195 R3 2.81683 0.00000 0.00000 0.00000 0.00000 2.81683 R4 2.68610 0.00000 0.00000 0.00005 0.00005 2.68615 R5 2.06194 0.00000 0.00000 0.00001 0.00001 2.06195 R6 2.81683 0.00000 0.00000 0.00000 0.00000 2.81683 R7 2.62867 0.00000 0.00000 0.00001 0.00001 2.62868 R8 2.02341 0.00000 0.00000 0.00000 0.00000 2.02341 R9 2.02342 0.00000 0.00000 -0.00001 -0.00001 2.02341 R10 2.07415 0.00000 0.00000 0.00003 0.00003 2.07418 R11 2.07908 0.00000 0.00000 -0.00002 -0.00002 2.07906 R12 2.07484 0.00000 0.00000 -0.00001 -0.00001 2.07483 R13 2.07417 0.00000 0.00000 0.00003 0.00003 2.07420 R14 2.07907 0.00000 0.00000 -0.00002 -0.00002 2.07905 R15 2.07484 0.00000 0.00000 -0.00001 -0.00001 2.07483 A1 2.10473 0.00000 0.00000 0.00002 0.00002 2.10475 A2 2.12304 0.00000 0.00000 0.00004 0.00004 2.12308 A3 2.00374 0.00000 0.00000 -0.00005 -0.00005 2.00369 A4 2.10472 0.00000 0.00000 0.00004 0.00004 2.10476 A5 2.12301 0.00000 0.00000 0.00006 0.00006 2.12306 A6 2.00377 0.00000 0.00000 -0.00008 -0.00008 2.00369 A7 1.79825 -0.00001 0.00000 0.00002 0.00002 1.79827 A8 2.21673 0.00000 0.00000 0.00002 0.00002 2.21675 A9 2.25971 0.00000 0.00000 -0.00002 -0.00002 2.25969 A10 1.79826 -0.00001 0.00000 -0.00005 -0.00005 1.79821 A11 2.21671 0.00000 0.00000 0.00002 0.00002 2.21673 A12 2.25971 0.00000 0.00000 0.00003 0.00003 2.25974 A13 1.94867 0.00000 0.00000 -0.00020 -0.00020 1.94847 A14 1.93872 0.00000 0.00000 0.00010 0.00010 1.93881 A15 1.96117 0.00000 0.00000 0.00011 0.00011 1.96129 A16 1.87079 0.00000 0.00000 -0.00004 -0.00004 1.87074 A17 1.87185 0.00000 0.00000 -0.00004 -0.00004 1.87181 A18 1.86788 0.00000 0.00000 0.00007 0.00007 1.86795 A19 1.94856 0.00000 0.00000 -0.00017 -0.00017 1.94838 A20 1.93877 0.00000 0.00000 0.00009 0.00009 1.93887 A21 1.96124 0.00000 0.00000 0.00009 0.00009 1.96133 A22 1.87076 0.00000 0.00000 -0.00003 -0.00003 1.87073 A23 1.87183 0.00000 0.00000 -0.00004 -0.00004 1.87179 A24 1.86792 0.00000 0.00000 0.00006 0.00006 1.86798 D1 1.05039 0.00000 0.00000 0.00007 0.00007 1.05046 D2 -2.22096 0.00000 0.00000 0.00009 0.00009 -2.22086 D3 -2.44869 0.00000 0.00000 0.00012 0.00012 -2.44858 D4 0.56315 0.00000 0.00000 0.00013 0.00013 0.56328 D5 2.63297 0.00000 0.00000 -0.00466 -0.00466 2.62831 D6 -1.56308 0.00000 0.00000 -0.00476 -0.00476 -1.56784 D7 0.52900 0.00000 0.00000 -0.00455 -0.00455 0.52444 D8 -0.84686 0.00000 0.00000 -0.00461 -0.00461 -0.85148 D9 1.24027 0.00000 0.00000 -0.00470 -0.00470 1.23556 D10 -2.95084 0.00000 0.00000 -0.00450 -0.00450 -2.95534 D11 1.05038 0.00000 0.00000 0.00004 0.00004 1.05042 D12 -2.22093 0.00000 0.00000 0.00020 0.00020 -2.22073 D13 -2.44873 0.00000 0.00000 0.00006 0.00006 -2.44866 D14 0.56315 0.00000 0.00000 0.00023 0.00023 0.56338 D15 2.63606 0.00000 0.00000 -0.00551 -0.00551 2.63056 D16 -1.55992 0.00000 0.00000 -0.00563 -0.00563 -1.56555 D17 0.53202 0.00000 0.00000 -0.00540 -0.00540 0.52663 D18 -0.84381 0.00000 0.00000 -0.00546 -0.00546 -0.84927 D19 1.24339 0.00000 0.00000 -0.00559 -0.00559 1.23781 D20 -2.94785 0.00000 0.00000 -0.00536 -0.00536 -2.95320 D21 0.38128 0.00001 0.00000 0.00000 0.00000 0.38129 D22 -2.62606 0.00001 0.00000 -0.00002 -0.00002 -2.62608 D23 -2.62610 0.00001 0.00000 -0.00017 -0.00017 -2.62627 D24 0.64975 0.00000 0.00000 -0.00019 -0.00019 0.64956 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.010121 0.001800 NO RMS Displacement 0.002994 0.001200 NO Predicted change in Energy=-9.512444D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.985886 -0.125386 -0.359564 2 6 0 -0.985885 -0.125122 0.359422 3 6 0 -0.692752 1.234336 0.065364 4 6 0 0.691758 1.234698 -0.069225 5 1 0 0.568607 -0.606938 -1.245320 6 1 0 -0.568240 -0.603955 1.246481 7 1 0 -1.396032 2.017166 -0.132294 8 1 0 1.394478 2.018530 0.126421 9 6 0 -2.174955 -0.811850 -0.220597 10 1 0 -2.001958 -1.889149 -0.339942 11 1 0 -3.055677 -0.693946 0.428132 12 1 0 -2.446994 -0.414554 -1.207335 13 6 0 2.175395 -0.809704 0.222391 14 1 0 2.002237 -1.886421 0.346724 15 1 0 3.055528 -0.694952 -0.427692 16 1 0 2.448456 -0.408085 1.207094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.098767 0.000000 3 C 2.201643 1.421451 0.000000 4 C 1.421490 2.201666 1.391036 0.000000 5 H 1.091136 2.285561 2.588283 2.188604 0.000000 6 H 2.285545 1.091138 2.188573 2.588304 2.738887 7 H 3.211808 2.235934 1.070744 2.230493 3.461871 8 H 2.235957 3.211800 2.230519 1.070741 3.075194 9 C 3.237508 1.490605 2.542749 3.525523 2.935844 10 H 3.469648 2.152511 3.410931 4.133741 3.011906 11 H 4.156676 2.147631 3.071365 4.243854 3.992924 12 H 3.547816 2.161790 2.723227 3.723854 3.021970 13 C 1.490602 3.237456 3.525482 2.542793 2.185648 14 H 2.152454 3.468603 4.132947 3.410536 2.495391 15 H 2.147665 4.156594 4.244392 3.072370 2.619359 16 H 2.161815 3.548706 3.724014 2.722814 3.096403 6 7 8 9 10 6 H 0.000000 7 H 3.075148 0.000000 8 H 3.461823 2.802477 0.000000 9 C 2.185651 2.935617 4.568623 0.000000 10 H 2.494796 3.958480 5.198387 1.097609 0.000000 11 H 2.620140 3.227790 5.220386 1.100191 1.768833 12 H 3.096256 2.858933 4.738746 1.097954 1.767727 13 C 2.935749 4.568597 2.935634 4.372846 4.351057 14 H 3.010255 5.197661 3.958100 4.350343 4.062646 15 H 3.992847 5.221037 3.229414 5.235886 5.197304 16 H 3.023304 4.738764 2.857829 4.855641 4.938932 11 12 13 14 15 11 H 0.000000 12 H 1.767288 0.000000 13 C 5.236395 4.854558 0.000000 14 H 5.197222 4.937322 1.097617 0.000000 15 H 6.170840 5.564550 1.100187 1.768825 0.000000 16 H 5.566325 5.458474 1.097952 1.767718 1.767301 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 0.969888 -0.134361 -0.400709 2 6 0 -0.969857 -0.134387 0.400673 3 6 0 -0.688805 1.225370 0.096383 4 6 0 0.688809 1.225425 -0.096390 5 1 0 0.515480 -0.614544 -1.268762 6 1 0 -0.515425 -0.614590 1.268704 7 1 0 -1.399461 2.008722 -0.070418 8 1 0 1.399468 2.008738 0.070557 9 6 0 -2.182581 -0.819893 -0.129692 10 1 0 -2.015208 -1.897088 -0.257683 11 1 0 -3.035154 -0.702570 0.555710 12 1 0 -2.495767 -0.421141 -1.103557 13 6 0 2.182565 -0.819903 0.129705 14 1 0 2.014352 -1.896729 0.259754 15 1 0 3.034589 -0.704568 -0.556708 16 1 0 2.497017 -0.419739 1.102582 --------------------------------------------------------------------- Rotational constants (GHZ): 6.2467895 2.4892198 1.9283069 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 140.9690344515 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000022 -0.000054 0.000001 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.832199157985E-01 A.U. after 10 cycles NFock= 9 Conv=0.77D-08 -V/T= 1.0040 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 -0.000020088 0.000039884 0.000007938 2 6 0.000016418 0.000009691 -0.000004065 3 6 0.000020044 -0.000005334 0.000006623 4 6 -0.000014233 -0.000052033 -0.000003065 5 1 0.000000100 0.000006919 -0.000000627 6 1 0.000000721 0.000006907 0.000000392 7 1 -0.000003483 -0.000005149 -0.000003646 8 1 0.000000631 -0.000002784 -0.000002873 9 6 0.000004160 0.000000686 -0.000001411 10 1 -0.000000297 -0.000000348 -0.000000027 11 1 0.000000267 0.000000681 -0.000000410 12 1 0.000000373 0.000000097 -0.000000440 13 6 -0.000004666 -0.000000146 0.000001649 14 1 0.000000912 -0.000000671 -0.000000612 15 1 -0.000000675 0.000001481 0.000000133 16 1 -0.000000184 0.000000120 0.000000441 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052033 RMS 0.000011223 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000052443 RMS 0.000011592 Search for a saddle point. Step number 47 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 16 17 20 21 22 23 24 25 26 27 33 36 37 41 42 43 44 45 46 47 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.07142 0.00016 0.00023 0.01250 0.01556 Eigenvalues --- 0.02543 0.03192 0.04585 0.04594 0.04610 Eigenvalues --- 0.04635 0.04847 0.08800 0.09053 0.09098 Eigenvalues --- 0.10120 0.10816 0.10853 0.11415 0.11474 Eigenvalues --- 0.12136 0.12319 0.13188 0.13397 0.15995 Eigenvalues --- 0.18569 0.26016 0.26029 0.26147 0.26152 Eigenvalues --- 0.26375 0.27034 0.27128 0.28056 0.28127 Eigenvalues --- 0.28790 0.35349 0.42608 0.42813 0.52835 Eigenvalues --- 0.61360 1.17989 Eigenvectors required to have negative eigenvalues: D1 D2 D11 D12 D3 1 -0.44803 -0.39367 -0.39025 -0.28525 -0.21509 D13 A10 R4 D4 R1 1 -0.18110 0.16328 -0.16207 -0.16072 -0.15221 RFO step: Lambda0=2.157860370D-09 Lambda=-3.55690063D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00192648 RMS(Int)= 0.00000299 Iteration 2 RMS(Cart)= 0.00000310 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68623 -0.00005 0.00000 -0.00013 -0.00013 2.68610 R2 2.06195 0.00000 0.00000 0.00000 0.00000 2.06195 R3 2.81683 0.00000 0.00000 0.00000 0.00000 2.81683 R4 2.68615 -0.00002 0.00000 -0.00005 -0.00005 2.68610 R5 2.06195 0.00000 0.00000 -0.00001 -0.00001 2.06195 R6 2.81683 0.00000 0.00000 0.00000 0.00000 2.81683 R7 2.62868 -0.00004 0.00000 -0.00001 -0.00001 2.62867 R8 2.02341 0.00000 0.00000 0.00000 0.00000 2.02341 R9 2.02341 0.00000 0.00000 0.00001 0.00001 2.02341 R10 2.07418 0.00000 0.00000 -0.00002 -0.00002 2.07416 R11 2.07906 0.00000 0.00000 0.00001 0.00001 2.07907 R12 2.07483 0.00000 0.00000 0.00001 0.00001 2.07484 R13 2.07420 0.00000 0.00000 -0.00002 -0.00002 2.07417 R14 2.07905 0.00000 0.00000 0.00001 0.00001 2.07906 R15 2.07483 0.00000 0.00000 0.00001 0.00001 2.07484 A1 2.10475 -0.00001 0.00000 -0.00003 -0.00003 2.10472 A2 2.12308 0.00000 0.00000 -0.00002 -0.00002 2.12306 A3 2.00369 0.00001 0.00000 0.00004 0.00004 2.00373 A4 2.10476 -0.00001 0.00000 -0.00004 -0.00004 2.10472 A5 2.12306 0.00000 0.00000 -0.00003 -0.00003 2.12304 A6 2.00369 0.00001 0.00000 0.00006 0.00006 2.00375 A7 1.79827 -0.00004 0.00000 -0.00003 -0.00003 1.79825 A8 2.21675 0.00001 0.00000 -0.00003 -0.00003 2.21672 A9 2.25969 0.00002 0.00000 0.00003 0.00003 2.25972 A10 1.79821 -0.00003 0.00000 0.00004 0.00004 1.79825 A11 2.21673 0.00001 0.00000 -0.00002 -0.00002 2.21672 A12 2.25974 0.00002 0.00000 -0.00002 -0.00002 2.25972 A13 1.94847 0.00000 0.00000 0.00011 0.00011 1.94858 A14 1.93881 0.00000 0.00000 -0.00005 -0.00005 1.93877 A15 1.96129 0.00000 0.00000 -0.00006 -0.00006 1.96122 A16 1.87074 0.00000 0.00000 0.00002 0.00002 1.87077 A17 1.87181 0.00000 0.00000 0.00002 0.00002 1.87183 A18 1.86795 0.00000 0.00000 -0.00004 -0.00004 1.86791 A19 1.94838 0.00000 0.00000 0.00014 0.00014 1.94852 A20 1.93887 0.00000 0.00000 -0.00008 -0.00008 1.93879 A21 1.96133 0.00000 0.00000 -0.00007 -0.00007 1.96126 A22 1.87073 0.00000 0.00000 0.00003 0.00003 1.87075 A23 1.87179 0.00000 0.00000 0.00003 0.00003 1.87182 A24 1.86798 0.00000 0.00000 -0.00004 -0.00004 1.86793 D1 1.05046 0.00000 0.00000 -0.00007 -0.00007 1.05039 D2 -2.22086 0.00000 0.00000 -0.00006 -0.00006 -2.22092 D3 -2.44858 0.00000 0.00000 -0.00010 -0.00010 -2.44868 D4 0.56328 0.00000 0.00000 -0.00009 -0.00009 0.56319 D5 2.62831 0.00000 0.00000 0.00359 0.00359 2.63190 D6 -1.56784 0.00000 0.00000 0.00366 0.00366 -1.56417 D7 0.52444 0.00000 0.00000 0.00351 0.00351 0.52795 D8 -0.85148 0.00000 0.00000 0.00354 0.00354 -0.84793 D9 1.23556 0.00000 0.00000 0.00362 0.00362 1.23918 D10 -2.95534 0.00000 0.00000 0.00346 0.00346 -2.95189 D11 1.05042 0.00000 0.00000 -0.00004 -0.00004 1.05038 D12 -2.22073 0.00000 0.00000 -0.00020 -0.00020 -2.22093 D13 -2.44866 0.00001 0.00000 -0.00004 -0.00004 -2.44870 D14 0.56338 0.00000 0.00000 -0.00021 -0.00021 0.56317 D15 2.63056 0.00000 0.00000 0.00291 0.00291 2.63346 D16 -1.56555 0.00000 0.00000 0.00298 0.00298 -1.56257 D17 0.52663 0.00000 0.00000 0.00285 0.00285 0.52948 D18 -0.84927 0.00000 0.00000 0.00289 0.00289 -0.84638 D19 1.23781 0.00000 0.00000 0.00296 0.00296 1.24076 D20 -2.95320 0.00000 0.00000 0.00283 0.00283 -2.95037 D21 0.38129 0.00000 0.00000 0.00004 0.00004 0.38133 D22 -2.62608 0.00000 0.00000 0.00003 0.00003 -2.62604 D23 -2.62627 0.00001 0.00000 0.00022 0.00022 -2.62605 D24 0.64956 0.00001 0.00000 0.00021 0.00021 0.64977 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.006625 0.001800 NO RMS Displacement 0.001926 0.001200 NO Predicted change in Energy=-1.670558D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.985830 -0.125477 -0.359670 2 6 0 -0.985854 -0.125131 0.359574 3 6 0 -0.692727 1.234273 0.065387 4 6 0 0.691764 1.234555 -0.069356 5 1 0 0.568388 -0.607040 -1.245343 6 1 0 -0.568070 -0.603882 1.246608 7 1 0 -1.396029 2.017053 -0.132381 8 1 0 1.394531 2.018377 0.126184 9 6 0 -2.175045 -0.811822 -0.220232 10 1 0 -2.003293 -1.889609 -0.336861 11 1 0 -3.056391 -0.691252 0.427166 12 1 0 -2.445419 -0.416461 -1.208209 13 6 0 2.175472 -0.809725 0.222098 14 1 0 2.003813 -1.887037 0.343218 15 1 0 3.056361 -0.691789 -0.426401 16 1 0 2.446521 -0.410367 1.208278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.098773 0.000000 3 C 2.201624 1.421424 0.000000 4 C 1.421423 2.201620 1.391033 0.000000 5 H 1.091136 2.285533 2.588215 2.188524 0.000000 6 H 2.285521 1.091135 2.188523 2.588203 2.738862 7 H 3.211752 2.235893 1.070744 2.230506 3.461718 8 H 2.235889 3.211748 2.230507 1.070744 3.075128 9 C 3.237537 1.490603 2.542705 3.525482 2.935850 10 H 3.470957 2.152578 3.411455 4.134646 3.013946 11 H 4.156773 2.147600 3.070087 4.243104 3.992918 12 H 3.546571 2.161747 2.723766 3.723542 3.020056 13 C 1.490603 3.237522 3.525486 2.542718 2.185676 14 H 2.152541 3.470257 4.134137 3.411162 2.494466 15 H 2.147617 4.156724 4.243492 3.070765 2.620659 16 H 2.161769 3.547232 3.723697 2.723470 3.096179 6 7 8 9 10 6 H 0.000000 7 H 3.075130 0.000000 8 H 3.461704 2.802514 0.000000 9 C 2.185687 2.935493 4.568578 0.000000 10 H 2.494060 3.958863 5.199229 1.097600 0.000000 11 H 2.621232 3.225649 5.219519 1.100196 1.768845 12 H 3.096077 2.860178 4.738593 1.097957 1.767735 13 C 2.935815 4.568583 2.935512 4.372946 4.352087 14 H 3.012836 5.198754 3.958609 4.351599 4.064408 15 H 3.992891 5.219966 3.226767 5.236842 5.200278 16 H 3.021039 4.738664 2.859443 4.853935 4.937253 11 12 13 14 15 11 H 0.000000 12 H 1.767270 0.000000 13 C 5.237220 4.853150 0.000000 14 H 5.200251 4.936110 1.097605 0.000000 15 H 6.172058 5.563867 1.100193 1.768838 0.000000 16 H 5.565166 5.456238 1.097956 1.767732 1.767280 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 0.969888 -0.134381 -0.400681 2 6 0 -0.969873 -0.134402 0.400677 3 6 0 -0.688816 1.225322 0.096366 4 6 0 0.688801 1.225333 -0.096363 5 1 0 0.515454 -0.614541 -1.268734 6 1 0 -0.515419 -0.614558 1.268719 7 1 0 -1.399490 2.008619 -0.070606 8 1 0 1.399463 2.008641 0.070617 9 6 0 -2.182621 -0.819868 -0.129678 10 1 0 -2.016340 -1.897545 -0.254934 11 1 0 -3.035972 -0.699926 0.554307 12 1 0 -2.494064 -0.423007 -1.104878 13 6 0 2.182627 -0.819857 0.129680 14 1 0 2.015778 -1.897283 0.256377 15 1 0 3.035570 -0.701290 -0.555050 16 1 0 2.494983 -0.421996 1.104179 --------------------------------------------------------------------- Rotational constants (GHZ): 6.2473926 2.4891232 1.9282982 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 140.9695026420 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000014 0.000035 -0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.832198984003E-01 A.U. after 10 cycles NFock= 9 Conv=0.45D-08 -V/T= 1.0040 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 0.000000140 -0.000002335 -0.000007505 2 6 0.000000014 -0.000002374 0.000007045 3 6 -0.000001279 0.000002446 -0.000004373 4 6 0.000001957 0.000002806 0.000004610 5 1 -0.000000123 -0.000000066 0.000000088 6 1 -0.000000826 0.000000317 0.000000629 7 1 -0.000001104 -0.000000592 -0.000000575 8 1 0.000000795 -0.000000358 0.000000438 9 6 0.000002657 0.000000181 -0.000001705 10 1 0.000000103 0.000000000 -0.000000016 11 1 0.000000245 0.000000015 0.000000306 12 1 -0.000000073 -0.000000017 0.000000008 13 6 -0.000002325 -0.000000190 0.000001059 14 1 0.000000048 -0.000000039 -0.000000101 15 1 -0.000000103 0.000000299 -0.000000047 16 1 -0.000000126 -0.000000093 0.000000139 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007505 RMS 0.000002030 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000006234 RMS 0.000001946 Search for a saddle point. Step number 48 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 16 17 20 21 22 23 24 25 26 27 33 36 37 41 42 43 44 45 46 47 48 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07108 0.00014 0.00052 0.01260 0.01549 Eigenvalues --- 0.02542 0.03184 0.04585 0.04594 0.04610 Eigenvalues --- 0.04635 0.04847 0.08802 0.09051 0.09096 Eigenvalues --- 0.10113 0.10816 0.10853 0.11414 0.11474 Eigenvalues --- 0.12138 0.12320 0.13173 0.13396 0.15810 Eigenvalues --- 0.18595 0.26016 0.26028 0.26147 0.26152 Eigenvalues --- 0.26373 0.27034 0.27125 0.28056 0.28127 Eigenvalues --- 0.28792 0.35356 0.42608 0.42811 0.52838 Eigenvalues --- 0.61344 1.17961 Eigenvectors required to have negative eigenvalues: D1 D2 D11 D12 D3 1 -0.44717 -0.39559 -0.38952 -0.28285 -0.21605 D13 D4 A10 R4 R1 1 -0.18234 -0.16447 0.16374 -0.16153 -0.15287 RFO step: Lambda0=2.498915033D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00021814 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68610 0.00000 0.00000 0.00001 0.00001 2.68611 R2 2.06195 0.00000 0.00000 0.00000 0.00000 2.06195 R3 2.81683 0.00000 0.00000 0.00000 0.00000 2.81683 R4 2.68610 0.00000 0.00000 0.00000 0.00000 2.68610 R5 2.06195 0.00000 0.00000 0.00000 0.00000 2.06194 R6 2.81683 0.00000 0.00000 0.00000 0.00000 2.81683 R7 2.62867 0.00000 0.00000 0.00001 0.00001 2.62868 R8 2.02341 0.00000 0.00000 0.00000 0.00000 2.02341 R9 2.02341 0.00000 0.00000 0.00000 0.00000 2.02341 R10 2.07416 0.00000 0.00000 0.00000 0.00000 2.07416 R11 2.07907 0.00000 0.00000 0.00000 0.00000 2.07907 R12 2.07484 0.00000 0.00000 0.00000 0.00000 2.07484 R13 2.07417 0.00000 0.00000 0.00000 0.00000 2.07417 R14 2.07906 0.00000 0.00000 0.00000 0.00000 2.07907 R15 2.07484 0.00000 0.00000 0.00000 0.00000 2.07484 A1 2.10472 0.00000 0.00000 0.00001 0.00001 2.10473 A2 2.12306 0.00000 0.00000 0.00000 0.00000 2.12305 A3 2.00373 0.00000 0.00000 0.00001 0.00001 2.00374 A4 2.10472 0.00000 0.00000 0.00001 0.00001 2.10472 A5 2.12304 0.00000 0.00000 0.00000 0.00000 2.12303 A6 2.00375 0.00000 0.00000 0.00001 0.00001 2.00375 A7 1.79825 -0.00001 0.00000 0.00000 0.00000 1.79824 A8 2.21672 0.00000 0.00000 0.00000 0.00000 2.21672 A9 2.25972 0.00000 0.00000 0.00000 0.00000 2.25972 A10 1.79825 -0.00001 0.00000 -0.00001 -0.00001 1.79824 A11 2.21672 0.00000 0.00000 0.00000 0.00000 2.21672 A12 2.25972 0.00000 0.00000 0.00001 0.00001 2.25973 A13 1.94858 0.00000 0.00000 0.00001 0.00001 1.94859 A14 1.93877 0.00000 0.00000 -0.00001 -0.00001 1.93876 A15 1.96122 0.00000 0.00000 0.00000 0.00000 1.96122 A16 1.87077 0.00000 0.00000 0.00000 0.00000 1.87077 A17 1.87183 0.00000 0.00000 0.00000 0.00000 1.87183 A18 1.86791 0.00000 0.00000 0.00000 0.00000 1.86791 A19 1.94852 0.00000 0.00000 0.00001 0.00001 1.94853 A20 1.93879 0.00000 0.00000 -0.00001 -0.00001 1.93879 A21 1.96126 0.00000 0.00000 -0.00001 -0.00001 1.96125 A22 1.87075 0.00000 0.00000 0.00000 0.00000 1.87075 A23 1.87182 0.00000 0.00000 0.00000 0.00000 1.87182 A24 1.86793 0.00000 0.00000 0.00000 0.00000 1.86793 D1 1.05039 0.00000 0.00000 -0.00003 -0.00003 1.05036 D2 -2.22092 0.00000 0.00000 -0.00004 -0.00004 -2.22096 D3 -2.44868 0.00000 0.00000 0.00000 0.00000 -2.44868 D4 0.56319 0.00000 0.00000 0.00000 0.00000 0.56318 D5 2.63190 0.00000 0.00000 0.00037 0.00037 2.63227 D6 -1.56417 0.00000 0.00000 0.00038 0.00038 -1.56379 D7 0.52795 0.00000 0.00000 0.00036 0.00036 0.52831 D8 -0.84793 0.00000 0.00000 0.00040 0.00040 -0.84753 D9 1.23918 0.00000 0.00000 0.00041 0.00041 1.23959 D10 -2.95189 0.00000 0.00000 0.00040 0.00040 -2.95149 D11 1.05038 0.00000 0.00000 -0.00002 -0.00002 1.05036 D12 -2.22093 0.00000 0.00000 -0.00002 -0.00002 -2.22095 D13 -2.44870 0.00000 0.00000 0.00001 0.00001 -2.44870 D14 0.56317 0.00000 0.00000 0.00002 0.00002 0.56319 D15 2.63346 0.00000 0.00000 0.00031 0.00031 2.63378 D16 -1.56257 0.00000 0.00000 0.00032 0.00032 -1.56226 D17 0.52948 0.00000 0.00000 0.00031 0.00031 0.52978 D18 -0.84638 0.00000 0.00000 0.00034 0.00034 -0.84604 D19 1.24076 0.00000 0.00000 0.00035 0.00035 1.24111 D20 -2.95037 0.00000 0.00000 0.00034 0.00034 -2.95003 D21 0.38133 0.00001 0.00000 0.00005 0.00005 0.38138 D22 -2.62604 0.00000 0.00000 0.00006 0.00006 -2.62599 D23 -2.62605 0.00000 0.00000 0.00004 0.00004 -2.62601 D24 0.64977 0.00000 0.00000 0.00005 0.00005 0.64981 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000762 0.001800 YES RMS Displacement 0.000218 0.001200 YES Predicted change in Energy=-5.993176D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.4214 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0911 -DE/DX = 0.0 ! ! R3 R(1,13) 1.4906 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4214 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0911 -DE/DX = 0.0 ! ! R6 R(2,9) 1.4906 -DE/DX = 0.0 ! ! R7 R(3,4) 1.391 -DE/DX = 0.0 ! ! R8 R(3,7) 1.0707 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0707 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0976 -DE/DX = 0.0 ! ! R11 R(9,11) 1.1002 -DE/DX = 0.0 ! ! R12 R(9,12) 1.098 -DE/DX = 0.0 ! ! R13 R(13,14) 1.0976 -DE/DX = 0.0 ! ! R14 R(13,15) 1.1002 -DE/DX = 0.0 ! ! R15 R(13,16) 1.098 -DE/DX = 0.0 ! ! A1 A(4,1,5) 120.5916 -DE/DX = 0.0 ! ! A2 A(4,1,13) 121.6422 -DE/DX = 0.0 ! ! A3 A(5,1,13) 114.8052 -DE/DX = 0.0 ! ! A4 A(3,2,6) 120.5914 -DE/DX = 0.0 ! ! A5 A(3,2,9) 121.6411 -DE/DX = 0.0 ! ! A6 A(6,2,9) 114.8062 -DE/DX = 0.0 ! ! A7 A(2,3,4) 103.0319 -DE/DX = 0.0 ! ! A8 A(2,3,7) 127.0089 -DE/DX = 0.0 ! ! A9 A(4,3,7) 129.4724 -DE/DX = 0.0 ! ! A10 A(1,4,3) 103.0322 -DE/DX = 0.0 ! ! A11 A(1,4,8) 127.0085 -DE/DX = 0.0 ! ! A12 A(3,4,8) 129.4724 -DE/DX = 0.0 ! ! A13 A(2,9,10) 111.6452 -DE/DX = 0.0 ! ! A14 A(2,9,11) 111.0831 -DE/DX = 0.0 ! ! A15 A(2,9,12) 112.3699 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.187 -DE/DX = 0.0 ! ! A17 A(10,9,12) 107.2479 -DE/DX = 0.0 ! ! A18 A(11,9,12) 107.0236 -DE/DX = 0.0 ! ! A19 A(1,13,14) 111.642 -DE/DX = 0.0 ! ! A20 A(1,13,15) 111.0847 -DE/DX = 0.0 ! ! A21 A(1,13,16) 112.3718 -DE/DX = 0.0 ! ! A22 A(14,13,15) 107.1862 -DE/DX = 0.0 ! ! A23 A(14,13,16) 107.2473 -DE/DX = 0.0 ! ! A24 A(15,13,16) 107.0247 -DE/DX = 0.0 ! ! D1 D(5,1,4,3) 60.1831 -DE/DX = 0.0 ! ! D2 D(5,1,4,8) -127.2494 -DE/DX = 0.0 ! ! D3 D(13,1,4,3) -140.2992 -DE/DX = 0.0 ! ! D4 D(13,1,4,8) 32.2683 -DE/DX = 0.0 ! ! D5 D(4,1,13,14) 150.797 -DE/DX = 0.0 ! ! D6 D(4,1,13,15) -89.6204 -DE/DX = 0.0 ! ! D7 D(4,1,13,16) 30.2493 -DE/DX = 0.0 ! ! D8 D(5,1,13,14) -48.5829 -DE/DX = 0.0 ! ! D9 D(5,1,13,15) 70.9997 -DE/DX = 0.0 ! ! D10 D(5,1,13,16) -169.1306 -DE/DX = 0.0 ! ! D11 D(6,2,3,4) 60.1824 -DE/DX = 0.0 ! ! D12 D(6,2,3,7) -127.2499 -DE/DX = 0.0 ! ! D13 D(9,2,3,4) -140.3004 -DE/DX = 0.0 ! ! D14 D(9,2,3,7) 32.2672 -DE/DX = 0.0 ! ! D15 D(3,2,9,10) 150.8864 -DE/DX = 0.0 ! ! D16 D(3,2,9,11) -89.5289 -DE/DX = 0.0 ! ! D17 D(3,2,9,12) 30.3369 -DE/DX = 0.0 ! ! D18 D(6,2,9,10) -48.4943 -DE/DX = 0.0 ! ! D19 D(6,2,9,11) 71.0904 -DE/DX = 0.0 ! ! D20 D(6,2,9,12) -169.0438 -DE/DX = 0.0 ! ! D21 D(2,3,4,1) 21.8484 -DE/DX = 0.0 ! ! D22 D(2,3,4,8) -150.4612 -DE/DX = 0.0 ! ! D23 D(7,3,4,1) -150.4615 -DE/DX = 0.0 ! ! D24 D(7,3,4,8) 37.2288 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.985830 -0.125477 -0.359670 2 6 0 -0.985854 -0.125131 0.359574 3 6 0 -0.692727 1.234273 0.065387 4 6 0 0.691764 1.234555 -0.069356 5 1 0 0.568388 -0.607040 -1.245343 6 1 0 -0.568070 -0.603882 1.246608 7 1 0 -1.396029 2.017053 -0.132381 8 1 0 1.394531 2.018377 0.126184 9 6 0 -2.175045 -0.811822 -0.220232 10 1 0 -2.003293 -1.889609 -0.336861 11 1 0 -3.056391 -0.691252 0.427166 12 1 0 -2.445419 -0.416461 -1.208209 13 6 0 2.175472 -0.809725 0.222098 14 1 0 2.003813 -1.887037 0.343218 15 1 0 3.056361 -0.691789 -0.426401 16 1 0 2.446521 -0.410367 1.208278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.098773 0.000000 3 C 2.201624 1.421424 0.000000 4 C 1.421423 2.201620 1.391033 0.000000 5 H 1.091136 2.285533 2.588215 2.188524 0.000000 6 H 2.285521 1.091135 2.188523 2.588203 2.738862 7 H 3.211752 2.235893 1.070744 2.230506 3.461718 8 H 2.235889 3.211748 2.230507 1.070744 3.075128 9 C 3.237537 1.490603 2.542705 3.525482 2.935850 10 H 3.470957 2.152578 3.411455 4.134646 3.013946 11 H 4.156773 2.147600 3.070087 4.243104 3.992918 12 H 3.546571 2.161747 2.723766 3.723542 3.020056 13 C 1.490603 3.237522 3.525486 2.542718 2.185676 14 H 2.152541 3.470257 4.134137 3.411162 2.494466 15 H 2.147617 4.156724 4.243492 3.070765 2.620659 16 H 2.161769 3.547232 3.723697 2.723470 3.096179 6 7 8 9 10 6 H 0.000000 7 H 3.075130 0.000000 8 H 3.461704 2.802514 0.000000 9 C 2.185687 2.935493 4.568578 0.000000 10 H 2.494060 3.958863 5.199229 1.097600 0.000000 11 H 2.621232 3.225649 5.219519 1.100196 1.768845 12 H 3.096077 2.860178 4.738593 1.097957 1.767735 13 C 2.935815 4.568583 2.935512 4.372946 4.352087 14 H 3.012836 5.198754 3.958609 4.351599 4.064408 15 H 3.992891 5.219966 3.226767 5.236842 5.200278 16 H 3.021039 4.738664 2.859443 4.853935 4.937253 11 12 13 14 15 11 H 0.000000 12 H 1.767270 0.000000 13 C 5.237220 4.853150 0.000000 14 H 5.200251 4.936110 1.097605 0.000000 15 H 6.172058 5.563867 1.100193 1.768838 0.000000 16 H 5.565166 5.456238 1.097956 1.767732 1.767280 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 0.969888 -0.134381 -0.400681 2 6 0 -0.969873 -0.134402 0.400677 3 6 0 -0.688816 1.225322 0.096366 4 6 0 0.688801 1.225333 -0.096363 5 1 0 0.515454 -0.614541 -1.268734 6 1 0 -0.515419 -0.614558 1.268719 7 1 0 -1.399490 2.008619 -0.070606 8 1 0 1.399463 2.008641 0.070617 9 6 0 -2.182621 -0.819868 -0.129678 10 1 0 -2.016340 -1.897545 -0.254934 11 1 0 -3.035972 -0.699926 0.554307 12 1 0 -2.494064 -0.423007 -1.104878 13 6 0 2.182627 -0.819857 0.129680 14 1 0 2.015778 -1.897283 0.256377 15 1 0 3.035570 -0.701290 -0.555050 16 1 0 2.494983 -0.421996 1.104179 --------------------------------------------------------------------- Rotational constants (GHZ): 6.2473926 2.4891232 1.9282982 ********************************************************************** 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 -- -1.07985 -0.97277 -0.93260 -0.78801 -0.75196 Alpha occ. eigenvalues -- -0.67207 -0.57185 -0.56521 -0.54172 -0.51769 Alpha occ. eigenvalues -- -0.51436 -0.49179 -0.45866 -0.45386 -0.44042 Alpha occ. eigenvalues -- -0.34434 -0.31504 Alpha virt. eigenvalues -- 0.02741 0.05025 0.16248 0.17244 0.18474 Alpha virt. eigenvalues -- 0.18954 0.20819 0.20881 0.21113 0.21205 Alpha virt. eigenvalues -- 0.22303 0.22492 0.23325 0.24319 0.24665 Alpha virt. eigenvalues -- 0.24926 0.25083 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.07985 -0.97277 -0.93260 -0.78801 -0.75196 1 1 C 1S 0.40210 -0.32479 0.09676 0.29238 0.30861 2 1PX -0.06586 -0.14375 0.15714 -0.02956 -0.13014 3 1PY 0.09496 0.02485 -0.18147 0.18740 -0.09342 4 1PZ 0.04660 -0.03146 0.01314 -0.06232 -0.07157 5 2 C 1S 0.40210 0.32478 0.09677 -0.29238 0.30860 6 1PX 0.06586 -0.14376 -0.15713 -0.02956 0.13015 7 1PY 0.09496 -0.02485 -0.18146 -0.18740 -0.09342 8 1PZ -0.04660 -0.03146 -0.01314 -0.06233 0.07156 9 3 C 1S 0.43143 0.13538 -0.29510 -0.33623 -0.26106 10 1PX 0.11139 -0.09547 -0.13483 0.20540 -0.05735 11 1PY -0.13809 -0.07044 -0.03184 0.07196 -0.27271 12 1PZ -0.00480 0.01741 0.01492 -0.07536 0.05312 13 4 C 1S 0.43143 -0.13538 -0.29511 0.33623 -0.26106 14 1PX -0.11139 -0.09547 0.13483 0.20541 0.05736 15 1PY -0.13809 0.07043 -0.03184 -0.07196 -0.27271 16 1PZ 0.00480 0.01740 -0.01492 -0.07536 -0.05312 17 5 H 1S 0.16755 -0.10707 0.05471 0.12761 0.23363 18 6 H 1S 0.16755 0.10706 0.05471 -0.12762 0.23363 19 7 H 1S 0.12448 0.06861 -0.10397 -0.19864 -0.22330 20 8 H 1S 0.12448 -0.06861 -0.10397 0.19864 -0.22330 21 9 C 1S 0.19246 0.45323 0.43935 0.24172 -0.18684 22 1PX 0.06728 0.04459 0.00363 -0.11397 0.17280 23 1PY 0.04540 0.03628 -0.01755 -0.11721 0.04102 24 1PZ 0.01736 0.02765 0.01393 -0.06246 0.07657 25 10 H 1S 0.07384 0.19057 0.20854 0.16945 -0.09846 26 11 H 1S 0.07260 0.19939 0.20082 0.13088 -0.13331 27 12 H 1S 0.08330 0.19444 0.18754 0.13379 -0.14528 28 13 C 1S 0.19246 -0.45323 0.43935 -0.24171 -0.18685 29 1PX -0.06729 0.04459 -0.00363 -0.11396 -0.17281 30 1PY 0.04539 -0.03627 -0.01756 0.11721 0.04102 31 1PZ -0.01736 0.02765 -0.01393 -0.06245 -0.07658 32 14 H 1S 0.07385 -0.19057 0.20854 -0.16945 -0.09847 33 15 H 1S 0.07259 -0.19939 0.20084 -0.13091 -0.13327 34 16 H 1S 0.08329 -0.19445 0.18754 -0.13374 -0.14533 6 7 8 9 10 O O O O O Eigenvalues -- -0.67207 -0.57185 -0.56521 -0.54172 -0.51769 1 1 C 1S -0.25531 -0.10934 0.03826 -0.11634 0.02497 2 1PX 0.04248 -0.22751 0.15723 -0.15824 0.00025 3 1PY 0.18714 0.12393 0.27493 0.03586 -0.10730 4 1PZ 0.23134 0.09609 0.16664 -0.28762 0.18593 5 2 C 1S 0.25531 -0.10933 0.03828 0.11633 0.02499 6 1PX 0.04248 0.22750 -0.15726 -0.15823 -0.00029 7 1PY -0.18715 0.12394 0.27493 -0.03591 -0.10723 8 1PZ 0.23133 -0.09610 -0.16668 -0.28756 -0.18597 9 3 C 1S -0.23885 -0.03849 -0.03331 -0.10578 -0.00388 10 1PX 0.18731 0.32892 -0.24758 0.05752 -0.09237 11 1PY -0.11894 -0.27153 -0.24283 -0.15891 0.07790 12 1PZ 0.12198 -0.01543 0.03436 -0.13571 -0.06239 13 4 C 1S 0.23884 -0.03849 -0.03330 0.10579 -0.00384 14 1PX 0.18731 -0.32892 0.24759 0.05746 0.09240 15 1PY 0.11894 -0.27152 -0.24279 0.15897 0.07798 16 1PZ 0.12198 0.01542 -0.03437 -0.13571 0.06240 17 5 H 1S -0.29770 -0.08412 -0.19817 0.14603 -0.04142 18 6 H 1S 0.29770 -0.08412 -0.19820 -0.14598 -0.04146 19 7 H 1S -0.25813 -0.30014 -0.02939 -0.15392 0.09072 20 8 H 1S 0.25813 -0.30014 -0.02936 0.15393 0.09080 21 9 C 1S -0.05088 0.03854 0.00005 -0.00403 0.00277 22 1PX 0.13263 -0.15798 -0.06012 0.32839 0.34680 23 1PY -0.02362 -0.14018 0.34444 0.22969 -0.05347 24 1PZ 0.16140 -0.22629 -0.09723 -0.18182 -0.37208 25 10 H 1S -0.00959 0.11236 -0.23040 -0.11062 0.10668 26 11 H 1S -0.02747 -0.00364 0.01473 -0.24091 -0.35839 27 12 H 1S -0.14291 0.14479 0.15093 0.10131 0.15269 28 13 C 1S 0.05088 0.03855 0.00006 0.00403 0.00277 29 1PX 0.13262 0.15799 0.06017 0.32842 -0.34691 30 1PY 0.02361 -0.14019 0.34438 -0.22971 -0.05368 31 1PZ 0.16140 0.22626 0.09722 -0.18187 0.37210 32 14 H 1S 0.00969 0.11248 -0.23024 0.11031 0.10730 33 15 H 1S 0.02734 -0.00364 0.01441 0.24115 -0.35853 34 16 H 1S 0.14293 0.14467 0.15114 -0.10121 0.15223 11 12 13 14 15 O O O O O Eigenvalues -- -0.51436 -0.49179 -0.45866 -0.45386 -0.44042 1 1 C 1S -0.00928 0.03215 0.01233 0.00625 -0.02399 2 1PX -0.00295 -0.21962 -0.19144 -0.18565 -0.02169 3 1PY -0.18190 0.16362 -0.13528 0.22291 -0.30368 4 1PZ 0.03815 -0.11863 -0.23000 -0.12416 -0.18220 5 2 C 1S 0.00926 -0.03215 0.01232 0.00626 0.02399 6 1PX -0.00294 -0.21960 0.19146 0.18564 -0.02173 7 1PY 0.18192 -0.16362 -0.13527 0.22297 0.30365 8 1PZ 0.03825 -0.11859 0.23002 0.12412 -0.18222 9 3 C 1S -0.05558 -0.03747 -0.04430 -0.00701 0.04416 10 1PX 0.06911 -0.03470 0.01205 -0.43080 0.02889 11 1PY -0.16291 0.13243 0.17251 -0.10561 -0.31835 12 1PZ 0.12395 -0.19725 0.01139 0.09106 0.11072 13 4 C 1S 0.05559 0.03747 -0.04432 -0.00701 -0.04416 14 1PX 0.06901 -0.03472 -0.01206 0.43081 0.02882 15 1PY 0.16291 -0.13244 0.17250 -0.10553 0.31835 16 1PZ 0.12392 -0.19726 -0.01136 -0.09104 0.11073 17 5 H 1S 0.02600 0.10362 0.26435 0.06929 0.22201 18 6 H 1S -0.02596 -0.10360 0.26435 0.06926 -0.22203 19 7 H 1S -0.16170 0.08729 0.06945 0.15201 -0.19593 20 8 H 1S 0.16165 -0.08731 0.06944 0.15205 0.19591 21 9 C 1S 0.00277 0.01482 -0.03074 -0.05468 -0.00340 22 1PX -0.32185 0.05717 -0.22974 -0.17022 0.00625 23 1PY 0.36386 0.15408 0.22607 -0.30063 -0.24117 24 1PZ 0.02118 0.43808 -0.26035 -0.09465 0.18779 25 10 H 1S -0.29059 -0.13561 -0.18910 0.18975 0.17106 26 11 H 1S 0.21758 0.18675 0.01726 0.00280 0.06457 27 12 H 1S 0.14378 -0.24514 0.27675 -0.00883 -0.20632 28 13 C 1S -0.00278 -0.01482 -0.03073 -0.05468 0.00341 29 1PX -0.32170 0.05721 0.22974 0.17020 0.00622 30 1PY -0.36381 -0.15410 0.22612 -0.30065 0.24118 31 1PZ 0.02101 0.43805 0.26036 0.09465 0.18776 32 14 H 1S 0.29060 0.13599 -0.18891 0.18974 -0.17084 33 15 H 1S -0.21703 -0.18681 0.01685 0.00298 -0.06491 34 16 H 1S -0.14429 0.24485 0.27695 -0.00898 0.20639 16 17 18 19 20 O O V V V Eigenvalues -- -0.34434 -0.31504 0.02741 0.05025 0.16248 1 1 C 1S 0.09698 -0.03171 0.09872 -0.04596 0.12960 2 1PX -0.22813 0.35540 -0.41749 0.19149 0.31984 3 1PY 0.00582 0.20333 -0.25177 0.04663 -0.27797 4 1PZ 0.03927 -0.42011 0.42452 -0.18380 0.11948 5 2 C 1S -0.09698 -0.03171 -0.09872 -0.04596 -0.12961 6 1PX -0.22812 -0.35540 -0.41749 -0.19148 0.31984 7 1PY -0.00583 0.20332 0.25176 0.04662 0.27798 8 1PZ 0.03926 0.42012 0.42453 0.18380 0.11948 9 3 C 1S -0.00352 0.05024 -0.05984 0.00746 0.06559 10 1PX 0.03685 0.12222 -0.05961 -0.01978 0.25488 11 1PY 0.20714 -0.01277 -0.03665 -0.15915 0.11435 12 1PZ 0.57710 0.26958 -0.20793 -0.61681 -0.08834 13 4 C 1S 0.00352 0.05024 0.05984 0.00746 -0.06559 14 1PX 0.03686 -0.12221 -0.05961 0.01979 0.25488 15 1PY -0.20714 -0.01277 0.03665 -0.15915 -0.11435 16 1PZ 0.57710 -0.26957 -0.20792 0.61682 -0.08835 17 5 H 1S 0.14102 0.04675 0.00943 0.10942 0.00852 18 6 H 1S -0.14103 0.04675 -0.00942 0.10942 -0.00852 19 7 H 1S 0.03824 -0.11167 -0.04900 0.01497 0.02617 20 8 H 1S -0.03824 -0.11167 0.04900 0.01497 -0.02617 21 9 C 1S 0.05573 0.01621 0.00616 -0.03205 0.13710 22 1PX 0.16081 0.10864 0.02511 -0.04005 0.33136 23 1PY 0.06982 -0.02632 -0.00633 -0.03023 0.20045 24 1PZ 0.02067 -0.09867 -0.01068 -0.01701 0.13554 25 10 H 1S -0.00657 0.06613 0.06653 0.02449 0.07636 26 11 H 1S -0.06305 -0.14137 -0.11014 -0.04682 0.05967 27 12 H 1S -0.00463 0.05513 0.02762 0.01442 0.04381 28 13 C 1S -0.05573 0.01621 -0.00616 -0.03205 -0.13710 29 1PX 0.16079 -0.10863 0.02511 0.04004 0.33133 30 1PY -0.06985 -0.02632 0.00633 -0.03024 -0.20050 31 1PZ 0.02067 0.09867 -0.01067 0.01701 0.13553 32 14 H 1S 0.00652 0.06631 -0.06666 0.02454 -0.07638 33 15 H 1S 0.06305 -0.14135 0.11010 -0.04681 -0.05969 34 16 H 1S 0.00468 0.05495 -0.02746 0.01436 -0.04377 21 22 23 24 25 V V V V V Eigenvalues -- 0.17244 0.18474 0.18954 0.20819 0.20881 1 1 C 1S -0.19106 0.26633 -0.29378 0.13785 -0.15030 2 1PX -0.34188 0.03767 -0.13663 0.00231 0.05914 3 1PY 0.25188 0.34626 -0.19803 -0.04683 0.01250 4 1PZ -0.17557 0.13078 -0.13689 -0.08361 0.06106 5 2 C 1S -0.19106 0.26628 0.29380 -0.13791 -0.15031 6 1PX 0.34187 -0.03767 -0.13661 0.00235 -0.05908 7 1PY 0.25188 0.34627 0.19806 0.04672 0.01251 8 1PZ 0.17558 -0.13078 -0.13688 -0.08357 -0.06115 9 3 C 1S -0.07804 -0.18891 -0.05285 -0.09469 0.06419 10 1PX -0.00461 0.07655 0.37800 -0.21769 -0.04064 11 1PY 0.04662 0.38163 0.29811 -0.01059 -0.03683 12 1PZ -0.08136 -0.10468 -0.06284 0.03482 0.01503 13 4 C 1S -0.07804 -0.18891 0.05282 0.09471 0.06430 14 1PX 0.00460 -0.07657 0.37799 -0.21770 0.04055 15 1PY 0.04663 0.38164 -0.29808 0.01048 -0.03681 16 1PZ 0.08136 0.10469 -0.06283 0.03477 -0.01499 17 5 H 1S -0.01980 0.05842 -0.01705 -0.20316 0.19994 18 6 H 1S -0.01980 0.05845 0.01703 0.20313 0.19999 19 7 H 1S 0.02139 -0.11072 0.08662 -0.05529 -0.05203 20 8 H 1S 0.02139 -0.11071 -0.08662 0.05536 -0.05208 21 9 C 1S 0.13390 -0.05211 -0.07072 0.00734 -0.00055 22 1PX 0.36071 -0.10927 -0.20032 0.00338 0.19714 23 1PY 0.21663 0.08157 0.00518 0.31390 0.00201 24 1PZ 0.15825 -0.09169 -0.12332 -0.22540 -0.36089 25 10 H 1S 0.08931 0.16761 0.10296 0.29079 -0.08047 26 11 H 1S 0.06301 -0.00042 -0.02726 0.10564 0.39535 27 12 H 1S 0.06805 -0.13789 -0.13813 -0.35341 -0.29627 28 13 C 1S 0.13390 -0.05212 0.07072 -0.00731 -0.00055 29 1PX -0.36068 0.10929 -0.20031 0.00357 -0.19740 30 1PY 0.21668 0.08155 -0.00516 -0.31353 0.00168 31 1PZ -0.15825 0.09173 -0.12335 -0.22550 0.36111 32 14 H 1S 0.08936 0.16749 -0.10284 -0.29000 -0.08149 33 15 H 1S 0.06301 -0.00013 0.02701 -0.10650 0.39591 34 16 H 1S 0.06800 -0.13806 0.13827 0.35345 -0.29585 26 27 28 29 30 V V V V V Eigenvalues -- 0.21113 0.21205 0.22303 0.22492 0.23325 1 1 C 1S -0.01417 -0.18377 -0.22900 -0.21492 0.02490 2 1PX -0.06152 0.01647 0.15071 0.06639 -0.00612 3 1PY -0.04876 -0.10757 -0.01460 0.12421 -0.29538 4 1PZ 0.04696 0.06772 0.15281 0.24560 -0.23130 5 2 C 1S 0.01398 -0.18375 0.22888 -0.21501 -0.02489 6 1PX -0.06161 -0.01649 0.15070 -0.06645 -0.00614 7 1PY 0.04872 -0.10758 0.01463 0.12421 0.29537 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0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.05664 17 5 H 1S 0.00000 0.85774 18 6 H 1S 0.00000 0.00000 0.85774 19 7 H 1S 0.00000 0.00000 0.00000 0.84772 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.84772 21 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 11 H 1S 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 C 1S 1.08093 22 1PX 0.00000 1.09992 23 1PY 0.00000 0.00000 1.14985 24 1PZ 0.00000 0.00000 0.00000 1.16752 25 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.84272 26 11 H 1S 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 11 H 1S 0.83675 27 12 H 1S 0.00000 0.83946 28 13 C 1S 0.00000 0.00000 1.08093 29 1PX 0.00000 0.00000 0.00000 1.09991 30 1PY 0.00000 0.00000 0.00000 0.00000 1.14986 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PZ 1.16751 32 14 H 1S 0.00000 0.84271 33 15 H 1S 0.00000 0.00000 0.83677 34 16 H 1S 0.00000 0.00000 0.00000 0.83947 Gross orbital populations: 1 1 1 C 1S 1.12463 2 1PX 0.93802 3 1PY 0.97325 4 1PZ 1.03047 5 2 C 1S 1.12463 6 1PX 0.93802 7 1PY 0.97325 8 1PZ 1.03047 9 3 C 1S 1.10917 10 1PX 1.02088 11 1PY 1.02432 12 1PZ 1.05665 13 4 C 1S 1.10917 14 1PX 1.02087 15 1PY 1.02432 16 1PZ 1.05664 17 5 H 1S 0.85774 18 6 H 1S 0.85774 19 7 H 1S 0.84772 20 8 H 1S 0.84772 21 9 C 1S 1.08093 22 1PX 1.09992 23 1PY 1.14985 24 1PZ 1.16752 25 10 H 1S 0.84272 26 11 H 1S 0.83675 27 12 H 1S 0.83946 28 13 C 1S 1.08093 29 1PX 1.09991 30 1PY 1.14986 31 1PZ 1.16751 32 14 H 1S 0.84271 33 15 H 1S 0.83677 34 16 H 1S 0.83947 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.066376 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.066376 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.211009 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.211003 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.857745 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857744 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.847716 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.847716 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.498216 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.842723 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.836754 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839465 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 C 4.498214 0.000000 0.000000 0.000000 14 H 0.000000 0.842709 0.000000 0.000000 15 H 0.000000 0.000000 0.836767 0.000000 16 H 0.000000 0.000000 0.000000 0.839466 Mulliken charges: 1 1 C -0.066376 2 C -0.066376 3 C -0.211009 4 C -0.211003 5 H 0.142255 6 H 0.142256 7 H 0.152284 8 H 0.152284 9 C -0.498216 10 H 0.157277 11 H 0.163246 12 H 0.160535 13 C -0.498214 14 H 0.157291 15 H 0.163233 16 H 0.160534 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.075879 2 C 0.075880 3 C -0.058725 4 C -0.058719 9 C -0.017157 13 C -0.017157 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -1.2180 Z= 0.0000 Tot= 1.2180 N-N= 1.409695026420D+02 E-N=-2.399798459741D+02 KE=-2.096832823656D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.079851 -1.087447 2 O -0.972767 -0.995686 3 O -0.932604 -0.949111 4 O -0.788012 -0.801218 5 O -0.751962 -0.769641 6 O -0.672069 -0.691648 7 O -0.571849 -0.555146 8 O -0.565211 -0.542949 9 O -0.541720 -0.533687 10 O -0.517691 -0.516796 11 O -0.514356 -0.514589 12 O -0.491792 -0.480165 13 O -0.458658 -0.469750 14 O -0.453858 -0.421798 15 O -0.440419 -0.445690 16 O -0.344336 -0.358042 17 O -0.315042 -0.350800 18 V 0.027406 -0.265091 19 V 0.050251 -0.251330 20 V 0.162480 -0.163612 21 V 0.172440 -0.162037 22 V 0.184736 -0.184796 23 V 0.189543 -0.170161 24 V 0.208190 -0.221747 25 V 0.208810 -0.230191 26 V 0.211134 -0.218110 27 V 0.212045 -0.217228 28 V 0.223027 -0.240773 29 V 0.224924 -0.231235 30 V 0.233246 -0.178177 31 V 0.243191 -0.215722 32 V 0.246655 -0.225287 33 V 0.249263 -0.218448 34 V 0.250827 -0.211636 Total kinetic energy from orbitals=-2.096832823656D+01 1|1| IMPERIAL COLLEGE-CHWS-266|FTS|RPM6|ZDO|C6H10|XLT15|06-Feb-2018|0| |# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ul trafine pop=full gfprint||Title Card Required||0,1|C,0.9858301393,-0.1 254765845,-0.3596698481|C,-0.9858537234,-0.1251305002,0.3595740325|C,- 0.6927272185,1.2342725108,0.0653874855|C,0.6917644424,1.2345550623,-0. 0693563858|H,0.5683881011,-0.6070401158,-1.2453429504|H,-0.5680698503, -0.6038816975,1.2466078229|H,-1.3960293565,2.0170534828,-0.1323806575| H,1.3945307052,2.018377279,0.1261839232|C,-2.1750450461,-0.8118223122, -0.2202322955|H,-2.0032933898,-1.8896093624,-0.3368610692|H,-3.0563905 345,-0.6912517341,0.4271655434|H,-2.4454194862,-0.4164611041,-1.208208 6581|C,2.1754716189,-0.809725165,0.2220979619|H,2.0038126039,-1.887036 9743,0.3432176622|H,3.0563605819,-0.6917886354,-0.4264008753|H,2.44652 14126,-0.4103671495,1.2082783082||Version=EM64W-G09RevD.01|State=1-A|H F=0.0832199|RMSD=4.533e-009|RMSF=2.030e-006|Dipole=0.000122,-0.4792087 ,0.0006807|PG=C01 [X(C6H10)]||@ SILVERMAN'S PARADOX - IF MURPHY'S LAW CAN GO WRONG, IT WILL. Job cpu time: 0 days 0 hours 1 minutes 35.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 20:52:39 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\ts.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.9858301393,-0.1254765845,-0.3596698481 C,0,-0.9858537234,-0.1251305002,0.3595740325 C,0,-0.6927272185,1.2342725108,0.0653874855 C,0,0.6917644424,1.2345550623,-0.0693563858 H,0,0.5683881011,-0.6070401158,-1.2453429504 H,0,-0.5680698503,-0.6038816975,1.2466078229 H,0,-1.3960293565,2.0170534828,-0.1323806575 H,0,1.3945307052,2.018377279,0.1261839232 C,0,-2.1750450461,-0.8118223122,-0.2202322955 H,0,-2.0032933898,-1.8896093624,-0.3368610692 H,0,-3.0563905345,-0.6912517341,0.4271655434 H,0,-2.4454194862,-0.4164611041,-1.2082086581 C,0,2.1754716189,-0.809725165,0.2220979619 H,0,2.0038126039,-1.8870369743,0.3432176622 H,0,3.0563605819,-0.6917886354,-0.4264008753 H,0,2.4465214126,-0.4103671495,1.2082783082 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.4214 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.0911 calculate D2E/DX2 analytically ! ! R3 R(1,13) 1.4906 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4214 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.0911 calculate D2E/DX2 analytically ! ! R6 R(2,9) 1.4906 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.391 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.0707 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0707 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0976 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.1002 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.098 calculate D2E/DX2 analytically ! ! R13 R(13,14) 1.0976 calculate D2E/DX2 analytically ! ! R14 R(13,15) 1.1002 calculate D2E/DX2 analytically ! ! R15 R(13,16) 1.098 calculate D2E/DX2 analytically ! ! A1 A(4,1,5) 120.5916 calculate D2E/DX2 analytically ! ! A2 A(4,1,13) 121.6422 calculate D2E/DX2 analytically ! ! A3 A(5,1,13) 114.8052 calculate D2E/DX2 analytically ! ! A4 A(3,2,6) 120.5914 calculate D2E/DX2 analytically ! ! A5 A(3,2,9) 121.6411 calculate D2E/DX2 analytically ! ! A6 A(6,2,9) 114.8062 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 103.0319 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 127.0089 calculate D2E/DX2 analytically ! ! A9 A(4,3,7) 129.4724 calculate D2E/DX2 analytically ! ! A10 A(1,4,3) 103.0322 calculate D2E/DX2 analytically ! ! A11 A(1,4,8) 127.0085 calculate D2E/DX2 analytically ! ! A12 A(3,4,8) 129.4724 calculate D2E/DX2 analytically ! ! A13 A(2,9,10) 111.6452 calculate D2E/DX2 analytically ! ! A14 A(2,9,11) 111.0831 calculate D2E/DX2 analytically ! ! A15 A(2,9,12) 112.3699 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 107.187 calculate D2E/DX2 analytically ! ! A17 A(10,9,12) 107.2479 calculate D2E/DX2 analytically ! ! A18 A(11,9,12) 107.0236 calculate D2E/DX2 analytically ! ! A19 A(1,13,14) 111.642 calculate D2E/DX2 analytically ! ! A20 A(1,13,15) 111.0847 calculate D2E/DX2 analytically ! ! A21 A(1,13,16) 112.3718 calculate D2E/DX2 analytically ! ! A22 A(14,13,15) 107.1862 calculate D2E/DX2 analytically ! ! A23 A(14,13,16) 107.2473 calculate D2E/DX2 analytically ! ! A24 A(15,13,16) 107.0247 calculate D2E/DX2 analytically ! ! D1 D(5,1,4,3) 60.1831 calculate D2E/DX2 analytically ! ! D2 D(5,1,4,8) -127.2494 calculate D2E/DX2 analytically ! ! D3 D(13,1,4,3) -140.2992 calculate D2E/DX2 analytically ! ! D4 D(13,1,4,8) 32.2683 calculate D2E/DX2 analytically ! ! D5 D(4,1,13,14) 150.797 calculate D2E/DX2 analytically ! ! D6 D(4,1,13,15) -89.6204 calculate D2E/DX2 analytically ! ! D7 D(4,1,13,16) 30.2493 calculate D2E/DX2 analytically ! ! D8 D(5,1,13,14) -48.5829 calculate D2E/DX2 analytically ! ! D9 D(5,1,13,15) 70.9997 calculate D2E/DX2 analytically ! ! D10 D(5,1,13,16) -169.1306 calculate D2E/DX2 analytically ! ! D11 D(6,2,3,4) 60.1824 calculate D2E/DX2 analytically ! ! D12 D(6,2,3,7) -127.2499 calculate D2E/DX2 analytically ! ! D13 D(9,2,3,4) -140.3004 calculate D2E/DX2 analytically ! ! D14 D(9,2,3,7) 32.2672 calculate D2E/DX2 analytically ! ! D15 D(3,2,9,10) 150.8864 calculate D2E/DX2 analytically ! ! D16 D(3,2,9,11) -89.5289 calculate D2E/DX2 analytically ! ! D17 D(3,2,9,12) 30.3369 calculate D2E/DX2 analytically ! ! D18 D(6,2,9,10) -48.4943 calculate D2E/DX2 analytically ! ! D19 D(6,2,9,11) 71.0904 calculate D2E/DX2 analytically ! ! D20 D(6,2,9,12) -169.0438 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,1) 21.8484 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,8) -150.4612 calculate D2E/DX2 analytically ! ! D23 D(7,3,4,1) -150.4615 calculate D2E/DX2 analytically ! ! D24 D(7,3,4,8) 37.2288 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.985830 -0.125477 -0.359670 2 6 0 -0.985854 -0.125131 0.359574 3 6 0 -0.692727 1.234273 0.065387 4 6 0 0.691764 1.234555 -0.069356 5 1 0 0.568388 -0.607040 -1.245343 6 1 0 -0.568070 -0.603882 1.246608 7 1 0 -1.396029 2.017053 -0.132381 8 1 0 1.394531 2.018377 0.126184 9 6 0 -2.175045 -0.811822 -0.220232 10 1 0 -2.003293 -1.889609 -0.336861 11 1 0 -3.056391 -0.691252 0.427166 12 1 0 -2.445419 -0.416461 -1.208209 13 6 0 2.175472 -0.809725 0.222098 14 1 0 2.003813 -1.887037 0.343218 15 1 0 3.056361 -0.691789 -0.426401 16 1 0 2.446521 -0.410367 1.208278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.098773 0.000000 3 C 2.201624 1.421424 0.000000 4 C 1.421423 2.201620 1.391033 0.000000 5 H 1.091136 2.285533 2.588215 2.188524 0.000000 6 H 2.285521 1.091135 2.188523 2.588203 2.738862 7 H 3.211752 2.235893 1.070744 2.230506 3.461718 8 H 2.235889 3.211748 2.230507 1.070744 3.075128 9 C 3.237537 1.490603 2.542705 3.525482 2.935850 10 H 3.470957 2.152578 3.411455 4.134646 3.013946 11 H 4.156773 2.147600 3.070087 4.243104 3.992918 12 H 3.546571 2.161747 2.723766 3.723542 3.020056 13 C 1.490603 3.237522 3.525486 2.542718 2.185676 14 H 2.152541 3.470257 4.134137 3.411162 2.494466 15 H 2.147617 4.156724 4.243492 3.070765 2.620659 16 H 2.161769 3.547232 3.723697 2.723470 3.096179 6 7 8 9 10 6 H 0.000000 7 H 3.075130 0.000000 8 H 3.461704 2.802514 0.000000 9 C 2.185687 2.935493 4.568578 0.000000 10 H 2.494060 3.958863 5.199229 1.097600 0.000000 11 H 2.621232 3.225649 5.219519 1.100196 1.768845 12 H 3.096077 2.860178 4.738593 1.097957 1.767735 13 C 2.935815 4.568583 2.935512 4.372946 4.352087 14 H 3.012836 5.198754 3.958609 4.351599 4.064408 15 H 3.992891 5.219966 3.226767 5.236842 5.200278 16 H 3.021039 4.738664 2.859443 4.853935 4.937253 11 12 13 14 15 11 H 0.000000 12 H 1.767270 0.000000 13 C 5.237220 4.853150 0.000000 14 H 5.200251 4.936110 1.097605 0.000000 15 H 6.172058 5.563867 1.100193 1.768838 0.000000 16 H 5.565166 5.456238 1.097956 1.767732 1.767280 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 0.969888 -0.134381 -0.400681 2 6 0 -0.969873 -0.134402 0.400677 3 6 0 -0.688816 1.225322 0.096366 4 6 0 0.688801 1.225333 -0.096363 5 1 0 0.515454 -0.614541 -1.268734 6 1 0 -0.515419 -0.614558 1.268719 7 1 0 -1.399490 2.008619 -0.070606 8 1 0 1.399463 2.008641 0.070617 9 6 0 -2.182621 -0.819868 -0.129678 10 1 0 -2.016340 -1.897545 -0.254934 11 1 0 -3.035972 -0.699926 0.554307 12 1 0 -2.494064 -0.423007 -1.104878 13 6 0 2.182627 -0.819857 0.129680 14 1 0 2.015778 -1.897283 0.256377 15 1 0 3.035570 -0.701290 -0.555050 16 1 0 2.494983 -0.421996 1.104179 --------------------------------------------------------------------- Rotational constants (GHZ): 6.2473926 2.4891232 1.9282982 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.832822485867 -0.253943249901 -0.757178264169 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -1.832795003002 -0.253982403580 0.757169902114 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -1.301673610838 2.315522103490 0.182106179289 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 1.301645124005 2.315544500666 -0.182100052663 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 0.974067004833 -1.161314058492 -2.397559004706 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 H6 Shell 6 S 6 bf 18 - 18 -0.974001097576 -1.161345369671 2.397531473814 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 H7 Shell 7 S 6 bf 19 - 19 -2.644652845562 3.795739712222 -0.133426005983 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 20 - 20 2.644602146556 3.795781044080 0.133446413245 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C9 Shell 9 SP 6 bf 21 - 24 -4.124555286243 -1.549326006813 -0.245056686426 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H10 Shell 10 S 6 bf 25 - 25 -3.810329608305 -3.585840283192 -0.481754578676 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 26 - 26 -5.737155816787 -1.322669285013 1.047488944814 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 27 - 27 -4.713098810457 -0.799368128558 -2.087917101713 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 C13 Shell 13 SP 6 bf 28 - 31 4.124567674627 -1.549304324302 0.245059777941 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 H14 Shell 14 S 6 bf 32 - 32 3.809268739586 -3.585344475387 0.484481902368 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 33 - 33 5.736396493122 -1.325245158934 -1.048892308390 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 34 - 34 4.714835488097 -0.797457714408 2.086595128710 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 140.9695026420 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.832198984004E-01 A.U. after 2 cycles NFock= 1 Conv=0.84D-09 -V/T= 1.0040 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.29D-01 Max=4.25D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.47D-02 Max=3.60D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=1.27D-02 Max=1.07D-01 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=1.95D-03 Max=1.53D-02 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=2.38D-04 Max=9.81D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=3.21D-05 Max=1.89D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=3.57D-06 Max=1.50D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 39 RMS=4.64D-07 Max=2.10D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 13 RMS=6.42D-08 Max=3.31D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=7.70D-09 Max=4.54D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 51.93 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 -- -1.07985 -0.97277 -0.93260 -0.78801 -0.75196 Alpha occ. eigenvalues -- -0.67207 -0.57185 -0.56521 -0.54172 -0.51769 Alpha occ. eigenvalues -- -0.51436 -0.49179 -0.45866 -0.45386 -0.44042 Alpha occ. eigenvalues -- -0.34434 -0.31504 Alpha virt. eigenvalues -- 0.02741 0.05025 0.16248 0.17244 0.18474 Alpha virt. eigenvalues -- 0.18954 0.20819 0.20881 0.21113 0.21205 Alpha virt. eigenvalues -- 0.22303 0.22492 0.23325 0.24319 0.24665 Alpha virt. eigenvalues -- 0.24926 0.25083 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.07985 -0.97277 -0.93260 -0.78801 -0.75196 1 1 C 1S 0.40210 -0.32479 0.09676 0.29238 0.30861 2 1PX -0.06586 -0.14375 0.15714 -0.02956 -0.13014 3 1PY 0.09496 0.02485 -0.18147 0.18740 -0.09342 4 1PZ 0.04660 -0.03146 0.01314 -0.06232 -0.07157 5 2 C 1S 0.40210 0.32478 0.09677 -0.29238 0.30860 6 1PX 0.06586 -0.14376 -0.15713 -0.02956 0.13015 7 1PY 0.09496 -0.02485 -0.18146 -0.18740 -0.09342 8 1PZ -0.04660 -0.03146 -0.01314 -0.06233 0.07156 9 3 C 1S 0.43143 0.13538 -0.29510 -0.33623 -0.26106 10 1PX 0.11139 -0.09547 -0.13483 0.20540 -0.05735 11 1PY -0.13809 -0.07044 -0.03184 0.07196 -0.27271 12 1PZ -0.00480 0.01741 0.01492 -0.07536 0.05312 13 4 C 1S 0.43143 -0.13538 -0.29511 0.33623 -0.26106 14 1PX -0.11139 -0.09547 0.13483 0.20541 0.05736 15 1PY -0.13809 0.07043 -0.03184 -0.07196 -0.27271 16 1PZ 0.00480 0.01740 -0.01492 -0.07536 -0.05312 17 5 H 1S 0.16755 -0.10707 0.05471 0.12761 0.23363 18 6 H 1S 0.16755 0.10706 0.05471 -0.12762 0.23363 19 7 H 1S 0.12448 0.06861 -0.10397 -0.19864 -0.22330 20 8 H 1S 0.12448 -0.06861 -0.10397 0.19864 -0.22330 21 9 C 1S 0.19246 0.45323 0.43935 0.24172 -0.18684 22 1PX 0.06728 0.04459 0.00363 -0.11397 0.17280 23 1PY 0.04540 0.03628 -0.01755 -0.11721 0.04102 24 1PZ 0.01736 0.02765 0.01393 -0.06246 0.07657 25 10 H 1S 0.07384 0.19057 0.20854 0.16945 -0.09846 26 11 H 1S 0.07260 0.19939 0.20082 0.13088 -0.13331 27 12 H 1S 0.08330 0.19444 0.18754 0.13379 -0.14528 28 13 C 1S 0.19246 -0.45323 0.43935 -0.24171 -0.18685 29 1PX -0.06729 0.04459 -0.00363 -0.11396 -0.17281 30 1PY 0.04539 -0.03627 -0.01756 0.11721 0.04102 31 1PZ -0.01736 0.02765 -0.01393 -0.06245 -0.07658 32 14 H 1S 0.07385 -0.19057 0.20854 -0.16945 -0.09847 33 15 H 1S 0.07259 -0.19939 0.20084 -0.13091 -0.13327 34 16 H 1S 0.08329 -0.19445 0.18754 -0.13374 -0.14533 6 7 8 9 10 O O O O O Eigenvalues -- -0.67207 -0.57185 -0.56521 -0.54172 -0.51769 1 1 C 1S -0.25531 -0.10934 0.03826 -0.11634 0.02497 2 1PX 0.04248 -0.22751 0.15723 -0.15824 0.00025 3 1PY 0.18714 0.12393 0.27493 0.03586 -0.10730 4 1PZ 0.23134 0.09609 0.16664 -0.28762 0.18593 5 2 C 1S 0.25531 -0.10933 0.03828 0.11633 0.02499 6 1PX 0.04248 0.22750 -0.15726 -0.15823 -0.00029 7 1PY -0.18715 0.12394 0.27493 -0.03591 -0.10723 8 1PZ 0.23133 -0.09610 -0.16668 -0.28756 -0.18597 9 3 C 1S -0.23885 -0.03849 -0.03331 -0.10578 -0.00388 10 1PX 0.18731 0.32892 -0.24758 0.05752 -0.09237 11 1PY -0.11894 -0.27153 -0.24283 -0.15891 0.07790 12 1PZ 0.12198 -0.01543 0.03436 -0.13571 -0.06239 13 4 C 1S 0.23884 -0.03849 -0.03330 0.10579 -0.00384 14 1PX 0.18731 -0.32892 0.24759 0.05746 0.09240 15 1PY 0.11894 -0.27152 -0.24279 0.15897 0.07798 16 1PZ 0.12198 0.01542 -0.03437 -0.13571 0.06240 17 5 H 1S -0.29770 -0.08412 -0.19817 0.14603 -0.04142 18 6 H 1S 0.29770 -0.08412 -0.19820 -0.14598 -0.04146 19 7 H 1S -0.25813 -0.30014 -0.02939 -0.15392 0.09072 20 8 H 1S 0.25813 -0.30014 -0.02936 0.15393 0.09080 21 9 C 1S -0.05088 0.03854 0.00005 -0.00403 0.00277 22 1PX 0.13263 -0.15798 -0.06012 0.32839 0.34680 23 1PY -0.02362 -0.14018 0.34444 0.22969 -0.05347 24 1PZ 0.16140 -0.22629 -0.09723 -0.18182 -0.37208 25 10 H 1S -0.00959 0.11236 -0.23040 -0.11062 0.10668 26 11 H 1S -0.02747 -0.00364 0.01473 -0.24091 -0.35839 27 12 H 1S -0.14291 0.14479 0.15093 0.10131 0.15269 28 13 C 1S 0.05088 0.03855 0.00006 0.00403 0.00277 29 1PX 0.13262 0.15799 0.06017 0.32842 -0.34691 30 1PY 0.02361 -0.14019 0.34438 -0.22971 -0.05368 31 1PZ 0.16140 0.22626 0.09722 -0.18187 0.37210 32 14 H 1S 0.00969 0.11248 -0.23024 0.11031 0.10730 33 15 H 1S 0.02734 -0.00364 0.01441 0.24115 -0.35853 34 16 H 1S 0.14293 0.14467 0.15114 -0.10121 0.15223 11 12 13 14 15 O O O O O Eigenvalues -- -0.51436 -0.49179 -0.45866 -0.45386 -0.44042 1 1 C 1S -0.00928 0.03215 0.01233 0.00625 -0.02399 2 1PX -0.00295 -0.21962 -0.19144 -0.18565 -0.02169 3 1PY -0.18190 0.16362 -0.13528 0.22291 -0.30368 4 1PZ 0.03815 -0.11863 -0.23000 -0.12416 -0.18220 5 2 C 1S 0.00926 -0.03215 0.01232 0.00626 0.02399 6 1PX -0.00294 -0.21960 0.19146 0.18564 -0.02173 7 1PY 0.18192 -0.16362 -0.13527 0.22297 0.30365 8 1PZ 0.03825 -0.11859 0.23002 0.12412 -0.18222 9 3 C 1S -0.05558 -0.03747 -0.04430 -0.00701 0.04416 10 1PX 0.06911 -0.03470 0.01205 -0.43080 0.02889 11 1PY -0.16291 0.13243 0.17251 -0.10561 -0.31835 12 1PZ 0.12395 -0.19725 0.01139 0.09106 0.11072 13 4 C 1S 0.05559 0.03747 -0.04432 -0.00701 -0.04416 14 1PX 0.06901 -0.03472 -0.01206 0.43081 0.02882 15 1PY 0.16291 -0.13244 0.17250 -0.10553 0.31835 16 1PZ 0.12392 -0.19726 -0.01136 -0.09104 0.11073 17 5 H 1S 0.02600 0.10362 0.26435 0.06929 0.22201 18 6 H 1S -0.02596 -0.10360 0.26435 0.06926 -0.22203 19 7 H 1S -0.16170 0.08729 0.06945 0.15201 -0.19593 20 8 H 1S 0.16165 -0.08731 0.06944 0.15205 0.19591 21 9 C 1S 0.00277 0.01482 -0.03074 -0.05468 -0.00340 22 1PX -0.32185 0.05717 -0.22974 -0.17022 0.00625 23 1PY 0.36386 0.15408 0.22607 -0.30063 -0.24117 24 1PZ 0.02118 0.43808 -0.26035 -0.09465 0.18779 25 10 H 1S -0.29059 -0.13561 -0.18910 0.18975 0.17106 26 11 H 1S 0.21758 0.18675 0.01726 0.00280 0.06457 27 12 H 1S 0.14378 -0.24514 0.27675 -0.00883 -0.20632 28 13 C 1S -0.00278 -0.01482 -0.03073 -0.05468 0.00341 29 1PX -0.32170 0.05721 0.22974 0.17020 0.00622 30 1PY -0.36381 -0.15410 0.22612 -0.30065 0.24118 31 1PZ 0.02101 0.43805 0.26036 0.09465 0.18776 32 14 H 1S 0.29060 0.13599 -0.18891 0.18974 -0.17084 33 15 H 1S -0.21703 -0.18681 0.01685 0.00298 -0.06491 34 16 H 1S -0.14429 0.24485 0.27695 -0.00898 0.20639 16 17 18 19 20 O O V V V Eigenvalues -- -0.34434 -0.31504 0.02741 0.05025 0.16248 1 1 C 1S 0.09698 -0.03171 0.09872 -0.04596 0.12960 2 1PX -0.22813 0.35540 -0.41749 0.19149 0.31984 3 1PY 0.00582 0.20333 -0.25177 0.04663 -0.27797 4 1PZ 0.03927 -0.42011 0.42452 -0.18380 0.11948 5 2 C 1S -0.09698 -0.03171 -0.09872 -0.04596 -0.12961 6 1PX -0.22812 -0.35540 -0.41749 -0.19148 0.31984 7 1PY -0.00583 0.20332 0.25176 0.04662 0.27798 8 1PZ 0.03926 0.42012 0.42453 0.18380 0.11948 9 3 C 1S -0.00352 0.05024 -0.05984 0.00746 0.06559 10 1PX 0.03685 0.12222 -0.05961 -0.01978 0.25488 11 1PY 0.20714 -0.01277 -0.03665 -0.15915 0.11435 12 1PZ 0.57710 0.26958 -0.20793 -0.61681 -0.08834 13 4 C 1S 0.00352 0.05024 0.05984 0.00746 -0.06559 14 1PX 0.03686 -0.12221 -0.05961 0.01979 0.25488 15 1PY -0.20714 -0.01277 0.03665 -0.15915 -0.11435 16 1PZ 0.57710 -0.26957 -0.20792 0.61682 -0.08835 17 5 H 1S 0.14102 0.04675 0.00943 0.10942 0.00852 18 6 H 1S -0.14103 0.04675 -0.00942 0.10942 -0.00852 19 7 H 1S 0.03824 -0.11167 -0.04900 0.01497 0.02617 20 8 H 1S -0.03824 -0.11167 0.04900 0.01497 -0.02617 21 9 C 1S 0.05573 0.01621 0.00616 -0.03205 0.13710 22 1PX 0.16081 0.10864 0.02511 -0.04005 0.33136 23 1PY 0.06982 -0.02632 -0.00633 -0.03023 0.20045 24 1PZ 0.02067 -0.09867 -0.01068 -0.01701 0.13554 25 10 H 1S -0.00657 0.06613 0.06653 0.02449 0.07636 26 11 H 1S -0.06305 -0.14137 -0.11014 -0.04682 0.05967 27 12 H 1S -0.00463 0.05513 0.02762 0.01442 0.04381 28 13 C 1S -0.05573 0.01621 -0.00616 -0.03205 -0.13710 29 1PX 0.16079 -0.10863 0.02511 0.04004 0.33133 30 1PY -0.06985 -0.02632 0.00633 -0.03024 -0.20050 31 1PZ 0.02067 0.09867 -0.01067 0.01701 0.13553 32 14 H 1S 0.00652 0.06631 -0.06666 0.02454 -0.07638 33 15 H 1S 0.06305 -0.14135 0.11010 -0.04681 -0.05969 34 16 H 1S 0.00468 0.05495 -0.02746 0.01436 -0.04377 21 22 23 24 25 V V V V V Eigenvalues -- 0.17244 0.18474 0.18954 0.20819 0.20881 1 1 C 1S -0.19106 0.26632 -0.29378 0.13785 -0.15030 2 1PX -0.34188 0.03767 -0.13663 0.00231 0.05914 3 1PY 0.25188 0.34626 -0.19803 -0.04683 0.01251 4 1PZ -0.17557 0.13078 -0.13689 -0.08361 0.06107 5 2 C 1S -0.19106 0.26628 0.29380 -0.13791 -0.15031 6 1PX 0.34187 -0.03767 -0.13661 0.00235 -0.05908 7 1PY 0.25188 0.34627 0.19806 0.04672 0.01251 8 1PZ 0.17558 -0.13078 -0.13688 -0.08357 -0.06115 9 3 C 1S -0.07804 -0.18891 -0.05285 -0.09469 0.06419 10 1PX -0.00461 0.07655 0.37800 -0.21769 -0.04064 11 1PY 0.04662 0.38163 0.29811 -0.01059 -0.03683 12 1PZ -0.08136 -0.10468 -0.06284 0.03482 0.01503 13 4 C 1S -0.07804 -0.18891 0.05282 0.09471 0.06430 14 1PX 0.00460 -0.07657 0.37799 -0.21770 0.04055 15 1PY 0.04663 0.38164 -0.29808 0.01048 -0.03681 16 1PZ 0.08136 0.10469 -0.06283 0.03477 -0.01499 17 5 H 1S -0.01980 0.05842 -0.01705 -0.20316 0.19994 18 6 H 1S -0.01980 0.05845 0.01703 0.20313 0.19999 19 7 H 1S 0.02139 -0.11072 0.08662 -0.05529 -0.05203 20 8 H 1S 0.02139 -0.11071 -0.08662 0.05536 -0.05208 21 9 C 1S 0.13390 -0.05211 -0.07072 0.00734 -0.00055 22 1PX 0.36071 -0.10927 -0.20032 0.00338 0.19714 23 1PY 0.21663 0.08157 0.00518 0.31390 0.00201 24 1PZ 0.15825 -0.09169 -0.12332 -0.22540 -0.36089 25 10 H 1S 0.08931 0.16761 0.10296 0.29079 -0.08047 26 11 H 1S 0.06301 -0.00042 -0.02726 0.10564 0.39535 27 12 H 1S 0.06805 -0.13789 -0.13813 -0.35341 -0.29627 28 13 C 1S 0.13390 -0.05212 0.07072 -0.00731 -0.00055 29 1PX -0.36068 0.10929 -0.20031 0.00357 -0.19740 30 1PY 0.21668 0.08155 -0.00516 -0.31353 0.00168 31 1PZ -0.15825 0.09173 -0.12336 -0.22550 0.36111 32 14 H 1S 0.08936 0.16749 -0.10284 -0.29000 -0.08149 33 15 H 1S 0.06301 -0.00013 0.02701 -0.10649 0.39591 34 16 H 1S 0.06800 -0.13805 0.13827 0.35345 -0.29585 26 27 28 29 30 V V V V V Eigenvalues -- 0.21113 0.21205 0.22303 0.22492 0.23325 1 1 C 1S -0.01417 -0.18377 -0.22900 -0.21492 0.02490 2 1PX -0.06152 0.01647 0.15071 0.06639 -0.00612 3 1PY -0.04876 -0.10757 -0.01460 0.12421 -0.29538 4 1PZ 0.04696 0.06772 0.15281 0.24560 -0.23130 5 2 C 1S 0.01398 -0.18375 0.22888 -0.21501 -0.02489 6 1PX -0.06161 -0.01649 0.15070 -0.06645 -0.00614 7 1PY 0.04872 -0.10758 0.01463 0.12421 0.29537 8 1PZ 0.04687 -0.06774 0.15270 -0.24566 -0.23129 9 3 C 1S 0.00480 0.08211 -0.39017 0.12564 -0.32242 10 1PX 0.02417 -0.03361 -0.14936 -0.11666 -0.22812 11 1PY 0.03009 -0.12574 -0.05919 0.10200 0.16279 12 1PZ -0.02324 0.06974 0.02306 0.02213 0.02922 13 4 C 1S -0.00471 0.08195 0.39022 0.12550 0.32242 14 1PX 0.02422 0.03386 -0.14932 0.11664 -0.22812 15 1PY -0.03017 -0.12574 0.05920 0.10195 -0.16279 16 1PZ -0.02327 -0.06976 0.02303 -0.02214 0.02922 17 5 H 1S 0.00077 0.15750 0.33105 0.40116 -0.29179 18 6 H 1S -0.00052 0.15746 -0.33087 0.40131 0.29177 19 7 H 1S -0.01274 0.01204 0.27474 -0.24823 0.00616 20 8 H 1S 0.01270 0.01203 -0.27482 -0.24808 -0.00616 21 9 C 1S -0.00970 0.01204 -0.10122 0.03219 -0.00419 22 1PX 0.24389 -0.16901 0.03485 0.01934 0.06345 23 1PY -0.21912 0.37416 0.05759 -0.11095 -0.14050 24 1PZ -0.31344 -0.00062 -0.02273 0.19524 0.14562 25 10 H 1S -0.28945 0.38609 0.11101 -0.11661 -0.11225 26 11 H 1S 0.42737 -0.18540 0.09619 -0.11151 -0.02398 27 12 H 1S -0.13123 -0.20982 0.02874 0.18130 0.17870 28 13 C 1S 0.00966 0.01197 0.10125 0.03217 0.00416 29 1PX 0.24381 0.16893 0.03492 -0.01934 0.06344 30 1PY 0.21927 0.37434 -0.05751 -0.11098 0.14045 31 1PZ -0.31306 0.00098 -0.02284 -0.19531 0.14560 32 14 H 1S 0.29006 0.38626 -0.11085 -0.11637 0.11205 33 15 H 1S -0.42689 -0.18455 -0.09642 -0.11180 0.02425 34 16 H 1S 0.13021 -0.21068 -0.02871 0.18139 -0.17872 31 32 33 34 V V V V Eigenvalues -- 0.24319 0.24665 0.24926 0.25083 1 1 C 1S -0.15341 -0.07047 0.03742 0.10285 2 1PX 0.04553 0.00208 -0.13029 -0.16428 3 1PY 0.02077 0.14692 -0.05717 0.05924 4 1PZ 0.03900 0.07382 -0.14253 -0.08862 5 2 C 1S 0.15340 -0.07049 0.03745 -0.10286 6 1PX 0.04552 -0.00209 0.13030 -0.16427 7 1PY -0.02077 0.14693 -0.05716 -0.05925 8 1PZ 0.03899 -0.07383 0.14253 -0.08862 9 3 C 1S 0.12752 -0.21917 0.18708 0.04231 10 1PX -0.20160 0.18029 -0.17961 0.16666 11 1PY 0.31730 -0.10420 0.11899 -0.16468 12 1PZ -0.04513 0.04303 -0.07113 0.03144 13 4 C 1S -0.12757 -0.21916 0.18707 -0.04231 14 1PX -0.20164 -0.18028 0.17959 0.16666 15 1PY -0.31735 -0.10419 0.11894 0.16468 16 1PZ -0.04515 -0.04303 0.07113 0.03145 17 5 H 1S 0.14970 0.15255 -0.15677 -0.15139 18 6 H 1S -0.14968 0.15259 -0.15679 0.15138 19 7 H 1S -0.42107 0.33367 -0.30912 0.15878 20 8 H 1S 0.42116 0.33364 -0.30906 -0.15878 21 9 C 1S -0.21773 0.31399 0.32847 -0.38542 22 1PX 0.03726 -0.07050 -0.08184 0.10116 23 1PY 0.03287 -0.07566 0.00065 0.04022 24 1PZ 0.02977 -0.01743 -0.07455 0.05411 25 10 H 1S 0.14827 -0.22764 -0.17432 0.23349 26 11 H 1S 0.13148 -0.20418 -0.19125 0.23819 27 12 H 1S 0.15173 -0.19253 -0.25364 0.26585 28 13 C 1S 0.21771 0.31396 0.32848 0.38544 29 1PX 0.03727 0.07050 0.08185 0.10116 30 1PY -0.03283 -0.07564 0.00066 -0.04022 31 1PZ 0.02979 0.01742 0.07455 0.05411 32 14 H 1S -0.14822 -0.22758 -0.17435 -0.23351 33 15 H 1S -0.13148 -0.20421 -0.19120 -0.23818 34 16 H 1S -0.15175 -0.19249 -0.25369 -0.26587 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12463 2 1PX -0.03672 0.93802 3 1PY -0.02215 0.02440 0.97325 4 1PZ -0.04290 0.02622 0.02848 1.03047 5 2 C 1S 0.00147 -0.10461 -0.06040 0.07550 1.12463 6 1PX 0.10461 -0.34149 -0.17229 0.30431 0.03672 7 1PY -0.06040 0.17228 0.07663 -0.17037 -0.02215 8 1PZ -0.07550 0.30432 0.17038 -0.26500 0.04290 9 3 C 1S -0.01213 -0.00869 0.00491 0.00179 0.27219 10 1PX -0.00489 -0.01769 -0.00673 -0.00001 -0.15560 11 1PY 0.01542 0.00876 -0.01428 -0.00095 -0.48964 12 1PZ 0.02458 0.03330 -0.00227 -0.07270 0.01346 13 4 C 1S 0.27219 -0.02991 0.47526 0.05778 -0.01213 14 1PX 0.15561 0.03728 0.19253 0.07978 0.00489 15 1PY -0.48964 0.17217 -0.54609 -0.24149 0.01542 16 1PZ -0.01346 -0.29218 -0.32099 0.48073 -0.02458 17 5 H 1S 0.58020 -0.35137 -0.34143 -0.61544 0.01001 18 6 H 1S 0.01001 -0.01556 -0.00706 0.03120 0.58020 19 7 H 1S 0.05310 -0.05351 0.02478 0.06213 -0.01155 20 8 H 1S -0.01155 0.00155 -0.03146 0.00035 0.05310 21 9 C 1S -0.00054 0.00798 0.01187 0.00122 0.22798 22 1PX -0.00514 0.03324 0.02955 -0.02705 0.39326 23 1PY 0.01103 -0.01316 -0.00160 0.01249 0.22145 24 1PZ 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1.02432 12 1PZ 0.00796 1.05665 13 4 C 1S 0.06181 -0.04906 1.10917 14 1PX -0.08294 0.11466 0.05364 1.02087 15 1PY 0.07279 -0.14560 0.06501 0.02631 1.02432 16 1PZ 0.14560 0.69876 -0.01605 0.03644 -0.00795 17 5 H 1S 0.02756 0.10511 -0.01389 -0.00661 0.03977 18 6 H 1S 0.03977 0.02054 -0.00493 -0.00208 0.02756 19 7 H 1S 0.56861 -0.12568 -0.01167 0.02891 -0.00831 20 8 H 1S -0.00831 -0.00041 0.59211 0.52088 0.56862 21 9 C 1S 0.01338 0.01440 0.02322 -0.02449 -0.01182 22 1PX 0.03391 0.04423 0.02606 -0.02771 -0.01411 23 1PY 0.02426 -0.01831 0.02037 -0.02205 -0.00649 24 1PZ 0.00202 -0.02429 0.01591 -0.01705 -0.00737 25 10 H 1S -0.03737 0.04889 -0.00460 0.00770 -0.00157 26 11 H 1S -0.02698 -0.07064 0.00197 -0.00345 0.00256 27 12 H 1S 0.02342 0.01620 0.00209 -0.00413 0.00081 28 13 C 1S -0.01182 -0.03847 -0.01034 -0.01749 0.01338 29 1PX 0.01411 0.04897 0.00038 0.01953 -0.03391 30 1PY -0.00649 -0.03313 -0.02455 -0.00861 0.02425 31 1PZ 0.00737 0.01819 -0.00016 0.00400 -0.00202 32 14 H 1S -0.00157 0.00779 0.04189 0.01652 -0.03732 33 15 H 1S 0.00256 -0.00600 -0.00190 0.00885 -0.02704 34 16 H 1S 0.00082 0.00505 -0.01052 -0.00528 0.02343 16 17 18 19 20 16 1PZ 1.05664 17 5 H 1S -0.02054 0.85774 18 6 H 1S -0.10511 -0.01539 0.85774 19 7 H 1S 0.00041 0.00478 0.05112 0.84772 20 8 H 1S 0.12569 0.05112 0.00478 0.01532 0.84772 21 9 C 1S 0.03847 0.00740 -0.01498 -0.00619 -0.00810 22 1PX 0.04898 0.01203 -0.03108 -0.00206 -0.01349 23 1PY 0.03312 0.00629 -0.00750 -0.00119 -0.00543 24 1PZ 0.01819 0.00059 -0.01944 -0.00274 -0.00061 25 10 H 1S -0.00778 0.00435 -0.00915 0.00170 0.00054 26 11 H 1S 0.00601 0.00237 0.00718 0.00279 0.01106 27 12 H 1S -0.00506 0.00493 0.06302 0.00930 -0.00530 28 13 C 1S -0.01440 -0.01498 0.00740 -0.00810 -0.00620 29 1PX 0.04423 0.03108 -0.01203 0.01349 0.00206 30 1PY 0.01830 -0.00750 0.00629 -0.00543 -0.00119 31 1PZ -0.02429 0.01944 -0.00059 0.00061 0.00274 32 14 H 1S -0.04899 -0.00911 0.00437 0.00053 0.00170 33 15 H 1S 0.07062 0.00712 0.00237 0.01107 0.00278 34 16 H 1S -0.01609 0.06304 0.00491 -0.00529 0.00932 21 22 23 24 25 21 9 C 1S 1.08093 22 1PX -0.02252 1.09992 23 1PY -0.01345 -0.04392 1.14985 24 1PZ -0.01201 -0.03003 -0.02376 1.16752 25 10 H 1S 0.49971 0.15503 -0.82634 -0.08330 0.84272 26 11 H 1S 0.49403 -0.63939 0.10201 0.53946 0.03249 27 12 H 1S 0.49798 -0.21698 0.32764 -0.75124 0.02614 28 13 C 1S 0.00176 0.00354 0.00099 -0.00010 0.00171 29 1PX -0.00354 -0.00745 -0.00111 0.00122 -0.00570 30 1PY 0.00099 0.00111 -0.00029 -0.00006 -0.00051 31 1PZ 0.00009 0.00122 0.00006 -0.00025 0.00212 32 14 H 1S 0.00172 0.00571 -0.00051 -0.00212 0.00481 33 15 H 1S -0.00201 -0.00806 0.00148 0.00373 -0.00764 34 16 H 1S -0.00017 0.00133 -0.00039 -0.00062 0.00181 26 27 28 29 30 26 11 H 1S 0.83675 27 12 H 1S 0.03057 0.83946 28 13 C 1S -0.00202 -0.00017 1.08093 29 1PX 0.00806 -0.00134 0.02252 1.09991 30 1PY 0.00148 -0.00039 -0.01344 0.04393 1.14986 31 1PZ -0.00373 0.00062 0.01201 -0.03002 0.02377 32 14 H 1S -0.00765 0.00183 0.49970 -0.15546 -0.82614 33 15 H 1S 0.01271 -0.00250 0.49404 0.63906 0.10095 34 16 H 1S -0.00248 0.00045 0.49799 0.21769 0.32843 31 32 33 34 31 1PZ 1.16751 32 14 H 1S 0.08442 0.84271 33 15 H 1S -0.54004 0.03250 0.83677 34 16 H 1S 0.75070 0.02615 0.03055 0.83947 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12463 2 1PX 0.00000 0.93802 3 1PY 0.00000 0.00000 0.97325 4 1PZ 0.00000 0.00000 0.00000 1.03047 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.12463 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 11 H 1S 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.93802 7 1PY 0.00000 0.97325 8 1PZ 0.00000 0.00000 1.03047 9 3 C 1S 0.00000 0.00000 0.00000 1.10917 10 1PX 0.00000 0.00000 0.00000 0.00000 1.02088 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 11 H 1S 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 1.02432 12 1PZ 0.00000 1.05665 13 4 C 1S 0.00000 0.00000 1.10917 14 1PX 0.00000 0.00000 0.00000 1.02087 15 1PY 0.00000 0.00000 0.00000 0.00000 1.02432 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 11 H 1S 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.05664 17 5 H 1S 0.00000 0.85774 18 6 H 1S 0.00000 0.00000 0.85774 19 7 H 1S 0.00000 0.00000 0.00000 0.84772 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.84772 21 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 11 H 1S 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 C 1S 1.08093 22 1PX 0.00000 1.09992 23 1PY 0.00000 0.00000 1.14985 24 1PZ 0.00000 0.00000 0.00000 1.16752 25 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.84272 26 11 H 1S 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 11 H 1S 0.83675 27 12 H 1S 0.00000 0.83946 28 13 C 1S 0.00000 0.00000 1.08093 29 1PX 0.00000 0.00000 0.00000 1.09991 30 1PY 0.00000 0.00000 0.00000 0.00000 1.14986 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PZ 1.16751 32 14 H 1S 0.00000 0.84271 33 15 H 1S 0.00000 0.00000 0.83677 34 16 H 1S 0.00000 0.00000 0.00000 0.83947 Gross orbital populations: 1 1 1 C 1S 1.12463 2 1PX 0.93802 3 1PY 0.97325 4 1PZ 1.03047 5 2 C 1S 1.12463 6 1PX 0.93802 7 1PY 0.97325 8 1PZ 1.03047 9 3 C 1S 1.10917 10 1PX 1.02088 11 1PY 1.02432 12 1PZ 1.05665 13 4 C 1S 1.10917 14 1PX 1.02087 15 1PY 1.02432 16 1PZ 1.05664 17 5 H 1S 0.85774 18 6 H 1S 0.85774 19 7 H 1S 0.84772 20 8 H 1S 0.84772 21 9 C 1S 1.08093 22 1PX 1.09992 23 1PY 1.14985 24 1PZ 1.16752 25 10 H 1S 0.84272 26 11 H 1S 0.83675 27 12 H 1S 0.83946 28 13 C 1S 1.08093 29 1PX 1.09991 30 1PY 1.14986 31 1PZ 1.16751 32 14 H 1S 0.84271 33 15 H 1S 0.83677 34 16 H 1S 0.83947 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.066376 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.066376 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.211009 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.211003 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.857745 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857744 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.847716 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.847716 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.498216 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.842723 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.836754 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839465 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 C 4.498214 0.000000 0.000000 0.000000 14 H 0.000000 0.842709 0.000000 0.000000 15 H 0.000000 0.000000 0.836767 0.000000 16 H 0.000000 0.000000 0.000000 0.839466 Mulliken charges: 1 1 C -0.066376 2 C -0.066376 3 C -0.211009 4 C -0.211003 5 H 0.142255 6 H 0.142256 7 H 0.152284 8 H 0.152284 9 C -0.498216 10 H 0.157277 11 H 0.163246 12 H 0.160535 13 C -0.498214 14 H 0.157291 15 H 0.163233 16 H 0.160534 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.075879 2 C 0.075880 3 C -0.058725 4 C -0.058719 9 C -0.017157 13 C -0.017157 APT charges: 1 1 C 0.086460 2 C 0.086471 3 C -0.237418 4 C -0.237418 5 H 0.098934 6 H 0.098933 7 H 0.185844 8 H 0.185846 9 C -0.701658 10 H 0.189492 11 H 0.192701 12 H 0.185597 13 C -0.701648 14 H 0.189495 15 H 0.192691 16 H 0.185600 Sum of APT charges = -0.00008 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.185394 2 C 0.185404 3 C -0.051574 4 C -0.051572 9 C -0.133867 13 C -0.133862 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -1.2180 Z= 0.0000 Tot= 1.2180 N-N= 1.409695026420D+02 E-N=-2.399798459747D+02 KE=-2.096832823644D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.079851 -1.087447 2 O -0.972767 -0.995686 3 O -0.932604 -0.949111 4 O -0.788012 -0.801218 5 O -0.751962 -0.769641 6 O -0.672069 -0.691648 7 O -0.571849 -0.555146 8 O -0.565211 -0.542949 9 O -0.541720 -0.533687 10 O -0.517691 -0.516796 11 O -0.514356 -0.514589 12 O -0.491792 -0.480165 13 O -0.458658 -0.469750 14 O -0.453858 -0.421798 15 O -0.440419 -0.445690 16 O -0.344336 -0.358042 17 O -0.315042 -0.350800 18 V 0.027406 -0.265091 19 V 0.050251 -0.251330 20 V 0.162480 -0.163612 21 V 0.172440 -0.162037 22 V 0.184736 -0.184796 23 V 0.189543 -0.170161 24 V 0.208190 -0.221747 25 V 0.208810 -0.230191 26 V 0.211134 -0.218110 27 V 0.212045 -0.217228 28 V 0.223027 -0.240773 29 V 0.224924 -0.231235 30 V 0.233246 -0.178177 31 V 0.243191 -0.215722 32 V 0.246655 -0.225287 33 V 0.249263 -0.218448 34 V 0.250827 -0.211636 Total kinetic energy from orbitals=-2.096832823644D+01 Exact polarizability: 76.357 -0.002 51.531 -8.696 0.001 27.906 Approx polarizability: 53.515 -0.001 39.118 -6.965 0.000 19.285 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 --- -639.2839 -2.7421 -1.1728 -0.5535 0.0788 0.3328 Low frequencies --- 2.5688 48.1590 49.2652 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 7.3024086 14.8730069 8.0273508 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 -- -639.2839 48.1589 49.2650 Red. masses -- 3.4789 1.0147 1.0484 Frc consts -- 0.8377 0.0014 0.0015 IR Inten -- 21.4493 0.4403 0.1669 Atom AN X Y Z X Y Z X Y Z 1 6 0.25 0.11 -0.08 0.00 0.00 -0.01 0.00 0.02 0.00 2 6 -0.25 0.11 0.08 0.00 0.00 0.01 0.00 -0.02 0.00 3 6 -0.07 -0.10 -0.05 0.00 0.00 0.00 -0.01 -0.01 0.03 4 6 0.07 -0.10 0.05 0.00 0.00 0.00 -0.01 0.01 0.03 5 1 -0.21 -0.20 0.33 -0.01 0.00 0.00 0.00 0.03 -0.01 6 1 0.21 -0.20 -0.34 0.01 -0.01 0.00 0.00 -0.03 -0.01 7 1 0.03 -0.07 -0.37 0.00 0.00 0.01 -0.01 -0.01 0.05 8 1 -0.03 -0.07 0.37 0.00 0.00 0.00 -0.01 0.01 0.05 9 6 -0.12 0.01 0.04 -0.01 0.01 0.01 0.01 0.00 -0.02 10 1 0.00 0.03 0.04 -0.16 -0.06 0.39 -0.14 -0.07 0.34 11 1 -0.18 -0.08 -0.02 -0.11 0.37 -0.18 -0.11 0.34 -0.22 12 1 -0.09 -0.01 0.01 0.23 -0.26 -0.17 0.25 -0.25 -0.20 13 6 0.12 0.01 -0.04 0.01 0.01 -0.01 0.01 0.00 -0.02 14 1 0.00 0.03 -0.04 0.16 -0.06 -0.38 -0.14 0.07 0.34 15 1 0.17 -0.08 0.02 0.11 0.36 0.17 -0.11 -0.35 -0.23 16 1 0.09 -0.01 -0.01 -0.22 -0.25 0.17 0.26 0.25 -0.21 4 5 6 A A A Frequencies -- 198.9986 219.9502 341.9843 Red. masses -- 2.4250 2.3126 2.7518 Frc consts -- 0.0566 0.0659 0.1896 IR Inten -- 3.1721 1.1259 4.3969 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.10 0.00 -0.08 -0.10 0.14 0.04 0.03 -0.18 2 6 0.00 0.10 0.00 -0.08 0.10 0.14 -0.04 0.03 0.18 3 6 -0.02 0.08 -0.08 -0.02 0.06 -0.01 0.01 -0.01 0.17 4 6 0.02 0.08 0.08 -0.02 -0.06 -0.01 -0.01 -0.01 -0.17 5 1 -0.04 0.20 -0.04 -0.21 -0.22 0.26 -0.14 -0.13 0.02 6 1 0.04 0.20 0.04 -0.21 0.22 0.26 0.14 -0.13 -0.02 7 1 -0.01 0.05 -0.24 0.03 0.08 -0.13 0.01 0.03 0.31 8 1 0.01 0.05 0.24 0.03 -0.08 -0.13 -0.01 0.03 -0.31 9 6 0.13 -0.15 0.04 0.09 -0.01 -0.10 0.10 0.00 -0.07 10 1 0.34 -0.13 0.17 0.26 0.02 -0.13 0.24 0.02 -0.12 11 1 0.08 -0.23 -0.01 -0.07 -0.17 -0.26 -0.08 -0.14 -0.28 12 1 0.09 -0.31 -0.02 0.22 0.01 -0.14 0.31 0.04 -0.12 13 6 -0.13 -0.15 -0.04 0.09 0.01 -0.10 -0.10 0.00 0.07 14 1 -0.34 -0.13 -0.17 0.26 -0.02 -0.13 -0.24 0.02 0.12 15 1 -0.08 -0.23 0.01 -0.07 0.17 -0.26 0.08 -0.14 0.28 16 1 -0.09 -0.31 0.02 0.22 -0.01 -0.14 -0.31 0.04 0.12 7 8 9 A A A Frequencies -- 401.8772 493.0027 610.1118 Red. masses -- 2.4285 2.2947 3.7875 Frc consts -- 0.2311 0.3286 0.8307 IR Inten -- 2.0016 0.0053 4.0955 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.10 0.12 0.08 0.03 0.12 -0.09 0.08 0.07 2 6 0.08 -0.10 0.12 -0.08 0.03 -0.12 -0.09 -0.08 0.07 3 6 -0.08 -0.11 -0.06 0.02 0.08 0.11 0.24 -0.15 -0.01 4 6 -0.08 0.11 -0.06 -0.02 0.08 -0.11 0.24 0.15 -0.01 5 1 0.03 0.06 0.14 0.05 -0.05 0.16 -0.24 0.11 0.13 6 1 0.03 -0.06 0.14 -0.05 -0.05 -0.16 -0.24 -0.11 0.13 7 1 -0.23 -0.28 -0.25 0.05 0.20 0.48 0.24 -0.19 -0.30 8 1 -0.23 0.28 -0.25 -0.05 0.20 -0.48 0.24 0.19 -0.30 9 6 0.02 0.11 -0.02 -0.09 -0.09 -0.01 -0.12 -0.09 -0.03 10 1 -0.16 0.10 -0.17 0.01 -0.09 0.10 -0.07 -0.09 -0.04 11 1 -0.01 0.17 -0.07 -0.04 -0.11 0.06 -0.20 -0.17 -0.12 12 1 0.15 0.30 0.01 -0.21 -0.23 -0.02 -0.04 -0.09 -0.05 13 6 0.02 -0.11 -0.02 0.09 -0.09 0.01 -0.12 0.09 -0.03 14 1 -0.16 -0.10 -0.17 -0.01 -0.09 -0.10 -0.07 0.09 -0.04 15 1 -0.01 -0.17 -0.07 0.04 -0.11 -0.06 -0.20 0.17 -0.12 16 1 0.15 -0.30 0.01 0.21 -0.23 0.02 -0.04 0.09 -0.05 10 11 12 A A A Frequencies -- 730.0808 856.3301 885.8151 Red. masses -- 1.3150 1.2819 1.1287 Frc consts -- 0.4130 0.5538 0.5218 IR Inten -- 21.6869 13.8136 59.5511 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 0.07 0.03 0.01 -0.05 -0.02 -0.04 0.00 2 6 0.05 0.01 -0.07 0.03 -0.01 -0.05 -0.02 0.04 0.00 3 6 -0.02 -0.01 0.02 -0.01 0.03 0.08 -0.01 0.00 0.05 4 6 0.02 -0.01 -0.02 -0.01 -0.03 0.08 -0.01 0.00 0.05 5 1 -0.39 -0.34 0.42 -0.26 -0.19 0.22 0.22 0.29 -0.29 6 1 0.39 -0.34 -0.42 -0.26 0.19 0.22 0.22 -0.29 -0.29 7 1 -0.04 -0.04 -0.06 -0.01 -0.08 -0.44 -0.03 -0.10 -0.43 8 1 0.04 -0.04 0.06 -0.01 0.08 -0.44 -0.03 0.10 -0.43 9 6 0.07 0.02 -0.01 0.02 -0.01 -0.04 0.00 0.04 0.01 10 1 0.02 0.01 0.03 -0.12 -0.03 0.05 0.22 0.05 0.08 11 1 0.14 0.09 0.08 0.18 0.13 0.18 -0.06 -0.10 -0.05 12 1 -0.02 -0.01 0.01 -0.18 -0.06 0.02 0.00 -0.09 -0.04 13 6 -0.07 0.02 0.01 0.02 0.01 -0.04 0.00 -0.04 0.01 14 1 -0.02 0.01 -0.03 -0.12 0.03 0.05 0.22 -0.05 0.08 15 1 -0.14 0.09 -0.08 0.18 -0.13 0.18 -0.06 0.10 -0.05 16 1 0.02 -0.01 -0.01 -0.18 0.05 0.02 0.00 0.09 -0.04 13 14 15 A A A Frequencies -- 898.1007 979.5012 980.5619 Red. masses -- 1.6265 1.3634 1.2745 Frc consts -- 0.7730 0.7707 0.7220 IR Inten -- 14.0739 24.1770 33.9989 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 0.00 0.01 -0.02 0.01 0.01 -0.02 2 6 -0.01 0.00 0.01 0.00 0.01 0.02 0.01 -0.01 -0.02 3 6 0.00 -0.03 -0.16 -0.01 0.06 0.01 0.01 -0.06 -0.01 4 6 0.00 -0.03 0.16 0.01 0.06 -0.01 0.01 0.06 -0.01 5 1 -0.16 -0.02 0.09 -0.15 0.04 0.05 -0.18 -0.06 0.12 6 1 0.16 -0.02 -0.09 0.14 0.04 -0.05 -0.19 0.05 0.12 7 1 0.09 0.20 0.60 0.03 0.08 -0.09 -0.16 -0.16 0.21 8 1 -0.09 0.20 -0.60 -0.04 0.08 0.09 -0.16 0.16 0.21 9 6 0.02 0.01 0.03 0.00 -0.11 0.01 0.00 0.09 -0.02 10 1 0.02 0.02 -0.04 -0.47 -0.11 -0.25 0.39 0.09 0.22 11 1 -0.05 -0.01 -0.06 -0.03 0.14 -0.05 0.04 -0.11 0.06 12 1 0.12 0.08 0.01 0.19 0.28 0.08 -0.20 -0.26 -0.07 13 6 -0.02 0.01 -0.03 0.00 -0.11 -0.01 0.00 -0.09 -0.02 14 1 -0.02 0.02 0.04 0.48 -0.11 0.25 0.39 -0.09 0.22 15 1 0.05 -0.01 0.06 0.03 0.14 0.05 0.04 0.11 0.06 16 1 -0.12 0.08 -0.01 -0.19 0.28 -0.08 -0.20 0.26 -0.07 16 17 18 A A A Frequencies -- 1001.5014 1024.0651 1100.9396 Red. masses -- 1.4379 1.5307 1.2032 Frc consts -- 0.8497 0.9458 0.8593 IR Inten -- 0.9362 65.0598 3.7415 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.02 0.05 -0.06 -0.03 0.09 0.01 -0.02 0.05 2 6 0.06 -0.02 -0.05 -0.06 0.03 0.09 -0.01 -0.02 -0.05 3 6 0.00 0.04 0.00 0.01 -0.02 -0.04 0.02 -0.05 0.03 4 6 0.00 0.04 0.00 0.01 0.02 -0.04 -0.02 -0.05 -0.03 5 1 -0.08 -0.05 0.08 0.09 0.26 -0.15 0.04 0.04 -0.01 6 1 0.08 -0.05 -0.08 0.09 -0.26 -0.15 -0.04 0.04 0.01 7 1 -0.10 -0.07 -0.08 0.04 0.04 0.10 0.54 0.38 -0.18 8 1 0.10 -0.07 0.08 0.04 -0.04 0.10 -0.54 0.38 0.18 9 6 -0.08 0.01 0.08 0.05 -0.01 -0.08 0.03 0.02 0.03 10 1 0.19 0.05 -0.08 -0.16 -0.05 0.09 0.08 0.03 -0.01 11 1 -0.37 -0.28 -0.32 0.32 0.23 0.28 -0.02 0.00 -0.03 12 1 0.27 0.05 -0.04 -0.29 -0.09 0.02 0.11 0.06 0.02 13 6 0.08 0.01 -0.08 0.05 0.01 -0.08 -0.03 0.02 -0.03 14 1 -0.19 0.05 0.08 -0.16 0.05 0.09 -0.08 0.03 0.01 15 1 0.37 -0.28 0.32 0.32 -0.23 0.28 0.02 0.00 0.03 16 1 -0.27 0.05 0.04 -0.29 0.09 0.02 -0.11 0.06 -0.02 19 20 21 A A A Frequencies -- 1161.3646 1175.0658 1204.1575 Red. masses -- 2.2259 1.7026 2.1448 Frc consts -- 1.7689 1.3851 1.8323 IR Inten -- 0.3985 31.4326 0.8880 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.02 0.13 0.10 0.07 0.06 0.12 -0.06 0.07 2 6 -0.11 0.02 -0.13 0.10 -0.07 0.06 0.12 0.06 0.07 3 6 -0.01 -0.07 0.05 -0.06 0.03 -0.02 0.04 0.11 -0.01 4 6 0.01 -0.07 -0.05 -0.06 -0.04 -0.02 0.04 -0.11 -0.01 5 1 0.14 0.28 -0.06 0.01 0.10 0.07 0.14 0.00 0.00 6 1 -0.14 0.28 0.06 0.01 -0.09 0.07 0.14 0.00 0.00 7 1 -0.28 -0.29 0.13 0.41 0.43 -0.08 -0.44 -0.32 0.09 8 1 0.28 -0.29 -0.13 0.41 -0.43 -0.08 -0.44 0.32 0.09 9 6 0.10 0.02 0.08 -0.07 0.01 -0.04 -0.10 -0.05 -0.06 10 1 0.02 0.03 -0.09 0.08 0.01 0.08 -0.19 -0.05 -0.04 11 1 0.05 0.13 0.01 -0.05 -0.12 -0.02 -0.09 -0.11 -0.06 12 1 0.29 0.22 0.06 -0.17 -0.18 -0.06 -0.18 -0.14 -0.04 13 6 -0.10 0.02 -0.08 -0.07 -0.01 -0.04 -0.10 0.05 -0.06 14 1 -0.02 0.03 0.09 0.08 -0.01 0.08 -0.19 0.05 -0.04 15 1 -0.05 0.13 -0.01 -0.05 0.12 -0.02 -0.09 0.11 -0.06 16 1 -0.29 0.22 -0.06 -0.17 0.18 -0.06 -0.18 0.14 -0.04 22 23 24 A A A Frequencies -- 1236.7944 1237.0703 1247.4215 Red. masses -- 1.0595 1.0613 1.0618 Frc consts -- 0.9548 0.9569 0.9734 IR Inten -- 54.1142 26.3009 5.8302 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.01 0.00 0.01 0.00 0.00 -0.01 2 6 -0.01 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 5 1 0.03 -0.03 0.01 0.02 -0.02 0.01 0.09 -0.10 0.01 6 1 -0.03 -0.03 -0.01 0.02 0.02 0.01 -0.09 -0.10 -0.01 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 9 6 0.00 0.04 -0.02 0.00 -0.04 0.02 -0.03 0.01 0.03 10 1 -0.30 -0.06 0.27 0.29 0.06 -0.25 0.01 0.06 -0.38 11 1 0.10 -0.46 0.19 -0.11 0.46 -0.20 0.17 0.06 0.24 12 1 0.26 0.05 -0.08 -0.26 -0.03 0.09 0.28 -0.34 -0.22 13 6 0.00 0.04 0.02 0.00 0.04 0.02 0.03 0.01 -0.03 14 1 0.29 -0.06 -0.27 0.30 -0.06 -0.26 -0.01 0.06 0.38 15 1 -0.10 -0.46 -0.19 -0.11 -0.46 -0.20 -0.17 0.06 -0.24 16 1 -0.25 0.05 0.08 -0.27 0.03 0.09 -0.28 -0.33 0.22 25 26 27 A A A Frequencies -- 1248.2963 1268.2713 1276.6201 Red. masses -- 1.0642 1.1029 1.1178 Frc consts -- 0.9770 1.0452 1.0733 IR Inten -- 82.3974 4.5064 0.0259 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.02 0.00 0.01 2 6 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.02 0.00 0.01 3 6 0.00 -0.01 0.00 -0.02 -0.03 0.02 0.00 -0.05 0.03 4 6 0.00 0.01 0.00 0.02 -0.03 -0.02 0.00 0.05 0.03 5 1 0.04 -0.04 0.00 -0.46 0.49 -0.05 0.50 -0.47 0.01 6 1 0.04 0.04 0.00 0.46 0.49 0.05 0.50 0.47 0.01 7 1 0.01 0.00 0.00 0.02 -0.01 0.01 0.07 0.01 -0.03 8 1 0.01 0.00 0.00 -0.02 0.00 -0.01 0.07 -0.01 -0.03 9 6 0.04 -0.01 -0.03 -0.03 0.02 -0.03 -0.02 0.01 -0.03 10 1 -0.03 -0.06 0.40 -0.04 0.01 -0.07 -0.03 0.01 -0.02 11 1 -0.17 -0.08 -0.24 0.02 -0.06 0.04 0.02 -0.02 0.04 12 1 -0.27 0.34 0.22 -0.04 -0.15 -0.09 -0.06 -0.09 -0.05 13 6 0.04 0.01 -0.03 0.03 0.02 0.03 -0.02 -0.01 -0.03 14 1 -0.03 0.06 0.40 0.04 0.01 0.07 -0.03 -0.01 -0.02 15 1 -0.17 0.08 -0.24 -0.02 -0.06 -0.04 0.02 0.02 0.03 16 1 -0.28 -0.34 0.22 0.04 -0.15 0.09 -0.06 0.09 -0.05 28 29 30 A A A Frequencies -- 1331.9814 1333.4749 1457.7605 Red. masses -- 1.2967 1.2643 6.0621 Frc consts -- 1.3555 1.3246 7.5901 IR Inten -- 181.7497 48.0628 7.6498 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 -0.01 -0.01 -0.01 -0.21 0.27 0.03 2 6 -0.01 0.00 -0.01 0.01 -0.01 0.01 0.21 0.27 -0.03 3 6 0.00 -0.01 0.00 -0.01 0.01 0.00 -0.24 -0.21 0.06 4 6 0.00 0.01 0.00 0.01 0.01 0.00 0.24 -0.21 -0.06 5 1 -0.05 0.04 0.00 -0.06 0.04 0.00 0.38 -0.04 -0.13 6 1 -0.05 -0.04 0.00 0.06 0.04 0.00 -0.38 -0.04 0.13 7 1 0.02 0.01 0.00 0.00 0.01 -0.01 0.07 0.09 0.23 8 1 0.02 -0.01 0.00 0.00 0.01 0.01 -0.07 0.09 -0.23 9 6 0.09 0.05 0.05 -0.09 -0.05 -0.04 -0.06 -0.06 -0.03 10 1 -0.36 0.00 -0.21 0.37 0.01 0.20 -0.18 -0.03 -0.03 11 1 -0.18 -0.17 -0.24 0.18 0.17 0.24 -0.04 -0.05 -0.05 12 1 -0.28 -0.33 -0.01 0.28 0.32 0.00 0.01 0.04 0.01 13 6 0.09 -0.05 0.05 0.09 -0.05 0.04 0.06 -0.06 0.03 14 1 -0.36 0.00 -0.21 -0.37 0.01 -0.20 0.18 -0.03 0.03 15 1 -0.18 0.17 -0.24 -0.18 0.17 -0.24 0.04 -0.05 0.05 16 1 -0.28 0.33 -0.01 -0.28 0.32 0.00 -0.01 0.04 -0.01 31 32 33 A A A Frequencies -- 1505.6201 1524.8189 2688.7902 Red. masses -- 6.9094 6.9963 1.0846 Frc consts -- 9.2283 9.5842 4.6201 IR Inten -- 33.9337 0.5933 98.0794 Atom AN X Y Z X Y Z X Y Z 1 6 -0.17 0.36 0.02 -0.08 0.22 0.01 0.00 0.00 0.00 2 6 -0.17 -0.36 0.02 0.08 0.22 -0.01 0.00 0.00 0.00 3 6 0.10 0.30 -0.05 0.44 -0.13 -0.03 0.00 0.00 0.00 4 6 0.10 -0.30 -0.05 -0.44 -0.13 0.03 0.00 0.00 0.00 5 1 0.26 -0.08 0.05 -0.09 0.04 0.11 0.03 0.04 0.07 6 1 0.26 0.08 0.05 0.09 0.04 -0.11 0.03 -0.04 0.07 7 1 -0.30 -0.10 -0.06 0.13 -0.41 -0.02 0.00 0.01 0.00 8 1 -0.30 0.10 -0.06 -0.13 -0.41 0.02 0.00 -0.01 0.00 9 6 0.06 0.06 0.02 -0.05 -0.05 -0.02 -0.03 0.01 0.05 10 1 0.20 0.03 0.06 -0.11 -0.03 -0.05 0.02 -0.22 0.00 11 1 0.04 0.04 0.05 -0.02 -0.01 -0.02 0.47 -0.05 -0.35 12 1 -0.02 -0.03 -0.01 0.02 0.03 0.00 -0.11 0.12 -0.27 13 6 0.06 -0.06 0.02 0.05 -0.05 0.02 -0.03 -0.01 0.05 14 1 0.20 -0.03 0.06 0.11 -0.03 0.05 0.02 0.22 0.00 15 1 0.04 -0.04 0.05 0.02 -0.01 0.02 0.46 0.05 -0.35 16 1 -0.02 0.03 -0.01 -0.02 0.03 0.00 -0.11 -0.12 -0.27 34 35 36 A A A Frequencies -- 2689.1031 2694.0247 2695.0678 Red. masses -- 1.0849 1.0825 1.0832 Frc consts -- 4.6224 4.6290 4.6355 IR Inten -- 6.5697 24.7670 54.5584 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.02 -0.02 -0.04 0.08 0.09 0.16 0.07 0.08 0.14 6 1 0.02 -0.02 0.04 0.08 -0.09 0.16 -0.07 0.08 -0.14 7 1 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 8 1 0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 9 6 -0.03 0.01 0.05 0.02 -0.05 0.02 -0.02 0.05 -0.02 10 1 0.02 -0.23 0.00 -0.06 0.49 0.07 0.06 -0.49 -0.08 11 1 0.47 -0.05 -0.35 -0.05 -0.02 0.06 0.04 0.02 -0.05 12 1 -0.11 0.12 -0.26 -0.13 0.14 -0.40 0.13 -0.14 0.42 13 6 0.03 0.01 -0.05 0.02 0.05 0.02 0.02 0.05 0.02 14 1 -0.02 -0.23 0.00 -0.06 -0.49 0.08 -0.06 -0.49 0.08 15 1 -0.47 -0.05 0.35 -0.05 0.02 0.06 -0.04 0.02 0.05 16 1 0.11 0.12 0.26 -0.13 -0.14 -0.41 -0.13 -0.14 -0.42 37 38 39 A A A Frequencies -- 2725.1224 2731.2709 2784.6654 Red. masses -- 1.0722 1.0711 1.0521 Frc consts -- 4.6915 4.7079 4.8067 IR Inten -- 121.9374 52.4160 0.1630 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.04 -0.02 -0.02 -0.04 0.00 0.00 0.00 2 6 -0.02 0.02 -0.04 0.02 -0.02 0.04 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.03 0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.03 0.01 5 1 0.27 0.30 0.53 0.27 0.30 0.54 0.00 0.00 0.00 6 1 0.27 -0.30 0.53 -0.28 0.30 -0.54 0.00 0.00 0.00 7 1 -0.05 0.06 -0.01 0.04 -0.05 0.01 -0.33 0.37 -0.07 8 1 -0.05 -0.06 -0.01 -0.04 -0.05 -0.01 -0.33 -0.37 -0.07 9 6 0.00 0.01 -0.01 0.00 -0.01 0.01 -0.02 -0.01 -0.01 10 1 0.02 -0.16 -0.03 -0.02 0.14 0.02 -0.05 0.29 0.03 11 1 -0.08 0.02 0.05 0.04 -0.01 -0.03 0.20 -0.03 -0.17 12 1 0.04 -0.03 0.11 -0.03 0.03 -0.09 0.08 -0.11 0.26 13 6 0.00 -0.01 -0.01 0.00 -0.01 -0.01 -0.02 0.01 -0.01 14 1 0.02 0.16 -0.03 0.02 0.13 -0.02 -0.05 -0.29 0.03 15 1 -0.08 -0.02 0.05 -0.04 -0.01 0.03 0.20 0.03 -0.17 16 1 0.04 0.03 0.11 0.03 0.03 0.09 0.08 0.11 0.26 40 41 42 A A A Frequencies -- 2786.4897 2788.1059 2795.0737 Red. masses -- 1.0377 1.0529 1.0777 Frc consts -- 4.7472 4.8223 4.9605 IR Inten -- 60.3362 138.4033 69.6861 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 0.00 2 6 0.00 0.00 0.00 0.01 0.00 0.01 0.01 0.00 0.00 3 6 -0.02 0.02 0.00 0.03 -0.03 0.01 0.04 -0.04 0.01 4 6 0.02 0.02 0.00 0.03 0.03 0.01 -0.04 -0.04 -0.01 5 1 0.01 0.01 0.01 -0.04 -0.05 -0.08 0.03 0.04 0.06 6 1 -0.01 0.01 -0.01 -0.04 0.05 -0.08 -0.03 0.04 -0.06 7 1 0.18 -0.20 0.04 -0.32 0.35 -0.07 -0.43 0.47 -0.10 8 1 -0.18 -0.20 -0.04 -0.32 -0.35 -0.07 0.43 0.47 0.10 9 6 0.02 0.01 0.01 0.02 0.01 0.01 0.01 0.01 0.01 10 1 0.06 -0.38 -0.04 0.05 -0.29 -0.03 0.02 -0.15 -0.02 11 1 -0.27 0.04 0.22 -0.21 0.03 0.17 -0.12 0.02 0.10 12 1 -0.11 0.14 -0.35 -0.09 0.12 -0.28 -0.05 0.06 -0.15 13 6 -0.02 0.01 -0.01 0.02 -0.01 0.01 -0.01 0.01 -0.01 14 1 -0.06 -0.38 0.04 0.05 0.29 -0.03 -0.02 -0.15 0.02 15 1 0.27 0.04 -0.22 -0.21 -0.03 0.17 0.12 0.02 -0.10 16 1 0.11 0.14 0.35 -0.09 -0.12 -0.28 0.05 0.06 0.15 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 288.87911 725.05097 935.92434 X 0.99994 0.00000 0.01130 Y 0.00000 1.00000 0.00000 Z -0.01130 0.00000 0.99994 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.29983 0.11946 0.09254 Rotational constants (GHZ): 6.24739 2.48912 1.92830 1 imaginary frequencies ignored. Zero-point vibrational energy 337386.8 (Joules/Mol) 80.63739 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 69.29 70.88 286.31 316.46 492.04 (Kelvin) 578.21 709.32 877.81 1050.42 1232.07 1274.49 1292.16 1409.28 1410.81 1440.94 1473.40 1584.00 1670.94 1690.66 1732.51 1779.47 1779.87 1794.76 1796.02 1824.76 1836.77 1916.42 1918.57 2097.39 2166.25 2193.87 3868.56 3869.01 3876.10 3877.60 3920.84 3929.68 4006.51 4009.13 4011.46 4021.48 Zero-point correction= 0.128504 (Hartree/Particle) Thermal correction to Energy= 0.135787 Thermal correction to Enthalpy= 0.136731 Thermal correction to Gibbs Free Energy= 0.096535 Sum of electronic and zero-point Energies= 0.211724 Sum of electronic and thermal Energies= 0.219007 Sum of electronic and thermal Enthalpies= 0.219951 Sum of electronic and thermal Free Energies= 0.179755 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.208 25.262 84.600 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.775 Vibrational 83.430 19.300 18.696 Vibration 1 0.595 1.978 4.892 Vibration 2 0.595 1.978 4.847 Vibration 3 0.637 1.841 2.142 Vibration 4 0.647 1.811 1.960 Vibration 5 0.721 1.592 1.203 Vibration 6 0.767 1.466 0.956 Vibration 7 0.849 1.266 0.676 Vibration 8 0.969 1.010 0.433 Q Log10(Q) Ln(Q) Total Bot 0.395331D-44 -44.403040 -102.241777 Total V=0 0.506417D+15 14.704508 33.858381 Vib (Bot) 0.853402D-57 -57.068846 -131.405874 Vib (Bot) 1 0.429327D+01 0.632788 1.457049 Vib (Bot) 2 0.419644D+01 0.622881 1.434236 Vib (Bot) 3 0.100238D+01 0.001031 0.002374 Vib (Bot) 4 0.899330D+00 -0.046081 -0.106105 Vib (Bot) 5 0.542281D+00 -0.265775 -0.611970 Vib (Bot) 6 0.442899D+00 -0.353695 -0.814413 Vib (Bot) 7 0.335436D+00 -0.474390 -1.092323 Vib (Bot) 8 0.242193D+00 -0.615838 -1.418020 Vib (V=0) 0.109320D+03 2.038702 4.694284 Vib (V=0) 1 0.482229D+01 0.683253 1.573248 Vib (V=0) 2 0.472612D+01 0.674505 1.553105 Vib (V=0) 3 0.162016D+01 0.209558 0.482525 Vib (V=0) 4 0.152898D+01 0.184401 0.424599 Vib (V=0) 5 0.123761D+01 0.092584 0.213182 Vib (V=0) 6 0.116795D+01 0.067425 0.155252 Vib (V=0) 7 0.110209D+01 0.042219 0.097212 Vib (V=0) 8 0.105557D+01 0.023487 0.054080 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.158493D+06 5.200009 11.973463 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000140 -0.000002336 -0.000007505 2 6 0.000000014 -0.000002373 0.000007046 3 6 -0.000001279 0.000002446 -0.000004374 4 6 0.000001956 0.000002806 0.000004611 5 1 -0.000000123 -0.000000066 0.000000088 6 1 -0.000000826 0.000000318 0.000000629 7 1 -0.000001104 -0.000000592 -0.000000575 8 1 0.000000795 -0.000000358 0.000000439 9 6 0.000002657 0.000000181 -0.000001705 10 1 0.000000103 0.000000000 -0.000000016 11 1 0.000000245 0.000000015 0.000000306 12 1 -0.000000073 -0.000000017 0.000000008 13 6 -0.000002325 -0.000000190 0.000001058 14 1 0.000000048 -0.000000039 -0.000000101 15 1 -0.000000103 0.000000299 -0.000000047 16 1 -0.000000126 -0.000000093 0.000000139 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007505 RMS 0.000002030 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000006233 RMS 0.000001946 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.30759 0.00016 0.00017 0.01107 0.01658 Eigenvalues --- 0.02254 0.02799 0.04549 0.04555 0.04573 Eigenvalues --- 0.04575 0.04673 0.06291 0.08946 0.08987 Eigenvalues --- 0.10207 0.10328 0.10945 0.11028 0.11095 Eigenvalues --- 0.11284 0.12388 0.12389 0.13698 0.13743 Eigenvalues --- 0.14690 0.19903 0.25973 0.25989 0.26130 Eigenvalues --- 0.26134 0.26924 0.27019 0.27332 0.28061 Eigenvalues --- 0.28082 0.29212 0.42068 0.42816 0.46953 Eigenvalues --- 0.58828 0.73719 Eigenvectors required to have negative eigenvalues: A7 A10 R7 R1 R4 1 -0.43027 -0.43026 -0.25252 0.24896 0.24895 D11 D1 A9 A12 A8 1 0.23503 0.23502 0.21945 0.21945 0.20120 Angle between quadratic step and forces= 86.05 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00043763 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68610 0.00000 0.00000 0.00000 0.00000 2.68610 R2 2.06195 0.00000 0.00000 0.00000 0.00000 2.06194 R3 2.81683 0.00000 0.00000 0.00000 0.00000 2.81683 R4 2.68610 0.00000 0.00000 0.00000 0.00000 2.68610 R5 2.06195 0.00000 0.00000 0.00000 0.00000 2.06194 R6 2.81683 0.00000 0.00000 0.00000 0.00000 2.81683 R7 2.62867 0.00000 0.00000 0.00001 0.00001 2.62869 R8 2.02341 0.00000 0.00000 0.00000 0.00000 2.02341 R9 2.02341 0.00000 0.00000 0.00000 0.00000 2.02341 R10 2.07416 0.00000 0.00000 0.00000 0.00000 2.07417 R11 2.07907 0.00000 0.00000 0.00000 0.00000 2.07907 R12 2.07484 0.00000 0.00000 0.00000 0.00000 2.07484 R13 2.07417 0.00000 0.00000 -0.00001 -0.00001 2.07417 R14 2.07906 0.00000 0.00000 0.00000 0.00000 2.07907 R15 2.07484 0.00000 0.00000 0.00000 0.00000 2.07484 A1 2.10472 0.00000 0.00000 0.00000 0.00000 2.10472 A2 2.12306 0.00000 0.00000 -0.00001 -0.00001 2.12305 A3 2.00373 0.00000 0.00000 0.00002 0.00002 2.00375 A4 2.10472 0.00000 0.00000 0.00001 0.00001 2.10472 A5 2.12304 0.00000 0.00000 0.00001 0.00001 2.12305 A6 2.00375 0.00000 0.00000 0.00000 0.00000 2.00375 A7 1.79825 -0.00001 0.00000 -0.00001 -0.00001 1.79824 A8 2.21672 0.00000 0.00000 -0.00001 -0.00001 2.21672 A9 2.25972 0.00000 0.00000 0.00001 0.00001 2.25973 A10 1.79825 -0.00001 0.00000 -0.00001 -0.00001 1.79824 A11 2.21672 0.00000 0.00000 0.00000 0.00000 2.21672 A12 2.25972 0.00000 0.00000 0.00001 0.00001 2.25973 A13 1.94858 0.00000 0.00000 -0.00002 -0.00002 1.94855 A14 1.93877 0.00000 0.00000 0.00001 0.00001 1.93878 A15 1.96122 0.00000 0.00000 0.00001 0.00001 1.96124 A16 1.87077 0.00000 0.00000 -0.00001 -0.00001 1.87076 A17 1.87183 0.00000 0.00000 0.00000 0.00000 1.87183 A18 1.86791 0.00000 0.00000 0.00001 0.00001 1.86792 A19 1.94852 0.00000 0.00000 0.00003 0.00003 1.94855 A20 1.93879 0.00000 0.00000 -0.00002 -0.00002 1.93878 A21 1.96126 0.00000 0.00000 -0.00002 -0.00002 1.96124 A22 1.87075 0.00000 0.00000 0.00001 0.00001 1.87076 A23 1.87182 0.00000 0.00000 0.00001 0.00001 1.87183 A24 1.86793 0.00000 0.00000 -0.00001 -0.00001 1.86792 D1 1.05039 0.00000 0.00000 -0.00006 -0.00006 1.05034 D2 -2.22092 0.00000 0.00000 -0.00005 -0.00005 -2.22098 D3 -2.44868 0.00000 0.00000 -0.00001 -0.00001 -2.44869 D4 0.56319 0.00000 0.00000 0.00000 0.00000 0.56318 D5 2.63190 0.00000 0.00000 0.00091 0.00091 2.63281 D6 -1.56417 0.00000 0.00000 0.00093 0.00093 -1.56324 D7 0.52795 0.00000 0.00000 0.00089 0.00089 0.52884 D8 -0.84793 0.00000 0.00000 0.00095 0.00095 -0.84698 D9 1.23918 0.00000 0.00000 0.00097 0.00097 1.24015 D10 -2.95189 0.00000 0.00000 0.00093 0.00093 -2.95095 D11 1.05038 0.00000 0.00000 -0.00004 -0.00004 1.05034 D12 -2.22093 0.00000 0.00000 -0.00005 -0.00005 -2.22098 D13 -2.44870 0.00000 0.00000 0.00001 0.00001 -2.44869 D14 0.56317 0.00000 0.00000 0.00001 0.00001 0.56318 D15 2.63346 0.00000 0.00000 -0.00066 -0.00066 2.63280 D16 -1.56257 0.00000 0.00000 -0.00068 -0.00068 -1.56325 D17 0.52948 0.00000 0.00000 -0.00065 -0.00065 0.52883 D18 -0.84638 0.00000 0.00000 -0.00060 -0.00060 -0.84699 D19 1.24076 0.00000 0.00000 -0.00062 -0.00062 1.24014 D20 -2.95037 0.00000 0.00000 -0.00059 -0.00059 -2.95096 D21 0.38133 0.00001 0.00000 0.00009 0.00009 0.38142 D22 -2.62604 0.00000 0.00000 0.00009 0.00009 -2.62596 D23 -2.62605 0.00000 0.00000 0.00009 0.00009 -2.62596 D24 0.64977 0.00000 0.00000 0.00009 0.00009 0.64986 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001281 0.001800 YES RMS Displacement 0.000438 0.001200 YES Predicted change in Energy=-1.469191D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.4214 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0911 -DE/DX = 0.0 ! ! R3 R(1,13) 1.4906 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4214 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0911 -DE/DX = 0.0 ! ! R6 R(2,9) 1.4906 -DE/DX = 0.0 ! ! R7 R(3,4) 1.391 -DE/DX = 0.0 ! ! R8 R(3,7) 1.0707 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0707 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0976 -DE/DX = 0.0 ! ! R11 R(9,11) 1.1002 -DE/DX = 0.0 ! ! R12 R(9,12) 1.098 -DE/DX = 0.0 ! ! R13 R(13,14) 1.0976 -DE/DX = 0.0 ! ! R14 R(13,15) 1.1002 -DE/DX = 0.0 ! ! R15 R(13,16) 1.098 -DE/DX = 0.0 ! ! A1 A(4,1,5) 120.5916 -DE/DX = 0.0 ! ! A2 A(4,1,13) 121.6422 -DE/DX = 0.0 ! ! A3 A(5,1,13) 114.8052 -DE/DX = 0.0 ! ! A4 A(3,2,6) 120.5914 -DE/DX = 0.0 ! ! A5 A(3,2,9) 121.6411 -DE/DX = 0.0 ! ! A6 A(6,2,9) 114.8062 -DE/DX = 0.0 ! ! A7 A(2,3,4) 103.0319 -DE/DX = 0.0 ! ! A8 A(2,3,7) 127.0089 -DE/DX = 0.0 ! ! A9 A(4,3,7) 129.4724 -DE/DX = 0.0 ! ! A10 A(1,4,3) 103.0322 -DE/DX = 0.0 ! ! A11 A(1,4,8) 127.0085 -DE/DX = 0.0 ! ! A12 A(3,4,8) 129.4724 -DE/DX = 0.0 ! ! A13 A(2,9,10) 111.6452 -DE/DX = 0.0 ! ! A14 A(2,9,11) 111.0831 -DE/DX = 0.0 ! ! A15 A(2,9,12) 112.3699 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.187 -DE/DX = 0.0 ! ! A17 A(10,9,12) 107.2479 -DE/DX = 0.0 ! ! A18 A(11,9,12) 107.0236 -DE/DX = 0.0 ! ! A19 A(1,13,14) 111.642 -DE/DX = 0.0 ! ! A20 A(1,13,15) 111.0847 -DE/DX = 0.0 ! ! A21 A(1,13,16) 112.3718 -DE/DX = 0.0 ! ! A22 A(14,13,15) 107.1862 -DE/DX = 0.0 ! ! A23 A(14,13,16) 107.2473 -DE/DX = 0.0 ! ! A24 A(15,13,16) 107.0247 -DE/DX = 0.0 ! ! D1 D(5,1,4,3) 60.1831 -DE/DX = 0.0 ! ! D2 D(5,1,4,8) -127.2494 -DE/DX = 0.0 ! ! D3 D(13,1,4,3) -140.2992 -DE/DX = 0.0 ! ! D4 D(13,1,4,8) 32.2683 -DE/DX = 0.0 ! ! D5 D(4,1,13,14) 150.797 -DE/DX = 0.0 ! ! D6 D(4,1,13,15) -89.6204 -DE/DX = 0.0 ! ! D7 D(4,1,13,16) 30.2493 -DE/DX = 0.0 ! ! D8 D(5,1,13,14) -48.5829 -DE/DX = 0.0 ! ! D9 D(5,1,13,15) 70.9997 -DE/DX = 0.0 ! ! D10 D(5,1,13,16) -169.1306 -DE/DX = 0.0 ! ! D11 D(6,2,3,4) 60.1824 -DE/DX = 0.0 ! ! D12 D(6,2,3,7) -127.2499 -DE/DX = 0.0 ! ! D13 D(9,2,3,4) -140.3004 -DE/DX = 0.0 ! ! D14 D(9,2,3,7) 32.2672 -DE/DX = 0.0 ! ! D15 D(3,2,9,10) 150.8864 -DE/DX = 0.0 ! ! D16 D(3,2,9,11) -89.5289 -DE/DX = 0.0 ! ! D17 D(3,2,9,12) 30.3369 -DE/DX = 0.0 ! ! D18 D(6,2,9,10) -48.4943 -DE/DX = 0.0 ! ! D19 D(6,2,9,11) 71.0904 -DE/DX = 0.0 ! ! D20 D(6,2,9,12) -169.0438 -DE/DX = 0.0 ! ! D21 D(2,3,4,1) 21.8484 -DE/DX = 0.0 ! ! D22 D(2,3,4,8) -150.4612 -DE/DX = 0.0 ! ! D23 D(7,3,4,1) -150.4615 -DE/DX = 0.0 ! ! D24 D(7,3,4,8) 37.2288 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-266|Freq|RPM6|ZDO|C6H10|XLT15|06-Feb-2018|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,0.9858301393,-0.1254765845,-0.3596698481|C,-0.98 58537234,-0.1251305002,0.3595740325|C,-0.6927272185,1.2342725108,0.065 3874855|C,0.6917644424,1.2345550623,-0.0693563858|H,0.5683881011,-0.60 70401158,-1.2453429504|H,-0.5680698503,-0.6038816975,1.2466078229|H,-1 .3960293565,2.0170534828,-0.1323806575|H,1.3945307052,2.018377279,0.12 61839232|C,-2.1750450461,-0.8118223122,-0.2202322955|H,-2.0032933898,- 1.8896093624,-0.3368610692|H,-3.0563905345,-0.6912517341,0.4271655434| H,-2.4454194862,-0.4164611041,-1.2082086581|C,2.1754716189,-0.80972516 5,0.2220979619|H,2.0038126039,-1.8870369743,0.3432176622|H,3.056360581 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