Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7232. 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 24-Jan-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise1\product_minimisedTS.c hk 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 -0.68662 -1.86819 -0.40935 C -1.49067 0.05351 0.11437 C -0.66777 1.30668 0.04395 C 0.66631 1.30734 -0.0439 C 1.49053 0.05504 -0.11446 C 0.71536 -1.86738 0.21472 H -1.23462 -2.78218 -0.1183 H -2.39455 0.15686 -0.51768 H -1.2381 2.2329 0.08541 H 1.85831 -0.06894 -1.1549 H 0.63083 -1.89285 1.31828 H 2.39446 0.15952 0.51749 H 1.23569 2.23418 -0.08533 H 1.26423 -2.7809 -0.07617 H -0.60206 -1.8935 -1.51286 H -1.85821 -0.07091 1.15482 Add virtual bond connecting atoms C1 and C2 Dist= 4.06D+00. Add virtual bond connecting atoms C6 and C5 Dist= 3.97D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1479 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5346 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.1047 calculate D2E/DX2 analytically ! ! R4 R(1,15) 1.107 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5009 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.1078 calculate D2E/DX2 analytically ! ! R7 R(2,16) 1.1105 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.337 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.0885 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.5009 calculate D2E/DX2 analytically ! ! R11 R(4,13) 1.0885 calculate D2E/DX2 analytically ! ! R12 R(5,6) 2.0988 calculate D2E/DX2 analytically ! ! R13 R(5,10) 1.1105 calculate D2E/DX2 analytically ! ! R14 R(5,12) 1.1079 calculate D2E/DX2 analytically ! ! R15 R(6,11) 1.1071 calculate D2E/DX2 analytically ! ! R16 R(6,14) 1.1047 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 104.0256 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.3587 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 106.9835 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 110.2717 calculate D2E/DX2 analytically ! ! A5 A(6,1,15) 109.6093 calculate D2E/DX2 analytically ! ! A6 A(7,1,15) 106.356 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 122.0284 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 104.465 calculate D2E/DX2 analytically ! ! A9 A(1,2,16) 104.6025 calculate D2E/DX2 analytically ! ! A10 A(3,2,8) 110.0416 calculate D2E/DX2 analytically ! ! A11 A(3,2,16) 108.6017 calculate D2E/DX2 analytically ! ! A12 A(8,2,16) 105.9604 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 123.408 calculate D2E/DX2 analytically ! ! A14 A(2,3,9) 114.9239 calculate D2E/DX2 analytically ! ! A15 A(4,3,9) 121.6616 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 123.4117 calculate D2E/DX2 analytically ! ! A17 A(3,4,13) 121.6582 calculate D2E/DX2 analytically ! ! A18 A(5,4,13) 114.9234 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 123.6468 calculate D2E/DX2 analytically ! ! A20 A(4,5,10) 108.6078 calculate D2E/DX2 analytically ! ! A21 A(4,5,12) 110.0332 calculate D2E/DX2 analytically ! ! A22 A(6,5,10) 99.6141 calculate D2E/DX2 analytically ! ! A23 A(6,5,12) 107.3536 calculate D2E/DX2 analytically ! ! A24 A(10,5,12) 105.9468 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 105.9093 calculate D2E/DX2 analytically ! ! A26 A(1,6,11) 109.6098 calculate D2E/DX2 analytically ! ! A27 A(1,6,14) 110.2662 calculate D2E/DX2 analytically ! ! A28 A(5,6,11) 101.8658 calculate D2E/DX2 analytically ! ! A29 A(5,6,14) 122.1835 calculate D2E/DX2 analytically ! ! A30 A(11,6,14) 106.3432 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 42.0475 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 167.4164 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,16) -81.4427 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) 165.4325 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) -69.1986 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,16) 41.9423 calculate D2E/DX2 analytically ! ! D7 D(15,1,2,3) -73.9279 calculate D2E/DX2 analytically ! ! D8 D(15,1,2,8) 51.4411 calculate D2E/DX2 analytically ! ! D9 D(15,1,2,16) 162.5819 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) -40.5061 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,11) 68.6732 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,14) -174.5844 calculate D2E/DX2 analytically ! ! D13 D(7,1,6,5) -169.628 calculate D2E/DX2 analytically ! ! D14 D(7,1,6,11) -60.4487 calculate D2E/DX2 analytically ! ! D15 D(7,1,6,14) 56.2937 calculate D2E/DX2 analytically ! ! D16 D(15,1,6,5) 73.6112 calculate D2E/DX2 analytically ! ! D17 D(15,1,6,11) -177.2096 calculate D2E/DX2 analytically ! ! D18 D(15,1,6,14) -60.4672 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) -15.7589 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,9) 165.1625 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,4) -138.5671 calculate D2E/DX2 analytically ! ! D22 D(8,2,3,9) 42.3543 calculate D2E/DX2 analytically ! ! D23 D(16,2,3,4) 105.8631 calculate D2E/DX2 analytically ! ! D24 D(16,2,3,9) -73.2154 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) 1.4838 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,13) -179.502 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) -179.4979 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,13) -0.4837 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) -9.9683 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,10) 105.8666 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,12) -138.5811 calculate D2E/DX2 analytically ! ! D32 D(13,4,5,6) 170.957 calculate D2E/DX2 analytically ! ! D33 D(13,4,5,10) -73.2082 calculate D2E/DX2 analytically ! ! D34 D(13,4,5,12) 42.3442 calculate D2E/DX2 analytically ! ! D35 D(4,5,6,1) 37.6316 calculate D2E/DX2 analytically ! ! D36 D(4,5,6,11) -76.9815 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,14) 164.8567 calculate D2E/DX2 analytically ! ! D38 D(10,5,6,1) -82.468 calculate D2E/DX2 analytically ! ! D39 D(10,5,6,11) 162.9189 calculate D2E/DX2 analytically ! ! D40 D(10,5,6,14) 44.7571 calculate D2E/DX2 analytically ! ! D41 D(12,5,6,1) 167.3575 calculate D2E/DX2 analytically ! ! D42 D(12,5,6,11) 52.7444 calculate D2E/DX2 analytically ! ! D43 D(12,5,6,14) -65.4174 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 maximum allowed number of steps= 100. 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 -0.686619 -1.868185 -0.409354 2 6 0 -1.490667 0.053507 0.114368 3 6 0 -0.667772 1.306681 0.043949 4 6 0 0.666312 1.307343 -0.043902 5 6 0 1.490526 0.055040 -0.114462 6 6 0 0.715358 -1.867379 0.214724 7 1 0 -1.234616 -2.782175 -0.118297 8 1 0 -2.394553 0.156857 -0.517675 9 1 0 -1.238105 2.232898 0.085413 10 1 0 1.858311 -0.068942 -1.154900 11 1 0 0.630834 -1.892853 1.318282 12 1 0 2.394460 0.159522 0.517491 13 1 0 1.235688 2.234184 -0.085329 14 1 0 1.264227 -2.780902 -0.076174 15 1 0 -0.602059 -1.893496 -1.512863 16 1 0 -1.858208 -0.070910 1.154822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.147948 0.000000 3 C 3.207119 1.500853 0.000000 4 C 3.471017 2.499943 1.336974 0.000000 5 C 2.919883 2.989963 2.499990 1.500856 0.000000 6 C 1.534605 2.926845 3.466536 3.185617 2.098796 7 H 1.104714 2.856710 4.131147 4.510346 3.933981 8 H 2.651333 1.107777 2.149253 3.304085 3.907274 9 H 4.167471 2.194167 1.088520 2.121362 3.496918 10 H 3.204651 3.583531 3.116196 2.132918 1.110473 11 H 2.172790 3.120656 3.680668 3.478226 2.566342 12 H 3.803115 3.907424 3.304161 2.149221 1.107870 13 H 4.541992 3.496891 2.121353 1.088550 2.194188 14 H 2.179418 3.957225 4.522763 4.131863 2.845215 15 H 1.107033 2.688555 3.559369 3.743258 3.182959 16 H 2.655083 1.110454 2.132823 3.116043 3.583429 6 7 8 9 10 6 C 0.000000 7 H 2.179485 0.000000 8 H 3.782259 3.184786 0.000000 9 H 4.543678 5.019210 2.451741 0.000000 10 H 2.533099 4.242922 4.306263 4.052732 0.000000 11 H 1.107084 2.516855 4.089623 4.694115 3.309076 12 H 2.649412 4.714658 4.899614 4.204890 1.771028 13 H 4.145311 5.591722 4.204862 2.479679 2.614581 14 H 1.104718 2.499199 4.712963 5.605887 2.978475 15 H 2.172746 1.770507 2.899548 4.470589 3.083919 16 H 3.276329 3.059519 1.771098 2.614516 4.375767 11 12 13 14 15 11 H 0.000000 12 H 2.822036 0.000000 13 H 4.400955 2.451605 0.000000 14 H 1.770403 3.205614 5.015176 0.000000 15 H 3.087945 4.161291 4.738450 2.516861 0.000000 16 H 3.088936 4.306330 4.052608 4.313816 3.466449 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 -1.635738 0.713182 -0.322316 2 6 0 0.312461 1.491406 0.138737 3 6 0 1.551633 0.651949 0.027724 4 6 0 1.531699 -0.681992 -0.060045 5 6 0 0.266914 -1.489455 -0.089895 6 6 0 -1.633331 -0.688924 0.301467 7 1 0 -2.532433 1.273170 -0.001777 8 1 0 0.407260 2.394083 -0.496367 9 1 0 2.486211 1.209900 0.039085 10 1 0 0.104356 -1.855156 -1.125746 11 1 0 -1.621856 -0.604498 1.405267 12 1 0 0.379814 -2.394944 0.538373 13 1 0 2.449053 -1.263624 -0.131502 14 1 0 -2.563032 -1.225486 0.040390 15 1 0 -1.697965 0.629395 -1.424419 16 1 0 0.226769 1.860164 1.182663 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5404151 3.0738018 1.9762860 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -3.091097753954 1.347718638201 -0.609089270708 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 0.590464843382 2.818348286700 0.262174037885 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 2.932160779824 1.232005512195 0.052390603376 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 2.894491829754 -1.288777513658 -0.113468648122 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 0.504394895798 -2.814662385292 -0.169876326393 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -3.086548471331 -1.301877815445 0.569690285181 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -4.785604892479 2.405942283159 -0.003357463874 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 0.769610783267 4.524161596098 -0.937997176127 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 4.698258669538 2.286380462956 0.073860853071 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 0.197204521716 -3.505735998148 -2.127351747673 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 29 - 29 -3.064864051125 -1.142335987120 2.655570345498 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 30 - 30 0.717744527059 -4.525788094116 1.017378131950 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 31 - 31 4.628038994133 -2.387903895137 -0.248502476552 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 -4.843427775760 -2.315832866786 0.076326885916 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 33 - 33 -3.208688601063 1.189383501106 -2.691761115786 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 0.428531083869 3.515200661789 2.234909676269 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 138.4147252421 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) = 0.198195966940 A.U. after 13 cycles NFock= 12 Conv=0.89D-08 -V/T= 1.0096 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=1.45D-02 Max=1.04D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.54D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.68D-04 Max=2.36D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.72D-05 Max=4.59D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=9.75D-06 Max=5.54D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.40D-06 Max=8.22D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.90D-07 Max=1.09D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 22 RMS=3.27D-08 Max=2.19D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.35D-09 Max=2.48D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 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 -- -1.00555 -0.92657 -0.89540 -0.79707 -0.73157 Alpha occ. eigenvalues -- -0.63716 -0.58851 -0.53388 -0.50169 -0.49796 Alpha occ. eigenvalues -- -0.49109 -0.48440 -0.44305 -0.44228 -0.35772 Alpha occ. eigenvalues -- -0.35272 -0.33274 Alpha virt. eigenvalues -- 0.03120 0.05058 0.05657 0.16755 0.17437 Alpha virt. eigenvalues -- 0.18005 0.21543 0.21928 0.22028 0.22174 Alpha virt. eigenvalues -- 0.22467 0.22672 0.23375 0.23815 0.23854 Alpha virt. eigenvalues -- 0.24153 0.24479 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.00555 -0.92657 -0.89540 -0.79707 -0.73157 1 1 C 1S 0.11450 0.54568 0.08700 -0.11037 -0.45426 2 1PX 0.02160 -0.07424 0.02265 0.09320 0.08112 3 1PY -0.02400 -0.13599 0.03624 0.05024 -0.19076 4 1PZ 0.01077 0.03685 0.00227 0.00413 0.16859 5 2 C 1S 0.29799 0.02718 0.46766 0.42101 -0.03657 6 1PX 0.10539 -0.08744 0.10357 0.00293 0.11646 7 1PY -0.07358 0.00346 0.03699 0.12251 -0.02479 8 1PZ -0.00157 -0.00316 0.01400 0.03340 0.02909 9 3 C 1S 0.53441 -0.16315 0.27696 -0.20938 0.11488 10 1PX -0.04817 -0.03391 -0.07408 -0.21133 0.02541 11 1PY -0.12330 0.04808 0.22177 0.24661 0.06761 12 1PZ -0.00440 0.00298 0.02449 0.02815 0.01506 13 4 C 1S 0.53651 -0.14447 -0.28194 -0.21644 -0.10560 14 1PX -0.04543 -0.04212 0.07844 -0.21879 -0.00756 15 1PY 0.12290 -0.06193 0.21762 -0.23585 0.08817 16 1PZ 0.00725 -0.00316 0.01935 -0.01310 0.01717 17 5 C 1S 0.30334 0.06689 -0.46334 0.41834 0.01147 18 1PX 0.10619 -0.08626 -0.10546 -0.00910 -0.12815 19 1PY 0.07101 -0.00329 0.04032 -0.12252 -0.01038 20 1PZ -0.00605 0.00280 0.02125 -0.03015 0.03498 21 6 C 1S 0.11890 0.55376 -0.04303 -0.08234 0.45462 22 1PX 0.02407 -0.06960 -0.03401 0.09345 -0.07673 23 1PY 0.02181 0.13280 0.05017 -0.06403 -0.18843 24 1PZ -0.00920 -0.03182 -0.00127 0.00398 0.17485 25 7 H 1S 0.04321 0.25924 0.04320 -0.07647 -0.28608 26 8 H 1S 0.11626 0.01418 0.23339 0.24206 -0.03803 27 9 H 1S 0.19994 -0.07672 0.15518 -0.12291 0.08698 28 10 H 1S 0.12608 0.04147 -0.22207 0.23276 0.00139 29 11 H 1S 0.05543 0.24649 -0.01978 -0.03338 0.30899 30 12 H 1S 0.11842 0.03182 -0.23135 0.24162 0.01922 31 13 H 1S 0.20099 -0.06686 -0.15798 -0.12772 -0.08184 32 14 H 1S 0.04440 0.26291 -0.01987 -0.06268 0.28673 33 15 H 1S 0.05154 0.24302 0.03803 -0.05441 -0.30928 34 16 H 1S 0.12323 0.01938 0.22450 0.23565 -0.01331 6 7 8 9 10 O O O O O Eigenvalues -- -0.63716 -0.58851 -0.53388 -0.50169 -0.49796 1 1 C 1S 0.08427 -0.00785 0.06769 -0.04037 0.06183 2 1PX -0.06551 -0.10723 -0.14049 -0.02619 0.31353 3 1PY -0.00610 0.05644 0.19305 -0.07031 -0.30601 4 1PZ -0.11889 -0.01249 0.33328 -0.29923 0.00226 5 2 C 1S -0.22599 -0.01516 -0.04183 0.00305 0.01505 6 1PX 0.17743 -0.00482 -0.03265 0.07276 -0.22327 7 1PY -0.17995 0.28249 -0.10633 -0.11527 0.00462 8 1PZ -0.08856 -0.01037 0.27789 0.33876 0.34443 9 3 C 1S 0.32001 -0.01816 0.04784 0.01147 -0.03710 10 1PX 0.14482 0.43422 0.04612 -0.08584 0.18421 11 1PY 0.20918 0.26644 0.01159 -0.00204 -0.12653 12 1PZ -0.01784 -0.00059 0.17973 0.25288 0.09765 13 4 C 1S -0.31964 -0.01868 -0.04748 0.00545 -0.03699 14 1PX -0.14008 0.42718 -0.03350 0.00252 0.20258 15 1PY 0.21228 -0.27725 0.01146 -0.03643 0.11107 16 1PZ -0.00873 -0.02635 0.18892 0.24574 0.01509 17 5 C 1S 0.22578 -0.01529 0.04337 -0.01092 0.01253 18 1PX -0.18566 -0.01106 0.04734 0.06037 -0.24576 19 1PY -0.17650 -0.28545 -0.11053 -0.10029 -0.04095 20 1PZ -0.07661 0.01290 0.31224 0.33183 -0.16135 21 6 C 1S -0.08638 -0.00380 -0.07213 -0.00201 0.06516 22 1PX 0.07365 -0.11514 0.14333 -0.20811 0.30468 23 1PY -0.01377 -0.06120 0.17379 -0.22231 0.24351 24 1PZ -0.11708 0.00911 0.34235 -0.27749 -0.13246 25 7 H 1S 0.04901 0.07010 0.26451 -0.10596 -0.27462 26 8 H 1S -0.16444 0.15233 -0.20254 -0.21386 -0.14993 27 9 H 1S 0.30718 0.33336 0.05966 -0.04912 0.04725 28 10 H 1S 0.21395 0.04815 -0.17093 -0.21477 0.16255 29 11 H 1S -0.11628 -0.00134 0.21992 -0.21523 -0.03948 30 12 H 1S 0.16509 0.15456 0.22095 0.20165 -0.05153 31 13 H 1S -0.30684 0.33365 -0.05888 0.00926 0.06007 32 14 H 1S -0.05737 0.08028 -0.25112 0.26668 -0.21962 33 15 H 1S 0.11895 0.00392 -0.20950 0.19711 0.04125 34 16 H 1S -0.21466 0.04823 0.14691 0.20109 0.27051 11 12 13 14 15 O O O O O Eigenvalues -- -0.49109 -0.48440 -0.44305 -0.44228 -0.35772 1 1 C 1S 0.05564 0.00788 -0.02450 -0.01121 -0.01550 2 1PX 0.27434 -0.06256 -0.00135 0.08857 -0.10185 3 1PY -0.24515 -0.20819 0.03395 0.25724 0.10599 4 1PZ -0.14642 0.16015 -0.14884 -0.43292 0.06600 5 2 C 1S -0.00076 -0.03543 -0.10567 0.01240 -0.01606 6 1PX 0.05792 0.24475 -0.16775 0.05056 0.11936 7 1PY -0.04934 -0.24193 0.34666 -0.20572 0.04281 8 1PZ -0.34344 0.16308 0.12263 0.11451 -0.14953 9 3 C 1S 0.00608 0.02685 -0.03939 0.00900 -0.02578 10 1PX -0.02152 -0.08546 0.41884 -0.09464 -0.04063 11 1PY 0.16010 0.42655 -0.00076 0.12952 0.03033 12 1PZ -0.03295 0.06715 0.05704 0.02695 0.44434 13 4 C 1S 0.00899 0.02284 0.04061 -0.00335 0.01905 14 1PX -0.00667 -0.11217 -0.41479 0.09806 0.11572 15 1PY -0.16600 -0.42092 -0.04249 -0.12100 -0.07926 16 1PZ 0.09589 -0.07074 0.06590 -0.06296 0.45549 17 5 C 1S -0.00363 -0.03176 0.10067 -0.03397 0.08979 18 1PX 0.07256 0.25026 0.18332 -0.05885 -0.35673 19 1PY 0.03252 0.23640 0.39737 0.05567 0.27692 20 1PZ 0.41999 -0.19193 0.04979 -0.15822 -0.02729 21 6 C 1S 0.06176 0.00843 0.01554 -0.01932 0.08634 22 1PX 0.24758 -0.05846 0.03797 0.11827 0.31084 23 1PY 0.19971 0.22572 -0.08172 -0.24692 -0.20749 24 1PZ 0.05249 -0.12511 0.05992 0.45279 -0.14979 25 7 H 1S -0.26800 -0.00845 -0.03557 -0.05645 0.14389 26 8 H 1S 0.12701 -0.23407 0.10213 -0.17675 0.11406 27 9 H 1S 0.05492 0.13322 0.27843 -0.00628 -0.03287 28 10 H 1S -0.31221 0.02733 -0.10524 0.09501 0.06409 29 11 H 1S 0.08963 -0.08385 0.05457 0.34501 -0.08302 30 12 H 1S 0.17030 -0.23739 -0.16862 -0.13114 -0.18891 31 13 H 1S 0.06754 0.12247 -0.25361 0.12581 0.12539 32 14 H 1S -0.20809 -0.02651 0.00727 -0.07698 -0.03344 33 15 H 1S 0.14458 -0.10864 0.10422 0.33068 -0.07369 34 16 H 1S -0.25990 0.01726 0.13597 0.03997 -0.14441 16 17 18 19 20 O O V V V Eigenvalues -- -0.35272 -0.33274 0.03120 0.05058 0.05657 1 1 C 1S -0.09486 0.09906 0.18614 -0.16084 0.03738 2 1PX -0.31540 0.37389 0.40445 -0.34983 0.08251 3 1PY -0.32448 0.13207 0.23917 -0.19971 0.04945 4 1PZ -0.18922 0.09182 0.13013 -0.10368 0.02765 5 2 C 1S -0.10318 0.08854 -0.19821 0.15711 -0.05658 6 1PX 0.35873 -0.32323 0.39575 -0.31490 0.11536 7 1PY 0.30000 -0.19673 0.26339 -0.20565 0.07492 8 1PZ 0.02875 -0.19787 0.11551 -0.10386 0.04908 9 3 C 1S 0.00213 0.02698 0.03924 0.00567 0.01881 10 1PX -0.08108 0.08035 -0.03507 0.03452 -0.02543 11 1PY -0.11754 -0.02327 -0.01162 -0.06767 0.03188 12 1PZ 0.25900 0.35841 0.26928 0.16373 -0.61443 13 4 C 1S 0.01667 -0.03018 0.04194 0.00522 0.02020 14 1PX -0.00794 -0.04712 -0.04276 -0.04689 0.00083 15 1PY 0.09470 -0.03326 0.02869 -0.05120 -0.05213 16 1PZ 0.22338 0.36192 -0.27787 -0.12175 0.62127 17 5 C 1S -0.05965 -0.07538 -0.14356 -0.18965 -0.11370 18 1PX 0.14849 0.26543 0.27143 0.35628 0.21569 19 1PY -0.17906 -0.16935 -0.19604 -0.25495 -0.15417 20 1PZ -0.17685 -0.21088 -0.09065 -0.13193 -0.09549 21 6 C 1S -0.05497 -0.08470 0.13161 0.19253 0.09649 22 1PX -0.14055 -0.31714 0.26576 0.40166 0.19857 23 1PY 0.30417 0.08539 -0.17219 -0.25033 -0.12495 24 1PZ 0.19206 0.09815 -0.10657 -0.14445 -0.07538 25 7 H 1S -0.06571 -0.11898 -0.00317 0.12004 0.02637 26 8 H 1S 0.16033 0.00679 0.04982 0.01354 -0.06833 27 9 H 1S -0.13009 0.08527 -0.08508 0.06803 -0.02568 28 10 H 1S 0.14237 0.14926 -0.04658 -0.02890 0.09690 29 11 H 1S 0.15103 0.02886 -0.02446 0.02194 0.00075 30 12 H 1S 0.00398 -0.02469 0.05369 0.03021 -0.06327 31 13 H 1S -0.06304 -0.07157 -0.06231 -0.08028 -0.05060 32 14 H 1S -0.14131 0.12570 0.02924 -0.12478 -0.01805 33 15 H 1S 0.13587 -0.03309 -0.03276 -0.01294 -0.01216 34 16 H 1S 0.00329 -0.14753 -0.02988 -0.03226 0.10289 21 22 23 24 25 V V V V V Eigenvalues -- 0.16755 0.17437 0.18005 0.21543 0.21928 1 1 C 1S -0.01977 -0.26199 0.08004 -0.04315 -0.06797 2 1PX 0.02123 -0.06873 -0.01395 -0.20321 0.06027 3 1PY 0.00821 0.50999 -0.19592 0.17179 -0.03973 4 1PZ -0.01903 -0.31004 0.10611 0.24080 -0.00436 5 2 C 1S 0.20652 -0.04155 -0.13526 -0.05051 -0.04211 6 1PX 0.32533 -0.14013 -0.31171 -0.07536 0.05318 7 1PY -0.29334 0.09569 0.27062 -0.08301 -0.17267 8 1PZ -0.07048 -0.00281 0.05136 0.24918 0.24987 9 3 C 1S -0.17133 0.07053 0.16981 0.12414 -0.21251 10 1PX 0.40298 -0.10057 -0.22937 -0.07466 -0.10430 11 1PY -0.14969 0.12205 0.36692 -0.13288 -0.10775 12 1PZ -0.01387 0.01250 0.03020 -0.03083 -0.06626 13 4 C 1S -0.17705 -0.06283 -0.16816 -0.11554 -0.15351 14 1PX 0.41456 0.07939 0.23823 0.07584 -0.12228 15 1PY 0.14614 0.11254 0.36004 -0.14105 0.15769 16 1PZ -0.01182 0.00778 0.01542 -0.02963 0.08718 17 5 C 1S 0.20828 0.02702 0.13354 0.06016 -0.08267 18 1PX 0.34782 0.11977 0.32229 0.08890 0.01240 19 1PY 0.28943 0.08133 0.25728 -0.09453 0.20253 20 1PZ 0.04872 -0.01822 0.03079 0.21401 -0.36162 21 6 C 1S -0.00364 0.26151 -0.08092 0.03684 -0.06474 22 1PX 0.03149 0.06068 0.02195 0.22848 0.12046 23 1PY 0.01669 0.50507 -0.19810 0.16460 0.06554 24 1PZ -0.00271 -0.31708 0.10238 0.21224 0.07629 25 7 H 1S 0.04381 -0.02591 -0.00278 -0.28724 0.10878 26 8 H 1S 0.01939 -0.05681 -0.07119 0.25748 0.29796 27 9 H 1S -0.17270 -0.04130 -0.15960 0.02912 0.28314 28 10 H 1S 0.04979 0.00814 0.07439 0.14950 -0.21906 29 11 H 1S 0.00130 0.11062 -0.03706 -0.27862 -0.04658 30 12 H 1S 0.02188 0.06571 0.06806 -0.25197 0.41772 31 13 H 1S -0.16984 0.05502 0.15942 -0.04339 0.28072 32 14 H 1S 0.04561 0.02256 0.00616 0.29003 0.18511 33 15 H 1S -0.00739 -0.10545 0.04141 0.29541 0.03793 34 16 H 1S 0.04816 -0.01318 -0.07538 -0.18528 -0.15082 26 27 28 29 30 V V V V V Eigenvalues -- 0.22028 0.22174 0.22467 0.22672 0.23375 1 1 C 1S 0.01043 -0.13451 -0.04163 0.06065 -0.05233 2 1PX 0.19938 0.20865 0.03775 -0.09382 -0.00420 3 1PY -0.13081 -0.19023 -0.01952 0.10537 0.01463 4 1PZ -0.23773 -0.22214 -0.03959 0.12821 0.01378 5 2 C 1S -0.11773 -0.04575 0.21125 -0.04753 0.06168 6 1PX -0.04518 0.00926 0.03743 0.12969 0.03870 7 1PY -0.10374 0.07219 0.00774 -0.03509 -0.14791 8 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0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.15036 22 1PX 0.00000 0.98731 23 1PY 0.00000 0.00000 1.00888 24 1PZ 0.00000 0.00000 0.00000 1.10639 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.87615 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.87813 27 9 H 1S 0.00000 0.85982 28 10 H 1S 0.00000 0.00000 0.87190 29 11 H 1S 0.00000 0.00000 0.00000 0.87640 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.87577 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 13 H 1S 0.85998 32 14 H 1S 0.00000 0.87330 33 15 H 1S 0.00000 0.00000 0.87657 34 16 H 1S 0.00000 0.00000 0.00000 0.87166 Gross orbital populations: 1 1 1 C 1S 1.15423 2 1PX 0.98586 3 1PY 1.00621 4 1PZ 1.10016 5 2 C 1S 1.14286 6 1PX 0.94427 7 1PY 1.02642 8 1PZ 1.11154 9 3 C 1S 1.11254 10 1PX 1.02809 11 1PY 1.00522 12 1PZ 1.02061 13 4 C 1S 1.11237 14 1PX 1.02433 15 1PY 1.00591 16 1PZ 1.01768 17 5 C 1S 1.13859 18 1PX 0.94389 19 1PY 1.02750 20 1PZ 1.11907 21 6 C 1S 1.15036 22 1PX 0.98731 23 1PY 1.00888 24 1PZ 1.10639 25 7 H 1S 0.87615 26 8 H 1S 0.87813 27 9 H 1S 0.85982 28 10 H 1S 0.87190 29 11 H 1S 0.87640 30 12 H 1S 0.87577 31 13 H 1S 0.85998 32 14 H 1S 0.87330 33 15 H 1S 0.87657 34 16 H 1S 0.87166 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.246459 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.225090 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.166468 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.160295 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.229051 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.252941 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.876155 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.878128 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.859822 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.871904 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.876396 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.875770 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.859983 0.000000 0.000000 0.000000 14 H 0.000000 0.873302 0.000000 0.000000 15 H 0.000000 0.000000 0.876573 0.000000 16 H 0.000000 0.000000 0.000000 0.871662 Mulliken charges: 1 1 C -0.246459 2 C -0.225090 3 C -0.166468 4 C -0.160295 5 C -0.229051 6 C -0.252941 7 H 0.123845 8 H 0.121872 9 H 0.140178 10 H 0.128096 11 H 0.123604 12 H 0.124230 13 H 0.140017 14 H 0.126698 15 H 0.123427 16 H 0.128338 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000813 2 C 0.025120 3 C -0.026290 4 C -0.020278 5 C 0.023276 6 C -0.002640 APT charges: 1 1 C -0.246459 2 C -0.225090 3 C -0.166468 4 C -0.160295 5 C -0.229051 6 C -0.252941 7 H 0.123845 8 H 0.121872 9 H 0.140178 10 H 0.128096 11 H 0.123604 12 H 0.124230 13 H 0.140017 14 H 0.126698 15 H 0.123427 16 H 0.128338 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.000813 2 C 0.025120 3 C -0.026290 4 C -0.020278 5 C 0.023276 6 C -0.002640 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2124 Y= -0.0084 Z= 0.0021 Tot= 0.2126 N-N= 1.384147252421D+02 E-N=-2.357708468928D+02 KE=-2.062346009729D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.005546 -1.019638 2 O -0.926572 -0.958631 3 O -0.895403 -0.919193 4 O -0.797070 -0.808903 5 O -0.731570 -0.769102 6 O -0.637163 -0.666655 7 O -0.588509 -0.578869 8 O -0.533877 -0.554138 9 O -0.501693 -0.519579 10 O -0.497956 -0.503348 11 O -0.491094 -0.511948 12 O -0.484403 -0.459646 13 O -0.443054 -0.445904 14 O -0.442279 -0.457426 15 O -0.357723 -0.384467 16 O -0.352723 -0.385774 17 O -0.332740 -0.368511 18 V 0.031202 -0.278998 19 V 0.050578 -0.269985 20 V 0.056574 -0.249146 21 V 0.167550 -0.183478 22 V 0.174373 -0.178208 23 V 0.180054 -0.169170 24 V 0.215427 -0.222687 25 V 0.219281 -0.225418 26 V 0.220283 -0.219624 27 V 0.221736 -0.220968 28 V 0.224674 -0.216527 29 V 0.226718 -0.218513 30 V 0.233752 -0.187992 31 V 0.238148 -0.234999 32 V 0.238536 -0.232685 33 V 0.241527 -0.225782 34 V 0.244790 -0.200878 Total kinetic energy from orbitals=-2.062346009729D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 65.543 0.553 45.598 1.490 3.306 20.083 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 0.023519228 0.063849033 0.010427715 2 6 0.001163770 -0.044992083 -0.007301632 3 6 0.005555082 -0.030327565 -0.004882319 4 6 -0.006268747 -0.030784781 0.005123035 5 6 -0.000849098 -0.051205849 -0.007130721 6 6 -0.023945022 0.069521976 0.003766749 7 1 -0.008622357 0.023432127 0.006641170 8 1 0.012863219 -0.011970022 -0.001420899 9 1 -0.001984902 -0.001343007 -0.000250532 10 1 -0.007447855 -0.007301544 0.007967009 11 1 0.006530408 0.009144636 -0.009182607 12 1 -0.013614457 -0.013163270 0.001934365 13 1 0.002066039 -0.001514171 0.000197470 14 1 0.009687956 0.024681436 -0.007004376 15 1 -0.008708252 0.013326983 0.010564863 16 1 0.010054987 -0.011353900 -0.009449290 ------------------------------------------------------------------- Cartesian Forces: Max 0.069521976 RMS 0.020449156 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.104395069 RMS 0.018394444 Search for a saddle point. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03007 -0.02012 -0.00086 -0.00012 0.00449 Eigenvalues --- 0.01400 0.01470 0.01783 0.02084 0.02287 Eigenvalues --- 0.02467 0.02828 0.02887 0.03166 0.03374 Eigenvalues --- 0.04066 0.04536 0.04923 0.05681 0.06775 Eigenvalues --- 0.07050 0.07201 0.07635 0.09843 0.10451 Eigenvalues --- 0.11246 0.11333 0.12288 0.23570 0.23899 Eigenvalues --- 0.24056 0.24075 0.24124 0.24958 0.25014 Eigenvalues --- 0.26281 0.26768 0.27527 0.33932 0.36812 Eigenvalues --- 0.36929 0.72465 Eigenvectors required to have negative eigenvalues: R1 R12 A22 A1 D17 1 -0.82107 -0.47957 0.07460 0.07264 0.06808 A9 D15 D21 A8 D13 1 0.06737 -0.06624 -0.06356 0.06157 -0.05975 RFO step: Lambda0=1.121655101D-01 Lambda=-8.86312946D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.248 Iteration 1 RMS(Cart)= 0.03526313 RMS(Int)= 0.00428738 Iteration 2 RMS(Cart)= 0.00609083 RMS(Int)= 0.00066245 Iteration 3 RMS(Cart)= 0.00000726 RMS(Int)= 0.00066243 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00066243 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.05903 -0.10440 0.00000 0.24026 0.24003 4.29906 R2 2.89998 -0.03129 0.00000 -0.03998 -0.03991 2.86008 R3 2.08761 -0.01336 0.00000 -0.01234 -0.01234 2.07527 R4 2.09199 -0.01150 0.00000 -0.01368 -0.01368 2.07831 R5 2.83620 -0.02644 0.00000 -0.03091 -0.03081 2.80539 R6 2.09340 -0.01080 0.00000 -0.01590 -0.01590 2.07750 R7 2.09845 -0.01091 0.00000 -0.01643 -0.01643 2.08203 R8 2.52651 -0.00291 0.00000 0.00044 0.00065 2.52716 R9 2.05700 -0.00011 0.00000 0.00285 0.00285 2.05986 R10 2.83621 -0.02546 0.00000 -0.01369 -0.01355 2.82266 R11 2.05706 -0.00022 0.00000 0.00374 0.00374 2.06080 R12 3.96615 -0.10409 0.00000 -0.07023 -0.07033 3.89582 R13 2.09849 -0.00912 0.00000 -0.00686 -0.00686 2.09163 R14 2.09357 -0.01125 0.00000 -0.00791 -0.00791 2.08566 R15 2.09208 -0.00986 0.00000 -0.00632 -0.00632 2.08577 R16 2.08762 -0.01375 0.00000 -0.00696 -0.00696 2.08065 A1 1.81559 0.01119 0.00000 -0.03104 -0.03134 1.78425 A2 2.08320 -0.02206 0.00000 -0.02875 -0.02810 2.05510 A3 1.86721 -0.00387 0.00000 -0.02992 -0.02954 1.83767 A4 1.92460 0.00615 0.00000 0.03348 0.03259 1.95720 A5 1.91304 0.00198 0.00000 0.03136 0.03035 1.94340 A6 1.85626 0.00740 0.00000 0.02785 0.02618 1.88244 A7 2.12980 -0.01821 0.00000 -0.05202 -0.05202 2.07777 A8 1.82326 -0.00462 0.00000 -0.03186 -0.03107 1.79218 A9 1.82566 -0.00498 0.00000 -0.03622 -0.03590 1.78975 A10 1.92059 0.01403 0.00000 0.04686 0.04502 1.96561 A11 1.89546 0.01198 0.00000 0.04601 0.04392 1.93938 A12 1.84936 0.00308 0.00000 0.03388 0.03159 1.88095 A13 2.15388 0.00444 0.00000 0.00168 0.00173 2.15561 A14 2.00580 -0.00467 0.00000 0.00100 0.00096 2.00676 A15 2.12340 0.00022 0.00000 -0.00267 -0.00268 2.12071 A16 2.15394 0.00569 0.00000 0.02508 0.02518 2.17912 A17 2.12334 -0.00023 0.00000 -0.00965 -0.00969 2.11365 A18 2.00579 -0.00546 0.00000 -0.01539 -0.01546 1.99034 A19 2.15804 -0.01885 0.00000 0.01185 0.01168 2.16972 A20 1.89556 0.00870 0.00000 0.01377 0.01404 1.90960 A21 1.92044 0.01580 0.00000 0.01259 0.01246 1.93290 A22 1.73859 -0.00065 0.00000 -0.02129 -0.02172 1.71688 A23 1.87367 -0.00604 0.00000 -0.03058 -0.03017 1.84350 A24 1.84912 0.00233 0.00000 0.01317 0.01263 1.86175 A25 1.84847 0.01050 0.00000 0.02274 0.02203 1.87049 A26 1.91305 0.00125 0.00000 0.01654 0.01695 1.93001 A27 1.92451 0.00793 0.00000 0.01248 0.01270 1.93720 A28 1.77789 0.00004 0.00000 -0.01273 -0.01312 1.76477 A29 2.13250 -0.02483 0.00000 -0.05158 -0.05127 2.08124 A30 1.85604 0.00591 0.00000 0.01609 0.01514 1.87118 D1 0.73387 -0.00095 0.00000 0.03177 0.03157 0.76543 D2 2.92197 0.00051 0.00000 0.02770 0.02808 2.95005 D3 -1.42144 0.00027 0.00000 0.03923 0.03874 -1.38271 D4 2.88734 0.00182 0.00000 0.03096 0.03095 2.91830 D5 -1.20774 0.00328 0.00000 0.02689 0.02747 -1.18028 D6 0.73203 0.00304 0.00000 0.03842 0.03812 0.77015 D7 -1.29028 -0.00670 0.00000 0.02345 0.02328 -1.26701 D8 0.89782 -0.00523 0.00000 0.01938 0.01979 0.91760 D9 2.83759 -0.00547 0.00000 0.03091 0.03044 2.86803 D10 -0.70696 -0.01750 0.00000 -0.02106 -0.02082 -0.72778 D11 1.19857 -0.01192 0.00000 -0.01776 -0.01763 1.18095 D12 -3.04707 0.00065 0.00000 0.01892 0.01927 -3.02780 D13 -2.96057 -0.00169 0.00000 0.01468 0.01534 -2.94523 D14 -1.05503 0.00388 0.00000 0.01799 0.01853 -1.03650 D15 0.98251 0.01646 0.00000 0.05467 0.05543 1.03794 D16 1.28476 -0.01546 0.00000 -0.05738 -0.05795 1.22681 D17 -3.09289 -0.00988 0.00000 -0.05407 -0.05475 3.13554 D18 -1.05535 0.00269 0.00000 -0.01739 -0.01785 -1.07320 D19 -0.27504 -0.00007 0.00000 -0.02561 -0.02534 -0.30039 D20 2.88263 0.00069 0.00000 -0.02658 -0.02603 2.85660 D21 -2.41845 0.00811 0.00000 0.01814 0.01957 -2.39888 D22 0.73922 0.00887 0.00000 0.01716 0.01889 0.75811 D23 1.84766 -0.01004 0.00000 -0.07409 -0.07561 1.77205 D24 -1.27785 -0.00928 0.00000 -0.07507 -0.07629 -1.35414 D25 0.02590 0.00173 0.00000 0.00122 0.00203 0.02793 D26 -3.13290 0.00095 0.00000 0.00399 0.00481 -3.12810 D27 -3.13283 0.00088 0.00000 0.00229 0.00279 -3.13004 D28 -0.00844 0.00010 0.00000 0.00507 0.00557 -0.00288 D29 -0.17398 -0.00188 0.00000 0.03061 0.03128 -0.14270 D30 1.84772 -0.00805 0.00000 0.02172 0.02198 1.86970 D31 -2.41870 0.00831 0.00000 0.05215 0.05258 -2.36611 D32 2.98376 -0.00119 0.00000 0.02798 0.02866 3.01243 D33 -1.27772 -0.00736 0.00000 0.01909 0.01937 -1.25836 D34 0.73905 0.00900 0.00000 0.04953 0.04997 0.78901 D35 0.65680 0.00051 0.00000 0.00901 0.00931 0.66610 D36 -1.34358 -0.00468 0.00000 -0.01220 -0.01189 -1.35547 D37 2.87729 0.00180 0.00000 0.00685 0.00659 2.88388 D38 -1.43934 0.00043 0.00000 0.00222 0.00276 -1.43658 D39 2.84347 -0.00477 0.00000 -0.01900 -0.01844 2.82503 D40 0.78116 0.00171 0.00000 0.00005 0.00004 0.78120 D41 2.92094 -0.00008 0.00000 0.00533 0.00559 2.92653 D42 0.92056 -0.00527 0.00000 -0.01589 -0.01562 0.90495 D43 -1.14175 0.00121 0.00000 0.00316 0.00287 -1.13888 Item Value Threshold Converged? Maximum Force 0.104395 0.000450 NO RMS Force 0.018394 0.000300 NO Maximum Displacement 0.108398 0.001800 NO RMS Displacement 0.038451 0.001200 NO Predicted change in Energy= 3.328511D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.652375 -1.906162 -0.434464 2 6 0 -1.528823 0.110869 0.147677 3 6 0 -0.679461 1.323744 0.040863 4 6 0 0.653759 1.285164 -0.056353 5 6 0 1.470248 0.035364 -0.105765 6 6 0 0.717247 -1.857992 0.207766 7 1 0 -1.211276 -2.807743 -0.150231 8 1 0 -2.431956 0.170800 -0.476310 9 1 0 -1.221985 2.268935 0.061978 10 1 0 1.854990 -0.112334 -1.133023 11 1 0 0.630622 -1.873008 1.307999 12 1 0 2.351495 0.117743 0.553580 13 1 0 1.240696 2.202037 -0.120376 14 1 0 1.320446 -2.731834 -0.083484 15 1 0 -0.580994 -1.885585 -1.531748 16 1 0 -1.849518 -0.058808 1.187985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.274964 0.000000 3 C 3.264807 1.484551 0.000000 4 C 3.468935 2.486818 1.337317 0.000000 5 C 2.895357 3.010708 2.510513 1.493685 0.000000 6 C 1.513487 2.987449 3.478806 3.154871 2.061579 7 H 1.098183 2.950912 4.169955 4.498783 3.908427 8 H 2.735403 1.099363 2.160552 3.307538 3.922097 9 H 4.242917 2.181454 1.090029 2.121373 3.502156 10 H 3.161121 3.624942 3.140664 2.134284 1.106842 11 H 2.164106 3.153620 3.679834 3.440355 2.519044 12 H 3.754418 3.901497 3.302123 2.148767 1.103684 13 H 4.534277 3.480671 2.117640 1.090528 2.178848 14 H 2.167243 4.031468 4.523583 4.072036 2.771339 15 H 1.099796 2.775730 3.575275 3.708780 3.151359 16 H 2.734632 1.101761 2.143915 3.101780 3.564198 6 7 8 9 10 6 C 0.000000 7 H 2.179309 0.000000 8 H 3.808074 3.235445 0.000000 9 H 4.562170 5.081122 2.481120 0.000000 10 H 2.477800 4.199178 4.346187 4.070165 0.000000 11 H 1.103740 2.528389 4.091490 4.705360 3.249252 12 H 2.587254 4.663384 4.893352 4.199888 1.773156 13 H 4.106763 5.577719 4.212005 2.470329 2.599831 14 H 1.101034 2.533739 4.760264 5.611845 2.872116 15 H 2.170737 1.776575 2.961203 4.495650 3.039312 16 H 3.284231 3.123271 1.778154 2.660841 4.371879 11 12 13 14 15 11 H 0.000000 12 H 2.737451 0.000000 13 H 4.361013 2.456089 0.000000 14 H 1.774729 3.096611 4.934653 0.000000 15 H 3.087448 4.118423 4.692460 2.535563 0.000000 16 H 3.075195 4.252312 4.046313 4.337093 3.513291 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 -1.634707 0.770960 -0.338654 2 6 0 0.461608 1.499824 0.161027 3 6 0 1.604640 0.564338 0.011913 4 6 0 1.465734 -0.762769 -0.077023 5 6 0 0.159037 -1.486392 -0.074197 6 6 0 -1.661151 -0.597103 0.308144 7 1 0 -2.481691 1.394530 -0.022767 8 1 0 0.562663 2.394817 -0.469350 9 1 0 2.586794 1.036791 -0.006087 10 1 0 -0.055857 -1.861679 -1.093058 11 1 0 -1.627214 -0.507157 1.407690 12 1 0 0.202767 -2.369819 0.585926 13 1 0 2.334456 -1.414920 -0.173313 14 1 0 -2.587064 -1.135859 0.053775 15 1 0 -1.661883 0.695820 -1.435544 16 1 0 0.356063 1.834325 1.205463 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5340688 3.0427201 1.9669343 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 138.3951260578 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise1\product_minimisedTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999557 0.001909 -0.002795 0.029569 Ang= 3.41 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) = 0.201472067543 A.U. after 13 cycles NFock= 12 Conv=0.42D-08 -V/T= 1.0098 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 0.016748691 0.057123432 0.008985040 2 6 0.002198665 -0.043713373 -0.007789132 3 6 0.005475580 -0.025365362 -0.003974363 4 6 -0.005766708 -0.024950774 0.005179520 5 6 -0.002773223 -0.059661451 -0.005822545 6 6 -0.015492137 0.072538427 0.003966229 7 1 -0.008571769 0.020543373 0.006744745 8 1 0.011197850 -0.009996281 -0.002176538 9 1 -0.001560998 -0.000859437 -0.000417495 10 1 -0.005994307 -0.004888765 0.005959779 11 1 0.005150195 0.007097822 -0.007079665 12 1 -0.011508358 -0.010642505 0.001824136 13 1 0.001623849 -0.001104084 -0.000120866 14 1 0.008484944 0.021721036 -0.006129969 15 1 -0.008269400 0.012164305 0.008746961 16 1 0.009057127 -0.010006363 -0.007895837 ------------------------------------------------------------------- Cartesian Forces: Max 0.072538427 RMS 0.019610565 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.101291753 RMS 0.016867764 Search for a saddle point. Step number 2 out of a maximum of 99 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 --- -0.03317 -0.01989 -0.00085 -0.00008 0.00449 Eigenvalues --- 0.01400 0.01469 0.01783 0.02084 0.02287 Eigenvalues --- 0.02466 0.02826 0.02887 0.03175 0.03374 Eigenvalues --- 0.04063 0.04563 0.04932 0.05677 0.06767 Eigenvalues --- 0.07044 0.07202 0.07674 0.09828 0.10449 Eigenvalues --- 0.11225 0.11317 0.12285 0.23568 0.23899 Eigenvalues --- 0.24056 0.24075 0.24124 0.24957 0.25015 Eigenvalues --- 0.26280 0.26768 0.27526 0.33943 0.36802 Eigenvalues --- 0.36943 0.72451 Eigenvectors required to have negative eigenvalues: R1 R12 A1 A22 D17 1 -0.85541 -0.41033 0.08038 0.06793 0.06735 D15 A9 D21 D24 A19 1 -0.06715 0.06688 -0.06458 0.06434 -0.06294 RFO step: Lambda0=9.957746827D-02 Lambda=-8.85144399D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.258 Iteration 1 RMS(Cart)= 0.03691186 RMS(Int)= 0.00427490 Iteration 2 RMS(Cart)= 0.00609428 RMS(Int)= 0.00062347 Iteration 3 RMS(Cart)= 0.00000716 RMS(Int)= 0.00062345 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00062345 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.29906 -0.09477 0.00000 0.24006 0.23984 4.53890 R2 2.86008 -0.02407 0.00000 -0.03176 -0.03167 2.82841 R3 2.07527 -0.01076 0.00000 -0.01082 -0.01082 2.06445 R4 2.07831 -0.00904 0.00000 -0.01174 -0.01174 2.06658 R5 2.80539 -0.02067 0.00000 -0.02672 -0.02661 2.77878 R6 2.07750 -0.00851 0.00000 -0.01365 -0.01365 2.06385 R7 2.08203 -0.00855 0.00000 -0.01418 -0.01418 2.06785 R8 2.52716 -0.00207 0.00000 0.00065 0.00084 2.52800 R9 2.05986 0.00002 0.00000 0.00270 0.00270 2.06256 R10 2.82266 -0.01996 0.00000 -0.00941 -0.00929 2.81336 R11 2.06080 -0.00005 0.00000 0.00368 0.00368 2.06447 R12 3.89582 -0.10129 0.00000 -0.09729 -0.09739 3.79843 R13 2.09163 -0.00696 0.00000 -0.00448 -0.00448 2.08715 R14 2.08566 -0.00889 0.00000 -0.00565 -0.00565 2.08001 R15 2.08577 -0.00756 0.00000 -0.00427 -0.00427 2.08150 R16 2.08065 -0.01097 0.00000 -0.00499 -0.00499 2.07566 A1 1.78425 0.00948 0.00000 -0.03006 -0.03033 1.75391 A2 2.05510 -0.02009 0.00000 -0.02663 -0.02599 2.02911 A3 1.83767 -0.00348 0.00000 -0.02812 -0.02774 1.80994 A4 1.95720 0.00585 0.00000 0.03040 0.02952 1.98671 A5 1.94340 0.00191 0.00000 0.02774 0.02677 1.97017 A6 1.88244 0.00605 0.00000 0.02401 0.02248 1.90492 A7 2.07777 -0.01702 0.00000 -0.05416 -0.05404 2.02374 A8 1.79218 -0.00345 0.00000 -0.02741 -0.02656 1.76562 A9 1.78975 -0.00374 0.00000 -0.03281 -0.03255 1.75721 A10 1.96561 0.01173 0.00000 0.04164 0.03967 2.00528 A11 1.93938 0.00950 0.00000 0.04072 0.03851 1.97789 A12 1.88095 0.00222 0.00000 0.02898 0.02690 1.90785 A13 2.15561 0.00369 0.00000 0.00135 0.00141 2.15702 A14 2.00676 -0.00364 0.00000 0.00163 0.00159 2.00836 A15 2.12071 -0.00005 0.00000 -0.00297 -0.00300 2.11772 A16 2.17912 0.00514 0.00000 0.02602 0.02609 2.20522 A17 2.11365 -0.00054 0.00000 -0.01048 -0.01052 2.10313 A18 1.99034 -0.00461 0.00000 -0.01550 -0.01555 1.97479 A19 2.16972 -0.01623 0.00000 0.01535 0.01517 2.18489 A20 1.90960 0.00650 0.00000 0.00853 0.00878 1.91838 A21 1.93290 0.01287 0.00000 0.00712 0.00708 1.93998 A22 1.71688 0.00070 0.00000 -0.01581 -0.01618 1.70070 A23 1.84350 -0.00487 0.00000 -0.02659 -0.02622 1.81728 A24 1.86175 0.00169 0.00000 0.01002 0.00969 1.87144 A25 1.87049 0.00975 0.00000 0.02696 0.02634 1.89683 A26 1.93001 0.00083 0.00000 0.01326 0.01356 1.94356 A27 1.93720 0.00725 0.00000 0.00892 0.00921 1.94641 A28 1.76477 0.00066 0.00000 -0.00962 -0.01002 1.75475 A29 2.08124 -0.02299 0.00000 -0.05082 -0.05054 2.03069 A30 1.87118 0.00456 0.00000 0.01263 0.01188 1.88306 D1 0.76543 -0.00134 0.00000 0.02065 0.02052 0.78596 D2 2.95005 -0.00005 0.00000 0.01670 0.01713 2.96718 D3 -1.38271 -0.00003 0.00000 0.02801 0.02756 -1.35515 D4 2.91830 0.00132 0.00000 0.02027 0.02028 2.93858 D5 -1.18028 0.00261 0.00000 0.01633 0.01689 -1.16339 D6 0.77015 0.00263 0.00000 0.02764 0.02732 0.79747 D7 -1.26701 -0.00604 0.00000 0.01308 0.01296 -1.25405 D8 0.91760 -0.00475 0.00000 0.00914 0.00957 0.92717 D9 2.86803 -0.00474 0.00000 0.02045 0.01999 2.88803 D10 -0.72778 -0.01657 0.00000 -0.01209 -0.01187 -0.73966 D11 1.18095 -0.01048 0.00000 -0.00353 -0.00337 1.17757 D12 -3.02780 0.00039 0.00000 0.02651 0.02677 -3.00103 D13 -2.94523 -0.00173 0.00000 0.02318 0.02377 -2.92146 D14 -1.03650 0.00436 0.00000 0.03174 0.03227 -1.00423 D15 1.03794 0.01522 0.00000 0.06177 0.06241 1.10035 D16 1.22681 -0.01497 0.00000 -0.04865 -0.04915 1.17766 D17 3.13554 -0.00888 0.00000 -0.04009 -0.04065 3.09489 D18 -1.07320 0.00199 0.00000 -0.01006 -0.01051 -1.08371 D19 -0.30039 -0.00034 0.00000 -0.02319 -0.02282 -0.32321 D20 2.85660 0.00036 0.00000 -0.02413 -0.02353 2.83307 D21 -2.39888 0.00782 0.00000 0.02194 0.02325 -2.37562 D22 0.75811 0.00852 0.00000 0.02100 0.02254 0.78066 D23 1.77205 -0.01010 0.00000 -0.07392 -0.07520 1.69685 D24 -1.35414 -0.00940 0.00000 -0.07486 -0.07591 -1.43005 D25 0.02793 0.00135 0.00000 0.00183 0.00262 0.03055 D26 -3.12810 0.00073 0.00000 0.00468 0.00541 -3.12268 D27 -3.13004 0.00057 0.00000 0.00287 0.00342 -3.12662 D28 -0.00288 -0.00004 0.00000 0.00573 0.00621 0.00333 D29 -0.14270 -0.00181 0.00000 0.03616 0.03673 -0.10597 D30 1.86970 -0.00639 0.00000 0.03274 0.03299 1.90269 D31 -2.36611 0.00726 0.00000 0.05439 0.05469 -2.31143 D32 3.01243 -0.00125 0.00000 0.03347 0.03411 3.04653 D33 -1.25836 -0.00583 0.00000 0.03006 0.03036 -1.22800 D34 0.78901 0.00781 0.00000 0.05171 0.05206 0.84107 D35 0.66610 0.00085 0.00000 -0.00132 -0.00107 0.66504 D36 -1.35547 -0.00394 0.00000 -0.02173 -0.02148 -1.37696 D37 2.88388 0.00152 0.00000 -0.00477 -0.00503 2.87886 D38 -1.43658 0.00081 0.00000 -0.00764 -0.00718 -1.44376 D39 2.82503 -0.00399 0.00000 -0.02805 -0.02759 2.79743 D40 0.78120 0.00148 0.00000 -0.01109 -0.01114 0.77006 D41 2.92653 0.00001 0.00000 -0.00594 -0.00569 2.92083 D42 0.90495 -0.00478 0.00000 -0.02634 -0.02611 0.87884 D43 -1.13888 0.00068 0.00000 -0.00938 -0.00965 -1.14853 Item Value Threshold Converged? Maximum Force 0.101292 0.000450 NO RMS Force 0.016868 0.000300 NO Maximum Displacement 0.110972 0.001800 NO RMS Displacement 0.040253 0.001200 NO Predicted change in Energy= 1.125277D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.618456 -1.942192 -0.457150 2 6 0 -1.569605 0.169012 0.180953 3 6 0 -0.691939 1.340021 0.037010 4 6 0 0.639268 1.258791 -0.067337 5 6 0 1.447672 0.008906 -0.093850 6 6 0 0.724948 -1.844270 0.195439 7 1 0 -1.183589 -2.832729 -0.172485 8 1 0 -2.469994 0.190619 -0.436790 9 1 0 -1.203729 2.304049 0.034482 10 1 0 1.856286 -0.153435 -1.107030 11 1 0 0.639478 -1.858062 1.293514 12 1 0 2.302934 0.074337 0.595917 13 1 0 1.244854 2.163847 -0.154720 14 1 0 1.379170 -2.674726 -0.102555 15 1 0 -0.566590 -1.883835 -1.547946 16 1 0 -1.847591 -0.039142 1.218641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.401883 0.000000 3 C 3.320017 1.470469 0.000000 4 C 3.461230 2.475558 1.337760 0.000000 5 C 2.864901 3.033993 2.523277 1.488768 0.000000 6 C 1.496729 3.052620 3.488894 3.115346 2.010045 7 H 1.092459 3.047027 4.206834 4.480446 3.873578 8 H 2.824445 1.092141 2.169583 3.308323 3.936844 9 H 4.314488 2.171106 1.091460 2.121219 3.509142 10 H 3.121914 3.674181 3.167443 2.134590 1.104470 11 H 2.157382 3.197948 3.684998 3.400984 2.462423 12 H 3.702682 3.895859 3.299030 2.147235 1.100696 13 H 4.519175 3.466010 2.113438 1.092473 2.165320 14 H 2.157047 4.106397 4.519643 4.002656 2.684521 15 H 1.093586 2.865190 3.594586 3.677281 3.123158 16 H 2.817915 1.094258 2.152643 3.085910 3.547351 6 7 8 9 10 6 C 0.000000 7 H 2.180581 0.000000 8 H 3.840331 3.296259 0.000000 9 H 4.577582 5.140985 2.508408 0.000000 10 H 2.415631 4.158465 4.391389 4.087294 0.000000 11 H 1.101482 2.534305 4.106076 4.722896 3.185748 12 H 2.516242 4.604054 4.884756 4.193269 1.775218 13 H 4.056836 5.555486 4.215838 2.459881 2.578864 14 H 1.098392 2.568577 4.810196 5.610557 2.755635 15 H 2.170030 1.781286 3.026711 4.521991 3.009821 16 H 3.305055 3.190651 1.783431 2.703208 4.374987 11 12 13 14 15 11 H 0.000000 12 H 2.643463 0.000000 13 H 4.317362 2.459480 0.000000 14 H 1.778509 2.983044 4.840719 0.000000 15 H 3.086933 4.082248 4.648241 2.549636 0.000000 16 H 3.082140 4.198514 4.037635 4.370795 3.563405 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 -1.626283 0.839018 -0.350351 2 6 0 0.622042 1.495006 0.182337 3 6 0 1.654587 0.465116 -0.005964 4 6 0 1.387934 -0.842862 -0.093661 5 6 0 0.039644 -1.473029 -0.055771 6 6 0 -1.682379 -0.502946 0.310089 7 1 0 -2.417382 1.521470 -0.031151 8 1 0 0.737644 2.381901 -0.444422 9 1 0 2.678224 0.840404 -0.057061 10 1 0 -0.223462 -1.859072 -1.056571 11 1 0 -1.633702 -0.412667 1.406785 12 1 0 0.019648 -2.326865 0.638559 13 1 0 2.196991 -1.566700 -0.216056 14 1 0 -2.607119 -1.038596 0.056316 15 1 0 -1.625944 0.775965 -1.442118 16 1 0 0.501834 1.802341 1.225647 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5391011 3.0105462 1.9581998 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 138.4111677167 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise1\product_minimisedTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999483 0.001514 -0.003141 0.031969 Ang= 3.69 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) = 0.202606636999 A.U. after 13 cycles NFock= 12 Conv=0.69D-08 -V/T= 1.0098 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 0.011579401 0.049160813 0.006744153 2 6 0.002245087 -0.040629831 -0.007462808 3 6 0.005567408 -0.021119723 -0.003047589 4 6 -0.004909406 -0.019836473 0.005045812 5 6 -0.004727138 -0.066638677 -0.005015750 6 6 -0.008473559 0.075614870 0.004879486 7 1 -0.008408650 0.017946772 0.006788128 8 1 0.009474161 -0.008253784 -0.002811610 9 1 -0.001179198 -0.000499974 -0.000726350 10 1 -0.004409538 -0.002472209 0.004101489 11 1 0.003711877 0.004876341 -0.005180074 12 1 -0.009406569 -0.008238092 0.001655211 13 1 0.001227192 -0.000780431 -0.000520818 14 1 0.007244382 0.018783880 -0.005203455 15 1 -0.007773978 0.011174307 0.007099042 16 1 0.008238530 -0.009087789 -0.006344867 ------------------------------------------------------------------- Cartesian Forces: Max 0.075614870 RMS 0.018969580 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.097794972 RMS 0.015387927 Search for a saddle point. Step number 3 out of a maximum of 99 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 --- -0.03831 -0.01739 -0.00095 -0.00008 0.00449 Eigenvalues --- 0.01402 0.01467 0.01781 0.02080 0.02286 Eigenvalues --- 0.02461 0.02823 0.02886 0.03184 0.03379 Eigenvalues --- 0.04045 0.04614 0.04944 0.05668 0.06733 Eigenvalues --- 0.07010 0.07210 0.07790 0.09792 0.10444 Eigenvalues --- 0.11165 0.11285 0.12277 0.23565 0.23898 Eigenvalues --- 0.24055 0.24074 0.24123 0.24955 0.25016 Eigenvalues --- 0.26280 0.26767 0.27523 0.33963 0.36779 Eigenvalues --- 0.36965 0.72412 Eigenvectors required to have negative eigenvalues: R1 R12 A1 D24 D23 1 0.86601 0.38093 -0.08303 -0.08136 -0.07642 D15 A9 D17 A19 D21 1 0.07114 -0.06604 -0.06493 0.06293 0.06248 RFO step: Lambda0=8.652491296D-02 Lambda=-8.48134899D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.267 Iteration 1 RMS(Cart)= 0.03867278 RMS(Int)= 0.00407526 Iteration 2 RMS(Cart)= 0.00580220 RMS(Int)= 0.00059752 Iteration 3 RMS(Cart)= 0.00000643 RMS(Int)= 0.00059750 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00059750 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.53890 -0.08449 0.00000 0.23833 0.23809 4.77699 R2 2.82841 -0.01768 0.00000 -0.02263 -0.02253 2.80588 R3 2.06445 -0.00851 0.00000 -0.00931 -0.00931 2.05514 R4 2.06658 -0.00685 0.00000 -0.00960 -0.00960 2.05698 R5 2.77878 -0.01559 0.00000 -0.02191 -0.02178 2.75700 R6 2.06385 -0.00638 0.00000 -0.01074 -0.01074 2.05311 R7 2.06785 -0.00638 0.00000 -0.01140 -0.01140 2.05644 R8 2.52800 -0.00126 0.00000 0.00105 0.00125 2.52925 R9 2.06256 0.00011 0.00000 0.00261 0.00261 2.06517 R10 2.81336 -0.01539 0.00000 -0.00565 -0.00553 2.80783 R11 2.06447 0.00008 0.00000 0.00364 0.00364 2.06811 R12 3.79843 -0.09779 0.00000 -0.11971 -0.11979 3.67864 R13 2.08715 -0.00503 0.00000 -0.00175 -0.00175 2.08539 R14 2.08001 -0.00676 0.00000 -0.00305 -0.00305 2.07696 R15 2.08150 -0.00551 0.00000 -0.00203 -0.00203 2.07947 R16 2.07566 -0.00848 0.00000 -0.00266 -0.00266 2.07300 A1 1.75391 0.00795 0.00000 -0.03143 -0.03171 1.72220 A2 2.02911 -0.01809 0.00000 -0.02504 -0.02438 2.00472 A3 1.80994 -0.00311 0.00000 -0.02445 -0.02409 1.78585 A4 1.98671 0.00539 0.00000 0.02733 0.02640 2.01312 A5 1.97017 0.00173 0.00000 0.02437 0.02339 1.99355 A6 1.90492 0.00492 0.00000 0.02148 0.02013 1.92505 A7 2.02374 -0.01611 0.00000 -0.05877 -0.05859 1.96515 A8 1.76562 -0.00226 0.00000 -0.02047 -0.01961 1.74601 A9 1.75721 -0.00265 0.00000 -0.02946 -0.02924 1.72796 A10 2.00528 0.00964 0.00000 0.03581 0.03382 2.03910 A11 1.97789 0.00739 0.00000 0.03579 0.03341 2.01130 A12 1.90785 0.00162 0.00000 0.02508 0.02328 1.93114 A13 2.15702 0.00316 0.00000 0.00213 0.00220 2.15922 A14 2.00836 -0.00282 0.00000 0.00188 0.00184 2.01019 A15 2.11772 -0.00035 0.00000 -0.00399 -0.00402 2.11369 A16 2.20522 0.00469 0.00000 0.02686 0.02692 2.23214 A17 2.10313 -0.00082 0.00000 -0.01165 -0.01168 2.09145 A18 1.97479 -0.00388 0.00000 -0.01519 -0.01523 1.95956 A19 2.18489 -0.01388 0.00000 0.01573 0.01548 2.20037 A20 1.91838 0.00447 0.00000 0.00211 0.00235 1.92073 A21 1.93998 0.01014 0.00000 0.00155 0.00152 1.94150 A22 1.70070 0.00212 0.00000 -0.00752 -0.00785 1.69285 A23 1.81728 -0.00357 0.00000 -0.01959 -0.01916 1.79813 A24 1.87144 0.00118 0.00000 0.00674 0.00662 1.87806 A25 1.89683 0.00912 0.00000 0.02729 0.02656 1.92339 A26 1.94356 0.00025 0.00000 0.00865 0.00888 1.95244 A27 1.94641 0.00636 0.00000 0.00501 0.00527 1.95168 A28 1.75475 0.00140 0.00000 -0.00246 -0.00275 1.75200 A29 2.03069 -0.02097 0.00000 -0.04724 -0.04686 1.98384 A30 1.88306 0.00341 0.00000 0.00894 0.00850 1.89156 D1 0.78596 -0.00160 0.00000 0.02110 0.02098 0.80694 D2 2.96718 -0.00053 0.00000 0.01688 0.01727 2.98445 D3 -1.35515 -0.00023 0.00000 0.02902 0.02849 -1.32666 D4 2.93858 0.00088 0.00000 0.01897 0.01903 2.95761 D5 -1.16339 0.00195 0.00000 0.01475 0.01533 -1.14806 D6 0.79747 0.00225 0.00000 0.02689 0.02654 0.82401 D7 -1.25405 -0.00536 0.00000 0.01439 0.01429 -1.23976 D8 0.92717 -0.00429 0.00000 0.01017 0.01059 0.93776 D9 2.88803 -0.00399 0.00000 0.02231 0.02180 2.90983 D10 -0.73966 -0.01554 0.00000 -0.01491 -0.01467 -0.75433 D11 1.17757 -0.00885 0.00000 0.00119 0.00137 1.17895 D12 -3.00103 0.00005 0.00000 0.02200 0.02226 -2.97877 D13 -2.92146 -0.00173 0.00000 0.02197 0.02250 -2.89896 D14 -1.00423 0.00497 0.00000 0.03806 0.03854 -0.96568 D15 1.10035 0.01386 0.00000 0.05887 0.05943 1.15979 D16 1.17766 -0.01438 0.00000 -0.05048 -0.05090 1.12677 D17 3.09489 -0.00769 0.00000 -0.03438 -0.03485 3.06004 D18 -1.08371 0.00120 0.00000 -0.01357 -0.01396 -1.09767 D19 -0.32321 -0.00057 0.00000 -0.02395 -0.02353 -0.34674 D20 2.83307 0.00005 0.00000 -0.02562 -0.02496 2.80810 D21 -2.37562 0.00740 0.00000 0.02121 0.02232 -2.35330 D22 0.78066 0.00802 0.00000 0.01954 0.02089 0.80155 D23 1.69685 -0.01004 0.00000 -0.07802 -0.07911 1.61774 D24 -1.43005 -0.00941 0.00000 -0.07969 -0.08055 -1.51060 D25 0.03055 0.00105 0.00000 0.00288 0.00371 0.03426 D26 -3.12268 0.00057 0.00000 0.00510 0.00586 -3.11682 D27 -3.12662 0.00037 0.00000 0.00470 0.00528 -3.12134 D28 0.00333 -0.00011 0.00000 0.00692 0.00743 0.01077 D29 -0.10597 -0.00163 0.00000 0.03844 0.03905 -0.06692 D30 1.90269 -0.00450 0.00000 0.04121 0.04147 1.94416 D31 -2.31143 0.00613 0.00000 0.05187 0.05217 -2.25925 D32 3.04653 -0.00119 0.00000 0.03636 0.03703 3.08357 D33 -1.22800 -0.00407 0.00000 0.03913 0.03946 -1.18854 D34 0.84107 0.00657 0.00000 0.04980 0.05016 0.89123 D35 0.66504 0.00124 0.00000 -0.00049 -0.00016 0.66488 D36 -1.37696 -0.00318 0.00000 -0.01944 -0.01927 -1.39622 D37 2.87886 0.00126 0.00000 -0.00733 -0.00748 2.87138 D38 -1.44376 0.00125 0.00000 -0.00559 -0.00514 -1.44890 D39 2.79743 -0.00317 0.00000 -0.02453 -0.02424 2.77319 D40 0.77006 0.00127 0.00000 -0.01242 -0.01246 0.75761 D41 2.92083 0.00016 0.00000 -0.00583 -0.00547 2.91536 D42 0.87884 -0.00427 0.00000 -0.02478 -0.02458 0.85426 D43 -1.14853 0.00017 0.00000 -0.01266 -0.01279 -1.16132 Item Value Threshold Converged? Maximum Force 0.097795 0.000450 NO RMS Force 0.015388 0.000300 NO Maximum Displacement 0.115241 0.001800 NO RMS Displacement 0.041893 0.001200 NO Predicted change in Energy=-1.276833D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.582846 -1.974199 -0.482231 2 6 0 -1.612472 0.226068 0.216936 3 6 0 -0.704673 1.353291 0.033127 4 6 0 0.623152 1.227310 -0.078137 5 6 0 1.423988 -0.024237 -0.081345 6 6 0 0.736011 -1.825897 0.183558 7 1 0 -1.151618 -2.856244 -0.197229 8 1 0 -2.511936 0.216373 -0.392381 9 1 0 -1.183083 2.335397 0.003251 10 1 0 1.859247 -0.192319 -1.081397 11 1 0 0.645959 -1.844553 1.280117 12 1 0 2.253783 0.032184 0.637152 13 1 0 1.247062 2.119310 -0.191170 14 1 0 1.436646 -2.613743 -0.119393 15 1 0 -0.548931 -1.880754 -1.566187 16 1 0 -1.847170 -0.016797 1.251422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.527872 0.000000 3 C 3.369366 1.458944 0.000000 4 C 3.444907 2.467300 1.338421 0.000000 5 C 2.826737 3.061326 2.538087 1.485840 0.000000 6 C 1.484808 3.118821 3.493628 3.066479 1.946654 7 H 1.087534 3.143973 4.239459 4.454145 3.829809 8 H 2.920286 1.086461 2.177117 3.309006 3.955520 9 H 4.378196 2.163171 1.092840 2.120605 3.517364 10 H 3.081869 3.730087 3.194489 2.133028 1.103542 11 H 2.152357 3.243199 3.688550 3.358827 2.402594 12 H 3.650350 3.893854 3.295851 2.144510 1.099082 13 H 4.493339 3.453672 2.108640 1.094397 2.153639 14 H 2.149190 4.180283 4.510640 3.926470 2.589816 15 H 1.088505 2.957929 3.611247 3.639798 3.089307 16 H 2.904392 1.088223 2.160251 3.068879 3.532251 6 7 8 9 10 6 C 0.000000 7 H 2.183978 0.000000 8 H 3.879657 3.365936 0.000000 9 H 4.586044 5.195606 2.532319 0.000000 10 H 2.351668 4.116255 4.443986 4.101412 0.000000 11 H 1.100409 2.537194 4.125163 4.737907 3.127090 12 H 2.441688 4.542682 4.879133 4.185531 1.777490 13 H 3.995779 5.523571 4.218023 2.447467 2.551647 14 H 1.096982 2.600764 4.865736 5.601072 2.639572 15 H 2.171565 1.785738 3.103087 4.543260 2.980797 16 H 3.329565 3.262643 1.788399 2.744406 4.382965 11 12 13 14 15 11 H 0.000000 12 H 2.553555 0.000000 13 H 4.270623 2.460834 0.000000 14 H 1.781984 2.870715 4.737393 0.000000 15 H 3.087154 4.045892 4.595299 2.563787 0.000000 16 H 3.091474 4.146992 4.027195 4.405305 3.619210 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 -1.609493 0.910602 -0.363636 2 6 0 0.788095 1.475996 0.203848 3 6 0 1.696970 0.357967 -0.025229 4 6 0 1.299455 -0.917249 -0.109937 5 6 0 -0.086371 -1.447988 -0.035622 6 6 0 -1.694763 -0.408292 0.313047 7 1 0 -2.341616 1.647375 -0.041312 8 1 0 0.927238 2.356343 -0.417460 9 1 0 2.752377 0.627410 -0.113655 10 1 0 -0.393011 -1.844161 -1.018894 11 1 0 -1.635231 -0.311958 1.407613 12 1 0 -0.159813 -2.269140 0.691218 13 1 0 2.039516 -1.709348 -0.260249 14 1 0 -2.623192 -0.936026 0.062273 15 1 0 -1.583865 0.854143 -1.450374 16 1 0 0.654233 1.759142 1.246027 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5566842 2.9773381 1.9524037 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 138.4692965159 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise1\product_minimisedTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999441 0.001576 -0.003350 0.033212 Ang= 3.83 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.201472073308 A.U. after 14 cycles NFock= 13 Conv=0.32D-08 -V/T= 1.0097 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 0.008211965 0.040976529 0.004793023 2 6 0.002121776 -0.036376241 -0.006839987 3 6 0.005390352 -0.017900769 -0.002117840 4 6 -0.003786777 -0.015368374 0.004841642 5 6 -0.006568206 -0.071221294 -0.004502682 6 6 -0.003799726 0.077736184 0.005468099 7 1 -0.008088765 0.015629638 0.006729555 8 1 0.007886202 -0.006640325 -0.003149200 9 1 -0.000868114 -0.000306074 -0.001152075 10 1 -0.002746497 -0.000180545 0.002536832 11 1 0.002437786 0.002602693 -0.003570109 12 1 -0.007350925 -0.005964805 0.001498869 13 1 0.000874844 -0.000550097 -0.000963028 14 1 0.005992399 0.015722678 -0.004220870 15 1 -0.007293541 0.010258209 0.005810159 16 1 0.007587228 -0.008417408 -0.005162387 ------------------------------------------------------------------- Cartesian Forces: Max 0.077736184 RMS 0.018399491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.092882563 RMS 0.013950388 Search for a saddle point. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.04203 -0.01231 -0.00109 -0.00009 0.00449 Eigenvalues --- 0.01406 0.01465 0.01777 0.02074 0.02286 Eigenvalues --- 0.02453 0.02817 0.02884 0.03179 0.03394 Eigenvalues --- 0.04010 0.04667 0.04939 0.05651 0.06652 Eigenvalues --- 0.06941 0.07221 0.07971 0.09747 0.10434 Eigenvalues --- 0.11075 0.11248 0.12269 0.23562 0.23898 Eigenvalues --- 0.24054 0.24073 0.24123 0.24950 0.25024 Eigenvalues --- 0.26279 0.26768 0.27520 0.33966 0.36741 Eigenvalues --- 0.36967 0.72344 Eigenvectors required to have negative eigenvalues: R1 R12 D24 D23 A1 1 -0.85862 -0.38704 0.09522 0.08938 0.08220 D15 A9 D17 D31 D13 1 -0.07511 0.06667 0.06553 -0.06506 -0.06385 RFO step: Lambda0=7.538079818D-02 Lambda=-7.67138515D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.271 Iteration 1 RMS(Cart)= 0.03823545 RMS(Int)= 0.00395975 Iteration 2 RMS(Cart)= 0.00564902 RMS(Int)= 0.00056151 Iteration 3 RMS(Cart)= 0.00000597 RMS(Int)= 0.00056150 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00056150 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.77699 -0.07436 0.00000 0.23752 0.23728 5.01427 R2 2.80588 -0.01288 0.00000 -0.01660 -0.01654 2.78934 R3 2.05514 -0.00668 0.00000 -0.00795 -0.00795 2.04719 R4 2.05698 -0.00513 0.00000 -0.00799 -0.00799 2.04899 R5 2.75700 -0.01173 0.00000 -0.01845 -0.01829 2.73871 R6 2.05311 -0.00470 0.00000 -0.00841 -0.00841 2.04471 R7 2.05644 -0.00467 0.00000 -0.00924 -0.00924 2.04721 R8 2.52925 -0.00062 0.00000 0.00164 0.00186 2.53111 R9 2.06517 0.00014 0.00000 0.00264 0.00264 2.06781 R10 2.80783 -0.01175 0.00000 -0.00268 -0.00256 2.80527 R11 2.06811 0.00015 0.00000 0.00348 0.00348 2.07159 R12 3.67864 -0.09288 0.00000 -0.13252 -0.13260 3.54604 R13 2.08539 -0.00335 0.00000 0.00099 0.00099 2.08638 R14 2.07696 -0.00488 0.00000 -0.00024 -0.00024 2.07673 R15 2.07947 -0.00380 0.00000 0.00023 0.00023 2.07970 R16 2.07300 -0.00630 0.00000 0.00013 0.00013 2.07313 A1 1.72220 0.00660 0.00000 -0.03254 -0.03278 1.68943 A2 2.00472 -0.01613 0.00000 -0.02434 -0.02371 1.98101 A3 1.78585 -0.00270 0.00000 -0.02182 -0.02149 1.76436 A4 2.01312 0.00478 0.00000 0.02422 0.02324 2.03636 A5 1.99355 0.00148 0.00000 0.02197 0.02094 2.01449 A6 1.92505 0.00400 0.00000 0.01988 0.01866 1.94371 A7 1.96515 -0.01511 0.00000 -0.06219 -0.06195 1.90320 A8 1.74601 -0.00113 0.00000 -0.01369 -0.01294 1.73307 A9 1.72796 -0.00181 0.00000 -0.02777 -0.02757 1.70039 A10 2.03910 0.00767 0.00000 0.02952 0.02761 2.06671 A11 2.01130 0.00553 0.00000 0.03098 0.02845 2.03975 A12 1.93114 0.00124 0.00000 0.02238 0.02085 1.95199 A13 2.15922 0.00281 0.00000 0.00449 0.00462 2.16384 A14 2.01019 -0.00220 0.00000 0.00126 0.00119 2.01138 A15 2.11369 -0.00062 0.00000 -0.00571 -0.00578 2.10791 A16 2.23214 0.00415 0.00000 0.02685 0.02696 2.25909 A17 2.09145 -0.00096 0.00000 -0.01252 -0.01257 2.07888 A18 1.95956 -0.00319 0.00000 -0.01432 -0.01438 1.94519 A19 2.20037 -0.01184 0.00000 0.01456 0.01429 2.21466 A20 1.92073 0.00262 0.00000 -0.00420 -0.00401 1.91672 A21 1.94150 0.00766 0.00000 -0.00412 -0.00419 1.93731 A22 1.69285 0.00350 0.00000 0.00187 0.00160 1.69444 A23 1.79813 -0.00218 0.00000 -0.01126 -0.01083 1.78729 A24 1.87806 0.00077 0.00000 0.00327 0.00325 1.88132 A25 1.92339 0.00842 0.00000 0.02589 0.02509 1.94848 A26 1.95244 -0.00043 0.00000 0.00440 0.00453 1.95697 A27 1.95168 0.00531 0.00000 0.00061 0.00082 1.95250 A28 1.75200 0.00227 0.00000 0.00543 0.00524 1.75725 A29 1.98384 -0.01868 0.00000 -0.04099 -0.04052 1.94331 A30 1.89156 0.00249 0.00000 0.00475 0.00459 1.89615 D1 0.80694 -0.00173 0.00000 0.02005 0.01995 0.82689 D2 2.98445 -0.00089 0.00000 0.01534 0.01563 3.00008 D3 -1.32666 -0.00035 0.00000 0.02814 0.02750 -1.29916 D4 2.95761 0.00051 0.00000 0.01611 0.01627 2.97389 D5 -1.14806 0.00135 0.00000 0.01140 0.01195 -1.13612 D6 0.82401 0.00189 0.00000 0.02420 0.02382 0.84784 D7 -1.23976 -0.00467 0.00000 0.01347 0.01345 -1.22631 D8 0.93776 -0.00384 0.00000 0.00876 0.00912 0.94688 D9 2.90983 -0.00329 0.00000 0.02156 0.02100 2.93083 D10 -0.75433 -0.01451 0.00000 -0.01922 -0.01897 -0.77330 D11 1.17895 -0.00722 0.00000 0.00447 0.00466 1.18361 D12 -2.97877 -0.00048 0.00000 0.01423 0.01451 -2.96426 D13 -2.89896 -0.00171 0.00000 0.01996 0.02044 -2.87852 D14 -0.96568 0.00558 0.00000 0.04365 0.04407 -0.92162 D15 1.15979 0.01232 0.00000 0.05341 0.05392 1.21370 D16 1.12677 -0.01369 0.00000 -0.05434 -0.05470 1.07207 D17 3.06004 -0.00640 0.00000 -0.03065 -0.03107 3.02897 D18 -1.09767 0.00034 0.00000 -0.02089 -0.02122 -1.11889 D19 -0.34674 -0.00075 0.00000 -0.02077 -0.02040 -0.36714 D20 2.80810 -0.00022 0.00000 -0.02359 -0.02300 2.78511 D21 -2.35330 0.00677 0.00000 0.02353 0.02438 -2.32892 D22 0.80155 0.00729 0.00000 0.02071 0.02178 0.82333 D23 1.61774 -0.00981 0.00000 -0.07880 -0.07973 1.53801 D24 -1.51060 -0.00929 0.00000 -0.08162 -0.08233 -1.59293 D25 0.03426 0.00082 0.00000 0.00373 0.00445 0.03871 D26 -3.11682 0.00044 0.00000 0.00500 0.00570 -3.11112 D27 -3.12134 0.00026 0.00000 0.00677 0.00724 -3.11410 D28 0.01077 -0.00013 0.00000 0.00804 0.00849 0.01926 D29 -0.06692 -0.00137 0.00000 0.03586 0.03645 -0.03047 D30 1.94416 -0.00259 0.00000 0.04532 0.04557 1.98973 D31 -2.25925 0.00494 0.00000 0.04406 0.04439 -2.21486 D32 3.08357 -0.00101 0.00000 0.03468 0.03529 3.11885 D33 -1.18854 -0.00223 0.00000 0.04414 0.04441 -1.14413 D34 0.89123 0.00529 0.00000 0.04288 0.04323 0.93446 D35 0.66488 0.00159 0.00000 0.00634 0.00673 0.67161 D36 -1.39622 -0.00249 0.00000 -0.01194 -0.01183 -1.40806 D37 2.87138 0.00100 0.00000 -0.00372 -0.00374 2.86764 D38 -1.44890 0.00167 0.00000 0.00187 0.00229 -1.44661 D39 2.77319 -0.00241 0.00000 -0.01640 -0.01628 2.75691 D40 0.75761 0.00108 0.00000 -0.00818 -0.00819 0.74942 D41 2.91536 0.00031 0.00000 0.00031 0.00074 2.91610 D42 0.85426 -0.00377 0.00000 -0.01796 -0.01783 0.83643 D43 -1.16132 -0.00028 0.00000 -0.00974 -0.00974 -1.17106 Item Value Threshold Converged? Maximum Force 0.092883 0.000450 NO RMS Force 0.013950 0.000300 NO Maximum Displacement 0.112504 0.001800 NO RMS Displacement 0.041480 0.001200 NO Predicted change in Energy=-2.814658D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.544667 -2.003004 -0.509023 2 6 0 -1.656533 0.282129 0.254290 3 6 0 -0.717155 1.362913 0.031045 4 6 0 0.606006 1.192147 -0.087651 5 6 0 1.400241 -0.061886 -0.070662 6 6 0 0.748809 -1.804598 0.173838 7 1 0 -1.116076 -2.878025 -0.223664 8 1 0 -2.555342 0.248703 -0.347188 9 1 0 -1.160246 2.361715 -0.027405 10 1 0 1.861271 -0.226443 -1.060275 11 1 0 0.647800 -1.832806 1.269361 12 1 0 2.208906 -0.005872 0.671381 13 1 0 1.246782 2.070667 -0.226738 14 1 0 1.490205 -2.554209 -0.129378 15 1 0 -0.526739 -1.876788 -1.585780 16 1 0 -1.850145 0.006547 1.283943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.653437 0.000000 3 C 3.413330 1.449264 0.000000 4 C 3.422074 2.462547 1.339404 0.000000 5 C 2.782582 3.093187 2.554165 1.484486 0.000000 6 C 1.476056 3.185368 3.493217 3.011520 1.876483 7 H 1.083328 3.241467 4.267268 4.421580 3.779669 8 H 3.023110 1.082012 2.182534 3.309315 3.977382 9 H 4.434148 2.156463 1.094235 2.119236 3.525876 10 H 3.041148 3.789680 3.219520 2.129340 1.104066 11 H 2.147928 3.288354 3.689058 3.315655 2.344778 12 H 3.600563 3.898529 3.293241 2.140250 1.098957 13 H 4.459122 3.443762 2.103429 1.096237 2.143756 14 H 2.142115 4.253701 4.499113 3.849511 2.494637 15 H 1.084278 3.053394 3.625747 3.598036 3.050033 16 H 2.992874 1.083336 2.166367 3.052801 3.522023 6 7 8 9 10 6 C 0.000000 7 H 2.188161 0.000000 8 H 3.924911 3.444296 0.000000 9 H 4.587281 5.243600 2.552131 0.000000 10 H 2.291545 4.073745 4.498969 4.110346 0.000000 11 H 1.100531 2.536310 4.148015 4.748119 3.078979 12 H 2.369567 4.483958 4.878560 4.176716 1.779926 13 H 3.927609 5.483855 4.217844 2.432740 2.519741 14 H 1.097052 2.628012 4.926480 5.585839 2.534315 15 H 2.174509 1.790295 3.188582 4.560128 2.949980 16 H 3.356656 3.336539 1.793469 2.782518 4.395935 11 12 13 14 15 11 H 0.000000 12 H 2.476351 0.000000 13 H 4.223055 2.458519 0.000000 14 H 1.785087 2.766182 4.632301 0.000000 15 H 3.087605 4.009845 4.535942 2.578385 0.000000 16 H 3.102122 4.105031 4.016678 4.439919 3.678813 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 -1.588582 0.978606 -0.378308 2 6 0 0.953452 1.444097 0.223447 3 6 0 1.729190 0.249532 -0.044150 4 6 0 1.205595 -0.980668 -0.124512 5 6 0 -0.210803 -1.411608 -0.015860 6 6 0 -1.698488 -0.317930 0.318584 7 1 0 -2.260307 1.763929 -0.053265 8 1 0 1.122260 2.316622 -0.393768 9 1 0 2.804085 0.409937 -0.171523 10 1 0 -0.554253 -1.816384 -0.983930 11 1 0 -1.629496 -0.208258 1.411461 12 1 0 -0.325027 -2.202663 0.738388 13 1 0 1.871490 -1.833137 -0.302324 14 1 0 -2.635865 -0.833875 0.076410 15 1 0 -1.540019 0.922948 -1.460067 16 1 0 0.804947 1.708702 1.263421 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5898466 2.9392963 1.9482557 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 138.5571062025 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise1\product_minimisedTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999459 0.001772 -0.003547 0.032664 Ang= 3.77 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) = 0.198903129747 A.U. after 14 cycles NFock= 13 Conv=0.76D-08 -V/T= 1.0096 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 0.005840696 0.033245452 0.003067371 2 6 0.002117172 -0.031837510 -0.006092422 3 6 0.005066640 -0.015396169 -0.001280001 4 6 -0.002595473 -0.011508452 0.004644149 5 6 -0.007746371 -0.072368191 -0.004228664 6 6 -0.001076594 0.077721634 0.005849954 7 1 -0.007645844 0.013520299 0.006502900 8 1 0.006346420 -0.005074320 -0.003142490 9 1 -0.000650714 -0.000237789 -0.001662336 10 1 -0.001174560 0.001813835 0.001339424 11 1 0.001402049 0.000478598 -0.002278723 12 1 -0.005421456 -0.003903494 0.001373102 13 1 0.000562126 -0.000395430 -0.001393272 14 1 0.004796700 0.012501327 -0.003194561 15 1 -0.006814191 0.009369471 0.004765843 16 1 0.006993398 -0.007929261 -0.004270275 ------------------------------------------------------------------- Cartesian Forces: Max 0.077721634 RMS 0.017631708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.085769294 RMS 0.012473267 Search for a saddle point. Step number 5 out of a maximum of 99 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 --- -0.04549 -0.00599 -0.00038 -0.00005 0.00449 Eigenvalues --- 0.01415 0.01463 0.01774 0.02063 0.02288 Eigenvalues --- 0.02443 0.02809 0.02881 0.03164 0.03420 Eigenvalues --- 0.03966 0.04727 0.04937 0.05630 0.06527 Eigenvalues --- 0.06851 0.07229 0.08216 0.09697 0.10418 Eigenvalues --- 0.10968 0.11209 0.12267 0.23557 0.23897 Eigenvalues --- 0.24052 0.24071 0.24123 0.24942 0.25036 Eigenvalues --- 0.26278 0.26768 0.27515 0.33965 0.36690 Eigenvalues --- 0.36958 0.72245 Eigenvectors required to have negative eigenvalues: R1 R12 D24 D23 A1 1 0.84852 0.39568 -0.10846 -0.10182 -0.08157 D15 D31 A9 D13 D17 1 0.07831 0.07152 -0.06810 0.06758 -0.06715 RFO step: Lambda0=6.410020181D-02 Lambda=-6.66632037D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.262 Iteration 1 RMS(Cart)= 0.03492773 RMS(Int)= 0.00386973 Iteration 2 RMS(Cart)= 0.00555118 RMS(Int)= 0.00047724 Iteration 3 RMS(Cart)= 0.00000572 RMS(Int)= 0.00047723 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00047723 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.01427 -0.06476 0.00000 0.23692 0.23676 5.25103 R2 2.78934 -0.00900 0.00000 -0.01145 -0.01156 2.77779 R3 2.04719 -0.00517 0.00000 -0.00671 -0.00671 2.04049 R4 2.04899 -0.00375 0.00000 -0.00667 -0.00667 2.04232 R5 2.73871 -0.00872 0.00000 -0.01544 -0.01526 2.72345 R6 2.04471 -0.00337 0.00000 -0.00653 -0.00653 2.03818 R7 2.04721 -0.00329 0.00000 -0.00739 -0.00739 2.03982 R8 2.53111 -0.00018 0.00000 0.00224 0.00248 2.53359 R9 2.06781 0.00014 0.00000 0.00274 0.00274 2.07054 R10 2.80527 -0.00890 0.00000 0.00008 0.00020 2.80547 R11 2.07159 0.00019 0.00000 0.00305 0.00305 2.07464 R12 3.54604 -0.08577 0.00000 -0.14238 -0.14247 3.40357 R13 2.08638 -0.00196 0.00000 0.00375 0.00375 2.09013 R14 2.07673 -0.00326 0.00000 0.00279 0.00279 2.07952 R15 2.07970 -0.00241 0.00000 0.00248 0.00248 2.08218 R16 2.07313 -0.00442 0.00000 0.00320 0.00320 2.07633 A1 1.68943 0.00542 0.00000 -0.03304 -0.03322 1.65621 A2 1.98101 -0.01427 0.00000 -0.02206 -0.02152 1.95949 A3 1.76436 -0.00224 0.00000 -0.01983 -0.01953 1.74483 A4 2.03636 0.00408 0.00000 0.02064 0.01970 2.05606 A5 2.01449 0.00121 0.00000 0.01900 0.01795 2.03245 A6 1.94371 0.00324 0.00000 0.01815 0.01711 1.96081 A7 1.90320 -0.01388 0.00000 -0.06201 -0.06170 1.84150 A8 1.73307 -0.00013 0.00000 -0.00751 -0.00716 1.72591 A9 1.70039 -0.00124 0.00000 -0.02651 -0.02620 1.67419 A10 2.06671 0.00586 0.00000 0.02262 0.02099 2.08770 A11 2.03975 0.00394 0.00000 0.02546 0.02297 2.06272 A12 1.95199 0.00101 0.00000 0.01951 0.01830 1.97028 A13 2.16384 0.00269 0.00000 0.00844 0.00874 2.17258 A14 2.01138 -0.00181 0.00000 -0.00063 -0.00078 2.01060 A15 2.10791 -0.00089 0.00000 -0.00777 -0.00792 2.09999 A16 2.25909 0.00351 0.00000 0.02583 0.02606 2.28515 A17 2.07888 -0.00099 0.00000 -0.01293 -0.01304 2.06584 A18 1.94519 -0.00252 0.00000 -0.01290 -0.01302 1.93217 A19 2.21466 -0.01018 0.00000 0.01344 0.01325 2.22792 A20 1.91672 0.00106 0.00000 -0.01062 -0.01059 1.90612 A21 1.93731 0.00552 0.00000 -0.01022 -0.01032 1.92700 A22 1.69444 0.00473 0.00000 0.01233 0.01222 1.70666 A23 1.78729 -0.00079 0.00000 -0.00236 -0.00209 1.78521 A24 1.88132 0.00039 0.00000 -0.00153 -0.00162 1.87970 A25 1.94848 0.00753 0.00000 0.02383 0.02308 1.97156 A26 1.95697 -0.00111 0.00000 -0.00049 -0.00058 1.95639 A27 1.95250 0.00419 0.00000 -0.00522 -0.00504 1.94746 A28 1.75725 0.00314 0.00000 0.01433 0.01422 1.77147 A29 1.94331 -0.01610 0.00000 -0.03126 -0.03080 1.91252 A30 1.89615 0.00175 0.00000 -0.00035 -0.00033 1.89582 D1 0.82689 -0.00169 0.00000 0.00804 0.00803 0.83492 D2 3.00008 -0.00112 0.00000 0.00289 0.00305 3.00313 D3 -1.29916 -0.00039 0.00000 0.01524 0.01455 -1.28460 D4 2.97389 0.00025 0.00000 0.00313 0.00340 2.97728 D5 -1.13612 0.00082 0.00000 -0.00202 -0.00159 -1.13770 D6 0.84784 0.00155 0.00000 0.01032 0.00992 0.85776 D7 -1.22631 -0.00397 0.00000 0.00224 0.00232 -1.22399 D8 0.94688 -0.00339 0.00000 -0.00290 -0.00267 0.94421 D9 2.93083 -0.00267 0.00000 0.00944 0.00884 2.93967 D10 -0.77330 -0.01347 0.00000 -0.02311 -0.02285 -0.79615 D11 1.18361 -0.00575 0.00000 0.00855 0.00870 1.19230 D12 -2.96426 -0.00120 0.00000 0.00390 0.00416 -2.96010 D13 -2.87852 -0.00166 0.00000 0.01601 0.01643 -2.86209 D14 -0.92162 0.00607 0.00000 0.04767 0.04798 -0.87364 D15 1.21370 0.01062 0.00000 0.04302 0.04344 1.25714 D16 1.07207 -0.01285 0.00000 -0.05819 -0.05845 1.01362 D17 3.02897 -0.00512 0.00000 -0.02653 -0.02691 3.00207 D18 -1.11889 -0.00057 0.00000 -0.03118 -0.03145 -1.15033 D19 -0.36714 -0.00091 0.00000 -0.00621 -0.00619 -0.37333 D20 2.78511 -0.00049 0.00000 -0.01024 -0.01005 2.77505 D21 -2.32892 0.00587 0.00000 0.03505 0.03555 -2.29337 D22 0.82333 0.00629 0.00000 0.03103 0.03169 0.85502 D23 1.53801 -0.00943 0.00000 -0.06613 -0.06691 1.47111 D24 -1.59293 -0.00902 0.00000 -0.07016 -0.07077 -1.66370 D25 0.03871 0.00063 0.00000 0.00366 0.00392 0.04262 D26 -3.11112 0.00030 0.00000 0.00365 0.00398 -3.10714 D27 -3.11410 0.00019 0.00000 0.00795 0.00802 -3.10608 D28 0.01926 -0.00014 0.00000 0.00793 0.00808 0.02734 D29 -0.03047 -0.00108 0.00000 0.01795 0.01828 -0.01219 D30 1.98973 -0.00085 0.00000 0.03555 0.03566 2.02539 D31 -2.21486 0.00377 0.00000 0.02046 0.02075 -2.19411 D32 3.11885 -0.00077 0.00000 0.01797 0.01823 3.13709 D33 -1.14413 -0.00054 0.00000 0.03558 0.03561 -1.10852 D34 0.93446 0.00408 0.00000 0.02049 0.02071 0.95517 D35 0.67161 0.00187 0.00000 0.02565 0.02604 0.69765 D36 -1.40806 -0.00189 0.00000 0.00778 0.00782 -1.40024 D37 2.86764 0.00077 0.00000 0.01294 0.01304 2.88067 D38 -1.44661 0.00202 0.00000 0.02050 0.02079 -1.42582 D39 2.75691 -0.00174 0.00000 0.00264 0.00256 2.75948 D40 0.74942 0.00092 0.00000 0.00780 0.00778 0.75720 D41 2.91610 0.00046 0.00000 0.01916 0.01951 2.93561 D42 0.83643 -0.00330 0.00000 0.00130 0.00128 0.83772 D43 -1.17106 -0.00064 0.00000 0.00646 0.00650 -1.16456 Item Value Threshold Converged? Maximum Force 0.085769 0.000450 NO RMS Force 0.012473 0.000300 NO Maximum Displacement 0.104690 0.001800 NO RMS Displacement 0.038440 0.001200 NO Predicted change in Energy=-3.531515D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.503458 -2.031227 -0.533515 2 6 0 -1.702303 0.337529 0.286904 3 6 0 -0.728282 1.369603 0.035651 4 6 0 0.589066 1.155259 -0.091526 5 6 0 1.376575 -0.103006 -0.066848 6 6 0 0.763523 -1.780155 0.168232 7 1 0 -1.075274 -2.900569 -0.245078 8 1 0 -2.595587 0.289582 -0.315617 9 1 0 -1.133779 2.384397 -0.043666 10 1 0 1.851983 -0.254268 -1.053992 11 1 0 0.645727 -1.819495 1.263054 12 1 0 2.178232 -0.039307 0.684315 13 1 0 1.245480 2.020959 -0.249526 14 1 0 1.538845 -2.500401 -0.127341 15 1 0 -0.499701 -1.878299 -1.603383 16 1 0 -1.867933 0.030588 1.308430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.778726 0.000000 3 C 3.455451 1.441188 0.000000 4 C 3.397449 2.462166 1.340717 0.000000 5 C 2.733192 3.130288 2.570896 1.484591 0.000000 6 C 1.469941 3.252531 3.487697 2.952044 1.801089 7 H 1.079780 3.340875 4.293434 4.386724 3.724203 8 H 3.132194 1.078558 2.185558 3.307813 3.999260 9 H 4.487203 2.149922 1.095685 2.116899 3.534061 10 H 2.996095 3.844629 3.237599 2.123221 1.106050 11 H 2.143156 3.334496 3.683037 3.269137 2.291094 12 H 3.555604 3.918991 3.294483 2.134096 1.100435 13 H 4.422629 3.436730 2.097933 1.097852 2.135834 14 H 2.134503 4.327873 4.488135 3.777196 2.403641 15 H 1.080749 3.151083 3.645208 3.559999 3.005497 16 H 3.083121 1.079427 2.170653 3.043288 3.526481 6 7 8 9 10 6 C 0.000000 7 H 2.192562 0.000000 8 H 3.975115 3.534599 0.000000 9 H 4.581282 5.289126 2.568869 0.000000 10 H 2.237613 4.028162 4.541129 4.110728 0.000000 11 H 1.101843 2.530816 4.176904 4.748354 3.045274 12 H 2.301802 4.431241 4.888495 4.168179 1.781673 13 H 3.854253 5.441264 4.213766 2.415644 2.488306 14 H 1.098746 2.647190 4.991291 5.568767 2.449867 15 H 2.178070 1.794802 3.278839 4.583159 2.910279 16 H 3.391666 3.410773 1.798356 2.812039 4.415876 11 12 13 14 15 11 H 0.000000 12 H 2.419211 0.000000 13 H 4.170933 2.446790 0.000000 14 H 1.787314 2.669191 4.532514 0.000000 15 H 3.087381 3.973258 4.481383 2.592563 0.000000 16 H 3.121434 4.094614 4.010255 4.480344 3.740930 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 -1.570189 1.038278 -0.389865 2 6 0 1.112628 1.403878 0.234753 3 6 0 1.751517 0.145760 -0.058473 4 6 0 1.112605 -1.030503 -0.134097 5 6 0 -0.327766 -1.365183 -0.002446 6 6 0 -1.693316 -0.238339 0.328337 7 1 0 -2.183414 1.863287 -0.059349 8 1 0 1.313294 2.261454 -0.387808 9 1 0 2.834325 0.198313 -0.217505 10 1 0 -0.696764 -1.769692 -0.963466 11 1 0 -1.612253 -0.109403 1.419603 12 1 0 -0.472990 -2.140614 0.764741 13 1 0 1.704467 -1.933744 -0.331922 14 1 0 -2.645730 -0.738105 0.103871 15 1 0 -1.505304 0.980279 -1.467104 16 1 0 0.951499 1.664873 1.269684 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6410904 2.8943137 1.9431279 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 138.6583526795 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise1\product_minimisedTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999527 0.001823 -0.003903 0.030444 Ang= 3.52 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) = 0.195720484549 A.U. after 14 cycles NFock= 13 Conv=0.96D-08 -V/T= 1.0094 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 0.004000842 0.026453979 0.001355159 2 6 0.002301471 -0.027738240 -0.005232961 3 6 0.004942446 -0.013369253 -0.000771869 4 6 -0.001757301 -0.008267121 0.004656938 5 6 -0.007559255 -0.069082799 -0.004161374 6 6 -0.000310602 0.074326738 0.006123535 7 1 -0.007136977 0.011595927 0.006089955 8 1 0.004882826 -0.003577848 -0.002836236 9 1 -0.000544116 -0.000211051 -0.002173155 10 1 0.000113319 0.003312784 0.000468966 11 1 0.000656874 -0.001249591 -0.001260461 12 1 -0.003663273 -0.002097059 0.001312763 13 1 0.000316464 -0.000271079 -0.001715715 14 1 0.003763263 0.009199045 -0.002181337 15 1 -0.006407992 0.008541965 0.003856504 16 1 0.006402011 -0.007566395 -0.003530714 ------------------------------------------------------------------- Cartesian Forces: Max 0.074326738 RMS 0.016379872 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.075658454 RMS 0.010882379 Search for a saddle point. Step number 6 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.05039 -0.00251 -0.00018 0.00438 0.00626 Eigenvalues --- 0.01433 0.01477 0.01773 0.02049 0.02295 Eigenvalues --- 0.02432 0.02800 0.02878 0.03139 0.03465 Eigenvalues --- 0.03918 0.04779 0.04984 0.05609 0.06367 Eigenvalues --- 0.06747 0.07233 0.08615 0.09640 0.10398 Eigenvalues --- 0.10861 0.11172 0.12277 0.23552 0.23896 Eigenvalues --- 0.24049 0.24069 0.24123 0.24934 0.25052 Eigenvalues --- 0.26278 0.26768 0.27511 0.33986 0.36644 Eigenvalues --- 0.36956 0.72124 Eigenvectors required to have negative eigenvalues: R1 R12 D24 D23 A1 1 -0.84662 -0.38750 0.12073 0.11310 0.08361 D15 D31 A9 D13 D17 1 -0.08000 -0.07137 0.07021 -0.06992 0.06900 RFO step: Lambda0=5.115172612D-02 Lambda=-5.50999311D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.431 Iteration 1 RMS(Cart)= 0.06938968 RMS(Int)= 0.00420032 Iteration 2 RMS(Cart)= 0.00530821 RMS(Int)= 0.00130782 Iteration 3 RMS(Cart)= 0.00000797 RMS(Int)= 0.00130781 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00130781 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.25103 -0.05603 0.00000 0.23459 0.23361 5.48464 R2 2.77779 -0.00564 0.00000 -0.01034 -0.00985 2.76794 R3 2.04049 -0.00393 0.00000 -0.00747 -0.00747 2.03302 R4 2.04232 -0.00263 0.00000 -0.00819 -0.00819 2.03413 R5 2.72345 -0.00619 0.00000 -0.01607 -0.01572 2.70773 R6 2.03818 -0.00230 0.00000 -0.00588 -0.00588 2.03230 R7 2.03982 -0.00217 0.00000 -0.00809 -0.00809 2.03173 R8 2.53359 -0.00011 0.00000 0.00270 0.00332 2.53690 R9 2.07054 0.00016 0.00000 0.00444 0.00444 2.07499 R10 2.80547 -0.00675 0.00000 -0.00315 -0.00267 2.80280 R11 2.07464 0.00022 0.00000 0.00488 0.00488 2.07952 R12 3.40357 -0.07566 0.00000 -0.08986 -0.08979 3.31378 R13 2.09013 -0.00082 0.00000 0.00398 0.00398 2.09411 R14 2.07952 -0.00189 0.00000 0.00344 0.00344 2.08296 R15 2.08218 -0.00128 0.00000 0.00207 0.00207 2.08426 R16 2.07633 -0.00279 0.00000 0.00571 0.00571 2.08204 A1 1.65621 0.00441 0.00000 -0.04774 -0.04907 1.60714 A2 1.95949 -0.01258 0.00000 -0.04809 -0.04651 1.91298 A3 1.74483 -0.00176 0.00000 -0.01720 -0.01656 1.72826 A4 2.05606 0.00334 0.00000 0.02064 0.01809 2.07414 A5 2.03245 0.00101 0.00000 0.02997 0.02784 2.06029 A6 1.96081 0.00261 0.00000 0.02956 0.02727 1.98808 A7 1.84150 -0.01232 0.00000 -0.08995 -0.09132 1.75019 A8 1.72591 0.00057 0.00000 -0.00015 0.00164 1.72755 A9 1.67419 -0.00093 0.00000 -0.04235 -0.04203 1.63216 A10 2.08770 0.00425 0.00000 0.02024 0.01786 2.10556 A11 2.06272 0.00264 0.00000 0.02956 0.02401 2.08673 A12 1.97028 0.00089 0.00000 0.03090 0.02878 1.99906 A13 2.17258 0.00282 0.00000 0.01471 0.01330 2.18588 A14 2.01060 -0.00165 0.00000 -0.00119 -0.00050 2.01010 A15 2.09999 -0.00117 0.00000 -0.01348 -0.01279 2.08720 A16 2.28515 0.00283 0.00000 0.02894 0.02769 2.31284 A17 2.06584 -0.00092 0.00000 -0.01564 -0.01500 2.05084 A18 1.93217 -0.00191 0.00000 -0.01330 -0.01269 1.91948 A19 2.22792 -0.00903 0.00000 -0.01121 -0.01332 2.21460 A20 1.90612 -0.00008 0.00000 -0.00735 -0.00612 1.90001 A21 1.92700 0.00379 0.00000 -0.00932 -0.00939 1.91761 A22 1.70666 0.00570 0.00000 0.01807 0.01764 1.72430 A23 1.78521 0.00054 0.00000 0.00884 0.01041 1.79562 A24 1.87970 0.00001 0.00000 0.00633 0.00600 1.88570 A25 1.97156 0.00641 0.00000 0.00616 0.00316 1.97472 A26 1.95639 -0.00167 0.00000 0.00594 0.00710 1.96350 A27 1.94746 0.00311 0.00000 -0.00263 -0.00287 1.94459 A28 1.77147 0.00389 0.00000 0.02318 0.02332 1.79479 A29 1.91252 -0.01335 0.00000 -0.03494 -0.03332 1.87920 A30 1.89582 0.00114 0.00000 0.00347 0.00335 1.89917 D1 0.83492 -0.00149 0.00000 0.11375 0.11297 0.94789 D2 3.00313 -0.00120 0.00000 0.10204 0.10157 3.10470 D3 -1.28460 -0.00038 0.00000 0.12455 0.12246 -1.16214 D4 2.97728 0.00011 0.00000 0.09386 0.09452 3.07180 D5 -1.13770 0.00040 0.00000 0.08215 0.08312 -1.05458 D6 0.85776 0.00122 0.00000 0.10466 0.10401 0.96177 D7 -1.22399 -0.00328 0.00000 0.09774 0.09798 -1.12601 D8 0.94421 -0.00299 0.00000 0.08603 0.08658 1.03079 D9 2.93967 -0.00217 0.00000 0.10855 0.10747 3.04714 D10 -0.79615 -0.01242 0.00000 -0.07289 -0.07148 -0.86763 D11 1.19230 -0.00456 0.00000 -0.03605 -0.03519 1.15711 D12 -2.96010 -0.00202 0.00000 -0.02918 -0.02779 -2.98789 D13 -2.86209 -0.00153 0.00000 0.00743 0.00852 -2.85358 D14 -0.87364 0.00633 0.00000 0.04427 0.04480 -0.82884 D15 1.25714 0.00888 0.00000 0.05114 0.05220 1.30934 D16 1.01362 -0.01187 0.00000 -0.11161 -0.11198 0.90164 D17 3.00207 -0.00400 0.00000 -0.07476 -0.07569 2.92638 D18 -1.15033 -0.00146 0.00000 -0.06789 -0.06829 -1.21863 D19 -0.37333 -0.00111 0.00000 -0.08202 -0.08066 -0.45399 D20 2.77505 -0.00079 0.00000 -0.08766 -0.08566 2.68939 D21 -2.29337 0.00474 0.00000 -0.02849 -0.02754 -2.32091 D22 0.85502 0.00507 0.00000 -0.03413 -0.03254 0.82248 D23 1.47111 -0.00890 0.00000 -0.17764 -0.17889 1.29221 D24 -1.66370 -0.00858 0.00000 -0.18328 -0.18389 -1.84759 D25 0.04262 0.00044 0.00000 0.01087 0.01300 0.05563 D26 -3.10714 0.00014 0.00000 0.01049 0.01262 -3.09452 D27 -3.10608 0.00010 0.00000 0.01683 0.01826 -3.08783 D28 0.02734 -0.00021 0.00000 0.01645 0.01787 0.04521 D29 -0.01219 -0.00085 0.00000 0.09428 0.09609 0.08389 D30 2.02539 0.00048 0.00000 0.10473 0.10551 2.13090 D31 -2.19411 0.00270 0.00000 0.10243 0.10361 -2.09050 D32 3.13709 -0.00057 0.00000 0.09467 0.09647 -3.04963 D33 -1.10852 0.00077 0.00000 0.10511 0.10589 -1.00262 D34 0.95517 0.00299 0.00000 0.10281 0.10400 1.05916 D35 0.69765 0.00208 0.00000 0.00853 0.00951 0.70716 D36 -1.40024 -0.00140 0.00000 -0.01559 -0.01518 -1.41542 D37 2.88067 0.00060 0.00000 -0.01722 -0.01684 2.86383 D38 -1.42582 0.00229 0.00000 0.00815 0.00931 -1.41651 D39 2.75948 -0.00118 0.00000 -0.01597 -0.01538 2.74409 D40 0.75720 0.00082 0.00000 -0.01760 -0.01704 0.74016 D41 2.93561 0.00056 0.00000 -0.00556 -0.00466 2.93095 D42 0.83772 -0.00292 0.00000 -0.02969 -0.02935 0.80836 D43 -1.16456 -0.00092 0.00000 -0.03132 -0.03101 -1.19556 Item Value Threshold Converged? Maximum Force 0.075658 0.000450 NO RMS Force 0.010882 0.000300 NO Maximum Displacement 0.260332 0.001800 NO RMS Displacement 0.071081 0.001200 NO Predicted change in Energy=-3.842317D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.456252 -2.034777 -0.599565 2 6 0 -1.734916 0.383685 0.369805 3 6 0 -0.744395 1.356384 0.015072 4 6 0 0.567435 1.109547 -0.127767 5 6 0 1.367817 -0.136349 -0.044422 6 6 0 0.758570 -1.766192 0.173418 7 1 0 -1.057161 -2.889065 -0.341676 8 1 0 -2.658039 0.316613 -0.177855 9 1 0 -1.124953 2.374133 -0.143181 10 1 0 1.903908 -0.282584 -1.003185 11 1 0 0.587020 -1.820212 1.261595 12 1 0 2.119500 -0.045876 0.756674 13 1 0 1.222773 1.962613 -0.359634 14 1 0 1.567994 -2.464289 -0.093775 15 1 0 -0.446321 -1.810165 -1.652236 16 1 0 -1.789866 0.027723 1.382825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.902347 0.000000 3 C 3.458436 1.432868 0.000000 4 C 3.340255 2.464807 1.342471 0.000000 5 C 2.690621 3.173164 2.587128 1.483178 0.000000 6 C 1.464730 3.298183 3.469072 2.897779 1.753575 7 H 1.075828 3.417082 4.271877 4.321339 3.680533 8 H 3.248806 1.075447 2.186407 3.321887 4.053455 9 H 4.482626 2.144083 1.098035 2.112721 3.539234 10 H 2.967060 3.945891 3.276671 2.119092 1.108154 11 H 2.144382 3.323227 3.662957 3.242561 2.269520 12 H 3.525566 3.897526 3.273867 2.127474 1.102255 13 H 4.342329 3.431183 2.092287 1.100432 2.127448 14 H 2.130230 4.385781 4.467274 3.711412 2.337052 15 H 1.076413 3.249939 3.591072 3.446219 2.945814 16 H 3.156312 1.075145 2.174649 3.001516 3.469138 6 7 8 9 10 6 C 0.000000 7 H 2.196143 0.000000 8 H 4.016801 3.586924 0.000000 9 H 4.559626 5.267376 2.566114 0.000000 10 H 2.212981 3.999908 4.674566 4.119679 0.000000 11 H 1.102941 2.533033 4.143483 4.743078 3.037717 12 H 2.269759 4.402417 4.881559 4.146403 1.788747 13 H 3.795209 5.360709 4.219367 2.393328 2.432902 14 H 1.101770 2.670829 5.059628 5.537575 2.387405 15 H 2.187854 1.804084 3.404215 4.499571 2.877211 16 H 3.342952 3.466759 1.809117 2.876881 4.408322 11 12 13 14 15 11 H 0.000000 12 H 2.398273 0.000000 13 H 4.164413 2.466635 0.000000 14 H 1.792811 2.622240 4.448293 0.000000 15 H 3.091651 3.936877 4.323256 2.629476 0.000000 16 H 3.013163 3.959877 3.981953 4.434602 3.794014 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 -1.535424 1.074791 -0.451146 2 6 0 1.258199 1.347975 0.286862 3 6 0 1.750773 0.057646 -0.094628 4 6 0 1.014922 -1.063060 -0.163692 5 6 0 -0.429735 -1.327896 0.042807 6 6 0 -1.683751 -0.141588 0.351261 7 1 0 -2.074287 1.958649 -0.158182 8 1 0 1.500512 2.220593 -0.293146 9 1 0 2.820019 0.020253 -0.341601 10 1 0 -0.846625 -1.779258 -0.879408 11 1 0 -1.578761 0.050460 1.432266 12 1 0 -0.564660 -2.047905 0.866427 13 1 0 1.534207 -1.996473 -0.428333 14 1 0 -2.655750 -0.627446 0.169448 15 1 0 -1.419041 0.967667 -1.515873 16 1 0 1.034486 1.546254 1.319613 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6725990 2.8575731 1.9583487 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 138.8261327652 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise1\product_minimisedTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999571 0.005154 -0.002964 0.028665 Ang= 3.36 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) = 0.192435827309 A.U. after 15 cycles NFock= 14 Conv=0.68D-08 -V/T= 1.0093 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 0.002771133 0.020615961 0.004099473 2 6 0.005865076 -0.023118530 -0.006837867 3 6 0.000418840 -0.011247446 0.001237854 4 6 0.002103169 -0.004528611 0.003543471 5 6 -0.009391348 -0.063276976 -0.002032359 6 6 0.001631851 0.068725418 0.002607269 7 1 -0.006339655 0.009131790 0.005145635 8 1 0.002684164 -0.001156255 -0.001470601 9 1 -0.000446312 -0.000838858 -0.003069521 10 1 0.000909850 0.003937001 0.000807234 11 1 0.000182296 -0.002145662 -0.001311500 12 1 -0.002733053 -0.001728597 0.000775248 13 1 -0.000247733 -0.000512376 -0.002322329 14 1 0.002498542 0.006413156 -0.000747897 15 1 -0.005091904 0.006948988 0.002996535 16 1 0.005185085 -0.007219002 -0.003420646 ------------------------------------------------------------------- Cartesian Forces: Max 0.068725418 RMS 0.014785126 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.066170157 RMS 0.009286606 Search for a saddle point. Step number 7 out of a maximum of 99 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 --- -0.04281 -0.00314 -0.00020 0.00425 0.00577 Eigenvalues --- 0.01432 0.01483 0.01764 0.02022 0.02309 Eigenvalues --- 0.02416 0.02787 0.02878 0.03126 0.03451 Eigenvalues --- 0.03837 0.04747 0.04904 0.05572 0.06076 Eigenvalues --- 0.06598 0.07231 0.08468 0.09546 0.10338 Eigenvalues --- 0.10743 0.11110 0.12254 0.23541 0.23893 Eigenvalues --- 0.24042 0.24066 0.24123 0.24914 0.25049 Eigenvalues --- 0.26280 0.26761 0.27499 0.33931 0.36505 Eigenvalues --- 0.36939 0.71912 Eigenvectors required to have negative eigenvalues: R1 R12 D24 D23 D15 1 -0.84493 -0.40604 0.09979 0.09382 -0.09054 D13 A1 D21 A9 D22 1 -0.08555 0.07808 -0.07642 0.07437 -0.07044 RFO step: Lambda0=4.567424025D-02 Lambda=-4.52428475D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.357 Iteration 1 RMS(Cart)= 0.05494065 RMS(Int)= 0.00533700 Iteration 2 RMS(Cart)= 0.00743943 RMS(Int)= 0.00096178 Iteration 3 RMS(Cart)= 0.00000970 RMS(Int)= 0.00096176 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00096176 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.48464 -0.04677 0.00000 0.25177 0.25100 5.73564 R2 2.76794 -0.00474 0.00000 -0.01356 -0.01309 2.75484 R3 2.03302 -0.00248 0.00000 -0.00491 -0.00491 2.02811 R4 2.03413 -0.00153 0.00000 -0.00527 -0.00527 2.02885 R5 2.70773 -0.00600 0.00000 -0.02152 -0.02126 2.68647 R6 2.03230 -0.00148 0.00000 -0.00383 -0.00383 2.02847 R7 2.03173 -0.00110 0.00000 -0.00439 -0.00439 2.02734 R8 2.53690 0.00183 0.00000 0.00711 0.00754 2.54444 R9 2.07499 -0.00018 0.00000 0.00315 0.00315 2.07813 R10 2.80280 -0.00478 0.00000 -0.00247 -0.00214 2.80066 R11 2.07952 -0.00006 0.00000 0.00163 0.00163 2.08114 R12 3.31378 -0.06617 0.00000 -0.08808 -0.08796 3.22582 R13 2.09411 -0.00078 0.00000 0.00295 0.00295 2.09706 R14 2.08296 -0.00144 0.00000 0.00201 0.00201 2.08497 R15 2.08426 -0.00122 0.00000 0.00181 0.00181 2.08606 R16 2.08204 -0.00205 0.00000 0.00493 0.00493 2.08697 A1 1.60714 0.00295 0.00000 -0.05272 -0.05321 1.55393 A2 1.91298 -0.01036 0.00000 -0.03694 -0.03582 1.87716 A3 1.72826 -0.00071 0.00000 -0.01049 -0.01012 1.71814 A4 2.07414 0.00265 0.00000 0.01873 0.01642 2.09056 A5 2.06029 0.00033 0.00000 0.02144 0.01957 2.07986 A6 1.98808 0.00178 0.00000 0.01946 0.01788 2.00596 A7 1.75019 -0.00969 0.00000 -0.07376 -0.07420 1.67598 A8 1.72755 0.00162 0.00000 0.01387 0.01524 1.74279 A9 1.63216 -0.00109 0.00000 -0.05125 -0.05110 1.58106 A10 2.10556 0.00246 0.00000 0.01679 0.01568 2.12124 A11 2.08673 0.00126 0.00000 0.02148 0.01665 2.10339 A12 1.99906 0.00057 0.00000 0.01260 0.01132 2.01039 A13 2.18588 0.00207 0.00000 0.01323 0.01242 2.19830 A14 2.01010 -0.00108 0.00000 0.00043 0.00083 2.01093 A15 2.08720 -0.00099 0.00000 -0.01365 -0.01326 2.07395 A16 2.31284 0.00082 0.00000 0.01501 0.01430 2.32714 A17 2.05084 -0.00025 0.00000 -0.01034 -0.00997 2.04087 A18 1.91948 -0.00057 0.00000 -0.00470 -0.00436 1.91512 A19 2.21460 -0.00645 0.00000 0.00169 0.00049 2.21509 A20 1.90001 -0.00088 0.00000 -0.00765 -0.00687 1.89313 A21 1.91761 0.00276 0.00000 -0.00177 -0.00192 1.91569 A22 1.72430 0.00519 0.00000 0.00768 0.00731 1.73161 A23 1.79562 0.00035 0.00000 -0.00089 0.00021 1.79583 A24 1.88570 -0.00034 0.00000 0.00216 0.00205 1.88775 A25 1.97472 0.00550 0.00000 0.01332 0.01172 1.98643 A26 1.96350 -0.00223 0.00000 0.00130 0.00207 1.96557 A27 1.94459 0.00213 0.00000 -0.00066 -0.00079 1.94379 A28 1.79479 0.00394 0.00000 0.01139 0.01133 1.80612 A29 1.87920 -0.01044 0.00000 -0.02498 -0.02395 1.85525 A30 1.89917 0.00071 0.00000 -0.00101 -0.00116 1.89801 D1 0.94789 -0.00140 0.00000 0.07398 0.07391 1.02181 D2 3.10470 -0.00127 0.00000 0.07342 0.07289 -3.10560 D3 -1.16214 -0.00068 0.00000 0.07781 0.07599 -1.08615 D4 3.07180 0.00008 0.00000 0.06150 0.06259 3.13440 D5 -1.05458 0.00021 0.00000 0.06094 0.06157 -0.99301 D6 0.96177 0.00080 0.00000 0.06534 0.06467 1.02644 D7 -1.12601 -0.00223 0.00000 0.06406 0.06463 -1.06138 D8 1.03079 -0.00211 0.00000 0.06350 0.06361 1.09440 D9 3.04714 -0.00151 0.00000 0.06789 0.06671 3.11385 D10 -0.86763 -0.01087 0.00000 -0.04548 -0.04455 -0.91218 D11 1.15711 -0.00367 0.00000 -0.02114 -0.02052 1.13659 D12 -2.98789 -0.00279 0.00000 -0.02200 -0.02111 -3.00901 D13 -2.85358 -0.00126 0.00000 0.02524 0.02594 -2.82764 D14 -0.82884 0.00595 0.00000 0.04958 0.04997 -0.77887 D15 1.30934 0.00683 0.00000 0.04871 0.04938 1.35872 D16 0.90164 -0.01001 0.00000 -0.08340 -0.08361 0.81803 D17 2.92638 -0.00281 0.00000 -0.05905 -0.05958 2.86680 D18 -1.21863 -0.00193 0.00000 -0.05992 -0.06017 -1.27880 D19 -0.45399 -0.00113 0.00000 -0.05578 -0.05473 -0.50872 D20 2.68939 -0.00098 0.00000 -0.06325 -0.06180 2.62759 D21 -2.32091 0.00252 0.00000 -0.02916 -0.02860 -2.34950 D22 0.82248 0.00267 0.00000 -0.03663 -0.03566 0.78681 D23 1.29221 -0.00795 0.00000 -0.15522 -0.15586 1.13635 D24 -1.84759 -0.00780 0.00000 -0.16269 -0.16293 -2.01052 D25 0.05563 0.00028 0.00000 0.01334 0.01487 0.07050 D26 -3.09452 -0.00004 0.00000 0.00994 0.01147 -3.08305 D27 -3.08783 0.00012 0.00000 0.02113 0.02219 -3.06564 D28 0.04521 -0.00020 0.00000 0.01773 0.01878 0.06399 D29 0.08389 -0.00022 0.00000 0.07535 0.07662 0.16051 D30 2.13090 0.00154 0.00000 0.08013 0.08071 2.21161 D31 -2.09050 0.00221 0.00000 0.07719 0.07804 -2.01246 D32 -3.04963 0.00008 0.00000 0.07859 0.07987 -2.96976 D33 -1.00262 0.00183 0.00000 0.08337 0.08396 -0.91866 D34 1.05916 0.00250 0.00000 0.08043 0.08129 1.14046 D35 0.70716 0.00156 0.00000 0.01261 0.01342 0.72058 D36 -1.41542 -0.00118 0.00000 -0.00334 -0.00300 -1.41842 D37 2.86383 0.00037 0.00000 0.00255 0.00279 2.86662 D38 -1.41651 0.00189 0.00000 0.01478 0.01563 -1.40088 D39 2.74409 -0.00086 0.00000 -0.00117 -0.00079 2.74330 D40 0.74016 0.00070 0.00000 0.00472 0.00500 0.74516 D41 2.93095 0.00058 0.00000 0.01039 0.01117 2.94212 D42 0.80836 -0.00217 0.00000 -0.00556 -0.00525 0.80311 D43 -1.19556 -0.00061 0.00000 0.00033 0.00054 -1.19503 Item Value Threshold Converged? Maximum Force 0.066170 0.000450 NO RMS Force 0.009287 0.000300 NO Maximum Displacement 0.223624 0.001800 NO RMS Displacement 0.057575 0.001200 NO Predicted change in Energy=-1.449991D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.407312 -2.051888 -0.655649 2 6 0 -1.758282 0.436343 0.437893 3 6 0 -0.759506 1.350825 0.005267 4 6 0 0.549474 1.076457 -0.150466 5 6 0 1.350398 -0.164321 -0.026158 6 6 0 0.756543 -1.752699 0.169644 7 1 0 -1.030641 -2.891416 -0.413840 8 1 0 -2.706747 0.364081 -0.059519 9 1 0 -1.119056 2.365434 -0.219747 10 1 0 1.928431 -0.304950 -0.962944 11 1 0 0.538154 -1.814486 1.249958 12 1 0 2.065932 -0.064463 0.807717 13 1 0 1.203668 1.913784 -0.439878 14 1 0 1.598431 -2.429034 -0.061548 15 1 0 -0.395608 -1.781225 -1.694527 16 1 0 -1.730762 0.028749 1.429892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.035169 0.000000 3 C 3.484151 1.421618 0.000000 4 C 3.310165 2.466100 1.346461 0.000000 5 C 2.654942 3.200005 2.597758 1.482046 0.000000 6 C 1.457801 3.344878 3.457930 2.854728 1.707028 7 H 1.073228 3.511252 4.271507 4.279035 3.640974 8 H 3.388167 1.073418 2.183944 3.334475 4.091545 9 H 4.495479 2.136000 1.099700 2.109563 3.540529 10 H 2.932903 4.012943 3.302124 2.114220 1.109715 11 H 2.140469 3.316519 3.640380 3.212299 2.238583 12 H 3.494028 3.874556 3.260378 2.125902 1.103317 13 H 4.285834 3.424392 2.090246 1.101293 2.123962 14 H 2.125606 4.441548 4.455520 3.660148 2.278530 15 H 1.073622 3.364774 3.582102 3.382846 2.906264 16 H 3.229559 1.072824 2.172735 2.965586 3.413342 6 7 8 9 10 6 C 0.000000 7 H 2.197990 0.000000 8 H 4.065421 3.678740 0.000000 9 H 4.541863 5.261175 2.559659 0.000000 10 H 2.179920 3.968303 4.769555 4.119523 0.000000 11 H 1.103897 2.527671 4.121925 4.730551 3.018030 12 H 2.229747 4.367222 4.869724 4.135727 1.792200 13 H 3.743599 5.299317 4.223458 2.376446 2.391999 14 H 1.104379 2.692569 5.131866 5.513319 2.330912 15 H 2.191666 1.809960 3.552035 4.460172 2.848816 16 H 3.308847 3.523759 1.811998 2.924994 4.384828 11 12 13 14 15 11 H 0.000000 12 H 2.364796 0.000000 13 H 4.147101 2.492680 0.000000 14 H 1.794966 2.562298 4.377104 0.000000 15 H 3.089176 3.907387 4.217217 2.657531 0.000000 16 H 2.928801 3.848464 3.957307 4.398706 3.849758 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 -1.536670 1.090454 -0.493928 2 6 0 1.379622 1.295214 0.321893 3 6 0 1.751248 -0.001925 -0.125680 4 6 0 0.944860 -1.078516 -0.186083 5 6 0 -0.498359 -1.284518 0.080642 6 6 0 -1.670359 -0.077248 0.368499 7 1 0 -2.014500 2.011968 -0.221331 8 1 0 1.660488 2.178083 -0.220216 9 1 0 2.797039 -0.103855 -0.450137 10 1 0 -0.954813 -1.766897 -0.808418 11 1 0 -1.532639 0.165731 1.436480 12 1 0 -0.625506 -1.961552 0.942481 13 1 0 1.403350 -2.027966 -0.504166 14 1 0 -2.653767 -0.562805 0.238896 15 1 0 -1.395666 0.948490 -1.548739 16 1 0 1.093975 1.458035 1.343091 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7400719 2.7959143 1.9630030 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 138.9526895050 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise1\product_minimisedTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999784 0.004207 -0.004293 0.019906 Ang= 2.38 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) = 0.191142711041 A.U. after 15 cycles NFock= 14 Conv=0.91D-08 -V/T= 1.0092 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 0.001486865 0.015072136 0.003605589 2 6 0.006459311 -0.019454461 -0.006235825 3 6 -0.001956995 -0.008697730 0.002110507 4 6 0.004658985 -0.002936923 0.003205197 5 6 -0.008582106 -0.054681595 -0.002092292 6 6 0.001625382 0.060940120 0.002779637 7 1 -0.005703124 0.007403898 0.004403286 8 1 0.000933407 0.001161018 -0.000376539 9 1 -0.000495174 -0.001271180 -0.003974044 10 1 0.002185649 0.005105641 0.000471059 11 1 -0.000356780 -0.003567330 -0.000546863 12 1 -0.001672784 -0.000394359 0.000864307 13 1 -0.000591468 -0.000786938 -0.002842340 14 1 0.001702193 0.003788846 -0.000081919 15 1 -0.004145408 0.005686615 0.002067659 16 1 0.004452046 -0.007367757 -0.003357419 ------------------------------------------------------------------- Cartesian Forces: Max 0.060940120 RMS 0.012876275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.053369902 RMS 0.007599034 Search for a saddle point. Step number 8 out of a maximum of 99 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 --- -0.04408 -0.00574 -0.00025 0.00439 0.00898 Eigenvalues --- 0.01425 0.01519 0.01755 0.01994 0.02302 Eigenvalues --- 0.02400 0.02763 0.02875 0.03105 0.03451 Eigenvalues --- 0.03772 0.04715 0.04896 0.05544 0.05793 Eigenvalues --- 0.06462 0.07230 0.08596 0.09424 0.10251 Eigenvalues --- 0.10660 0.11050 0.12227 0.23527 0.23890 Eigenvalues --- 0.24035 0.24063 0.24122 0.24889 0.25051 Eigenvalues --- 0.26278 0.26758 0.27486 0.33880 0.36352 Eigenvalues --- 0.36898 0.71703 Eigenvectors required to have negative eigenvalues: R1 R12 D24 D23 D15 1 0.82155 0.44058 -0.11586 -0.10971 0.09527 D13 A9 A1 D31 D17 1 0.08862 -0.07987 -0.07603 0.07567 -0.06860 RFO step: Lambda0=3.508524140D-02 Lambda=-3.47249862D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.431 Iteration 1 RMS(Cart)= 0.06638114 RMS(Int)= 0.00492957 Iteration 2 RMS(Cart)= 0.00643369 RMS(Int)= 0.00129616 Iteration 3 RMS(Cart)= 0.00000926 RMS(Int)= 0.00129614 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00129614 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.73564 -0.03825 0.00000 0.24444 0.24338 5.97902 R2 2.75484 -0.00198 0.00000 -0.01149 -0.01113 2.74372 R3 2.02811 -0.00149 0.00000 -0.00363 -0.00363 2.02448 R4 2.02885 -0.00061 0.00000 -0.00468 -0.00468 2.02418 R5 2.68647 -0.00461 0.00000 -0.02481 -0.02427 2.66220 R6 2.02847 -0.00073 0.00000 -0.00172 -0.00172 2.02675 R7 2.02734 -0.00019 0.00000 -0.00256 -0.00256 2.02479 R8 2.54444 0.00336 0.00000 0.01327 0.01407 2.55852 R9 2.07813 -0.00020 0.00000 0.00353 0.00353 2.08166 R10 2.80066 -0.00402 0.00000 -0.00661 -0.00604 2.79462 R11 2.08114 -0.00020 0.00000 0.00044 0.00044 2.08158 R12 3.22582 -0.05337 0.00000 -0.04947 -0.04938 3.17643 R13 2.09706 0.00009 0.00000 0.00398 0.00398 2.10103 R14 2.08497 -0.00047 0.00000 0.00333 0.00333 2.08830 R15 2.08606 -0.00026 0.00000 0.00263 0.00263 2.08870 R16 2.08697 -0.00101 0.00000 0.00619 0.00619 2.09316 A1 1.55393 0.00202 0.00000 -0.06455 -0.06588 1.48805 A2 1.87716 -0.00873 0.00000 -0.04989 -0.04840 1.82875 A3 1.71814 0.00003 0.00000 0.00118 0.00163 1.71977 A4 2.09056 0.00188 0.00000 0.01171 0.00819 2.09875 A5 2.07986 0.00005 0.00000 0.02265 0.02051 2.10036 A6 2.00596 0.00130 0.00000 0.02131 0.01959 2.02555 A7 1.67598 -0.00798 0.00000 -0.08015 -0.08084 1.59514 A8 1.74279 0.00262 0.00000 0.03720 0.03830 1.78109 A9 1.58106 -0.00129 0.00000 -0.07148 -0.07088 1.51018 A10 2.12124 0.00121 0.00000 0.00872 0.00853 2.12977 A11 2.10339 0.00058 0.00000 0.01833 0.01148 2.11487 A12 2.01039 0.00050 0.00000 0.01133 0.01064 2.02103 A13 2.19830 0.00200 0.00000 0.01951 0.01835 2.21664 A14 2.01093 -0.00085 0.00000 0.00039 0.00096 2.01189 A15 2.07395 -0.00115 0.00000 -0.01995 -0.01942 2.05453 A16 2.32714 0.00033 0.00000 0.01082 0.00973 2.33687 A17 2.04087 -0.00013 0.00000 -0.01105 -0.01049 2.03039 A18 1.91512 -0.00020 0.00000 0.00018 0.00070 1.91582 A19 2.21509 -0.00577 0.00000 -0.01807 -0.02007 2.19501 A20 1.89313 -0.00169 0.00000 -0.00666 -0.00542 1.88771 A21 1.91569 0.00152 0.00000 -0.00090 -0.00095 1.91474 A22 1.73161 0.00588 0.00000 0.02053 0.02028 1.75189 A23 1.79583 0.00147 0.00000 0.00771 0.00905 1.80488 A24 1.88775 -0.00076 0.00000 0.00090 0.00059 1.88834 A25 1.98643 0.00429 0.00000 -0.00029 -0.00272 1.98372 A26 1.96557 -0.00269 0.00000 0.00003 0.00122 1.96679 A27 1.94379 0.00132 0.00000 -0.00139 -0.00170 1.94209 A28 1.80612 0.00459 0.00000 0.02514 0.02516 1.83128 A29 1.85525 -0.00795 0.00000 -0.02142 -0.01991 1.83534 A30 1.89801 0.00023 0.00000 -0.00175 -0.00191 1.89610 D1 1.02181 -0.00091 0.00000 0.09995 0.09998 1.12178 D2 -3.10560 -0.00124 0.00000 0.09574 0.09451 -3.01109 D3 -1.08615 -0.00074 0.00000 0.09669 0.09350 -0.99265 D4 3.13440 0.00033 0.00000 0.08070 0.08284 -3.06595 D5 -0.99301 0.00000 0.00000 0.07649 0.07737 -0.91564 D6 1.02644 0.00050 0.00000 0.07744 0.07636 1.10280 D7 -1.06138 -0.00129 0.00000 0.08731 0.08862 -0.97276 D8 1.09440 -0.00162 0.00000 0.08310 0.08315 1.17756 D9 3.11385 -0.00111 0.00000 0.08405 0.08215 -3.08719 D10 -0.91218 -0.00977 0.00000 -0.07503 -0.07328 -0.98545 D11 1.13659 -0.00275 0.00000 -0.04260 -0.04153 1.09506 D12 -3.00901 -0.00342 0.00000 -0.04589 -0.04439 -3.05340 D13 -2.82764 -0.00115 0.00000 0.01986 0.02081 -2.80683 D14 -0.77887 0.00588 0.00000 0.05229 0.05255 -0.72632 D15 1.35872 0.00520 0.00000 0.04900 0.04969 1.40841 D16 0.81803 -0.00860 0.00000 -0.10835 -0.10834 0.70969 D17 2.86680 -0.00157 0.00000 -0.07592 -0.07660 2.79020 D18 -1.27880 -0.00225 0.00000 -0.07921 -0.07946 -1.35825 D19 -0.50872 -0.00132 0.00000 -0.05972 -0.05875 -0.56747 D20 2.62759 -0.00126 0.00000 -0.07220 -0.07081 2.55679 D21 -2.34950 0.00050 0.00000 -0.05365 -0.05336 -2.40287 D22 0.78681 0.00056 0.00000 -0.06613 -0.06542 0.72139 D23 1.13635 -0.00752 0.00000 -0.18864 -0.18915 0.94720 D24 -2.01052 -0.00746 0.00000 -0.20112 -0.20120 -2.21172 D25 0.07050 0.00007 0.00000 0.01276 0.01427 0.08477 D26 -3.08305 -0.00021 0.00000 0.00674 0.00837 -3.07468 D27 -3.06564 0.00000 0.00000 0.02559 0.02652 -3.03912 D28 0.06399 -0.00027 0.00000 0.01957 0.02062 0.08462 D29 0.16051 0.00023 0.00000 0.07329 0.07464 0.23515 D30 2.21161 0.00270 0.00000 0.08273 0.08343 2.29503 D31 -2.01246 0.00165 0.00000 0.07941 0.08045 -1.93201 D32 -2.96976 0.00050 0.00000 0.07905 0.08032 -2.88944 D33 -0.91866 0.00296 0.00000 0.08850 0.08911 -0.82955 D34 1.14046 0.00192 0.00000 0.08518 0.08613 1.22659 D35 0.72058 0.00144 0.00000 0.04777 0.04870 0.76928 D36 -1.41842 -0.00079 0.00000 0.03088 0.03143 -1.38699 D37 2.86662 0.00014 0.00000 0.03050 0.03096 2.89759 D38 -1.40088 0.00182 0.00000 0.04880 0.04978 -1.35110 D39 2.74330 -0.00041 0.00000 0.03191 0.03252 2.77582 D40 0.74516 0.00052 0.00000 0.03153 0.03205 0.77721 D41 2.94212 0.00043 0.00000 0.03950 0.04018 2.98230 D42 0.80311 -0.00180 0.00000 0.02260 0.02292 0.82603 D43 -1.19503 -0.00087 0.00000 0.02222 0.02245 -1.17258 Item Value Threshold Converged? Maximum Force 0.053370 0.000450 NO RMS Force 0.007599 0.000300 NO Maximum Displacement 0.277557 0.001800 NO RMS Displacement 0.068222 0.001200 NO Predicted change in Energy=-2.317753D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.350890 -2.059249 -0.723831 2 6 0 -1.770293 0.480983 0.518413 3 6 0 -0.775503 1.333133 -0.000126 4 6 0 0.534595 1.042067 -0.178993 5 6 0 1.344216 -0.184429 -0.014030 6 6 0 0.740775 -1.741341 0.179081 7 1 0 -1.010888 -2.874671 -0.506598 8 1 0 -2.750642 0.422842 0.087358 9 1 0 -1.123614 2.334095 -0.300695 10 1 0 1.958471 -0.320028 -0.930788 11 1 0 0.445997 -1.802513 1.242581 12 1 0 2.028621 -0.066343 0.845532 13 1 0 1.173168 1.864446 -0.538545 14 1 0 1.607598 -2.410603 0.012934 15 1 0 -0.318541 -1.739506 -1.745631 16 1 0 -1.649953 0.002308 1.469432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.163961 0.000000 3 C 3.494610 1.408775 0.000000 4 C 3.270947 2.472590 1.353909 0.000000 5 C 2.625291 3.228999 2.606990 1.478848 0.000000 6 C 1.451913 3.370361 3.432725 2.813910 1.680895 7 H 1.071308 3.589953 4.244706 4.223350 3.609230 8 H 3.546493 1.072508 2.176570 3.353680 4.140884 9 H 4.480805 2.126771 1.101566 2.105660 3.537701 10 H 2.898425 4.079887 3.327715 2.109009 1.111819 11 H 2.137222 3.263544 3.587292 3.181252 2.236977 12 H 3.478024 3.852055 3.246042 2.123756 1.105080 13 H 4.213368 3.419809 2.090337 1.101526 2.121853 14 H 2.121780 4.475145 4.437893 3.620649 2.241862 15 H 1.071148 3.487700 3.563245 3.304444 2.860327 16 H 3.278411 1.071471 2.166877 2.927568 3.346726 6 7 8 9 10 6 C 0.000000 7 H 2.196114 0.000000 8 H 4.108783 3.775331 0.000000 9 H 4.507251 5.214053 2.539821 0.000000 10 H 2.175942 3.939953 4.874856 4.115900 0.000000 11 H 1.105291 2.516279 4.062665 4.685820 3.034613 12 H 2.215473 4.353571 4.863691 4.124625 1.795715 13 H 3.701844 5.218271 4.226850 2.356343 2.354247 14 H 1.107654 2.709565 5.198866 5.483615 2.320394 15 H 2.196969 1.817456 3.735066 4.396614 2.804224 16 H 3.228141 3.548254 1.816176 2.974494 4.345765 11 12 13 14 15 11 H 0.000000 12 H 2.382569 0.000000 13 H 4.140988 2.524959 0.000000 14 H 1.797532 2.523100 4.332309 0.000000 15 H 3.085110 3.875922 4.082980 2.693127 0.000000 16 H 2.775220 3.731739 3.933134 4.307570 3.891427 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 -1.542739 1.084153 -0.552400 2 6 0 1.483841 1.242528 0.356105 3 6 0 1.740748 -0.044496 -0.155965 4 6 0 0.879060 -1.087461 -0.208777 5 6 0 -0.552944 -1.252073 0.121770 6 6 0 -1.646327 -0.006230 0.400692 7 1 0 -1.949414 2.046970 -0.317239 8 1 0 1.820920 2.130551 -0.141956 9 1 0 2.751874 -0.194012 -0.566716 10 1 0 -1.048376 -1.766244 -0.730471 11 1 0 -1.451726 0.315967 1.439917 12 1 0 -0.657571 -1.890336 1.017803 13 1 0 1.285700 -2.038532 -0.587548 14 1 0 -2.645310 -0.482879 0.359026 15 1 0 -1.386135 0.880787 -1.592340 16 1 0 1.110202 1.379198 1.350974 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7888975 2.7433017 1.9772624 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 139.0820199682 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise1\product_minimisedTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999821 0.007319 -0.004953 0.016749 Ang= 2.17 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) = 0.189070873197 A.U. after 16 cycles NFock= 15 Conv=0.48D-08 -V/T= 1.0091 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 0.000499975 0.010669548 0.004777836 2 6 0.008641263 -0.016003801 -0.006585355 3 6 -0.004832031 -0.006242112 0.002861893 4 6 0.006694190 -0.001422436 0.002837835 5 6 -0.009356607 -0.046720460 -0.000175581 6 6 0.003656969 0.053646416 0.000120168 7 1 -0.005263985 0.005865565 0.003134764 8 1 -0.000504878 0.003412695 0.001529361 9 1 -0.000647719 -0.001908763 -0.004602752 10 1 0.002444053 0.004746429 0.001192568 11 1 -0.000092922 -0.003522483 -0.000662292 12 1 -0.001574207 -0.000539885 0.000733905 13 1 -0.000978485 -0.001118000 -0.003309073 14 1 0.000995208 0.002463153 0.000549116 15 1 -0.002813406 0.004051346 0.001077558 16 1 0.003132581 -0.007377211 -0.003479950 ------------------------------------------------------------------- Cartesian Forces: Max 0.053646416 RMS 0.011252817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.045359071 RMS 0.006331229 Search for a saddle point. Step number 9 out of a maximum of 99 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 --- -0.03946 -0.00523 -0.00014 0.00422 0.00726 Eigenvalues --- 0.01412 0.01509 0.01747 0.01960 0.02274 Eigenvalues --- 0.02384 0.02732 0.02873 0.03109 0.03427 Eigenvalues --- 0.03676 0.04654 0.04822 0.05418 0.05538 Eigenvalues --- 0.06316 0.07228 0.08502 0.09262 0.10093 Eigenvalues --- 0.10604 0.10982 0.12198 0.23508 0.23885 Eigenvalues --- 0.24025 0.24059 0.24122 0.24860 0.25047 Eigenvalues --- 0.26279 0.26749 0.27472 0.33795 0.36168 Eigenvalues --- 0.36858 0.71414 Eigenvectors required to have negative eigenvalues: R1 R12 D15 D13 D24 1 -0.82684 -0.43164 -0.10219 -0.09868 0.09077 D23 D12 D10 A9 D21 1 0.09038 -0.07912 -0.07561 0.07556 -0.07326 RFO step: Lambda0=2.833199189D-02 Lambda=-3.01620186D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.356 Iteration 1 RMS(Cart)= 0.05316439 RMS(Int)= 0.00517500 Iteration 2 RMS(Cart)= 0.00721816 RMS(Int)= 0.00088805 Iteration 3 RMS(Cart)= 0.00000953 RMS(Int)= 0.00088803 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00088803 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.97902 -0.03017 0.00000 0.24976 0.24906 6.22808 R2 2.74372 -0.00047 0.00000 -0.00450 -0.00395 2.73977 R3 2.02448 -0.00059 0.00000 -0.00159 -0.00159 2.02289 R4 2.02418 0.00010 0.00000 -0.00158 -0.00158 2.02259 R5 2.66220 -0.00459 0.00000 -0.02658 -0.02641 2.63579 R6 2.02675 -0.00034 0.00000 0.00061 0.00061 2.02736 R7 2.02479 0.00056 0.00000 0.00140 0.00140 2.02619 R8 2.55852 0.00419 0.00000 0.01440 0.01471 2.57322 R9 2.08166 -0.00027 0.00000 0.00245 0.00245 2.08411 R10 2.79462 -0.00335 0.00000 -0.00592 -0.00562 2.78900 R11 2.08158 -0.00032 0.00000 -0.00101 -0.00101 2.08057 R12 3.17643 -0.04536 0.00000 -0.07905 -0.07878 3.09765 R13 2.10103 -0.00021 0.00000 0.00380 0.00380 2.10483 R14 2.08830 -0.00046 0.00000 0.00338 0.00338 2.09168 R15 2.08870 -0.00042 0.00000 0.00292 0.00292 2.09162 R16 2.09316 -0.00079 0.00000 0.00534 0.00534 2.09850 A1 1.48805 0.00068 0.00000 -0.06258 -0.06280 1.42525 A2 1.82875 -0.00698 0.00000 -0.03567 -0.03499 1.79376 A3 1.71977 0.00106 0.00000 0.01042 0.01053 1.73030 A4 2.09875 0.00152 0.00000 0.00860 0.00609 2.10484 A5 2.10036 -0.00033 0.00000 0.01342 0.01218 2.11254 A6 2.02555 0.00071 0.00000 0.01023 0.00943 2.03499 A7 1.59514 -0.00606 0.00000 -0.06361 -0.06359 1.53155 A8 1.78109 0.00353 0.00000 0.05294 0.05366 1.83474 A9 1.51018 -0.00151 0.00000 -0.06802 -0.06757 1.44262 A10 2.12977 0.00048 0.00000 0.00867 0.00922 2.13899 A11 2.11487 0.00013 0.00000 0.01136 0.00649 2.12135 A12 2.02103 0.00025 0.00000 -0.00384 -0.00332 2.01770 A13 2.21664 0.00112 0.00000 0.01318 0.01236 2.22900 A14 2.01189 -0.00033 0.00000 0.00328 0.00371 2.01559 A15 2.05453 -0.00078 0.00000 -0.01652 -0.01613 2.03840 A16 2.33687 -0.00060 0.00000 0.00476 0.00409 2.34097 A17 2.03039 0.00020 0.00000 -0.00800 -0.00765 2.02273 A18 1.91582 0.00040 0.00000 0.00315 0.00345 1.91927 A19 2.19501 -0.00389 0.00000 -0.00094 -0.00173 2.19328 A20 1.88771 -0.00161 0.00000 -0.00775 -0.00716 1.88055 A21 1.91474 0.00105 0.00000 -0.00159 -0.00175 1.91299 A22 1.75189 0.00470 0.00000 0.01230 0.01196 1.76385 A23 1.80488 0.00101 0.00000 0.00250 0.00330 1.80818 A24 1.88834 -0.00087 0.00000 -0.00436 -0.00447 1.88386 A25 1.98372 0.00349 0.00000 0.01606 0.01514 1.99886 A26 1.96679 -0.00254 0.00000 -0.00517 -0.00472 1.96206 A27 1.94209 0.00097 0.00000 -0.00290 -0.00309 1.93900 A28 1.83128 0.00399 0.00000 0.01328 0.01318 1.84446 A29 1.83534 -0.00603 0.00000 -0.01576 -0.01508 1.82026 A30 1.89610 -0.00004 0.00000 -0.00606 -0.00615 1.88995 D1 1.12178 -0.00063 0.00000 0.05817 0.05854 1.18032 D2 -3.01109 -0.00118 0.00000 0.05885 0.05808 -2.95301 D3 -0.99265 -0.00111 0.00000 0.04266 0.04009 -0.95256 D4 -3.06595 0.00072 0.00000 0.04898 0.05090 -3.01506 D5 -0.91564 0.00016 0.00000 0.04966 0.05043 -0.86521 D6 1.10280 0.00023 0.00000 0.03346 0.03244 1.13524 D7 -0.97276 -0.00037 0.00000 0.05255 0.05376 -0.91900 D8 1.17756 -0.00092 0.00000 0.05323 0.05329 1.23085 D9 -3.08719 -0.00086 0.00000 0.03703 0.03530 -3.05189 D10 -0.98545 -0.00830 0.00000 -0.03900 -0.03828 -1.02374 D11 1.09506 -0.00242 0.00000 -0.01379 -0.01330 1.08176 D12 -3.05340 -0.00360 0.00000 -0.02760 -0.02692 -3.08032 D13 -2.80683 -0.00070 0.00000 0.03815 0.03847 -2.76836 D14 -0.72632 0.00518 0.00000 0.06336 0.06345 -0.66286 D15 1.40841 0.00400 0.00000 0.04955 0.04983 1.45825 D16 0.70969 -0.00667 0.00000 -0.06334 -0.06333 0.64636 D17 2.79020 -0.00079 0.00000 -0.03813 -0.03835 2.75186 D18 -1.35825 -0.00197 0.00000 -0.05193 -0.05197 -1.41022 D19 -0.56747 -0.00147 0.00000 -0.04288 -0.04194 -0.60941 D20 2.55679 -0.00136 0.00000 -0.04766 -0.04650 2.51029 D21 -2.40287 -0.00182 0.00000 -0.06620 -0.06603 -2.46890 D22 0.72139 -0.00170 0.00000 -0.07098 -0.07059 0.65080 D23 0.94720 -0.00690 0.00000 -0.16094 -0.16093 0.78627 D24 -2.21172 -0.00679 0.00000 -0.16572 -0.16549 -2.37721 D25 0.08477 0.00004 0.00000 0.01845 0.01962 0.10439 D26 -3.07468 -0.00023 0.00000 0.01106 0.01222 -3.06246 D27 -3.03912 -0.00008 0.00000 0.02316 0.02405 -3.01507 D28 0.08462 -0.00035 0.00000 0.01576 0.01665 0.10126 D29 0.23515 0.00086 0.00000 0.06323 0.06418 0.29932 D30 2.29503 0.00312 0.00000 0.07262 0.07306 2.36809 D31 -1.93201 0.00173 0.00000 0.06202 0.06264 -1.86937 D32 -2.88944 0.00111 0.00000 0.07036 0.07135 -2.81810 D33 -0.82955 0.00337 0.00000 0.07975 0.08023 -0.74932 D34 1.22659 0.00199 0.00000 0.06914 0.06981 1.29640 D35 0.76928 0.00096 0.00000 0.02908 0.02976 0.79904 D36 -1.38699 -0.00079 0.00000 0.01642 0.01666 -1.37033 D37 2.89759 0.00010 0.00000 0.02419 0.02440 2.92199 D38 -1.35110 0.00127 0.00000 0.02875 0.02944 -1.32165 D39 2.77582 -0.00048 0.00000 0.01609 0.01634 2.79216 D40 0.77721 0.00040 0.00000 0.02386 0.02409 0.80130 D41 2.98230 0.00035 0.00000 0.02862 0.02925 3.01155 D42 0.82603 -0.00140 0.00000 0.01597 0.01615 0.84218 D43 -1.17258 -0.00052 0.00000 0.02373 0.02390 -1.14868 Item Value Threshold Converged? Maximum Force 0.045359 0.000450 NO RMS Force 0.006331 0.000300 NO Maximum Displacement 0.243543 0.001800 NO RMS Displacement 0.055858 0.001200 NO Predicted change in Energy=-2.879250D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.298924 -2.080677 -0.778612 2 6 0 -1.778681 0.531331 0.581439 3 6 0 -0.791055 1.325273 -0.001412 4 6 0 0.520379 1.014532 -0.195790 5 6 0 1.326968 -0.206035 -0.001269 6 6 0 0.735444 -1.724834 0.172938 7 1 0 -0.982892 -2.876662 -0.567665 8 1 0 -2.787053 0.503390 0.216236 9 1 0 -1.126688 2.312273 -0.361260 10 1 0 1.975583 -0.330878 -0.898114 11 1 0 0.385806 -1.791299 1.220996 12 1 0 1.984550 -0.080113 0.880146 13 1 0 1.149392 1.819294 -0.606744 14 1 0 1.624880 -2.380076 0.060136 15 1 0 -0.255579 -1.742368 -1.793122 16 1 0 -1.599014 -0.011961 1.488189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.295756 0.000000 3 C 3.527991 1.394798 0.000000 4 C 3.254421 2.474519 1.361691 0.000000 5 C 2.600398 3.244736 2.613604 1.475875 0.000000 6 C 1.449825 3.402643 3.415223 2.772424 1.639207 7 H 1.070469 3.683495 4.244254 4.188019 3.576102 8 H 3.722621 1.072832 2.169532 3.371964 4.180402 9 H 4.489697 2.117907 1.102864 2.103412 3.534387 10 H 2.872187 4.126376 3.346819 2.102619 1.113830 11 H 2.133314 3.238618 3.548563 3.146121 2.211963 12 H 3.459478 3.824264 3.233611 2.121245 1.106871 13 H 4.163764 3.412366 2.091847 1.100992 2.121342 14 H 2.119943 4.509132 4.423815 3.578935 2.195217 15 H 1.070309 3.623271 3.592684 3.279341 2.841745 16 H 3.332897 1.072214 2.158681 2.895048 3.289000 6 7 8 9 10 6 C 0.000000 7 H 2.197244 0.000000 8 H 4.168314 3.910786 0.000000 9 H 4.477849 5.195029 2.522374 0.000000 10 H 2.151327 3.916987 4.961903 4.110784 0.000000 11 H 1.106838 2.500131 4.042546 4.650857 3.025036 12 H 2.183005 4.326957 4.852778 4.116358 1.795876 13 H 3.652410 5.157535 4.231372 2.341758 2.321794 14 H 1.110478 2.727857 5.272940 5.455899 2.289202 15 H 2.201778 1.821360 3.935646 4.387388 2.787728 16 H 3.180175 3.579476 1.815183 3.007593 4.309744 11 12 13 14 15 11 H 0.000000 12 H 2.366499 0.000000 13 H 4.118262 2.552661 0.000000 14 H 1.797097 2.468118 4.278496 0.000000 15 H 3.081992 3.863629 4.008351 2.716130 0.000000 16 H 2.678982 3.635422 3.911008 4.247446 3.945393 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 -1.574109 1.077095 -0.585301 2 6 0 1.576278 1.193652 0.375678 3 6 0 1.737176 -0.072933 -0.185870 4 6 0 0.829668 -1.087306 -0.226860 5 6 0 -0.589797 -1.212343 0.157448 6 6 0 -1.622184 0.033542 0.420024 7 1 0 -1.925770 2.063613 -0.363895 8 1 0 1.974471 2.080853 -0.077406 9 1 0 2.711695 -0.257983 -0.667928 10 1 0 -1.115888 -1.757343 -0.659144 11 1 0 -1.383448 0.411545 1.432550 12 1 0 -0.672798 -1.818054 1.080154 13 1 0 1.188991 -2.037018 -0.652438 14 1 0 -2.624490 -0.443348 0.453503 15 1 0 -1.427904 0.841257 -1.619015 16 1 0 1.132949 1.326232 1.342903 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8728805 2.6771004 1.9796127 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 139.1928601859 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise1\product_minimisedTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999900 0.004863 -0.006228 0.011744 Ang= 1.62 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) = 0.186549789774 A.U. after 16 cycles NFock= 15 Conv=0.43D-08 -V/T= 1.0090 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 0.001076812 0.008131931 0.004979542 2 6 0.007989322 -0.014364244 -0.005279157 3 6 -0.007075095 -0.003416047 0.003058820 4 6 0.009095097 -0.001041985 0.002035380 5 6 -0.006555112 -0.034103011 -0.001120341 6 6 0.000153192 0.041021713 -0.000026717 7 1 -0.004594832 0.004968148 0.002302790 8 1 -0.000906090 0.005076914 0.002901929 9 1 -0.000800035 -0.002353438 -0.004925812 10 1 0.003389641 0.005317477 0.000993671 11 1 -0.000434470 -0.004365115 -0.000060493 12 1 -0.000926815 0.000349439 0.001127984 13 1 -0.001203754 -0.001299085 -0.003572886 14 1 0.000451277 0.000436545 0.000684363 15 1 -0.001714970 0.002805986 0.000671168 16 1 0.002055834 -0.007165227 -0.003770240 ------------------------------------------------------------------- Cartesian Forces: Max 0.041021713 RMS 0.008798452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030285624 RMS 0.004752783 Search for a saddle point. Step number 10 out of a maximum of 99 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 --- -0.04468 -0.00837 -0.00035 0.00461 0.01265 Eigenvalues --- 0.01409 0.01718 0.01748 0.01941 0.02268 Eigenvalues --- 0.02374 0.02699 0.02868 0.03096 0.03423 Eigenvalues --- 0.03648 0.04596 0.04875 0.05182 0.05485 Eigenvalues --- 0.06226 0.07230 0.08785 0.09101 0.09976 Eigenvalues --- 0.10576 0.10926 0.12179 0.23495 0.23880 Eigenvalues --- 0.24016 0.24056 0.24122 0.24829 0.25052 Eigenvalues --- 0.26279 0.26746 0.27460 0.33718 0.35994 Eigenvalues --- 0.36814 0.71179 Eigenvectors required to have negative eigenvalues: R1 R12 D24 D23 D15 1 -0.79267 -0.47205 0.12822 0.12568 -0.10475 D13 D31 A9 D34 A1 1 -0.10073 -0.09073 0.08565 -0.08050 0.07205 RFO step: Lambda0=1.624346329D-02 Lambda=-2.33695090D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.574 Iteration 1 RMS(Cart)= 0.08443386 RMS(Int)= 0.00594596 Iteration 2 RMS(Cart)= 0.00620793 RMS(Int)= 0.00184881 Iteration 3 RMS(Cart)= 0.00004357 RMS(Int)= 0.00184825 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00184825 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.22808 -0.02367 0.00000 0.19347 0.19200 6.42008 R2 2.73977 -0.00070 0.00000 -0.01748 -0.01716 2.72261 R3 2.02289 -0.00030 0.00000 0.00039 0.00039 2.02329 R4 2.02259 0.00018 0.00000 -0.00258 -0.00258 2.02001 R5 2.63579 -0.00297 0.00000 -0.02984 -0.02892 2.60687 R6 2.02736 -0.00027 0.00000 0.00205 0.00205 2.02941 R7 2.02619 0.00079 0.00000 0.00228 0.00228 2.02847 R8 2.57322 0.00617 0.00000 0.02913 0.03046 2.60368 R9 2.08411 -0.00026 0.00000 0.00264 0.00264 2.08675 R10 2.78900 -0.00312 0.00000 -0.01563 -0.01471 2.77429 R11 2.08057 -0.00030 0.00000 -0.00280 -0.00280 2.07777 R12 3.09765 -0.03029 0.00000 0.02040 0.02045 3.11810 R13 2.10483 0.00058 0.00000 0.00308 0.00308 2.10791 R14 2.09168 0.00039 0.00000 0.00421 0.00421 2.09589 R15 2.09162 0.00034 0.00000 0.00285 0.00285 2.09447 R16 2.09850 0.00003 0.00000 0.00719 0.00719 2.10569 A1 1.42525 0.00075 0.00000 -0.07864 -0.08228 1.34297 A2 1.79376 -0.00612 0.00000 -0.07300 -0.07060 1.72316 A3 1.73030 0.00142 0.00000 0.03600 0.03672 1.76701 A4 2.10484 0.00072 0.00000 -0.00418 -0.00976 2.09508 A5 2.11254 -0.00027 0.00000 0.02359 0.02243 2.13497 A6 2.03499 0.00059 0.00000 0.01156 0.01052 2.04550 A7 1.53155 -0.00465 0.00000 -0.07520 -0.07553 1.45602 A8 1.83474 0.00416 0.00000 0.09862 0.09916 1.93391 A9 1.44262 -0.00167 0.00000 -0.09951 -0.09721 1.34540 A10 2.13899 -0.00023 0.00000 -0.00361 -0.00152 2.13747 A11 2.12135 0.00025 0.00000 0.01451 0.00582 2.12717 A12 2.01770 0.00026 0.00000 -0.00189 0.00076 2.01846 A13 2.22900 0.00123 0.00000 0.02374 0.02216 2.25116 A14 2.01559 -0.00032 0.00000 0.00328 0.00407 2.01966 A15 2.03840 -0.00091 0.00000 -0.02728 -0.02656 2.01184 A16 2.34097 -0.00098 0.00000 -0.00610 -0.00776 2.33320 A17 2.02273 0.00030 0.00000 -0.00880 -0.00795 2.01478 A18 1.91927 0.00067 0.00000 0.01475 0.01553 1.93480 A19 2.19328 -0.00408 0.00000 -0.04572 -0.04896 2.14432 A20 1.88055 -0.00186 0.00000 0.00371 0.00554 1.88609 A21 1.91299 0.00047 0.00000 0.00815 0.00842 1.92141 A22 1.76385 0.00523 0.00000 0.03328 0.03372 1.79758 A23 1.80818 0.00185 0.00000 0.01020 0.01153 1.81971 A24 1.88386 -0.00121 0.00000 -0.00538 -0.00599 1.87788 A25 1.99886 0.00219 0.00000 -0.02097 -0.02355 1.97532 A26 1.96206 -0.00268 0.00000 0.00163 0.00308 1.96515 A27 1.93900 0.00035 0.00000 0.00124 0.00105 1.94005 A28 1.84446 0.00441 0.00000 0.03568 0.03546 1.87992 A29 1.82026 -0.00391 0.00000 -0.00648 -0.00464 1.81562 A30 1.88995 -0.00039 0.00000 -0.01036 -0.01072 1.87923 D1 1.18032 0.00024 0.00000 0.12405 0.12419 1.30451 D2 -2.95301 -0.00084 0.00000 0.11073 0.10878 -2.84423 D3 -0.95256 -0.00105 0.00000 0.08330 0.07754 -0.87503 D4 -3.01506 0.00136 0.00000 0.10870 0.11274 -2.90232 D5 -0.86521 0.00027 0.00000 0.09538 0.09733 -0.76788 D6 1.13524 0.00007 0.00000 0.06795 0.06609 1.20133 D7 -0.91900 0.00055 0.00000 0.11074 0.11339 -0.80561 D8 1.23085 -0.00054 0.00000 0.09742 0.09799 1.32884 D9 -3.05189 -0.00074 0.00000 0.06998 0.06674 -2.98515 D10 -1.02374 -0.00733 0.00000 -0.10055 -0.09734 -1.12108 D11 1.08176 -0.00189 0.00000 -0.06754 -0.06562 1.01614 D12 -3.08032 -0.00402 0.00000 -0.07887 -0.07654 3.12632 D13 -2.76836 -0.00061 0.00000 0.02934 0.03057 -2.73779 D14 -0.66286 0.00483 0.00000 0.06234 0.06229 -0.60058 D15 1.45825 0.00269 0.00000 0.05101 0.05137 1.50961 D16 0.64636 -0.00520 0.00000 -0.10688 -0.10640 0.53996 D17 2.75186 0.00024 0.00000 -0.07387 -0.07468 2.67718 D18 -1.41022 -0.00189 0.00000 -0.08521 -0.08560 -1.49582 D19 -0.60941 -0.00142 0.00000 -0.05611 -0.05473 -0.66415 D20 2.51029 -0.00139 0.00000 -0.07121 -0.06981 2.44048 D21 -2.46890 -0.00332 0.00000 -0.12429 -0.12406 -2.59296 D22 0.65080 -0.00329 0.00000 -0.13939 -0.13914 0.51166 D23 0.78627 -0.00636 0.00000 -0.22336 -0.22295 0.56332 D24 -2.37721 -0.00633 0.00000 -0.23846 -0.23804 -2.61524 D25 0.10439 -0.00019 0.00000 0.00680 0.00810 0.11249 D26 -3.06246 -0.00039 0.00000 -0.00197 -0.00074 -3.06320 D27 -3.01507 -0.00023 0.00000 0.02172 0.02280 -2.99227 D28 0.10126 -0.00043 0.00000 0.01296 0.01396 0.11522 D29 0.29932 0.00110 0.00000 0.06879 0.06960 0.36893 D30 2.36809 0.00372 0.00000 0.08601 0.08629 2.45438 D31 -1.86937 0.00149 0.00000 0.08612 0.08692 -1.78245 D32 -2.81810 0.00130 0.00000 0.07742 0.07838 -2.73971 D33 -0.74932 0.00392 0.00000 0.09464 0.09506 -0.65426 D34 1.29640 0.00169 0.00000 0.09475 0.09569 1.39209 D35 0.79904 0.00083 0.00000 0.08792 0.08822 0.88726 D36 -1.37033 -0.00046 0.00000 0.07295 0.07362 -1.29671 D37 2.92199 -0.00017 0.00000 0.07280 0.07315 2.99514 D38 -1.32165 0.00114 0.00000 0.08132 0.08198 -1.23968 D39 2.79216 -0.00015 0.00000 0.06636 0.06738 2.85954 D40 0.80130 0.00014 0.00000 0.06620 0.06690 0.86820 D41 3.01155 0.00010 0.00000 0.07270 0.07273 3.08428 D42 0.84218 -0.00119 0.00000 0.05774 0.05813 0.90031 D43 -1.14868 -0.00090 0.00000 0.05759 0.05765 -1.09102 Item Value Threshold Converged? Maximum Force 0.030286 0.000450 NO RMS Force 0.004753 0.000300 NO Maximum Displacement 0.364100 0.001800 NO RMS Displacement 0.087161 0.001200 NO Predicted change in Energy=-5.922316D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.230992 -2.073233 -0.849576 2 6 0 -1.762544 0.552238 0.668085 3 6 0 -0.807505 1.290750 0.000622 4 6 0 0.515366 0.986068 -0.235035 5 6 0 1.338593 -0.206574 -0.000103 6 6 0 0.696121 -1.714053 0.193112 7 1 0 -0.975578 -2.821448 -0.670372 8 1 0 -2.804100 0.588048 0.408909 9 1 0 -1.156113 2.244454 -0.433323 10 1 0 2.019725 -0.334377 -0.874159 11 1 0 0.240385 -1.759536 1.202401 12 1 0 1.971039 -0.061762 0.899418 13 1 0 1.101141 1.775105 -0.728199 14 1 0 1.583479 -2.388008 0.191966 15 1 0 -0.135345 -1.708851 -1.849934 16 1 0 -1.510556 -0.087629 1.492283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.397358 0.000000 3 C 3.517326 1.379495 0.000000 4 C 3.208431 2.488515 1.377808 0.000000 5 C 2.582561 3.261797 2.616815 1.468090 0.000000 6 C 1.440745 3.377381 3.365529 2.739824 1.650029 7 H 1.070677 3.713831 4.169970 4.112130 3.555590 8 H 3.909870 1.073916 2.155662 3.404694 4.237998 9 H 4.435261 2.108188 1.104259 2.101595 3.524029 10 H 2.844284 4.179732 3.376316 2.101226 1.115459 11 H 2.128664 3.105079 3.441888 3.111298 2.250282 12 H 3.457447 3.790798 3.218296 2.122242 1.109097 13 H 4.074189 3.412580 2.099693 1.099510 2.124514 14 H 2.115703 4.479688 4.391660 3.564769 2.203523 15 H 1.068942 3.755092 3.588030 3.208412 2.802000 16 H 3.326291 1.073419 2.149246 2.870681 3.218542 6 7 8 9 10 6 C 0.000000 7 H 2.183232 0.000000 8 H 4.194971 4.016592 0.000000 9 H 4.415085 5.074658 2.483726 0.000000 10 H 2.189636 3.898576 5.076064 4.114688 0.000000 11 H 1.108345 2.472550 3.925516 4.545079 3.083704 12 H 2.203260 4.331589 4.844049 4.107787 1.795068 13 H 3.631402 5.044245 4.237101 2.324314 2.305432 14 H 1.114281 2.735008 5.306112 5.418123 2.354642 15 H 2.205765 1.826261 4.183344 4.321733 2.735990 16 H 3.033566 3.526620 1.817552 3.045029 4.257208 11 12 13 14 15 11 H 0.000000 12 H 2.443235 0.000000 13 H 4.118471 2.603832 0.000000 14 H 1.794395 2.462136 4.290789 0.000000 15 H 3.075791 3.835191 3.863306 2.754082 0.000000 16 H 2.438258 3.531807 3.901446 4.068860 3.961058 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 -1.591741 1.031701 -0.652214 2 6 0 1.638827 1.148736 0.392667 3 6 0 1.713584 -0.088134 -0.213608 4 6 0 0.774813 -1.096138 -0.245084 5 6 0 -0.617460 -1.199614 0.208965 6 6 0 -1.576898 0.118696 0.462213 7 1 0 -1.849258 2.059670 -0.499527 8 1 0 2.136108 2.015060 -0.001654 9 1 0 2.640335 -0.289246 -0.779359 10 1 0 -1.187357 -1.781936 -0.552853 11 1 0 -1.245577 0.601039 1.403488 12 1 0 -0.665809 -1.760363 1.164642 13 1 0 1.097946 -2.027418 -0.732143 14 1 0 -2.588133 -0.313639 0.641410 15 1 0 -1.472306 0.702755 -1.662248 16 1 0 1.087302 1.302605 1.300617 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8882354 2.6519714 2.0098464 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 139.3479036267 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise1\product_minimisedTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999812 0.014440 -0.006646 0.011091 Ang= 2.22 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) = 0.182319073392 A.U. after 16 cycles NFock= 15 Conv=0.77D-08 -V/T= 1.0087 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 -0.002892554 0.005246133 0.005978078 2 6 0.009342197 -0.012980322 -0.006260795 3 6 -0.005589379 -0.000696392 0.002248142 4 6 0.006906716 -0.000329293 0.001567410 5 6 -0.009514431 -0.031393487 0.003133411 6 6 0.008700617 0.037973854 -0.003460344 7 1 -0.004680590 0.004079368 0.000340519 8 1 -0.000611910 0.005448167 0.004690165 9 1 -0.000796111 -0.002506958 -0.003921187 10 1 0.001818416 0.003116595 0.002641803 11 1 0.000777030 -0.002397422 -0.000902918 12 1 -0.002545431 -0.001657651 0.000665844 13 1 -0.001635848 -0.001833385 -0.003773303 14 1 0.000212726 0.002669421 0.000545412 15 1 0.000432823 0.000696924 -0.000226175 16 1 0.000075728 -0.005435552 -0.003266061 ------------------------------------------------------------------- Cartesian Forces: Max 0.037973854 RMS 0.008276165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033562368 RMS 0.004474705 Search for a saddle point. Step number 11 out of a maximum of 99 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 --- -0.03628 -0.00367 -0.00170 0.00465 0.01040 Eigenvalues --- 0.01401 0.01661 0.01751 0.01929 0.02187 Eigenvalues --- 0.02349 0.02645 0.02861 0.03097 0.03403 Eigenvalues --- 0.03567 0.04540 0.04815 0.04886 0.05466 Eigenvalues --- 0.06087 0.07228 0.08793 0.09034 0.09859 Eigenvalues --- 0.10554 0.10861 0.12159 0.23479 0.23874 Eigenvalues --- 0.24004 0.24050 0.24121 0.24786 0.25068 Eigenvalues --- 0.26291 0.26739 0.27447 0.33611 0.35770 Eigenvalues --- 0.36769 0.70744 Eigenvectors required to have negative eigenvalues: R1 R12 D22 D10 D12 1 -0.82245 -0.39917 -0.11226 -0.11070 -0.11033 D13 D15 D21 D9 A22 1 -0.10694 -0.10657 -0.10284 0.07764 0.07223 RFO step: Lambda0=1.623550332D-02 Lambda=-2.23467688D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.348 Iteration 1 RMS(Cart)= 0.04631187 RMS(Int)= 0.00542416 Iteration 2 RMS(Cart)= 0.00781449 RMS(Int)= 0.00060284 Iteration 3 RMS(Cart)= 0.00001072 RMS(Int)= 0.00060280 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00060280 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.42008 -0.01751 0.00000 0.25291 0.25250 6.67258 R2 2.72261 0.00216 0.00000 0.00288 0.00350 2.72612 R3 2.02329 0.00046 0.00000 -0.00008 -0.00008 2.02321 R4 2.02001 0.00049 0.00000 0.00019 0.00019 2.02020 R5 2.60687 -0.00279 0.00000 -0.02207 -0.02218 2.58469 R6 2.02941 -0.00036 0.00000 0.00172 0.00172 2.03112 R7 2.02847 0.00075 0.00000 0.00242 0.00242 2.03089 R8 2.60368 0.00322 0.00000 0.01524 0.01519 2.61887 R9 2.08675 -0.00037 0.00000 0.00062 0.00062 2.08737 R10 2.77429 -0.00272 0.00000 -0.00744 -0.00735 2.76694 R11 2.07777 -0.00049 0.00000 -0.00194 -0.00194 2.07583 R12 3.11810 -0.03356 0.00000 -0.09070 -0.09030 3.02780 R13 2.10791 -0.00132 0.00000 0.00289 0.00289 2.11080 R14 2.09589 -0.00113 0.00000 0.00324 0.00324 2.09913 R15 2.09447 -0.00104 0.00000 0.00307 0.00307 2.09753 R16 2.10569 -0.00145 0.00000 0.00286 0.00286 2.10854 A1 1.34297 -0.00132 0.00000 -0.05704 -0.05690 1.28607 A2 1.72316 -0.00395 0.00000 -0.02818 -0.02780 1.69536 A3 1.76701 0.00266 0.00000 0.02409 0.02400 1.79102 A4 2.09508 0.00135 0.00000 0.00431 0.00246 2.09754 A5 2.13497 -0.00087 0.00000 0.00346 0.00328 2.13825 A6 2.04550 -0.00012 0.00000 0.00047 0.00026 2.04576 A7 1.45602 -0.00315 0.00000 -0.04525 -0.04489 1.41113 A8 1.93391 0.00433 0.00000 0.06631 0.06668 2.00058 A9 1.34540 -0.00101 0.00000 -0.05239 -0.05158 1.29382 A10 2.13747 0.00001 0.00000 0.00357 0.00418 2.14165 A11 2.12717 0.00010 0.00000 0.00828 0.00543 2.13260 A12 2.01846 -0.00010 0.00000 -0.01129 -0.00997 2.00849 A13 2.25116 -0.00099 0.00000 0.00601 0.00562 2.25678 A14 2.01966 0.00068 0.00000 0.00534 0.00555 2.02521 A15 2.01184 0.00032 0.00000 -0.01125 -0.01109 2.00075 A16 2.33320 -0.00138 0.00000 0.00129 0.00104 2.33425 A17 2.01478 0.00045 0.00000 -0.00675 -0.00662 2.00816 A18 1.93480 0.00093 0.00000 0.00540 0.00550 1.94029 A19 2.14432 -0.00077 0.00000 0.01150 0.01145 2.15576 A20 1.88609 -0.00095 0.00000 -0.00755 -0.00754 1.87855 A21 1.92141 0.00087 0.00000 -0.00350 -0.00361 1.91780 A22 1.79758 0.00185 0.00000 0.00870 0.00844 1.80602 A23 1.81971 -0.00052 0.00000 -0.00326 -0.00297 1.81674 A24 1.87788 -0.00043 0.00000 -0.00746 -0.00748 1.87039 A25 1.97532 0.00269 0.00000 0.03079 0.03086 2.00618 A26 1.96515 -0.00196 0.00000 -0.01222 -0.01242 1.95272 A27 1.94005 0.00118 0.00000 -0.00275 -0.00281 1.93724 A28 1.87992 0.00201 0.00000 0.00585 0.00579 1.88572 A29 1.81562 -0.00408 0.00000 -0.01611 -0.01612 1.79950 A30 1.87923 -0.00004 0.00000 -0.00705 -0.00710 1.87213 D1 1.30451 -0.00036 0.00000 0.02263 0.02303 1.32754 D2 -2.84423 -0.00108 0.00000 0.01630 0.01592 -2.82831 D3 -0.87503 -0.00190 0.00000 -0.01825 -0.02018 -0.89521 D4 -2.90232 0.00168 0.00000 0.02944 0.03101 -2.87131 D5 -0.76788 0.00095 0.00000 0.02311 0.02390 -0.74398 D6 1.20133 0.00014 0.00000 -0.01143 -0.01221 1.18912 D7 -0.80561 0.00107 0.00000 0.02801 0.02905 -0.77656 D8 1.32884 0.00034 0.00000 0.02168 0.02195 1.35078 D9 -2.98515 -0.00047 0.00000 -0.01287 -0.01416 -2.99931 D10 -1.12108 -0.00540 0.00000 -0.01022 -0.01024 -1.13132 D11 1.01614 -0.00218 0.00000 0.01170 0.01165 1.02779 D12 3.12632 -0.00277 0.00000 -0.00792 -0.00792 3.11840 D13 -2.73779 0.00026 0.00000 0.05614 0.05614 -2.68165 D14 -0.60058 0.00348 0.00000 0.07806 0.07803 -0.52255 D15 1.50961 0.00289 0.00000 0.05844 0.05846 1.56807 D16 0.53996 -0.00288 0.00000 -0.01705 -0.01702 0.52294 D17 2.67718 0.00034 0.00000 0.00488 0.00487 2.68205 D18 -1.49582 -0.00025 0.00000 -0.01475 -0.01470 -1.51052 D19 -0.66415 -0.00137 0.00000 -0.01851 -0.01737 -0.68152 D20 2.44048 -0.00101 0.00000 -0.01554 -0.01450 2.42598 D21 -2.59296 -0.00452 0.00000 -0.06910 -0.06886 -2.66182 D22 0.51166 -0.00416 0.00000 -0.06614 -0.06598 0.44567 D23 0.56332 -0.00485 0.00000 -0.11740 -0.11703 0.44629 D24 -2.61524 -0.00449 0.00000 -0.11443 -0.11416 -2.72940 D25 0.11249 0.00004 0.00000 0.00882 0.00955 0.12204 D26 -3.06320 -0.00011 0.00000 0.00609 0.00663 -3.05657 D27 -2.99227 -0.00033 0.00000 0.00557 0.00642 -2.98584 D28 0.11522 -0.00048 0.00000 0.00285 0.00350 0.11872 D29 0.36893 0.00198 0.00000 0.06549 0.06589 0.43482 D30 2.45438 0.00312 0.00000 0.07920 0.07926 2.53364 D31 -1.78245 0.00252 0.00000 0.06392 0.06406 -1.71839 D32 -2.73971 0.00213 0.00000 0.06830 0.06891 -2.67081 D33 -0.65426 0.00327 0.00000 0.08201 0.08228 -0.57198 D34 1.39209 0.00268 0.00000 0.06673 0.06707 1.45917 D35 0.88726 -0.00016 0.00000 0.01302 0.01327 0.90053 D36 -1.29671 -0.00099 0.00000 0.00310 0.00299 -1.29372 D37 2.99514 0.00010 0.00000 0.01606 0.01603 3.01117 D38 -1.23968 -0.00001 0.00000 0.00774 0.00804 -1.23163 D39 2.85954 -0.00084 0.00000 -0.00218 -0.00223 2.85730 D40 0.86820 0.00025 0.00000 0.01078 0.01080 0.87900 D41 3.08428 -0.00003 0.00000 0.01382 0.01416 3.09844 D42 0.90031 -0.00087 0.00000 0.00389 0.00388 0.90419 D43 -1.09102 0.00023 0.00000 0.01686 0.01692 -1.07411 Item Value Threshold Converged? Maximum Force 0.033562 0.000450 NO RMS Force 0.004475 0.000300 NO Maximum Displacement 0.209933 0.001800 NO RMS Displacement 0.050484 0.001200 NO Predicted change in Energy=-3.614978D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.182272 -2.110135 -0.891653 2 6 0 -1.765893 0.604502 0.717905 3 6 0 -0.821921 1.293600 0.007392 4 6 0 0.500116 0.963925 -0.245792 5 6 0 1.313451 -0.226475 0.009783 6 6 0 0.701179 -1.698227 0.171801 7 1 0 -0.945062 -2.838140 -0.706125 8 1 0 -2.818866 0.690109 0.520001 9 1 0 -1.159188 2.235750 -0.460280 10 1 0 2.030697 -0.334960 -0.839598 11 1 0 0.209273 -1.758534 1.164987 12 1 0 1.916285 -0.081375 0.931433 13 1 0 1.077562 1.732219 -0.777716 14 1 0 1.608354 -2.346639 0.211640 15 1 0 -0.076900 -1.757343 -1.895291 16 1 0 -1.503698 -0.087087 1.497607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.530976 0.000000 3 C 3.578106 1.367760 0.000000 4 C 3.214442 2.488512 1.385846 0.000000 5 C 2.568648 3.267157 2.621153 1.464201 0.000000 6 C 1.442598 3.418659 3.361233 2.702196 1.602243 7 H 1.070635 3.814893 4.194704 4.093427 3.526216 8 H 4.097043 1.074824 2.148198 3.417170 4.263389 9 H 4.475173 2.101710 1.104588 2.101626 3.521002 10 H 2.837461 4.209810 3.392201 2.093415 1.116986 11 H 2.122899 3.112089 3.423289 3.080043 2.213800 12 H 3.441433 3.751594 3.200341 2.117557 1.110812 13 H 4.045226 3.404976 2.101622 1.098482 2.124213 14 H 2.116490 4.511217 4.381700 3.520976 2.150072 15 H 1.069044 3.906380 3.671990 3.234052 2.811750 16 H 3.398155 1.074698 2.142862 2.856455 3.188946 6 7 8 9 10 6 C 0.000000 7 H 2.186382 0.000000 8 H 4.268033 4.178883 0.000000 9 H 4.397348 5.084354 2.470726 0.000000 10 H 2.156164 3.890869 5.139799 4.114341 0.000000 11 H 1.109967 2.449306 3.947338 4.524211 3.059821 12 H 2.160494 4.297518 4.815196 4.094444 1.792749 13 H 3.579275 4.998431 4.237004 2.314596 2.277176 14 H 1.115792 2.757499 5.377471 5.395281 2.308750 15 H 2.209473 1.826457 4.397957 4.378972 2.753111 16 H 3.035624 3.568865 1.813674 3.057382 4.244516 11 12 13 14 15 11 H 0.000000 12 H 2.404434 0.000000 13 H 4.088200 2.629405 0.000000 14 H 1.792252 2.396737 4.230561 0.000000 15 H 3.073629 3.843439 3.841718 2.761613 0.000000 16 H 2.416327 3.466536 3.892284 4.055139 4.041938 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 -1.653341 1.019719 -0.658499 2 6 0 1.715794 1.110046 0.394381 3 6 0 1.719106 -0.100844 -0.241625 4 6 0 0.743528 -1.084940 -0.260927 5 6 0 -0.630376 -1.158423 0.239941 6 6 0 -1.557745 0.127554 0.471100 7 1 0 -1.867660 2.057809 -0.507845 8 1 0 2.274378 1.955648 0.036348 9 1 0 2.610737 -0.324356 -0.854119 10 1 0 -1.219629 -1.778602 -0.478264 11 1 0 -1.199380 0.650568 1.382175 12 1 0 -0.648176 -1.684090 1.218338 13 1 0 1.025170 -2.009103 -0.783675 14 1 0 -2.551585 -0.317648 0.714142 15 1 0 -1.573310 0.678608 -1.668495 16 1 0 1.127661 1.292492 1.275170 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0059927 2.5705150 1.9952678 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 139.3741004156 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise1\product_minimisedTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999945 0.003510 -0.008049 0.005739 Ang= 1.20 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) = 0.179848290986 A.U. after 16 cycles NFock= 15 Conv=0.23D-08 -V/T= 1.0086 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 -0.001742073 0.006270092 0.006313740 2 6 0.005445146 -0.014497195 -0.003968736 3 6 -0.003622719 0.002188511 0.000608815 4 6 0.006640152 0.000326720 0.000123484 5 6 -0.003211644 -0.015560308 0.000256890 6 6 0.000419742 0.020609626 -0.002120925 7 1 -0.003674329 0.003433028 -0.000101622 8 1 -0.000226772 0.005720786 0.005118212 9 1 -0.000858841 -0.002278298 -0.003480941 10 1 0.002941806 0.003727776 0.001889903 11 1 0.000173915 -0.003217366 0.000044380 12 1 -0.001407853 -0.000040572 0.001427129 13 1 -0.001635017 -0.001675857 -0.003699421 14 1 -0.000100932 -0.000423478 0.000423212 15 1 0.001294436 -0.000203963 -0.000159568 16 1 -0.000435018 -0.004379501 -0.002674552 ------------------------------------------------------------------- Cartesian Forces: Max 0.020609626 RMS 0.005149552 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013811922 RMS 0.002714240 Search for a saddle point. Step number 12 out of a maximum of 99 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 --- -0.04577 -0.00687 0.00027 0.00471 0.01255 Eigenvalues --- 0.01428 0.01709 0.01816 0.02131 0.02317 Eigenvalues --- 0.02564 0.02611 0.02862 0.03101 0.03337 Eigenvalues --- 0.03702 0.04461 0.04648 0.05150 0.05457 Eigenvalues --- 0.06152 0.07234 0.08650 0.09259 0.10528 Eigenvalues --- 0.10747 0.11026 0.12209 0.23488 0.23871 Eigenvalues --- 0.23995 0.24048 0.24121 0.24774 0.25098 Eigenvalues --- 0.26312 0.26745 0.27437 0.33542 0.35696 Eigenvalues --- 0.36754 0.70454 Eigenvectors required to have negative eigenvalues: R1 R12 D13 D15 D23 1 0.80546 0.44003 0.12342 0.11896 -0.09826 D31 D10 D24 D14 D12 1 0.09788 0.09226 -0.09167 0.08829 0.08780 RFO step: Lambda0=5.508741740D-03 Lambda=-1.75390291D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.778 Iteration 1 RMS(Cart)= 0.10265384 RMS(Int)= 0.00770424 Iteration 2 RMS(Cart)= 0.00860934 RMS(Int)= 0.00210744 Iteration 3 RMS(Cart)= 0.00005537 RMS(Int)= 0.00210681 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00210681 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.67258 -0.01381 0.00000 0.10857 0.10830 6.78088 R2 2.72612 -0.00013 0.00000 -0.01175 -0.01126 2.71485 R3 2.02321 0.00027 0.00000 0.00489 0.00489 2.02810 R4 2.02020 0.00021 0.00000 -0.00004 -0.00004 2.02016 R5 2.58469 0.00186 0.00000 -0.00907 -0.00858 2.57611 R6 2.03112 -0.00026 0.00000 0.00574 0.00574 2.03686 R7 2.03089 0.00077 0.00000 0.00323 0.00323 2.03412 R8 2.61887 0.00382 0.00000 0.02697 0.02713 2.64600 R9 2.08737 -0.00021 0.00000 -0.00038 -0.00038 2.08699 R10 2.76694 -0.00171 0.00000 -0.02228 -0.02252 2.74442 R11 2.07583 -0.00024 0.00000 -0.00373 -0.00373 2.07210 R12 3.02780 -0.01321 0.00000 0.08799 0.08782 3.11562 R13 2.11080 0.00009 0.00000 -0.00154 -0.00154 2.10926 R14 2.09913 0.00041 0.00000 0.00258 0.00258 2.10171 R15 2.09753 0.00014 0.00000 0.00130 0.00130 2.09883 R16 2.10854 0.00018 0.00000 0.00473 0.00473 2.11327 A1 1.28607 -0.00011 0.00000 -0.06687 -0.06936 1.21671 A2 1.69536 -0.00391 0.00000 -0.10459 -0.10237 1.59299 A3 1.79102 0.00258 0.00000 0.08342 0.08260 1.87362 A4 2.09754 0.00031 0.00000 -0.02303 -0.02994 2.06761 A5 2.13825 -0.00025 0.00000 0.03116 0.03207 2.17033 A6 2.04576 0.00003 0.00000 -0.00269 -0.00122 2.04455 A7 1.41113 -0.00214 0.00000 -0.05887 -0.06013 1.35100 A8 2.00058 0.00423 0.00000 0.14509 0.14640 2.14698 A9 1.29382 -0.00059 0.00000 -0.07357 -0.06755 1.22627 A10 2.14165 -0.00074 0.00000 -0.02248 -0.01977 2.12188 A11 2.13260 0.00077 0.00000 0.03300 0.02630 2.15890 A12 2.00849 -0.00001 0.00000 -0.01108 -0.00730 2.00119 A13 2.25678 0.00011 0.00000 0.00482 0.00155 2.25833 A14 2.02521 0.00011 0.00000 0.00873 0.01034 2.03556 A15 2.00075 -0.00021 0.00000 -0.01378 -0.01219 1.98856 A16 2.33425 -0.00162 0.00000 -0.03104 -0.03553 2.29872 A17 2.00816 0.00048 0.00000 0.00163 0.00384 2.01200 A18 1.94029 0.00114 0.00000 0.02932 0.03158 1.97187 A19 2.15576 -0.00237 0.00000 -0.05561 -0.06056 2.09520 A20 1.87855 -0.00106 0.00000 0.01597 0.01783 1.89638 A21 1.91780 0.00035 0.00000 0.02107 0.02182 1.93962 A22 1.80602 0.00315 0.00000 0.02939 0.03193 1.83795 A23 1.81674 0.00103 0.00000 -0.00086 -0.00015 1.81659 A24 1.87039 -0.00092 0.00000 -0.00608 -0.00686 1.86353 A25 2.00618 0.00072 0.00000 0.00174 0.00290 2.00908 A26 1.95272 -0.00181 0.00000 -0.00364 -0.00387 1.94885 A27 1.93724 0.00022 0.00000 0.01060 0.01021 1.94745 A28 1.88572 0.00288 0.00000 0.01398 0.01231 1.89802 A29 1.79950 -0.00149 0.00000 -0.00954 -0.00861 1.79089 A30 1.87213 -0.00050 0.00000 -0.01461 -0.01443 1.85770 D1 1.32754 0.00102 0.00000 0.13252 0.13278 1.46032 D2 -2.82831 -0.00033 0.00000 0.09568 0.09369 -2.73462 D3 -0.89521 -0.00112 0.00000 0.03636 0.03134 -0.86387 D4 -2.87131 0.00238 0.00000 0.13770 0.14293 -2.72839 D5 -0.74398 0.00103 0.00000 0.10086 0.10383 -0.64014 D6 1.18912 0.00024 0.00000 0.04155 0.04149 1.23061 D7 -0.77656 0.00182 0.00000 0.12309 0.12536 -0.65119 D8 1.35078 0.00047 0.00000 0.08625 0.08627 1.43705 D9 -2.99931 -0.00031 0.00000 0.02694 0.02392 -2.97538 D10 -1.13132 -0.00481 0.00000 -0.04546 -0.04121 -1.17253 D11 1.02779 -0.00182 0.00000 -0.02811 -0.02535 1.00244 D12 3.11840 -0.00353 0.00000 -0.04188 -0.03935 3.07906 D13 -2.68165 0.00003 0.00000 0.11194 0.11272 -2.56894 D14 -0.52255 0.00302 0.00000 0.12929 0.12858 -0.39397 D15 1.56807 0.00131 0.00000 0.11552 0.11458 1.68265 D16 0.52294 -0.00170 0.00000 0.00685 0.00817 0.53111 D17 2.68205 0.00129 0.00000 0.02420 0.02403 2.70608 D18 -1.51052 -0.00041 0.00000 0.01043 0.01003 -1.50049 D19 -0.68152 -0.00120 0.00000 -0.07368 -0.07109 -0.75261 D20 2.42598 -0.00104 0.00000 -0.08264 -0.08126 2.34472 D21 -2.66182 -0.00482 0.00000 -0.20735 -0.20605 -2.86787 D22 0.44567 -0.00466 0.00000 -0.21630 -0.21622 0.22945 D23 0.44629 -0.00397 0.00000 -0.22868 -0.22844 0.21785 D24 -2.72940 -0.00381 0.00000 -0.23763 -0.23862 -2.96802 D25 0.12204 -0.00060 0.00000 -0.02310 -0.02360 0.09845 D26 -3.05657 -0.00063 0.00000 -0.02574 -0.02691 -3.08348 D27 -2.98584 -0.00077 0.00000 -0.01461 -0.01401 -2.99985 D28 0.11872 -0.00080 0.00000 -0.01725 -0.01732 0.10140 D29 0.43482 0.00168 0.00000 0.18115 0.17922 0.61404 D30 2.53364 0.00336 0.00000 0.19606 0.19471 2.72835 D31 -1.71839 0.00186 0.00000 0.20904 0.20900 -1.50940 D32 -2.67081 0.00171 0.00000 0.18409 0.18287 -2.48794 D33 -0.57198 0.00339 0.00000 0.19900 0.19836 -0.37362 D34 1.45917 0.00189 0.00000 0.21198 0.21265 1.67181 D35 0.90053 -0.00006 0.00000 -0.03640 -0.03657 0.86396 D36 -1.29372 -0.00052 0.00000 -0.04413 -0.04364 -1.33736 D37 3.01117 -0.00041 0.00000 -0.02888 -0.02827 2.98289 D38 -1.23163 0.00013 0.00000 -0.04710 -0.04732 -1.27895 D39 2.85730 -0.00033 0.00000 -0.05483 -0.05439 2.80291 D40 0.87900 -0.00022 0.00000 -0.03958 -0.03903 0.83998 D41 3.09844 -0.00040 0.00000 -0.05093 -0.05169 3.04675 D42 0.90419 -0.00086 0.00000 -0.05866 -0.05876 0.84543 D43 -1.07411 -0.00075 0.00000 -0.04342 -0.04340 -1.11750 Item Value Threshold Converged? Maximum Force 0.013812 0.000450 NO RMS Force 0.002714 0.000300 NO Maximum Displacement 0.452142 0.001800 NO RMS Displacement 0.107171 0.001200 NO Predicted change in Energy=-1.055275D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.140517 -2.096793 -0.961254 2 6 0 -1.710107 0.605112 0.802800 3 6 0 -0.832431 1.253643 -0.014181 4 6 0 0.499345 0.941852 -0.313715 5 6 0 1.329794 -0.194413 0.044597 6 6 0 0.665304 -1.698906 0.159581 7 1 0 -0.984790 -2.735039 -0.783345 8 1 0 -2.769692 0.797907 0.759264 9 1 0 -1.219435 2.134184 -0.556901 10 1 0 2.147839 -0.290393 -0.708684 11 1 0 0.102370 -1.768503 1.114470 12 1 0 1.818748 -0.038397 1.031269 13 1 0 1.013726 1.660125 -0.963195 14 1 0 1.563964 -2.354665 0.273489 15 1 0 0.020815 -1.770256 -1.966317 16 1 0 -1.421818 -0.164267 1.498215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.588285 0.000000 3 C 3.549804 1.363219 0.000000 4 C 3.172080 2.498335 1.400201 0.000000 5 C 2.606262 3.233436 2.602987 1.452285 0.000000 6 C 1.436639 3.371173 3.315259 2.687964 1.648717 7 H 1.073223 3.768097 4.065023 3.992836 3.535191 8 H 4.272239 1.077861 2.135156 3.443633 4.277994 9 H 4.385058 2.104188 1.104387 2.105945 3.504674 10 H 2.926336 4.239134 3.427592 2.095700 1.116173 11 H 2.115514 3.002708 3.358730 3.089227 2.264720 12 H 3.470715 3.594318 3.129071 2.123840 1.112177 13 H 3.930231 3.413365 2.115219 1.096508 2.134211 14 H 2.120458 4.445221 4.341122 3.513579 2.184928 15 H 1.069022 4.038127 3.699030 3.211793 2.870625 16 H 3.380144 1.076409 2.155270 2.863121 3.112119 6 7 8 9 10 6 C 0.000000 7 H 2.164600 0.000000 8 H 4.288693 4.248202 0.000000 9 H 4.331070 4.880130 2.433356 0.000000 10 H 2.221643 3.974321 5.246082 4.152126 0.000000 11 H 1.110655 2.391195 3.867992 4.446528 3.113301 12 H 2.201718 4.292381 4.671956 4.058689 1.788642 13 H 3.558808 4.831551 4.245531 2.318796 2.270575 14 H 1.118295 2.785270 5.381009 5.346646 2.359404 15 H 2.222588 1.827969 4.670244 4.332358 2.880254 16 H 2.916014 3.464878 1.813448 3.089877 4.198662 11 12 13 14 15 11 H 0.000000 12 H 2.438472 0.000000 13 H 4.111296 2.740607 0.000000 14 H 1.785243 2.450355 4.236825 0.000000 15 H 3.081868 3.900952 3.709399 2.782009 0.000000 16 H 2.245880 3.276454 3.913927 3.900345 4.082080 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 -1.675737 0.970209 -0.710818 2 6 0 1.727405 1.073353 0.422219 3 6 0 1.686179 -0.088610 -0.289474 4 6 0 0.704490 -1.086916 -0.304804 5 6 0 -0.601971 -1.167080 0.324373 6 6 0 -1.525184 0.189361 0.485652 7 1 0 -1.763891 2.035813 -0.618489 8 1 0 2.408030 1.868678 0.165327 9 1 0 2.520964 -0.270304 -0.989326 10 1 0 -1.232287 -1.885700 -0.251933 11 1 0 -1.123350 0.797089 1.323954 12 1 0 -0.524687 -1.566486 1.359478 13 1 0 0.934401 -1.960193 -0.926782 14 1 0 -2.504850 -0.222108 0.834269 15 1 0 -1.670224 0.565180 -1.700125 16 1 0 1.064802 1.296132 1.240744 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9519674 2.5658085 2.0376239 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 139.3885131982 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise1\product_minimisedTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999889 0.012572 -0.007468 0.002967 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) = 0.173109109165 A.U. after 16 cycles NFock= 15 Conv=0.35D-08 -V/T= 1.0083 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 -0.001315230 0.008001805 0.011991954 2 6 0.006277582 -0.007955445 -0.008181291 3 6 -0.005564719 0.000110757 0.004190156 4 6 0.005545755 -0.002942967 -0.000717856 5 6 -0.005977145 -0.013554104 0.001382441 6 6 0.005726735 0.016118091 -0.006850378 7 1 -0.003894997 0.003770832 -0.002386191 8 1 0.001121059 0.002754993 0.004363911 9 1 -0.000394663 -0.001511217 -0.000509302 10 1 -0.000284946 0.000231781 0.003327091 11 1 0.001506826 -0.000514240 -0.000839125 12 1 -0.004713341 -0.004060792 0.000345584 13 1 -0.002359594 -0.002833176 -0.003686057 14 1 0.000223304 0.005077316 -0.001356465 15 1 0.004027492 -0.002162390 0.000678270 16 1 0.000075881 -0.000531243 -0.001752743 ------------------------------------------------------------------- Cartesian Forces: Max 0.016118091 RMS 0.005056020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023575642 RMS 0.003286348 Search for a saddle point. Step number 13 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04067 -0.00217 0.00050 0.00498 0.01174 Eigenvalues --- 0.01500 0.01649 0.01748 0.02087 0.02293 Eigenvalues --- 0.02513 0.02550 0.02858 0.03063 0.03247 Eigenvalues --- 0.03607 0.04228 0.04563 0.05123 0.05423 Eigenvalues --- 0.06113 0.07217 0.08389 0.09073 0.10533 Eigenvalues --- 0.10761 0.11425 0.12241 0.23465 0.23869 Eigenvalues --- 0.23983 0.24041 0.24121 0.24714 0.25118 Eigenvalues --- 0.26322 0.26739 0.27407 0.33493 0.35480 Eigenvalues --- 0.36848 0.69982 Eigenvectors required to have negative eigenvalues: R1 R12 D22 D21 D12 1 -0.81813 -0.39340 -0.12386 -0.11158 -0.10693 D10 D15 D13 D9 D3 1 -0.10598 -0.09779 -0.09684 0.08854 0.08485 RFO step: Lambda0=6.724100014D-03 Lambda=-1.40024374D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.521 Iteration 1 RMS(Cart)= 0.07172594 RMS(Int)= 0.00439844 Iteration 2 RMS(Cart)= 0.00609636 RMS(Int)= 0.00105249 Iteration 3 RMS(Cart)= 0.00000920 RMS(Int)= 0.00105248 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00105248 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.78088 -0.01018 0.00000 0.23667 0.23564 7.01651 R2 2.71485 -0.00564 0.00000 -0.03906 -0.03852 2.67633 R3 2.02810 0.00043 0.00000 0.00413 0.00413 2.03222 R4 2.02016 -0.00069 0.00000 0.00262 0.00262 2.02278 R5 2.57611 -0.00494 0.00000 -0.01802 -0.01697 2.55914 R6 2.03686 -0.00079 0.00000 0.00121 0.00121 2.03807 R7 2.03412 -0.00073 0.00000 -0.00124 -0.00124 2.03288 R8 2.64600 0.00232 0.00000 0.02781 0.02882 2.67482 R9 2.08699 -0.00082 0.00000 -0.00114 -0.00114 2.08585 R10 2.74442 -0.00381 0.00000 -0.02263 -0.02233 2.72209 R11 2.07210 -0.00078 0.00000 -0.00355 -0.00355 2.06855 R12 3.11562 -0.02358 0.00000 -0.01373 -0.01385 3.10177 R13 2.10926 -0.00247 0.00000 -0.00669 -0.00669 2.10257 R14 2.10171 -0.00234 0.00000 -0.00376 -0.00376 2.09795 R15 2.09883 -0.00145 0.00000 -0.00060 -0.00060 2.09824 R16 2.11327 -0.00294 0.00000 -0.00401 -0.00401 2.10926 A1 1.21671 -0.00022 0.00000 -0.03860 -0.03870 1.17800 A2 1.59299 -0.00205 0.00000 -0.04690 -0.04368 1.54932 A3 1.87362 0.00225 0.00000 0.05046 0.04929 1.92291 A4 2.06761 0.00142 0.00000 0.02225 0.02024 2.08785 A5 2.17033 -0.00112 0.00000 0.00438 0.00485 2.17518 A6 2.04455 -0.00031 0.00000 -0.02847 -0.02813 2.01642 A7 1.35100 -0.00293 0.00000 -0.06345 -0.06265 1.28835 A8 2.14698 0.00426 0.00000 0.09816 0.09777 2.24476 A9 1.22627 0.00013 0.00000 -0.03483 -0.03219 1.19408 A10 2.12188 0.00020 0.00000 -0.00499 -0.00262 2.11926 A11 2.15890 -0.00029 0.00000 0.00924 0.00529 2.16420 A12 2.00119 0.00014 0.00000 -0.00592 -0.00489 1.99630 A13 2.25833 -0.00044 0.00000 0.01697 0.01628 2.27461 A14 2.03556 -0.00014 0.00000 -0.00214 -0.00178 2.03378 A15 1.98856 0.00059 0.00000 -0.01487 -0.01454 1.97401 A16 2.29872 -0.00089 0.00000 -0.00600 -0.00762 2.29110 A17 2.01200 0.00004 0.00000 -0.00926 -0.00847 2.00353 A18 1.97187 0.00085 0.00000 0.01562 0.01639 1.98826 A19 2.09520 0.00053 0.00000 -0.01401 -0.01632 2.07889 A20 1.89638 0.00075 0.00000 0.02562 0.02662 1.92300 A21 1.93962 0.00174 0.00000 0.01874 0.01813 1.95776 A22 1.83795 -0.00126 0.00000 -0.00765 -0.00690 1.83104 A23 1.81659 -0.00262 0.00000 -0.03532 -0.03452 1.78207 A24 1.86353 0.00073 0.00000 0.01312 0.01228 1.87581 A25 2.00908 0.00097 0.00000 -0.00306 -0.00243 2.00665 A26 1.94885 -0.00031 0.00000 0.01565 0.01597 1.96482 A27 1.94745 0.00173 0.00000 0.01613 0.01516 1.96260 A28 1.89802 0.00009 0.00000 -0.00355 -0.00486 1.89317 A29 1.79089 -0.00317 0.00000 -0.03367 -0.03271 1.75818 A30 1.85770 0.00048 0.00000 0.00534 0.00500 1.86270 D1 1.46032 0.00046 0.00000 0.06030 0.06126 1.52158 D2 -2.73462 -0.00064 0.00000 0.02602 0.02520 -2.70942 D3 -0.86387 -0.00114 0.00000 -0.01808 -0.01986 -0.88372 D4 -2.72839 0.00289 0.00000 0.11105 0.11289 -2.61550 D5 -0.64014 0.00179 0.00000 0.07677 0.07683 -0.56331 D6 1.23061 0.00128 0.00000 0.03267 0.03177 1.26238 D7 -0.65119 0.00224 0.00000 0.07338 0.07484 -0.57636 D8 1.43705 0.00114 0.00000 0.03910 0.03878 1.47582 D9 -2.97538 0.00064 0.00000 -0.00500 -0.00628 -2.98167 D10 -1.17253 -0.00255 0.00000 -0.00436 -0.00212 -1.17465 D11 1.00244 -0.00191 0.00000 0.00152 0.00281 1.00525 D12 3.07906 -0.00034 0.00000 0.02966 0.03099 3.11005 D13 -2.56894 0.00078 0.00000 0.08762 0.08895 -2.47999 D14 -0.39397 0.00142 0.00000 0.09350 0.09387 -0.30009 D15 1.68265 0.00299 0.00000 0.12164 0.12206 1.80471 D16 0.53111 0.00042 0.00000 0.03245 0.03339 0.56449 D17 2.70608 0.00106 0.00000 0.03833 0.03831 2.74439 D18 -1.50049 0.00263 0.00000 0.06647 0.06650 -1.43399 D19 -0.75261 0.00081 0.00000 0.00935 0.01055 -0.74206 D20 2.34472 0.00088 0.00000 0.00779 0.00880 2.35351 D21 -2.86787 -0.00253 0.00000 -0.06883 -0.06890 -2.93677 D22 0.22945 -0.00246 0.00000 -0.07038 -0.07065 0.15880 D23 0.21785 -0.00161 0.00000 -0.10728 -0.10697 0.11088 D24 -2.96802 -0.00154 0.00000 -0.10884 -0.10872 -3.07673 D25 0.09845 -0.00011 0.00000 -0.05781 -0.05746 0.04099 D26 -3.08348 -0.00031 0.00000 -0.04518 -0.04500 -3.12848 D27 -2.99985 -0.00016 0.00000 -0.05653 -0.05599 -3.05584 D28 0.10140 -0.00037 0.00000 -0.04389 -0.04353 0.05788 D29 0.61404 0.00249 0.00000 0.14462 0.14447 0.75850 D30 2.72835 0.00181 0.00000 0.14623 0.14598 2.87433 D31 -1.50940 0.00416 0.00000 0.18863 0.18947 -1.31993 D32 -2.48794 0.00270 0.00000 0.13265 0.13253 -2.35540 D33 -0.37362 0.00203 0.00000 0.13426 0.13405 -0.23958 D34 1.67181 0.00438 0.00000 0.17665 0.17754 1.84935 D35 0.86396 -0.00042 0.00000 -0.01876 -0.01814 0.84582 D36 -1.33736 -0.00082 0.00000 -0.03449 -0.03370 -1.37106 D37 2.98289 0.00007 0.00000 -0.02364 -0.02288 2.96001 D38 -1.27895 -0.00072 0.00000 -0.03696 -0.03666 -1.31561 D39 2.80291 -0.00111 0.00000 -0.05268 -0.05221 2.75070 D40 0.83998 -0.00023 0.00000 -0.04183 -0.04139 0.79859 D41 3.04675 0.00000 0.00000 -0.03449 -0.03431 3.01244 D42 0.84543 -0.00040 0.00000 -0.05021 -0.04987 0.79556 D43 -1.11750 0.00049 0.00000 -0.03936 -0.03905 -1.15655 Item Value Threshold Converged? Maximum Force 0.023576 0.000450 NO RMS Force 0.003286 0.000300 NO Maximum Displacement 0.266774 0.001800 NO RMS Displacement 0.074000 0.001200 NO Predicted change in Energy=-5.332744D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.075383 -2.106675 -0.995369 2 6 0 -1.705121 0.658878 0.870613 3 6 0 -0.850405 1.244305 -0.001565 4 6 0 0.474788 0.897415 -0.357989 5 6 0 1.312963 -0.199695 0.052818 6 6 0 0.669138 -1.706957 0.141159 7 1 0 -0.969925 -2.689567 -0.866801 8 1 0 -2.749319 0.927071 0.900435 9 1 0 -1.238150 2.110078 -0.565859 10 1 0 2.180598 -0.298931 -0.636615 11 1 0 0.085375 -1.785517 1.082382 12 1 0 1.715898 -0.058217 1.077584 13 1 0 0.942063 1.562630 -1.091036 14 1 0 1.591602 -2.319089 0.283277 15 1 0 0.135606 -1.800677 -1.999172 16 1 0 -1.436616 -0.153860 1.522232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.712979 0.000000 3 C 3.580135 1.354237 0.000000 4 C 3.119855 2.513636 1.415453 0.000000 5 C 2.581234 3.242648 2.601587 1.440468 0.000000 6 C 1.416255 3.430217 3.322549 2.658886 1.641388 7 H 1.075406 3.843333 4.029673 3.900324 3.500963 8 H 4.466276 1.078502 2.126056 3.461124 4.300022 9 H 4.395168 2.094634 1.103783 2.109009 3.496568 10 H 2.913090 4.276440 3.460035 2.102061 1.112634 11 H 2.108561 3.037399 3.351186 3.069924 2.254286 12 H 3.420818 3.501490 3.073603 2.124725 1.110188 13 H 3.808956 3.416492 2.121608 1.094631 2.133486 14 H 2.111609 4.481253 4.329238 3.464735 2.150018 15 H 1.070408 4.203969 3.772873 3.176197 2.856568 16 H 3.464787 1.075754 2.149527 2.879909 3.117926 6 7 8 9 10 6 C 0.000000 7 H 2.160563 0.000000 8 H 4.381833 4.401072 0.000000 9 H 4.325203 4.816545 2.415192 0.000000 10 H 2.207257 3.961556 5.307512 4.182842 0.000000 11 H 1.110339 2.393799 3.927688 4.432164 3.091092 12 H 2.165858 4.232999 4.576062 4.016069 1.792307 13 H 3.504711 4.667672 4.242192 2.308427 2.281639 14 H 1.116173 2.832199 5.455459 5.324100 2.296553 15 H 2.207817 1.815100 4.916414 4.385841 2.879896 16 H 2.958661 3.514980 1.810590 3.086248 4.214961 11 12 13 14 15 11 H 0.000000 12 H 2.375330 0.000000 13 H 4.082616 2.815827 0.000000 14 H 1.786613 2.399565 4.168739 0.000000 15 H 3.082001 3.872973 3.575881 2.756493 0.000000 16 H 2.274254 3.185154 3.928565 3.923433 4.193349 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 -1.712312 0.938336 -0.721116 2 6 0 1.823052 1.015513 0.410898 3 6 0 1.683600 -0.119743 -0.314156 4 6 0 0.638826 -1.074592 -0.328991 5 6 0 -0.614646 -1.122568 0.379144 6 6 0 -1.517895 0.242847 0.497193 7 1 0 -1.710119 2.013731 -0.725531 8 1 0 2.588074 1.739793 0.179974 9 1 0 2.480744 -0.338571 -1.045602 10 1 0 -1.290419 -1.873461 -0.087165 11 1 0 -1.081408 0.885910 1.290162 12 1 0 -0.483590 -1.407806 1.444030 13 1 0 0.794361 -1.914613 -1.013381 14 1 0 -2.469328 -0.172075 0.907629 15 1 0 -1.781987 0.473158 -1.682640 16 1 0 1.149923 1.315183 1.194698 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1016854 2.4836024 2.0334651 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 139.4653334644 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise1\product_minimisedTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999800 0.013008 -0.009452 0.011852 Ang= 2.29 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) = 0.168637487895 A.U. after 15 cycles NFock= 14 Conv=0.56D-08 -V/T= 1.0081 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 -0.008245990 0.003832611 0.002727170 2 6 0.004353180 -0.009037016 -0.007256314 3 6 0.000113880 0.001969773 0.001010930 4 6 0.002301238 -0.001772282 0.000756745 5 6 -0.002529938 0.001158712 0.001872755 6 6 0.004058080 0.003036007 0.000017516 7 1 -0.003353034 0.004291315 -0.001576625 8 1 0.001168456 0.002135064 0.004216942 9 1 -0.000086076 -0.000415649 -0.000222966 10 1 0.000358630 0.001634022 0.002199211 11 1 0.000757887 -0.001392024 -0.000375745 12 1 -0.003697574 -0.002537773 0.001218044 13 1 -0.002651185 -0.003150538 -0.003930378 14 1 0.001534342 0.003405461 -0.001056270 15 1 0.005357248 -0.003467510 0.000288157 16 1 0.000560856 0.000309828 0.000110827 ------------------------------------------------------------------- Cartesian Forces: Max 0.009037016 RMS 0.003132221 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006961396 RMS 0.001767045 Search for a saddle point. Step number 14 out of a maximum of 99 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 --- -0.04222 -0.00605 0.00131 0.00516 0.01128 Eigenvalues --- 0.01493 0.01658 0.01735 0.02066 0.02274 Eigenvalues --- 0.02501 0.02701 0.02849 0.03119 0.03255 Eigenvalues --- 0.03664 0.04046 0.04540 0.05087 0.05360 Eigenvalues --- 0.06087 0.07206 0.08142 0.08954 0.10532 Eigenvalues --- 0.10761 0.11530 0.12357 0.23472 0.23864 Eigenvalues --- 0.23975 0.24045 0.24120 0.24664 0.25128 Eigenvalues --- 0.26323 0.26730 0.27385 0.33531 0.35308 Eigenvalues --- 0.36808 0.69422 Eigenvectors required to have negative eigenvalues: R1 R12 D15 D13 D12 1 0.80506 0.42411 0.11628 0.11563 0.11259 D10 D22 D21 D3 D9 1 0.11194 0.11137 0.09402 -0.08066 -0.07986 RFO step: Lambda0=1.552264394D-03 Lambda=-1.49357414D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.714 Iteration 1 RMS(Cart)= 0.09229845 RMS(Int)= 0.00587887 Iteration 2 RMS(Cart)= 0.00652269 RMS(Int)= 0.00177249 Iteration 3 RMS(Cart)= 0.00004075 RMS(Int)= 0.00177211 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00177211 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.01651 -0.00696 0.00000 0.07309 0.07535 7.09186 R2 2.67633 0.00299 0.00000 0.01702 0.01710 2.69343 R3 2.03222 0.00027 0.00000 0.00122 0.00122 2.03344 R4 2.02278 -0.00021 0.00000 -0.00166 -0.00166 2.02112 R5 2.55914 -0.00117 0.00000 -0.01519 -0.01597 2.54317 R6 2.03807 -0.00048 0.00000 0.00392 0.00392 2.04199 R7 2.03288 -0.00003 0.00000 0.00305 0.00305 2.03593 R8 2.67482 -0.00232 0.00000 0.00079 -0.00156 2.67326 R9 2.08585 -0.00018 0.00000 -0.00231 -0.00231 2.08354 R10 2.72209 -0.00426 0.00000 -0.04208 -0.04419 2.67790 R11 2.06855 -0.00041 0.00000 -0.00324 -0.00324 2.06532 R12 3.10177 -0.00549 0.00000 0.10889 0.10818 3.20995 R13 2.10257 -0.00123 0.00000 -0.00934 -0.00934 2.09324 R14 2.09795 -0.00054 0.00000 -0.00784 -0.00784 2.09012 R15 2.09824 -0.00062 0.00000 -0.00494 -0.00494 2.09329 R16 2.10926 -0.00073 0.00000 -0.01168 -0.01168 2.09758 A1 1.17800 -0.00221 0.00000 -0.07435 -0.07449 1.10351 A2 1.54932 -0.00087 0.00000 -0.08372 -0.08415 1.46516 A3 1.92291 0.00313 0.00000 0.11935 0.11828 2.04118 A4 2.08785 0.00023 0.00000 -0.04265 -0.04844 2.03941 A5 2.17518 -0.00025 0.00000 0.02134 0.02423 2.19941 A6 2.01642 0.00001 0.00000 0.01823 0.02065 2.03707 A7 1.28835 0.00034 0.00000 0.01014 0.00909 1.29744 A8 2.24476 0.00188 0.00000 0.06835 0.07094 2.31570 A9 1.19408 0.00047 0.00000 -0.00260 -0.00214 1.19194 A10 2.11926 -0.00071 0.00000 -0.02176 -0.02321 2.09605 A11 2.16420 0.00095 0.00000 0.04656 0.04651 2.21071 A12 1.99630 -0.00006 0.00000 -0.02133 -0.02078 1.97553 A13 2.27461 -0.00109 0.00000 -0.03849 -0.03982 2.23479 A14 2.03378 0.00049 0.00000 0.02075 0.02132 2.05510 A15 1.97401 0.00062 0.00000 0.01853 0.01907 1.99309 A16 2.29110 -0.00147 0.00000 -0.06100 -0.06390 2.22720 A17 2.00353 0.00022 0.00000 0.01676 0.01802 2.02155 A18 1.98826 0.00125 0.00000 0.04379 0.04516 2.03342 A19 2.07889 0.00017 0.00000 -0.01869 -0.02352 2.05537 A20 1.92300 -0.00030 0.00000 0.01197 0.01125 1.93424 A21 1.95776 0.00094 0.00000 0.04736 0.04883 2.00659 A22 1.83104 0.00006 0.00000 -0.01970 -0.01650 1.81455 A23 1.78207 -0.00142 0.00000 -0.04800 -0.04763 1.73444 A24 1.87581 0.00053 0.00000 0.02521 0.02333 1.89914 A25 2.00665 0.00115 0.00000 0.05524 0.05632 2.06297 A26 1.96482 -0.00094 0.00000 -0.02314 -0.02383 1.94099 A27 1.96260 0.00148 0.00000 0.04966 0.05178 2.01439 A28 1.89317 -0.00027 0.00000 -0.03585 -0.03587 1.85730 A29 1.75818 -0.00192 0.00000 -0.07687 -0.07878 1.67940 A30 1.86270 0.00038 0.00000 0.02423 0.02246 1.88516 D1 1.52158 0.00055 0.00000 0.07743 0.07625 1.59784 D2 -2.70942 0.00006 0.00000 0.06325 0.06145 -2.64797 D3 -0.88372 -0.00005 0.00000 0.02002 0.01754 -0.86619 D4 -2.61550 0.00189 0.00000 0.09398 0.09801 -2.51749 D5 -0.56331 0.00141 0.00000 0.07980 0.08320 -0.48011 D6 1.26238 0.00130 0.00000 0.03658 0.03929 1.30167 D7 -0.57636 0.00206 0.00000 0.09937 0.10008 -0.47628 D8 1.47582 0.00158 0.00000 0.08519 0.08528 1.56110 D9 -2.98167 0.00147 0.00000 0.04196 0.04136 -2.94030 D10 -1.17465 -0.00066 0.00000 0.02193 0.02351 -1.15114 D11 1.00525 -0.00088 0.00000 -0.00150 -0.00077 1.00447 D12 3.11005 0.00001 0.00000 0.04942 0.04954 -3.12360 D13 -2.47999 0.00215 0.00000 0.15723 0.15628 -2.32371 D14 -0.30009 0.00193 0.00000 0.13380 0.13200 -0.16810 D15 1.80471 0.00283 0.00000 0.18472 0.18231 1.98702 D16 0.56449 0.00194 0.00000 0.11809 0.11904 0.68353 D17 2.74439 0.00172 0.00000 0.09467 0.09476 2.83915 D18 -1.43399 0.00262 0.00000 0.14558 0.14507 -1.28893 D19 -0.74206 -0.00103 0.00000 -0.04555 -0.04215 -0.78421 D20 2.35351 -0.00046 0.00000 -0.02164 -0.02001 2.33350 D21 -2.93677 -0.00337 0.00000 -0.12957 -0.12745 -3.06422 D22 0.15880 -0.00279 0.00000 -0.10566 -0.10531 0.05349 D23 0.11088 -0.00083 0.00000 -0.08329 -0.08244 0.02844 D24 -3.07673 -0.00026 0.00000 -0.05938 -0.06031 -3.13704 D25 0.04099 -0.00077 0.00000 -0.03335 -0.03376 0.00723 D26 -3.12848 -0.00086 0.00000 -0.05416 -0.05623 3.09848 D27 -3.05584 -0.00132 0.00000 -0.05672 -0.05534 -3.11119 D28 0.05788 -0.00141 0.00000 -0.07753 -0.07781 -0.01994 D29 0.75850 0.00238 0.00000 0.17533 0.17150 0.93000 D30 2.87433 0.00233 0.00000 0.14430 0.14089 3.01522 D31 -1.31993 0.00340 0.00000 0.21530 0.21436 -1.10557 D32 -2.35540 0.00248 0.00000 0.19632 0.19446 -2.16095 D33 -0.23958 0.00243 0.00000 0.16529 0.16384 -0.07573 D34 1.84935 0.00350 0.00000 0.23629 0.23732 2.08667 D35 0.84582 -0.00109 0.00000 -0.08981 -0.09149 0.75433 D36 -1.37106 -0.00048 0.00000 -0.07126 -0.07144 -1.44250 D37 2.96001 0.00002 0.00000 -0.05245 -0.05452 2.90550 D38 -1.31561 -0.00084 0.00000 -0.07614 -0.07714 -1.39275 D39 2.75070 -0.00024 0.00000 -0.05759 -0.05708 2.69362 D40 0.79859 0.00027 0.00000 -0.03878 -0.04017 0.75842 D41 3.01244 -0.00091 0.00000 -0.07896 -0.08028 2.93216 D42 0.79556 -0.00030 0.00000 -0.06041 -0.06023 0.73533 D43 -1.15655 0.00020 0.00000 -0.04160 -0.04331 -1.19986 Item Value Threshold Converged? Maximum Force 0.006961 0.000450 NO RMS Force 0.001767 0.000300 NO Maximum Displacement 0.330091 0.001800 NO RMS Displacement 0.094699 0.001200 NO Predicted change in Energy=-9.652203D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.066931 -2.147488 -1.061138 2 6 0 -1.612868 0.649059 0.906930 3 6 0 -0.842679 1.242209 -0.023725 4 6 0 0.477092 0.906117 -0.406372 5 6 0 1.284754 -0.141351 0.102180 6 6 0 0.638243 -1.712137 0.098470 7 1 0 -1.014246 -2.631936 -0.900540 8 1 0 -2.635759 0.967924 1.047166 9 1 0 -1.276027 2.084670 -0.587734 10 1 0 2.220825 -0.236150 -0.482431 11 1 0 0.007139 -1.793050 1.005228 12 1 0 1.541221 -0.054591 1.174573 13 1 0 0.902730 1.499364 -1.219612 14 1 0 1.595692 -2.236790 0.298749 15 1 0 0.199628 -1.936933 -2.075290 16 1 0 -1.335700 -0.177727 1.539639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.752851 0.000000 3 C 3.628782 1.345785 0.000000 4 C 3.170045 2.481688 1.414628 0.000000 5 C 2.684204 3.109435 2.540878 1.417086 0.000000 6 C 1.425304 3.361005 3.306995 2.671346 1.698635 7 H 1.076051 3.793445 3.975832 3.871190 3.534666 8 H 4.555175 1.080577 2.106460 3.436049 4.182572 9 H 4.426871 2.099634 1.102560 2.120214 3.462477 10 H 3.036766 4.172664 3.432348 2.085944 1.107694 11 H 2.097851 2.932231 3.315679 3.082041 2.275062 12 H 3.459013 3.242690 2.966578 2.134178 1.106041 13 H 3.776889 3.401976 2.131368 1.092918 2.141267 14 H 2.149786 4.358081 4.260642 3.409740 2.127483 15 H 1.069529 4.343516 3.924572 3.308355 3.023738 16 H 3.500539 1.077366 2.168730 2.871914 2.989045 6 7 8 9 10 6 C 0.000000 7 H 2.138871 0.000000 8 H 4.336109 4.402483 0.000000 9 H 4.307093 4.734211 2.401852 0.000000 10 H 2.240659 4.047258 5.232196 4.198246 0.000000 11 H 1.107722 2.319247 3.822257 4.384148 3.088281 12 H 2.172746 4.180815 4.302201 3.952094 1.800135 13 H 3.481527 4.565550 4.235755 2.342826 2.300613 14 H 1.109992 2.899347 5.360550 5.263804 2.236871 15 H 2.228934 1.826624 5.121265 4.534719 3.084656 16 H 2.885798 3.475766 1.801443 3.106077 4.091583 11 12 13 14 15 11 H 0.000000 12 H 2.324721 0.000000 13 H 4.073326 2.924819 0.000000 14 H 1.794302 2.352026 4.092000 0.000000 15 H 3.089877 3.988068 3.610357 2.770373 0.000000 16 H 2.167506 2.902605 3.928953 3.791122 4.303458 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 -1.820887 0.872947 -0.721037 2 6 0 1.749121 1.032497 0.425035 3 6 0 1.671314 -0.049308 -0.371697 4 6 0 0.674445 -1.052937 -0.384174 5 6 0 -0.475837 -1.139589 0.438914 6 6 0 -1.508286 0.207872 0.500212 7 1 0 -1.749346 1.946617 -0.721846 8 1 0 2.534435 1.759671 0.276218 9 1 0 2.458143 -0.184448 -1.132141 10 1 0 -1.134823 -1.966509 0.108873 11 1 0 -1.065989 0.907928 1.235972 12 1 0 -0.269232 -1.257567 1.519064 13 1 0 0.786506 -1.825846 -1.148714 14 1 0 -2.357325 -0.313274 0.989722 15 1 0 -2.006894 0.402743 -1.663481 16 1 0 1.065304 1.301795 1.212810 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0820595 2.4704446 2.0621405 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 139.5600918462 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise1\product_minimisedTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999708 -0.000072 -0.011201 -0.021399 Ang= -2.77 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) = 0.161685874486 A.U. after 15 cycles NFock= 14 Conv=0.62D-08 -V/T= 1.0077 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 0.006568794 0.014874659 0.023528078 2 6 -0.005250667 -0.004206019 -0.001013310 3 6 -0.004737830 0.006173204 0.002874141 4 6 0.007698751 -0.006116892 -0.002060258 5 6 0.004621499 0.011667729 -0.002341201 6 6 -0.009655399 -0.017838217 -0.015336437 7 1 -0.004020333 0.004820699 -0.005054468 8 1 -0.000348932 -0.000425338 0.003048336 9 1 0.000040943 -0.000456709 0.000410248 10 1 0.001189187 -0.000805300 0.002297589 11 1 0.001979109 -0.000254385 0.000614016 12 1 -0.005088468 -0.003509073 0.000353945 13 1 -0.002398976 -0.004026172 -0.003787148 14 1 0.000694445 0.003215428 -0.004120691 15 1 0.005856245 -0.004762979 0.002287791 16 1 0.002851633 0.001649366 -0.001700630 ------------------------------------------------------------------- Cartesian Forces: Max 0.023528078 RMS 0.006627978 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022277055 RMS 0.003240287 Search for a saddle point. Step number 15 out of a maximum of 99 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 --- -0.04406 -0.01047 0.00099 0.00520 0.01118 Eigenvalues --- 0.01529 0.01681 0.01775 0.02076 0.02350 Eigenvalues --- 0.02595 0.02684 0.02900 0.03113 0.03566 Eigenvalues --- 0.03599 0.03998 0.04524 0.05246 0.05371 Eigenvalues --- 0.06113 0.07187 0.08049 0.08791 0.10533 Eigenvalues --- 0.10740 0.11360 0.12285 0.23642 0.23860 Eigenvalues --- 0.23982 0.24076 0.24119 0.24627 0.25132 Eigenvalues --- 0.26323 0.26734 0.27352 0.34057 0.35122 Eigenvalues --- 0.36884 0.69351 Eigenvectors required to have negative eigenvalues: R1 R12 D15 D13 D12 1 -0.78654 -0.44279 -0.14149 -0.12892 -0.11778 D10 D22 D31 D14 D21 1 -0.10521 -0.09635 -0.09494 -0.08561 -0.08518 RFO step: Lambda0=9.039257059D-05 Lambda=-2.36952784D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.605 Iteration 1 RMS(Cart)= 0.07877252 RMS(Int)= 0.00365369 Iteration 2 RMS(Cart)= 0.00388686 RMS(Int)= 0.00110006 Iteration 3 RMS(Cart)= 0.00000972 RMS(Int)= 0.00110002 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00110002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.09186 -0.00321 0.00000 -0.15122 -0.15037 6.94149 R2 2.69343 -0.02228 0.00000 -0.10068 -0.10062 2.59282 R3 2.03344 0.00061 0.00000 0.01142 0.01142 2.04486 R4 2.02112 -0.00165 0.00000 0.00706 0.00706 2.02818 R5 2.54317 0.00316 0.00000 0.02137 0.02059 2.56375 R6 2.04199 0.00060 0.00000 0.00166 0.00166 2.04366 R7 2.03593 -0.00153 0.00000 -0.00371 -0.00371 2.03222 R8 2.67326 0.00926 0.00000 0.03376 0.03264 2.70590 R9 2.08354 -0.00057 0.00000 -0.00447 -0.00447 2.07907 R10 2.67790 -0.00263 0.00000 -0.02653 -0.02713 2.65078 R11 2.06532 -0.00030 0.00000 -0.00108 -0.00108 2.06424 R12 3.20995 0.00240 0.00000 0.04934 0.04950 3.25946 R13 2.09324 -0.00014 0.00000 -0.00807 -0.00807 2.08517 R14 2.09012 -0.00111 0.00000 -0.01136 -0.01136 2.07876 R15 2.09329 -0.00061 0.00000 -0.00365 -0.00365 2.08964 R16 2.09758 -0.00166 0.00000 -0.00926 -0.00926 2.08832 A1 1.10351 0.00555 0.00000 0.05558 0.05588 1.15939 A2 1.46516 -0.00331 0.00000 -0.05589 -0.05652 1.40865 A3 2.04118 0.00032 0.00000 0.05202 0.05311 2.09429 A4 2.03941 0.00254 0.00000 0.05702 0.05813 2.09754 A5 2.19941 -0.00187 0.00000 -0.00584 -0.00912 2.19029 A6 2.03707 -0.00043 0.00000 -0.04800 -0.04623 1.99085 A7 1.29744 -0.00425 0.00000 -0.05916 -0.05865 1.23879 A8 2.31570 0.00358 0.00000 0.08096 0.08025 2.39595 A9 1.19194 0.00009 0.00000 -0.01757 -0.01820 1.17373 A10 2.09605 0.00123 0.00000 0.01158 0.01331 2.10936 A11 2.21071 -0.00203 0.00000 -0.03644 -0.03790 2.17281 A12 1.97553 0.00075 0.00000 0.02480 0.02457 2.00009 A13 2.23479 0.00187 0.00000 0.02148 0.01957 2.25435 A14 2.05510 -0.00118 0.00000 -0.00821 -0.00743 2.04766 A15 1.99309 -0.00072 0.00000 -0.01386 -0.01310 1.97999 A16 2.22720 0.00207 0.00000 0.00550 0.00394 2.23114 A17 2.02155 -0.00100 0.00000 -0.01226 -0.01152 2.01004 A18 2.03342 -0.00111 0.00000 0.00623 0.00697 2.04039 A19 2.05537 -0.00255 0.00000 -0.07215 -0.07269 1.98268 A20 1.93424 0.00203 0.00000 0.04304 0.04168 1.97592 A21 2.00659 0.00187 0.00000 0.04170 0.03842 2.04501 A22 1.81455 -0.00050 0.00000 0.00126 0.00276 1.81730 A23 1.73444 -0.00164 0.00000 -0.04083 -0.04039 1.69405 A24 1.89914 0.00037 0.00000 0.02024 0.01842 1.91757 A25 2.06297 -0.00298 0.00000 -0.07514 -0.07492 1.98805 A26 1.94099 0.00193 0.00000 0.05106 0.04903 1.99002 A27 2.01439 0.00030 0.00000 0.03701 0.03487 2.04926 A28 1.85730 -0.00011 0.00000 -0.01173 -0.01007 1.84723 A29 1.67940 0.00048 0.00000 -0.01571 -0.01511 1.66429 A30 1.88516 0.00027 0.00000 0.00685 0.00499 1.89015 D1 1.59784 0.00171 0.00000 0.06744 0.06931 1.66714 D2 -2.64797 0.00015 0.00000 0.04274 0.04316 -2.60481 D3 -0.86619 0.00051 0.00000 0.04483 0.04497 -0.82122 D4 -2.51749 0.00445 0.00000 0.14866 0.15013 -2.36736 D5 -0.48011 0.00288 0.00000 0.12397 0.12398 -0.35613 D6 1.30167 0.00325 0.00000 0.12606 0.12579 1.42746 D7 -0.47628 0.00230 0.00000 0.07279 0.07243 -0.40385 D8 1.56110 0.00073 0.00000 0.04810 0.04628 1.60738 D9 -2.94030 0.00110 0.00000 0.05019 0.04809 -2.89221 D10 -1.15114 -0.00109 0.00000 -0.00648 -0.00717 -1.15831 D11 1.00447 -0.00195 0.00000 -0.03860 -0.03999 0.96448 D12 -3.12360 0.00024 0.00000 0.04172 0.04231 -3.08129 D13 -2.32371 0.00110 0.00000 0.07026 0.06976 -2.25395 D14 -0.16810 0.00024 0.00000 0.03814 0.03694 -0.13115 D15 1.98702 0.00243 0.00000 0.11845 0.11924 2.10626 D16 0.68353 0.00335 0.00000 0.09622 0.09590 0.77943 D17 2.83915 0.00249 0.00000 0.06411 0.06308 2.90222 D18 -1.28893 0.00469 0.00000 0.14442 0.14538 -1.14355 D19 -0.78421 0.00322 0.00000 0.01971 0.01985 -0.76436 D20 2.33350 0.00160 0.00000 -0.01228 -0.01233 2.32117 D21 -3.06422 0.00112 0.00000 -0.04497 -0.04526 -3.10948 D22 0.05349 -0.00049 0.00000 -0.07696 -0.07744 -0.02395 D23 0.02844 0.00008 0.00000 -0.04599 -0.04500 -0.01656 D24 -3.13704 -0.00153 0.00000 -0.07798 -0.07718 3.06896 D25 0.00723 -0.00135 0.00000 -0.08760 -0.08746 -0.08023 D26 3.09848 -0.00227 0.00000 -0.10048 -0.10055 2.99792 D27 -3.11119 0.00023 0.00000 -0.05661 -0.05635 3.11565 D28 -0.01994 -0.00069 0.00000 -0.06949 -0.06944 -0.08938 D29 0.93000 0.00117 0.00000 0.08921 0.08863 1.01863 D30 3.01522 0.00029 0.00000 0.07319 0.07155 3.08677 D31 -1.10557 0.00390 0.00000 0.16773 0.16896 -0.93660 D32 -2.16095 0.00210 0.00000 0.10262 0.10237 -2.05857 D33 -0.07573 0.00122 0.00000 0.08660 0.08530 0.00956 D34 2.08667 0.00482 0.00000 0.18114 0.18271 2.26938 D35 0.75433 -0.00015 0.00000 -0.04419 -0.04518 0.70915 D36 -1.44250 -0.00044 0.00000 -0.04696 -0.04845 -1.49095 D37 2.90550 -0.00087 0.00000 -0.04597 -0.04631 2.85919 D38 -1.39275 -0.00076 0.00000 -0.05496 -0.05539 -1.44814 D39 2.69362 -0.00105 0.00000 -0.05774 -0.05866 2.63495 D40 0.75842 -0.00149 0.00000 -0.05675 -0.05652 0.70191 D41 2.93216 -0.00047 0.00000 -0.06320 -0.06236 2.86980 D42 0.73533 -0.00076 0.00000 -0.06598 -0.06563 0.66970 D43 -1.19986 -0.00119 0.00000 -0.06499 -0.06348 -1.26335 Item Value Threshold Converged? Maximum Force 0.022277 0.000450 NO RMS Force 0.003240 0.000300 NO Maximum Displacement 0.372850 0.001800 NO RMS Displacement 0.078804 0.001200 NO Predicted change in Energy=-1.334260D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.049439 -2.038062 -1.030999 2 6 0 -1.627493 0.634433 0.933816 3 6 0 -0.852919 1.192635 -0.030042 4 6 0 0.468761 0.834179 -0.448393 5 6 0 1.314181 -0.136413 0.109161 6 6 0 0.635496 -1.722097 0.115115 7 1 0 -1.054528 -2.434632 -0.972244 8 1 0 -2.628762 0.997985 1.120469 9 1 0 -1.293622 2.008048 -0.622760 10 1 0 2.264502 -0.252337 -0.439470 11 1 0 0.026262 -1.786168 1.035711 12 1 0 1.511762 -0.069817 1.189251 13 1 0 0.827959 1.347395 -1.343272 14 1 0 1.592989 -2.243456 0.295738 15 1 0 0.285912 -1.841946 -2.031488 16 1 0 -1.337944 -0.208556 1.535501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.673279 0.000000 3 C 3.476334 1.356678 0.000000 4 C 2.976194 2.518864 1.431903 0.000000 5 C 2.603015 3.150826 2.545991 1.402730 0.000000 6 C 1.372059 3.368178 3.275990 2.622954 1.724830 7 H 1.082093 3.657939 3.753060 3.644168 3.473043 8 H 4.527616 1.081457 2.124896 3.476033 4.225683 9 H 4.252723 2.102669 1.100196 2.124703 3.454715 10 H 2.982120 4.221362 3.460331 2.098877 1.103424 11 H 2.083380 2.933360 3.283605 3.043779 2.288869 12 H 3.352737 3.227404 2.944856 2.141714 1.100031 13 H 3.511219 3.423841 2.138662 1.092347 2.132525 14 H 2.121317 4.365878 4.230286 3.359978 2.133582 15 H 1.073266 4.311218 3.809384 3.114687 2.923792 16 H 3.405034 1.075404 2.156272 2.878769 3.012211 6 7 8 9 10 6 C 0.000000 7 H 2.132191 0.000000 8 H 4.366345 4.317468 0.000000 9 H 4.263794 4.462815 2.416956 0.000000 10 H 2.263055 4.007771 5.285901 4.219382 0.000000 11 H 1.105788 2.370759 3.848097 4.346113 3.088448 12 H 2.156766 4.104907 4.276549 3.933330 1.803514 13 H 3.403780 4.240891 4.259229 2.335959 2.332308 14 H 1.105093 2.941713 5.386121 5.220291 2.226211 15 H 2.178182 1.808329 5.147365 4.393392 2.996031 16 H 2.864048 3.365194 1.814994 3.094089 4.108533 11 12 13 14 15 11 H 0.000000 12 H 2.275114 0.000000 13 H 4.015159 2.981568 0.000000 14 H 1.792011 2.351525 4.020676 0.000000 15 H 3.078675 3.875089 3.307470 2.699192 0.000000 16 H 2.144694 2.874015 3.924214 3.777327 4.245972 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 -1.666947 0.891165 -0.745498 2 6 0 1.814801 0.953731 0.423472 3 6 0 1.632514 -0.135262 -0.364843 4 6 0 0.545103 -1.066687 -0.383036 5 6 0 -0.557929 -1.118569 0.481995 6 6 0 -1.494336 0.329887 0.494550 7 1 0 -1.448435 1.939125 -0.903480 8 1 0 2.682482 1.587653 0.301724 9 1 0 2.387759 -0.328886 -1.141082 10 1 0 -1.283413 -1.905897 0.214912 11 1 0 -1.005914 0.998680 1.227304 12 1 0 -0.348605 -1.153644 1.561356 13 1 0 0.560899 -1.783150 -1.207447 14 1 0 -2.379840 -0.123891 0.975382 15 1 0 -1.922790 0.357589 -1.640898 16 1 0 1.118625 1.286828 1.172390 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1207265 2.5453738 2.1416756 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 140.3270200696 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise1\product_minimisedTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999408 0.014841 0.002785 0.030923 Ang= 3.94 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) = 0.153710841992 A.U. after 15 cycles NFock= 14 Conv=0.65D-08 -V/T= 1.0073 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 -0.013351866 -0.005492339 -0.010469672 2 6 0.009326762 0.003039051 -0.013540982 3 6 -0.009085087 -0.001701709 0.009442558 4 6 0.003032527 0.000082071 0.003196673 5 6 0.005388172 0.028014294 -0.000246762 6 6 -0.000279828 -0.024291492 0.010971088 7 1 -0.002349404 0.007618347 -0.002514024 8 1 0.001469303 -0.001581950 0.001387808 9 1 0.000552912 0.001232766 0.001289586 10 1 0.000573869 -0.000416996 0.001518406 11 1 0.000881368 -0.000955330 0.001524300 12 1 -0.004034506 -0.002259075 0.001697652 13 1 -0.002683720 -0.003654883 -0.003020886 14 1 0.004154478 0.004568399 -0.002699799 15 1 0.005035206 -0.005714102 0.000513790 16 1 0.001369814 0.001512946 0.000950263 ------------------------------------------------------------------- Cartesian Forces: Max 0.028014294 RMS 0.007310876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020796151 RMS 0.003614350 Search for a saddle point. Step number 16 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04687 -0.01012 0.00146 0.00553 0.01108 Eigenvalues --- 0.01527 0.01637 0.01789 0.02092 0.02330 Eigenvalues --- 0.02591 0.02803 0.02900 0.03221 0.03491 Eigenvalues --- 0.03886 0.04198 0.04727 0.05231 0.05696 Eigenvalues --- 0.06074 0.07120 0.08545 0.08762 0.10554 Eigenvalues --- 0.10762 0.11401 0.12764 0.23820 0.23879 Eigenvalues --- 0.23991 0.24116 0.24262 0.24710 0.25137 Eigenvalues --- 0.26329 0.26742 0.27332 0.34857 0.36280 Eigenvalues --- 0.36904 0.68974 Eigenvectors required to have negative eigenvalues: R1 R12 D15 D31 D34 1 0.63524 0.48265 0.21324 0.19231 0.18912 D13 D12 D18 D29 D10 1 0.17590 0.14776 0.14445 0.11194 0.11042 RFO step: Lambda0=5.161476856D-03 Lambda=-2.05255003D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.384 Iteration 1 RMS(Cart)= 0.04379885 RMS(Int)= 0.00753354 Iteration 2 RMS(Cart)= 0.01065982 RMS(Int)= 0.00038447 Iteration 3 RMS(Cart)= 0.00001835 RMS(Int)= 0.00038430 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00038430 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.94149 0.00102 0.00000 -0.27407 -0.27390 6.66759 R2 2.59282 0.01454 0.00000 0.03366 0.03302 2.62584 R3 2.04486 -0.00075 0.00000 -0.00399 -0.00399 2.04087 R4 2.02818 0.00005 0.00000 0.00047 0.00047 2.02865 R5 2.56375 -0.01334 0.00000 -0.02550 -0.02523 2.53852 R6 2.04366 -0.00165 0.00000 0.00214 0.00214 2.04580 R7 2.03222 -0.00029 0.00000 0.00455 0.00455 2.03677 R8 2.70590 -0.00112 0.00000 -0.00976 -0.00936 2.69654 R9 2.07907 0.00000 0.00000 -0.00055 -0.00055 2.07852 R10 2.65078 -0.00348 0.00000 -0.00994 -0.00970 2.64108 R11 2.06424 -0.00012 0.00000 -0.00162 -0.00162 2.06262 R12 3.25946 0.02080 0.00000 0.02142 0.02086 3.28031 R13 2.08517 -0.00022 0.00000 -0.00428 -0.00428 2.08089 R14 2.07876 0.00081 0.00000 -0.00375 -0.00375 2.07501 R15 2.08964 0.00084 0.00000 -0.00283 -0.00283 2.08681 R16 2.08832 0.00100 0.00000 -0.00823 -0.00823 2.08009 A1 1.15939 -0.00323 0.00000 -0.00219 -0.00285 1.15654 A2 1.40865 0.00088 0.00000 -0.02432 -0.02375 1.38490 A3 2.09429 0.00208 0.00000 0.04290 0.04285 2.13715 A4 2.09754 -0.00016 0.00000 -0.00926 -0.00961 2.08793 A5 2.19029 0.00053 0.00000 -0.00160 -0.00152 2.18877 A6 1.99085 -0.00044 0.00000 0.01278 0.01285 2.00369 A7 1.23879 0.00631 0.00000 0.04345 0.04338 1.28216 A8 2.39595 -0.00315 0.00000 -0.00750 -0.00828 2.38766 A9 1.17373 -0.00110 0.00000 0.00427 0.00477 1.17851 A10 2.10936 -0.00329 0.00000 -0.01115 -0.01122 2.09814 A11 2.17281 0.00310 0.00000 0.02067 0.02001 2.19281 A12 2.00009 0.00026 0.00000 -0.00749 -0.00787 1.99222 A13 2.25435 -0.00091 0.00000 -0.03376 -0.03354 2.22081 A14 2.04766 0.00022 0.00000 0.01818 0.01803 2.06570 A15 1.97999 0.00072 0.00000 0.01564 0.01557 1.99556 A16 2.23114 -0.00162 0.00000 -0.03545 -0.03542 2.19572 A17 2.01004 0.00022 0.00000 0.01517 0.01489 2.02492 A18 2.04039 0.00136 0.00000 0.01867 0.01852 2.05892 A19 1.98268 0.00008 0.00000 -0.01884 -0.01855 1.96413 A20 1.97592 0.00090 0.00000 0.00356 0.00334 1.97926 A21 2.04501 0.00035 0.00000 0.01844 0.01803 2.06303 A22 1.81730 -0.00039 0.00000 0.00276 0.00308 1.82038 A23 1.69405 -0.00215 0.00000 -0.02021 -0.02056 1.67349 A24 1.91757 0.00072 0.00000 0.00909 0.00896 1.92653 A25 1.98805 0.00107 0.00000 0.00974 0.00997 1.99802 A26 1.99002 0.00036 0.00000 -0.01346 -0.01353 1.97649 A27 2.04926 0.00115 0.00000 0.02433 0.02433 2.07359 A28 1.84723 -0.00320 0.00000 -0.01270 -0.01312 1.83411 A29 1.66429 -0.00048 0.00000 -0.02550 -0.02535 1.63894 A30 1.89015 0.00053 0.00000 0.01359 0.01335 1.90351 D1 1.66714 -0.00033 0.00000 0.01495 0.01536 1.68250 D2 -2.60481 0.00093 0.00000 0.04244 0.04246 -2.56235 D3 -0.82122 0.00081 0.00000 0.03711 0.03724 -0.78397 D4 -2.36736 0.00067 0.00000 0.02164 0.02190 -2.34546 D5 -0.35613 0.00193 0.00000 0.04913 0.04900 -0.30713 D6 1.42746 0.00182 0.00000 0.04380 0.04379 1.47125 D7 -0.40385 0.00078 0.00000 0.02553 0.02576 -0.37810 D8 1.60738 0.00204 0.00000 0.05302 0.05285 1.66023 D9 -2.89221 0.00193 0.00000 0.04769 0.04764 -2.84457 D10 -1.15831 0.00408 0.00000 -0.00616 -0.00528 -1.16359 D11 0.96448 0.00090 0.00000 -0.02630 -0.02581 0.93867 D12 -3.08129 0.00318 0.00000 0.00407 0.00450 -3.07679 D13 -2.25395 0.00557 0.00000 0.02251 0.02290 -2.23104 D14 -0.13115 0.00238 0.00000 0.00237 0.00237 -0.12878 D15 2.10626 0.00466 0.00000 0.03274 0.03269 2.13895 D16 0.77943 0.00464 0.00000 0.04619 0.04648 0.82591 D17 2.90222 0.00145 0.00000 0.02605 0.02595 2.92817 D18 -1.14355 0.00373 0.00000 0.05642 0.05626 -1.08729 D19 -0.76436 -0.00269 0.00000 -0.03144 -0.03249 -0.79685 D20 2.32117 -0.00193 0.00000 -0.02926 -0.03031 2.29086 D21 -3.10948 -0.00182 0.00000 -0.04319 -0.04355 3.13016 D22 -0.02395 -0.00106 0.00000 -0.04102 -0.04138 -0.06533 D23 -0.01656 0.00025 0.00000 0.01025 0.01008 -0.00649 D24 3.06896 0.00101 0.00000 0.01242 0.01225 3.08121 D25 -0.08023 -0.00173 0.00000 0.00171 0.00074 -0.07950 D26 2.99792 -0.00241 0.00000 -0.02883 -0.02952 2.96840 D27 3.11565 -0.00246 0.00000 -0.00054 -0.00151 3.11414 D28 -0.08938 -0.00313 0.00000 -0.03108 -0.03177 -0.12114 D29 1.01863 -0.00011 0.00000 -0.00813 -0.00880 1.00983 D30 3.08677 0.00009 0.00000 -0.01557 -0.01573 3.07104 D31 -0.93660 0.00242 0.00000 0.01965 0.01970 -0.91690 D32 -2.05857 0.00062 0.00000 0.02301 0.02215 -2.03643 D33 0.00956 0.00081 0.00000 0.01558 0.01522 0.02479 D34 2.26938 0.00314 0.00000 0.05080 0.05065 2.32003 D35 0.70915 -0.00094 0.00000 -0.04280 -0.04284 0.66630 D36 -1.49095 0.00028 0.00000 -0.02248 -0.02229 -1.51324 D37 2.85919 0.00055 0.00000 -0.02560 -0.02557 2.83362 D38 -1.44814 -0.00183 0.00000 -0.03798 -0.03820 -1.48634 D39 2.63495 -0.00060 0.00000 -0.01766 -0.01764 2.61731 D40 0.70191 -0.00034 0.00000 -0.02078 -0.02093 0.68098 D41 2.86980 -0.00180 0.00000 -0.04171 -0.04175 2.82804 D42 0.66970 -0.00057 0.00000 -0.02139 -0.02120 0.64850 D43 -1.26335 -0.00031 0.00000 -0.02451 -0.02448 -1.28783 Item Value Threshold Converged? Maximum Force 0.020796 0.000450 NO RMS Force 0.003614 0.000300 NO Maximum Displacement 0.176570 0.001800 NO RMS Displacement 0.052337 0.001200 NO Predicted change in Energy=-4.526562D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.099692 -2.003453 -1.028581 2 6 0 -1.567437 0.563677 0.896188 3 6 0 -0.839742 1.168917 -0.057054 4 6 0 0.490724 0.848896 -0.461563 5 6 0 1.317554 -0.109148 0.131554 6 6 0 0.609933 -1.694225 0.125375 7 1 0 -1.113547 -2.367276 -0.950546 8 1 0 -2.569098 0.908992 1.118529 9 1 0 -1.309532 1.974357 -0.640457 10 1 0 2.279602 -0.238740 -0.388272 11 1 0 -0.006315 -1.737452 1.040705 12 1 0 1.473217 -0.059600 1.217383 13 1 0 0.848863 1.345196 -1.365318 14 1 0 1.567259 -2.204411 0.312079 15 1 0 0.245834 -1.844845 -2.032519 16 1 0 -1.244507 -0.269692 1.498590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.528338 0.000000 3 C 3.399333 1.343327 0.000000 4 C 2.967489 2.482109 1.426948 0.000000 5 C 2.634936 3.059498 2.514548 1.397599 0.000000 6 C 1.389534 3.230049 3.214408 2.612694 1.735867 7 H 1.079981 3.493842 3.657589 3.627196 3.490033 8 H 4.380683 1.082591 2.107185 3.444243 4.137244 9 H 4.175802 2.101859 1.099907 2.130631 3.440723 10 H 3.030717 4.134419 3.438243 2.094853 1.101159 11 H 2.088401 2.784454 3.216622 3.032004 2.287041 12 H 3.361095 3.120451 2.912598 2.146978 1.098048 13 H 3.496655 3.400542 2.143365 1.091490 2.139022 14 H 2.148600 4.222536 4.160440 3.328684 2.117798 15 H 1.073515 4.203124 3.763468 3.127956 2.973960 16 H 3.271562 1.077811 2.157188 2.846834 2.908387 6 7 8 9 10 6 C 0.000000 7 H 2.140323 0.000000 8 H 4.227213 4.139280 0.000000 9 H 4.210622 4.357103 2.411543 0.000000 10 H 2.273778 4.044784 5.205539 4.224130 0.000000 11 H 1.104291 2.363836 3.684777 4.278108 3.084401 12 H 2.147030 4.088597 4.157914 3.915640 1.805679 13 H 3.393720 4.219661 4.247614 2.362188 2.347443 14 H 1.100737 2.967737 5.239570 5.161914 2.204946 15 H 2.193572 1.814254 5.043467 4.352390 3.069093 16 H 2.711819 3.227271 1.813363 3.100888 3.997568 11 12 13 14 15 11 H 0.000000 12 H 2.243973 0.000000 13 H 4.002873 3.005597 0.000000 14 H 1.795851 2.329943 3.991174 0.000000 15 H 3.085419 3.905820 3.314387 2.715252 0.000000 16 H 1.974107 2.740299 3.897696 3.613443 4.143785 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 -1.621505 0.901084 -0.749901 2 6 0 1.695814 0.966439 0.450221 3 6 0 1.606638 -0.093900 -0.369691 4 6 0 0.568296 -1.071986 -0.406744 5 6 0 -0.512516 -1.150907 0.475810 6 6 0 -1.464547 0.300495 0.493265 7 1 0 -1.386184 1.948190 -0.870533 8 1 0 2.545187 1.634632 0.386304 9 1 0 2.380599 -0.225058 -1.140130 10 1 0 -1.231019 -1.944394 0.217580 11 1 0 -0.975634 0.956026 1.235358 12 1 0 -0.302744 -1.160898 1.553588 13 1 0 0.589318 -1.760787 -1.253185 14 1 0 -2.334203 -0.185929 0.960931 15 1 0 -1.896610 0.394121 -1.655296 16 1 0 0.978215 1.236745 1.207625 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0200696 2.6820393 2.2329715 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 141.0723652251 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise1\product_minimisedTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999898 -0.010177 0.004023 -0.009226 Ang= -1.64 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) = 0.151275482302 A.U. after 14 cycles NFock= 13 Conv=0.46D-08 -V/T= 1.0072 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 -0.000272924 -0.001813629 0.006924280 2 6 -0.003419617 0.000933884 0.000989343 3 6 -0.003475436 0.005354762 -0.000009262 4 6 0.005930880 0.000182182 -0.000153005 5 6 0.008262245 0.026525281 -0.001701316 6 6 -0.011493934 -0.029410376 -0.006217621 7 1 -0.002180965 0.007687237 -0.002800484 8 1 -0.000088265 -0.003201679 0.001092601 9 1 0.000599466 0.001150767 0.001312843 10 1 0.001545646 -0.000724229 0.001605361 11 1 0.000910627 -0.001269179 0.002006930 12 1 -0.003387381 -0.000834097 0.001876224 13 1 -0.001928880 -0.003290410 -0.002263984 14 1 0.003440841 0.002304185 -0.004161079 15 1 0.004239282 -0.005082402 0.001913506 16 1 0.001318416 0.001487701 -0.000414337 ------------------------------------------------------------------- Cartesian Forces: Max 0.029410376 RMS 0.006725654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024116965 RMS 0.003104494 Search for a saddle point. Step number 17 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04153 -0.00538 0.00332 0.00654 0.01114 Eigenvalues --- 0.01530 0.01678 0.01800 0.02090 0.02353 Eigenvalues --- 0.02605 0.02840 0.02903 0.03247 0.03650 Eigenvalues --- 0.04018 0.04169 0.04748 0.05360 0.05813 Eigenvalues --- 0.06104 0.07092 0.08689 0.08897 0.10553 Eigenvalues --- 0.10812 0.11378 0.12856 0.23848 0.23899 Eigenvalues --- 0.23998 0.24116 0.24315 0.25093 0.25166 Eigenvalues --- 0.26362 0.26793 0.27326 0.34839 0.36950 Eigenvalues --- 0.39053 0.69399 Eigenvectors required to have negative eigenvalues: R12 R1 D34 D15 D31 1 0.50137 0.36767 0.26752 0.26749 0.23683 D18 D13 D12 D16 D32 1 0.22167 0.21062 0.16622 0.16480 0.15054 RFO step: Lambda0=9.093667554D-03 Lambda=-9.92152270D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.382 Iteration 1 RMS(Cart)= 0.03968251 RMS(Int)= 0.00869186 Iteration 2 RMS(Cart)= 0.01205483 RMS(Int)= 0.00027662 Iteration 3 RMS(Cart)= 0.00002300 RMS(Int)= 0.00027619 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00027619 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.66759 0.00375 0.00000 -0.28611 -0.28645 6.38114 R2 2.62584 -0.00717 0.00000 -0.01961 -0.01927 2.60657 R3 2.04087 -0.00074 0.00000 -0.00202 -0.00202 2.03884 R4 2.02865 -0.00118 0.00000 0.00064 0.00064 2.02929 R5 2.53852 0.00343 0.00000 0.02603 0.02628 2.56480 R6 2.04580 -0.00072 0.00000 -0.00261 -0.00261 2.04319 R7 2.03677 -0.00099 0.00000 -0.00102 -0.00102 2.03575 R8 2.69654 0.00482 0.00000 -0.00645 -0.00626 2.69028 R9 2.07852 -0.00011 0.00000 -0.00379 -0.00379 2.07474 R10 2.64108 -0.00079 0.00000 0.01129 0.01124 2.65232 R11 2.06262 -0.00025 0.00000 -0.00158 -0.00158 2.06103 R12 3.28031 0.02412 0.00000 -0.00988 -0.00979 3.27052 R13 2.08089 0.00068 0.00000 0.00087 0.00087 2.08176 R14 2.07501 0.00134 0.00000 0.00230 0.00230 2.07731 R15 2.08681 0.00121 0.00000 0.00381 0.00381 2.09061 R16 2.08009 0.00122 0.00000 0.00208 0.00208 2.08218 A1 1.15654 0.00184 0.00000 0.04568 0.04608 1.20262 A2 1.38490 -0.00211 0.00000 -0.02559 -0.02567 1.35923 A3 2.13715 0.00074 0.00000 -0.00560 -0.00561 2.13154 A4 2.08793 0.00114 0.00000 0.01124 0.01148 2.09941 A5 2.18877 -0.00129 0.00000 -0.01800 -0.01821 2.17056 A6 2.00369 0.00014 0.00000 0.00792 0.00778 2.01147 A7 1.28216 0.00319 0.00000 0.03564 0.03593 1.31810 A8 2.38766 -0.00184 0.00000 -0.02529 -0.02539 2.36227 A9 1.17851 -0.00161 0.00000 -0.00870 -0.00793 1.17058 A10 2.09814 -0.00124 0.00000 0.00534 0.00578 2.10392 A11 2.19281 0.00092 0.00000 -0.01639 -0.01704 2.17577 A12 1.99222 0.00032 0.00000 0.01090 0.01048 2.00270 A13 2.22081 0.00004 0.00000 -0.00908 -0.00903 2.21178 A14 2.06570 -0.00015 0.00000 -0.00056 -0.00061 2.06509 A15 1.99556 0.00008 0.00000 0.00910 0.00902 2.00459 A16 2.19572 -0.00004 0.00000 -0.00090 -0.00124 2.19448 A17 2.02492 -0.00022 0.00000 0.00373 0.00377 2.02870 A18 2.05892 0.00015 0.00000 -0.00479 -0.00477 2.05415 A19 1.96413 -0.00074 0.00000 -0.00062 -0.00064 1.96349 A20 1.97926 0.00084 0.00000 -0.00659 -0.00645 1.97282 A21 2.06303 0.00025 0.00000 -0.00427 -0.00449 2.05854 A22 1.82038 0.00019 0.00000 0.01746 0.01740 1.83779 A23 1.67349 -0.00125 0.00000 0.00196 0.00203 1.67552 A24 1.92653 0.00033 0.00000 -0.00335 -0.00344 1.92308 A25 1.99802 -0.00026 0.00000 -0.00800 -0.00724 1.99078 A26 1.97649 0.00064 0.00000 -0.00437 -0.00435 1.97214 A27 2.07359 -0.00014 0.00000 0.00334 0.00305 2.07664 A28 1.83411 -0.00182 0.00000 0.00534 0.00481 1.83892 A29 1.63894 0.00071 0.00000 0.00800 0.00793 1.64687 A30 1.90351 0.00061 0.00000 -0.00213 -0.00207 1.90143 D1 1.68250 -0.00025 0.00000 -0.03191 -0.03139 1.65111 D2 -2.56235 0.00087 0.00000 0.00796 0.00800 -2.55435 D3 -0.78397 0.00009 0.00000 0.02034 0.02069 -0.76328 D4 -2.34546 0.00158 0.00000 -0.02692 -0.02684 -2.37230 D5 -0.30713 0.00270 0.00000 0.01294 0.01255 -0.29458 D6 1.47125 0.00192 0.00000 0.02532 0.02524 1.49649 D7 -0.37810 0.00051 0.00000 -0.03349 -0.03330 -0.41139 D8 1.66023 0.00163 0.00000 0.00637 0.00609 1.66632 D9 -2.84457 0.00085 0.00000 0.01875 0.01878 -2.82579 D10 -1.16359 0.00191 0.00000 -0.01211 -0.01156 -1.17515 D11 0.93867 -0.00024 0.00000 -0.01449 -0.01400 0.92467 D12 -3.07679 0.00125 0.00000 -0.01904 -0.01874 -3.09553 D13 -2.23104 0.00416 0.00000 -0.00759 -0.00744 -2.23849 D14 -0.12878 0.00202 0.00000 -0.00997 -0.00988 -0.13867 D15 2.13895 0.00351 0.00000 -0.01452 -0.01462 2.12432 D16 0.82591 0.00411 0.00000 0.01053 0.01064 0.83654 D17 2.92817 0.00196 0.00000 0.00815 0.00820 2.93637 D18 -1.08729 0.00345 0.00000 0.00360 0.00346 -1.08383 D19 -0.79685 0.00045 0.00000 -0.00668 -0.00580 -0.80265 D20 2.29086 -0.00016 0.00000 -0.01948 -0.01865 2.27220 D21 3.13016 0.00113 0.00000 0.00323 0.00315 3.13331 D22 -0.06533 0.00052 0.00000 -0.00956 -0.00970 -0.07502 D23 -0.00649 0.00088 0.00000 0.04372 0.04341 0.03692 D24 3.08121 0.00027 0.00000 0.03093 0.03056 3.11178 D25 -0.07950 -0.00133 0.00000 0.00913 0.00922 -0.07028 D26 2.96840 -0.00269 0.00000 -0.01646 -0.01644 2.95196 D27 3.11414 -0.00073 0.00000 0.02172 0.02192 3.13606 D28 -0.12114 -0.00210 0.00000 -0.00387 -0.00374 -0.12488 D29 1.00983 -0.00106 0.00000 -0.06850 -0.06842 0.94141 D30 3.07104 -0.00075 0.00000 -0.05093 -0.05085 3.02019 D31 -0.91690 0.00095 0.00000 -0.06786 -0.06773 -0.98463 D32 -2.03643 0.00035 0.00000 -0.04288 -0.04284 -2.07927 D33 0.02479 0.00066 0.00000 -0.02531 -0.02527 -0.00048 D34 2.32003 0.00236 0.00000 -0.04223 -0.04215 2.27788 D35 0.66630 -0.00095 0.00000 -0.02111 -0.02074 0.64556 D36 -1.51324 -0.00025 0.00000 -0.01435 -0.01410 -1.52733 D37 2.83362 -0.00079 0.00000 -0.01557 -0.01532 2.81829 D38 -1.48634 -0.00168 0.00000 -0.02427 -0.02410 -1.51044 D39 2.61731 -0.00098 0.00000 -0.01751 -0.01746 2.59985 D40 0.68098 -0.00152 0.00000 -0.01873 -0.01868 0.66229 D41 2.82804 -0.00167 0.00000 -0.02518 -0.02503 2.80301 D42 0.64850 -0.00097 0.00000 -0.01842 -0.01839 0.63012 D43 -1.28783 -0.00151 0.00000 -0.01964 -0.01961 -1.30744 Item Value Threshold Converged? Maximum Force 0.024117 0.000450 NO RMS Force 0.003104 0.000300 NO Maximum Displacement 0.183734 0.001800 NO RMS Displacement 0.049298 0.001200 NO Predicted change in Energy= 3.683647D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.147459 -1.955192 -0.982815 2 6 0 -1.570070 0.499890 0.847822 3 6 0 -0.827428 1.155357 -0.080039 4 6 0 0.514515 0.864993 -0.456352 5 6 0 1.337244 -0.110033 0.128780 6 6 0 0.601638 -1.676557 0.141367 7 1 0 -1.163828 -2.304190 -0.886694 8 1 0 -2.583117 0.811764 1.061096 9 1 0 -1.304350 1.959566 -0.655525 10 1 0 2.293453 -0.242214 -0.402031 11 1 0 0.010021 -1.715042 1.075401 12 1 0 1.509727 -0.055362 1.213054 13 1 0 0.887765 1.376770 -1.344209 14 1 0 1.551053 -2.213648 0.296913 15 1 0 0.188487 -1.794934 -1.990097 16 1 0 -1.214535 -0.319978 1.449422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.376756 0.000000 3 C 3.309513 1.357232 0.000000 4 C 2.944286 2.485893 1.423634 0.000000 5 C 2.616218 3.056387 2.516073 1.403545 0.000000 6 C 1.379336 3.154729 3.179778 2.612344 1.730686 7 H 1.078909 3.322114 3.568238 3.611891 3.478631 8 H 4.214979 1.081210 2.121953 3.449754 4.133782 9 H 4.095221 2.112182 1.097903 2.132142 3.446214 10 H 3.038035 4.127913 3.434645 2.096063 1.101621 11 H 2.078155 2.730275 3.205550 3.042592 2.287721 12 H 3.343271 3.150690 2.932614 2.150446 1.099268 13 H 3.507743 3.408060 2.142204 1.090652 2.140633 14 H 2.142300 4.172313 4.141190 3.334644 2.121127 15 H 1.073852 4.051237 3.658499 3.087698 2.940777 16 H 3.119030 1.077270 2.160026 2.832974 2.880928 6 7 8 9 10 6 C 0.000000 7 H 2.137218 0.000000 8 H 4.144913 3.939218 0.000000 9 H 4.182011 4.272329 2.428884 0.000000 10 H 2.283608 4.054558 5.199283 4.225669 0.000000 11 H 1.106305 2.361109 3.620679 4.269241 3.092910 12 H 2.145091 4.076036 4.186451 3.933262 1.804894 13 H 3.407582 4.238846 4.260486 2.370507 2.341958 14 H 1.101840 2.963057 5.179619 5.145501 2.219512 15 H 2.174361 1.818130 4.877134 4.255104 3.060028 16 H 2.617212 3.065470 1.817871 3.104060 3.967355 11 12 13 14 15 11 H 0.000000 12 H 2.241117 0.000000 13 H 4.022965 2.996237 0.000000 14 H 1.797062 2.345041 4.003040 0.000000 15 H 3.071728 3.877107 3.311474 2.694869 0.000000 16 H 1.893576 2.747270 3.886257 3.544395 3.996780 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 -1.519706 0.935630 -0.759235 2 6 0 1.627083 0.983247 0.464665 3 6 0 1.593192 -0.107745 -0.341974 4 6 0 0.574162 -1.100798 -0.388434 5 6 0 -0.545343 -1.166633 0.455551 6 6 0 -1.454138 0.306204 0.466364 7 1 0 -1.256938 1.978081 -0.850315 8 1 0 2.458751 1.672807 0.421652 9 1 0 2.392202 -0.231359 -1.084735 10 1 0 -1.262704 -1.948625 0.159830 11 1 0 -0.987441 0.932821 1.249599 12 1 0 -0.371278 -1.202220 1.540367 13 1 0 0.622852 -1.802976 -1.221559 14 1 0 -2.364346 -0.160039 0.876473 15 1 0 -1.766549 0.443238 -1.681069 16 1 0 0.883950 1.218838 1.208144 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9253316 2.8153693 2.2847563 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 141.5561521988 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise1\product_minimisedTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999913 -0.002489 0.012414 0.003739 Ang= -1.51 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) = 0.152267071864 A.U. after 14 cycles NFock= 13 Conv=0.54D-08 -V/T= 1.0073 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 -0.005570173 -0.005251976 -0.003696902 2 6 0.006031317 0.009107995 -0.007683847 3 6 -0.010601763 -0.002113749 0.009426709 4 6 0.005804763 -0.001173783 0.000479802 5 6 0.006406927 0.025956573 -0.001362594 6 6 -0.004249079 -0.024317904 0.004878748 7 1 -0.002639870 0.007531823 -0.002731634 8 1 0.000328584 -0.003403790 -0.000003802 9 1 0.000326976 0.001047534 0.001315492 10 1 0.001240442 -0.001020902 0.001813472 11 1 0.001565056 -0.001178751 0.002571307 12 1 -0.003380811 -0.000704164 0.001394156 13 1 -0.001664371 -0.002609998 -0.002225429 14 1 0.003423917 0.002295731 -0.003985095 15 1 0.002803026 -0.004927390 0.000351304 16 1 0.000175060 0.000762750 -0.000541686 ------------------------------------------------------------------- Cartesian Forces: Max 0.025956573 RMS 0.006516167 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021166929 RMS 0.003099662 Search for a saddle point. Step number 18 out of a maximum of 99 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 --- -0.03411 -0.00484 0.00429 0.00717 0.01136 Eigenvalues --- 0.01539 0.01702 0.01817 0.02103 0.02373 Eigenvalues --- 0.02622 0.02843 0.02908 0.03254 0.03725 Eigenvalues --- 0.04094 0.04206 0.04810 0.05440 0.05828 Eigenvalues --- 0.06175 0.07096 0.08798 0.09146 0.10535 Eigenvalues --- 0.10863 0.11386 0.12803 0.23857 0.23906 Eigenvalues --- 0.24003 0.24117 0.24339 0.25139 0.25246 Eigenvalues --- 0.26362 0.26807 0.27335 0.34938 0.36995 Eigenvalues --- 0.40940 0.69680 Eigenvectors required to have negative eigenvalues: R12 D15 D34 D18 D13 1 -0.50086 -0.29131 -0.27228 -0.25844 -0.22274 D31 D16 D12 D5 D32 1 -0.21482 -0.18987 -0.17447 -0.14595 -0.14348 RFO step: Lambda0=9.125865342D-03 Lambda=-6.07302891D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.450 Iteration 1 RMS(Cart)= 0.05291255 RMS(Int)= 0.00620018 Iteration 2 RMS(Cart)= 0.00868125 RMS(Int)= 0.00042068 Iteration 3 RMS(Cart)= 0.00001231 RMS(Int)= 0.00042060 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00042060 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.38114 0.00356 0.00000 -0.25954 -0.26000 6.12115 R2 2.60657 0.00668 0.00000 0.04046 0.04094 2.64750 R3 2.03884 -0.00019 0.00000 -0.00429 -0.00429 2.03455 R4 2.02929 -0.00019 0.00000 -0.00040 -0.00040 2.02889 R5 2.56480 -0.01053 0.00000 -0.02940 -0.02888 2.53591 R6 2.04319 -0.00129 0.00000 -0.00110 -0.00110 2.04209 R7 2.03575 -0.00083 0.00000 0.00062 0.00062 2.03636 R8 2.69028 0.00447 0.00000 -0.00741 -0.00710 2.68317 R9 2.07474 -0.00006 0.00000 0.00265 0.00265 2.07739 R10 2.65232 -0.00202 0.00000 0.01560 0.01543 2.66775 R11 2.06103 0.00002 0.00000 0.00107 0.00107 2.06210 R12 3.27052 0.02117 0.00000 -0.05017 -0.05021 3.22031 R13 2.08176 0.00033 0.00000 0.00450 0.00450 2.08626 R14 2.07731 0.00081 0.00000 0.00429 0.00429 2.08161 R15 2.09061 0.00137 0.00000 0.00366 0.00366 2.09427 R16 2.08218 0.00127 0.00000 0.00337 0.00337 2.08555 A1 1.20262 0.00026 0.00000 0.05577 0.05600 1.25862 A2 1.35923 -0.00071 0.00000 -0.00025 0.00000 1.35923 A3 2.13154 0.00042 0.00000 -0.03611 -0.03660 2.09494 A4 2.09941 0.00091 0.00000 0.01851 0.01794 2.11735 A5 2.17056 -0.00038 0.00000 -0.02059 -0.02001 2.15055 A6 2.01147 -0.00057 0.00000 0.00338 0.00314 2.01461 A7 1.31810 0.00431 0.00000 0.03830 0.03865 1.35674 A8 2.36227 -0.00344 0.00000 -0.07083 -0.07069 2.29158 A9 1.17058 -0.00141 0.00000 0.00558 0.00550 1.17607 A10 2.10392 -0.00160 0.00000 0.00730 0.00836 2.11228 A11 2.17577 0.00169 0.00000 0.00316 0.00240 2.17817 A12 2.00270 -0.00006 0.00000 -0.01010 -0.01044 1.99226 A13 2.21178 0.00082 0.00000 -0.00133 -0.00123 2.21055 A14 2.06509 -0.00076 0.00000 0.00268 0.00261 2.06770 A15 2.00459 -0.00007 0.00000 -0.00217 -0.00231 2.00227 A16 2.19448 -0.00003 0.00000 0.01257 0.01198 2.20646 A17 2.02870 -0.00042 0.00000 -0.00275 -0.00243 2.02627 A18 2.05415 0.00037 0.00000 -0.01013 -0.00988 2.04427 A19 1.96349 -0.00070 0.00000 0.01212 0.01112 1.97461 A20 1.97282 0.00117 0.00000 -0.01129 -0.01114 1.96168 A21 2.05854 0.00006 0.00000 -0.01559 -0.01597 2.04257 A22 1.83779 -0.00002 0.00000 0.01793 0.01822 1.85601 A23 1.67552 -0.00125 0.00000 0.01935 0.01986 1.69538 A24 1.92308 0.00032 0.00000 -0.01321 -0.01382 1.90926 A25 1.99078 -0.00077 0.00000 -0.00978 -0.00921 1.98158 A26 1.97214 0.00149 0.00000 -0.00502 -0.00501 1.96713 A27 2.07664 -0.00018 0.00000 -0.02629 -0.02672 2.04992 A28 1.83892 -0.00272 0.00000 0.01099 0.01036 1.84928 A29 1.64687 0.00154 0.00000 0.04437 0.04466 1.69153 A30 1.90143 0.00020 0.00000 -0.00344 -0.00412 1.89732 D1 1.65111 -0.00033 0.00000 -0.04991 -0.04948 1.60163 D2 -2.55435 0.00081 0.00000 -0.01937 -0.01995 -2.57430 D3 -0.76328 0.00010 0.00000 -0.01398 -0.01438 -0.77766 D4 -2.37230 0.00111 0.00000 -0.06028 -0.05958 -2.43189 D5 -0.29458 0.00225 0.00000 -0.02974 -0.03005 -0.32464 D6 1.49649 0.00154 0.00000 -0.02435 -0.02448 1.47200 D7 -0.41139 0.00003 0.00000 -0.05737 -0.05653 -0.46792 D8 1.66632 0.00117 0.00000 -0.02683 -0.02700 1.63933 D9 -2.82579 0.00046 0.00000 -0.02144 -0.02143 -2.84722 D10 -1.17515 0.00374 0.00000 0.00418 0.00522 -1.16993 D11 0.92467 0.00068 0.00000 0.00758 0.00826 0.93293 D12 -3.09553 0.00240 0.00000 -0.02962 -0.02885 -3.12438 D13 -2.23849 0.00520 0.00000 -0.03053 -0.03029 -2.26878 D14 -0.13867 0.00214 0.00000 -0.02713 -0.02725 -0.16592 D15 2.12432 0.00386 0.00000 -0.06432 -0.06437 2.05996 D16 0.83654 0.00445 0.00000 -0.00557 -0.00523 0.83132 D17 2.93637 0.00139 0.00000 -0.00217 -0.00219 2.93418 D18 -1.08383 0.00311 0.00000 -0.03936 -0.03930 -1.12314 D19 -0.80265 -0.00105 0.00000 -0.00400 -0.00294 -0.80559 D20 2.27220 -0.00128 0.00000 -0.01988 -0.01899 2.25322 D21 3.13331 0.00089 0.00000 0.05612 0.05614 -3.09373 D22 -0.07502 0.00067 0.00000 0.04024 0.04010 -0.03492 D23 0.03692 0.00012 0.00000 0.04607 0.04630 0.08322 D24 3.11178 -0.00010 0.00000 0.03019 0.03026 -3.14115 D25 -0.07028 -0.00185 0.00000 0.01622 0.01661 -0.05367 D26 2.95196 -0.00258 0.00000 0.01232 0.01253 2.96449 D27 3.13606 -0.00161 0.00000 0.03146 0.03198 -3.11515 D28 -0.12488 -0.00234 0.00000 0.02756 0.02789 -0.09699 D29 0.94141 -0.00089 0.00000 -0.08194 -0.08201 0.85940 D30 3.02019 -0.00058 0.00000 -0.05799 -0.05827 2.96192 D31 -0.98463 0.00120 0.00000 -0.10585 -0.10546 -1.09009 D32 -2.07927 -0.00010 0.00000 -0.07847 -0.07836 -2.15763 D33 -0.00048 0.00020 0.00000 -0.05452 -0.05463 -0.05511 D34 2.27788 0.00199 0.00000 -0.10238 -0.10181 2.17606 D35 0.64556 -0.00074 0.00000 -0.01947 -0.01915 0.62642 D36 -1.52733 -0.00015 0.00000 -0.01487 -0.01442 -1.54176 D37 2.81829 -0.00035 0.00000 -0.02766 -0.02746 2.79083 D38 -1.51044 -0.00176 0.00000 -0.02495 -0.02479 -1.53523 D39 2.59985 -0.00116 0.00000 -0.02035 -0.02006 2.57979 D40 0.66229 -0.00136 0.00000 -0.03313 -0.03311 0.62919 D41 2.80301 -0.00166 0.00000 -0.02163 -0.02154 2.78148 D42 0.63012 -0.00107 0.00000 -0.01704 -0.01681 0.61331 D43 -1.30744 -0.00127 0.00000 -0.02982 -0.02985 -1.33729 Item Value Threshold Converged? Maximum Force 0.021167 0.000450 NO RMS Force 0.003100 0.000300 NO Maximum Displacement 0.209658 0.001800 NO RMS Displacement 0.057538 0.001200 NO Predicted change in Energy= 1.291496D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.203822 -1.913659 -0.937865 2 6 0 -1.574101 0.460315 0.788057 3 6 0 -0.821508 1.143032 -0.088485 4 6 0 0.529650 0.876324 -0.433859 5 6 0 1.356258 -0.122178 0.125287 6 6 0 0.616887 -1.656940 0.168177 7 1 0 -1.210599 -2.275092 -0.815725 8 1 0 -2.611224 0.716936 0.950150 9 1 0 -1.292589 1.951410 -0.665615 10 1 0 2.300480 -0.247749 -0.432835 11 1 0 0.066720 -1.703316 1.129094 12 1 0 1.575293 -0.045623 1.202112 13 1 0 0.924632 1.428329 -1.288280 14 1 0 1.543848 -2.248473 0.262095 15 1 0 0.101633 -1.733731 -1.951289 16 1 0 -1.218443 -0.348395 1.405073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.239171 0.000000 3 C 3.232080 1.341948 0.000000 4 C 2.928482 2.468180 1.419875 0.000000 5 C 2.602604 3.060322 2.527671 1.411712 0.000000 6 C 1.400998 3.109253 3.158275 2.605280 1.704115 7 H 1.076639 3.191661 3.516225 3.620181 3.479842 8 H 4.034875 1.080626 2.112676 3.435982 4.138288 9 H 4.024710 2.101375 1.099305 2.128397 3.455674 10 H 3.049892 4.123629 3.435063 2.097470 1.104003 11 H 2.095175 2.736768 3.220736 3.051502 2.273881 12 H 3.351763 3.216535 2.970387 2.149362 1.101539 13 H 3.544726 3.389969 2.137734 1.091217 2.142088 14 H 2.146242 4.163625 4.149713 3.358169 2.138934 15 H 1.073641 3.889208 3.549365 3.049291 2.912620 16 H 2.994807 1.077596 2.147702 2.817346 2.884114 6 7 8 9 10 6 C 0.000000 7 H 2.165613 0.000000 8 H 4.082582 3.745971 0.000000 9 H 4.166713 4.229962 2.423514 0.000000 10 H 2.276295 4.072395 5.193082 4.219080 0.000000 11 H 1.108240 2.395995 3.614004 4.292519 3.089981 12 H 2.141007 4.099194 4.262852 3.962486 1.799945 13 H 3.425618 4.300912 4.244870 2.361651 2.331090 14 H 1.103625 2.957936 5.150892 5.152187 2.249069 15 H 2.182548 1.817837 4.667302 4.144524 3.057576 16 H 2.571117 2.940096 1.811553 3.095537 3.971254 11 12 13 14 15 11 H 0.000000 12 H 2.242559 0.000000 13 H 4.048074 2.966133 0.000000 14 H 1.797440 2.395238 4.038064 0.000000 15 H 3.080731 3.868504 3.333996 2.691470 0.000000 16 H 1.887755 2.817415 3.873457 3.542167 3.863538 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 -1.412080 0.998998 -0.758163 2 6 0 1.578910 0.971847 0.485004 3 6 0 1.586309 -0.117007 -0.299320 4 6 0 0.578517 -1.114376 -0.374528 5 6 0 -0.595403 -1.180318 0.406813 6 6 0 -1.454613 0.290706 0.449856 7 1 0 -1.146072 2.041879 -0.786297 8 1 0 2.377700 1.698076 0.437274 9 1 0 2.408584 -0.239133 -1.018640 10 1 0 -1.303547 -1.943008 0.038493 11 1 0 -1.032165 0.865566 1.297954 12 1 0 -0.466843 -1.295628 1.494731 13 1 0 0.674856 -1.833621 -1.189488 14 1 0 -2.426453 -0.131959 0.757865 15 1 0 -1.601335 0.545589 -1.712787 16 1 0 0.825437 1.193138 1.222921 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8728048 2.9306852 2.3192658 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 141.9253576803 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise1\product_minimisedTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999808 -0.011321 0.014694 0.006362 Ang= -2.25 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) = 0.154421258205 A.U. after 15 cycles NFock= 14 Conv=0.48D-08 -V/T= 1.0074 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 0.000532057 -0.003278758 0.005608223 2 6 -0.006355333 -0.003979447 0.005904233 3 6 0.003355417 0.007571719 -0.005911352 4 6 0.005005406 0.002855360 -0.001656922 5 6 0.003556938 0.014447967 0.000537977 6 6 -0.007516928 -0.017062715 -0.004509209 7 1 -0.001651235 0.006963292 -0.000793383 8 1 -0.000280878 -0.002359079 0.000793221 9 1 0.000363475 0.001127172 0.000869626 10 1 0.000793238 -0.000800353 0.001912584 11 1 0.001694363 -0.001612494 0.000927570 12 1 -0.003004478 -0.000196201 0.001477085 13 1 -0.001363993 -0.002343208 -0.001986868 14 1 0.002515091 0.002332126 -0.003667824 15 1 0.002164195 -0.003798356 0.000397980 16 1 0.000192665 0.000132977 0.000097060 ------------------------------------------------------------------- Cartesian Forces: Max 0.017062715 RMS 0.004567431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014174806 RMS 0.002353618 Search for a saddle point. Step number 19 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03276 -0.00832 0.00438 0.00734 0.01170 Eigenvalues --- 0.01545 0.01724 0.01841 0.02130 0.02413 Eigenvalues --- 0.02659 0.02846 0.02933 0.03254 0.03770 Eigenvalues --- 0.04157 0.04318 0.04859 0.05528 0.05876 Eigenvalues --- 0.06223 0.07131 0.08975 0.09566 0.10541 Eigenvalues --- 0.10929 0.11455 0.12842 0.23868 0.23912 Eigenvalues --- 0.24008 0.24118 0.24385 0.25152 0.25324 Eigenvalues --- 0.26363 0.26817 0.27356 0.35162 0.37074 Eigenvalues --- 0.42398 0.70000 Eigenvectors required to have negative eigenvalues: R12 D15 D34 D18 D31 1 0.50402 0.27874 0.27636 0.26077 0.22269 D13 D16 D12 D5 D32 1 0.20548 0.18751 0.17887 0.15196 0.13769 RFO step: Lambda0=5.185438000D-03 Lambda=-9.79532997D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.495 Iteration 1 RMS(Cart)= 0.05477175 RMS(Int)= 0.00580185 Iteration 2 RMS(Cart)= 0.00799547 RMS(Int)= 0.00068994 Iteration 3 RMS(Cart)= 0.00001376 RMS(Int)= 0.00068989 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00068989 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.12115 0.00204 0.00000 -0.25459 -0.25564 5.86550 R2 2.64750 -0.00497 0.00000 0.00439 0.00457 2.65207 R3 2.03455 -0.00088 0.00000 -0.00497 -0.00497 2.02958 R4 2.02889 -0.00040 0.00000 -0.00116 -0.00116 2.02773 R5 2.53591 0.01164 0.00000 0.05048 0.05153 2.58744 R6 2.04209 -0.00017 0.00000 -0.00346 -0.00346 2.03862 R7 2.03636 0.00002 0.00000 -0.00239 -0.00239 2.03397 R8 2.68317 0.00232 0.00000 -0.01503 -0.01387 2.66931 R9 2.07739 0.00022 0.00000 -0.00378 -0.00378 2.07361 R10 2.66775 0.00058 0.00000 0.02111 0.02140 2.68915 R11 2.06210 -0.00012 0.00000 -0.00250 -0.00250 2.05960 R12 3.22031 0.01417 0.00000 -0.06232 -0.06260 3.15771 R13 2.08626 -0.00020 0.00000 0.00394 0.00394 2.09021 R14 2.08161 0.00083 0.00000 0.00674 0.00674 2.08835 R15 2.09427 0.00003 0.00000 0.00487 0.00487 2.09914 R16 2.08555 0.00055 0.00000 0.00505 0.00505 2.09060 A1 1.25862 0.00042 0.00000 0.04707 0.04715 1.30577 A2 1.35923 -0.00217 0.00000 -0.03315 -0.03180 1.32743 A3 2.09494 0.00121 0.00000 -0.02685 -0.02803 2.06691 A4 2.11735 0.00018 0.00000 -0.01238 -0.01201 2.10533 A5 2.15055 -0.00048 0.00000 -0.00449 -0.00397 2.14658 A6 2.01461 0.00026 0.00000 0.01680 0.01591 2.03052 A7 1.35674 0.00268 0.00000 0.05400 0.05398 1.41073 A8 2.29158 -0.00150 0.00000 -0.06308 -0.06335 2.22822 A9 1.17607 -0.00143 0.00000 0.00524 0.00634 1.18241 A10 2.11228 -0.00052 0.00000 -0.00085 0.00073 2.11301 A11 2.17817 0.00070 0.00000 -0.00066 -0.00219 2.17598 A12 1.99226 -0.00018 0.00000 0.00087 0.00059 1.99285 A13 2.21055 -0.00113 0.00000 -0.01527 -0.01521 2.19535 A14 2.06770 0.00062 0.00000 -0.00273 -0.00279 2.06491 A15 2.00227 0.00049 0.00000 0.01712 0.01705 2.01932 A16 2.20646 -0.00202 0.00000 -0.01504 -0.01581 2.19065 A17 2.02627 0.00077 0.00000 0.01389 0.01428 2.04055 A18 2.04427 0.00111 0.00000 -0.00003 0.00031 2.04458 A19 1.97461 0.00153 0.00000 0.03627 0.03542 2.01003 A20 1.96168 -0.00013 0.00000 -0.02439 -0.02399 1.93769 A21 2.04257 0.00015 0.00000 -0.01539 -0.01699 2.02557 A22 1.85601 -0.00093 0.00000 0.00720 0.00749 1.86350 A23 1.69538 -0.00138 0.00000 0.02240 0.02294 1.71832 A24 1.90926 0.00055 0.00000 -0.01743 -0.01817 1.89110 A25 1.98158 0.00082 0.00000 0.01719 0.01746 1.99904 A26 1.96713 -0.00030 0.00000 -0.02118 -0.02072 1.94642 A27 2.04992 0.00055 0.00000 -0.00798 -0.00939 2.04053 A28 1.84928 -0.00129 0.00000 0.00570 0.00480 1.85408 A29 1.69153 -0.00052 0.00000 0.02564 0.02648 1.71802 A30 1.89732 0.00055 0.00000 -0.01181 -0.01223 1.88509 D1 1.60163 -0.00065 0.00000 -0.06187 -0.06106 1.54058 D2 -2.57430 0.00064 0.00000 -0.03182 -0.03216 -2.60646 D3 -0.77766 -0.00042 0.00000 -0.01220 -0.01227 -0.78993 D4 -2.43189 0.00062 0.00000 -0.08223 -0.08223 -2.51412 D5 -0.32464 0.00192 0.00000 -0.05217 -0.05333 -0.37797 D6 1.47200 0.00085 0.00000 -0.03255 -0.03345 1.43856 D7 -0.46792 -0.00023 0.00000 -0.08080 -0.07971 -0.54763 D8 1.63933 0.00106 0.00000 -0.05075 -0.05081 1.58852 D9 -2.84722 -0.00001 0.00000 -0.03113 -0.03092 -2.87814 D10 -1.16993 0.00091 0.00000 0.01433 0.01621 -1.15372 D11 0.93293 -0.00041 0.00000 0.01869 0.01968 0.95261 D12 -3.12438 0.00062 0.00000 -0.02663 -0.02541 3.13339 D13 -2.26878 0.00362 0.00000 0.01085 0.01198 -2.25680 D14 -0.16592 0.00230 0.00000 0.01521 0.01545 -0.15046 D15 2.05996 0.00332 0.00000 -0.03011 -0.02964 2.03032 D16 0.83132 0.00262 0.00000 0.00939 0.01024 0.84156 D17 2.93418 0.00130 0.00000 0.01375 0.01372 2.94790 D18 -1.12314 0.00233 0.00000 -0.03157 -0.03137 -1.15451 D19 -0.80559 0.00052 0.00000 0.00234 0.00267 -0.80292 D20 2.25322 0.00024 0.00000 -0.01047 -0.00997 2.24324 D21 -3.09373 0.00079 0.00000 0.04478 0.04440 -3.04933 D22 -0.03492 0.00051 0.00000 0.03198 0.03175 -0.00317 D23 0.08322 0.00068 0.00000 0.06853 0.06822 0.15145 D24 -3.14115 0.00040 0.00000 0.05573 0.05557 -3.08558 D25 -0.05367 -0.00039 0.00000 0.02110 0.02106 -0.03260 D26 2.96449 -0.00165 0.00000 0.00957 0.00977 2.97426 D27 -3.11515 -0.00013 0.00000 0.03424 0.03418 -3.08096 D28 -0.09699 -0.00138 0.00000 0.02271 0.02289 -0.07410 D29 0.85940 -0.00033 0.00000 -0.06857 -0.06825 0.79115 D30 2.96192 -0.00054 0.00000 -0.05069 -0.05066 2.91125 D31 -1.09009 0.00027 0.00000 -0.11366 -0.11258 -1.20267 D32 -2.15763 0.00096 0.00000 -0.05779 -0.05780 -2.21544 D33 -0.05511 0.00075 0.00000 -0.03991 -0.04022 -0.09533 D34 2.17606 0.00155 0.00000 -0.10288 -0.10213 2.07393 D35 0.62642 -0.00196 0.00000 -0.04478 -0.04385 0.58256 D36 -1.54176 -0.00118 0.00000 -0.03312 -0.03232 -1.57407 D37 2.79083 -0.00127 0.00000 -0.03103 -0.03009 2.76074 D38 -1.53523 -0.00211 0.00000 -0.04233 -0.04203 -1.57725 D39 2.57979 -0.00133 0.00000 -0.03068 -0.03049 2.54930 D40 0.62919 -0.00142 0.00000 -0.02859 -0.02826 0.60093 D41 2.78148 -0.00195 0.00000 -0.03377 -0.03315 2.74833 D42 0.61331 -0.00117 0.00000 -0.02211 -0.02161 0.59169 D43 -1.33729 -0.00126 0.00000 -0.02002 -0.01938 -1.35668 Item Value Threshold Converged? Maximum Force 0.014175 0.000450 NO RMS Force 0.002354 0.000300 NO Maximum Displacement 0.212765 0.001800 NO RMS Displacement 0.058969 0.001200 NO Predicted change in Energy=-4.606036D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.254694 -1.889875 -0.891247 2 6 0 -1.575954 0.402591 0.731405 3 6 0 -0.801334 1.151557 -0.113439 4 6 0 0.555762 0.909944 -0.421943 5 6 0 1.354804 -0.132969 0.124775 6 6 0 0.626559 -1.636205 0.171121 7 1 0 -1.250195 -2.246365 -0.703134 8 1 0 -2.629021 0.605637 0.848085 9 1 0 -1.279221 1.964904 -0.673951 10 1 0 2.295868 -0.251637 -0.444217 11 1 0 0.110802 -1.701218 1.152796 12 1 0 1.605782 -0.040925 1.197062 13 1 0 0.989538 1.496223 -1.231874 14 1 0 1.540329 -2.257674 0.223050 15 1 0 -0.000074 -1.708169 -1.917668 16 1 0 -1.205837 -0.384629 1.365272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.103890 0.000000 3 C 3.186552 1.369215 0.000000 4 C 2.952300 2.476254 1.412538 0.000000 5 C 2.590271 3.040422 2.521048 1.423037 0.000000 6 C 1.403418 3.053141 3.145071 2.615265 1.670990 7 H 1.074008 3.030015 3.477800 3.647306 3.455126 8 H 3.858794 1.078792 2.136117 3.442153 4.115772 9 H 3.994521 2.122239 1.097307 2.131576 3.460798 10 H 3.064152 4.098916 3.416289 2.092304 1.106091 11 H 2.085016 2.729236 3.251719 3.081552 2.250283 12 H 3.352763 3.246073 2.988919 2.151249 1.105107 13 H 3.623507 3.410608 2.139372 1.089896 2.151321 14 H 2.144537 4.128759 4.149635 3.379229 2.135052 15 H 1.073028 3.735813 3.474952 3.066050 2.913507 16 H 2.874424 1.076331 2.170271 2.823701 2.856404 6 7 8 9 10 6 C 0.000000 7 H 2.158431 0.000000 8 H 4.010354 3.527231 0.000000 9 H 4.161025 4.211470 2.446663 0.000000 10 H 2.254388 4.076830 5.163284 4.212730 0.000000 11 H 1.110819 2.365159 3.594588 4.325462 3.070220 12 H 2.134561 4.078151 4.298068 3.980865 1.792879 13 H 3.451413 4.393511 4.267709 2.382899 2.319896 14 H 1.106298 2.940233 5.096342 5.156029 2.245054 15 H 2.181946 1.824158 4.462561 4.083444 3.092554 16 H 2.519943 2.783224 1.809299 3.111932 3.943840 11 12 13 14 15 11 H 0.000000 12 H 2.234613 0.000000 13 H 4.084416 2.939781 0.000000 14 H 1.793772 2.422180 4.063485 0.000000 15 H 3.072474 3.880724 3.423123 2.693969 0.000000 16 H 1.874057 2.837539 3.886186 3.514882 3.739427 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 -1.346627 1.024721 -0.755004 2 6 0 1.494449 1.014949 0.494924 3 6 0 1.588080 -0.117691 -0.268691 4 6 0 0.618165 -1.141348 -0.350266 5 6 0 -0.603441 -1.182652 0.378435 6 6 0 -1.460485 0.251450 0.410616 7 1 0 -1.085293 2.064899 -0.698193 8 1 0 2.243162 1.789399 0.436201 9 1 0 2.444609 -0.218588 -0.947116 10 1 0 -1.284133 -1.952124 -0.031456 11 1 0 -1.103667 0.806413 1.304269 12 1 0 -0.513454 -1.342604 1.468196 13 1 0 0.763347 -1.898282 -1.120879 14 1 0 -2.460253 -0.162121 0.641522 15 1 0 -1.472619 0.618598 -1.740184 16 1 0 0.727450 1.197844 1.227557 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8072996 3.0473629 2.3407970 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 142.1976720933 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise1\product_minimisedTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999882 -0.003668 0.013991 -0.005262 Ang= -1.76 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) = 0.154975049817 A.U. after 15 cycles NFock= 14 Conv=0.40D-08 -V/T= 1.0074 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 -0.005053584 0.000305841 0.001169886 2 6 0.007594725 0.007262627 -0.010501207 3 6 -0.006103067 -0.007050613 0.008042056 4 6 -0.003274592 0.002616999 -0.000315038 5 6 0.005237858 0.007012002 0.000961867 6 6 0.000627309 -0.008881950 0.002790038 7 1 -0.002531334 0.004365675 -0.001890717 8 1 0.000536016 -0.001397277 0.000008261 9 1 0.000108212 0.000177594 0.001193309 10 1 0.001312165 -0.000983340 0.001763711 11 1 0.002203440 -0.001579592 0.001606814 12 1 -0.002992911 0.001037113 0.000893836 13 1 -0.000990819 -0.001558447 -0.001265176 14 1 0.001614141 0.000826004 -0.003669556 15 1 0.001270619 -0.002807181 -0.000025266 16 1 0.000441823 0.000654546 -0.000762818 ------------------------------------------------------------------- Cartesian Forces: Max 0.010501207 RMS 0.003745494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013237644 RMS 0.002043311 Search for a saddle point. Step number 20 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03268 -0.01210 0.00442 0.00742 0.01225 Eigenvalues --- 0.01549 0.01746 0.01882 0.02157 0.02443 Eigenvalues --- 0.02673 0.02847 0.02947 0.03271 0.03861 Eigenvalues --- 0.04220 0.04520 0.04892 0.05576 0.05942 Eigenvalues --- 0.06306 0.07172 0.09142 0.09907 0.10533 Eigenvalues --- 0.11032 0.11509 0.12882 0.23877 0.23920 Eigenvalues --- 0.24016 0.24121 0.24453 0.25151 0.25405 Eigenvalues --- 0.26367 0.26826 0.27379 0.35517 0.37116 Eigenvalues --- 0.43837 0.70454 Eigenvectors required to have negative eigenvalues: R12 D15 D34 D18 D31 1 -0.50794 -0.28520 -0.27624 -0.26069 -0.22274 D13 D16 D12 R1 D32 1 -0.20662 -0.18211 -0.17951 -0.16256 -0.14407 RFO step: Lambda0=2.126263469D-03 Lambda=-1.49064733D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.482 Iteration 1 RMS(Cart)= 0.05055176 RMS(Int)= 0.00648659 Iteration 2 RMS(Cart)= 0.00912496 RMS(Int)= 0.00038713 Iteration 3 RMS(Cart)= 0.00001442 RMS(Int)= 0.00038700 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00038700 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.86550 -0.00178 0.00000 -0.26207 -0.26257 5.60293 R2 2.65207 0.00469 0.00000 0.02625 0.02674 2.67882 R3 2.02958 0.00057 0.00000 -0.00207 -0.00207 2.02751 R4 2.02773 -0.00015 0.00000 -0.00072 -0.00072 2.02701 R5 2.58744 -0.01324 0.00000 -0.02962 -0.02916 2.55828 R6 2.03862 -0.00079 0.00000 -0.00120 -0.00120 2.03742 R7 2.03397 -0.00078 0.00000 0.00030 0.00030 2.03427 R8 2.66931 -0.00096 0.00000 -0.01092 -0.01065 2.65866 R9 2.07361 -0.00053 0.00000 0.00185 0.00185 2.07546 R10 2.68915 0.00304 0.00000 0.03057 0.03041 2.71956 R11 2.05960 -0.00029 0.00000 -0.00168 -0.00168 2.05793 R12 3.15771 0.00709 0.00000 -0.04257 -0.04257 3.11514 R13 2.09021 0.00031 0.00000 0.00242 0.00242 2.09263 R14 2.08835 0.00027 0.00000 0.00336 0.00336 2.09171 R15 2.09914 0.00049 0.00000 0.00320 0.00320 2.10234 R16 2.09060 0.00070 0.00000 0.00423 0.00423 2.09483 A1 1.30577 0.00167 0.00000 0.07038 0.07049 1.37626 A2 1.32743 -0.00064 0.00000 -0.02253 -0.02267 1.30476 A3 2.06691 -0.00082 0.00000 -0.03642 -0.03667 2.03024 A4 2.10533 0.00122 0.00000 0.02285 0.02288 2.12822 A5 2.14658 -0.00061 0.00000 -0.02141 -0.02073 2.12586 A6 2.03052 -0.00062 0.00000 -0.00105 -0.00181 2.02870 A7 1.41073 0.00183 0.00000 0.03248 0.03267 1.44339 A8 2.22822 -0.00151 0.00000 -0.04918 -0.04892 2.17930 A9 1.18241 -0.00077 0.00000 -0.00167 -0.00172 1.18069 A10 2.11301 -0.00052 0.00000 0.01345 0.01409 2.12709 A11 2.17598 0.00045 0.00000 -0.00777 -0.00812 2.16786 A12 1.99285 0.00009 0.00000 -0.00567 -0.00595 1.98690 A13 2.19535 0.00184 0.00000 0.00310 0.00322 2.19856 A14 2.06491 -0.00142 0.00000 -0.00252 -0.00253 2.06238 A15 2.01932 -0.00042 0.00000 -0.00090 -0.00102 2.01830 A16 2.19065 0.00115 0.00000 0.00941 0.00884 2.19949 A17 2.04055 -0.00083 0.00000 0.00138 0.00170 2.04225 A18 2.04458 -0.00036 0.00000 -0.01201 -0.01182 2.03276 A19 2.01003 -0.00206 0.00000 0.00068 -0.00016 2.00987 A20 1.93769 0.00146 0.00000 -0.00907 -0.00869 1.92901 A21 2.02557 -0.00039 0.00000 -0.02454 -0.02477 2.00080 A22 1.86350 0.00025 0.00000 0.01593 0.01598 1.87948 A23 1.71832 0.00058 0.00000 0.02992 0.03046 1.74878 A24 1.89110 0.00012 0.00000 -0.00699 -0.00771 1.88339 A25 1.99904 -0.00125 0.00000 -0.00732 -0.00709 1.99195 A26 1.94642 0.00128 0.00000 -0.00493 -0.00479 1.94162 A27 2.04053 -0.00038 0.00000 -0.02272 -0.02317 2.01736 A28 1.85408 -0.00149 0.00000 0.00607 0.00562 1.85970 A29 1.71802 0.00176 0.00000 0.04366 0.04403 1.76204 A30 1.88509 -0.00003 0.00000 -0.00839 -0.00891 1.87617 D1 1.54058 0.00001 0.00000 -0.04551 -0.04524 1.49534 D2 -2.60646 0.00037 0.00000 -0.01637 -0.01671 -2.62318 D3 -0.78993 0.00029 0.00000 -0.01358 -0.01372 -0.80365 D4 -2.51412 0.00090 0.00000 -0.04377 -0.04369 -2.55781 D5 -0.37797 0.00125 0.00000 -0.01463 -0.01516 -0.39313 D6 1.43856 0.00118 0.00000 -0.01184 -0.01217 1.42639 D7 -0.54763 -0.00008 0.00000 -0.05428 -0.05349 -0.60112 D8 1.58852 0.00028 0.00000 -0.02513 -0.02497 1.56355 D9 -2.87814 0.00020 0.00000 -0.02235 -0.02198 -2.90012 D10 -1.15372 0.00297 0.00000 0.02272 0.02355 -1.13017 D11 0.95261 0.00107 0.00000 0.02162 0.02218 0.97479 D12 3.13339 0.00185 0.00000 -0.01352 -0.01282 3.12057 D13 -2.25680 0.00321 0.00000 0.00967 0.00985 -2.24694 D14 -0.15046 0.00131 0.00000 0.00857 0.00848 -0.14198 D15 2.03032 0.00210 0.00000 -0.02658 -0.02652 2.00380 D16 0.84156 0.00298 0.00000 0.02090 0.02113 0.86269 D17 2.94790 0.00108 0.00000 0.01980 0.01975 2.96765 D18 -1.15451 0.00187 0.00000 -0.01535 -0.01524 -1.16975 D19 -0.80292 -0.00048 0.00000 -0.00017 0.00090 -0.80202 D20 2.24324 -0.00052 0.00000 -0.00444 -0.00341 2.23983 D21 -3.04933 0.00030 0.00000 0.03424 0.03428 -3.01505 D22 -0.00317 0.00025 0.00000 0.02998 0.02997 0.02680 D23 0.15145 -0.00011 0.00000 0.03409 0.03414 0.18559 D24 -3.08558 -0.00015 0.00000 0.02982 0.02983 -3.05575 D25 -0.03260 -0.00110 0.00000 0.00990 0.01047 -0.02213 D26 2.97426 -0.00148 0.00000 -0.00208 -0.00168 2.97258 D27 -3.08096 -0.00101 0.00000 0.01415 0.01477 -3.06620 D28 -0.07410 -0.00138 0.00000 0.00217 0.00262 -0.07149 D29 0.79115 -0.00037 0.00000 -0.05902 -0.05882 0.73233 D30 2.91125 -0.00040 0.00000 -0.04449 -0.04455 2.86670 D31 -1.20267 0.00070 0.00000 -0.08140 -0.08093 -1.28361 D32 -2.21544 0.00004 0.00000 -0.04795 -0.04765 -2.26309 D33 -0.09533 0.00000 0.00000 -0.03341 -0.03339 -0.12871 D34 2.07393 0.00110 0.00000 -0.07033 -0.06977 2.00416 D35 0.58256 -0.00073 0.00000 -0.04442 -0.04406 0.53850 D36 -1.57407 -0.00044 0.00000 -0.03784 -0.03747 -1.61154 D37 2.76074 -0.00066 0.00000 -0.04671 -0.04647 2.71427 D38 -1.57725 -0.00142 0.00000 -0.04533 -0.04499 -1.62224 D39 2.54930 -0.00113 0.00000 -0.03876 -0.03840 2.51090 D40 0.60093 -0.00135 0.00000 -0.04763 -0.04741 0.55352 D41 2.74833 -0.00185 0.00000 -0.05383 -0.05374 2.69458 D42 0.59169 -0.00156 0.00000 -0.04725 -0.04715 0.54454 D43 -1.35668 -0.00178 0.00000 -0.05612 -0.05616 -1.41284 Item Value Threshold Converged? Maximum Force 0.013238 0.000450 NO RMS Force 0.002043 0.000300 NO Maximum Displacement 0.191852 0.001800 NO RMS Displacement 0.055447 0.001200 NO Predicted change in Energy=-2.601830D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.303791 -1.842220 -0.839357 2 6 0 -1.581906 0.366774 0.669829 3 6 0 -0.799872 1.132636 -0.126798 4 6 0 0.562283 0.914783 -0.403299 5 6 0 1.375187 -0.145911 0.130755 6 6 0 0.648964 -1.624697 0.187502 7 1 0 -1.298548 -2.183884 -0.627537 8 1 0 -2.645443 0.526224 0.746561 9 1 0 -1.273139 1.951418 -0.685228 10 1 0 2.308977 -0.251937 -0.454969 11 1 0 0.183410 -1.710762 1.194245 12 1 0 1.653089 -0.023089 1.195121 13 1 0 1.011006 1.522174 -1.187939 14 1 0 1.532408 -2.294096 0.170511 15 1 0 -0.078952 -1.646600 -1.869769 16 1 0 -1.210559 -0.409621 1.316465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.964941 0.000000 3 C 3.098968 1.353786 0.000000 4 C 2.922550 2.459566 1.406904 0.000000 5 C 2.576344 3.049237 2.536118 1.439131 0.000000 6 C 1.417568 3.029089 3.130622 2.608739 1.648462 7 H 1.072914 2.875641 3.390977 3.621424 3.446332 8 H 3.688902 1.078157 2.129935 3.429674 4.122675 9 H 3.918556 2.107751 1.098286 2.126704 3.475378 10 H 3.082744 4.097187 3.419017 2.101153 1.107374 11 H 2.095277 2.776240 3.285865 3.096640 2.236091 12 H 3.358232 3.300472 3.016651 2.150443 1.106883 13 H 3.628960 3.392557 2.134722 1.089007 2.157334 14 H 2.143747 4.126560 4.155769 3.401074 2.154298 15 H 1.072646 3.572409 3.358843 3.020331 2.892867 16 H 2.742652 1.076488 2.151796 2.802606 2.856840 6 7 8 9 10 6 C 0.000000 7 H 2.183984 0.000000 8 H 3.973931 3.323696 0.000000 9 H 4.152679 4.135783 2.442216 0.000000 10 H 2.247862 4.095905 5.157081 4.211810 0.000000 11 H 1.112510 2.395608 3.634135 4.366409 3.060410 12 H 2.142128 4.086965 4.356642 3.999650 1.790351 13 H 3.453362 4.402608 4.254859 2.377875 2.317206 14 H 1.108538 2.943355 5.073507 5.160211 2.272598 15 H 2.182363 1.821876 4.260660 3.971770 3.106275 16 H 2.491746 2.633419 1.805405 3.095997 3.943346 11 12 13 14 15 11 H 0.000000 12 H 2.237901 0.000000 13 H 4.100194 2.911886 0.000000 14 H 1.791118 2.494367 4.084258 0.000000 15 H 3.075896 3.876765 3.419653 2.679267 0.000000 16 H 1.910774 2.892164 3.865129 3.519706 3.600381 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 -1.216165 1.093434 -0.741168 2 6 0 1.471418 0.981507 0.505925 3 6 0 1.574933 -0.151486 -0.227797 4 6 0 0.599556 -1.159943 -0.332829 5 6 0 -0.672216 -1.180734 0.340418 6 6 0 -1.468302 0.262241 0.379120 7 1 0 -0.913085 2.116827 -0.631836 8 1 0 2.209760 1.765209 0.450364 9 1 0 2.454460 -0.271785 -0.874474 10 1 0 -1.346618 -1.924611 -0.126598 11 1 0 -1.171473 0.762666 1.327353 12 1 0 -0.617485 -1.403458 1.423279 13 1 0 0.762442 -1.929023 -1.086434 14 1 0 -2.516650 -0.078545 0.496109 15 1 0 -1.289967 0.725514 -1.746035 16 1 0 0.693274 1.167088 1.226256 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7952380 3.1650444 2.3699368 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 142.6132553406 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise1\product_minimisedTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999736 -0.008517 0.015427 0.014776 Ang= -2.64 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) = 0.153265949576 A.U. after 15 cycles NFock= 14 Conv=0.49D-08 -V/T= 1.0073 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 -0.005064569 0.003402737 0.004381160 2 6 -0.003537862 -0.010461906 0.001940856 3 6 0.009284604 0.006142104 -0.006811032 4 6 -0.001087785 0.000939666 -0.000310026 5 6 -0.000529964 0.003922517 0.000391911 6 6 0.000216180 -0.004200762 0.000998552 7 1 -0.000739028 0.002449298 -0.000368695 8 1 -0.000136450 -0.000837605 0.000049197 9 1 0.000272762 0.000746494 0.000307717 10 1 0.000515106 -0.000936564 0.001778214 11 1 0.002284757 -0.001594824 0.000453453 12 1 -0.002434809 0.000884788 0.000425441 13 1 -0.000254494 -0.000651221 -0.000557895 14 1 0.000824707 0.001507135 -0.003241172 15 1 0.000525069 -0.001632098 -0.000481255 16 1 -0.000138225 0.000320239 0.001043575 ------------------------------------------------------------------- Cartesian Forces: Max 0.010461906 RMS 0.003010694 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011049807 RMS 0.001568276 Search for a saddle point. Step number 21 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- -0.03641 -0.01017 0.00447 0.00747 0.01252 Eigenvalues --- 0.01552 0.01768 0.01918 0.02175 0.02460 Eigenvalues --- 0.02679 0.02846 0.02945 0.03287 0.03905 Eigenvalues --- 0.04250 0.04613 0.04983 0.05638 0.06006 Eigenvalues --- 0.06362 0.07179 0.09285 0.10122 0.10539 Eigenvalues --- 0.11113 0.11557 0.12984 0.23882 0.23931 Eigenvalues --- 0.24021 0.24121 0.24544 0.25151 0.25471 Eigenvalues --- 0.26370 0.26836 0.27404 0.36009 0.37210 Eigenvalues --- 0.45155 0.70725 Eigenvectors required to have negative eigenvalues: R12 R1 D34 D15 D18 1 0.50423 0.28986 0.28176 0.27377 0.24345 D31 D13 D12 D16 D32 1 0.23464 0.19527 0.16539 0.16495 0.14894 RFO step: Lambda0=1.004360194D-04 Lambda=-1.53967309D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.451 Iteration 1 RMS(Cart)= 0.04467923 RMS(Int)= 0.00765587 Iteration 2 RMS(Cart)= 0.01074304 RMS(Int)= 0.00032669 Iteration 3 RMS(Cart)= 0.00002031 RMS(Int)= 0.00032641 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00032641 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.60293 -0.00485 0.00000 -0.27475 -0.27530 5.32763 R2 2.67882 0.00104 0.00000 0.01157 0.01162 2.69044 R3 2.02751 -0.00017 0.00000 -0.00424 -0.00424 2.02327 R4 2.02701 0.00027 0.00000 0.00170 0.00170 2.02871 R5 2.55828 0.01105 0.00000 0.04090 0.04135 2.59964 R6 2.03742 0.00001 0.00000 -0.00367 -0.00367 2.03376 R7 2.03427 0.00035 0.00000 -0.00258 -0.00258 2.03169 R8 2.65866 -0.00355 0.00000 -0.01444 -0.01390 2.64476 R9 2.07546 0.00028 0.00000 -0.00302 -0.00302 2.07244 R10 2.71956 -0.00068 0.00000 0.00678 0.00694 2.72651 R11 2.05793 -0.00007 0.00000 -0.00036 -0.00036 2.05756 R12 3.11514 0.00296 0.00000 0.02539 0.02531 3.14045 R13 2.09263 -0.00042 0.00000 -0.00198 -0.00198 2.09065 R14 2.09171 -0.00010 0.00000 -0.00027 -0.00027 2.09143 R15 2.10234 -0.00042 0.00000 -0.00198 -0.00198 2.10036 R16 2.09483 -0.00020 0.00000 -0.00193 -0.00193 2.09290 A1 1.37626 0.00029 0.00000 0.05789 0.05770 1.43396 A2 1.30476 -0.00061 0.00000 -0.02351 -0.02340 1.28136 A3 2.03024 0.00033 0.00000 -0.02196 -0.02204 2.00821 A4 2.12822 0.00051 0.00000 0.02128 0.02151 2.14972 A5 2.12586 -0.00039 0.00000 -0.01924 -0.01905 2.10680 A6 2.02870 -0.00012 0.00000 -0.00174 -0.00221 2.02649 A7 1.44339 0.00092 0.00000 0.04558 0.04590 1.48929 A8 2.17930 -0.00097 0.00000 -0.05034 -0.05061 2.12869 A9 1.18069 0.00028 0.00000 0.01062 0.01098 1.19167 A10 2.12709 0.00019 0.00000 0.00044 0.00121 2.12830 A11 2.16786 0.00023 0.00000 0.00240 0.00137 2.16922 A12 1.98690 -0.00044 0.00000 -0.00392 -0.00388 1.98302 A13 2.19856 -0.00126 0.00000 -0.01764 -0.01748 2.18109 A14 2.06238 0.00089 0.00000 0.00098 0.00091 2.06329 A15 2.01830 0.00036 0.00000 0.01603 0.01592 2.03423 A16 2.19949 -0.00074 0.00000 -0.01119 -0.01138 2.18810 A17 2.04225 0.00035 0.00000 0.00933 0.00942 2.05167 A18 2.03276 0.00033 0.00000 -0.00003 -0.00003 2.03274 A19 2.00987 0.00162 0.00000 0.00987 0.00951 2.01939 A20 1.92901 -0.00045 0.00000 -0.00234 -0.00188 1.92713 A21 2.00080 -0.00018 0.00000 -0.00351 -0.00380 1.99700 A22 1.87948 -0.00083 0.00000 -0.00686 -0.00700 1.87248 A23 1.74878 -0.00072 0.00000 0.00073 0.00111 1.74989 A24 1.88339 0.00049 0.00000 0.00186 0.00179 1.88518 A25 1.99195 -0.00021 0.00000 -0.00473 -0.00509 1.98686 A26 1.94162 -0.00006 0.00000 0.00033 0.00072 1.94234 A27 2.01736 0.00054 0.00000 -0.00146 -0.00174 2.01562 A28 1.85970 -0.00011 0.00000 -0.00820 -0.00848 1.85122 A29 1.76204 -0.00038 0.00000 0.00934 0.00986 1.77190 A30 1.87617 0.00017 0.00000 0.00515 0.00511 1.88129 D1 1.49534 -0.00082 0.00000 -0.02813 -0.02780 1.46754 D2 -2.62318 -0.00019 0.00000 -0.00910 -0.00939 -2.63257 D3 -0.80365 -0.00033 0.00000 0.00501 0.00463 -0.79902 D4 -2.55781 -0.00011 0.00000 -0.02197 -0.02178 -2.57959 D5 -0.39313 0.00052 0.00000 -0.00294 -0.00338 -0.39651 D6 1.42639 0.00038 0.00000 0.01117 0.01065 1.43704 D7 -0.60112 -0.00053 0.00000 -0.03183 -0.03119 -0.63231 D8 1.56355 0.00010 0.00000 -0.01280 -0.01278 1.55077 D9 -2.90012 -0.00004 0.00000 0.00131 0.00125 -2.89887 D10 -1.13017 0.00039 0.00000 0.03513 0.03600 -1.09417 D11 0.97479 0.00006 0.00000 0.02125 0.02186 0.99665 D12 3.12057 0.00066 0.00000 0.02735 0.02802 -3.13459 D13 -2.24694 0.00121 0.00000 0.03087 0.03113 -2.21582 D14 -0.14198 0.00088 0.00000 0.01698 0.01698 -0.12500 D15 2.00380 0.00148 0.00000 0.02308 0.02315 2.02695 D16 0.86269 0.00093 0.00000 0.04228 0.04248 0.90517 D17 2.96765 0.00060 0.00000 0.02840 0.02834 2.99599 D18 -1.16975 0.00119 0.00000 0.03450 0.03450 -1.13525 D19 -0.80202 -0.00036 0.00000 -0.00674 -0.00657 -0.80858 D20 2.23983 -0.00039 0.00000 -0.01377 -0.01341 2.22642 D21 -3.01505 0.00013 0.00000 0.02334 0.02304 -2.99201 D22 0.02680 0.00010 0.00000 0.01631 0.01619 0.04299 D23 0.18559 0.00071 0.00000 0.04714 0.04707 0.23266 D24 -3.05575 0.00068 0.00000 0.04011 0.04022 -3.01552 D25 -0.02213 -0.00025 0.00000 -0.00114 -0.00090 -0.02303 D26 2.97258 -0.00071 0.00000 -0.01689 -0.01655 2.95603 D27 -3.06620 -0.00026 0.00000 0.00644 0.00656 -3.05963 D28 -0.07149 -0.00072 0.00000 -0.00931 -0.00908 -0.08057 D29 0.73233 -0.00025 0.00000 -0.02704 -0.02661 0.70572 D30 2.86670 -0.00052 0.00000 -0.03071 -0.03039 2.83631 D31 -1.28361 -0.00035 0.00000 -0.03265 -0.03224 -1.31585 D32 -2.26309 0.00020 0.00000 -0.01207 -0.01183 -2.27492 D33 -0.12871 -0.00006 0.00000 -0.01574 -0.01561 -0.14432 D34 2.00416 0.00011 0.00000 -0.01768 -0.01746 1.98670 D35 0.53850 -0.00198 0.00000 -0.07441 -0.07384 0.46466 D36 -1.61154 -0.00168 0.00000 -0.06577 -0.06540 -1.67694 D37 2.71427 -0.00169 0.00000 -0.07244 -0.07208 2.64219 D38 -1.62224 -0.00187 0.00000 -0.07290 -0.07254 -1.69478 D39 2.51090 -0.00158 0.00000 -0.06426 -0.06409 2.44680 D40 0.55352 -0.00158 0.00000 -0.07093 -0.07077 0.48275 D41 2.69458 -0.00184 0.00000 -0.07300 -0.07268 2.62190 D42 0.54454 -0.00154 0.00000 -0.06436 -0.06424 0.48030 D43 -1.41284 -0.00154 0.00000 -0.07103 -0.07092 -1.48375 Item Value Threshold Converged? Maximum Force 0.011050 0.000450 NO RMS Force 0.001568 0.000300 NO Maximum Displacement 0.183283 0.001800 NO RMS Displacement 0.051521 0.001200 NO Predicted change in Energy=-4.316113D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.359498 -1.805897 -0.790211 2 6 0 -1.569164 0.313375 0.621745 3 6 0 -0.782583 1.131395 -0.155811 4 6 0 0.581506 0.936072 -0.400447 5 6 0 1.382603 -0.133861 0.142851 6 6 0 0.652716 -1.625954 0.194682 7 1 0 -1.354805 -2.123496 -0.556062 8 1 0 -2.638051 0.429234 0.669730 9 1 0 -1.267626 1.946387 -0.706484 10 1 0 2.319488 -0.246095 -0.434734 11 1 0 0.240027 -1.731027 1.221326 12 1 0 1.650905 -0.008480 1.209229 13 1 0 1.047928 1.548820 -1.170193 14 1 0 1.525630 -2.302297 0.110021 15 1 0 -0.158584 -1.606263 -1.825722 16 1 0 -1.187377 -0.440722 1.286173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.819260 0.000000 3 C 3.034659 1.375668 0.000000 4 C 2.925030 2.461303 1.399549 0.000000 5 C 2.588673 3.023622 2.525491 1.442805 0.000000 6 C 1.423718 2.979955 3.128243 2.631203 1.661856 7 H 1.070668 2.715055 3.328958 3.624152 3.455508 8 H 3.509850 1.076218 2.148793 3.430410 4.093939 9 H 3.861521 2.126464 1.096686 2.129245 3.474553 10 H 3.120307 4.068264 3.405601 2.102207 1.106324 11 H 2.100314 2.795041 3.337020 3.140092 2.240430 12 H 3.357111 3.289008 3.014053 2.151012 1.106738 13 H 3.657781 3.403900 2.134007 1.088815 2.160442 14 H 2.147217 4.084282 4.145933 3.411595 2.173396 15 H 1.073547 3.415383 3.266918 3.007093 2.901466 16 H 2.619248 1.075123 2.171343 2.805209 2.829513 6 7 8 9 10 6 C 0.000000 7 H 2.200296 0.000000 8 H 3.908787 3.108974 0.000000 9 H 4.154689 4.073595 2.464505 0.000000 10 H 2.253510 4.127927 5.123778 4.212863 0.000000 11 H 1.111463 2.420048 3.640649 4.417335 3.044949 12 H 2.154509 4.077235 4.344859 4.001161 1.790552 13 H 3.478257 4.431274 4.269102 2.394760 2.319372 14 H 1.107514 2.961848 5.011066 5.149785 2.270448 15 H 2.177299 1.819482 4.064270 3.886385 3.150515 16 H 2.445826 2.500718 1.800356 3.110533 3.911202 11 12 13 14 15 11 H 0.000000 12 H 2.226632 0.000000 13 H 4.138776 2.906960 0.000000 14 H 1.792798 2.546674 4.086349 0.000000 15 H 3.075543 3.877898 3.440920 2.658598 0.000000 16 H 1.925247 2.872038 3.871511 3.494167 3.478619 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 -1.135336 1.118894 -0.730972 2 6 0 1.389597 1.007402 0.518231 3 6 0 1.569377 -0.151207 -0.201328 4 6 0 0.626268 -1.178935 -0.315598 5 6 0 -0.667975 -1.199423 0.321742 6 6 0 -1.486098 0.247007 0.338491 7 1 0 -0.822946 2.132126 -0.582301 8 1 0 2.087939 1.824582 0.465500 9 1 0 2.475531 -0.247301 -0.811549 10 1 0 -1.326089 -1.943711 -0.164955 11 1 0 -1.270040 0.711216 1.324988 12 1 0 -0.640915 -1.423180 1.405287 13 1 0 0.816774 -1.957689 -1.052326 14 1 0 -2.539509 -0.094761 0.348786 15 1 0 -1.155233 0.774986 -1.747749 16 1 0 0.599490 1.161311 1.230924 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7251795 3.2911463 2.3945649 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 142.8576170122 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise1\product_minimisedTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999882 -0.003391 0.014610 -0.003250 Ang= -1.76 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) = 0.149633060630 A.U. after 13 cycles NFock= 12 Conv=0.87D-08 -V/T= 1.0071 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 -0.005054359 0.009243040 0.006257689 2 6 0.006910717 -0.004535400 -0.009959806 3 6 0.002902603 -0.003731051 0.002558914 4 6 -0.005787336 0.000190712 -0.000819152 5 6 -0.001644066 -0.004278936 0.001371435 6 6 0.001914616 0.002221196 0.000220887 7 1 -0.000227750 0.000243222 0.000693353 8 1 -0.000034165 -0.000247180 -0.001083329 9 1 0.000045417 -0.000017995 0.000744619 10 1 0.000605438 -0.001066876 0.001798897 11 1 0.002557766 -0.001718643 0.000083505 12 1 -0.002390340 0.000881352 -0.000167940 13 1 0.000016477 0.000000369 0.000170292 14 1 0.000183369 0.001943856 -0.003031866 15 1 -0.000311903 -0.000940633 -0.000674185 16 1 0.000313516 0.001812968 0.001836687 ------------------------------------------------------------------- Cartesian Forces: Max 0.009959806 RMS 0.003084491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009177957 RMS 0.001622424 Search for a saddle point. Step number 22 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- -0.04184 -0.00376 0.00465 0.00749 0.01260 Eigenvalues --- 0.01553 0.01775 0.01949 0.02198 0.02475 Eigenvalues --- 0.02685 0.02851 0.02946 0.03299 0.03966 Eigenvalues --- 0.04258 0.04714 0.05075 0.05704 0.06039 Eigenvalues --- 0.06429 0.07189 0.09388 0.10169 0.10517 Eigenvalues --- 0.11162 0.11559 0.13155 0.23886 0.23935 Eigenvalues --- 0.24026 0.24122 0.24596 0.25147 0.25518 Eigenvalues --- 0.26380 0.26843 0.27405 0.36189 0.37442 Eigenvalues --- 0.45677 0.71080 Eigenvectors required to have negative eigenvalues: R1 R12 D34 D31 D15 1 -0.51665 -0.46697 -0.26155 -0.23085 -0.22707 D18 D13 D32 D5 D4 1 -0.18467 -0.15502 -0.13942 -0.13378 -0.12652 RFO step: Lambda0=1.286469724D-03 Lambda=-1.12640414D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.512 Iteration 1 RMS(Cart)= 0.05017991 RMS(Int)= 0.00413054 Iteration 2 RMS(Cart)= 0.00593695 RMS(Int)= 0.00044172 Iteration 3 RMS(Cart)= 0.00000602 RMS(Int)= 0.00044170 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00044170 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.32763 -0.00918 0.00000 -0.23767 -0.23767 5.08996 R2 2.69044 -0.00036 0.00000 -0.02501 -0.02529 2.66514 R3 2.02327 0.00029 0.00000 0.00155 0.00155 2.02482 R4 2.02871 0.00042 0.00000 0.00307 0.00307 2.03178 R5 2.59964 -0.00591 0.00000 -0.02441 -0.02416 2.57548 R6 2.03376 -0.00004 0.00000 0.00039 0.00039 2.03414 R7 2.03169 -0.00003 0.00000 0.00096 0.00096 2.03265 R8 2.64476 -0.00573 0.00000 -0.00955 -0.00925 2.63551 R9 2.07244 -0.00041 0.00000 -0.00043 -0.00043 2.07201 R10 2.72651 0.00048 0.00000 -0.00654 -0.00645 2.72006 R11 2.05756 -0.00011 0.00000 0.00079 0.00079 2.05836 R12 3.14045 -0.00580 0.00000 0.11349 0.11321 3.25366 R13 2.09065 -0.00032 0.00000 -0.00689 -0.00689 2.08376 R14 2.09143 -0.00064 0.00000 -0.00819 -0.00819 2.08324 R15 2.10036 -0.00071 0.00000 -0.00523 -0.00523 2.09513 R16 2.09290 -0.00081 0.00000 -0.00783 -0.00783 2.08507 A1 1.43396 0.00129 0.00000 0.06229 0.06196 1.49592 A2 1.28136 0.00006 0.00000 -0.04515 -0.04511 1.23625 A3 2.00821 -0.00120 0.00000 -0.00217 -0.00210 2.00611 A4 2.14972 0.00001 0.00000 0.02196 0.02280 2.17252 A5 2.10680 0.00006 0.00000 -0.01386 -0.01456 2.09224 A6 2.02649 -0.00007 0.00000 -0.00787 -0.00808 2.01841 A7 1.48929 0.00023 0.00000 0.03504 0.03565 1.52494 A8 2.12869 -0.00085 0.00000 -0.04613 -0.04685 2.08184 A9 1.19167 0.00133 0.00000 0.02257 0.02290 1.21456 A10 2.12830 0.00015 0.00000 0.00502 0.00567 2.13397 A11 2.16922 -0.00011 0.00000 0.00383 0.00264 2.17187 A12 1.98302 -0.00012 0.00000 -0.01052 -0.01028 1.97274 A13 2.18109 0.00022 0.00000 -0.00932 -0.00985 2.17124 A14 2.06329 -0.00034 0.00000 0.00391 0.00415 2.06743 A15 2.03423 0.00012 0.00000 0.00462 0.00489 2.03912 A16 2.18810 0.00053 0.00000 -0.00511 -0.00595 2.18215 A17 2.05167 -0.00021 0.00000 0.00152 0.00179 2.05347 A18 2.03274 -0.00032 0.00000 -0.00023 0.00001 2.03275 A19 2.01939 -0.00046 0.00000 -0.02143 -0.02227 1.99712 A20 1.92713 0.00044 0.00000 0.01874 0.01872 1.94585 A21 1.99700 0.00007 0.00000 0.02104 0.02021 2.01721 A22 1.87248 -0.00043 0.00000 -0.01451 -0.01424 1.85825 A23 1.74989 0.00018 0.00000 -0.03036 -0.02984 1.72005 A24 1.88518 0.00017 0.00000 0.02351 0.02269 1.90787 A25 1.98686 -0.00046 0.00000 -0.01019 -0.01129 1.97557 A26 1.94234 0.00027 0.00000 0.01887 0.01883 1.96117 A27 2.01562 0.00042 0.00000 0.02659 0.02599 2.04161 A28 1.85122 -0.00010 0.00000 -0.02626 -0.02587 1.82535 A29 1.77190 -0.00022 0.00000 -0.03516 -0.03431 1.73759 A30 1.88129 0.00002 0.00000 0.01923 0.01783 1.89912 D1 1.46754 -0.00013 0.00000 -0.00271 -0.00260 1.46494 D2 -2.63257 -0.00006 0.00000 0.01254 0.01245 -2.62011 D3 -0.79902 0.00073 0.00000 0.02333 0.02300 -0.77602 D4 -2.57959 -0.00076 0.00000 0.01004 0.00990 -2.56969 D5 -0.39651 -0.00070 0.00000 0.02529 0.02495 -0.37156 D6 1.43704 0.00009 0.00000 0.03608 0.03549 1.47253 D7 -0.63231 -0.00065 0.00000 -0.01581 -0.01574 -0.64805 D8 1.55077 -0.00059 0.00000 -0.00056 -0.00069 1.55008 D9 -2.89887 0.00020 0.00000 0.01023 0.00985 -2.88902 D10 -1.09417 0.00143 0.00000 0.05728 0.05761 -1.03656 D11 0.99665 0.00118 0.00000 0.02983 0.02974 1.02639 D12 -3.13459 0.00177 0.00000 0.09220 0.09297 -3.04162 D13 -2.21582 0.00034 0.00000 0.07616 0.07626 -2.13956 D14 -0.12500 0.00009 0.00000 0.04871 0.04840 -0.07660 D15 2.02695 0.00068 0.00000 0.11107 0.11163 2.13858 D16 0.90517 0.00080 0.00000 0.08984 0.08979 0.99496 D17 2.99599 0.00055 0.00000 0.06239 0.06192 3.05791 D18 -1.13525 0.00113 0.00000 0.12476 0.12515 -1.01010 D19 -0.80858 -0.00054 0.00000 -0.01571 -0.01626 -0.82484 D20 2.22642 -0.00046 0.00000 -0.02458 -0.02484 2.20157 D21 -2.99201 0.00029 0.00000 0.01446 0.01394 -2.97807 D22 0.04299 0.00037 0.00000 0.00560 0.00536 0.04835 D23 0.23266 0.00145 0.00000 0.04126 0.04118 0.27384 D24 -3.01552 0.00153 0.00000 0.03239 0.03259 -2.98293 D25 -0.02303 0.00030 0.00000 -0.01769 -0.01765 -0.04068 D26 2.95603 0.00021 0.00000 -0.04655 -0.04634 2.90969 D27 -3.05963 0.00025 0.00000 -0.00894 -0.00917 -3.06880 D28 -0.08057 0.00015 0.00000 -0.03780 -0.03786 -0.11843 D29 0.70572 0.00012 0.00000 0.02320 0.02340 0.72912 D30 2.83631 -0.00044 0.00000 0.00298 0.00279 2.83911 D31 -1.31585 0.00017 0.00000 0.06358 0.06435 -1.25150 D32 -2.27492 0.00021 0.00000 0.05163 0.05163 -2.22329 D33 -0.14432 -0.00036 0.00000 0.03141 0.03102 -0.11330 D34 1.98670 0.00025 0.00000 0.09200 0.09258 2.07928 D35 0.46466 -0.00159 0.00000 -0.10242 -0.10218 0.36248 D36 -1.67694 -0.00157 0.00000 -0.10118 -0.10091 -1.77786 D37 2.64219 -0.00147 0.00000 -0.09936 -0.09928 2.54291 D38 -1.69478 -0.00150 0.00000 -0.10065 -0.10048 -1.79525 D39 2.44680 -0.00149 0.00000 -0.09941 -0.09921 2.34759 D40 0.48275 -0.00139 0.00000 -0.09759 -0.09758 0.38517 D41 2.62190 -0.00162 0.00000 -0.10918 -0.10889 2.51301 D42 0.48030 -0.00160 0.00000 -0.10794 -0.10763 0.37267 D43 -1.48375 -0.00151 0.00000 -0.10612 -0.10600 -1.58975 Item Value Threshold Converged? Maximum Force 0.009178 0.000450 NO RMS Force 0.001622 0.000300 NO Maximum Displacement 0.182476 0.001800 NO RMS Displacement 0.053127 0.001200 NO Predicted change in Energy=-4.772571D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.405890 -1.767477 -0.746863 2 6 0 -1.540692 0.282593 0.581415 3 6 0 -0.774154 1.116153 -0.176906 4 6 0 0.591711 0.944831 -0.400771 5 6 0 1.397534 -0.102320 0.170174 6 6 0 0.645589 -1.651127 0.185817 7 1 0 -1.414432 -2.026934 -0.494646 8 1 0 -2.613893 0.359296 0.613723 9 1 0 -1.270516 1.918283 -0.735865 10 1 0 2.348957 -0.222202 -0.374181 11 1 0 0.299166 -1.782743 1.230745 12 1 0 1.603977 -0.009414 1.249082 13 1 0 1.052431 1.535567 -1.191468 14 1 0 1.532374 -2.286958 0.022218 15 1 0 -0.219448 -1.584242 -1.789770 16 1 0 -1.149599 -0.442116 1.273389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.693490 0.000000 3 C 2.962396 1.362885 0.000000 4 C 2.910601 2.439343 1.394652 0.000000 5 C 2.620314 2.991730 2.514233 1.439393 0.000000 6 C 1.410333 2.945437 3.131306 2.661951 1.721763 7 H 1.071489 2.551033 3.223339 3.586755 3.471784 8 H 3.354047 1.076423 2.140693 3.412908 4.062188 9 H 3.785832 2.117476 1.096459 2.127859 3.467309 10 H 3.180557 4.036998 3.403518 2.109641 1.102678 11 H 2.099589 2.841183 3.396630 3.191721 2.270472 12 H 3.333789 3.228001 2.992633 2.158074 1.102403 13 H 3.637922 3.381915 2.131116 1.089236 2.157739 14 H 2.149003 4.044630 4.115931 3.392377 2.193791 15 H 1.075169 3.294431 3.193926 2.997249 2.941446 16 H 2.528063 1.075632 2.161601 2.785425 2.796503 6 7 8 9 10 6 C 0.000000 7 H 2.201806 0.000000 8 H 3.853457 2.891589 0.000000 9 H 4.154714 3.955204 2.460994 0.000000 10 H 2.292789 4.175484 5.093522 4.220554 0.000000 11 H 1.108696 2.443977 3.668101 4.475383 3.035245 12 H 2.178133 4.027626 4.281361 3.989830 1.798682 13 H 3.495347 4.388894 4.252559 2.397942 2.332100 14 H 1.103373 3.003070 4.954197 5.110277 2.255472 15 H 2.157708 1.816950 3.909921 3.805672 3.233534 16 H 2.422235 2.389086 1.794875 3.102130 3.873337 11 12 13 14 15 11 H 0.000000 12 H 2.201718 0.000000 13 H 4.176806 2.940655 0.000000 14 H 1.798769 2.587958 4.039193 0.000000 15 H 3.071135 3.878090 3.421820 2.616484 0.000000 16 H 1.974340 2.787472 3.851712 3.487384 3.398907 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 -1.063080 1.140869 -0.708332 2 6 0 1.324609 1.002694 0.530511 3 6 0 1.556952 -0.136753 -0.180216 4 6 0 0.644206 -1.182924 -0.312411 5 6 0 -0.649519 -1.235035 0.316407 6 6 0 -1.513949 0.253786 0.291088 7 1 0 -0.705534 2.133574 -0.521818 8 1 0 1.987791 1.849658 0.491434 9 1 0 2.475506 -0.203176 -0.775253 10 1 0 -1.301915 -1.983514 -0.163235 11 1 0 -1.386521 0.667990 1.311580 12 1 0 -0.642695 -1.402121 1.406054 13 1 0 0.844331 -1.935223 -1.074271 14 1 0 -2.542294 -0.133153 0.190005 15 1 0 -1.058444 0.830316 -1.737664 16 1 0 0.534462 1.119828 1.250881 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6944779 3.4008121 2.4223073 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 143.2372177814 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise1\product_minimisedTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999909 -0.005812 0.011966 -0.002402 Ang= -1.55 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) = 0.145925456047 A.U. after 15 cycles NFock= 14 Conv=0.85D-08 -V/T= 1.0070 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 -0.006095888 0.009017924 0.003295678 2 6 -0.001295885 -0.012652348 -0.001220562 3 6 0.004066973 0.005972619 -0.003434626 4 6 0.005912315 -0.004947400 -0.001120700 5 6 -0.006542667 -0.001855485 -0.000351748 6 6 0.005220848 0.003561363 0.003364543 7 1 0.000220564 -0.000628568 0.001093477 8 1 -0.000747642 -0.000310500 -0.001338165 9 1 -0.000027705 0.000377841 -0.000166784 10 1 0.000107045 -0.001168405 0.002217350 11 1 0.003066229 -0.001562797 -0.000401577 12 1 -0.002813250 -0.000183791 -0.000614139 13 1 0.000114213 0.000229047 0.000112059 14 1 0.000194156 0.002877234 -0.003143688 15 1 -0.001375770 -0.000672207 -0.001350622 16 1 -0.000003537 0.001945471 0.003059502 ------------------------------------------------------------------- Cartesian Forces: Max 0.012652348 RMS 0.003480297 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007974141 RMS 0.001895372 Search for a saddle point. Step number 23 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- -0.04040 -0.00235 0.00541 0.00857 0.01286 Eigenvalues --- 0.01551 0.01775 0.01975 0.02207 0.02480 Eigenvalues --- 0.02688 0.02844 0.02947 0.03312 0.03992 Eigenvalues --- 0.04235 0.04812 0.05159 0.05711 0.06034 Eigenvalues --- 0.06457 0.07169 0.09403 0.10099 0.10468 Eigenvalues --- 0.11165 0.11481 0.13256 0.23887 0.23940 Eigenvalues --- 0.24032 0.24120 0.24626 0.25140 0.25528 Eigenvalues --- 0.26384 0.26845 0.27403 0.36395 0.37523 Eigenvalues --- 0.45896 0.71304 Eigenvectors required to have negative eigenvalues: R1 R12 D34 D31 D15 1 0.62097 0.42332 0.23131 0.21158 0.18816 D18 D5 D13 D4 D23 1 0.13933 0.12673 0.12483 0.12398 -0.12283 RFO step: Lambda0=2.302392340D-03 Lambda=-9.19019665D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.798 Iteration 1 RMS(Cart)= 0.08183248 RMS(Int)= 0.00509567 Iteration 2 RMS(Cart)= 0.00555907 RMS(Int)= 0.00147905 Iteration 3 RMS(Cart)= 0.00001380 RMS(Int)= 0.00147898 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00147898 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.08996 -0.00728 0.00000 -0.06292 -0.06234 5.02762 R2 2.66514 0.00294 0.00000 -0.01987 -0.02039 2.64475 R3 2.02482 0.00020 0.00000 0.00337 0.00337 2.02819 R4 2.03178 0.00096 0.00000 0.00663 0.00663 2.03840 R5 2.57548 0.00797 0.00000 0.02578 0.02595 2.60143 R6 2.03414 0.00068 0.00000 0.00072 0.00072 2.03486 R7 2.03265 0.00066 0.00000 -0.00012 -0.00012 2.03253 R8 2.63551 0.00121 0.00000 0.01030 0.01040 2.64591 R9 2.07201 0.00037 0.00000 -0.00347 -0.00347 2.06853 R10 2.72006 -0.00486 0.00000 -0.06167 -0.06170 2.65836 R11 2.05836 0.00009 0.00000 0.00664 0.00664 2.06500 R12 3.25366 -0.00790 0.00000 0.17418 0.17356 3.42722 R13 2.08376 -0.00088 0.00000 -0.00774 -0.00774 2.07602 R14 2.08324 -0.00114 0.00000 -0.01466 -0.01466 2.06858 R15 2.09513 -0.00115 0.00000 -0.01439 -0.01439 2.08074 R16 2.08507 -0.00104 0.00000 -0.01524 -0.01524 2.06984 A1 1.49592 0.00090 0.00000 0.07095 0.06960 1.56553 A2 1.23625 -0.00022 0.00000 -0.01979 -0.02010 1.21615 A3 2.00611 -0.00056 0.00000 -0.02685 -0.02666 1.97944 A4 2.17252 -0.00011 0.00000 0.03474 0.03543 2.20795 A5 2.09224 0.00027 0.00000 -0.00394 -0.00443 2.08781 A6 2.01841 -0.00016 0.00000 -0.03065 -0.03114 1.98727 A7 1.52494 -0.00118 0.00000 0.00427 0.00553 1.53047 A8 2.08184 -0.00066 0.00000 -0.05674 -0.05798 2.02386 A9 1.21456 0.00264 0.00000 0.07676 0.07721 1.29178 A10 2.13397 0.00106 0.00000 -0.00142 -0.00149 2.13248 A11 2.17187 -0.00076 0.00000 -0.00145 -0.00408 2.16779 A12 1.97274 -0.00042 0.00000 -0.00002 0.00211 1.97485 A13 2.17124 -0.00197 0.00000 -0.02152 -0.02433 2.14692 A14 2.06743 0.00121 0.00000 0.01155 0.01295 2.08038 A15 2.03912 0.00074 0.00000 0.00857 0.00993 2.04904 A16 2.18215 -0.00001 0.00000 0.00101 -0.00216 2.17999 A17 2.05347 0.00007 0.00000 -0.01346 -0.01189 2.04158 A18 2.03275 -0.00010 0.00000 0.00904 0.01036 2.04311 A19 1.99712 0.00202 0.00000 -0.00476 -0.00814 1.98898 A20 1.94585 -0.00091 0.00000 0.02430 0.02365 1.96950 A21 2.01721 0.00096 0.00000 0.06181 0.06055 2.07776 A22 1.85825 -0.00127 0.00000 -0.05425 -0.05309 1.80516 A23 1.72005 -0.00147 0.00000 -0.07572 -0.07362 1.64643 A24 1.90787 0.00049 0.00000 0.03146 0.02625 1.93412 A25 1.97557 -0.00026 0.00000 -0.01546 -0.01954 1.95603 A26 1.96117 -0.00023 0.00000 0.03058 0.02997 1.99114 A27 2.04161 0.00128 0.00000 0.04254 0.04049 2.08210 A28 1.82535 0.00064 0.00000 -0.04052 -0.03827 1.78708 A29 1.73759 -0.00168 0.00000 -0.07358 -0.07113 1.66647 A30 1.89912 0.00007 0.00000 0.03735 0.03285 1.93197 D1 1.46494 -0.00075 0.00000 0.00155 -0.00078 1.46416 D2 -2.62011 -0.00049 0.00000 -0.01718 -0.01769 -2.63781 D3 -0.77602 0.00043 0.00000 0.03250 0.02987 -0.74615 D4 -2.56969 -0.00125 0.00000 0.01209 0.01122 -2.55847 D5 -0.37156 -0.00099 0.00000 -0.00665 -0.00570 -0.37725 D6 1.47253 -0.00007 0.00000 0.04303 0.04187 1.51440 D7 -0.64805 -0.00139 0.00000 -0.02418 -0.02470 -0.67276 D8 1.55008 -0.00114 0.00000 -0.04291 -0.04162 1.50846 D9 -2.88902 -0.00022 0.00000 0.00676 0.00595 -2.88307 D10 -1.03656 -0.00030 0.00000 0.12015 0.11963 -0.91693 D11 1.02639 0.00019 0.00000 0.07866 0.07740 1.10379 D12 -3.04162 0.00122 0.00000 0.19940 0.20090 -2.84071 D13 -2.13956 -0.00079 0.00000 0.10333 0.10291 -2.03665 D14 -0.07660 -0.00030 0.00000 0.06183 0.06068 -0.01593 D15 2.13858 0.00073 0.00000 0.18258 0.18418 2.32276 D16 0.99496 -0.00035 0.00000 0.13078 0.13030 1.12525 D17 3.05791 0.00013 0.00000 0.08929 0.08806 -3.13721 D18 -1.01010 0.00116 0.00000 0.21003 0.21157 -0.79853 D19 -0.82484 -0.00077 0.00000 -0.03817 -0.03912 -0.86397 D20 2.20157 -0.00087 0.00000 -0.05240 -0.05275 2.14883 D21 -2.97807 0.00052 0.00000 0.02940 0.02868 -2.94939 D22 0.04835 0.00043 0.00000 0.01517 0.01505 0.06341 D23 0.27384 0.00196 0.00000 0.06384 0.06396 0.33780 D24 -2.98293 0.00187 0.00000 0.04962 0.05034 -2.93259 D25 -0.04068 0.00075 0.00000 -0.01146 -0.01060 -0.05128 D26 2.90969 0.00048 0.00000 -0.03243 -0.03161 2.87808 D27 -3.06880 0.00081 0.00000 0.00233 0.00256 -3.06624 D28 -0.11843 0.00054 0.00000 -0.01864 -0.01845 -0.13689 D29 0.72912 0.00030 0.00000 0.10886 0.10880 0.83792 D30 2.83911 -0.00059 0.00000 0.05241 0.05093 2.89004 D31 -1.25150 0.00010 0.00000 0.16823 0.17022 -1.08128 D32 -2.22329 0.00055 0.00000 0.13181 0.13201 -2.09127 D33 -0.11330 -0.00034 0.00000 0.07536 0.07415 -0.03915 D34 2.07928 0.00034 0.00000 0.19118 0.19344 2.27272 D35 0.36248 -0.00293 0.00000 -0.19255 -0.19255 0.16993 D36 -1.77786 -0.00293 0.00000 -0.19392 -0.19338 -1.97123 D37 2.54291 -0.00260 0.00000 -0.19644 -0.19647 2.34644 D38 -1.79525 -0.00216 0.00000 -0.18025 -0.17946 -1.97471 D39 2.34759 -0.00215 0.00000 -0.18163 -0.18029 2.16731 D40 0.38517 -0.00182 0.00000 -0.18414 -0.18338 0.20179 D41 2.51301 -0.00175 0.00000 -0.16936 -0.17002 2.34299 D42 0.37267 -0.00175 0.00000 -0.17074 -0.17084 0.20183 D43 -1.58975 -0.00142 0.00000 -0.17325 -0.17394 -1.76369 Item Value Threshold Converged? Maximum Force 0.007974 0.000450 NO RMS Force 0.001895 0.000300 NO Maximum Displacement 0.310467 0.001800 NO RMS Displacement 0.081838 0.001200 NO Predicted change in Energy=-6.131559D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.443929 -1.761458 -0.712117 2 6 0 -1.527681 0.296324 0.579888 3 6 0 -0.765100 1.123971 -0.212919 4 6 0 0.610189 0.943055 -0.403385 5 6 0 1.385954 -0.049130 0.223257 6 6 0 0.660193 -1.709406 0.146324 7 1 0 -1.456733 -1.985843 -0.436815 8 1 0 -2.603711 0.336963 0.583149 9 1 0 -1.261112 1.889376 -0.818163 10 1 0 2.371105 -0.179389 -0.245145 11 1 0 0.418806 -1.910895 1.201556 12 1 0 1.471340 -0.046667 1.314564 13 1 0 1.070930 1.483723 -1.233744 14 1 0 1.587634 -2.215748 -0.142074 15 1 0 -0.308068 -1.581756 -1.767006 16 1 0 -1.126701 -0.351929 1.338724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.660500 0.000000 3 C 2.945852 1.376616 0.000000 4 C 2.919053 2.440405 1.400153 0.000000 5 C 2.674970 2.955638 2.488664 1.406741 0.000000 6 C 1.399541 2.999620 3.191949 2.709285 1.813606 7 H 1.073271 2.499400 3.193654 3.584930 3.502488 8 H 3.278069 1.076801 2.152578 3.416101 4.024427 9 H 3.742676 2.136217 1.094620 2.137600 3.442284 10 H 3.262732 4.013417 3.396405 2.094217 1.098585 11 H 2.104468 3.007840 3.551449 3.279862 2.314869 12 H 3.273561 3.106690 2.950468 2.161592 1.094645 13 H 3.619129 3.384074 2.131317 1.092750 2.138160 14 H 2.158374 4.066561 4.085841 3.316883 2.206440 15 H 1.078676 3.243848 3.153572 3.012860 3.029818 16 H 2.580484 1.075569 2.171781 2.780056 2.765753 6 7 8 9 10 6 C 0.000000 7 H 2.213107 0.000000 8 H 3.877049 2.784118 0.000000 9 H 4.192002 3.898848 2.485203 0.000000 10 H 2.328394 4.237021 5.069662 4.219139 0.000000 11 H 1.101081 2.491490 3.817185 4.619898 2.983710 12 H 2.188023 3.924454 4.157905 3.970275 1.805515 13 H 3.502766 4.366012 4.256659 2.403265 2.331035 14 H 1.095310 3.067230 4.960812 5.042271 2.184309 15 H 2.148175 1.803365 3.804561 3.722547 3.385359 16 H 2.541171 2.435392 1.796392 3.113467 3.843573 11 12 13 14 15 11 H 0.000000 12 H 2.143816 0.000000 13 H 4.228403 2.999383 0.000000 14 H 1.806775 2.615383 3.891634 0.000000 15 H 3.073929 3.875418 3.403405 2.576050 0.000000 16 H 2.199496 2.616025 3.849259 3.610290 3.439214 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 -1.060885 1.153781 -0.672252 2 6 0 1.293736 1.013593 0.558343 3 6 0 1.561131 -0.103415 -0.200515 4 6 0 0.666588 -1.173395 -0.324462 5 6 0 -0.568122 -1.271722 0.342432 6 6 0 -1.583235 0.227521 0.237642 7 1 0 -0.700075 2.138630 -0.444658 8 1 0 1.904231 1.899297 0.510131 9 1 0 2.455256 -0.118588 -0.831787 10 1 0 -1.219074 -2.050464 -0.077938 11 1 0 -1.593531 0.579307 1.280964 12 1 0 -0.580167 -1.303466 1.436550 13 1 0 0.852257 -1.883440 -1.134070 14 1 0 -2.515534 -0.294060 -0.004173 15 1 0 -1.012472 0.902674 -1.720176 16 1 0 0.553826 1.051941 1.338030 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6434352 3.3844919 2.4028146 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 142.9639602312 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise1\product_minimisedTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999893 -0.006990 0.004227 -0.012120 Ang= -1.67 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) = 0.140337693082 A.U. after 15 cycles NFock= 14 Conv=0.55D-08 -V/T= 1.0067 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 0.006813022 0.004600785 0.005998402 2 6 0.008960439 0.007214089 -0.010795448 3 6 -0.015875846 -0.008568630 0.011436086 4 6 0.008669598 -0.001902033 -0.004211993 5 6 0.005024365 0.007765458 0.001164710 6 6 -0.014493551 -0.009841138 -0.004249162 7 1 0.001728349 0.001053007 0.003564102 8 1 0.000034642 0.000232005 -0.001184595 9 1 -0.000240403 -0.000878188 0.000096317 10 1 0.001357556 -0.001348076 0.002894887 11 1 0.003078827 -0.000885093 -0.000338936 12 1 -0.004076076 -0.000961306 0.000108446 13 1 -0.000627734 -0.000313806 -0.000399723 14 1 0.000152069 0.003837828 -0.003374337 15 1 -0.001197139 -0.000321109 -0.000599788 16 1 0.000691881 0.000316208 -0.000108966 ------------------------------------------------------------------- Cartesian Forces: Max 0.015875846 RMS 0.005411058 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015593511 RMS 0.002547194 Search for a saddle point. Step number 24 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- -0.04377 -0.00333 0.00536 0.00869 0.01283 Eigenvalues --- 0.01577 0.01777 0.02004 0.02217 0.02486 Eigenvalues --- 0.02686 0.02859 0.02951 0.03320 0.04036 Eigenvalues --- 0.04207 0.04918 0.05240 0.05713 0.06015 Eigenvalues --- 0.06449 0.07142 0.09282 0.09912 0.10415 Eigenvalues --- 0.11106 0.11289 0.13228 0.23892 0.23943 Eigenvalues --- 0.24037 0.24119 0.24647 0.25121 0.25535 Eigenvalues --- 0.26382 0.26846 0.27377 0.36320 0.37703 Eigenvalues --- 0.45878 0.71311 Eigenvectors required to have negative eigenvalues: R1 R12 D34 D31 D15 1 -0.57032 -0.45529 -0.26006 -0.23852 -0.21622 D18 D13 D32 D5 D23 1 -0.16692 -0.13502 -0.13056 -0.11478 0.11461 RFO step: Lambda0=3.447234779D-04 Lambda=-1.30384097D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.486 Iteration 1 RMS(Cart)= 0.05741145 RMS(Int)= 0.00487525 Iteration 2 RMS(Cart)= 0.00701437 RMS(Int)= 0.00067496 Iteration 3 RMS(Cart)= 0.00000797 RMS(Int)= 0.00067494 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00067494 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.02762 -0.00383 0.00000 -0.24451 -0.24446 4.78315 R2 2.64475 -0.01068 0.00000 -0.04196 -0.04245 2.60230 R3 2.02819 -0.00094 0.00000 0.00324 0.00324 2.03143 R4 2.03840 0.00038 0.00000 0.00279 0.00279 2.04119 R5 2.60143 -0.01559 0.00000 -0.02851 -0.02787 2.57356 R6 2.03486 -0.00003 0.00000 0.00415 0.00415 2.03901 R7 2.03253 -0.00001 0.00000 0.00302 0.00302 2.03555 R8 2.64591 0.00825 0.00000 0.00859 0.00918 2.65509 R9 2.06853 -0.00056 0.00000 0.00030 0.00030 2.06884 R10 2.65836 -0.00039 0.00000 -0.01620 -0.01617 2.64219 R11 2.06500 -0.00012 0.00000 -0.00090 -0.00090 2.06410 R12 3.42722 0.00442 0.00000 0.07508 0.07444 3.50166 R13 2.07602 0.00014 0.00000 -0.00576 -0.00576 2.07026 R14 2.06858 -0.00021 0.00000 -0.00751 -0.00751 2.06107 R15 2.08074 -0.00084 0.00000 -0.00678 -0.00678 2.07396 R16 2.06984 -0.00076 0.00000 -0.00666 -0.00666 2.06317 A1 1.56553 0.00195 0.00000 0.05509 0.05477 1.62030 A2 1.21615 -0.00133 0.00000 -0.03420 -0.03247 1.18367 A3 1.97944 -0.00208 0.00000 -0.04543 -0.04644 1.93300 A4 2.20795 -0.00227 0.00000 -0.02290 -0.02234 2.18561 A5 2.08781 0.00150 0.00000 0.01882 0.01972 2.10753 A6 1.98727 0.00077 0.00000 0.00414 0.00268 1.98995 A7 1.53047 0.00090 0.00000 0.01646 0.01595 1.54642 A8 2.02386 -0.00076 0.00000 -0.05342 -0.05359 1.97026 A9 1.29178 -0.00023 0.00000 0.04730 0.04831 1.34009 A10 2.13248 -0.00048 0.00000 0.00335 0.00352 2.13600 A11 2.16779 -0.00008 0.00000 -0.00224 -0.00349 2.16429 A12 1.97485 0.00056 0.00000 -0.00323 -0.00227 1.97258 A13 2.14692 0.00137 0.00000 -0.00593 -0.00621 2.14070 A14 2.08038 -0.00113 0.00000 0.00663 0.00668 2.08706 A15 2.04904 -0.00023 0.00000 -0.00159 -0.00140 2.04764 A16 2.17999 -0.00181 0.00000 -0.01817 -0.01910 2.16089 A17 2.04158 0.00060 0.00000 0.00175 0.00212 2.04370 A18 2.04311 0.00117 0.00000 0.01585 0.01642 2.05953 A19 1.98898 -0.00331 0.00000 -0.03458 -0.03555 1.95343 A20 1.96950 0.00175 0.00000 0.02255 0.02244 1.99193 A21 2.07776 0.00093 0.00000 0.02065 0.01931 2.09707 A22 1.80516 0.00029 0.00000 -0.00755 -0.00663 1.79853 A23 1.64643 -0.00011 0.00000 -0.02614 -0.02581 1.62062 A24 1.93412 -0.00019 0.00000 0.01073 0.00989 1.94401 A25 1.95603 0.00123 0.00000 -0.00327 -0.00455 1.95147 A26 1.99114 0.00039 0.00000 0.02074 0.02075 2.01189 A27 2.08210 0.00029 0.00000 0.02784 0.02707 2.10916 A28 1.78708 -0.00114 0.00000 -0.02961 -0.02948 1.75759 A29 1.66647 -0.00162 0.00000 -0.04005 -0.03857 1.62789 A30 1.93197 0.00035 0.00000 0.00376 0.00201 1.93398 D1 1.46416 0.00163 0.00000 0.00142 0.00144 1.46560 D2 -2.63781 0.00137 0.00000 -0.00098 -0.00097 -2.63878 D3 -0.74615 0.00201 0.00000 0.02265 0.02176 -0.72440 D4 -2.55847 -0.00142 0.00000 -0.04003 -0.04048 -2.59895 D5 -0.37725 -0.00168 0.00000 -0.04242 -0.04289 -0.42014 D6 1.51440 -0.00104 0.00000 -0.01880 -0.02016 1.49424 D7 -0.67276 -0.00049 0.00000 -0.03556 -0.03439 -0.70715 D8 1.50846 -0.00075 0.00000 -0.03796 -0.03680 1.47166 D9 -2.88307 -0.00011 0.00000 -0.01433 -0.01407 -2.89714 D10 -0.91693 0.00119 0.00000 0.05011 0.05069 -0.86625 D11 1.10379 0.00084 0.00000 0.02370 0.02337 1.12716 D12 -2.84071 0.00221 0.00000 0.08734 0.08785 -2.75286 D13 -2.03665 0.00047 0.00000 0.04066 0.04160 -1.99505 D14 -0.01593 0.00012 0.00000 0.01425 0.01429 -0.00164 D15 2.32276 0.00150 0.00000 0.07789 0.07877 2.40152 D16 1.12525 0.00039 0.00000 0.03664 0.03746 1.16271 D17 -3.13721 0.00003 0.00000 0.01023 0.01015 -3.12707 D18 -0.79853 0.00141 0.00000 0.07386 0.07463 -0.72390 D19 -0.86397 -0.00036 0.00000 -0.04037 -0.04091 -0.90487 D20 2.14883 -0.00024 0.00000 -0.04888 -0.04949 2.09933 D21 -2.94939 0.00008 0.00000 0.01231 0.01229 -2.93710 D22 0.06341 0.00021 0.00000 0.00381 0.00371 0.06711 D23 0.33780 0.00005 0.00000 0.03157 0.03142 0.36922 D24 -2.93259 0.00017 0.00000 0.02306 0.02283 -2.90976 D25 -0.05128 0.00060 0.00000 0.00857 0.00797 -0.04331 D26 2.87808 0.00058 0.00000 0.00745 0.00699 2.88507 D27 -3.06624 0.00055 0.00000 0.01635 0.01580 -3.05044 D28 -0.13689 0.00053 0.00000 0.01523 0.01483 -0.12206 D29 0.83792 0.00031 0.00000 0.01946 0.01885 0.85677 D30 2.89004 -0.00039 0.00000 0.00143 0.00087 2.89091 D31 -1.08128 0.00231 0.00000 0.06625 0.06686 -1.01442 D32 -2.09127 0.00039 0.00000 0.02213 0.02145 -2.06982 D33 -0.03915 -0.00031 0.00000 0.00410 0.00347 -0.03568 D34 2.27272 0.00239 0.00000 0.06893 0.06946 2.34217 D35 0.16993 -0.00128 0.00000 -0.10567 -0.10537 0.06457 D36 -1.97123 -0.00167 0.00000 -0.11038 -0.10975 -2.08098 D37 2.34644 -0.00136 0.00000 -0.09738 -0.09719 2.24925 D38 -1.97471 -0.00174 0.00000 -0.10859 -0.10864 -2.08335 D39 2.16731 -0.00214 0.00000 -0.11330 -0.11302 2.05429 D40 0.20179 -0.00183 0.00000 -0.10029 -0.10047 0.10133 D41 2.34299 -0.00157 0.00000 -0.11083 -0.11057 2.23243 D42 0.20183 -0.00196 0.00000 -0.11554 -0.11495 0.08688 D43 -1.76369 -0.00165 0.00000 -0.10253 -0.10240 -1.86608 Item Value Threshold Converged? Maximum Force 0.015594 0.000450 NO RMS Force 0.002547 0.000300 NO Maximum Displacement 0.188136 0.001800 NO RMS Displacement 0.061518 0.001200 NO Predicted change in Energy=-5.996314D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.480460 -1.711618 -0.675772 2 6 0 -1.493935 0.259472 0.546653 3 6 0 -0.755241 1.086785 -0.243643 4 6 0 0.632476 0.939656 -0.406907 5 6 0 1.395652 -0.026651 0.255461 6 6 0 0.643474 -1.714682 0.119905 7 1 0 -1.480372 -1.914539 -0.337258 8 1 0 -2.572775 0.254598 0.529001 9 1 0 -1.261003 1.820537 -0.879535 10 1 0 2.398624 -0.168555 -0.161808 11 1 0 0.467555 -1.945035 1.178431 12 1 0 1.409926 -0.060914 1.345503 13 1 0 1.095979 1.479841 -1.235419 14 1 0 1.573467 -2.169642 -0.226675 15 1 0 -0.407293 -1.509050 -1.734235 16 1 0 -1.082957 -0.339013 1.342392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.531136 0.000000 3 C 2.844873 1.361868 0.000000 4 C 2.887936 2.427664 1.405013 0.000000 5 C 2.688142 2.918283 2.472891 1.398184 0.000000 6 C 1.377076 2.940734 3.152267 2.706134 1.852996 7 H 1.074985 2.346871 3.089098 3.551817 3.490981 8 H 3.113722 1.078995 2.143115 3.408645 3.987774 9 H 3.623104 2.127250 1.094781 2.141166 3.429014 10 H 3.306710 3.979591 3.395503 2.099401 1.095537 11 H 2.095539 3.017687 3.565032 3.295745 2.322377 12 H 3.222411 3.028732 2.920710 2.162524 1.090674 13 H 3.603301 3.372350 2.136617 1.092276 2.140571 14 H 2.151765 3.988432 4.003435 3.253565 2.203743 15 H 1.080153 3.083977 3.013519 2.973059 3.067085 16 H 2.513968 1.077167 2.157732 2.763648 2.724425 6 7 8 9 10 6 C 0.000000 7 H 2.181665 0.000000 8 H 3.793373 2.578547 0.000000 9 H 4.138077 3.780605 2.481306 0.000000 10 H 2.355933 4.257446 5.036971 4.226640 0.000000 11 H 1.097492 2.468331 3.808379 4.626301 2.946379 12 H 2.196471 3.823798 4.077761 3.952785 1.805850 13 H 3.499520 4.355008 4.251371 2.407923 2.359392 14 H 1.091785 3.066470 4.862028 4.937811 2.165512 15 H 2.141082 1.807613 3.594719 3.541960 3.484627 16 H 2.523391 2.336973 1.798204 3.103597 3.796456 11 12 13 14 15 11 H 0.000000 12 H 2.113264 0.000000 13 H 4.236905 3.022192 0.000000 14 H 1.802170 2.635379 3.816318 0.000000 15 H 3.072306 3.858000 3.382619 2.575370 0.000000 16 H 2.238364 2.508349 3.834202 3.587446 3.360230 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 -0.968252 1.176975 -0.648056 2 6 0 1.241738 0.987382 0.571226 3 6 0 1.530241 -0.104166 -0.190334 4 6 0 0.650551 -1.192001 -0.320032 5 6 0 -0.572836 -1.287442 0.350143 6 6 0 -1.579629 0.258381 0.175802 7 1 0 -0.592626 2.135102 -0.337427 8 1 0 1.825023 1.894011 0.526141 9 1 0 2.418514 -0.097197 -0.830231 10 1 0 -1.239662 -2.062588 -0.043165 11 1 0 -1.672800 0.560548 1.226755 12 1 0 -0.604974 -1.250606 1.439721 13 1 0 0.847919 -1.897581 -1.130138 14 1 0 -2.469008 -0.283199 -0.152360 15 1 0 -0.842435 0.976080 -1.701879 16 1 0 0.519171 0.990657 1.370085 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6288261 3.5460882 2.4618803 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 143.7488979884 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise1\product_minimisedTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999910 -0.004261 0.011247 0.005937 Ang= -1.54 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) = 0.135558696545 A.U. after 15 cycles NFock= 14 Conv=0.57D-08 -V/T= 1.0065 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 -0.006843266 0.003189439 -0.001982857 2 6 -0.001189090 -0.000269862 -0.001253864 3 6 -0.006527041 0.002616628 0.001427713 4 6 0.008436872 0.000004626 -0.003406967 5 6 0.007372053 0.012899704 0.000848298 6 6 -0.000914555 -0.014597492 0.003588707 7 1 0.000255262 -0.001880563 0.000921308 8 1 0.000183368 0.000359168 -0.000658334 9 1 -0.000013505 -0.000615828 -0.000290052 10 1 0.001480351 -0.001001039 0.002704581 11 1 0.002621884 -0.001679930 0.000882917 12 1 -0.003936726 -0.001120588 0.000628626 13 1 -0.000537628 -0.000865115 -0.000411592 14 1 0.000837061 0.003118879 -0.003941575 15 1 -0.001116770 -0.000537997 -0.000216591 16 1 -0.000108270 0.000379970 0.001159682 ------------------------------------------------------------------- Cartesian Forces: Max 0.014597492 RMS 0.003874163 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011432025 RMS 0.001948357 Search for a saddle point. Step number 25 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- -0.04334 -0.00575 0.00563 0.00969 0.01394 Eigenvalues --- 0.01590 0.01795 0.02006 0.02219 0.02600 Eigenvalues --- 0.02736 0.02843 0.03043 0.03328 0.04083 Eigenvalues --- 0.04153 0.05024 0.05302 0.05695 0.06002 Eigenvalues --- 0.06497 0.07095 0.09134 0.09826 0.10399 Eigenvalues --- 0.11094 0.11260 0.13238 0.23905 0.23945 Eigenvalues --- 0.24040 0.24117 0.24715 0.25114 0.25559 Eigenvalues --- 0.26384 0.26853 0.27361 0.36216 0.38772 Eigenvalues --- 0.45855 0.71410 Eigenvectors required to have negative eigenvalues: R1 R12 D34 D31 D15 1 0.49471 0.47982 0.28610 0.26369 0.24213 D18 D12 D13 D32 A23 1 0.19404 0.14627 0.14570 0.13745 -0.11933 RFO step: Lambda0=1.157322951D-03 Lambda=-1.31602245D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.563 Iteration 1 RMS(Cart)= 0.07518974 RMS(Int)= 0.00339853 Iteration 2 RMS(Cart)= 0.00385440 RMS(Int)= 0.00129897 Iteration 3 RMS(Cart)= 0.00000472 RMS(Int)= 0.00129896 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00129896 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.78315 0.00125 0.00000 -0.20647 -0.20741 4.57575 R2 2.60230 0.00672 0.00000 0.03593 0.03579 2.63808 R3 2.03143 0.00041 0.00000 0.00112 0.00112 2.03255 R4 2.04119 0.00004 0.00000 0.00137 0.00137 2.04256 R5 2.57356 0.00147 0.00000 0.02616 0.02728 2.60084 R6 2.03901 -0.00017 0.00000 -0.00126 -0.00126 2.03775 R7 2.03555 0.00060 0.00000 0.00268 0.00268 2.03823 R8 2.65509 0.00818 0.00000 0.00192 0.00288 2.65797 R9 2.06884 -0.00024 0.00000 -0.00264 -0.00264 2.06619 R10 2.64219 0.00143 0.00000 0.00509 0.00502 2.64721 R11 2.06410 -0.00034 0.00000 -0.00027 -0.00027 2.06383 R12 3.50166 0.01143 0.00000 0.06911 0.06894 3.57059 R13 2.07026 0.00045 0.00000 -0.00310 -0.00310 2.06717 R14 2.06107 0.00061 0.00000 -0.00385 -0.00385 2.05722 R15 2.07396 0.00078 0.00000 -0.00590 -0.00590 2.06806 R16 2.06317 0.00066 0.00000 -0.00484 -0.00484 2.05833 A1 1.62030 0.00145 0.00000 0.08933 0.08880 1.70910 A2 1.18367 0.00090 0.00000 0.06013 0.06090 1.24457 A3 1.93300 -0.00177 0.00000 -0.11590 -0.11700 1.81600 A4 2.18561 0.00011 0.00000 0.02304 0.01703 2.20264 A5 2.10753 0.00015 0.00000 -0.00449 -0.00193 2.10560 A6 1.98995 -0.00027 0.00000 -0.01924 -0.01698 1.97297 A7 1.54642 0.00096 0.00000 0.02152 0.02131 1.56773 A8 1.97026 -0.00128 0.00000 -0.06838 -0.06768 1.90258 A9 1.34009 0.00096 0.00000 0.07027 0.07122 1.41130 A10 2.13600 0.00011 0.00000 0.00751 0.00749 2.14348 A11 2.16429 -0.00023 0.00000 -0.01527 -0.01768 2.14661 A12 1.97258 -0.00002 0.00000 0.00280 0.00465 1.97723 A13 2.14070 0.00023 0.00000 -0.00305 -0.00294 2.13776 A14 2.08706 -0.00025 0.00000 -0.00315 -0.00313 2.08393 A15 2.04764 0.00002 0.00000 0.00501 0.00483 2.05247 A16 2.16089 0.00000 0.00000 0.00632 0.00515 2.16604 A17 2.04370 -0.00015 0.00000 -0.00223 -0.00152 2.04218 A18 2.05953 0.00011 0.00000 -0.00488 -0.00446 2.05507 A19 1.95343 -0.00124 0.00000 -0.00849 -0.01025 1.94318 A20 1.99193 0.00036 0.00000 0.00764 0.00852 2.00045 A21 2.09707 0.00122 0.00000 0.01052 0.00971 2.10678 A22 1.79853 0.00049 0.00000 -0.00675 -0.00644 1.79208 A23 1.62062 -0.00143 0.00000 -0.02376 -0.02270 1.59793 A24 1.94401 0.00003 0.00000 0.01006 0.00958 1.95359 A25 1.95147 -0.00054 0.00000 -0.01562 -0.01757 1.93390 A26 2.01189 0.00011 0.00000 0.00812 0.00903 2.02092 A27 2.10916 0.00063 0.00000 0.00154 0.00074 2.10990 A28 1.75759 0.00024 0.00000 -0.00159 -0.00167 1.75592 A29 1.62789 -0.00102 0.00000 -0.01427 -0.01265 1.61524 A30 1.93398 0.00021 0.00000 0.01332 0.01295 1.94693 D1 1.46560 -0.00049 0.00000 -0.05002 -0.05227 1.41333 D2 -2.63878 -0.00023 0.00000 -0.04899 -0.05122 -2.69000 D3 -0.72440 0.00023 0.00000 -0.01360 -0.01785 -0.74225 D4 -2.59895 -0.00128 0.00000 -0.08164 -0.07839 -2.67734 D5 -0.42014 -0.00102 0.00000 -0.08061 -0.07734 -0.49748 D6 1.49424 -0.00056 0.00000 -0.04522 -0.04396 1.45028 D7 -0.70715 -0.00081 0.00000 -0.05198 -0.05110 -0.75825 D8 1.47166 -0.00055 0.00000 -0.05094 -0.05005 1.42161 D9 -2.89714 -0.00009 0.00000 -0.01556 -0.01668 -2.91382 D10 -0.86625 0.00124 0.00000 0.08780 0.08980 -0.77645 D11 1.12716 0.00123 0.00000 0.08016 0.08120 1.20837 D12 -2.75286 0.00262 0.00000 0.11750 0.11903 -2.63383 D13 -1.99505 -0.00096 0.00000 -0.04895 -0.04845 -2.04350 D14 -0.00164 -0.00097 0.00000 -0.05658 -0.05705 -0.05869 D15 2.40152 0.00041 0.00000 -0.01925 -0.01922 2.38230 D16 1.16271 0.00015 0.00000 0.00689 0.00777 1.17048 D17 -3.12707 0.00014 0.00000 -0.00075 -0.00083 -3.12789 D18 -0.72390 0.00152 0.00000 0.03659 0.03700 -0.68691 D19 -0.90487 -0.00139 0.00000 -0.03451 -0.03358 -0.93845 D20 2.09933 -0.00140 0.00000 -0.04459 -0.04363 2.05571 D21 -2.93710 -0.00052 0.00000 0.03168 0.03200 -2.90510 D22 0.06711 -0.00053 0.00000 0.02160 0.02195 0.08906 D23 0.36922 0.00053 0.00000 0.07068 0.07060 0.43982 D24 -2.90976 0.00052 0.00000 0.06060 0.06055 -2.84921 D25 -0.04331 -0.00004 0.00000 0.03457 0.03526 -0.00806 D26 2.88507 -0.00031 0.00000 0.02955 0.03012 2.91519 D27 -3.05044 -0.00001 0.00000 0.04502 0.04572 -3.00473 D28 -0.12206 -0.00028 0.00000 0.04001 0.04058 -0.08148 D29 0.85677 -0.00056 0.00000 -0.00898 -0.00869 0.84808 D30 2.89091 -0.00056 0.00000 -0.01848 -0.01848 2.87243 D31 -1.01442 0.00149 0.00000 0.02189 0.02258 -0.99184 D32 -2.06982 -0.00025 0.00000 -0.00424 -0.00386 -2.07368 D33 -0.03568 -0.00025 0.00000 -0.01374 -0.01365 -0.04933 D34 2.34217 0.00180 0.00000 0.02663 0.02741 2.36958 D35 0.06457 -0.00214 0.00000 -0.12718 -0.12627 -0.06170 D36 -2.08098 -0.00214 0.00000 -0.12827 -0.12751 -2.20849 D37 2.24925 -0.00216 0.00000 -0.13849 -0.13775 2.11150 D38 -2.08335 -0.00221 0.00000 -0.12756 -0.12703 -2.21038 D39 2.05429 -0.00221 0.00000 -0.12864 -0.12828 1.92601 D40 0.10133 -0.00223 0.00000 -0.13887 -0.13851 -0.03719 D41 2.23243 -0.00193 0.00000 -0.13051 -0.13007 2.10236 D42 0.08688 -0.00193 0.00000 -0.13160 -0.13131 -0.04443 D43 -1.86608 -0.00195 0.00000 -0.14182 -0.14155 -2.00763 Item Value Threshold Converged? Maximum Force 0.011432 0.000450 NO RMS Force 0.001948 0.000300 NO Maximum Displacement 0.258777 0.001800 NO RMS Displacement 0.075407 0.001200 NO Predicted change in Energy=-6.156440D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.536693 -1.680449 -0.609288 2 6 0 -1.498665 0.242424 0.504380 3 6 0 -0.740876 1.074843 -0.287487 4 6 0 0.655974 0.949961 -0.394983 5 6 0 1.413432 -0.011126 0.286871 6 6 0 0.662703 -1.735280 0.102962 7 1 0 -1.509469 -1.948693 -0.236967 8 1 0 -2.573317 0.187783 0.434146 9 1 0 -1.240485 1.773692 -0.963863 10 1 0 2.428067 -0.148741 -0.098086 11 1 0 0.579725 -2.031921 1.153088 12 1 0 1.377836 -0.079095 1.372798 13 1 0 1.142676 1.502338 -1.201677 14 1 0 1.567281 -2.133339 -0.354962 15 1 0 -0.544232 -1.408737 -1.655430 16 1 0 -1.100843 -0.272468 1.364592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.421381 0.000000 3 C 2.781525 1.376306 0.000000 4 C 2.896107 2.439657 1.406535 0.000000 5 C 2.718957 2.931195 2.479972 1.400841 0.000000 6 C 1.396014 2.957019 3.165324 2.731028 1.889477 7 H 1.075580 2.313159 3.120105 3.621644 3.545690 8 H 2.954130 1.078330 2.159969 3.420042 3.994424 9 H 3.542900 2.137095 1.093381 2.144461 3.434121 10 H 3.375982 3.991892 3.402240 2.106089 1.093899 11 H 2.115630 3.148519 3.670317 3.360648 2.351385 12 H 3.187227 3.021884 2.928662 2.169122 1.088634 13 H 3.647100 3.387432 2.136882 1.092133 2.140013 14 H 2.167140 3.972750 3.952793 3.215404 2.222477 15 H 1.080878 2.881328 2.842200 2.931326 3.091649 16 H 2.489352 1.078583 2.161987 2.770711 2.747974 6 7 8 9 10 6 C 0.000000 7 H 2.208943 0.000000 8 H 3.778846 2.479252 0.000000 9 H 4.131964 3.802220 2.499195 0.000000 10 H 2.382024 4.331663 5.040869 4.231264 0.000000 11 H 1.094370 2.510759 3.922453 4.719888 2.920304 12 H 2.206093 3.797798 4.069877 3.968427 1.808684 13 H 3.523439 4.458043 4.267619 2.410321 2.365629 14 H 1.089223 3.084544 4.811948 4.849660 2.178432 15 H 2.157606 1.798686 3.321503 3.330298 3.584337 16 H 2.615649 2.354080 1.801594 3.102897 3.822033 11 12 13 14 15 11 H 0.000000 12 H 2.121034 0.000000 13 H 4.284019 3.030537 0.000000 14 H 1.805482 2.690904 3.757041 0.000000 15 H 3.088593 3.825239 3.394982 2.583554 0.000000 16 H 2.442277 2.486224 3.843052 3.679482 3.274362 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 -0.865484 1.234838 -0.601926 2 6 0 1.233385 0.969910 0.576060 3 6 0 1.516506 -0.140154 -0.186710 4 6 0 0.630050 -1.226525 -0.297775 5 6 0 -0.609230 -1.298608 0.351336 6 6 0 -1.605762 0.288248 0.108575 7 1 0 -0.549861 2.197027 -0.239370 8 1 0 1.795130 1.887504 0.503535 9 1 0 2.393866 -0.133557 -0.839151 10 1 0 -1.283324 -2.067319 -0.037631 11 1 0 -1.833349 0.544193 1.147970 12 1 0 -0.675590 -1.209770 1.434309 13 1 0 0.834849 -1.955278 -1.085006 14 1 0 -2.431013 -0.244404 -0.362222 15 1 0 -0.607648 1.067809 -1.638227 16 1 0 0.560157 0.947540 1.418440 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5481175 3.6256575 2.4434002 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 143.5903313012 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise1\product_minimisedTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999838 -0.004003 0.012583 0.012232 Ang= -2.06 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) = 0.130772503631 A.U. after 16 cycles NFock= 15 Conv=0.27D-08 -V/T= 1.0062 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 0.001052232 0.008653128 0.007423272 2 6 0.008352800 -0.001752362 -0.008089338 3 6 -0.002194334 -0.002996924 0.005146337 4 6 -0.000905851 0.000209114 -0.003279910 5 6 0.001275944 0.002570252 0.001489830 6 6 -0.010235667 -0.002912184 -0.004505263 7 1 0.002557115 -0.003964275 0.002347937 8 1 0.000771551 0.001365229 -0.000956074 9 1 0.000140429 -0.000669992 -0.000059653 10 1 0.001048953 -0.000770263 0.002903309 11 1 0.002034684 -0.001547417 -0.000350887 12 1 -0.003208657 0.000305624 0.000669709 13 1 -0.000460187 -0.000456736 -0.000160942 14 1 -0.000651115 0.002422285 -0.003580606 15 1 0.000452531 -0.000981256 0.000257661 16 1 -0.000030428 0.000525777 0.000744618 ------------------------------------------------------------------- Cartesian Forces: Max 0.010235667 RMS 0.003373071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010201843 RMS 0.001857010 Search for a saddle point. Step number 26 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- -0.04564 -0.00192 0.00564 0.00998 0.01397 Eigenvalues --- 0.01595 0.01805 0.02024 0.02247 0.02644 Eigenvalues --- 0.02735 0.02885 0.03033 0.03337 0.04108 Eigenvalues --- 0.04255 0.05098 0.05423 0.05736 0.06043 Eigenvalues --- 0.06529 0.07079 0.09105 0.09837 0.10389 Eigenvalues --- 0.11094 0.11270 0.13203 0.23914 0.23951 Eigenvalues --- 0.24049 0.24117 0.24740 0.25114 0.25568 Eigenvalues --- 0.26382 0.26859 0.27354 0.36138 0.39448 Eigenvalues --- 0.45745 0.71654 Eigenvectors required to have negative eigenvalues: R1 R12 D34 D31 D15 1 -0.54245 -0.45843 -0.26994 -0.24848 -0.24155 D18 D13 D32 A23 D23 1 -0.17706 -0.14951 -0.12880 0.11487 0.11464 RFO step: Lambda0=3.475587823D-05 Lambda=-1.16023751D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.574 Iteration 1 RMS(Cart)= 0.06731217 RMS(Int)= 0.00253427 Iteration 2 RMS(Cart)= 0.00287984 RMS(Int)= 0.00117056 Iteration 3 RMS(Cart)= 0.00000315 RMS(Int)= 0.00117056 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00117056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.57575 -0.00565 0.00000 -0.20338 -0.20246 4.37329 R2 2.63808 -0.01020 0.00000 -0.04672 -0.04784 2.59025 R3 2.03255 -0.00051 0.00000 0.00568 0.00568 2.03823 R4 2.04256 -0.00050 0.00000 0.00248 0.00248 2.04505 R5 2.60084 -0.00710 0.00000 -0.01064 -0.00999 2.59085 R6 2.03775 -0.00078 0.00000 0.00028 0.00028 2.03803 R7 2.03823 0.00033 0.00000 0.00446 0.00446 2.04268 R8 2.65797 -0.00288 0.00000 0.00107 0.00185 2.65982 R9 2.06619 -0.00046 0.00000 -0.00219 -0.00219 2.06401 R10 2.64721 -0.00008 0.00000 -0.01545 -0.01526 2.63195 R11 2.06383 -0.00032 0.00000 -0.00258 -0.00258 2.06125 R12 3.57059 0.00153 0.00000 0.12707 0.12561 3.69620 R13 2.06717 0.00005 0.00000 -0.00628 -0.00628 2.06089 R14 2.05722 0.00075 0.00000 -0.00417 -0.00417 2.05305 R15 2.06806 -0.00007 0.00000 -0.00350 -0.00350 2.06456 R16 2.05833 0.00008 0.00000 -0.00217 -0.00217 2.05616 A1 1.70910 -0.00074 0.00000 0.02962 0.02896 1.73806 A2 1.24457 0.00284 0.00000 0.07644 0.07904 1.32361 A3 1.81600 -0.00090 0.00000 -0.04778 -0.04790 1.76809 A4 2.20264 -0.00213 0.00000 -0.01886 -0.02230 2.18034 A5 2.10560 0.00088 0.00000 0.00472 0.00463 2.11023 A6 1.97297 0.00114 0.00000 0.00964 0.01060 1.98357 A7 1.56773 0.00223 0.00000 0.03658 0.03544 1.60317 A8 1.90258 -0.00110 0.00000 -0.05750 -0.05769 1.84489 A9 1.41130 0.00020 0.00000 0.05442 0.05586 1.46717 A10 2.14348 -0.00111 0.00000 -0.00646 -0.00581 2.13767 A11 2.14661 0.00034 0.00000 -0.00034 -0.00262 2.14399 A12 1.97723 0.00051 0.00000 -0.00001 0.00090 1.97813 A13 2.13776 -0.00035 0.00000 -0.02034 -0.02064 2.11712 A14 2.08393 0.00010 0.00000 0.00983 0.00971 2.09364 A15 2.05247 0.00027 0.00000 0.00943 0.00973 2.06220 A16 2.16604 -0.00207 0.00000 -0.03396 -0.03470 2.13133 A17 2.04218 0.00091 0.00000 0.01374 0.01375 2.05593 A18 2.05507 0.00117 0.00000 0.01944 0.02016 2.07523 A19 1.94318 -0.00150 0.00000 -0.04039 -0.04189 1.90129 A20 2.00045 0.00065 0.00000 0.02122 0.02044 2.02089 A21 2.10678 0.00022 0.00000 0.02686 0.02566 2.13244 A22 1.79208 0.00008 0.00000 -0.01266 -0.01063 1.78146 A23 1.59793 0.00039 0.00000 -0.02407 -0.02405 1.57388 A24 1.95359 -0.00014 0.00000 0.00494 0.00386 1.95745 A25 1.93390 0.00194 0.00000 0.01178 0.00792 1.94182 A26 2.02092 -0.00048 0.00000 0.01387 0.01417 2.03509 A27 2.10990 -0.00037 0.00000 0.02382 0.02379 2.13369 A28 1.75592 -0.00077 0.00000 -0.03186 -0.03079 1.72513 A29 1.61524 -0.00103 0.00000 -0.04911 -0.04666 1.56858 A30 1.94693 0.00070 0.00000 0.00516 0.00308 1.95001 D1 1.41333 0.00074 0.00000 -0.00869 -0.00931 1.40402 D2 -2.69000 0.00022 0.00000 -0.01401 -0.01525 -2.70525 D3 -0.74225 0.00086 0.00000 0.00478 0.00245 -0.73979 D4 -2.67734 -0.00148 0.00000 -0.04346 -0.04124 -2.71857 D5 -0.49748 -0.00200 0.00000 -0.04878 -0.04718 -0.54466 D6 1.45028 -0.00137 0.00000 -0.02998 -0.02947 1.42080 D7 -0.75825 0.00039 0.00000 -0.00937 -0.00894 -0.76719 D8 1.42161 -0.00013 0.00000 -0.01469 -0.01488 1.40673 D9 -2.91382 0.00050 0.00000 0.00410 0.00282 -2.91099 D10 -0.77645 0.00210 0.00000 0.08713 0.08822 -0.68823 D11 1.20837 0.00217 0.00000 0.06338 0.06326 1.27162 D12 -2.63383 0.00221 0.00000 0.12859 0.12969 -2.50415 D13 -2.04350 -0.00106 0.00000 -0.03081 -0.02970 -2.07320 D14 -0.05869 -0.00100 0.00000 -0.05456 -0.05466 -0.11335 D15 2.38230 -0.00095 0.00000 0.01064 0.01177 2.39407 D16 1.17048 0.00082 0.00000 0.05095 0.05133 1.22181 D17 -3.12789 0.00089 0.00000 0.02721 0.02637 -3.10152 D18 -0.68691 0.00093 0.00000 0.09241 0.09280 -0.59411 D19 -0.93845 -0.00108 0.00000 -0.05582 -0.05659 -0.99504 D20 2.05571 -0.00089 0.00000 -0.06380 -0.06508 1.99062 D21 -2.90510 -0.00101 0.00000 -0.00951 -0.00940 -2.91450 D22 0.08906 -0.00082 0.00000 -0.01749 -0.01790 0.07116 D23 0.43982 0.00059 0.00000 0.03370 0.03347 0.47329 D24 -2.84921 0.00078 0.00000 0.02572 0.02498 -2.82423 D25 -0.00806 0.00008 0.00000 -0.00245 -0.00420 -0.01225 D26 2.91519 0.00029 0.00000 -0.00381 -0.00556 2.90963 D27 -3.00473 -0.00010 0.00000 0.00531 0.00409 -3.00064 D28 -0.08148 0.00011 0.00000 0.00395 0.00272 -0.07876 D29 0.84808 0.00073 0.00000 0.04662 0.04442 0.89250 D30 2.87243 0.00020 0.00000 0.01607 0.01473 2.88716 D31 -0.99184 0.00118 0.00000 0.09173 0.09200 -0.89984 D32 -2.07368 0.00055 0.00000 0.04871 0.04664 -2.02705 D33 -0.04933 0.00002 0.00000 0.01816 0.01695 -0.03238 D34 2.36958 0.00100 0.00000 0.09382 0.09422 2.46380 D35 -0.06170 -0.00176 0.00000 -0.13882 -0.13896 -0.20066 D36 -2.20849 -0.00167 0.00000 -0.14226 -0.14149 -2.34998 D37 2.11150 -0.00206 0.00000 -0.13269 -0.13273 1.97876 D38 -2.21038 -0.00180 0.00000 -0.13527 -0.13591 -2.34630 D39 1.92601 -0.00171 0.00000 -0.13871 -0.13845 1.78756 D40 -0.03719 -0.00210 0.00000 -0.12914 -0.12969 -0.16687 D41 2.10236 -0.00177 0.00000 -0.13265 -0.13286 1.96950 D42 -0.04443 -0.00168 0.00000 -0.13609 -0.13539 -0.17983 D43 -2.00763 -0.00207 0.00000 -0.12652 -0.12663 -2.13426 Item Value Threshold Converged? Maximum Force 0.010202 0.000450 NO RMS Force 0.001857 0.000300 NO Maximum Displacement 0.225079 0.001800 NO RMS Displacement 0.067708 0.001200 NO Predicted change in Energy=-6.526171D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.585575 -1.656270 -0.573356 2 6 0 -1.441609 0.217126 0.481780 3 6 0 -0.716932 1.056917 -0.324001 4 6 0 0.685187 0.963686 -0.404429 5 6 0 1.408856 0.030930 0.334540 6 6 0 0.627039 -1.740837 0.060073 7 1 0 -1.523256 -1.991927 -0.159307 8 1 0 -2.514008 0.128150 0.409976 9 1 0 -1.230795 1.716143 -1.027080 10 1 0 2.441760 -0.124534 0.021020 11 1 0 0.614064 -2.081319 1.098099 12 1 0 1.285968 -0.077517 1.408536 13 1 0 1.184796 1.496861 -1.214297 14 1 0 1.531056 -2.057089 -0.456302 15 1 0 -0.650408 -1.362461 -1.612882 16 1 0 -1.033027 -0.236669 1.373725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.314243 0.000000 3 C 2.727786 1.371017 0.000000 4 C 2.916769 2.421978 1.407515 0.000000 5 C 2.765624 2.860332 2.450571 1.392769 0.000000 6 C 1.370699 2.879368 3.127490 2.744737 1.955947 7 H 1.078586 2.301646 3.157963 3.697695 3.596264 8 H 2.805343 1.078477 2.151932 3.405322 3.924793 9 H 3.463430 2.137324 1.092225 2.150552 3.414924 10 H 3.444453 3.925504 3.390015 2.109686 1.090575 11 H 2.100848 3.144597 3.693568 3.396277 2.382501 12 H 3.150084 2.895750 2.881012 2.175289 1.086429 13 H 3.672500 3.378225 2.145402 1.090767 2.144307 14 H 2.157425 3.858599 3.842914 3.137398 2.236110 15 H 1.082193 2.740202 2.742085 2.941961 3.158253 16 H 2.450838 1.080942 2.157673 2.748625 2.667266 6 7 8 9 10 6 C 0.000000 7 H 2.175992 0.000000 8 H 3.671745 2.408401 0.000000 9 H 4.072365 3.819469 2.496696 0.000000 10 H 2.430467 4.386459 4.977426 4.239607 0.000000 11 H 1.092517 2.481370 3.891028 4.726585 2.886100 12 H 2.240351 3.743639 3.934366 3.934912 1.806451 13 H 3.523890 4.540726 4.265300 2.432738 2.394763 14 H 1.088074 3.069409 4.678487 4.710720 2.189061 15 H 2.138648 1.808582 3.128399 3.187133 3.709933 16 H 2.596925 2.381479 1.804219 3.101041 3.730486 11 12 13 14 15 11 H 0.000000 12 H 2.136129 0.000000 13 H 4.298405 3.060744 0.000000 14 H 1.804889 2.730640 3.650344 0.000000 15 H 3.076534 3.811771 3.420902 2.564950 0.000000 16 H 2.488295 2.324711 3.823837 3.638330 3.214595 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 -0.954723 1.169888 -0.559180 2 6 0 1.049953 1.063435 0.592195 3 6 0 1.498179 0.033712 -0.194222 4 6 0 0.772921 -1.166961 -0.310336 5 6 0 -0.422285 -1.379055 0.372527 6 6 0 -1.618775 0.132626 0.042431 7 1 0 -0.839454 2.156226 -0.138233 8 1 0 1.468954 2.055880 0.541165 9 1 0 2.352577 0.185922 -0.857390 10 1 0 -1.021407 -2.223251 0.029393 11 1 0 -1.963711 0.300297 1.065417 12 1 0 -0.512643 -1.221027 1.443597 13 1 0 1.053418 -1.855489 -1.108473 14 1 0 -2.291329 -0.522818 -0.507088 15 1 0 -0.615199 1.092784 -1.583836 16 1 0 0.417174 0.909604 1.454958 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5128855 3.7569613 2.4867493 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 144.1297536556 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise1\product_minimisedTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998321 -0.007597 0.007834 -0.056887 Ang= -6.64 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) = 0.125488253401 A.U. after 15 cycles NFock= 14 Conv=0.71D-08 -V/T= 1.0060 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 -0.014596118 0.008128581 -0.002007908 2 6 0.001008747 -0.003428085 -0.003521382 3 6 -0.000982665 0.002589489 0.001092615 4 6 0.000830171 -0.001823626 -0.001454542 5 6 0.005534325 0.006463417 0.000455249 6 6 0.009084375 -0.009643291 0.005511793 7 1 0.001211099 -0.002477854 0.000812809 8 1 -0.000159476 0.001312416 -0.000325757 9 1 0.000262706 -0.000550175 -0.000242035 10 1 0.001173111 -0.000991180 0.002654025 11 1 0.002729445 -0.001357351 0.000342849 12 1 -0.003737417 -0.000225379 -0.000329489 13 1 -0.000377667 -0.000497085 -0.000069160 14 1 -0.000619604 0.003371042 -0.003243280 15 1 -0.000621702 -0.001284688 -0.000368146 16 1 -0.000739330 0.000413769 0.000692358 ------------------------------------------------------------------- Cartesian Forces: Max 0.014596118 RMS 0.003739847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012800616 RMS 0.001757778 Search for a saddle point. Step number 27 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- -0.04559 -0.00144 0.00567 0.01025 0.01409 Eigenvalues --- 0.01592 0.01811 0.02065 0.02256 0.02665 Eigenvalues --- 0.02749 0.02909 0.03041 0.03341 0.04052 Eigenvalues --- 0.04303 0.05128 0.05492 0.05752 0.06050 Eigenvalues --- 0.06577 0.07009 0.08948 0.09839 0.10368 Eigenvalues --- 0.11034 0.11262 0.13088 0.23924 0.23958 Eigenvalues --- 0.24057 0.24116 0.24765 0.25135 0.25571 Eigenvalues --- 0.26379 0.26860 0.27333 0.35949 0.40282 Eigenvalues --- 0.45699 0.71691 Eigenvectors required to have negative eigenvalues: R1 R12 D34 D31 D15 1 -0.53800 -0.46265 -0.27626 -0.25433 -0.24171 D18 D13 D32 D12 A23 1 -0.18215 -0.14346 -0.12842 -0.11857 0.11564 RFO step: Lambda0=6.213679561D-07 Lambda=-1.03264958D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.622 Iteration 1 RMS(Cart)= 0.06789206 RMS(Int)= 0.00330392 Iteration 2 RMS(Cart)= 0.00341280 RMS(Int)= 0.00128926 Iteration 3 RMS(Cart)= 0.00000755 RMS(Int)= 0.00128924 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00128924 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.37329 -0.00198 0.00000 -0.19449 -0.19557 4.17771 R2 2.59025 0.01280 0.00000 0.04742 0.04680 2.63704 R3 2.03823 0.00003 0.00000 -0.00020 -0.00020 2.03803 R4 2.04505 0.00004 0.00000 -0.00282 -0.00282 2.04223 R5 2.59085 0.00047 0.00000 0.01353 0.01482 2.60567 R6 2.03803 0.00007 0.00000 -0.00131 -0.00131 2.03671 R7 2.04268 0.00012 0.00000 0.00343 0.00343 2.04611 R8 2.65982 0.00215 0.00000 0.00313 0.00438 2.66420 R9 2.06401 -0.00030 0.00000 -0.00396 -0.00396 2.06005 R10 2.63195 0.00117 0.00000 -0.00986 -0.00983 2.62212 R11 2.06125 -0.00036 0.00000 0.00125 0.00125 2.06250 R12 3.69620 0.00428 0.00000 0.12435 0.12419 3.82039 R13 2.06089 0.00049 0.00000 -0.00668 -0.00668 2.05420 R14 2.05305 0.00012 0.00000 -0.00534 -0.00534 2.04771 R15 2.06456 0.00072 0.00000 -0.01011 -0.01011 2.05445 R16 2.05616 0.00004 0.00000 -0.01034 -0.01034 2.04582 A1 1.73806 0.00121 0.00000 0.07855 0.07848 1.81654 A2 1.32361 0.00134 0.00000 0.06615 0.06971 1.39332 A3 1.76809 -0.00115 0.00000 -0.06853 -0.06866 1.69943 A4 2.18034 -0.00013 0.00000 -0.02313 -0.02884 2.15151 A5 2.11023 -0.00030 0.00000 -0.01150 -0.01092 2.09931 A6 1.98357 0.00022 0.00000 0.02267 0.02366 2.00723 A7 1.60317 0.00014 0.00000 0.02646 0.02580 1.62897 A8 1.84489 -0.00022 0.00000 -0.03243 -0.03179 1.81310 A9 1.46717 0.00111 0.00000 0.04496 0.04627 1.51343 A10 2.13767 0.00028 0.00000 0.01073 0.01098 2.14864 A11 2.14399 -0.00055 0.00000 -0.03325 -0.03480 2.10919 A12 1.97813 0.00001 0.00000 0.01189 0.01205 1.99018 A13 2.11712 0.00013 0.00000 -0.00474 -0.00467 2.11245 A14 2.09364 -0.00001 0.00000 0.00064 0.00056 2.09421 A15 2.06220 -0.00011 0.00000 0.00103 0.00081 2.06302 A16 2.13133 0.00227 0.00000 0.02033 0.01908 2.15041 A17 2.05593 -0.00122 0.00000 -0.01319 -0.01246 2.04347 A18 2.07523 -0.00095 0.00000 -0.00551 -0.00501 2.07022 A19 1.90129 -0.00114 0.00000 -0.04051 -0.04147 1.85982 A20 2.02089 0.00076 0.00000 0.03338 0.03390 2.05479 A21 2.13244 0.00004 0.00000 0.00202 -0.00152 2.13093 A22 1.78146 0.00029 0.00000 0.00124 0.00165 1.78310 A23 1.57388 -0.00057 0.00000 -0.04559 -0.04526 1.52862 A24 1.95745 0.00007 0.00000 0.01650 0.01554 1.97299 A25 1.94182 -0.00181 0.00000 -0.02672 -0.02923 1.91260 A26 2.03509 0.00088 0.00000 0.02299 0.02384 2.05893 A27 2.13369 -0.00013 0.00000 -0.01088 -0.01324 2.12045 A28 1.72513 0.00043 0.00000 -0.00811 -0.00785 1.71728 A29 1.56858 0.00004 0.00000 -0.03391 -0.03263 1.53594 A30 1.95001 0.00011 0.00000 0.03064 0.02979 1.97980 D1 1.40402 -0.00115 0.00000 -0.05280 -0.05492 1.34910 D2 -2.70525 -0.00085 0.00000 -0.03931 -0.04175 -2.74701 D3 -0.73979 -0.00055 0.00000 -0.01536 -0.01840 -0.75819 D4 -2.71857 -0.00147 0.00000 -0.08938 -0.08653 -2.80510 D5 -0.54466 -0.00117 0.00000 -0.07589 -0.07337 -0.61802 D6 1.42080 -0.00087 0.00000 -0.05194 -0.05001 1.37079 D7 -0.76719 -0.00087 0.00000 -0.04515 -0.04485 -0.81203 D8 1.40673 -0.00056 0.00000 -0.03166 -0.03168 1.37505 D9 -2.91099 -0.00026 0.00000 -0.00770 -0.00833 -2.91933 D10 -0.68823 0.00121 0.00000 0.08697 0.08856 -0.59967 D11 1.27162 0.00104 0.00000 0.07224 0.07240 1.34403 D12 -2.50415 0.00258 0.00000 0.15738 0.15820 -2.34595 D13 -2.07320 -0.00124 0.00000 -0.04613 -0.04412 -2.11732 D14 -0.11335 -0.00141 0.00000 -0.06085 -0.06027 -0.17362 D15 2.39407 0.00013 0.00000 0.02428 0.02552 2.41959 D16 1.22181 0.00052 0.00000 0.05280 0.05360 1.27540 D17 -3.10152 0.00034 0.00000 0.03807 0.03744 -3.06408 D18 -0.59411 0.00189 0.00000 0.12321 0.12323 -0.47087 D19 -0.99504 -0.00109 0.00000 -0.01700 -0.01625 -1.01129 D20 1.99062 -0.00108 0.00000 -0.04024 -0.03935 1.95127 D21 -2.91450 -0.00100 0.00000 0.00132 0.00150 -2.91300 D22 0.07116 -0.00099 0.00000 -0.02192 -0.02160 0.04956 D23 0.47329 0.00034 0.00000 0.05474 0.05410 0.52739 D24 -2.82423 0.00035 0.00000 0.03150 0.03100 -2.79323 D25 -0.01225 -0.00056 0.00000 -0.01345 -0.01304 -0.02529 D26 2.90963 -0.00012 0.00000 -0.00579 -0.00523 2.90440 D27 -3.00064 -0.00058 0.00000 0.00941 0.00967 -2.99097 D28 -0.07876 -0.00014 0.00000 0.01707 0.01748 -0.06127 D29 0.89250 0.00004 0.00000 0.01672 0.01763 0.91013 D30 2.88716 0.00008 0.00000 0.01038 0.01039 2.89755 D31 -0.89984 0.00158 0.00000 0.10336 0.10420 -0.79564 D32 -2.02705 -0.00038 0.00000 0.00986 0.01054 -2.01651 D33 -0.03238 -0.00034 0.00000 0.00352 0.00330 -0.02908 D34 2.46380 0.00115 0.00000 0.09650 0.09712 2.56092 D35 -0.20066 -0.00103 0.00000 -0.11244 -0.11155 -0.31221 D36 -2.34998 -0.00150 0.00000 -0.12275 -0.12217 -2.47216 D37 1.97876 -0.00164 0.00000 -0.14767 -0.14688 1.83188 D38 -2.34630 -0.00152 0.00000 -0.13251 -0.13194 -2.47824 D39 1.78756 -0.00199 0.00000 -0.14282 -0.14256 1.64500 D40 -0.16687 -0.00213 0.00000 -0.16774 -0.16728 -0.33415 D41 1.96950 -0.00149 0.00000 -0.13894 -0.13782 1.83168 D42 -0.17983 -0.00196 0.00000 -0.14925 -0.14844 -0.32827 D43 -2.13426 -0.00210 0.00000 -0.17417 -0.17315 -2.30742 Item Value Threshold Converged? Maximum Force 0.012801 0.000450 NO RMS Force 0.001758 0.000300 NO Maximum Displacement 0.230426 0.001800 NO RMS Displacement 0.067690 0.001200 NO Predicted change in Energy=-6.357741D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.639421 -1.623087 -0.516374 2 6 0 -1.442818 0.199630 0.442624 3 6 0 -0.701208 1.044063 -0.356255 4 6 0 0.705545 0.959179 -0.394602 5 6 0 1.433908 0.061207 0.372516 6 6 0 0.633773 -1.764809 0.036986 7 1 0 -1.530635 -2.024679 -0.060765 8 1 0 -2.511164 0.090354 0.351465 9 1 0 -1.199526 1.674822 -1.092602 10 1 0 2.477948 -0.095040 0.113251 11 1 0 0.709620 -2.159356 1.047190 12 1 0 1.230571 -0.093767 1.425527 13 1 0 1.213433 1.488410 -1.202798 14 1 0 1.496187 -1.987894 -0.578238 15 1 0 -0.755283 -1.302698 -1.541966 16 1 0 -1.037814 -0.185145 1.370135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.210751 0.000000 3 C 2.672666 1.378862 0.000000 4 C 2.914079 2.427617 1.409833 0.000000 5 C 2.815255 2.880907 2.460860 1.387564 0.000000 6 C 1.395462 2.887177 3.134736 2.758900 2.021665 7 H 1.078480 2.282250 3.192560 3.743709 3.650639 8 H 2.681873 1.077782 2.164802 3.414482 3.945235 9 H 3.394401 2.142966 1.090131 2.151429 3.418377 10 H 3.528363 3.945596 3.409549 2.123842 1.087038 11 H 2.133595 3.250124 3.771205 3.435701 2.431189 12 H 3.099462 2.863422 2.863769 2.167306 1.083603 13 H 3.685873 3.379946 2.140077 1.091429 2.137085 14 H 2.167425 3.803311 3.751077 3.056808 2.259785 15 H 1.080700 2.582304 2.629852 2.926867 3.212170 16 H 2.405267 1.082754 2.145852 2.731863 2.676816 6 7 8 9 10 6 C 0.000000 7 H 2.182143 0.000000 8 H 3.664853 2.367432 0.000000 9 H 4.058080 3.854949 2.513217 0.000000 10 H 2.488961 4.452250 4.998235 4.255621 0.000000 11 H 1.087167 2.502887 3.989821 4.787951 2.874130 12 H 2.253130 3.682627 3.897189 3.921002 1.810530 13 H 3.529377 4.601733 4.271172 2.422657 2.416257 14 H 1.082601 3.070957 4.608939 4.576782 2.241631 15 H 2.153164 1.821094 2.934074 3.043831 3.827789 16 H 2.658350 2.382065 1.812277 3.090421 3.734764 11 12 13 14 15 11 H 0.000000 12 H 2.163605 0.000000 13 H 4.315376 3.067845 0.000000 14 H 1.813864 2.770081 3.543264 0.000000 15 H 3.095729 3.769768 3.432370 2.543105 0.000000 16 H 2.656187 2.270900 3.806427 3.669772 3.131945 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 -0.889182 1.211371 -0.506972 2 6 0 1.027143 1.065444 0.585652 3 6 0 1.486010 0.026154 -0.195743 4 6 0 0.763189 -1.179896 -0.298714 5 6 0 -0.420478 -1.417275 0.385330 6 6 0 -1.641455 0.142960 -0.017176 7 1 0 -0.863652 2.181681 -0.036904 8 1 0 1.430826 2.063444 0.534170 9 1 0 2.324972 0.183460 -0.873816 10 1 0 -1.023383 -2.266333 0.073468 11 1 0 -2.095230 0.246921 0.965277 12 1 0 -0.536352 -1.177765 1.435761 13 1 0 1.052136 -1.865766 -1.097030 14 1 0 -2.194823 -0.509983 -0.680105 15 1 0 -0.481395 1.177456 -1.507208 16 1 0 0.435539 0.874331 1.472126 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4262835 3.8375384 2.4709036 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 144.0549211793 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise1\product_minimisedTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999952 -0.004810 0.008025 0.002746 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) = 0.120874920704 A.U. after 16 cycles NFock= 15 Conv=0.19D-08 -V/T= 1.0058 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 0.005368267 0.005761932 0.010791362 2 6 0.007564091 -0.004813649 -0.004297752 3 6 0.002315909 0.000044570 0.001691606 4 6 -0.003094958 0.001936518 -0.004231870 5 6 -0.000743310 -0.001349277 0.002389760 6 6 -0.009762965 0.000872729 -0.006030469 7 1 0.001125687 -0.002855094 -0.000124418 8 1 -0.000043465 0.002041900 -0.000521337 9 1 0.000056393 0.000113242 -0.000215759 10 1 0.000442291 -0.000523033 0.001962340 11 1 0.001541700 -0.000740039 -0.000838259 12 1 -0.001977847 0.000480755 0.000958680 13 1 0.000082879 0.000190189 -0.000091436 14 1 -0.000328928 0.001628202 -0.002296568 15 1 -0.000562849 -0.002544894 -0.000815034 16 1 -0.001982896 -0.000244051 0.001669155 ------------------------------------------------------------------- Cartesian Forces: Max 0.010791362 RMS 0.003248686 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011155090 RMS 0.001687158 Search for a saddle point. Step number 28 out of a maximum of 99 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 --- -0.04547 0.00012 0.00565 0.01027 0.01421 Eigenvalues --- 0.01593 0.01816 0.02098 0.02266 0.02670 Eigenvalues --- 0.02752 0.02948 0.03044 0.03406 0.04016 Eigenvalues --- 0.04349 0.05152 0.05521 0.05790 0.06051 Eigenvalues --- 0.06627 0.06929 0.08802 0.09923 0.10352 Eigenvalues --- 0.10981 0.11303 0.12992 0.23932 0.23967 Eigenvalues --- 0.24067 0.24116 0.24773 0.25174 0.25574 Eigenvalues --- 0.26376 0.26862 0.27320 0.35834 0.40868 Eigenvalues --- 0.45696 0.71704 Eigenvectors required to have negative eigenvalues: R1 R12 D34 D31 D15 1 -0.55723 -0.45094 -0.26941 -0.24771 -0.23809 D18 D13 D32 D23 A23 1 -0.17238 -0.14005 -0.12592 0.11994 0.11321 RFO step: Lambda0=8.094248566D-05 Lambda=-7.96676105D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.724 Iteration 1 RMS(Cart)= 0.07574543 RMS(Int)= 0.00330426 Iteration 2 RMS(Cart)= 0.00379698 RMS(Int)= 0.00151899 Iteration 3 RMS(Cart)= 0.00000526 RMS(Int)= 0.00151898 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00151898 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.17771 -0.00349 0.00000 -0.15609 -0.15453 4.02318 R2 2.63704 -0.01116 0.00000 -0.05748 -0.05854 2.57850 R3 2.03803 0.00008 0.00000 0.00904 0.00904 2.04707 R4 2.04223 0.00008 0.00000 0.00709 0.00709 2.04932 R5 2.60567 -0.00102 0.00000 0.00373 0.00420 2.60987 R6 2.03671 -0.00012 0.00000 0.00546 0.00546 2.04217 R7 2.04611 0.00077 0.00000 0.00580 0.00580 2.05191 R8 2.66420 -0.00503 0.00000 -0.00219 -0.00146 2.66274 R9 2.06005 0.00019 0.00000 -0.00055 -0.00055 2.05950 R10 2.62212 0.00155 0.00000 -0.00497 -0.00464 2.61748 R11 2.06250 0.00020 0.00000 -0.00176 -0.00176 2.06075 R12 3.82039 -0.00023 0.00000 0.14081 0.13890 3.95929 R13 2.05420 0.00003 0.00000 -0.00479 -0.00479 2.04942 R14 2.04771 0.00123 0.00000 -0.00025 -0.00025 2.04746 R15 2.05445 -0.00040 0.00000 -0.00318 -0.00318 2.05126 R16 2.04582 0.00071 0.00000 0.00179 0.00179 2.04761 A1 1.81654 -0.00129 0.00000 0.01782 0.01563 1.83217 A2 1.39332 0.00270 0.00000 0.12347 0.12538 1.51870 A3 1.69943 0.00051 0.00000 -0.02612 -0.02491 1.67452 A4 2.15151 -0.00076 0.00000 -0.01787 -0.02258 2.12892 A5 2.09931 0.00025 0.00000 0.00374 0.00251 2.10182 A6 2.00723 0.00008 0.00000 -0.01385 -0.01549 1.99174 A7 1.62897 0.00235 0.00000 0.05112 0.04947 1.67844 A8 1.81310 -0.00028 0.00000 -0.03646 -0.03622 1.77688 A9 1.51343 0.00008 0.00000 0.05966 0.05994 1.57337 A10 2.14864 -0.00159 0.00000 -0.01601 -0.01550 2.13314 A11 2.10919 0.00122 0.00000 0.01470 0.01124 2.12044 A12 1.99018 -0.00020 0.00000 -0.01905 -0.01895 1.97123 A13 2.11245 -0.00069 0.00000 -0.02364 -0.02418 2.08827 A14 2.09421 0.00047 0.00000 0.01123 0.01110 2.10531 A15 2.06302 0.00023 0.00000 0.01057 0.01102 2.07404 A16 2.15041 -0.00285 0.00000 -0.04287 -0.04344 2.10697 A17 2.04347 0.00139 0.00000 0.02328 0.02310 2.06657 A18 2.07022 0.00146 0.00000 0.02027 0.02097 2.09119 A19 1.85982 0.00001 0.00000 -0.04288 -0.04512 1.81470 A20 2.05479 -0.00022 0.00000 0.01578 0.01490 2.06969 A21 2.13093 0.00032 0.00000 0.02255 0.02131 2.15224 A22 1.78310 -0.00006 0.00000 -0.00636 -0.00349 1.77961 A23 1.52862 -0.00001 0.00000 -0.02521 -0.02541 1.50321 A24 1.97299 -0.00005 0.00000 0.00129 0.00041 1.97340 A25 1.91260 0.00197 0.00000 0.01646 0.01067 1.92326 A26 2.05893 -0.00057 0.00000 0.01803 0.01797 2.07690 A27 2.12045 0.00010 0.00000 0.02937 0.02931 2.14977 A28 1.71728 -0.00122 0.00000 -0.05444 -0.05194 1.66534 A29 1.53594 -0.00061 0.00000 -0.04427 -0.04131 1.49463 A30 1.97980 0.00035 0.00000 -0.00779 -0.01063 1.96917 D1 1.34910 0.00029 0.00000 -0.04348 -0.04435 1.30475 D2 -2.74701 -0.00065 0.00000 -0.05183 -0.05357 -2.80057 D3 -0.75819 -0.00086 0.00000 -0.05857 -0.06139 -0.81958 D4 -2.80510 0.00007 0.00000 -0.04023 -0.03801 -2.84311 D5 -0.61802 -0.00087 0.00000 -0.04858 -0.04723 -0.66525 D6 1.37079 -0.00108 0.00000 -0.05532 -0.05505 1.31574 D7 -0.81203 0.00024 0.00000 -0.04314 -0.04225 -0.85428 D8 1.37505 -0.00070 0.00000 -0.05149 -0.05147 1.32358 D9 -2.91933 -0.00091 0.00000 -0.05823 -0.05929 -2.97862 D10 -0.59967 0.00180 0.00000 0.13012 0.13042 -0.46925 D11 1.34403 0.00131 0.00000 0.08293 0.08205 1.42608 D12 -2.34595 0.00118 0.00000 0.16096 0.16182 -2.18413 D13 -2.11732 -0.00049 0.00000 -0.02757 -0.02638 -2.14370 D14 -0.17362 -0.00098 0.00000 -0.07475 -0.07474 -0.24836 D15 2.41959 -0.00111 0.00000 0.00327 0.00502 2.42461 D16 1.27540 0.00166 0.00000 0.11168 0.11138 1.38678 D17 -3.06408 0.00116 0.00000 0.06449 0.06302 -3.00107 D18 -0.47087 0.00104 0.00000 0.14252 0.14278 -0.32810 D19 -1.01129 -0.00049 0.00000 -0.05723 -0.05798 -1.06927 D20 1.95127 -0.00039 0.00000 -0.06821 -0.06977 1.88151 D21 -2.91300 -0.00136 0.00000 -0.04417 -0.04372 -2.95672 D22 0.04956 -0.00126 0.00000 -0.05515 -0.05550 -0.00594 D23 0.52739 0.00105 0.00000 0.04333 0.04343 0.57082 D24 -2.79323 0.00115 0.00000 0.03234 0.03164 -2.76159 D25 -0.02529 -0.00015 0.00000 -0.00803 -0.01001 -0.03530 D26 2.90440 0.00004 0.00000 -0.00136 -0.00369 2.90071 D27 -2.99097 -0.00028 0.00000 0.00261 0.00147 -2.98949 D28 -0.06127 -0.00008 0.00000 0.00929 0.00779 -0.05348 D29 0.91013 0.00029 0.00000 0.05184 0.04861 0.95874 D30 2.89755 0.00009 0.00000 0.02233 0.02056 2.91811 D31 -0.79564 0.00017 0.00000 0.10333 0.10322 -0.69242 D32 -2.01651 0.00011 0.00000 0.04488 0.04211 -1.97439 D33 -0.02908 -0.00009 0.00000 0.01537 0.01406 -0.01502 D34 2.56092 -0.00001 0.00000 0.09637 0.09672 2.65764 D35 -0.31221 -0.00195 0.00000 -0.16848 -0.16905 -0.48126 D36 -2.47216 -0.00148 0.00000 -0.16720 -0.16673 -2.63889 D37 1.83188 -0.00172 0.00000 -0.15147 -0.15202 1.67986 D38 -2.47824 -0.00167 0.00000 -0.16347 -0.16426 -2.64250 D39 1.64500 -0.00120 0.00000 -0.16220 -0.16194 1.48306 D40 -0.33415 -0.00144 0.00000 -0.14646 -0.14723 -0.48138 D41 1.83168 -0.00162 0.00000 -0.15904 -0.15926 1.67242 D42 -0.32827 -0.00114 0.00000 -0.15777 -0.15694 -0.48521 D43 -2.30742 -0.00138 0.00000 -0.14203 -0.14223 -2.44965 Item Value Threshold Converged? Maximum Force 0.011155 0.000450 NO RMS Force 0.001687 0.000300 NO Maximum Displacement 0.260304 0.001800 NO RMS Displacement 0.075919 0.001200 NO Predicted change in Energy=-5.517190D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.687146 -1.621327 -0.470683 2 6 0 -1.379543 0.182321 0.423734 3 6 0 -0.666690 1.036765 -0.394285 4 6 0 0.741177 0.979551 -0.404024 5 6 0 1.419564 0.104621 0.428333 6 6 0 0.593982 -1.767087 -0.024276 7 1 0 -1.522349 -2.114546 0.011639 8 1 0 -2.451575 0.070565 0.345577 9 1 0 -1.174013 1.627153 -1.157057 10 1 0 2.475670 -0.066673 0.250998 11 1 0 0.763147 -2.194225 0.959190 12 1 0 1.123204 -0.093960 1.451388 13 1 0 1.275501 1.488261 -1.207081 14 1 0 1.442520 -1.888806 -0.687031 15 1 0 -0.881139 -1.320670 -1.494406 16 1 0 -0.989192 -0.140754 1.384078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.128977 0.000000 3 C 2.659269 1.381083 0.000000 4 C 2.968015 2.412097 1.409062 0.000000 5 C 2.867988 2.800189 2.428590 1.385109 0.000000 6 C 1.364483 2.809930 3.096415 2.776669 2.095168 7 H 1.083265 2.337909 3.290546 3.856133 3.708529 8 H 2.577205 1.080671 2.160267 3.403207 3.872173 9 H 3.355707 2.151437 1.089842 2.157406 3.399736 10 H 3.597385 3.867105 3.392402 2.128874 1.084504 11 H 2.115680 3.244350 3.783600 3.454228 2.448957 12 H 3.050340 2.719586 2.808695 2.177366 1.083469 13 H 3.750174 3.378505 2.153275 1.090500 2.147043 14 H 2.157274 3.672521 3.618485 2.966386 2.284363 15 H 1.084452 2.487297 2.610317 3.018585 3.319881 16 H 2.392376 1.085824 2.157113 2.728840 2.603029 6 7 8 9 10 6 C 0.000000 7 H 2.144965 0.000000 8 H 3.576195 2.397850 0.000000 9 H 3.991223 3.935417 2.512577 0.000000 10 H 2.551065 4.498359 4.930063 4.262846 0.000000 11 H 1.085482 2.475418 3.979979 4.778496 2.821480 12 H 2.292818 3.626927 3.745521 3.878585 1.808548 13 H 3.529984 4.721596 4.279218 2.453959 2.446266 14 H 1.083548 3.054431 4.479887 4.407850 2.295096 15 H 2.129917 1.819220 2.790581 2.981483 3.985863 16 H 2.671115 2.462458 1.806019 3.101133 3.646180 11 12 13 14 15 11 H 0.000000 12 H 2.187011 0.000000 13 H 4.303016 3.097430 0.000000 14 H 1.806896 2.810031 3.420955 0.000000 15 H 3.080082 3.768276 3.552991 2.524682 0.000000 16 H 2.732758 2.113986 3.807444 3.641209 3.112803 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 -1.296134 0.818969 -0.443959 2 6 0 0.494846 1.315797 0.594354 3 6 0 1.343322 0.588022 -0.216708 4 6 0 1.182943 -0.808169 -0.318608 5 6 0 0.210381 -1.464299 0.417698 6 6 0 -1.563547 -0.470960 -0.088450 7 1 0 -1.755225 1.660185 0.061071 8 1 0 0.467672 2.395999 0.577780 9 1 0 2.015716 1.091882 -0.910804 10 1 0 -0.027167 -2.491725 0.164487 11 1 0 -2.062140 -0.663859 0.856254 12 1 0 -0.028772 -1.213921 1.444354 13 1 0 1.699562 -1.332330 -1.123313 14 1 0 -1.706332 -1.267187 -0.809360 15 1 0 -0.919104 1.048746 -1.434457 16 1 0 0.084920 0.896045 1.508018 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4614876 3.8660327 2.4979609 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 144.3702004649 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise1\product_minimisedTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.979878 -0.008972 0.002319 -0.199383 Ang= -23.03 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) = 0.117615359723 A.U. after 15 cycles NFock= 14 Conv=0.88D-08 -V/T= 1.0056 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 -0.018573080 0.004804982 -0.003452705 2 6 -0.001257412 -0.002091584 -0.002456024 3 6 -0.000023818 0.000402206 0.000958899 4 6 0.000035708 -0.002966066 0.000591464 5 6 0.003336063 0.002687127 -0.001389545 6 6 0.020069985 -0.004981599 0.005821817 7 1 -0.000604605 0.001740072 0.000917739 8 1 -0.000056871 0.001719122 -0.000700399 9 1 0.000114866 -0.000252882 0.000563209 10 1 0.000480657 -0.000659659 0.001678429 11 1 0.001838777 -0.001198332 0.000425825 12 1 -0.002019107 0.000855199 -0.000508999 13 1 -0.000268449 0.000096525 0.000745389 14 1 -0.000971387 0.002328174 -0.002080744 15 1 -0.001231174 -0.001955920 -0.000897539 16 1 -0.000870154 -0.000527366 -0.000216817 ------------------------------------------------------------------- Cartesian Forces: Max 0.020069985 RMS 0.004387885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020900941 RMS 0.002440738 Search for a saddle point. Step number 29 out of a maximum of 99 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 --- -0.04508 -0.00023 0.00569 0.01054 0.01479 Eigenvalues --- 0.01591 0.01822 0.02181 0.02271 0.02659 Eigenvalues --- 0.02776 0.02960 0.03060 0.03448 0.03999 Eigenvalues --- 0.04434 0.05179 0.05471 0.05835 0.06144 Eigenvalues --- 0.06694 0.06878 0.08613 0.09956 0.10320 Eigenvalues --- 0.10830 0.11347 0.12857 0.23936 0.23972 Eigenvalues --- 0.24074 0.24114 0.24752 0.25223 0.25578 Eigenvalues --- 0.26372 0.26860 0.27298 0.35595 0.41638 Eigenvalues --- 0.45930 0.71665 Eigenvectors required to have negative eigenvalues: R1 R12 D34 D31 D15 1 -0.56904 -0.44332 -0.26642 -0.24309 -0.23634 D18 D13 D23 D32 D24 1 -0.16616 -0.13461 0.12298 -0.12147 0.11383 RFO step: Lambda0=9.369649773D-05 Lambda=-6.53530708D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.760 Iteration 1 RMS(Cart)= 0.07440995 RMS(Int)= 0.00480715 Iteration 2 RMS(Cart)= 0.00486178 RMS(Int)= 0.00129729 Iteration 3 RMS(Cart)= 0.00002580 RMS(Int)= 0.00129698 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00129698 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.02318 -0.00198 0.00000 -0.17776 -0.17895 3.84423 R2 2.57850 0.02090 0.00000 0.06911 0.06806 2.64656 R3 2.04707 0.00008 0.00000 -0.00199 -0.00199 2.04509 R4 2.04932 0.00053 0.00000 -0.00216 -0.00216 2.04716 R5 2.60987 -0.00065 0.00000 0.00967 0.01100 2.62087 R6 2.04217 -0.00007 0.00000 -0.00173 -0.00173 2.04044 R7 2.05191 -0.00035 0.00000 0.00301 0.00301 2.05492 R8 2.66274 0.00221 0.00000 0.00538 0.00676 2.66950 R9 2.05950 -0.00058 0.00000 -0.00399 -0.00399 2.05551 R10 2.61748 -0.00041 0.00000 -0.01848 -0.01844 2.59903 R11 2.06075 -0.00064 0.00000 0.00019 0.00019 2.06093 R12 3.95929 0.00074 0.00000 0.14286 0.14289 4.10218 R13 2.04942 0.00030 0.00000 -0.00669 -0.00669 2.04273 R14 2.04746 -0.00009 0.00000 -0.00046 -0.00046 2.04700 R15 2.05126 0.00114 0.00000 -0.00991 -0.00991 2.04135 R16 2.04761 0.00025 0.00000 -0.00899 -0.00899 2.03862 A1 1.83217 0.00090 0.00000 0.08407 0.08166 1.91384 A2 1.51870 -0.00118 0.00000 0.02255 0.02546 1.54416 A3 1.67452 0.00020 0.00000 -0.00968 -0.00842 1.66610 A4 2.12892 0.00170 0.00000 -0.02140 -0.02406 2.10486 A5 2.10182 -0.00119 0.00000 -0.02381 -0.02549 2.07633 A6 1.99174 -0.00049 0.00000 0.00857 0.00716 1.99890 A7 1.67844 -0.00061 0.00000 0.04056 0.03908 1.71752 A8 1.77688 0.00082 0.00000 0.01599 0.01637 1.79325 A9 1.57337 0.00019 0.00000 0.00053 0.00190 1.57527 A10 2.13314 0.00037 0.00000 0.00721 0.00659 2.13974 A11 2.12044 -0.00063 0.00000 -0.04509 -0.04600 2.07444 A12 1.97123 0.00012 0.00000 0.01513 0.01443 1.98566 A13 2.08827 0.00151 0.00000 0.01043 0.00939 2.09766 A14 2.10531 -0.00099 0.00000 -0.00946 -0.00893 2.09638 A15 2.07404 -0.00045 0.00000 -0.00511 -0.00481 2.06923 A16 2.10697 0.00334 0.00000 0.02686 0.02437 2.13135 A17 2.06657 -0.00165 0.00000 -0.01898 -0.01764 2.04893 A18 2.09119 -0.00149 0.00000 -0.00511 -0.00408 2.08712 A19 1.81470 -0.00040 0.00000 -0.04470 -0.04609 1.76861 A20 2.06969 0.00109 0.00000 0.04548 0.04663 2.11632 A21 2.15224 -0.00116 0.00000 -0.01750 -0.02219 2.13005 A22 1.77961 -0.00002 0.00000 0.01240 0.01268 1.79229 A23 1.50321 0.00016 0.00000 -0.05656 -0.05672 1.44649 A24 1.97340 0.00012 0.00000 0.00986 0.00920 1.98260 A25 1.92326 -0.00271 0.00000 -0.03582 -0.03949 1.88377 A26 2.07690 0.00147 0.00000 0.03039 0.03124 2.10814 A27 2.14977 -0.00119 0.00000 -0.03080 -0.03385 2.11591 A28 1.66534 0.00049 0.00000 -0.01758 -0.01650 1.64883 A29 1.49463 0.00140 0.00000 -0.02373 -0.02289 1.47174 A30 1.96917 0.00015 0.00000 0.03626 0.03531 2.00448 D1 1.30475 -0.00241 0.00000 -0.10666 -0.10853 1.19622 D2 -2.80057 -0.00199 0.00000 -0.08124 -0.08234 -2.88291 D3 -0.81958 -0.00175 0.00000 -0.06410 -0.06540 -0.88498 D4 -2.84311 -0.00087 0.00000 -0.11348 -0.11304 -2.95615 D5 -0.66525 -0.00046 0.00000 -0.08807 -0.08684 -0.75209 D6 1.31574 -0.00022 0.00000 -0.07092 -0.06990 1.24584 D7 -0.85428 -0.00147 0.00000 -0.10271 -0.10352 -0.95780 D8 1.32358 -0.00105 0.00000 -0.07729 -0.07732 1.24625 D9 -2.97862 -0.00081 0.00000 -0.06015 -0.06038 -3.03900 D10 -0.46925 0.00040 0.00000 0.11779 0.12005 -0.34921 D11 1.42608 -0.00005 0.00000 0.08738 0.08785 1.51393 D12 -2.18413 0.00110 0.00000 0.18816 0.18938 -1.99475 D13 -2.14370 0.00068 0.00000 0.04219 0.04438 -2.09932 D14 -0.24836 0.00023 0.00000 0.01178 0.01218 -0.23618 D15 2.42461 0.00138 0.00000 0.11256 0.11371 2.53832 D16 1.38678 0.00073 0.00000 0.15306 0.15335 1.54013 D17 -3.00107 0.00028 0.00000 0.12265 0.12116 -2.87991 D18 -0.32810 0.00143 0.00000 0.22343 0.22268 -0.10541 D19 -1.06927 -0.00026 0.00000 0.00958 0.01029 -1.05898 D20 1.88151 0.00010 0.00000 -0.01605 -0.01504 1.86646 D21 -2.95672 -0.00096 0.00000 -0.04064 -0.04050 -2.99722 D22 -0.00594 -0.00060 0.00000 -0.06627 -0.06583 -0.07177 D23 0.57082 -0.00051 0.00000 0.02862 0.02771 0.59853 D24 -2.76159 -0.00015 0.00000 0.00298 0.00238 -2.75921 D25 -0.03530 -0.00069 0.00000 -0.03011 -0.02946 -0.06476 D26 2.90071 0.00020 0.00000 -0.01566 -0.01484 2.88587 D27 -2.98949 -0.00098 0.00000 -0.00442 -0.00403 -2.99353 D28 -0.05348 -0.00009 0.00000 0.01003 0.01059 -0.04290 D29 0.95874 0.00032 0.00000 0.01681 0.01866 0.97740 D30 2.91811 0.00056 0.00000 0.02369 0.02395 2.94206 D31 -0.69242 0.00076 0.00000 0.12228 0.12275 -0.56966 D32 -1.97439 -0.00057 0.00000 0.00370 0.00522 -1.96917 D33 -0.01502 -0.00033 0.00000 0.01059 0.01050 -0.00452 D34 2.65764 -0.00014 0.00000 0.10918 0.10931 2.76694 D35 -0.48126 0.00083 0.00000 -0.11542 -0.11389 -0.59515 D36 -2.63889 -0.00010 0.00000 -0.12788 -0.12742 -2.76631 D37 1.67986 -0.00033 0.00000 -0.16341 -0.16260 1.51725 D38 -2.64250 -0.00021 0.00000 -0.15269 -0.15151 -2.79400 D39 1.48306 -0.00114 0.00000 -0.16514 -0.16504 1.31803 D40 -0.48138 -0.00137 0.00000 -0.20068 -0.20022 -0.68160 D41 1.67242 -0.00036 0.00000 -0.15156 -0.14961 1.52281 D42 -0.48521 -0.00129 0.00000 -0.16402 -0.16314 -0.64835 D43 -2.44965 -0.00152 0.00000 -0.19956 -0.19832 -2.64797 Item Value Threshold Converged? Maximum Force 0.020901 0.000450 NO RMS Force 0.002441 0.000300 NO Maximum Displacement 0.248936 0.001800 NO RMS Displacement 0.073945 0.001200 NO Predicted change in Energy=-5.090946D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.734784 -1.598473 -0.404609 2 6 0 -1.392970 0.162072 0.373573 3 6 0 -0.646119 1.024272 -0.415306 4 6 0 0.765250 0.973983 -0.382865 5 6 0 1.447735 0.138495 0.470223 6 6 0 0.609250 -1.791861 -0.061723 7 1 0 -1.520961 -2.101294 0.143371 8 1 0 -2.465629 0.075141 0.285730 9 1 0 -1.128001 1.598179 -1.203706 10 1 0 2.510604 -0.026472 0.362591 11 1 0 0.879415 -2.261450 0.872839 12 1 0 1.066430 -0.117271 1.451328 13 1 0 1.304076 1.484743 -1.181738 14 1 0 1.382707 -1.800631 -0.813708 15 1 0 -0.984998 -1.357575 -1.430727 16 1 0 -1.008890 -0.120667 1.350822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.034280 0.000000 3 C 2.624264 1.386905 0.000000 4 C 2.977936 2.426791 1.412637 0.000000 5 C 2.923317 2.842447 2.439874 1.375349 0.000000 6 C 1.400499 2.831293 3.103477 2.788792 2.170783 7 H 1.082213 2.278639 3.293422 3.867947 3.733181 8 H 2.504671 1.079754 2.168621 3.419578 3.918223 9 H 3.318397 2.149516 1.087729 2.155876 3.401049 10 H 3.686777 3.908141 3.416736 2.145431 1.080967 11 H 2.162649 3.359532 3.844807 3.472443 2.498965 12 H 2.980408 2.699674 2.778536 2.155414 1.083225 13 H 3.777181 3.382678 2.145393 1.090599 2.135883 14 H 2.166102 3.600865 3.500705 2.874955 2.326568 15 H 1.083308 2.394007 2.611343 3.097991 3.430748 16 H 2.310970 1.087416 2.135813 2.711366 2.622523 6 7 8 9 10 6 C 0.000000 7 H 2.162316 0.000000 8 H 3.614042 2.376875 0.000000 9 H 3.976749 3.956656 2.515414 0.000000 10 H 2.629028 4.539434 4.977864 4.281615 0.000000 11 H 1.080236 2.513877 4.122338 4.820632 2.813585 12 H 2.302735 3.513074 3.724390 3.848051 1.810865 13 H 3.531763 4.753568 4.283820 2.434820 2.474759 14 H 1.078793 3.072081 4.420065 4.243544 2.409040 15 H 2.145788 1.821581 2.681635 2.967907 4.148140 16 H 2.721497 2.375507 1.815172 3.081271 3.656817 11 12 13 14 15 11 H 0.000000 12 H 2.228706 0.000000 13 H 4.293669 3.091271 0.000000 14 H 1.819368 2.839740 3.306858 0.000000 15 H 3.098297 3.748727 3.657954 2.486572 0.000000 16 H 2.894324 2.077756 3.786953 3.636923 3.044261 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 -1.429079 0.571979 -0.371698 2 6 0 0.175495 1.400208 0.565146 3 6 0 1.175956 0.852569 -0.223953 4 6 0 1.328863 -0.549396 -0.305544 5 6 0 0.558372 -1.413419 0.437015 6 6 0 -1.443215 -0.810492 -0.148159 7 1 0 -2.067777 1.229580 0.203464 8 1 0 -0.061148 2.453675 0.556399 9 1 0 1.713688 1.476506 -0.934375 10 1 0 0.554695 -2.475555 0.236165 11 1 0 -1.915991 -1.223660 0.730866 12 1 0 0.200217 -1.158105 1.426922 13 1 0 1.952455 -0.940175 -1.110424 14 1 0 -1.301439 -1.509484 -0.957545 15 1 0 -1.174709 0.941389 -1.357796 16 1 0 -0.098345 0.897135 1.489485 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3873161 3.9014941 2.4646365 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 144.1715513544 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise1\product_minimisedTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994095 -0.005131 0.001157 -0.108382 Ang= -12.46 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) = 0.115405670682 A.U. after 15 cycles NFock= 14 Conv=0.96D-08 -V/T= 1.0055 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 0.011205155 -0.001594607 0.005976364 2 6 0.007379845 -0.003566010 -0.000096938 3 6 0.003864931 -0.000723372 -0.001472189 4 6 -0.005594799 0.003347471 -0.005398767 5 6 -0.001925174 -0.007949590 0.003720942 6 6 -0.010981213 0.009001336 -0.004136687 7 1 -0.000145233 -0.001207999 0.000424950 8 1 -0.000269554 0.001498337 -0.001213482 9 1 -0.000098733 0.001113321 0.000189202 10 1 -0.000098130 0.000078876 0.000114773 11 1 -0.000142129 0.000115341 -0.000706469 12 1 0.000237389 0.001311478 0.001557211 13 1 0.000489404 0.001288806 0.000357890 14 1 -0.000134559 -0.000773127 -0.001162101 15 1 -0.000974219 -0.001623659 -0.001020996 16 1 -0.002812981 -0.000316601 0.002866297 ------------------------------------------------------------------- Cartesian Forces: Max 0.011205155 RMS 0.003697147 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013382779 RMS 0.001941430 Search for a saddle point. Step number 30 out of a maximum of 99 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 --- -0.04456 0.00061 0.00577 0.01092 0.01491 Eigenvalues --- 0.01582 0.01820 0.02211 0.02258 0.02657 Eigenvalues --- 0.02777 0.02949 0.03065 0.03506 0.03983 Eigenvalues --- 0.04486 0.05192 0.05404 0.05793 0.06192 Eigenvalues --- 0.06656 0.06914 0.08442 0.10040 0.10293 Eigenvalues --- 0.10710 0.11419 0.12757 0.23937 0.23975 Eigenvalues --- 0.24080 0.24117 0.24746 0.25275 0.25586 Eigenvalues --- 0.26368 0.26858 0.27290 0.35499 0.42087 Eigenvalues --- 0.46139 0.71592 Eigenvectors required to have negative eigenvalues: R1 R12 D34 D31 D15 1 0.58842 0.42958 0.25750 0.23384 0.22419 D18 D23 D13 D32 D24 1 0.14821 -0.12653 0.12282 0.11907 -0.11459 RFO step: Lambda0=2.136830593D-04 Lambda=-3.45625888D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07911903 RMS(Int)= 0.00330245 Iteration 2 RMS(Cart)= 0.00391537 RMS(Int)= 0.00129298 Iteration 3 RMS(Cart)= 0.00000585 RMS(Int)= 0.00129297 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00129297 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.84423 -0.00105 0.00000 0.05276 0.05385 3.89809 R2 2.64656 -0.01338 0.00000 -0.06206 -0.06174 2.58482 R3 2.04509 0.00088 0.00000 0.01366 0.01366 2.05875 R4 2.04716 0.00083 0.00000 0.00807 0.00807 2.05523 R5 2.62087 0.00096 0.00000 0.00320 0.00218 2.62305 R6 2.04044 0.00025 0.00000 0.01019 0.01019 2.05063 R7 2.05492 0.00166 0.00000 0.00718 0.00718 2.06210 R8 2.66950 -0.00626 0.00000 -0.00433 -0.00487 2.66463 R9 2.05551 0.00049 0.00000 0.00308 0.00308 2.05859 R10 2.59903 0.00409 0.00000 0.01289 0.01346 2.61249 R11 2.06093 0.00058 0.00000 0.00090 0.00090 2.06183 R12 4.10218 -0.00318 0.00000 0.09830 0.09771 4.19989 R13 2.04273 -0.00012 0.00000 -0.00150 -0.00150 2.04123 R14 2.04700 0.00102 0.00000 0.00228 0.00228 2.04927 R15 2.04135 -0.00070 0.00000 0.00078 0.00078 2.04213 R16 2.03862 0.00072 0.00000 0.00843 0.00843 2.04705 A1 1.91384 -0.00219 0.00000 -0.03074 -0.03359 1.88024 A2 1.54416 0.00153 0.00000 0.07627 0.07690 1.62106 A3 1.66610 0.00126 0.00000 0.02578 0.02788 1.69398 A4 2.10486 -0.00013 0.00000 -0.02140 -0.02108 2.08378 A5 2.07633 0.00022 0.00000 0.01345 0.01365 2.08998 A6 1.99890 -0.00032 0.00000 -0.02613 -0.02860 1.97030 A7 1.71752 0.00172 0.00000 0.02267 0.02035 1.73787 A8 1.79325 -0.00019 0.00000 -0.00523 -0.00358 1.78967 A9 1.57527 0.00043 0.00000 0.05224 0.05089 1.62617 A10 2.13974 -0.00207 0.00000 -0.04113 -0.04095 2.09879 A11 2.07444 0.00183 0.00000 0.03599 0.03440 2.10884 A12 1.98566 -0.00052 0.00000 -0.02179 -0.02221 1.96345 A13 2.09766 -0.00091 0.00000 -0.01199 -0.01348 2.08418 A14 2.09638 0.00075 0.00000 0.01039 0.01098 2.10736 A15 2.06923 0.00023 0.00000 0.00302 0.00364 2.07286 A16 2.13135 -0.00298 0.00000 -0.03156 -0.03106 2.10028 A17 2.04893 0.00146 0.00000 0.02305 0.02232 2.07125 A18 2.08712 0.00151 0.00000 0.01297 0.01276 2.09987 A19 1.76861 -0.00008 0.00000 -0.05845 -0.06094 1.70767 A20 2.11632 -0.00089 0.00000 0.00326 0.00239 2.11871 A21 2.13005 0.00066 0.00000 0.00685 0.00731 2.13736 A22 1.79229 0.00043 0.00000 0.02214 0.02499 1.81728 A23 1.44649 0.00074 0.00000 0.00230 0.00154 1.44804 A24 1.98260 -0.00008 0.00000 0.00368 0.00346 1.98606 A25 1.88377 0.00300 0.00000 0.04147 0.03690 1.92067 A26 2.10814 -0.00101 0.00000 0.01027 0.00999 2.11813 A27 2.11591 0.00034 0.00000 0.02278 0.02374 2.13966 A28 1.64883 -0.00173 0.00000 -0.06851 -0.06567 1.58316 A29 1.47174 -0.00014 0.00000 -0.01790 -0.01734 1.45440 A30 2.00448 0.00026 0.00000 -0.01964 -0.02103 1.98344 D1 1.19622 0.00083 0.00000 -0.07548 -0.07507 1.12115 D2 -2.88291 -0.00080 0.00000 -0.11303 -0.11284 -2.99575 D3 -0.88498 -0.00125 0.00000 -0.12297 -0.12308 -1.00806 D4 -2.95615 0.00090 0.00000 -0.07361 -0.07415 -3.03030 D5 -0.75209 -0.00074 0.00000 -0.11116 -0.11192 -0.86401 D6 1.24584 -0.00119 0.00000 -0.12110 -0.12216 1.12368 D7 -0.95780 0.00074 0.00000 -0.09241 -0.09164 -1.04945 D8 1.24625 -0.00090 0.00000 -0.12996 -0.12941 1.11684 D9 -3.03900 -0.00134 0.00000 -0.13990 -0.13965 3.10453 D10 -0.34921 0.00117 0.00000 0.14507 0.14377 -0.20543 D11 1.51393 0.00060 0.00000 0.09296 0.09152 1.60545 D12 -1.99475 -0.00068 0.00000 0.13237 0.13185 -1.86290 D13 -2.09932 0.00076 0.00000 0.08000 0.08007 -2.01925 D14 -0.23618 0.00019 0.00000 0.02789 0.02782 -0.20836 D15 2.53832 -0.00108 0.00000 0.06731 0.06815 2.60647 D16 1.54013 0.00136 0.00000 0.16384 0.16290 1.70304 D17 -2.87991 0.00079 0.00000 0.11173 0.11065 -2.76926 D18 -0.10541 -0.00048 0.00000 0.15114 0.15098 0.04557 D19 -1.05898 -0.00054 0.00000 -0.04553 -0.04409 -1.10307 D20 1.86646 -0.00018 0.00000 -0.03755 -0.03750 1.82897 D21 -2.99722 -0.00075 0.00000 -0.03915 -0.03770 -3.03492 D22 -0.07177 -0.00039 0.00000 -0.03118 -0.03112 -0.10289 D23 0.59853 0.00129 0.00000 0.03489 0.03598 0.63451 D24 -2.75921 0.00165 0.00000 0.04287 0.04256 -2.71665 D25 -0.06476 0.00003 0.00000 -0.01174 -0.01252 -0.07728 D26 2.88587 0.00021 0.00000 0.01672 0.01466 2.90053 D27 -2.99353 -0.00039 0.00000 -0.02053 -0.01994 -3.01346 D28 -0.04290 -0.00022 0.00000 0.00793 0.00725 -0.03565 D29 0.97740 -0.00025 0.00000 0.06647 0.06255 1.03995 D30 2.94206 -0.00018 0.00000 0.05262 0.05049 2.99255 D31 -0.56966 -0.00120 0.00000 0.09877 0.09773 -0.47193 D32 -1.96917 -0.00040 0.00000 0.03649 0.03401 -1.93516 D33 -0.00452 -0.00034 0.00000 0.02264 0.02196 0.01743 D34 2.76694 -0.00136 0.00000 0.06879 0.06920 2.83614 D35 -0.59515 -0.00170 0.00000 -0.16123 -0.16370 -0.75885 D36 -2.76631 -0.00077 0.00000 -0.15508 -0.15595 -2.92226 D37 1.51725 -0.00116 0.00000 -0.13964 -0.14121 1.37604 D38 -2.79400 -0.00086 0.00000 -0.14917 -0.15053 -2.94454 D39 1.31803 0.00007 0.00000 -0.14302 -0.14278 1.17524 D40 -0.68160 -0.00032 0.00000 -0.12758 -0.12805 -0.80964 D41 1.52281 -0.00090 0.00000 -0.15246 -0.15354 1.36926 D42 -0.64835 0.00002 0.00000 -0.14632 -0.14579 -0.79414 D43 -2.64797 -0.00036 0.00000 -0.13088 -0.13105 -2.77902 Item Value Threshold Converged? Maximum Force 0.013383 0.000450 NO RMS Force 0.001941 0.000300 NO Maximum Displacement 0.253778 0.001800 NO RMS Displacement 0.079274 0.001200 NO Predicted change in Energy=-2.517280D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.758046 -1.643133 -0.385539 2 6 0 -1.354174 0.178965 0.375805 3 6 0 -0.612834 1.023349 -0.439145 4 6 0 0.795460 0.974838 -0.387856 5 6 0 1.433150 0.161048 0.529923 6 6 0 0.580919 -1.778754 -0.141142 7 1 0 -1.471682 -2.194119 0.226036 8 1 0 -2.433913 0.133473 0.277621 9 1 0 -1.089231 1.576907 -1.247430 10 1 0 2.501491 0.005080 0.496884 11 1 0 0.942886 -2.262960 0.754585 12 1 0 0.979225 -0.118373 1.474308 13 1 0 1.365330 1.465102 -1.178638 14 1 0 1.328011 -1.693108 -0.920855 15 1 0 -1.107422 -1.483574 -1.403040 16 1 0 -1.016053 -0.063549 1.384575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.062779 0.000000 3 C 2.670971 1.388060 0.000000 4 C 3.044200 2.416095 1.410062 0.000000 5 C 2.982361 2.791639 2.422541 1.382470 0.000000 6 C 1.367827 2.800801 3.060332 2.772934 2.222489 7 H 1.089443 2.380707 3.395906 3.944500 3.751960 8 H 2.530739 1.085148 2.149875 3.402882 3.875383 9 H 3.349806 2.158548 1.089360 2.157177 3.395003 10 H 3.757640 3.861483 3.407645 2.152612 1.080172 11 H 2.139448 3.373864 3.826889 3.436604 2.483273 12 H 2.966822 2.596126 2.738518 2.167150 1.084429 13 H 3.846928 3.386170 2.157575 1.091076 2.150427 14 H 2.154227 3.518537 3.373138 2.772298 2.356631 15 H 1.087580 2.447287 2.731002 3.270374 3.591049 16 H 2.386411 1.091217 2.160991 2.738857 2.603741 6 7 8 9 10 6 C 0.000000 7 H 2.126151 0.000000 8 H 3.594605 2.519173 0.000000 9 H 3.908163 4.066695 2.493483 0.000000 10 H 2.697728 4.549278 4.941940 4.290286 0.000000 11 H 1.080648 2.472699 4.168112 4.783529 2.763994 12 H 2.350572 3.445844 3.625603 3.815802 1.813255 13 H 3.494896 4.838557 4.281142 2.458069 2.495977 14 H 1.083252 3.066700 4.350266 4.079548 2.504173 15 H 2.128383 1.814234 2.683103 3.064489 4.341665 16 H 2.796437 2.467618 1.809556 3.102241 3.628474 11 12 13 14 15 11 H 0.000000 12 H 2.262427 0.000000 13 H 4.220694 3.113614 0.000000 14 H 1.811119 2.887603 3.168933 0.000000 15 H 3.076776 3.807493 3.854809 2.491533 0.000000 16 H 3.011933 1.998047 3.818091 3.669483 3.129795 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 -1.572829 0.292555 -0.316172 2 6 0 -0.061263 1.378178 0.573573 3 6 0 0.991108 1.039394 -0.265744 4 6 0 1.412200 -0.304235 -0.340711 5 6 0 0.845196 -1.260573 0.480963 6 6 0 -1.259249 -1.033468 -0.196673 7 1 0 -2.336806 0.721753 0.331140 8 1 0 -0.461393 2.386850 0.568859 9 1 0 1.364871 1.747886 -1.004017 10 1 0 1.053107 -2.312083 0.347285 11 1 0 -1.606637 -1.620177 0.641716 12 1 0 0.419552 -1.018318 1.448499 13 1 0 2.073347 -0.600934 -1.156371 14 1 0 -0.921054 -1.630919 -1.034594 15 1 0 -1.526005 0.772413 -1.291044 16 1 0 -0.189963 0.882426 1.537119 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4472816 3.7877889 2.4682929 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 143.9495148423 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise1\product_minimisedTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995410 -0.001615 -0.009077 -0.095255 Ang= -10.98 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) = 0.115011065179 A.U. after 15 cycles NFock= 14 Conv=0.38D-08 -V/T= 1.0055 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 -0.008158638 -0.008793488 -0.002338841 2 6 -0.002762559 0.010407776 -0.002260750 3 6 -0.006480239 -0.006735369 0.002171120 4 6 0.009774713 -0.005444619 0.008231418 5 6 -0.002877141 0.007462363 -0.006705449 6 6 0.013193875 -0.002474329 0.000122464 7 1 -0.001296524 0.005662372 0.001127297 8 1 0.001196389 -0.001688833 -0.001061664 9 1 -0.000154230 -0.000513191 0.000947248 10 1 -0.000752157 -0.000769251 -0.000380309 11 1 0.000564200 0.000623583 0.000858876 12 1 0.000671272 0.000942315 -0.000371105 13 1 -0.000356086 0.000255338 0.001395330 14 1 -0.001307936 0.000218547 -0.000297576 15 1 -0.001345419 0.004009365 0.002046498 16 1 0.000090479 -0.003162582 -0.003484557 ------------------------------------------------------------------- Cartesian Forces: Max 0.013193875 RMS 0.004422077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012072997 RMS 0.002365459 Search for a saddle point. Step number 31 out of a maximum of 99 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 --- -0.04461 -0.00142 0.00616 0.01089 0.01498 Eigenvalues --- 0.01577 0.01818 0.02189 0.02271 0.02648 Eigenvalues --- 0.02775 0.02958 0.03114 0.03545 0.03980 Eigenvalues --- 0.04722 0.05205 0.05387 0.05767 0.06368 Eigenvalues --- 0.06615 0.07059 0.08274 0.10017 0.10316 Eigenvalues --- 0.10527 0.11479 0.12645 0.23938 0.23977 Eigenvalues --- 0.24082 0.24120 0.24728 0.25297 0.25595 Eigenvalues --- 0.26367 0.26852 0.27279 0.35479 0.42124 Eigenvalues --- 0.46567 0.71502 Eigenvectors required to have negative eigenvalues: R1 R12 D34 D31 D15 1 0.58692 0.43518 0.26051 0.23593 0.22892 D18 D23 D13 D24 D32 1 0.15235 -0.12864 0.12523 -0.11748 0.11744 RFO step: Lambda0=1.918645214D-05 Lambda=-4.50437005D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11451230 RMS(Int)= 0.00955650 Iteration 2 RMS(Cart)= 0.01199628 RMS(Int)= 0.00286051 Iteration 3 RMS(Cart)= 0.00008729 RMS(Int)= 0.00285936 Iteration 4 RMS(Cart)= 0.00000027 RMS(Int)= 0.00285936 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.89809 -0.00138 0.00000 -0.10731 -0.10845 3.78964 R2 2.58482 0.01207 0.00000 0.01992 0.01708 2.60190 R3 2.05875 -0.00138 0.00000 -0.01315 -0.01315 2.04560 R4 2.05523 -0.00089 0.00000 -0.00792 -0.00792 2.04731 R5 2.62305 -0.00687 0.00000 -0.02052 -0.01872 2.60433 R6 2.05063 -0.00102 0.00000 -0.00533 -0.00533 2.04530 R7 2.06210 -0.00249 0.00000 -0.00900 -0.00900 2.05310 R8 2.66463 0.00679 0.00000 0.01944 0.02223 2.68686 R9 2.05859 -0.00090 0.00000 -0.00134 -0.00134 2.05725 R10 2.61249 -0.00984 0.00000 -0.05656 -0.05553 2.55696 R11 2.06183 -0.00108 0.00000 -0.00075 -0.00075 2.06108 R12 4.19989 0.00171 0.00000 0.12410 0.12338 4.32327 R13 2.04123 -0.00062 0.00000 0.00308 0.00308 2.04430 R14 2.04927 -0.00085 0.00000 -0.00055 -0.00055 2.04872 R15 2.04213 0.00062 0.00000 -0.00332 -0.00332 2.03881 R16 2.04705 -0.00067 0.00000 -0.00725 -0.00725 2.03980 A1 1.88024 0.00168 0.00000 0.08724 0.07485 1.95509 A2 1.62106 -0.00375 0.00000 -0.04779 -0.04464 1.57642 A3 1.69398 -0.00266 0.00000 -0.13454 -0.12922 1.56476 A4 2.08378 0.00305 0.00000 0.03439 0.03665 2.12043 A5 2.08998 -0.00023 0.00000 0.02343 0.02512 2.11510 A6 1.97030 -0.00043 0.00000 -0.01279 -0.01976 1.95054 A7 1.73787 -0.00035 0.00000 0.02521 0.02070 1.75857 A8 1.78967 -0.00081 0.00000 0.00706 0.00874 1.79840 A9 1.62617 -0.00247 0.00000 -0.06163 -0.06076 1.56541 A10 2.09879 0.00161 0.00000 0.01481 0.01673 2.11552 A11 2.10884 -0.00017 0.00000 -0.01640 -0.01765 2.09119 A12 1.96345 0.00026 0.00000 0.01363 0.01319 1.97663 A13 2.08418 0.00175 0.00000 0.02260 0.01818 2.10236 A14 2.10736 -0.00142 0.00000 -0.00764 -0.00551 2.10185 A15 2.07286 -0.00023 0.00000 -0.01071 -0.00877 2.06409 A16 2.10028 0.00234 0.00000 0.00836 0.00319 2.10347 A17 2.07125 -0.00106 0.00000 -0.01773 -0.01517 2.05608 A18 2.09987 -0.00127 0.00000 0.00677 0.00917 2.10904 A19 1.70767 0.00064 0.00000 -0.03918 -0.04347 1.66420 A20 2.11871 0.00044 0.00000 0.00373 0.00544 2.12414 A21 2.13736 -0.00045 0.00000 0.04073 0.03824 2.17560 A22 1.81728 -0.00068 0.00000 -0.01435 -0.01282 1.80446 A23 1.44804 0.00006 0.00000 0.00879 0.01161 1.45965 A24 1.98606 -0.00004 0.00000 -0.02892 -0.02951 1.95655 A25 1.92067 -0.00278 0.00000 -0.04710 -0.05802 1.86265 A26 2.11813 0.00127 0.00000 0.02468 0.02440 2.14253 A27 2.13966 -0.00126 0.00000 -0.01648 -0.01842 2.12124 A28 1.58316 0.00038 0.00000 -0.05353 -0.04850 1.53466 A29 1.45440 0.00173 0.00000 0.03706 0.04177 1.49617 A30 1.98344 0.00026 0.00000 0.01269 0.01289 1.99633 D1 1.12115 -0.00270 0.00000 -0.21206 -0.21599 0.90515 D2 -2.99575 -0.00137 0.00000 -0.18386 -0.18607 3.10136 D3 -1.00806 -0.00189 0.00000 -0.18511 -0.18708 -1.19514 D4 -3.03030 -0.00049 0.00000 -0.17171 -0.17559 3.07730 D5 -0.86401 0.00084 0.00000 -0.14351 -0.14567 -1.00968 D6 1.12368 0.00032 0.00000 -0.14476 -0.14668 0.97700 D7 -1.04945 -0.00180 0.00000 -0.20679 -0.20592 -1.25537 D8 1.11684 -0.00047 0.00000 -0.17859 -0.17600 0.94084 D9 3.10453 -0.00099 0.00000 -0.17984 -0.17701 2.92752 D10 -0.20543 0.00028 0.00000 0.24137 0.24233 0.03689 D11 1.60545 -0.00056 0.00000 0.15187 0.15123 1.75668 D12 -1.86290 0.00051 0.00000 0.23337 0.23582 -1.62708 D13 -2.01925 0.00239 0.00000 0.22695 0.22765 -1.79159 D14 -0.20836 0.00155 0.00000 0.13745 0.13656 -0.07181 D15 2.60647 0.00262 0.00000 0.21895 0.22115 2.82762 D16 1.70304 -0.00202 0.00000 0.14553 0.14411 1.84714 D17 -2.76926 -0.00286 0.00000 0.05603 0.05301 -2.71625 D18 0.04557 -0.00179 0.00000 0.13753 0.13760 0.18317 D19 -1.10307 0.00042 0.00000 -0.02681 -0.02536 -1.12843 D20 1.82897 0.00101 0.00000 -0.00465 -0.00351 1.82546 D21 -3.03492 0.00100 0.00000 -0.05870 -0.05808 -3.09300 D22 -0.10289 0.00159 0.00000 -0.03654 -0.03623 -0.13912 D23 0.63451 -0.00280 0.00000 -0.08898 -0.08938 0.54512 D24 -2.71665 -0.00221 0.00000 -0.06682 -0.06753 -2.78418 D25 -0.07728 0.00040 0.00000 0.07186 0.07220 -0.00507 D26 2.90053 0.00040 0.00000 0.05459 0.05474 2.95527 D27 -3.01346 -0.00003 0.00000 0.04987 0.05051 -2.96295 D28 -0.03565 -0.00003 0.00000 0.03260 0.03305 -0.00260 D29 1.03995 -0.00028 0.00000 -0.00998 -0.01067 1.02928 D30 2.99255 -0.00049 0.00000 -0.05418 -0.05487 2.93767 D31 -0.47193 -0.00070 0.00000 0.00012 0.00115 -0.47078 D32 -1.93516 -0.00030 0.00000 0.00989 0.00963 -1.92553 D33 0.01743 -0.00052 0.00000 -0.03431 -0.03457 -0.01713 D34 2.83614 -0.00072 0.00000 0.01999 0.02146 2.85760 D35 -0.75885 0.00120 0.00000 -0.21312 -0.20804 -0.96689 D36 -2.92226 0.00036 0.00000 -0.20390 -0.20318 -3.12544 D37 1.37604 0.00021 0.00000 -0.22183 -0.21916 1.15688 D38 -2.94454 0.00070 0.00000 -0.19633 -0.19344 -3.13798 D39 1.17524 -0.00014 0.00000 -0.18711 -0.18858 0.98666 D40 -0.80964 -0.00029 0.00000 -0.20504 -0.20456 -1.01420 D41 1.36926 0.00071 0.00000 -0.16885 -0.16592 1.20334 D42 -0.79414 -0.00012 0.00000 -0.15963 -0.16106 -0.95520 D43 -2.77902 -0.00027 0.00000 -0.17756 -0.17704 -2.95607 Item Value Threshold Converged? Maximum Force 0.012073 0.000450 NO RMS Force 0.002365 0.000300 NO Maximum Displacement 0.414542 0.001800 NO RMS Displacement 0.118976 0.001200 NO Predicted change in Energy=-4.565572D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.771726 -1.648661 -0.292903 2 6 0 -1.374253 0.168662 0.303663 3 6 0 -0.582218 0.974253 -0.485647 4 6 0 0.830966 0.971095 -0.329166 5 6 0 1.417627 0.181972 0.600326 6 6 0 0.597602 -1.782010 -0.238872 7 1 0 -1.414441 -2.110829 0.445402 8 1 0 -2.446901 0.128019 0.165079 9 1 0 -1.004238 1.487372 -1.348066 10 1 0 2.487203 0.020552 0.615827 11 1 0 1.103172 -2.291795 0.566436 12 1 0 0.941596 -0.150545 1.515847 13 1 0 1.427684 1.482960 -1.085140 14 1 0 1.218853 -1.580449 -1.098263 15 1 0 -1.284306 -1.501805 -1.235996 16 1 0 -1.063505 -0.067599 1.317566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.005390 0.000000 3 C 2.636805 1.378153 0.000000 4 C 3.071328 2.430506 1.421825 0.000000 5 C 2.990375 2.807629 2.409653 1.353086 0.000000 6 C 1.376866 2.826247 3.008298 2.764453 2.287776 7 H 1.082486 2.284247 3.328240 3.891023 3.647128 8 H 2.484461 1.082327 2.148627 3.420448 3.889335 9 H 3.316946 2.145721 1.088650 2.161636 3.371310 10 H 3.772622 3.876883 3.397666 2.130649 1.081799 11 H 2.160399 3.501504 3.822890 3.394503 2.493903 12 H 2.907129 2.633332 2.755569 2.162033 1.084136 13 H 3.907952 3.392198 2.158213 1.090677 2.129194 14 H 2.148409 3.427679 3.185225 2.693018 2.455778 15 H 1.083387 2.273565 2.680824 3.378158 3.675272 16 H 2.275632 1.086454 2.137445 2.716548 2.594751 6 7 8 9 10 6 C 0.000000 7 H 2.150504 0.000000 8 H 3.616681 2.481329 0.000000 9 H 3.805924 4.041268 2.493737 0.000000 10 H 2.747787 4.449118 4.955815 4.265981 0.000000 11 H 1.078889 2.527008 4.315043 4.731659 2.695353 12 H 2.420547 3.246456 3.658426 3.830279 1.796722 13 H 3.473504 4.830689 4.290842 2.446098 2.480828 14 H 1.079413 3.098135 4.237056 3.796848 2.666462 15 H 2.148103 1.793027 2.443556 3.004360 4.468903 16 H 2.849733 2.249136 1.811153 3.086591 3.620460 11 12 13 14 15 11 H 0.000000 12 H 2.347859 0.000000 13 H 4.133012 3.109623 0.000000 14 H 1.814006 2.992502 3.070546 0.000000 15 H 3.094009 3.788560 4.035650 2.508178 0.000000 16 H 3.194641 2.016588 3.792526 3.651589 2.937070 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 -1.610084 -0.013730 -0.206111 2 6 0 -0.342282 1.357430 0.524773 3 6 0 0.740035 1.177509 -0.309207 4 6 0 1.459552 -0.048797 -0.301835 5 6 0 1.095790 -1.053943 0.527744 6 6 0 -1.026762 -1.257285 -0.301319 7 1 0 -2.321772 0.218656 0.575729 8 1 0 -0.925808 2.268581 0.497716 9 1 0 0.951304 1.894410 -1.100774 10 1 0 1.501667 -2.051384 0.424481 11 1 0 -1.193650 -2.037526 0.424887 12 1 0 0.583700 -0.917824 1.473570 13 1 0 2.190273 -0.214691 -1.094364 14 1 0 -0.552428 -1.590195 -1.211984 15 1 0 -1.761542 0.603542 -1.083473 16 1 0 -0.369242 0.859325 1.489940 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4590518 3.8076916 2.4736598 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 144.2316059181 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise1\product_minimisedTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995096 -0.001303 -0.002163 -0.098879 Ang= -11.35 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) = 0.114723343465 A.U. after 15 cycles NFock= 14 Conv=0.83D-08 -V/T= 1.0055 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 0.006644915 -0.015312240 -0.004701758 2 6 -0.000597333 0.016630219 0.003867848 3 6 -0.004511470 0.002979210 -0.000563207 4 6 -0.005823701 0.005641481 -0.008805195 5 6 0.013018978 -0.005112037 0.011011747 6 6 -0.007700826 -0.001046947 -0.000264907 7 1 0.000867118 -0.002929839 0.002653322 8 1 -0.000422738 -0.001215356 -0.001314434 9 1 0.000127128 0.000589301 0.000354233 10 1 0.000500564 0.000195563 0.000123915 11 1 -0.000788151 0.001445361 0.000656444 12 1 -0.001498764 -0.000119121 -0.001634828 13 1 0.000017160 0.000742611 0.000036559 14 1 0.000092524 -0.001286208 -0.000719399 15 1 0.001280317 -0.000276376 -0.003541041 16 1 -0.001205721 -0.000925623 0.002840700 ------------------------------------------------------------------- Cartesian Forces: Max 0.016630219 RMS 0.004997450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016976090 RMS 0.002710798 Search for a saddle point. Step number 32 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- -0.04460 -0.00383 0.00698 0.01319 0.01573 Eigenvalues --- 0.01750 0.01855 0.02230 0.02356 0.02641 Eigenvalues --- 0.02757 0.02972 0.03142 0.03543 0.03976 Eigenvalues --- 0.04757 0.05264 0.05340 0.05621 0.06316 Eigenvalues --- 0.06564 0.07055 0.08014 0.09616 0.10328 Eigenvalues --- 0.10505 0.11555 0.12533 0.23938 0.23973 Eigenvalues --- 0.24080 0.24118 0.24753 0.25290 0.25598 Eigenvalues --- 0.26376 0.26825 0.27287 0.35605 0.42115 Eigenvalues --- 0.46304 0.70892 Eigenvectors required to have negative eigenvalues: R1 R12 D15 D34 D31 1 -0.56741 -0.44839 -0.26476 -0.26077 -0.23312 D18 D13 D23 D24 A2 1 -0.17994 -0.15731 0.14102 0.12609 0.12061 RFO step: Lambda0=2.194052591D-03 Lambda=-9.41745948D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.645 Iteration 1 RMS(Cart)= 0.06420631 RMS(Int)= 0.00231345 Iteration 2 RMS(Cart)= 0.00250097 RMS(Int)= 0.00080789 Iteration 3 RMS(Cart)= 0.00000371 RMS(Int)= 0.00080788 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00080788 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.78964 0.01698 0.00000 0.17282 0.17319 3.96283 R2 2.60190 -0.00500 0.00000 0.01058 0.01089 2.61279 R3 2.04560 0.00255 0.00000 0.00554 0.00554 2.05114 R4 2.04731 0.00244 0.00000 0.00451 0.00451 2.05182 R5 2.60433 0.00070 0.00000 0.00548 0.00555 2.60988 R6 2.04530 0.00063 0.00000 0.00237 0.00237 2.04767 R7 2.05310 0.00251 0.00000 0.00406 0.00406 2.05716 R8 2.68686 0.00253 0.00000 -0.00828 -0.00860 2.67826 R9 2.05725 -0.00005 0.00000 0.00274 0.00274 2.05999 R10 2.55696 0.01381 0.00000 0.05743 0.05702 2.61398 R11 2.06108 0.00033 0.00000 -0.00018 -0.00018 2.06090 R12 4.32327 0.00480 0.00000 -0.12996 -0.13010 4.19317 R13 2.04430 0.00047 0.00000 0.00170 0.00170 2.04600 R14 2.04872 -0.00069 0.00000 0.00720 0.00720 2.05592 R15 2.03881 -0.00056 0.00000 0.00300 0.00300 2.04181 R16 2.03980 0.00039 0.00000 0.01270 0.01270 2.05250 A1 1.95509 -0.00249 0.00000 -0.02914 -0.02981 1.92528 A2 1.57642 0.00237 0.00000 0.09737 0.09861 1.67503 A3 1.56476 0.00201 0.00000 -0.04791 -0.04788 1.51688 A4 2.12043 -0.00135 0.00000 -0.06041 -0.06057 2.05986 A5 2.11510 -0.00091 0.00000 0.01599 0.01518 2.13029 A6 1.95054 0.00174 0.00000 0.04116 0.04232 1.99286 A7 1.75857 0.00192 0.00000 -0.00272 -0.00416 1.75442 A8 1.79840 -0.00065 0.00000 -0.00986 -0.00907 1.78934 A9 1.56541 -0.00153 0.00000 -0.00567 -0.00542 1.55999 A10 2.11552 -0.00110 0.00000 -0.01060 -0.01101 2.10451 A11 2.09119 0.00149 0.00000 0.01606 0.01663 2.10782 A12 1.97663 -0.00026 0.00000 0.00412 0.00396 1.98059 A13 2.10236 -0.00077 0.00000 0.02769 0.02819 2.13055 A14 2.10185 0.00076 0.00000 -0.01551 -0.01588 2.08597 A15 2.06409 -0.00013 0.00000 -0.01410 -0.01439 2.04970 A16 2.10347 -0.00014 0.00000 0.03490 0.03458 2.13805 A17 2.05608 -0.00013 0.00000 -0.00158 -0.00195 2.05413 A18 2.10904 0.00027 0.00000 -0.02657 -0.02676 2.08228 A19 1.66420 0.00026 0.00000 0.01041 0.01022 1.67442 A20 2.12414 0.00113 0.00000 0.01613 0.01435 2.13849 A21 2.17560 -0.00178 0.00000 -0.06489 -0.06566 2.10994 A22 1.80446 0.00054 0.00000 0.04493 0.04550 1.84997 A23 1.45965 -0.00137 0.00000 0.01882 0.01885 1.47850 A24 1.95655 0.00071 0.00000 0.02854 0.02691 1.98347 A25 1.86265 0.00388 0.00000 0.06498 0.06398 1.92663 A26 2.14253 0.00006 0.00000 0.00972 0.00890 2.15143 A27 2.12124 -0.00051 0.00000 -0.03378 -0.03614 2.08510 A28 1.53466 -0.00275 0.00000 -0.02458 -0.02458 1.51008 A29 1.49617 -0.00048 0.00000 0.03700 0.03918 1.53535 A30 1.99633 0.00024 0.00000 0.00584 0.00543 2.00176 D1 0.90515 0.00090 0.00000 -0.10085 -0.09933 0.80583 D2 3.10136 0.00023 0.00000 -0.11764 -0.11667 2.98469 D3 -1.19514 -0.00049 0.00000 -0.11576 -0.11475 -1.30989 D4 3.07730 -0.00014 0.00000 -0.12839 -0.12739 2.94991 D5 -1.00968 -0.00081 0.00000 -0.14518 -0.14473 -1.15441 D6 0.97700 -0.00153 0.00000 -0.14331 -0.14281 0.83419 D7 -1.25537 0.00159 0.00000 -0.08781 -0.08813 -1.34349 D8 0.94084 0.00092 0.00000 -0.10461 -0.10547 0.83537 D9 2.92752 0.00021 0.00000 -0.10273 -0.10355 2.82397 D10 0.03689 0.00086 0.00000 0.07131 0.07148 0.10837 D11 1.75668 0.00013 0.00000 0.08956 0.08967 1.84635 D12 -1.62708 -0.00087 0.00000 -0.00384 -0.00269 -1.62977 D13 -1.79159 0.00039 0.00000 0.00052 0.00065 -1.79094 D14 -0.07181 -0.00034 0.00000 0.01878 0.01885 -0.05296 D15 2.82762 -0.00134 0.00000 -0.07463 -0.07352 2.75410 D16 1.84714 0.00116 0.00000 -0.00288 -0.00325 1.84389 D17 -2.71625 0.00043 0.00000 0.01538 0.01494 -2.70131 D18 0.18317 -0.00057 0.00000 -0.07803 -0.07742 0.10574 D19 -1.12843 0.00188 0.00000 0.05831 0.05914 -1.06929 D20 1.82546 0.00100 0.00000 0.04479 0.04487 1.87033 D21 -3.09300 0.00179 0.00000 0.07753 0.07835 -3.01466 D22 -0.13912 0.00091 0.00000 0.06402 0.06408 -0.07504 D23 0.54512 0.00158 0.00000 0.05402 0.05432 0.59945 D24 -2.78418 0.00070 0.00000 0.04051 0.04005 -2.74412 D25 -0.00507 -0.00002 0.00000 0.03514 0.03419 0.02912 D26 2.95527 0.00001 0.00000 0.07371 0.07275 3.02803 D27 -2.96295 0.00074 0.00000 0.04865 0.04846 -2.91449 D28 -0.00260 0.00077 0.00000 0.08721 0.08702 0.08442 D29 1.02928 -0.00105 0.00000 -0.02604 -0.02835 1.00093 D30 2.93767 0.00014 0.00000 0.04090 0.04002 2.97769 D31 -0.47078 0.00051 0.00000 -0.05316 -0.05331 -0.52408 D32 -1.92553 -0.00104 0.00000 -0.06865 -0.07024 -1.99576 D33 -0.01713 0.00015 0.00000 -0.00171 -0.00187 -0.01900 D34 2.85760 0.00053 0.00000 -0.09577 -0.09519 2.76241 D35 -0.96689 0.00160 0.00000 -0.00286 -0.00388 -0.97078 D36 -3.12544 0.00185 0.00000 -0.01502 -0.01500 -3.14044 D37 1.15688 0.00130 0.00000 -0.02059 -0.01940 1.13748 D38 -3.13798 0.00016 0.00000 -0.03612 -0.03735 3.10786 D39 0.98666 0.00041 0.00000 -0.04828 -0.04846 0.93820 D40 -1.01420 -0.00014 0.00000 -0.05385 -0.05287 -1.06707 D41 1.20334 -0.00027 0.00000 -0.06824 -0.06959 1.13376 D42 -0.95520 -0.00001 0.00000 -0.08040 -0.08070 -1.03590 D43 -2.95607 -0.00057 0.00000 -0.08597 -0.08511 -3.04117 Item Value Threshold Converged? Maximum Force 0.016976 0.000450 NO RMS Force 0.002711 0.000300 NO Maximum Displacement 0.230523 0.001800 NO RMS Displacement 0.064219 0.001200 NO Predicted change in Energy=-4.574438D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.772629 -1.694972 -0.260290 2 6 0 -1.423335 0.222418 0.285388 3 6 0 -0.577764 1.002613 -0.478625 4 6 0 0.830059 0.964588 -0.319701 5 6 0 1.453584 0.122869 0.583698 6 6 0 0.608294 -1.758569 -0.234431 7 1 0 -1.322032 -2.224601 0.511576 8 1 0 -2.483822 0.181716 0.066623 9 1 0 -0.970909 1.525582 -1.350554 10 1 0 2.527074 -0.016516 0.604291 11 1 0 1.163787 -2.267578 0.540018 12 1 0 0.957378 -0.173288 1.505486 13 1 0 1.435803 1.526903 -1.031213 14 1 0 1.169033 -1.569098 -1.145123 15 1 0 -1.325914 -1.555833 -1.184099 16 1 0 -1.185493 -0.005044 1.323050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.097037 0.000000 3 C 2.713413 1.381090 0.000000 4 C 3.105705 2.448415 1.417275 0.000000 5 C 2.995478 2.894056 2.455372 1.383259 0.000000 6 C 1.382629 2.884794 3.015044 2.733503 2.218932 7 H 1.085416 2.459537 3.456782 3.936172 3.635913 8 H 2.560666 1.083581 2.145746 3.426944 3.971649 9 H 3.405871 2.139914 1.090100 2.149618 3.403983 10 H 3.801678 3.970455 3.442578 2.167068 1.082697 11 H 2.172114 3.599738 3.842497 3.361159 2.408346 12 H 2.902829 2.704259 2.770578 2.154596 1.087944 13 H 3.981454 3.407314 2.152832 1.090583 2.139992 14 H 2.137482 3.460674 3.179500 2.686223 2.435682 15 H 1.085774 2.308908 2.757366 3.427525 3.697128 16 H 2.352293 1.088600 2.151915 2.775116 2.743671 6 7 8 9 10 6 C 0.000000 7 H 2.121290 0.000000 8 H 3.662857 2.708892 0.000000 9 H 3.811201 4.201747 2.470480 0.000000 10 H 2.723953 4.438451 5.043556 4.293642 0.000000 11 H 1.080479 2.486353 4.419072 4.745445 2.632482 12 H 2.379557 3.223578 3.746761 3.842058 1.816776 13 H 3.480511 4.905062 4.286984 2.427805 2.499577 14 H 1.086134 3.062637 4.228124 3.768103 2.704669 15 H 2.164285 1.822794 2.433954 3.106260 4.518113 16 H 2.952671 2.367185 1.816356 3.088206 3.781520 11 12 13 14 15 11 H 0.000000 12 H 2.315337 0.000000 13 H 4.115926 3.091017 0.000000 14 H 1.824172 3.003134 3.109560 0.000000 15 H 3.110911 3.789290 4.141704 2.495287 0.000000 16 H 3.354298 2.157194 3.841953 3.752591 2.951349 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 -1.647408 0.048228 -0.191998 2 6 0 -0.248188 1.446255 0.504614 3 6 0 0.832531 1.144015 -0.300437 4 6 0 1.451849 -0.130644 -0.281514 5 6 0 0.997959 -1.165746 0.515953 6 6 0 -1.063655 -1.200117 -0.303942 7 1 0 -2.368807 0.204301 0.603837 8 1 0 -0.776482 2.385189 0.388612 9 1 0 1.110854 1.825841 -1.104159 10 1 0 1.372050 -2.177697 0.425163 11 1 0 -1.254686 -2.007932 0.387705 12 1 0 0.508589 -0.965120 1.466683 13 1 0 2.228522 -0.327805 -1.021296 14 1 0 -0.638875 -1.507971 -1.254981 15 1 0 -1.783590 0.699743 -1.049837 16 1 0 -0.336094 1.019505 1.502215 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3161488 3.8019888 2.4073461 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 143.4017536487 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise1\product_minimisedTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999573 0.001540 0.003068 0.029007 Ang= 3.35 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) = 0.114251758083 A.U. after 15 cycles NFock= 14 Conv=0.48D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.013542245 -0.012140747 0.000494957 2 6 0.004572417 0.012595918 0.002509010 3 6 -0.004983163 -0.004927599 0.002585889 4 6 0.010484476 -0.006852648 0.009788265 5 6 -0.011260130 0.014197329 -0.003714775 6 6 -0.009758700 -0.001815573 -0.008006180 7 1 -0.003102544 0.005011302 0.000786244 8 1 0.000947730 -0.001739722 -0.000174935 9 1 0.000056766 0.000791263 0.000180639 10 1 -0.002964615 -0.000339935 -0.002050264 11 1 -0.002086044 0.001131526 0.000085597 12 1 0.001433520 -0.001765442 -0.002303895 13 1 -0.000195004 -0.001162443 -0.001345785 14 1 0.000988524 -0.000212613 0.002386830 15 1 0.002311007 0.000005425 0.000909014 16 1 0.000013516 -0.002776041 -0.002130613 ------------------------------------------------------------------- Cartesian Forces: Max 0.014197329 RMS 0.005453790 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016358580 RMS 0.002809657 Search for a saddle point. Step number 33 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- -0.04170 -0.00136 0.00696 0.01279 0.01587 Eigenvalues --- 0.01684 0.01851 0.02262 0.02500 0.02699 Eigenvalues --- 0.02782 0.03025 0.03523 0.03544 0.04023 Eigenvalues --- 0.04947 0.05302 0.05449 0.05704 0.06570 Eigenvalues --- 0.06717 0.07090 0.08222 0.09548 0.10425 Eigenvalues --- 0.10641 0.11629 0.12666 0.23939 0.23979 Eigenvalues --- 0.24081 0.24121 0.24968 0.25294 0.25596 Eigenvalues --- 0.26406 0.26838 0.27318 0.37176 0.42788 Eigenvalues --- 0.46320 0.70916 Eigenvectors required to have negative eigenvalues: R1 R12 D15 D34 D31 1 0.61858 0.42453 0.25059 0.24255 0.22578 D18 D13 D23 D12 D24 1 0.16951 0.15821 -0.13262 0.12613 -0.12091 RFO step: Lambda0=2.112094266D-03 Lambda=-3.78986614D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.756 Iteration 1 RMS(Cart)= 0.06414582 RMS(Int)= 0.00284347 Iteration 2 RMS(Cart)= 0.00307781 RMS(Int)= 0.00131774 Iteration 3 RMS(Cart)= 0.00000507 RMS(Int)= 0.00131773 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00131773 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.96283 0.00482 0.00000 0.00427 0.00312 3.96595 R2 2.61279 -0.01213 0.00000 -0.00752 -0.00841 2.60438 R3 2.05114 -0.00032 0.00000 -0.00373 -0.00373 2.04741 R4 2.05182 -0.00195 0.00000 -0.00869 -0.00869 2.04313 R5 2.60988 -0.00716 0.00000 -0.00730 -0.00774 2.60214 R6 2.04767 -0.00083 0.00000 0.00302 0.00302 2.05069 R7 2.05716 -0.00145 0.00000 -0.01499 -0.01499 2.04217 R8 2.67826 -0.00151 0.00000 -0.01451 -0.01352 2.66475 R9 2.05999 0.00021 0.00000 0.00494 0.00494 2.06494 R10 2.61398 -0.01636 0.00000 -0.05269 -0.05120 2.56278 R11 2.06090 0.00017 0.00000 0.00241 0.00241 2.06331 R12 4.19317 0.00310 0.00000 -0.15617 -0.15579 4.03739 R13 2.04600 -0.00293 0.00000 0.00766 0.00766 2.05366 R14 2.05592 -0.00213 0.00000 0.00374 0.00374 2.05966 R15 2.04181 -0.00154 0.00000 0.00837 0.00837 2.05018 R16 2.05250 -0.00153 0.00000 -0.00071 -0.00071 2.05179 A1 1.92528 -0.00118 0.00000 0.00959 0.00690 1.93217 A2 1.67503 -0.00357 0.00000 0.01040 0.01064 1.68566 A3 1.51688 0.00179 0.00000 -0.08153 -0.07918 1.43770 A4 2.05986 0.00319 0.00000 0.00213 0.00279 2.06265 A5 2.13029 -0.00135 0.00000 0.01667 0.01498 2.14527 A6 1.99286 -0.00061 0.00000 0.00973 0.00889 2.00175 A7 1.75442 0.00235 0.00000 0.02453 0.02317 1.77759 A8 1.78934 -0.00185 0.00000 -0.06715 -0.06710 1.72224 A9 1.55999 -0.00279 0.00000 -0.01514 -0.01575 1.54424 A10 2.10451 -0.00052 0.00000 -0.03453 -0.03416 2.07035 A11 2.10782 0.00145 0.00000 0.04993 0.04884 2.15666 A12 1.98059 0.00003 0.00000 0.01231 0.01098 1.99157 A13 2.13055 -0.00160 0.00000 -0.00642 -0.00746 2.12309 A14 2.08597 0.00099 0.00000 0.00234 0.00297 2.08893 A15 2.04970 0.00064 0.00000 0.00153 0.00190 2.05160 A16 2.13805 -0.00263 0.00000 -0.05396 -0.05329 2.08476 A17 2.05413 0.00100 0.00000 0.02883 0.02800 2.08213 A18 2.08228 0.00159 0.00000 0.03163 0.03066 2.11294 A19 1.67442 0.00484 0.00000 0.06109 0.05942 1.73384 A20 2.13849 -0.00201 0.00000 -0.03450 -0.03424 2.10425 A21 2.10994 0.00182 0.00000 0.04654 0.04147 2.15142 A22 1.84997 -0.00326 0.00000 -0.04604 -0.04587 1.80410 A23 1.47850 -0.00221 0.00000 0.08048 0.07809 1.55659 A24 1.98347 0.00041 0.00000 -0.04157 -0.04091 1.94255 A25 1.92663 -0.00243 0.00000 -0.04637 -0.04808 1.87854 A26 2.15143 -0.00166 0.00000 -0.04476 -0.04563 2.10580 A27 2.08510 0.00218 0.00000 0.01379 0.01389 2.09899 A28 1.51008 0.00104 0.00000 0.02985 0.03003 1.54011 A29 1.53535 0.00038 0.00000 0.12283 0.12251 1.65787 A30 2.00176 -0.00017 0.00000 -0.00026 -0.00510 1.99666 D1 0.80583 0.00014 0.00000 -0.09399 -0.09525 0.71058 D2 2.98469 -0.00020 0.00000 -0.14749 -0.14808 2.83661 D3 -1.30989 -0.00100 0.00000 -0.14427 -0.14421 -1.45410 D4 2.94991 0.00149 0.00000 -0.08282 -0.08398 2.86593 D5 -1.15441 0.00115 0.00000 -0.13633 -0.13682 -1.29122 D6 0.83419 0.00036 0.00000 -0.13311 -0.13294 0.70125 D7 -1.34349 0.00108 0.00000 -0.08054 -0.08181 -1.42531 D8 0.83537 0.00074 0.00000 -0.13405 -0.13464 0.70073 D9 2.82397 -0.00005 0.00000 -0.13083 -0.13077 2.69320 D10 0.10837 -0.00090 0.00000 0.10315 0.10111 0.20948 D11 1.84635 -0.00212 0.00000 0.08611 0.08545 1.93180 D12 -1.62977 -0.00086 0.00000 -0.02642 -0.02692 -1.65670 D13 -1.79094 0.00263 0.00000 0.08212 0.08110 -1.70984 D14 -0.05296 0.00140 0.00000 0.06509 0.06544 0.01248 D15 2.75410 0.00266 0.00000 -0.04745 -0.04693 2.70716 D16 1.84389 -0.00009 0.00000 0.01399 0.01213 1.85602 D17 -2.70131 -0.00131 0.00000 -0.00305 -0.00353 -2.70484 D18 0.10574 -0.00005 0.00000 -0.11558 -0.11590 -0.01016 D19 -1.06929 -0.00007 0.00000 0.04301 0.04336 -1.02593 D20 1.87033 0.00019 0.00000 0.02824 0.02890 1.89923 D21 -3.01466 0.00079 0.00000 0.12377 0.12361 -2.89105 D22 -0.07504 0.00105 0.00000 0.10901 0.10915 0.03411 D23 0.59945 -0.00158 0.00000 0.05236 0.05227 0.65172 D24 -2.74412 -0.00133 0.00000 0.03759 0.03781 -2.70631 D25 0.02912 -0.00027 0.00000 0.01153 0.01248 0.04160 D26 3.02803 -0.00046 0.00000 0.06727 0.06813 3.09616 D27 -2.91449 -0.00057 0.00000 0.02589 0.02650 -2.88799 D28 0.08442 -0.00075 0.00000 0.08163 0.08215 0.16657 D29 1.00093 0.00103 0.00000 0.03710 0.03919 1.04012 D30 2.97769 -0.00023 0.00000 0.01143 0.01143 2.98913 D31 -0.52408 0.00060 0.00000 -0.09676 -0.09742 -0.62150 D32 -1.99576 0.00127 0.00000 -0.01913 -0.01709 -2.01286 D33 -0.01900 0.00000 0.00000 -0.04481 -0.04485 -0.06385 D34 2.76241 0.00084 0.00000 -0.15299 -0.15370 2.60870 D35 -0.97078 -0.00225 0.00000 -0.12054 -0.12211 -1.09288 D36 -3.14044 -0.00044 0.00000 -0.07596 -0.07652 3.06623 D37 1.13748 -0.00016 0.00000 -0.06343 -0.06690 1.07058 D38 3.10786 -0.00103 0.00000 -0.09354 -0.09338 3.01447 D39 0.93820 0.00077 0.00000 -0.04896 -0.04779 0.89040 D40 -1.06707 0.00105 0.00000 -0.03643 -0.03818 -1.10525 D41 1.13376 -0.00078 0.00000 -0.07119 -0.06912 1.06463 D42 -1.03590 0.00102 0.00000 -0.02661 -0.02353 -1.05944 D43 -3.04117 0.00130 0.00000 -0.01408 -0.01392 -3.05509 Item Value Threshold Converged? Maximum Force 0.016359 0.000450 NO RMS Force 0.002810 0.000300 NO Maximum Displacement 0.206226 0.001800 NO RMS Displacement 0.064437 0.001200 NO Predicted change in Energy=-1.139159D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.741972 -1.695001 -0.206654 2 6 0 -1.406484 0.236881 0.273716 3 6 0 -0.562385 1.021703 -0.479714 4 6 0 0.837623 0.967081 -0.320214 5 6 0 1.374384 0.087792 0.561789 6 6 0 0.634103 -1.734887 -0.271532 7 1 0 -1.230318 -2.202582 0.616590 8 1 0 -2.440738 0.136781 -0.039195 9 1 0 -0.951276 1.551301 -1.352823 10 1 0 2.448798 -0.071168 0.599180 11 1 0 1.207834 -2.271118 0.477009 12 1 0 0.902518 -0.171920 1.509324 13 1 0 1.473215 1.574805 -0.967396 14 1 0 1.140662 -1.615631 -1.224448 15 1 0 -1.366768 -1.538138 -1.074969 16 1 0 -1.236082 0.005293 1.315433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.098690 0.000000 3 C 2.736292 1.376992 0.000000 4 C 3.097531 2.433508 1.410123 0.000000 5 C 2.871902 2.799721 2.389140 1.356167 0.000000 6 C 1.378180 2.889491 3.012260 2.710059 2.136492 7 H 1.083444 2.469732 3.470451 3.898813 3.468903 8 H 2.503853 1.085180 2.122582 3.393527 3.862478 9 H 3.449056 2.140220 1.092717 2.146569 3.349073 10 H 3.669770 3.881239 3.380177 2.125824 1.086753 11 H 2.145005 3.628504 3.858971 3.355376 2.366301 12 H 2.822890 2.650535 2.743529 2.156095 1.089923 13 H 4.022115 3.409262 2.165045 1.091856 2.135270 14 H 2.141615 3.487728 3.226535 2.753157 2.479298 15 H 1.081178 2.229623 2.748480 3.421274 3.582811 16 H 2.334929 1.080668 2.170141 2.810806 2.718330 6 7 8 9 10 6 C 0.000000 7 H 2.117443 0.000000 8 H 3.607183 2.714368 0.000000 9 H 3.805476 4.248304 2.438233 0.000000 10 H 2.611363 4.251955 4.935415 4.243020 0.000000 11 H 1.084908 2.443105 4.401877 4.756146 2.528773 12 H 2.384610 3.077264 3.697373 3.820724 1.797080 13 H 3.484594 4.907826 4.271826 2.455049 2.472882 14 H 1.085759 3.058672 4.159592 3.797650 2.724372 15 H 2.165110 1.822491 2.243121 3.129611 4.417387 16 H 3.007371 2.315843 1.817554 3.096909 3.754625 11 12 13 14 15 11 H 0.000000 12 H 2.359136 0.000000 13 H 4.116777 3.083973 0.000000 14 H 1.824590 3.100730 3.218004 0.000000 15 H 3.094264 3.700646 4.215149 2.513077 0.000000 16 H 3.443505 2.154672 3.874915 3.837617 2.848381 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 -1.577186 0.426886 -0.165447 2 6 0 0.135800 1.459586 0.469936 3 6 0 1.117684 0.880879 -0.302792 4 6 0 1.375567 -0.504665 -0.255774 5 6 0 0.609555 -1.299051 0.532493 6 6 0 -1.302348 -0.912397 -0.339129 7 1 0 -2.211206 0.715700 0.664285 8 1 0 -0.184450 2.469077 0.233330 9 1 0 1.576441 1.453117 -1.112801 10 1 0 0.696575 -2.380920 0.477550 11 1 0 -1.721284 -1.654622 0.332152 12 1 0 0.216096 -0.982037 1.498217 13 1 0 2.134086 -0.929665 -0.916210 14 1 0 -1.037568 -1.293868 -1.320579 15 1 0 -1.534798 1.144842 -0.972719 16 1 0 -0.088335 1.150950 1.481050 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4559598 3.8455425 2.4599678 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 144.1449770637 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise1\product_minimisedTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.991789 0.007678 0.006549 0.127483 Ang= 14.69 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) = 0.116576149302 A.U. after 14 cycles NFock= 13 Conv=0.56D-08 -V/T= 1.0055 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 0.000598666 -0.002691390 0.000057520 2 6 -0.005298617 0.000737426 -0.001273355 3 6 -0.001704944 0.002813990 -0.005655438 4 6 -0.009203054 0.018331417 -0.008304188 5 6 0.018186517 -0.013959941 0.018947647 6 6 0.001592903 -0.002180655 -0.001055766 7 1 -0.003514064 0.003534726 0.001006297 8 1 -0.001781799 0.001329608 0.003605687 9 1 -0.000192167 0.000394164 0.001164705 10 1 -0.000692454 -0.001481400 -0.000718605 11 1 0.000291410 0.001050020 -0.000962686 12 1 -0.001594338 -0.002443134 -0.003921024 13 1 -0.001236456 -0.003651282 -0.003093872 14 1 0.001067684 0.003188043 0.002821129 15 1 0.001624011 -0.004502746 -0.003124030 16 1 0.001856703 -0.000468844 0.000505978 ------------------------------------------------------------------- Cartesian Forces: Max 0.018947647 RMS 0.005806300 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023538713 RMS 0.003120109 Search for a saddle point. Step number 34 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- -0.04094 -0.00495 0.00741 0.01228 0.01597 Eigenvalues --- 0.01848 0.01974 0.02463 0.02571 0.02713 Eigenvalues --- 0.02802 0.03036 0.03543 0.03544 0.04107 Eigenvalues --- 0.04946 0.05240 0.05634 0.05831 0.06647 Eigenvalues --- 0.06705 0.07063 0.08208 0.09406 0.10422 Eigenvalues --- 0.10757 0.11672 0.12838 0.23941 0.23979 Eigenvalues --- 0.24085 0.24129 0.25194 0.25399 0.25619 Eigenvalues --- 0.26455 0.26823 0.27329 0.38360 0.43359 Eigenvalues --- 0.46308 0.70864 Eigenvectors required to have negative eigenvalues: R1 R12 D15 D34 D31 1 0.62112 0.43645 0.24157 0.23431 0.22645 D18 D13 D23 D24 D12 1 0.15792 0.14453 -0.13272 -0.12621 0.11866 RFO step: Lambda0=4.387473622D-04 Lambda=-4.98876009D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.911 Iteration 1 RMS(Cart)= 0.08303461 RMS(Int)= 0.00405703 Iteration 2 RMS(Cart)= 0.00454296 RMS(Int)= 0.00153946 Iteration 3 RMS(Cart)= 0.00001154 RMS(Int)= 0.00153943 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00153943 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.96595 0.00583 0.00000 -0.01394 -0.01312 3.95283 R2 2.60438 0.00453 0.00000 0.01241 0.01279 2.61717 R3 2.04741 0.00069 0.00000 -0.00305 -0.00305 2.04436 R4 2.04313 0.00092 0.00000 0.00131 0.00131 2.04444 R5 2.60214 0.00467 0.00000 0.02598 0.02694 2.62908 R6 2.05069 0.00054 0.00000 -0.00071 -0.00071 2.04998 R7 2.04217 0.00088 0.00000 0.00208 0.00208 2.04425 R8 2.66475 0.00399 0.00000 0.00452 0.00370 2.66844 R9 2.06494 -0.00067 0.00000 -0.00402 -0.00402 2.06092 R10 2.56278 0.02354 0.00000 0.11874 0.11695 2.67973 R11 2.06331 -0.00092 0.00000 -0.01131 -0.01131 2.05200 R12 4.03739 -0.00205 0.00000 -0.20920 -0.20915 3.82824 R13 2.05366 -0.00049 0.00000 -0.00468 -0.00468 2.04898 R14 2.05966 -0.00214 0.00000 -0.01470 -0.01470 2.04496 R15 2.05018 -0.00103 0.00000 0.00641 0.00641 2.05659 R16 2.05179 -0.00163 0.00000 -0.00401 -0.00401 2.04777 A1 1.93217 0.00048 0.00000 0.00396 0.00066 1.93284 A2 1.68566 -0.00200 0.00000 -0.04463 -0.04170 1.64396 A3 1.43770 0.00157 0.00000 -0.00895 -0.00870 1.42900 A4 2.06265 0.00142 0.00000 0.02638 0.02539 2.08804 A5 2.14527 -0.00108 0.00000 -0.00351 -0.00271 2.14256 A6 2.00175 -0.00049 0.00000 -0.00481 -0.00550 1.99625 A7 1.77759 0.00023 0.00000 0.02321 0.01976 1.79734 A8 1.72224 0.00254 0.00000 0.03150 0.03290 1.75513 A9 1.54424 -0.00175 0.00000 -0.05627 -0.05592 1.48832 A10 2.07035 -0.00033 0.00000 0.01781 0.01633 2.08669 A11 2.15666 0.00040 0.00000 -0.00832 -0.00702 2.14964 A12 1.99157 -0.00043 0.00000 -0.01009 -0.00963 1.98195 A13 2.12309 0.00033 0.00000 0.01458 0.01330 2.13638 A14 2.08893 -0.00057 0.00000 -0.01378 -0.01346 2.07548 A15 2.05160 0.00021 0.00000 0.00477 0.00508 2.05668 A16 2.08476 0.00064 0.00000 0.03037 0.02508 2.10984 A17 2.08213 -0.00132 0.00000 -0.00566 -0.00429 2.07784 A18 2.11294 0.00051 0.00000 -0.02999 -0.02820 2.08474 A19 1.73384 -0.00238 0.00000 0.02349 0.02150 1.75534 A20 2.10425 0.00264 0.00000 -0.02012 -0.01934 2.08492 A21 2.15142 -0.00153 0.00000 -0.03735 -0.03928 2.11213 A22 1.80410 -0.00003 0.00000 -0.01175 -0.00947 1.79463 A23 1.55659 -0.00143 0.00000 0.04357 0.04416 1.60075 A24 1.94255 0.00049 0.00000 0.03342 0.03275 1.97531 A25 1.87854 0.00313 0.00000 0.03735 0.03217 1.91072 A26 2.10580 0.00150 0.00000 -0.00781 -0.00733 2.09847 A27 2.09899 -0.00040 0.00000 0.00207 -0.00229 2.09670 A28 1.54011 -0.00374 0.00000 -0.02957 -0.02835 1.51176 A29 1.65787 -0.00117 0.00000 0.08186 0.08382 1.74168 A30 1.99666 -0.00050 0.00000 -0.03550 -0.03602 1.96064 D1 0.71058 0.00091 0.00000 -0.16715 -0.16559 0.54499 D2 2.83661 0.00149 0.00000 -0.13019 -0.12892 2.70769 D3 -1.45410 0.00089 0.00000 -0.14791 -0.14722 -1.60132 D4 2.86593 0.00166 0.00000 -0.15924 -0.15824 2.70769 D5 -1.29122 0.00224 0.00000 -0.12228 -0.12157 -1.41279 D6 0.70125 0.00163 0.00000 -0.14000 -0.13987 0.56138 D7 -1.42531 0.00146 0.00000 -0.16046 -0.15960 -1.58491 D8 0.70073 0.00204 0.00000 -0.12350 -0.12293 0.57780 D9 2.69320 0.00143 0.00000 -0.14122 -0.14123 2.55197 D10 0.20948 0.00176 0.00000 0.15929 0.16159 0.37107 D11 1.93180 -0.00021 0.00000 0.14381 0.14414 2.07594 D12 -1.65670 0.00123 0.00000 0.02828 0.03032 -1.62637 D13 -1.70984 0.00313 0.00000 0.19796 0.19977 -1.51007 D14 0.01248 0.00117 0.00000 0.18247 0.18231 0.19480 D15 2.70716 0.00260 0.00000 0.06695 0.06850 2.77566 D16 1.85602 0.00361 0.00000 0.14914 0.14989 2.00591 D17 -2.70484 0.00165 0.00000 0.13366 0.13244 -2.57240 D18 -0.01016 0.00309 0.00000 0.01814 0.01862 0.00846 D19 -1.02593 0.00191 0.00000 0.05796 0.06024 -0.96569 D20 1.89923 0.00183 0.00000 0.08887 0.08957 1.98880 D21 -2.89105 -0.00116 0.00000 -0.00147 0.00023 -2.89082 D22 0.03411 -0.00124 0.00000 0.02944 0.02956 0.06367 D23 0.65172 0.00003 0.00000 0.00226 0.00305 0.65477 D24 -2.70631 -0.00005 0.00000 0.03317 0.03239 -2.67392 D25 0.04160 0.00026 0.00000 0.10225 0.10174 0.14335 D26 3.09616 -0.00190 0.00000 0.03253 0.03070 3.12686 D27 -2.88799 0.00043 0.00000 0.07422 0.07493 -2.81306 D28 0.16657 -0.00173 0.00000 0.00451 0.00389 0.17046 D29 1.04012 -0.00169 0.00000 -0.10235 -0.10498 0.93514 D30 2.98913 -0.00232 0.00000 -0.10865 -0.10982 2.87930 D31 -0.62150 0.00200 0.00000 -0.16280 -0.16247 -0.78398 D32 -2.01286 0.00059 0.00000 -0.03269 -0.03490 -2.04775 D33 -0.06385 -0.00003 0.00000 -0.03898 -0.03974 -0.10359 D34 2.60870 0.00428 0.00000 -0.09314 -0.09239 2.51631 D35 -1.09288 0.00252 0.00000 -0.04302 -0.04294 -1.13583 D36 3.06623 0.00175 0.00000 -0.03023 -0.02965 3.03659 D37 1.07058 0.00256 0.00000 0.00735 0.00960 1.08017 D38 3.01447 0.00061 0.00000 -0.02626 -0.02694 2.98753 D39 0.89040 -0.00015 0.00000 -0.01347 -0.01364 0.87676 D40 -1.10525 0.00066 0.00000 0.02412 0.02560 -1.07965 D41 1.06463 0.00047 0.00000 -0.07067 -0.07105 0.99358 D42 -1.05944 -0.00030 0.00000 -0.05788 -0.05776 -1.11719 D43 -3.05509 0.00051 0.00000 -0.02030 -0.01851 -3.07360 Item Value Threshold Converged? Maximum Force 0.023539 0.000450 NO RMS Force 0.003120 0.000300 NO Maximum Displacement 0.274744 0.001800 NO RMS Displacement 0.083086 0.001200 NO Predicted change in Energy=-3.466302D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.727223 -1.693226 -0.138100 2 6 0 -1.459985 0.236498 0.200481 3 6 0 -0.564520 1.038202 -0.500227 4 6 0 0.828350 0.995008 -0.272159 5 6 0 1.398254 0.003538 0.566334 6 6 0 0.650019 -1.676534 -0.283039 7 1 0 -1.165473 -2.103284 0.761978 8 1 0 -2.477402 0.128980 -0.160212 9 1 0 -0.921419 1.592792 -1.368812 10 1 0 2.468436 -0.168308 0.537522 11 1 0 1.280697 -2.230261 0.409803 12 1 0 0.953033 -0.242036 1.521589 13 1 0 1.479062 1.635188 -0.860262 14 1 0 1.092306 -1.597193 -1.269117 15 1 0 -1.405129 -1.637301 -0.979387 16 1 0 -1.345890 -0.000871 1.249703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.091748 0.000000 3 C 2.760128 1.391250 0.000000 4 C 3.108758 2.456665 1.412079 0.000000 5 C 2.809429 2.890960 2.461822 1.418053 0.000000 6 C 1.384948 2.888875 2.981957 2.677509 2.025816 7 H 1.081828 2.424169 3.438493 3.826771 3.324105 8 H 2.526667 1.084803 2.145090 3.419142 3.945164 9 H 3.514296 2.142957 1.090590 2.149810 3.413415 10 H 3.604730 3.963579 3.425115 2.167665 1.084274 11 H 2.149500 3.693245 3.862102 3.327469 2.242360 12 H 2.771964 2.792308 2.833676 2.182512 1.082147 13 H 4.058022 3.423376 2.159223 1.085873 2.168868 14 H 2.144553 3.469341 3.206489 2.789821 2.454552 15 H 1.081872 2.214999 2.845090 3.523869 3.597300 16 H 2.274382 1.081771 2.180015 2.834635 2.827957 6 7 8 9 10 6 C 0.000000 7 H 2.137800 0.000000 8 H 3.613271 2.748562 0.000000 9 H 3.786398 4.273266 2.454494 0.000000 10 H 2.500942 4.123083 5.003652 4.269274 0.000000 11 H 1.088301 2.474652 4.473728 4.756944 2.383000 12 H 2.325142 2.920500 3.838489 3.903151 1.808389 13 H 3.462369 4.858126 4.290960 2.454125 2.487018 14 H 1.083634 3.078805 4.117300 3.773728 2.683169 15 H 2.170270 1.818496 2.222739 3.289244 4.411742 16 H 3.023375 2.165772 1.812468 3.094601 3.883854 11 12 13 14 15 11 H 0.000000 12 H 2.301406 0.000000 13 H 4.073586 3.077968 0.000000 14 H 1.804173 3.105461 3.281010 0.000000 15 H 3.081414 3.709795 4.363706 2.514504 0.000000 16 H 3.546065 2.327473 3.887028 3.851947 2.765910 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 -1.486391 0.658994 -0.125525 2 6 0 0.361687 1.471629 0.421870 3 6 0 1.268624 0.692960 -0.289970 4 6 0 1.301591 -0.714966 -0.186886 5 6 0 0.292952 -1.416818 0.520874 6 6 0 -1.368360 -0.695912 -0.387019 7 1 0 -1.987442 0.988371 0.774925 8 1 0 0.212981 2.509404 0.143112 9 1 0 1.858677 1.159769 -1.079472 10 1 0 0.194772 -2.488278 0.386772 11 1 0 -1.926957 -1.418848 0.204363 12 1 0 -0.048772 -1.075726 1.489338 13 1 0 2.023575 -1.270197 -0.778138 14 1 0 -1.190088 -1.041191 -1.398585 15 1 0 -1.415827 1.412708 -0.898431 16 1 0 0.058461 1.248665 1.436055 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3621177 3.9315443 2.4353524 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 143.9153890623 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise1\product_minimisedTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996576 -0.002224 0.010667 0.081966 Ang= -9.49 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) = 0.115742519184 A.U. after 15 cycles NFock= 14 Conv=0.92D-08 -V/T= 1.0055 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 -0.022515488 0.021164723 0.002408809 2 6 0.006299014 -0.020411852 -0.000685000 3 6 0.023420972 0.001951148 0.003051115 4 6 -0.016178212 -0.010126692 0.006257521 5 6 -0.016163599 -0.004002339 -0.019445919 6 6 0.026281872 0.012469350 0.010119175 7 1 -0.001030662 -0.002061718 -0.000125651 8 1 -0.000123838 0.002114419 0.001981512 9 1 0.000213065 0.001986634 0.001523078 10 1 -0.000828731 0.001837551 0.000141891 11 1 -0.001529669 -0.004177633 -0.001200475 12 1 -0.001227807 0.001038661 0.000817693 13 1 0.000182038 -0.002339604 -0.002235815 14 1 0.000097560 0.002906817 -0.000514080 15 1 0.002404951 -0.007428789 -0.003944755 16 1 0.000698533 0.005079326 0.001850900 ------------------------------------------------------------------- Cartesian Forces: Max 0.026281872 RMS 0.009310308 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024004301 RMS 0.004531448 Search for a saddle point. Step number 35 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- -0.05448 -0.00246 0.00780 0.01199 0.01682 Eigenvalues --- 0.01957 0.02011 0.02445 0.02534 0.02736 Eigenvalues --- 0.02854 0.03251 0.03547 0.03640 0.04491 Eigenvalues --- 0.04929 0.05202 0.05717 0.05905 0.06713 Eigenvalues --- 0.06758 0.07233 0.08023 0.09358 0.10434 Eigenvalues --- 0.10752 0.11761 0.13043 0.23943 0.23978 Eigenvalues --- 0.24086 0.24136 0.25252 0.25466 0.25620 Eigenvalues --- 0.26455 0.26832 0.27361 0.39229 0.43346 Eigenvalues --- 0.46259 0.71077 Eigenvectors required to have negative eigenvalues: R1 R12 D31 D34 D15 1 0.55054 0.52263 0.26495 0.24933 0.16490 D24 D23 A23 A29 D11 1 -0.13791 -0.13022 -0.13001 -0.12561 -0.11684 RFO step: Lambda0=4.604141486D-03 Lambda=-8.51035133D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.747 Iteration 1 RMS(Cart)= 0.06567554 RMS(Int)= 0.00383177 Iteration 2 RMS(Cart)= 0.00351690 RMS(Int)= 0.00058113 Iteration 3 RMS(Cart)= 0.00002047 RMS(Int)= 0.00058071 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00058071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95283 -0.01170 0.00000 0.20519 0.20499 4.15782 R2 2.61717 0.01402 0.00000 0.02412 0.02467 2.64184 R3 2.04436 0.00109 0.00000 0.00607 0.00607 2.05043 R4 2.04444 0.00118 0.00000 -0.00104 -0.00104 2.04340 R5 2.62908 0.00233 0.00000 -0.01901 -0.01956 2.60952 R6 2.04998 -0.00075 0.00000 -0.00197 -0.00197 2.04801 R7 2.04425 0.00075 0.00000 0.00062 0.00062 2.04487 R8 2.66844 -0.02400 0.00000 -0.02004 -0.02056 2.64788 R9 2.06092 -0.00027 0.00000 0.00133 0.00133 2.06225 R10 2.67973 -0.01669 0.00000 -0.07317 -0.07315 2.60659 R11 2.05200 -0.00006 0.00000 0.00590 0.00590 2.05791 R12 3.82824 -0.01805 0.00000 0.01797 0.01851 3.84675 R13 2.04898 -0.00111 0.00000 0.00184 0.00184 2.05082 R14 2.04496 0.00099 0.00000 0.01153 0.01153 2.05649 R15 2.05659 0.00047 0.00000 -0.00115 -0.00115 2.05544 R16 2.04777 0.00072 0.00000 0.00410 0.00410 2.05187 A1 1.93284 -0.00512 0.00000 -0.04649 -0.04621 1.88662 A2 1.64396 0.00160 0.00000 -0.04668 -0.04807 1.59589 A3 1.42900 0.00716 0.00000 0.14676 0.14752 1.57652 A4 2.08804 0.00061 0.00000 0.00124 -0.00140 2.08664 A5 2.14256 -0.00222 0.00000 -0.02283 -0.02257 2.11999 A6 1.99625 0.00050 0.00000 0.00509 0.00600 2.00225 A7 1.79734 0.00040 0.00000 0.01346 0.01303 1.81038 A8 1.75513 0.00069 0.00000 0.03344 0.03436 1.78950 A9 1.48832 0.00322 0.00000 -0.03081 -0.03115 1.45717 A10 2.08669 -0.00043 0.00000 -0.01888 -0.01931 2.06738 A11 2.14964 -0.00157 0.00000 -0.00248 -0.00240 2.14724 A12 1.98195 0.00038 0.00000 0.01598 0.01625 1.99820 A13 2.13638 0.00021 0.00000 0.00375 0.00289 2.13927 A14 2.07548 0.00045 0.00000 0.00014 0.00067 2.07614 A15 2.05668 -0.00047 0.00000 -0.00314 -0.00286 2.05382 A16 2.10984 0.00193 0.00000 -0.00568 -0.00606 2.10378 A17 2.07784 -0.00055 0.00000 -0.00517 -0.00496 2.07288 A18 2.08474 -0.00124 0.00000 0.01113 0.01124 2.09598 A19 1.75534 0.00355 0.00000 0.02742 0.02664 1.78198 A20 2.08492 -0.00107 0.00000 0.00178 0.00171 2.08662 A21 2.11213 -0.00098 0.00000 0.00138 0.00184 2.11397 A22 1.79463 -0.00259 0.00000 -0.01585 -0.01558 1.77905 A23 1.60075 0.00148 0.00000 -0.01512 -0.01494 1.58581 A24 1.97531 0.00077 0.00000 -0.00266 -0.00291 1.97239 A25 1.91072 -0.00231 0.00000 -0.01120 -0.01057 1.90014 A26 2.09847 -0.00131 0.00000 -0.01623 -0.01680 2.08167 A27 2.09670 0.00084 0.00000 -0.00869 -0.00930 2.08740 A28 1.51176 0.00436 0.00000 0.06649 0.06670 1.57846 A29 1.74168 -0.00128 0.00000 -0.03669 -0.03779 1.70389 A30 1.96064 0.00026 0.00000 0.01960 0.02042 1.98106 D1 0.54499 0.00063 0.00000 -0.03068 -0.03152 0.51347 D2 2.70769 0.00059 0.00000 -0.03275 -0.03303 2.67466 D3 -1.60132 0.00151 0.00000 -0.02200 -0.02269 -1.62401 D4 2.70769 0.00037 0.00000 -0.06883 -0.06800 2.63969 D5 -1.41279 0.00033 0.00000 -0.07090 -0.06951 -1.48231 D6 0.56138 0.00125 0.00000 -0.06015 -0.05917 0.50221 D7 -1.58491 0.00079 0.00000 -0.05549 -0.05603 -1.64094 D8 0.57780 0.00076 0.00000 -0.05756 -0.05755 0.52025 D9 2.55197 0.00168 0.00000 -0.04681 -0.04720 2.50477 D10 0.37107 -0.00391 0.00000 0.00818 0.00788 0.37895 D11 2.07594 -0.00056 0.00000 0.07622 0.07604 2.15199 D12 -1.62637 -0.00092 0.00000 0.07150 0.07114 -1.55524 D13 -1.51007 -0.00265 0.00000 0.10103 0.10088 -1.40920 D14 0.19480 0.00070 0.00000 0.16907 0.16905 0.36384 D15 2.77566 0.00034 0.00000 0.16436 0.16414 2.93980 D16 2.00591 0.00076 0.00000 0.15259 0.15238 2.15829 D17 -2.57240 0.00411 0.00000 0.22063 0.22055 -2.35186 D18 0.00846 0.00375 0.00000 0.21592 0.21564 0.22410 D19 -0.96569 -0.00165 0.00000 0.04999 0.05097 -0.91472 D20 1.98880 -0.00047 0.00000 0.05437 0.05511 2.04391 D21 -2.89082 -0.00258 0.00000 0.00795 0.00859 -2.88223 D22 0.06367 -0.00141 0.00000 0.01233 0.01274 0.07641 D23 0.65477 0.00214 0.00000 0.02060 0.02090 0.67567 D24 -2.67392 0.00331 0.00000 0.02499 0.02504 -2.64888 D25 0.14335 -0.00072 0.00000 -0.06784 -0.06719 0.07616 D26 3.12686 0.00021 0.00000 -0.06471 -0.06454 3.06232 D27 -2.81306 -0.00198 0.00000 -0.07251 -0.07163 -2.88469 D28 0.17046 -0.00104 0.00000 -0.06938 -0.06898 0.10147 D29 0.93514 0.00428 0.00000 0.08269 0.08242 1.01756 D30 2.87930 0.00307 0.00000 0.08269 0.08230 2.96160 D31 -0.78398 0.00052 0.00000 0.08302 0.08284 -0.70114 D32 -2.04775 0.00327 0.00000 0.08101 0.08121 -1.96655 D33 -0.10359 0.00206 0.00000 0.08101 0.08109 -0.02250 D34 2.51631 -0.00049 0.00000 0.08133 0.08163 2.59794 D35 -1.13583 0.00004 0.00000 -0.05078 -0.05147 -1.18730 D36 3.03659 0.00013 0.00000 -0.05686 -0.05758 2.97901 D37 1.08017 -0.00083 0.00000 -0.08732 -0.08724 0.99293 D38 2.98753 0.00076 0.00000 -0.05769 -0.05792 2.92962 D39 0.87676 0.00086 0.00000 -0.06377 -0.06403 0.81273 D40 -1.07965 -0.00010 0.00000 -0.09422 -0.09369 -1.17334 D41 0.99358 -0.00007 0.00000 -0.04881 -0.04927 0.94431 D42 -1.11719 0.00002 0.00000 -0.05489 -0.05538 -1.17257 D43 -3.07360 -0.00094 0.00000 -0.08534 -0.08504 3.12454 Item Value Threshold Converged? Maximum Force 0.024004 0.000450 NO RMS Force 0.004531 0.000300 NO Maximum Displacement 0.424419 0.001800 NO RMS Displacement 0.067300 0.001200 NO Predicted change in Energy=-3.256977D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.717177 -1.757182 -0.136145 2 6 0 -1.456937 0.286857 0.203921 3 6 0 -0.553233 1.079672 -0.475523 4 6 0 0.830626 0.986831 -0.276337 5 6 0 1.355523 0.021123 0.557023 6 6 0 0.670422 -1.695969 -0.295006 7 1 0 -1.133510 -2.094157 0.807482 8 1 0 -2.474942 0.232719 -0.163873 9 1 0 -0.905245 1.681830 -1.314818 10 1 0 2.427416 -0.147959 0.571963 11 1 0 1.307305 -2.285373 0.360784 12 1 0 0.871590 -0.233320 1.497955 13 1 0 1.491223 1.588754 -0.898602 14 1 0 1.090745 -1.543508 -1.284479 15 1 0 -1.378453 -1.861894 -0.985264 16 1 0 -1.342238 0.022768 1.247012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.200224 0.000000 3 C 2.861782 1.380899 0.000000 4 C 3.153562 2.439991 1.401200 0.000000 5 C 2.817611 2.846967 2.414545 1.379346 0.000000 6 C 1.398004 2.950624 3.038767 2.687644 2.035613 7 H 1.085042 2.477522 3.472177 3.811165 3.276038 8 H 2.655225 1.083761 2.123069 3.392361 3.903451 9 H 3.640253 2.134686 1.091294 2.138858 3.372359 10 H 3.602704 3.925903 3.389480 2.134736 1.085250 11 H 2.150453 3.779153 3.935040 3.367560 2.315331 12 H 2.741645 2.714248 2.765626 2.153731 1.088249 13 H 4.080890 3.406192 2.148945 1.088997 2.143532 14 H 2.152419 3.472211 3.199711 2.736171 2.430906 15 H 1.081320 2.457122 3.097360 3.673941 3.660468 16 H 2.339241 1.082099 2.169494 2.823358 2.784601 6 7 8 9 10 6 C 0.000000 7 H 2.151327 0.000000 8 H 3.691931 2.856102 0.000000 9 H 3.864230 4.337550 2.426633 0.000000 10 H 2.496998 4.064892 4.971869 4.244373 0.000000 11 H 1.087694 2.488711 4.573997 4.841665 2.422350 12 H 2.322611 2.821328 3.765387 3.838832 1.812551 13 H 3.439106 4.833610 4.255482 2.434124 2.460730 14 H 1.085804 3.102712 4.138221 3.793113 2.679668 15 H 2.168381 1.824247 2.502874 3.590336 4.455016 16 H 3.063116 2.172124 1.821454 3.083249 3.833423 11 12 13 14 15 11 H 0.000000 12 H 2.386195 0.000000 13 H 4.077835 3.073660 0.000000 14 H 1.817732 3.083271 3.181250 0.000000 15 H 3.033888 3.725765 4.488823 2.507557 0.000000 16 H 3.623947 2.242675 3.883875 3.844616 2.921698 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 -1.476182 0.804491 -0.118818 2 6 0 0.570391 1.426354 0.396752 3 6 0 1.367506 0.535394 -0.294391 4 6 0 1.205423 -0.853096 -0.198558 5 6 0 0.167480 -1.388550 0.535309 6 6 0 -1.461813 -0.570632 -0.370304 7 1 0 -1.855725 1.171273 0.829199 8 1 0 0.581758 2.468191 0.098445 9 1 0 2.036251 0.915401 -1.068534 10 1 0 -0.046002 -2.450260 0.464846 11 1 0 -2.117729 -1.222811 0.201985 12 1 0 -0.126828 -0.957949 1.490428 13 1 0 1.818492 -1.496947 -0.827460 14 1 0 -1.263466 -0.929949 -1.375551 15 1 0 -1.498946 1.525426 -0.924415 16 1 0 0.235368 1.253863 1.411120 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4443722 3.7681499 2.3951201 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 143.5314453058 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise1\product_minimisedTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998519 0.007978 -0.006927 0.053371 Ang= 6.24 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) = 0.117472702566 A.U. after 15 cycles NFock= 14 Conv=0.49D-08 -V/T= 1.0056 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 0.004278904 0.010387060 0.000619590 2 6 -0.000500835 -0.010353864 -0.000763546 3 6 0.001274914 -0.000001109 -0.003458715 4 6 -0.006155104 0.007606911 -0.005774824 5 6 0.003431525 -0.016087706 0.005229678 6 6 -0.003541522 0.003875643 0.004954139 7 1 -0.000200382 -0.000856358 -0.002756241 8 1 -0.000273265 -0.001788045 0.002679018 9 1 -0.000256935 0.000591523 -0.000528565 10 1 0.000057082 -0.000404616 0.000790902 11 1 0.000355082 0.003258254 0.000673387 12 1 0.000029358 -0.000629095 -0.000535569 13 1 0.000238664 -0.001168669 -0.002014383 14 1 -0.000356620 -0.000066861 0.000642012 15 1 0.000549021 0.005685428 0.001161738 16 1 0.001070113 -0.000048497 -0.000918620 ------------------------------------------------------------------- Cartesian Forces: Max 0.016087706 RMS 0.004086385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012245548 RMS 0.002674372 Search for a saddle point. Step number 36 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- -0.05256 -0.00014 0.00896 0.01508 0.01685 Eigenvalues --- 0.01956 0.02001 0.02439 0.02593 0.02747 Eigenvalues --- 0.02870 0.03357 0.03604 0.03609 0.04497 Eigenvalues --- 0.04935 0.05449 0.05701 0.05929 0.06742 Eigenvalues --- 0.06800 0.07619 0.07919 0.09655 0.10444 Eigenvalues --- 0.10761 0.11829 0.13003 0.23940 0.23977 Eigenvalues --- 0.24090 0.24142 0.25268 0.25532 0.25663 Eigenvalues --- 0.26455 0.26830 0.27377 0.40177 0.43546 Eigenvalues --- 0.46849 0.71508 Eigenvectors required to have negative eigenvalues: R12 R1 D31 D34 D15 1 -0.52584 -0.50933 -0.27317 -0.25821 -0.15517 D24 D17 D23 D11 A29 1 0.14675 0.14109 0.13798 0.13055 0.12803 RFO step: Lambda0=1.605212175D-03 Lambda=-5.44487207D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08400893 RMS(Int)= 0.00404863 Iteration 2 RMS(Cart)= 0.00461069 RMS(Int)= 0.00110621 Iteration 3 RMS(Cart)= 0.00000859 RMS(Int)= 0.00110617 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00110617 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.15782 -0.01225 0.00000 -0.10535 -0.10587 4.05195 R2 2.64184 -0.00681 0.00000 -0.02548 -0.02563 2.61622 R3 2.05043 -0.00205 0.00000 -0.00120 -0.00120 2.04923 R4 2.04340 -0.00180 0.00000 0.00217 0.00217 2.04557 R5 2.60952 0.00270 0.00000 0.00157 0.00098 2.61050 R6 2.04801 -0.00056 0.00000 -0.00124 -0.00124 2.04677 R7 2.04487 -0.00076 0.00000 0.00295 0.00295 2.04782 R8 2.64788 0.00046 0.00000 0.01229 0.01257 2.66045 R9 2.06225 0.00082 0.00000 -0.00050 -0.00050 2.06175 R10 2.60659 0.01222 0.00000 0.00797 0.00886 2.61545 R11 2.05791 0.00065 0.00000 0.00088 0.00088 2.05879 R12 3.84675 -0.01062 0.00000 0.09797 0.09822 3.94497 R13 2.05082 0.00013 0.00000 -0.00002 -0.00002 2.05081 R14 2.05649 -0.00033 0.00000 -0.00433 -0.00433 2.05217 R15 2.05544 -0.00115 0.00000 -0.00290 -0.00290 2.05254 R16 2.05187 -0.00073 0.00000 -0.00107 -0.00107 2.05080 A1 1.88662 0.00510 0.00000 0.03657 0.03204 1.91867 A2 1.59589 -0.00053 0.00000 0.01136 0.01197 1.60786 A3 1.57652 -0.00553 0.00000 -0.05399 -0.05129 1.52522 A4 2.08664 -0.00157 0.00000 0.00569 0.00551 2.09215 A5 2.11999 0.00179 0.00000 0.00908 0.00980 2.12979 A6 2.00225 0.00002 0.00000 -0.01429 -0.01447 1.98778 A7 1.81038 -0.00327 0.00000 -0.02843 -0.03097 1.77941 A8 1.78950 0.00052 0.00000 -0.00835 -0.00601 1.78348 A9 1.45717 0.00087 0.00000 0.03623 0.03608 1.49325 A10 2.06738 0.00106 0.00000 0.02381 0.02404 2.09142 A11 2.14724 0.00058 0.00000 -0.01672 -0.01650 2.13074 A12 1.99820 -0.00086 0.00000 -0.00770 -0.00776 1.99044 A13 2.13927 -0.00086 0.00000 -0.00930 -0.01009 2.12918 A14 2.07614 0.00042 0.00000 0.00743 0.00789 2.08403 A15 2.05382 0.00041 0.00000 0.00155 0.00173 2.05555 A16 2.10378 0.00021 0.00000 0.00760 0.00797 2.11175 A17 2.07288 -0.00025 0.00000 -0.00363 -0.00394 2.06894 A18 2.09598 -0.00006 0.00000 -0.00370 -0.00390 2.09207 A19 1.78198 -0.00452 0.00000 -0.01696 -0.01886 1.76311 A20 2.08662 0.00137 0.00000 0.00038 -0.00014 2.08648 A21 2.11397 0.00023 0.00000 0.01973 0.02000 2.13397 A22 1.77905 0.00127 0.00000 0.00339 0.00509 1.78415 A23 1.58581 0.00161 0.00000 -0.02421 -0.02409 1.56172 A24 1.97239 -0.00067 0.00000 -0.00104 -0.00135 1.97104 A25 1.90014 0.00028 0.00000 0.01691 0.01307 1.91321 A26 2.08167 0.00107 0.00000 0.02159 0.02092 2.10259 A27 2.08740 -0.00033 0.00000 0.01274 0.01347 2.10086 A28 1.57846 -0.00184 0.00000 -0.02506 -0.02274 1.55572 A29 1.70389 0.00014 0.00000 -0.05689 -0.05589 1.64800 A30 1.98106 -0.00001 0.00000 -0.00138 -0.00326 1.97780 D1 0.51347 0.00225 0.00000 0.15848 0.15814 0.67161 D2 2.67466 0.00225 0.00000 0.16909 0.16925 2.84391 D3 -1.62401 0.00152 0.00000 0.16841 0.16847 -1.45554 D4 2.63969 0.00153 0.00000 0.17765 0.17745 2.81713 D5 -1.48231 0.00153 0.00000 0.18826 0.18855 -1.29375 D6 0.50221 0.00081 0.00000 0.18758 0.18777 0.68998 D7 -1.64094 0.00137 0.00000 0.16192 0.16158 -1.47936 D8 0.52025 0.00137 0.00000 0.17253 0.17268 0.69294 D9 2.50477 0.00064 0.00000 0.17185 0.17191 2.67667 D10 0.37895 0.00180 0.00000 -0.14293 -0.14457 0.23438 D11 2.15199 0.00020 0.00000 -0.15304 -0.15448 1.99751 D12 -1.55524 0.00161 0.00000 -0.08949 -0.08985 -1.64508 D13 -1.40920 -0.00016 0.00000 -0.18348 -0.18376 -1.59295 D14 0.36384 -0.00176 0.00000 -0.19359 -0.19367 0.17018 D15 2.93980 -0.00035 0.00000 -0.13004 -0.12904 2.81077 D16 2.15829 -0.00080 0.00000 -0.18138 -0.18261 1.97568 D17 -2.35186 -0.00240 0.00000 -0.19149 -0.19252 -2.54438 D18 0.22410 -0.00099 0.00000 -0.12794 -0.12789 0.09621 D19 -0.91472 0.00007 0.00000 -0.09328 -0.09109 -1.00581 D20 2.04391 -0.00010 0.00000 -0.09511 -0.09390 1.95002 D21 -2.88223 0.00116 0.00000 -0.07504 -0.07349 -2.95572 D22 0.07641 0.00099 0.00000 -0.07686 -0.07631 0.00010 D23 0.67567 -0.00086 0.00000 -0.07200 -0.07142 0.60425 D24 -2.64888 -0.00103 0.00000 -0.07382 -0.07424 -2.72312 D25 0.07616 0.00001 0.00000 0.02453 0.02487 0.10103 D26 3.06232 -0.00073 0.00000 0.02620 0.02543 3.08775 D27 -2.88469 0.00017 0.00000 0.02573 0.02700 -2.85769 D28 0.10147 -0.00057 0.00000 0.02740 0.02756 0.12903 D29 1.01756 0.00016 0.00000 -0.03571 -0.03779 0.97977 D30 2.96160 -0.00079 0.00000 -0.04310 -0.04455 2.91705 D31 -0.70114 0.00105 0.00000 -0.00163 -0.00213 -0.70327 D32 -1.96655 0.00092 0.00000 -0.03742 -0.03837 -2.00492 D33 -0.02250 -0.00003 0.00000 -0.04481 -0.04513 -0.06764 D34 2.59794 0.00181 0.00000 -0.00334 -0.00272 2.59522 D35 -1.18730 0.00036 0.00000 0.12627 0.12513 -1.06216 D36 2.97901 -0.00012 0.00000 0.10946 0.10906 3.08806 D37 0.99293 0.00016 0.00000 0.11844 0.11726 1.11019 D38 2.92962 0.00016 0.00000 0.13129 0.13077 3.06038 D39 0.81273 -0.00032 0.00000 0.11447 0.11469 0.92742 D40 -1.17334 -0.00004 0.00000 0.12345 0.12290 -1.05045 D41 0.94431 0.00033 0.00000 0.13773 0.13732 1.08163 D42 -1.17257 -0.00015 0.00000 0.12092 0.12124 -1.05133 D43 3.12454 0.00013 0.00000 0.12990 0.12945 -3.02920 Item Value Threshold Converged? Maximum Force 0.012246 0.000450 NO RMS Force 0.002674 0.000300 NO Maximum Displacement 0.337205 0.001800 NO RMS Displacement 0.083863 0.001200 NO Predicted change in Energy=-2.775703D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.734425 -1.717944 -0.197896 2 6 0 -1.442999 0.256963 0.243973 3 6 0 -0.572353 1.043177 -0.485513 4 6 0 0.821254 0.988859 -0.293278 5 6 0 1.387599 0.054916 0.556759 6 6 0 0.648903 -1.721633 -0.253317 7 1 0 -1.241527 -2.136458 0.664447 8 1 0 -2.485024 0.196012 -0.045142 9 1 0 -0.945334 1.596652 -1.348589 10 1 0 2.459974 -0.109916 0.532532 11 1 0 1.227962 -2.277004 0.478799 12 1 0 0.940816 -0.206227 1.511482 13 1 0 1.459227 1.596157 -0.934459 14 1 0 1.160321 -1.599733 -1.202703 15 1 0 -1.344657 -1.683453 -1.091299 16 1 0 -1.256622 0.000820 1.280301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.144197 0.000000 3 C 2.780788 1.381415 0.000000 4 C 3.123463 2.439498 1.407852 0.000000 5 C 2.866273 2.854985 2.429898 1.384037 0.000000 6 C 1.384444 2.922019 3.031428 2.716260 2.087587 7 H 1.084408 2.438412 3.446778 3.865218 3.424327 8 H 2.598299 1.083106 2.137738 3.409054 3.921657 9 H 3.514986 2.139787 1.091031 2.145676 3.383766 10 H 3.650132 3.930784 3.400154 2.138848 1.085240 11 H 2.149751 3.689196 3.898030 3.380440 2.338677 12 H 2.830847 2.739288 2.799765 2.167876 1.085959 13 H 4.042017 3.406619 2.152825 1.089464 2.145760 14 H 2.147947 3.509625 3.240601 2.764567 2.425949 15 H 1.082470 2.357507 2.897920 3.531184 3.633627 16 H 2.326350 1.083661 2.161674 2.787462 2.741960 6 7 8 9 10 6 C 0.000000 7 H 2.141984 0.000000 8 H 3.679973 2.736826 0.000000 9 H 3.840863 4.251606 2.455893 0.000000 10 H 2.548561 4.222011 4.988015 4.248189 0.000000 11 H 1.086159 2.480442 4.491836 4.802892 2.493392 12 H 2.344394 3.034119 3.784343 3.871427 1.809823 13 H 3.482572 4.876780 4.278832 2.439962 2.462568 14 H 1.085238 3.089206 4.225303 3.830397 2.630531 15 H 2.162858 1.816175 2.434599 3.314325 4.425840 16 H 2.991631 2.224289 1.817655 3.091059 3.792691 11 12 13 14 15 11 H 0.000000 12 H 2.331738 0.000000 13 H 4.129426 3.082202 0.000000 14 H 1.814034 3.058896 3.221027 0.000000 15 H 3.071788 3.765642 4.317662 2.508851 0.000000 16 H 3.464686 2.219245 3.850467 3.816896 2.910157 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 -1.516829 0.652031 -0.164227 2 6 0 0.373555 1.456944 0.449079 3 6 0 1.260026 0.708547 -0.300839 4 6 0 1.299751 -0.696725 -0.225475 5 6 0 0.367016 -1.397165 0.519472 6 6 0 -1.414353 -0.718449 -0.331462 7 1 0 -2.017043 1.053533 0.710143 8 1 0 0.250402 2.512931 0.242097 9 1 0 1.829006 1.191286 -1.096812 10 1 0 0.284172 -2.472503 0.398929 11 1 0 -1.962917 -1.395026 0.317431 12 1 0 0.023127 -1.052452 1.490152 13 1 0 1.986024 -1.233879 -0.879254 14 1 0 -1.204584 -1.137600 -1.310262 15 1 0 -1.480756 1.336847 -1.001763 16 1 0 0.077572 1.165763 1.450044 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3926024 3.8216027 2.4112840 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 143.6398424196 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise1\product_minimisedTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998252 -0.006587 -0.001539 -0.058720 Ang= -6.78 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) = 0.114593612405 A.U. after 15 cycles NFock= 14 Conv=0.70D-08 -V/T= 1.0055 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 -0.001798816 0.004074257 0.000781184 2 6 0.002180047 -0.003497796 -0.000679241 3 6 0.000744369 -0.000567058 0.000107017 4 6 -0.003151222 -0.000294851 0.000197864 5 6 0.000512779 -0.002791870 0.000120989 6 6 0.002681810 0.001188954 0.001326891 7 1 -0.000380000 0.000480714 -0.000850707 8 1 0.000319327 -0.001055728 0.001220720 9 1 -0.000074039 0.001002917 0.000505443 10 1 -0.000578495 -0.000122195 0.000758802 11 1 -0.000425096 0.001895881 0.000331374 12 1 -0.001370894 -0.001040942 -0.001904611 13 1 -0.000014426 -0.002114526 -0.002249923 14 1 -0.000429617 0.001048309 0.000682576 15 1 0.001515442 0.001505731 -0.000191895 16 1 0.000268831 0.000288203 -0.000156482 ------------------------------------------------------------------- Cartesian Forces: Max 0.004074257 RMS 0.001442024 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005978962 RMS 0.001081778 Search for a saddle point. Step number 37 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 34 35 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 --- -0.04972 0.00171 0.00970 0.01582 0.01690 Eigenvalues --- 0.01881 0.01986 0.02404 0.02542 0.02752 Eigenvalues --- 0.02865 0.03371 0.03565 0.03672 0.04267 Eigenvalues --- 0.04935 0.05382 0.05617 0.05877 0.06696 Eigenvalues --- 0.06797 0.07625 0.08211 0.09911 0.10435 Eigenvalues --- 0.10826 0.11724 0.12665 0.23942 0.23980 Eigenvalues --- 0.24091 0.24138 0.25269 0.25540 0.25671 Eigenvalues --- 0.26450 0.26853 0.27367 0.40401 0.43594 Eigenvalues --- 0.46877 0.71663 Eigenvectors required to have negative eigenvalues: R12 R1 D31 D34 D17 1 0.51507 0.47490 0.31371 0.28337 -0.17297 D15 D11 D24 D29 A23 1 0.15250 -0.13276 -0.12723 0.12281 -0.12266 RFO step: Lambda0=1.178949810D-04 Lambda=-1.86174968D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04211139 RMS(Int)= 0.00090264 Iteration 2 RMS(Cart)= 0.00112886 RMS(Int)= 0.00030987 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00030987 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.05195 -0.00515 0.00000 -0.11478 -0.11483 3.93711 R2 2.61622 -0.00072 0.00000 -0.00118 -0.00120 2.61502 R3 2.04923 -0.00068 0.00000 -0.00228 -0.00228 2.04695 R4 2.04557 -0.00065 0.00000 -0.00269 -0.00269 2.04289 R5 2.61050 -0.00097 0.00000 0.00020 -0.00012 2.61037 R6 2.04677 -0.00057 0.00000 -0.00068 -0.00068 2.04609 R7 2.04782 -0.00017 0.00000 0.00083 0.00083 2.04866 R8 2.66045 -0.00218 0.00000 0.00466 0.00474 2.66520 R9 2.06175 0.00013 0.00000 -0.00099 -0.00099 2.06076 R10 2.61545 0.00011 0.00000 -0.00126 -0.00087 2.61458 R11 2.05879 0.00014 0.00000 0.00145 0.00145 2.06024 R12 3.94497 -0.00598 0.00000 0.01388 0.01385 3.95882 R13 2.05081 -0.00057 0.00000 -0.00272 -0.00272 2.04808 R14 2.05217 -0.00086 0.00000 -0.00273 -0.00273 2.04944 R15 2.05254 -0.00097 0.00000 -0.00277 -0.00277 2.04977 R16 2.05080 -0.00068 0.00000 -0.00292 -0.00292 2.04788 A1 1.91867 0.00081 0.00000 0.01880 0.01788 1.93655 A2 1.60786 -0.00064 0.00000 -0.02980 -0.02970 1.57817 A3 1.52522 -0.00052 0.00000 0.00979 0.01048 1.53570 A4 2.09215 -0.00015 0.00000 -0.00862 -0.00832 2.08384 A5 2.12979 -0.00002 0.00000 -0.00400 -0.00424 2.12555 A6 1.98778 0.00031 0.00000 0.01354 0.01356 2.00133 A7 1.77941 -0.00112 0.00000 -0.00480 -0.00550 1.77391 A8 1.78348 -0.00003 0.00000 -0.01524 -0.01485 1.76863 A9 1.49325 0.00049 0.00000 0.02685 0.02689 1.52015 A10 2.09142 0.00022 0.00000 0.00095 0.00106 2.09248 A11 2.13074 0.00050 0.00000 0.00815 0.00800 2.13874 A12 1.99044 -0.00043 0.00000 -0.01146 -0.01137 1.97907 A13 2.12918 -0.00038 0.00000 -0.00742 -0.00776 2.12142 A14 2.08403 0.00027 0.00000 0.00533 0.00548 2.08952 A15 2.05555 0.00011 0.00000 0.00242 0.00256 2.05811 A16 2.11175 0.00044 0.00000 0.00850 0.00878 2.12053 A17 2.06894 -0.00024 0.00000 -0.00548 -0.00579 2.06314 A18 2.09207 -0.00022 0.00000 -0.00621 -0.00644 2.08564 A19 1.76311 -0.00119 0.00000 -0.02352 -0.02404 1.73907 A20 2.08648 0.00081 0.00000 0.01321 0.01301 2.09949 A21 2.13397 -0.00030 0.00000 -0.01252 -0.01284 2.12112 A22 1.78415 -0.00034 0.00000 0.01154 0.01210 1.79625 A23 1.56172 0.00015 0.00000 -0.02079 -0.02130 1.54042 A24 1.97104 0.00011 0.00000 0.01411 0.01411 1.98515 A25 1.91321 -0.00021 0.00000 0.00450 0.00354 1.91676 A26 2.10259 0.00006 0.00000 -0.00143 -0.00168 2.10091 A27 2.10086 0.00027 0.00000 0.00508 0.00536 2.10622 A28 1.55572 -0.00046 0.00000 -0.00470 -0.00396 1.55176 A29 1.64800 -0.00047 0.00000 -0.02389 -0.02378 1.62422 A30 1.97780 0.00022 0.00000 0.00771 0.00748 1.98529 D1 0.67161 0.00115 0.00000 0.07406 0.07400 0.74561 D2 2.84391 0.00093 0.00000 0.06697 0.06713 2.91104 D3 -1.45554 0.00058 0.00000 0.06052 0.06057 -1.39497 D4 2.81713 0.00092 0.00000 0.05623 0.05603 2.87316 D5 -1.29375 0.00070 0.00000 0.04914 0.04916 -1.24459 D6 0.68998 0.00035 0.00000 0.04269 0.04260 0.73258 D7 -1.47936 0.00124 0.00000 0.07098 0.07068 -1.40868 D8 0.69294 0.00102 0.00000 0.06389 0.06381 0.75675 D9 2.67667 0.00067 0.00000 0.05744 0.05725 2.73392 D10 0.23438 -0.00025 0.00000 -0.07325 -0.07387 0.16051 D11 1.99751 -0.00094 0.00000 -0.07682 -0.07729 1.92023 D12 -1.64508 0.00036 0.00000 -0.04861 -0.04882 -1.69390 D13 -1.59295 0.00009 0.00000 -0.04389 -0.04409 -1.63704 D14 0.17018 -0.00061 0.00000 -0.04746 -0.04750 0.12267 D15 2.81077 0.00070 0.00000 -0.01926 -0.01904 2.79173 D16 1.97568 -0.00036 0.00000 -0.04960 -0.05003 1.92565 D17 -2.54438 -0.00106 0.00000 -0.05317 -0.05344 -2.59782 D18 0.09621 0.00025 0.00000 -0.02496 -0.02498 0.07123 D19 -1.00581 -0.00011 0.00000 -0.00800 -0.00760 -1.01341 D20 1.95002 -0.00005 0.00000 -0.00566 -0.00550 1.94452 D21 -2.95572 0.00061 0.00000 0.01384 0.01411 -2.94161 D22 0.00010 0.00067 0.00000 0.01617 0.01622 0.01632 D23 0.60425 -0.00012 0.00000 0.02320 0.02329 0.62754 D24 -2.72312 -0.00006 0.00000 0.02554 0.02540 -2.69772 D25 0.10103 -0.00056 0.00000 -0.04400 -0.04406 0.05696 D26 3.08775 -0.00075 0.00000 -0.06808 -0.06839 3.01936 D27 -2.85769 -0.00063 0.00000 -0.04663 -0.04646 -2.90414 D28 0.12903 -0.00082 0.00000 -0.07070 -0.07078 0.05826 D29 0.97977 0.00119 0.00000 0.01076 0.01034 0.99011 D30 2.91705 0.00030 0.00000 0.01451 0.01410 2.93115 D31 -0.70327 0.00187 0.00000 0.05477 0.05445 -0.64883 D32 -2.00492 0.00139 0.00000 0.03507 0.03489 -1.97003 D33 -0.06764 0.00049 0.00000 0.03881 0.03864 -0.02899 D34 2.59522 0.00206 0.00000 0.07907 0.07899 2.67422 D35 -1.06216 0.00003 0.00000 0.05952 0.05891 -1.00325 D36 3.08806 0.00020 0.00000 0.06207 0.06163 -3.13349 D37 1.11019 0.00003 0.00000 0.05510 0.05462 1.16481 D38 3.06038 -0.00025 0.00000 0.04992 0.04968 3.11006 D39 0.92742 -0.00008 0.00000 0.05247 0.05241 0.97983 D40 -1.05045 -0.00026 0.00000 0.04550 0.04539 -1.00505 D41 1.08163 -0.00038 0.00000 0.03929 0.03927 1.12090 D42 -1.05133 -0.00021 0.00000 0.04184 0.04199 -1.00934 D43 -3.02920 -0.00038 0.00000 0.03487 0.03498 -2.99422 Item Value Threshold Converged? Maximum Force 0.005979 0.000450 NO RMS Force 0.001082 0.000300 NO Maximum Displacement 0.143339 0.001800 NO RMS Displacement 0.042107 0.001200 NO Predicted change in Energy=-9.875480D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.740031 -1.678263 -0.228902 2 6 0 -1.430158 0.225007 0.263001 3 6 0 -0.582046 1.028146 -0.474429 4 6 0 0.817259 0.973524 -0.306867 5 6 0 1.407170 0.066460 0.555412 6 6 0 0.643225 -1.716902 -0.234956 7 1 0 -1.280010 -2.099676 0.610239 8 1 0 -2.475161 0.149648 -0.010186 9 1 0 -0.973343 1.594875 -1.319956 10 1 0 2.478391 -0.096020 0.528804 11 1 0 1.180003 -2.263051 0.533252 12 1 0 0.949156 -0.195910 1.502807 13 1 0 1.441361 1.543988 -0.995107 14 1 0 1.195262 -1.610745 -1.161443 15 1 0 -1.311717 -1.607601 -1.143696 16 1 0 -1.236246 -0.032291 1.298122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.083429 0.000000 3 C 2.722112 1.381350 0.000000 4 C 3.076233 2.436373 1.410361 0.000000 5 C 2.875706 2.856759 2.437703 1.383577 0.000000 6 C 1.383809 2.884075 3.015613 2.697008 2.094917 7 H 1.083200 2.355264 3.383331 3.831994 3.451969 8 H 2.529776 1.082747 2.138028 3.406878 3.924196 9 H 3.458072 2.142656 1.090510 2.149112 3.394098 10 H 3.665495 3.930708 3.411232 2.145141 1.083800 11 H 2.146948 3.616131 3.866809 3.363451 2.340666 12 H 2.837171 2.715773 2.784305 2.158678 1.084515 13 H 3.965910 3.401201 2.152063 1.090233 2.142048 14 H 2.149315 3.505974 3.254929 2.748023 2.409464 15 H 1.081049 2.313283 2.815582 3.448917 3.616877 16 H 2.299403 1.084103 2.166666 2.793660 2.747548 6 7 8 9 10 6 C 0.000000 7 H 2.135346 0.000000 8 H 3.641271 2.621597 0.000000 9 H 3.841664 4.179642 2.461633 0.000000 10 H 2.564843 4.259911 4.988841 4.265150 0.000000 11 H 1.084690 2.466633 4.413236 4.791124 2.526233 12 H 2.329556 3.064340 3.759588 3.856281 1.815825 13 H 3.442129 4.822788 4.272399 2.436988 2.467259 14 H 1.083694 3.082999 4.230411 3.873496 2.607249 15 H 2.158599 1.821931 2.392984 3.225123 4.409881 16 H 2.953075 2.179261 1.810989 3.093723 3.794001 11 12 13 14 15 11 H 0.000000 12 H 2.294863 0.000000 13 H 4.110685 3.083681 0.000000 14 H 1.815965 3.026641 3.168686 0.000000 15 H 3.074156 3.756114 4.187366 2.507043 0.000000 16 H 3.376325 2.201056 3.861753 3.801738 2.906849 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 -1.532398 0.519108 -0.192404 2 6 0 0.201808 1.466738 0.467299 3 6 0 1.169748 0.833944 -0.288209 4 6 0 1.346274 -0.564494 -0.239955 5 6 0 0.514826 -1.372417 0.515187 6 6 0 -1.335058 -0.845096 -0.314593 7 1 0 -2.076760 0.903171 0.661697 8 1 0 -0.037706 2.505380 0.277050 9 1 0 1.699166 1.389013 -1.063338 10 1 0 0.538143 -2.448808 0.390848 11 1 0 -1.816013 -1.532577 0.372870 12 1 0 0.136092 -1.052410 1.479722 13 1 0 2.044878 -1.020273 -0.941970 14 1 0 -1.095064 -1.285175 -1.275388 15 1 0 -1.518865 1.175596 -1.051187 16 1 0 -0.065073 1.139389 1.465747 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3792101 3.9135315 2.4475245 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 144.0648912838 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise1\product_minimisedTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998816 -0.001998 0.000962 -0.048588 Ang= -5.58 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) = 0.113415065316 A.U. after 15 cycles NFock= 14 Conv=0.31D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006956447 0.007502330 0.002719932 2 6 0.000370586 -0.008636787 0.000413762 3 6 0.009685117 0.003256765 -0.000717272 4 6 -0.006901291 0.002498681 -0.003486512 5 6 -0.003682144 -0.007220957 -0.001146784 6 6 0.009380039 0.004100243 0.002524502 7 1 -0.001319023 -0.002623884 -0.000861628 8 1 -0.000939802 0.000502360 0.001106387 9 1 -0.000012883 0.000423169 0.000408129 10 1 -0.000795989 -0.000011658 0.000615491 11 1 -0.000006481 0.000182019 -0.000176535 12 1 0.000167359 0.000038813 0.000502971 13 1 -0.000274753 -0.000570997 -0.000842871 14 1 -0.000330628 0.000024744 -0.000127980 15 1 0.000867243 -0.001468412 -0.001739972 16 1 0.000749098 0.002003569 0.000808380 ------------------------------------------------------------------- Cartesian Forces: Max 0.009685117 RMS 0.003421586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007958669 RMS 0.001531569 Search for a saddle point. Step number 38 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 33 34 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 --- -0.05657 -0.00066 0.00737 0.01364 0.01775 Eigenvalues --- 0.01874 0.02026 0.02340 0.02713 0.02742 Eigenvalues --- 0.02851 0.03358 0.03645 0.03705 0.04420 Eigenvalues --- 0.04926 0.05319 0.05572 0.05835 0.06648 Eigenvalues --- 0.06783 0.07636 0.08283 0.10073 0.10423 Eigenvalues --- 0.10867 0.11691 0.12386 0.23942 0.23980 Eigenvalues --- 0.24093 0.24137 0.25269 0.25546 0.25664 Eigenvalues --- 0.26442 0.26866 0.27361 0.40624 0.43484 Eigenvalues --- 0.46896 0.71733 Eigenvectors required to have negative eigenvalues: R12 R1 D31 D34 D17 1 0.54109 0.53068 0.26613 0.19568 -0.16969 D15 D24 D12 R2 D23 1 0.14043 -0.14032 0.13658 -0.13175 -0.11570 RFO step: Lambda0=9.728257095D-04 Lambda=-1.89537236D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08249969 RMS(Int)= 0.00447160 Iteration 2 RMS(Cart)= 0.00481629 RMS(Int)= 0.00117380 Iteration 3 RMS(Cart)= 0.00002043 RMS(Int)= 0.00117362 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00117362 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.93711 -0.00301 0.00000 0.04788 0.04753 3.98464 R2 2.61502 0.00538 0.00000 0.00091 0.00072 2.61574 R3 2.04695 0.00101 0.00000 0.00484 0.00484 2.05180 R4 2.04289 0.00092 0.00000 0.01040 0.01040 2.05329 R5 2.61037 0.00440 0.00000 -0.00051 0.00062 2.61100 R6 2.04609 0.00059 0.00000 0.00186 0.00186 2.04795 R7 2.04866 0.00043 0.00000 0.00598 0.00598 2.05464 R8 2.66520 -0.00796 0.00000 -0.00212 -0.00196 2.66323 R9 2.06076 -0.00009 0.00000 -0.00125 -0.00125 2.05951 R10 2.61458 0.00259 0.00000 -0.02062 -0.02159 2.59299 R11 2.06024 0.00008 0.00000 0.00060 0.00060 2.06084 R12 3.95882 -0.00664 0.00000 0.14661 0.14686 4.10568 R13 2.04808 -0.00080 0.00000 -0.00527 -0.00527 2.04282 R14 2.04944 0.00036 0.00000 0.00057 0.00057 2.05000 R15 2.04977 -0.00022 0.00000 -0.00726 -0.00726 2.04251 R16 2.04788 -0.00006 0.00000 -0.00416 -0.00416 2.04373 A1 1.93655 -0.00159 0.00000 -0.01984 -0.02375 1.91280 A2 1.57817 0.00132 0.00000 0.02544 0.02842 1.60659 A3 1.53570 0.00190 0.00000 0.05240 0.05295 1.58864 A4 2.08384 0.00008 0.00000 0.02452 0.02412 2.10796 A5 2.12555 -0.00064 0.00000 -0.03025 -0.02944 2.09611 A6 2.00133 -0.00002 0.00000 -0.01796 -0.01962 1.98171 A7 1.77391 0.00055 0.00000 -0.01136 -0.01434 1.75957 A8 1.76863 0.00019 0.00000 0.01421 0.01626 1.78489 A9 1.52015 0.00095 0.00000 0.02148 0.02163 1.54177 A10 2.09248 -0.00021 0.00000 0.01942 0.01922 2.11170 A11 2.13874 -0.00057 0.00000 -0.02971 -0.02900 2.10974 A12 1.97907 0.00009 0.00000 -0.00028 -0.00073 1.97834 A13 2.12142 -0.00002 0.00000 -0.01481 -0.01508 2.10634 A14 2.08952 0.00003 0.00000 0.00613 0.00628 2.09580 A15 2.05811 0.00002 0.00000 0.00883 0.00880 2.06691 A16 2.12053 -0.00071 0.00000 -0.02490 -0.02734 2.09318 A17 2.06314 0.00006 0.00000 0.00728 0.00840 2.07155 A18 2.08564 0.00068 0.00000 0.01864 0.01986 2.10549 A19 1.73907 0.00132 0.00000 0.00164 0.00064 1.73971 A20 2.09949 -0.00035 0.00000 0.00117 0.00167 2.10116 A21 2.12112 0.00036 0.00000 0.03823 0.03694 2.15806 A22 1.79625 -0.00121 0.00000 -0.01998 -0.01897 1.77728 A23 1.54042 0.00041 0.00000 -0.03869 -0.03845 1.50197 A24 1.98515 -0.00025 0.00000 -0.01566 -0.01679 1.96836 A25 1.91676 -0.00051 0.00000 -0.01143 -0.01467 1.90209 A26 2.10091 -0.00018 0.00000 0.01091 0.01095 2.11186 A27 2.10622 0.00017 0.00000 0.01588 0.01339 2.11961 A28 1.55176 0.00046 0.00000 -0.01078 -0.01031 1.54145 A29 1.62422 0.00002 0.00000 -0.06677 -0.06390 1.56032 A30 1.98529 0.00005 0.00000 0.01317 0.01139 1.99667 D1 0.74561 0.00038 0.00000 0.15611 0.15705 0.90266 D2 2.91104 0.00044 0.00000 0.17841 0.17870 3.08974 D3 -1.39497 0.00072 0.00000 0.18278 0.18327 -1.21170 D4 2.87316 0.00067 0.00000 0.18976 0.19017 3.06333 D5 -1.24459 0.00073 0.00000 0.21205 0.21182 -1.03277 D6 0.73258 0.00102 0.00000 0.21643 0.21639 0.94897 D7 -1.40868 0.00059 0.00000 0.17047 0.17159 -1.23710 D8 0.75675 0.00064 0.00000 0.19276 0.19324 0.94999 D9 2.73392 0.00093 0.00000 0.19714 0.19781 2.93173 D10 0.16051 -0.00048 0.00000 -0.14641 -0.14401 0.01650 D11 1.92023 -0.00034 0.00000 -0.16230 -0.16161 1.75862 D12 -1.69390 -0.00023 0.00000 -0.06101 -0.05904 -1.75295 D13 -1.63704 -0.00113 0.00000 -0.17810 -0.17638 -1.81343 D14 0.12267 -0.00098 0.00000 -0.19400 -0.19398 -0.07131 D15 2.79173 -0.00088 0.00000 -0.09271 -0.09142 2.70031 D16 1.92565 0.00051 0.00000 -0.10869 -0.10808 1.81757 D17 -2.59782 0.00066 0.00000 -0.12459 -0.12568 -2.72350 D18 0.07123 0.00076 0.00000 -0.02330 -0.02311 0.04813 D19 -1.01341 -0.00030 0.00000 -0.05903 -0.05721 -1.07061 D20 1.94452 -0.00017 0.00000 -0.05713 -0.05625 1.88827 D21 -2.94161 -0.00083 0.00000 -0.07714 -0.07568 -3.01728 D22 0.01632 -0.00070 0.00000 -0.07523 -0.07472 -0.05841 D23 0.62754 0.00107 0.00000 -0.04788 -0.04745 0.58009 D24 -2.69772 0.00120 0.00000 -0.04598 -0.04650 -2.74421 D25 0.05696 -0.00037 0.00000 -0.04864 -0.04883 0.00813 D26 3.01936 -0.00010 0.00000 -0.04006 -0.04082 2.97854 D27 -2.90414 -0.00050 0.00000 -0.05030 -0.04957 -2.95371 D28 0.05826 -0.00023 0.00000 -0.04172 -0.04156 0.01670 D29 0.99011 0.00141 0.00000 0.04766 0.04622 1.03633 D30 2.93115 0.00070 0.00000 0.02474 0.02407 2.95522 D31 -0.64883 0.00002 0.00000 0.08466 0.08465 -0.56418 D32 -1.97003 0.00120 0.00000 0.04020 0.03933 -1.93071 D33 -0.02899 0.00049 0.00000 0.01728 0.01717 -0.01182 D34 2.67422 -0.00019 0.00000 0.07719 0.07776 2.75197 D35 -1.00325 -0.00062 0.00000 0.06709 0.06800 -0.93526 D36 -3.13349 -0.00051 0.00000 0.06206 0.06316 -3.07033 D37 1.16481 -0.00058 0.00000 0.04959 0.05081 1.21563 D38 3.11006 -0.00033 0.00000 0.07241 0.07267 -3.10045 D39 0.97983 -0.00021 0.00000 0.06738 0.06783 1.04766 D40 -1.00505 -0.00029 0.00000 0.05491 0.05549 -0.94957 D41 1.12090 -0.00009 0.00000 0.09907 0.09900 1.21990 D42 -1.00934 0.00003 0.00000 0.09405 0.09416 -0.91517 D43 -2.99422 -0.00005 0.00000 0.08158 0.08182 -2.91240 Item Value Threshold Converged? Maximum Force 0.007959 0.000450 NO RMS Force 0.001532 0.000300 NO Maximum Displacement 0.318496 0.001800 NO RMS Displacement 0.083813 0.001200 NO Predicted change in Energy=-1.000416D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.751901 -1.688156 -0.292911 2 6 0 -1.393548 0.225998 0.315701 3 6 0 -0.589532 1.030541 -0.468715 4 6 0 0.813687 0.981974 -0.347035 5 6 0 1.393642 0.122008 0.551248 6 6 0 0.627197 -1.765759 -0.203223 7 1 0 -1.384806 -2.176689 0.441698 8 1 0 -2.463130 0.174088 0.149058 9 1 0 -1.019002 1.583570 -1.303868 10 1 0 2.460869 -0.049180 0.533626 11 1 0 1.103895 -2.257088 0.633190 12 1 0 0.939070 -0.156856 1.495930 13 1 0 1.421542 1.511241 -1.081669 14 1 0 1.256256 -1.659125 -1.076459 15 1 0 -1.228719 -1.561543 -1.261008 16 1 0 -1.102403 -0.033831 1.330530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.108579 0.000000 3 C 2.729210 1.381680 0.000000 4 C 3.095737 2.425408 1.409321 0.000000 5 C 2.931323 2.799057 2.408056 1.372152 0.000000 6 C 1.384188 2.884404 3.061079 2.757806 2.172631 7 H 1.085764 2.406004 3.427483 3.928438 3.607739 8 H 2.567410 1.083730 2.150703 3.411204 3.878035 9 H 3.434759 2.146227 1.089847 2.153183 3.376162 10 H 3.700176 3.870367 3.387540 2.133553 1.081013 11 H 2.150657 3.536062 3.858807 3.396554 2.398075 12 H 2.899003 2.642087 2.757964 2.170063 1.084816 13 H 3.947422 3.395471 2.156664 1.090550 2.144100 14 H 2.155803 3.537408 3.318220 2.775487 2.416762 15 H 1.086553 2.389243 2.784814 3.387661 3.604912 16 H 2.344186 1.087270 2.152489 2.741803 2.619505 6 7 8 9 10 6 C 0.000000 7 H 2.152427 0.000000 8 H 3.665682 2.602801 0.000000 9 H 3.890937 4.161773 2.486591 0.000000 10 H 2.617622 4.395903 4.944037 4.260488 0.000000 11 H 1.080847 2.497352 4.343808 4.796825 2.593482 12 H 2.360711 3.254464 3.674038 3.834319 1.803745 13 H 3.484448 4.878224 4.288746 2.451705 2.474731 14 H 1.081493 3.089965 4.323933 3.967818 2.575925 15 H 2.145935 1.817134 2.554305 3.152388 4.372758 16 H 2.888509 2.337009 1.814024 3.092410 3.651329 11 12 13 14 15 11 H 0.000000 12 H 2.276502 0.000000 13 H 4.152342 3.107949 0.000000 14 H 1.817601 2.995765 3.174676 0.000000 15 H 3.084291 3.777984 4.061778 2.493728 0.000000 16 H 3.208879 2.051854 3.817886 3.741450 3.010969 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 -1.562296 0.478568 -0.237600 2 6 0 0.162429 1.431937 0.512411 3 6 0 1.136872 0.878212 -0.295606 4 6 0 1.370313 -0.511635 -0.291424 5 6 0 0.618935 -1.329643 0.514239 6 6 0 -1.361191 -0.890666 -0.264687 7 1 0 -2.191217 0.932827 0.521998 8 1 0 -0.100294 2.480213 0.431400 9 1 0 1.616448 1.482492 -1.065424 10 1 0 0.668442 -2.403601 0.401315 11 1 0 -1.770837 -1.528834 0.505483 12 1 0 0.225003 -1.026413 1.478446 13 1 0 2.034022 -0.933322 -1.047050 14 1 0 -1.102603 -1.404921 -1.180275 15 1 0 -1.505621 1.055908 -1.156330 16 1 0 -0.063720 1.005010 1.486446 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4281248 3.7849639 2.4374897 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 143.7945849150 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise1\product_minimisedTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999821 -0.000526 -0.006491 -0.017754 Ang= -2.17 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) = 0.113206127041 A.U. after 15 cycles NFock= 14 Conv=0.98D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008496815 -0.006266308 -0.003354416 2 6 -0.000131652 0.006749764 -0.000049690 3 6 -0.009523688 -0.001981905 0.000306718 4 6 0.002257893 -0.000977324 0.000483429 5 6 0.007157579 0.000905140 0.002085652 6 6 -0.009330092 -0.000858240 0.000389814 7 1 0.000826287 0.003455277 0.000337889 8 1 0.001332171 -0.001104402 -0.000602453 9 1 -0.000050954 0.000055543 0.000135282 10 1 0.001087969 -0.000590674 0.000541529 11 1 0.000326336 0.000130596 0.000220248 12 1 -0.001429058 0.000078721 -0.001610609 13 1 -0.000277974 -0.000622224 0.000057415 14 1 -0.000486762 0.001024043 0.000251786 15 1 0.000217783 0.001724553 0.001680014 16 1 -0.000472654 -0.001722559 -0.000872609 ------------------------------------------------------------------- Cartesian Forces: Max 0.009523688 RMS 0.003055094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007337653 RMS 0.001523479 Search for a saddle point. Step number 39 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 32 33 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 --- -0.05185 0.00075 0.00550 0.01146 0.01615 Eigenvalues --- 0.01834 0.02051 0.02355 0.02725 0.02768 Eigenvalues --- 0.02847 0.03387 0.03641 0.03715 0.04399 Eigenvalues --- 0.04923 0.05205 0.05590 0.05801 0.06614 Eigenvalues --- 0.06752 0.07776 0.08382 0.10374 0.10435 Eigenvalues --- 0.11063 0.11717 0.12357 0.23941 0.23986 Eigenvalues --- 0.24099 0.24142 0.25270 0.25552 0.25679 Eigenvalues --- 0.26457 0.26902 0.27361 0.40851 0.43993 Eigenvalues --- 0.47075 0.72185 Eigenvectors required to have negative eigenvalues: R1 R12 D31 D34 D17 1 0.58202 0.53931 0.25956 0.18672 -0.18144 D24 R2 D23 D29 D12 1 -0.13749 -0.11659 -0.11546 0.11237 0.10867 RFO step: Lambda0=2.514728960D-04 Lambda=-1.39043802D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04631611 RMS(Int)= 0.00108694 Iteration 2 RMS(Cart)= 0.00135573 RMS(Int)= 0.00042643 Iteration 3 RMS(Cart)= 0.00000087 RMS(Int)= 0.00042643 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.98464 0.00107 0.00000 0.00428 0.00436 3.98900 R2 2.61574 -0.00734 0.00000 -0.01453 -0.01483 2.60091 R3 2.05180 -0.00181 0.00000 -0.00961 -0.00961 2.04219 R4 2.05329 -0.00139 0.00000 -0.00752 -0.00752 2.04577 R5 2.61100 -0.00437 0.00000 -0.00872 -0.00898 2.60202 R6 2.04795 -0.00117 0.00000 -0.00371 -0.00371 2.04424 R7 2.05464 -0.00053 0.00000 -0.00423 -0.00423 2.05041 R8 2.66323 0.00684 0.00000 0.00496 0.00522 2.66846 R9 2.05951 -0.00006 0.00000 -0.00058 -0.00058 2.05893 R10 2.59299 0.00214 0.00000 0.01490 0.01544 2.60843 R11 2.06084 -0.00050 0.00000 -0.00121 -0.00121 2.05963 R12 4.10568 0.00118 0.00000 -0.08507 -0.08532 4.02036 R13 2.04282 0.00116 0.00000 0.00166 0.00166 2.04448 R14 2.05000 -0.00082 0.00000 -0.00048 -0.00048 2.04952 R15 2.04251 0.00026 0.00000 0.00414 0.00414 2.04664 R16 2.04373 -0.00039 0.00000 0.00231 0.00231 2.04604 A1 1.91280 0.00235 0.00000 0.00339 0.00213 1.91493 A2 1.60659 -0.00212 0.00000 -0.06053 -0.06043 1.54616 A3 1.58864 -0.00205 0.00000 0.00135 0.00236 1.59100 A4 2.10796 -0.00004 0.00000 0.00590 0.00557 2.11353 A5 2.09611 0.00057 0.00000 0.00570 0.00513 2.10124 A6 1.98171 0.00020 0.00000 0.01435 0.01365 1.99537 A7 1.75957 -0.00157 0.00000 -0.03165 -0.03196 1.72761 A8 1.78489 0.00043 0.00000 -0.00499 -0.00523 1.77966 A9 1.54177 -0.00101 0.00000 0.00152 0.00213 1.54390 A10 2.11170 -0.00002 0.00000 -0.00832 -0.00843 2.10327 A11 2.10974 0.00121 0.00000 0.02809 0.02751 2.13726 A12 1.97834 -0.00021 0.00000 -0.00262 -0.00284 1.97550 A13 2.10634 -0.00035 0.00000 -0.00370 -0.00450 2.10184 A14 2.09580 0.00011 0.00000 0.00457 0.00495 2.10075 A15 2.06691 0.00015 0.00000 -0.00128 -0.00087 2.06604 A16 2.09318 0.00155 0.00000 0.02434 0.02435 2.11754 A17 2.07155 -0.00078 0.00000 -0.01257 -0.01264 2.05890 A18 2.10549 -0.00081 0.00000 -0.01021 -0.01023 2.09526 A19 1.73971 -0.00294 0.00000 -0.00977 -0.01059 1.72912 A20 2.10116 0.00176 0.00000 0.01900 0.01897 2.12013 A21 2.15806 -0.00153 0.00000 -0.03834 -0.03821 2.11985 A22 1.77728 0.00135 0.00000 0.01162 0.01213 1.78941 A23 1.50197 0.00025 0.00000 0.01209 0.01202 1.51399 A24 1.96836 0.00025 0.00000 0.01351 0.01334 1.98170 A25 1.90209 0.00158 0.00000 0.02290 0.02132 1.92341 A26 2.11186 0.00056 0.00000 -0.00398 -0.00463 2.10723 A27 2.11961 -0.00067 0.00000 -0.01036 -0.01022 2.10939 A28 1.54145 -0.00109 0.00000 0.02211 0.02313 1.56458 A29 1.56032 -0.00070 0.00000 -0.00805 -0.00762 1.55270 A30 1.99667 0.00015 0.00000 0.00130 0.00112 1.99779 D1 0.90266 0.00081 0.00000 0.07799 0.07708 0.97973 D2 3.08974 0.00032 0.00000 0.05422 0.05385 -3.13960 D3 -1.21170 -0.00009 0.00000 0.05156 0.05108 -1.16062 D4 3.06333 0.00047 0.00000 0.05804 0.05761 3.12094 D5 -1.03277 -0.00002 0.00000 0.03427 0.03438 -0.99839 D6 0.94897 -0.00044 0.00000 0.03161 0.03162 0.98059 D7 -1.23710 0.00050 0.00000 0.07034 0.06990 -1.16719 D8 0.94999 0.00001 0.00000 0.04658 0.04667 0.99666 D9 2.93173 -0.00041 0.00000 0.04392 0.04391 2.97564 D10 0.01650 0.00014 0.00000 -0.09141 -0.09227 -0.07577 D11 1.75862 0.00009 0.00000 -0.05022 -0.05089 1.70773 D12 -1.75295 0.00026 0.00000 -0.09219 -0.09235 -1.84529 D13 -1.81343 0.00120 0.00000 -0.01960 -0.01983 -1.83326 D14 -0.07131 0.00115 0.00000 0.02159 0.02155 -0.04976 D15 2.70031 0.00131 0.00000 -0.02038 -0.01991 2.68041 D16 1.81757 -0.00057 0.00000 -0.08455 -0.08523 1.73234 D17 -2.72350 -0.00062 0.00000 -0.04336 -0.04385 -2.76735 D18 0.04813 -0.00045 0.00000 -0.08533 -0.08531 -0.03718 D19 -1.07061 0.00116 0.00000 0.02492 0.02527 -1.04534 D20 1.88827 0.00061 0.00000 0.02217 0.02246 1.91072 D21 -3.01728 0.00176 0.00000 0.05766 0.05761 -2.95968 D22 -0.05841 0.00121 0.00000 0.05491 0.05479 -0.00362 D23 0.58009 -0.00071 0.00000 0.01400 0.01371 0.59380 D24 -2.74421 -0.00127 0.00000 0.01125 0.01089 -2.73332 D25 0.00813 -0.00021 0.00000 -0.03964 -0.03968 -0.03155 D26 2.97854 -0.00053 0.00000 -0.03052 -0.03071 2.94783 D27 -2.95371 0.00034 0.00000 -0.03754 -0.03753 -2.99124 D28 0.01670 0.00001 0.00000 -0.02842 -0.02856 -0.01187 D29 1.03633 -0.00102 0.00000 0.01436 0.01398 1.05031 D30 2.95522 -0.00069 0.00000 0.02939 0.02907 2.98429 D31 -0.56418 0.00094 0.00000 0.01351 0.01341 -0.55077 D32 -1.93071 -0.00069 0.00000 0.00520 0.00497 -1.92574 D33 -0.01182 -0.00036 0.00000 0.02023 0.02007 0.00825 D34 2.75197 0.00126 0.00000 0.00435 0.00440 2.75637 D35 -0.93526 0.00155 0.00000 0.08892 0.08890 -0.84636 D36 -3.07033 0.00108 0.00000 0.08041 0.08000 -2.99033 D37 1.21563 0.00088 0.00000 0.07936 0.07923 1.29485 D38 -3.10045 0.00027 0.00000 0.06797 0.06813 -3.03232 D39 1.04766 -0.00020 0.00000 0.05946 0.05922 1.10689 D40 -0.94957 -0.00040 0.00000 0.05841 0.05845 -0.89111 D41 1.21990 -0.00005 0.00000 0.05163 0.05170 1.27160 D42 -0.91517 -0.00052 0.00000 0.04312 0.04280 -0.87238 D43 -2.91240 -0.00072 0.00000 0.04207 0.04203 -2.87038 Item Value Threshold Converged? Maximum Force 0.007338 0.000450 NO RMS Force 0.001523 0.000300 NO Maximum Displacement 0.135424 0.001800 NO RMS Displacement 0.046356 0.001200 NO Predicted change in Energy=-6.510257D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.729084 -1.662924 -0.326152 2 6 0 -1.403703 0.222364 0.341994 3 6 0 -0.613783 1.026165 -0.449120 4 6 0 0.793781 0.949909 -0.365826 5 6 0 1.414838 0.102082 0.529032 6 6 0 0.635318 -1.750684 -0.167955 7 1 0 -1.403755 -2.124939 0.380408 8 1 0 -2.468865 0.154847 0.165669 9 1 0 -1.053925 1.600337 -1.263797 10 1 0 2.483068 -0.066668 0.499096 11 1 0 1.061682 -2.247009 0.695088 12 1 0 0.964776 -0.139214 1.485844 13 1 0 1.379446 1.461387 -1.129558 14 1 0 1.298615 -1.686249 -1.021277 15 1 0 -1.157055 -1.493313 -1.305966 16 1 0 -1.118237 -0.064899 1.348613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.110886 0.000000 3 C 2.694367 1.376928 0.000000 4 C 3.024497 2.420592 1.412086 0.000000 5 C 2.905681 2.827299 2.434340 1.380323 0.000000 6 C 1.376343 2.882807 3.057810 2.712465 2.127483 7 H 1.080679 2.347618 3.352854 3.852365 3.595299 8 H 2.563789 1.081767 2.139741 3.399922 3.901021 9 H 3.410802 2.144695 1.089540 2.154861 3.399087 10 H 3.680623 3.900668 3.418170 2.152954 1.081891 11 H 2.142645 3.507222 3.850983 3.378993 2.381286 12 H 2.911045 2.654962 2.755729 2.155020 1.084560 13 H 3.853917 3.383277 2.150668 1.089909 2.144734 14 H 2.143666 3.578245 3.367762 2.762934 2.369619 15 H 1.082573 2.391685 2.716082 3.264806 3.539369 16 H 2.347331 1.085031 2.162577 2.761331 2.667596 6 7 8 9 10 6 C 0.000000 7 H 2.144432 0.000000 8 H 3.657637 2.525469 0.000000 9 H 3.909445 4.086988 2.476866 0.000000 10 H 2.587479 4.399768 4.968087 4.289175 0.000000 11 H 1.083036 2.488434 4.302785 4.807816 2.610103 12 H 2.332473 3.282534 3.690423 3.829062 1.812221 13 H 3.434503 4.784134 4.265461 2.441029 2.491074 14 H 1.082716 3.075707 4.358025 4.049063 2.517441 15 H 2.138671 1.817600 2.569627 3.095656 4.306282 16 H 2.866498 2.294059 1.808823 3.098682 3.700146 11 12 13 14 15 11 H 0.000000 12 H 2.253328 0.000000 13 H 4.145179 3.094221 0.000000 14 H 1.821126 2.964866 3.150535 0.000000 15 H 3.081407 3.758984 3.898104 2.479635 0.000000 16 H 3.152896 2.088851 3.835271 3.753177 3.014742 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 -1.430512 0.710728 -0.280336 2 6 0 0.394255 1.396447 0.529512 3 6 0 1.263819 0.697057 -0.277114 4 6 0 1.237012 -0.714541 -0.302808 5 6 0 0.371978 -1.430609 0.499847 6 6 0 -1.473971 -0.663963 -0.228788 7 1 0 -1.950564 1.313392 0.450559 8 1 0 0.294895 2.469022 0.429865 9 1 0 1.858756 1.217383 -1.027052 10 1 0 0.245359 -2.498587 0.382037 11 1 0 -1.994009 -1.171587 0.574234 12 1 0 0.068922 -1.063308 1.474279 13 1 0 1.805769 -1.222463 -1.081545 14 1 0 -1.344271 -1.257684 -1.124862 15 1 0 -1.231137 1.217696 -1.215856 16 1 0 0.070787 1.025424 1.496467 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3821811 3.8868522 2.4661832 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 144.1258934539 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise1\product_minimisedTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996580 0.001274 0.001642 0.082612 Ang= 9.48 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) = 0.113059714499 A.U. after 15 cycles NFock= 14 Conv=0.25D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002148200 -0.001734215 -0.000686307 2 6 -0.002744109 0.001471834 0.000309475 3 6 0.001303925 0.000141664 0.000122076 4 6 0.004082563 0.000957956 0.002160587 5 6 -0.002518773 0.003230579 -0.001978078 6 6 0.002974468 -0.002619464 0.000202380 7 1 -0.000946496 -0.000420421 0.000845944 8 1 -0.000811770 -0.000087118 0.000401576 9 1 0.000028320 -0.000306785 -0.000176190 10 1 -0.000606276 0.000121880 -0.000443983 11 1 0.000508271 -0.000207392 -0.000309315 12 1 0.000257537 -0.000200266 0.000587646 13 1 0.000290557 -0.000197440 -0.000099979 14 1 0.000406720 0.000310117 0.000007404 15 1 -0.000835769 -0.000068865 -0.000521073 16 1 0.000759031 -0.000392065 -0.000422161 ------------------------------------------------------------------- Cartesian Forces: Max 0.004082563 RMS 0.001328891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004140217 RMS 0.000851179 Search for a saddle point. Step number 40 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- -0.05057 -0.00015 0.00640 0.01126 0.01596 Eigenvalues --- 0.01825 0.02057 0.02361 0.02717 0.02837 Eigenvalues --- 0.02961 0.03375 0.03650 0.03663 0.04377 Eigenvalues --- 0.04918 0.05175 0.05628 0.05806 0.06601 Eigenvalues --- 0.06767 0.07729 0.08462 0.10421 0.10473 Eigenvalues --- 0.11203 0.11744 0.12412 0.23941 0.23990 Eigenvalues --- 0.24112 0.24141 0.25272 0.25566 0.25690 Eigenvalues --- 0.26464 0.26911 0.27378 0.41150 0.44264 Eigenvalues --- 0.47119 0.72287 Eigenvectors required to have negative eigenvalues: R1 R12 D31 D17 D34 1 -0.58665 -0.52504 -0.27025 0.19396 -0.18944 D24 D29 R2 D23 D30 1 0.13397 -0.12707 0.12095 0.11200 -0.10856 RFO step: Lambda0=7.098152866D-05 Lambda=-4.93987931D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08517394 RMS(Int)= 0.00396978 Iteration 2 RMS(Cart)= 0.00502137 RMS(Int)= 0.00134214 Iteration 3 RMS(Cart)= 0.00000413 RMS(Int)= 0.00134214 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00134214 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.98900 0.00214 0.00000 -0.01416 -0.01470 3.97430 R2 2.60091 0.00414 0.00000 0.00708 0.00601 2.60692 R3 2.04219 0.00132 0.00000 0.00298 0.00298 2.04517 R4 2.04577 0.00079 0.00000 -0.00020 -0.00020 2.04556 R5 2.60202 0.00207 0.00000 0.00365 0.00423 2.60625 R6 2.04424 0.00074 0.00000 0.00298 0.00298 2.04722 R7 2.05041 -0.00009 0.00000 -0.00068 -0.00068 2.04973 R8 2.66846 0.00114 0.00000 -0.00265 -0.00159 2.66686 R9 2.05893 -0.00004 0.00000 0.00096 0.00096 2.05989 R10 2.60843 -0.00300 0.00000 0.00788 0.00838 2.61681 R11 2.05963 0.00013 0.00000 0.00033 0.00033 2.05996 R12 4.02036 0.00238 0.00000 0.02028 0.02011 4.04047 R13 2.04448 -0.00061 0.00000 0.00085 0.00085 2.04533 R14 2.04952 0.00046 0.00000 -0.00278 -0.00278 2.04674 R15 2.04664 0.00005 0.00000 0.00074 0.00074 2.04738 R16 2.04604 0.00026 0.00000 -0.00183 -0.00183 2.04420 A1 1.91493 -0.00093 0.00000 0.02239 0.01588 1.93081 A2 1.54616 0.00023 0.00000 0.02864 0.03149 1.57764 A3 1.59100 0.00039 0.00000 -0.03133 -0.02848 1.56253 A4 2.11353 0.00035 0.00000 -0.01539 -0.01529 2.09824 A5 2.10124 0.00006 0.00000 0.00881 0.00916 2.11040 A6 1.99537 -0.00028 0.00000 -0.00205 -0.00211 1.99326 A7 1.72761 0.00084 0.00000 0.03868 0.03586 1.76347 A8 1.77966 -0.00039 0.00000 -0.01222 -0.01021 1.76945 A9 1.54390 -0.00062 0.00000 -0.00456 -0.00445 1.53945 A10 2.10327 0.00072 0.00000 -0.01470 -0.01407 2.08920 A11 2.13726 -0.00086 0.00000 0.00680 0.00643 2.14369 A12 1.97550 0.00013 0.00000 -0.00114 -0.00137 1.97413 A13 2.10184 0.00054 0.00000 0.00723 0.00613 2.10796 A14 2.10075 -0.00031 0.00000 -0.00389 -0.00331 2.09743 A15 2.06604 -0.00020 0.00000 -0.00312 -0.00273 2.06331 A16 2.11754 -0.00093 0.00000 -0.00262 -0.00378 2.11376 A17 2.05890 0.00071 0.00000 0.00420 0.00469 2.06359 A18 2.09526 0.00016 0.00000 -0.00191 -0.00135 2.09391 A19 1.72912 0.00210 0.00000 -0.01553 -0.01797 1.71115 A20 2.12013 -0.00095 0.00000 -0.00995 -0.00920 2.11093 A21 2.11985 0.00064 0.00000 0.01371 0.01340 2.13325 A22 1.78941 -0.00080 0.00000 0.00730 0.00870 1.79811 A23 1.51399 -0.00078 0.00000 0.01172 0.01211 1.52610 A24 1.98170 0.00010 0.00000 -0.00371 -0.00390 1.97781 A25 1.92341 -0.00066 0.00000 -0.01141 -0.01766 1.90575 A26 2.10723 0.00014 0.00000 -0.00240 -0.00220 2.10503 A27 2.10939 0.00028 0.00000 0.00449 0.00462 2.11401 A28 1.56458 0.00043 0.00000 -0.03035 -0.02799 1.53659 A29 1.55270 -0.00008 0.00000 0.04377 0.04635 1.59905 A30 1.99779 -0.00030 0.00000 -0.00267 -0.00250 1.99529 D1 0.97973 -0.00099 0.00000 -0.16633 -0.16703 0.81271 D2 -3.13960 -0.00004 0.00000 -0.17221 -0.17264 2.97094 D3 -1.16062 -0.00006 0.00000 -0.17514 -0.17558 -1.33620 D4 3.12094 -0.00070 0.00000 -0.16674 -0.16653 2.95441 D5 -0.99839 0.00025 0.00000 -0.17261 -0.17215 -1.17054 D6 0.98059 0.00022 0.00000 -0.17554 -0.17509 0.80550 D7 -1.16719 -0.00098 0.00000 -0.16792 -0.16836 -1.33555 D8 0.99666 -0.00004 0.00000 -0.17379 -0.17398 0.82268 D9 2.97564 -0.00006 0.00000 -0.17672 -0.17691 2.79873 D10 -0.07577 -0.00023 0.00000 0.18731 0.18707 0.11130 D11 1.70773 -0.00007 0.00000 0.13975 0.13896 1.84669 D12 -1.84529 0.00019 0.00000 0.13747 0.13817 -1.70712 D13 -1.83326 -0.00006 0.00000 0.14326 0.14402 -1.68924 D14 -0.04976 0.00010 0.00000 0.09570 0.09591 0.04615 D15 2.68041 0.00036 0.00000 0.09342 0.09512 2.77552 D16 1.73234 -0.00034 0.00000 0.16757 0.16660 1.89894 D17 -2.76735 -0.00019 0.00000 0.12001 0.11849 -2.64886 D18 -0.03718 0.00007 0.00000 0.11773 0.11770 0.08051 D19 -1.04534 -0.00013 0.00000 0.01972 0.02135 -1.02400 D20 1.91072 0.00002 0.00000 0.02074 0.02162 1.93234 D21 -2.95968 -0.00050 0.00000 0.01382 0.01503 -2.94465 D22 -0.00362 -0.00035 0.00000 0.01484 0.01530 0.01169 D23 0.59380 -0.00050 0.00000 0.04069 0.04096 0.63476 D24 -2.73332 -0.00035 0.00000 0.04170 0.04123 -2.69208 D25 -0.03155 0.00027 0.00000 0.02527 0.02541 -0.00614 D26 2.94783 -0.00011 0.00000 0.02280 0.02223 2.97006 D27 -2.99124 0.00014 0.00000 0.02439 0.02523 -2.96602 D28 -0.01187 -0.00024 0.00000 0.02192 0.02205 0.01018 D29 1.05031 -0.00020 0.00000 0.00512 0.00366 1.05397 D30 2.98429 -0.00007 0.00000 -0.00096 -0.00185 2.98244 D31 -0.55077 -0.00068 0.00000 -0.00163 -0.00179 -0.55256 D32 -1.92574 0.00014 0.00000 0.00709 0.00635 -1.91939 D33 0.00825 0.00027 0.00000 0.00101 0.00084 0.00908 D34 2.75637 -0.00034 0.00000 0.00033 0.00090 2.75727 D35 -0.84636 -0.00049 0.00000 -0.15233 -0.15139 -0.99775 D36 -2.99033 -0.00067 0.00000 -0.13391 -0.13393 -3.12426 D37 1.29485 -0.00036 0.00000 -0.13127 -0.13060 1.16425 D38 -3.03232 0.00001 0.00000 -0.13815 -0.13757 3.11330 D39 1.10689 -0.00017 0.00000 -0.11973 -0.12010 0.98679 D40 -0.89111 0.00014 0.00000 -0.11708 -0.11678 -1.00789 D41 1.27160 0.00010 0.00000 -0.13714 -0.13666 1.13493 D42 -0.87238 -0.00008 0.00000 -0.11872 -0.11920 -0.99158 D43 -2.87038 0.00023 0.00000 -0.11607 -0.11588 -2.98626 Item Value Threshold Converged? Maximum Force 0.004140 0.000450 NO RMS Force 0.000851 0.000300 NO Maximum Displacement 0.307129 0.001800 NO RMS Displacement 0.084850 0.001200 NO Predicted change in Energy=-3.419931D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.737532 -1.682514 -0.258714 2 6 0 -1.412508 0.231131 0.293946 3 6 0 -0.588941 1.032195 -0.469032 4 6 0 0.814115 0.960385 -0.335301 5 6 0 1.403200 0.091678 0.567961 6 6 0 0.640704 -1.737289 -0.235189 7 1 0 -1.314058 -2.125525 0.542934 8 1 0 -2.466943 0.163240 0.054797 9 1 0 -0.998724 1.603147 -1.302278 10 1 0 2.473473 -0.069494 0.568244 11 1 0 1.158555 -2.259286 0.560528 12 1 0 0.928761 -0.177938 1.503532 13 1 0 1.429342 1.486815 -1.065132 14 1 0 1.220590 -1.617240 -1.140449 15 1 0 -1.274659 -1.591981 -1.194144 16 1 0 -1.192258 -0.026133 1.324390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.103108 0.000000 3 C 2.726895 1.379168 0.000000 4 C 3.065679 2.426029 1.411243 0.000000 5 C 2.900669 2.832445 2.434862 1.384758 0.000000 6 C 1.379524 2.893154 3.039203 2.705095 2.138123 7 H 1.082257 2.371817 3.394270 3.850098 3.507151 8 H 2.548717 1.083345 2.134567 3.398965 3.904673 9 H 3.457284 2.145128 1.090049 2.152806 3.398760 10 H 3.687309 3.907232 3.415851 2.151863 1.082340 11 H 2.144521 3.589374 3.866210 3.359677 2.363670 12 H 2.854083 2.666828 2.767462 2.165694 1.083088 13 H 3.923047 3.391157 2.153016 1.090085 2.148041 14 H 2.148478 3.522382 3.277912 2.730867 2.423306 15 H 1.082465 2.357362 2.807543 3.408102 3.620863 16 H 2.335935 1.084670 2.168044 2.784480 2.706006 6 7 8 9 10 6 C 0.000000 7 H 2.139461 0.000000 8 H 3.654254 2.608806 0.000000 9 H 3.871036 4.172198 2.463870 0.000000 10 H 2.605012 4.309674 4.972475 4.284009 0.000000 11 H 1.083428 2.476291 4.389605 4.800238 2.554262 12 H 2.353233 3.121871 3.707565 3.841878 1.809049 13 H 3.421345 4.812599 4.264637 2.442391 2.486006 14 H 1.081746 3.084894 4.265750 3.914389 2.623903 15 H 2.146933 1.817598 2.462154 3.208844 4.412762 16 H 2.952981 2.243425 1.809019 3.096997 3.743157 11 12 13 14 15 11 H 0.000000 12 H 2.296535 0.000000 13 H 4.092598 3.101615 0.000000 14 H 1.819174 3.024465 3.111978 0.000000 15 H 3.073223 3.759259 4.099664 2.495954 0.000000 16 H 3.331183 2.133977 3.856373 3.798538 2.966764 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 -1.516344 0.574891 -0.209350 2 6 0 0.267697 1.440734 0.491060 3 6 0 1.200218 0.796237 -0.294517 4 6 0 1.310004 -0.610629 -0.277783 5 6 0 0.492414 -1.382508 0.530490 6 6 0 -1.388662 -0.795752 -0.299477 7 1 0 -2.062995 1.018162 0.612820 8 1 0 0.069934 2.494284 0.334350 9 1 0 1.743961 1.346556 -1.062436 10 1 0 0.474775 -2.460628 0.436648 11 1 0 -1.868112 -1.443281 0.424849 12 1 0 0.125789 -1.029285 1.486470 13 1 0 1.941592 -1.087574 -1.027386 14 1 0 -1.157363 -1.275042 -1.241261 15 1 0 -1.461293 1.197888 -1.092852 16 1 0 0.001753 1.101084 1.486259 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3782447 3.8614172 2.4507734 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 143.9327049031 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise1\product_minimisedTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998914 0.000033 0.000362 -0.046597 Ang= 5.34 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) = 0.113288709556 A.U. after 15 cycles NFock= 14 Conv=0.65D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000724055 -0.000978122 -0.000700635 2 6 -0.002919459 0.000968338 -0.000361230 3 6 0.002445044 -0.000625997 0.000270379 4 6 0.003252911 -0.002309142 0.005346054 5 6 -0.002995024 0.003825001 -0.006145401 6 6 0.001529683 -0.000625730 0.002286022 7 1 -0.000931869 -0.000558305 0.000176522 8 1 -0.000714230 -0.000225088 0.001010152 9 1 0.000019665 -0.000526161 -0.000101972 10 1 -0.000759747 -0.000228681 -0.000500574 11 1 0.000568067 0.000626935 -0.000141648 12 1 -0.000483564 0.000098871 0.000108400 13 1 0.000006214 -0.000403773 0.000137964 14 1 0.000125551 0.000323922 -0.000138461 15 1 -0.000049049 0.000987739 -0.000437955 16 1 0.001629861 -0.000349806 -0.000807618 ------------------------------------------------------------------- Cartesian Forces: Max 0.006145401 RMS 0.001718155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007174810 RMS 0.000923789 Search for a saddle point. Step number 41 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 33 34 38 39 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 --- -0.05148 0.00192 0.00903 0.01064 0.01618 Eigenvalues --- 0.01965 0.02075 0.02301 0.02716 0.02831 Eigenvalues --- 0.03040 0.03393 0.03642 0.03737 0.04273 Eigenvalues --- 0.04981 0.05154 0.05689 0.05786 0.06633 Eigenvalues --- 0.06775 0.07731 0.08363 0.10396 0.10451 Eigenvalues --- 0.11100 0.11809 0.12289 0.23942 0.23989 Eigenvalues --- 0.24114 0.24144 0.25268 0.25572 0.25729 Eigenvalues --- 0.26471 0.26897 0.27383 0.41484 0.44382 Eigenvalues --- 0.47080 0.71980 Eigenvectors required to have negative eigenvalues: R1 R12 D31 D17 D34 1 0.56795 0.53697 0.25717 -0.20059 0.17279 D24 R2 D23 D16 A23 1 -0.15181 -0.12515 -0.12495 -0.10990 -0.10478 RFO step: Lambda0=3.552921711D-06 Lambda=-7.44074443D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03913290 RMS(Int)= 0.00089519 Iteration 2 RMS(Cart)= 0.00115201 RMS(Int)= 0.00029371 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00029371 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.97430 0.00037 0.00000 0.01751 0.01743 3.99173 R2 2.60692 0.00163 0.00000 0.00388 0.00359 2.61051 R3 2.04517 0.00086 0.00000 0.00182 0.00182 2.04699 R4 2.04556 0.00049 0.00000 0.00166 0.00166 2.04723 R5 2.60625 0.00081 0.00000 0.00172 0.00189 2.60814 R6 2.04722 0.00049 0.00000 -0.00197 -0.00197 2.04525 R7 2.04973 -0.00035 0.00000 0.00121 0.00121 2.05094 R8 2.66686 -0.00040 0.00000 -0.00153 -0.00123 2.66563 R9 2.05989 -0.00021 0.00000 -0.00033 -0.00033 2.05956 R10 2.61681 -0.00717 0.00000 -0.01633 -0.01620 2.60061 R11 2.05996 -0.00028 0.00000 -0.00026 -0.00026 2.05970 R12 4.04047 -0.00084 0.00000 -0.02845 -0.02857 4.01190 R13 2.04533 -0.00072 0.00000 -0.00070 -0.00070 2.04463 R14 2.04674 0.00028 0.00000 0.00480 0.00480 2.05154 R15 2.04738 -0.00013 0.00000 -0.00132 -0.00132 2.04606 R16 2.04420 0.00022 0.00000 0.00288 0.00288 2.04709 A1 1.93081 -0.00102 0.00000 -0.00931 -0.01063 1.92018 A2 1.57764 0.00002 0.00000 -0.01093 -0.01035 1.56729 A3 1.56253 0.00052 0.00000 0.00995 0.01052 1.57305 A4 2.09824 0.00045 0.00000 0.00670 0.00682 2.10505 A5 2.11040 -0.00009 0.00000 -0.00342 -0.00344 2.10697 A6 1.99326 -0.00014 0.00000 0.00132 0.00129 1.99455 A7 1.76347 -0.00023 0.00000 -0.00966 -0.01027 1.75319 A8 1.76945 0.00005 0.00000 0.01227 0.01250 1.78194 A9 1.53945 -0.00037 0.00000 -0.01611 -0.01627 1.52318 A10 2.08920 0.00105 0.00000 0.01808 0.01830 2.10750 A11 2.14369 -0.00102 0.00000 -0.01938 -0.01970 2.12400 A12 1.97413 0.00015 0.00000 0.00612 0.00618 1.98031 A13 2.10796 0.00057 0.00000 0.00567 0.00536 2.11332 A14 2.09743 -0.00044 0.00000 -0.00458 -0.00443 2.09300 A15 2.06331 -0.00010 0.00000 -0.00005 0.00008 2.06339 A16 2.11376 -0.00004 0.00000 -0.00320 -0.00357 2.11018 A17 2.06359 0.00021 0.00000 -0.00053 -0.00038 2.06321 A18 2.09391 -0.00022 0.00000 0.00193 0.00208 2.09600 A19 1.71115 0.00156 0.00000 0.03064 0.03011 1.74126 A20 2.11093 -0.00043 0.00000 -0.00101 -0.00074 2.11019 A21 2.13325 0.00003 0.00000 -0.00546 -0.00565 2.12761 A22 1.79811 -0.00089 0.00000 -0.01503 -0.01478 1.78333 A23 1.52610 -0.00058 0.00000 -0.00593 -0.00573 1.52037 A24 1.97781 0.00034 0.00000 0.00183 0.00170 1.97950 A25 1.90575 0.00004 0.00000 0.01499 0.01356 1.91931 A26 2.10503 0.00032 0.00000 0.00531 0.00524 2.11027 A27 2.11401 0.00004 0.00000 -0.00594 -0.00588 2.10813 A28 1.53659 0.00022 0.00000 0.01724 0.01761 1.55420 A29 1.59905 -0.00071 0.00000 -0.02515 -0.02454 1.57451 A30 1.99529 -0.00020 0.00000 -0.00242 -0.00235 1.99295 D1 0.81271 -0.00078 0.00000 0.06447 0.06423 0.87694 D2 2.97094 0.00029 0.00000 0.08501 0.08485 3.05580 D3 -1.33620 0.00036 0.00000 0.08858 0.08834 -1.24785 D4 2.95441 -0.00053 0.00000 0.06456 0.06457 3.01897 D5 -1.17054 0.00053 0.00000 0.08510 0.08519 -1.08536 D6 0.80550 0.00061 0.00000 0.08868 0.08868 0.89418 D7 -1.33555 -0.00067 0.00000 0.06599 0.06589 -1.26967 D8 0.82268 0.00040 0.00000 0.08653 0.08651 0.90919 D9 2.79873 0.00048 0.00000 0.09010 0.09000 2.88872 D10 0.11130 -0.00103 0.00000 -0.08606 -0.08611 0.02519 D11 1.84669 -0.00058 0.00000 -0.05233 -0.05244 1.79425 D12 -1.70712 -0.00017 0.00000 -0.06161 -0.06141 -1.76853 D13 -1.68924 -0.00059 0.00000 -0.06931 -0.06920 -1.75844 D14 0.04615 -0.00014 0.00000 -0.03557 -0.03553 0.01062 D15 2.77552 0.00027 0.00000 -0.04485 -0.04450 2.73103 D16 1.89894 -0.00112 0.00000 -0.08163 -0.08187 1.81707 D17 -2.64886 -0.00068 0.00000 -0.04789 -0.04820 -2.69706 D18 0.08051 -0.00026 0.00000 -0.05717 -0.05717 0.02335 D19 -1.02400 -0.00007 0.00000 -0.00619 -0.00610 -1.03010 D20 1.93234 0.00008 0.00000 0.00040 0.00041 1.93275 D21 -2.94465 -0.00041 0.00000 -0.02218 -0.02207 -2.96672 D22 0.01169 -0.00026 0.00000 -0.01559 -0.01556 -0.00387 D23 0.63476 -0.00093 0.00000 -0.03711 -0.03702 0.59774 D24 -2.69208 -0.00078 0.00000 -0.03052 -0.03051 -2.72259 D25 -0.00614 0.00020 0.00000 0.00401 0.00402 -0.00212 D26 2.97006 -0.00011 0.00000 -0.00812 -0.00817 2.96189 D27 -2.96602 0.00009 0.00000 -0.00197 -0.00190 -2.96792 D28 0.01018 -0.00022 0.00000 -0.01409 -0.01409 -0.00391 D29 1.05397 -0.00008 0.00000 -0.01833 -0.01857 1.03540 D30 2.98244 -0.00025 0.00000 -0.01589 -0.01601 2.96643 D31 -0.55256 -0.00039 0.00000 -0.02984 -0.02977 -0.58233 D32 -1.91939 0.00019 0.00000 -0.00575 -0.00591 -1.92530 D33 0.00908 0.00002 0.00000 -0.00332 -0.00335 0.00574 D34 2.75727 -0.00012 0.00000 -0.01727 -0.01711 2.74016 D35 -0.99775 0.00001 0.00000 0.07427 0.07461 -0.92314 D36 -3.12426 -0.00043 0.00000 0.05924 0.05918 -3.06507 D37 1.16425 -0.00025 0.00000 0.06077 0.06091 1.22516 D38 3.11330 0.00018 0.00000 0.06876 0.06906 -3.10082 D39 0.98679 -0.00025 0.00000 0.05373 0.05364 1.04043 D40 -1.00789 -0.00008 0.00000 0.05526 0.05537 -0.95252 D41 1.13493 0.00002 0.00000 0.06903 0.06926 1.20419 D42 -0.99158 -0.00042 0.00000 0.05400 0.05384 -0.93774 D43 -2.98626 -0.00024 0.00000 0.05554 0.05557 -2.93069 Item Value Threshold Converged? Maximum Force 0.007175 0.000450 NO RMS Force 0.000924 0.000300 NO Maximum Displacement 0.128871 0.001800 NO RMS Displacement 0.039074 0.001200 NO Predicted change in Energy=-4.207433D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.736832 -1.682018 -0.285500 2 6 0 -1.414271 0.228840 0.307497 3 6 0 -0.596176 1.033577 -0.459306 4 6 0 0.808003 0.965500 -0.343495 5 6 0 1.402910 0.094864 0.540792 6 6 0 0.640308 -1.744212 -0.196353 7 1 0 -1.359882 -2.135038 0.476040 8 1 0 -2.475656 0.166061 0.105272 9 1 0 -1.018127 1.611685 -1.281236 10 1 0 2.471102 -0.075854 0.518926 11 1 0 1.121796 -2.253839 0.628723 12 1 0 0.944716 -0.159406 1.491579 13 1 0 1.412103 1.490890 -1.083099 14 1 0 1.258025 -1.650303 -1.081274 15 1 0 -1.224328 -1.559716 -1.245203 16 1 0 -1.150576 -0.049841 1.322731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.112332 0.000000 3 C 2.724784 1.380170 0.000000 4 C 3.065817 2.430013 1.410591 0.000000 5 C 2.901476 2.829997 2.424401 1.376185 0.000000 6 C 1.381423 2.892765 3.051908 2.718880 2.123003 7 H 1.083219 2.370503 3.390906 3.871008 3.551011 8 H 2.567413 1.082301 2.145641 3.409239 3.903590 9 H 3.452405 2.143190 1.089872 2.152130 3.388503 10 H 3.676644 3.903033 3.405286 2.143382 1.081970 11 H 2.148786 3.563498 3.865532 3.377546 2.367100 12 H 2.881659 2.667883 2.757445 2.156757 1.085629 13 H 3.914260 3.393364 2.152078 1.089947 2.141494 14 H 2.147957 3.549793 3.320861 2.754861 2.386985 15 H 1.083346 2.376107 2.781614 3.364545 3.581870 16 H 2.328432 1.085310 2.157964 2.764644 2.674445 6 7 8 9 10 6 C 0.000000 7 H 2.146070 0.000000 8 H 3.667336 2.584082 0.000000 9 H 3.897361 4.152440 2.477221 0.000000 10 H 2.578148 4.349543 4.969915 4.273534 0.000000 11 H 1.082729 2.489207 4.367102 4.813470 2.564430 12 H 2.335248 3.200877 3.704959 3.831190 1.811875 13 H 3.442073 4.823088 4.275753 2.441284 2.478437 14 H 1.083273 3.084418 4.318269 3.982640 2.551683 15 H 2.147322 1.819903 2.523472 3.178302 4.355480 16 H 2.895819 2.260253 1.812363 3.091740 3.709896 11 12 13 14 15 11 H 0.000000 12 H 2.272119 0.000000 13 H 4.127664 3.093686 0.000000 14 H 1.818490 2.990068 3.144970 0.000000 15 H 3.081835 3.762392 4.035250 2.489409 0.000000 16 H 3.240822 2.104937 3.837863 3.760595 2.979840 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 -1.494226 0.623596 -0.242403 2 6 0 0.310693 1.431735 0.499977 3 6 0 1.226821 0.760097 -0.283911 4 6 0 1.294813 -0.648848 -0.279539 5 6 0 0.449654 -1.394831 0.509827 6 6 0 -1.421907 -0.755790 -0.262203 7 1 0 -2.040966 1.136097 0.539762 8 1 0 0.150869 2.495024 0.376493 9 1 0 1.795785 1.301225 -1.039743 10 1 0 0.388071 -2.469183 0.397428 11 1 0 -1.916973 -1.349631 0.495797 12 1 0 0.108554 -1.042079 1.478232 13 1 0 1.910607 -1.137352 -1.034620 14 1 0 -1.227140 -1.287610 -1.185627 15 1 0 -1.378741 1.196981 -1.154287 16 1 0 0.014853 1.060770 1.476072 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3942298 3.8596324 2.4457364 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 143.9792389903 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise1\product_minimisedTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999873 0.000973 0.000683 0.015912 Ang= 1.83 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112905416393 A.U. after 15 cycles NFock= 14 Conv=0.30D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000960595 -0.000782068 -0.000184770 2 6 0.000696261 0.001377029 0.000099303 3 6 -0.001944250 -0.000123960 -0.000034660 4 6 -0.000395824 0.001453070 -0.001426901 5 6 0.001109103 -0.001159870 0.002042414 6 6 -0.000489566 -0.000673527 -0.000194158 7 1 -0.000233692 0.000077649 -0.000213446 8 1 0.000103451 -0.000162957 0.000165581 9 1 0.000044693 -0.000195230 -0.000319254 10 1 0.000066210 -0.000186316 0.000185203 11 1 0.000043943 0.000127540 0.000052670 12 1 0.000017890 -0.000116282 -0.000137157 13 1 0.000027203 0.000049701 -0.000224294 14 1 -0.000139221 0.000109516 0.000076777 15 1 0.000022724 0.000506694 0.000169062 16 1 0.000110482 -0.000300990 -0.000056370 ------------------------------------------------------------------- Cartesian Forces: Max 0.002042414 RMS 0.000652888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002644972 RMS 0.000359341 Search for a saddle point. Step number 42 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 33 39 40 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 --- -0.04596 0.00093 0.00627 0.01037 0.01564 Eigenvalues --- 0.01927 0.02050 0.02345 0.02692 0.02853 Eigenvalues --- 0.03053 0.03410 0.03641 0.03801 0.04320 Eigenvalues --- 0.04974 0.05179 0.05703 0.05814 0.06630 Eigenvalues --- 0.06811 0.07676 0.08482 0.10407 0.10466 Eigenvalues --- 0.11214 0.11812 0.12331 0.23942 0.23990 Eigenvalues --- 0.24119 0.24147 0.25270 0.25583 0.25755 Eigenvalues --- 0.26476 0.26908 0.27394 0.42021 0.44477 Eigenvalues --- 0.47176 0.72193 Eigenvectors required to have negative eigenvalues: R1 R12 D31 D17 D34 1 0.59488 0.50970 0.26385 -0.20442 0.17659 D24 R2 D23 D16 A23 1 -0.14827 -0.12758 -0.12543 -0.12119 -0.10602 RFO step: Lambda0=1.056453477D-05 Lambda=-2.26901998D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04200436 RMS(Int)= 0.00097029 Iteration 2 RMS(Cart)= 0.00120048 RMS(Int)= 0.00033581 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00033581 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.99173 0.00048 0.00000 0.02759 0.02738 4.01911 R2 2.61051 -0.00052 0.00000 0.00320 0.00304 2.61355 R3 2.04699 -0.00005 0.00000 -0.00132 -0.00132 2.04567 R4 2.04723 -0.00010 0.00000 -0.00107 -0.00107 2.04616 R5 2.60814 -0.00076 0.00000 -0.00509 -0.00494 2.60321 R6 2.04525 -0.00012 0.00000 -0.00049 -0.00049 2.04476 R7 2.05094 0.00005 0.00000 -0.00070 -0.00070 2.05024 R8 2.66563 0.00080 0.00000 0.00081 0.00097 2.66660 R9 2.05956 0.00012 0.00000 -0.00008 -0.00008 2.05948 R10 2.60061 0.00264 0.00000 0.02343 0.02345 2.62406 R11 2.05970 0.00019 0.00000 -0.00101 -0.00101 2.05869 R12 4.01190 0.00027 0.00000 -0.04651 -0.04642 3.96548 R13 2.04463 0.00009 0.00000 0.00138 0.00138 2.04601 R14 2.05154 -0.00010 0.00000 -0.00172 -0.00172 2.04982 R15 2.04606 0.00000 0.00000 0.00080 0.00080 2.04686 R16 2.04709 -0.00013 0.00000 -0.00017 -0.00017 2.04692 A1 1.92018 0.00040 0.00000 0.00081 -0.00071 1.91948 A2 1.56729 -0.00005 0.00000 -0.02711 -0.02623 1.54106 A3 1.57305 -0.00057 0.00000 -0.00541 -0.00486 1.56818 A4 2.10505 -0.00014 0.00000 0.01182 0.01163 2.11668 A5 2.10697 0.00029 0.00000 0.00429 0.00440 2.11136 A6 1.99455 -0.00008 0.00000 -0.00388 -0.00420 1.99035 A7 1.75319 0.00009 0.00000 -0.02118 -0.02198 1.73122 A8 1.78194 -0.00012 0.00000 -0.00794 -0.00737 1.77457 A9 1.52318 -0.00018 0.00000 0.00540 0.00553 1.52871 A10 2.10750 -0.00022 0.00000 0.00013 -0.00015 2.10735 A11 2.12400 0.00037 0.00000 0.01244 0.01250 2.13650 A12 1.98031 -0.00005 0.00000 -0.00215 -0.00225 1.97806 A13 2.11332 -0.00028 0.00000 -0.01354 -0.01353 2.09979 A14 2.09300 0.00020 0.00000 0.00929 0.00931 2.10231 A15 2.06339 0.00007 0.00000 0.00471 0.00464 2.06803 A16 2.11018 -0.00018 0.00000 -0.00523 -0.00538 2.10481 A17 2.06321 0.00002 0.00000 0.00543 0.00547 2.06868 A18 2.09600 0.00015 0.00000 -0.00116 -0.00110 2.09489 A19 1.74126 -0.00035 0.00000 0.02321 0.02275 1.76401 A20 2.11019 0.00019 0.00000 -0.00947 -0.00929 2.10090 A21 2.12761 0.00002 0.00000 0.00441 0.00383 2.13143 A22 1.78333 -0.00001 0.00000 -0.02123 -0.02084 1.76248 A23 1.52037 0.00012 0.00000 0.02211 0.02194 1.54231 A24 1.97950 -0.00011 0.00000 -0.00414 -0.00405 1.97545 A25 1.91931 -0.00014 0.00000 -0.00676 -0.00806 1.91125 A26 2.11027 0.00004 0.00000 -0.00615 -0.00612 2.10415 A27 2.10813 -0.00001 0.00000 -0.00706 -0.00712 2.10101 A28 1.55420 -0.00009 0.00000 0.03691 0.03735 1.59155 A29 1.57451 0.00011 0.00000 -0.00517 -0.00455 1.56996 A30 1.99295 0.00002 0.00000 0.00419 0.00402 1.99697 D1 0.87694 0.00054 0.00000 0.09124 0.09128 0.96822 D2 3.05580 0.00028 0.00000 0.08016 0.08027 3.13607 D3 -1.24785 0.00019 0.00000 0.07879 0.07882 -1.16903 D4 3.01897 0.00045 0.00000 0.09261 0.09268 3.11165 D5 -1.08536 0.00020 0.00000 0.08153 0.08167 -1.00369 D6 0.89418 0.00011 0.00000 0.08016 0.08022 0.97440 D7 -1.26967 0.00038 0.00000 0.08872 0.08877 -1.18090 D8 0.90919 0.00012 0.00000 0.07764 0.07776 0.98695 D9 2.88872 0.00003 0.00000 0.07627 0.07631 2.96503 D10 0.02519 0.00027 0.00000 -0.08675 -0.08645 -0.06126 D11 1.79425 0.00009 0.00000 -0.04770 -0.04777 1.74647 D12 -1.76853 0.00023 0.00000 -0.07192 -0.07165 -1.84019 D13 -1.75844 0.00013 0.00000 -0.05892 -0.05849 -1.81693 D14 0.01062 -0.00005 0.00000 -0.01987 -0.01981 -0.00919 D15 2.73103 0.00009 0.00000 -0.04409 -0.04369 2.68733 D16 1.81707 -0.00003 0.00000 -0.09088 -0.09090 1.72617 D17 -2.69706 -0.00021 0.00000 -0.05183 -0.05222 -2.74928 D18 0.02335 -0.00007 0.00000 -0.07604 -0.07610 -0.05275 D19 -1.03010 -0.00005 0.00000 -0.01475 -0.01402 -1.04412 D20 1.93275 -0.00015 0.00000 -0.01118 -0.01073 1.92202 D21 -2.96672 0.00013 0.00000 0.01002 0.01046 -2.95627 D22 -0.00387 0.00003 0.00000 0.01359 0.01375 0.00987 D23 0.59774 -0.00013 0.00000 -0.01887 -0.01880 0.57895 D24 -2.72259 -0.00023 0.00000 -0.01531 -0.01550 -2.73810 D25 -0.00212 0.00010 0.00000 0.00463 0.00470 0.00258 D26 2.96189 0.00004 0.00000 -0.00154 -0.00171 2.96018 D27 -2.96792 0.00018 0.00000 0.00063 0.00096 -2.96696 D28 -0.00391 0.00013 0.00000 -0.00554 -0.00545 -0.00936 D29 1.03540 0.00008 0.00000 0.00525 0.00490 1.04030 D30 2.96643 -0.00009 0.00000 -0.00851 -0.00877 2.95767 D31 -0.58233 0.00016 0.00000 -0.03671 -0.03685 -0.61918 D32 -1.92530 0.00015 0.00000 0.01088 0.01076 -1.91455 D33 0.00574 -0.00002 0.00000 -0.00288 -0.00291 0.00282 D34 2.74016 0.00023 0.00000 -0.03108 -0.03100 2.70916 D35 -0.92314 -0.00002 0.00000 0.06581 0.06571 -0.85743 D36 -3.06507 0.00000 0.00000 0.05838 0.05824 -3.00683 D37 1.22516 -0.00002 0.00000 0.05423 0.05414 1.27931 D38 -3.10082 -0.00009 0.00000 0.07484 0.07483 -3.02599 D39 1.04043 -0.00007 0.00000 0.06741 0.06737 1.10780 D40 -0.95252 -0.00009 0.00000 0.06326 0.06327 -0.88925 D41 1.20419 0.00000 0.00000 0.07518 0.07540 1.27959 D42 -0.93774 0.00002 0.00000 0.06775 0.06793 -0.86981 D43 -2.93069 0.00000 0.00000 0.06360 0.06383 -2.86686 Item Value Threshold Converged? Maximum Force 0.002645 0.000450 NO RMS Force 0.000359 0.000300 NO Maximum Displacement 0.144594 0.001800 NO RMS Displacement 0.042067 0.001200 NO Predicted change in Energy=-1.291579D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.719408 -1.669756 -0.316304 2 6 0 -1.409079 0.233919 0.334656 3 6 0 -0.617574 1.037079 -0.456620 4 6 0 0.788562 0.965912 -0.362098 5 6 0 1.393644 0.085639 0.525135 6 6 0 0.652586 -1.753016 -0.163078 7 1 0 -1.393381 -2.122748 0.399524 8 1 0 -2.472924 0.155108 0.153450 9 1 0 -1.055319 1.612412 -1.272158 10 1 0 2.460728 -0.091533 0.478399 11 1 0 1.081445 -2.269651 0.686853 12 1 0 0.965334 -0.140307 1.495761 13 1 0 1.387181 1.481033 -1.112515 14 1 0 1.304819 -1.691968 -1.025717 15 1 0 -1.161848 -1.494314 -1.288870 16 1 0 -1.121651 -0.056618 1.339676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.126823 0.000000 3 C 2.712382 1.377558 0.000000 4 C 3.036909 2.418865 1.411105 0.000000 5 C 2.873051 2.813099 2.431888 1.388592 0.000000 6 C 1.383031 2.906219 3.079627 2.729591 2.098441 7 H 1.082521 2.357611 3.364427 3.857560 3.558126 8 H 2.574027 1.082042 2.142985 3.400072 3.885013 9 H 3.434985 2.146448 1.089830 2.155474 3.399811 10 H 3.638077 3.886127 3.409394 2.149596 1.082701 11 H 2.146921 3.548889 3.889557 3.413934 2.381388 12 H 2.908805 2.669465 2.775540 2.169472 1.084719 13 H 3.872872 3.386542 2.155536 1.089412 2.151525 14 H 2.145053 3.595121 3.386320 2.787694 2.360703 15 H 1.082782 2.384062 2.719711 3.273487 3.509616 16 H 2.346548 1.084939 2.162625 2.755090 2.647721 6 7 8 9 10 6 C 0.000000 7 H 2.153881 0.000000 8 H 3.675587 2.532704 0.000000 9 H 3.933586 4.106120 2.483082 0.000000 10 H 2.537991 4.357317 4.950489 4.281409 0.000000 11 H 1.083150 2.495777 4.335610 4.844986 2.586517 12 H 2.334606 3.270373 3.702794 3.849212 1.809311 13 H 3.449657 4.796355 4.273308 2.451235 2.481224 14 H 1.083181 3.081747 4.367318 4.068158 2.481912 15 H 2.150931 1.816374 2.553390 3.108597 4.267797 16 H 2.878185 2.286179 1.810497 3.100280 3.684624 11 12 13 14 15 11 H 0.000000 12 H 2.280771 0.000000 13 H 4.171190 3.099968 0.000000 14 H 1.821128 2.980059 3.175257 0.000000 15 H 3.088202 3.756648 3.921905 2.488526 0.000000 16 H 3.190192 2.094486 3.830385 3.762607 2.996305 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 -1.332188 0.882811 -0.280407 2 6 0 0.584368 1.337326 0.521845 3 6 0 1.356491 0.525015 -0.279180 4 6 0 1.147468 -0.870480 -0.290202 5 6 0 0.161223 -1.443693 0.501591 6 6 0 -1.553619 -0.481490 -0.231169 7 1 0 -1.762803 1.549019 0.456201 8 1 0 0.617441 2.413439 0.413672 9 1 0 2.019556 0.957278 -1.028329 10 1 0 -0.112500 -2.482732 0.368499 11 1 0 -2.159636 -0.912982 0.556088 12 1 0 -0.082600 -1.060642 1.486700 13 1 0 1.649044 -1.465674 -1.052425 14 1 0 -1.501386 -1.077848 -1.133893 15 1 0 -1.056379 1.369459 -1.207511 16 1 0 0.206806 1.013753 1.486126 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4103565 3.8540985 2.4562307 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 144.0196808056 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise1\product_minimisedTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995342 0.001061 0.001003 0.096391 Ang= 11.06 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) = 0.113084290701 A.U. after 15 cycles NFock= 14 Conv=0.31D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001509956 0.001629448 0.001414996 2 6 -0.002551822 -0.003175253 -0.000151733 3 6 0.004592970 0.001538431 0.000087019 4 6 0.001337515 -0.004302802 0.003960216 5 6 -0.001598364 0.002573458 -0.005129244 6 6 -0.000936990 0.002295985 -0.000035588 7 1 0.000486003 -0.000636784 0.000049775 8 1 -0.000342846 0.000314113 0.000512846 9 1 0.000042678 -0.000305941 0.000085648 10 1 0.000018457 0.000575645 0.000345581 11 1 0.000283792 0.000167491 -0.000177692 12 1 -0.000899903 0.000195346 -0.000569622 13 1 -0.000111764 -0.000302752 0.000333918 14 1 0.000368613 -0.000034117 -0.000071278 15 1 0.000475639 -0.000854646 -0.000465449 16 1 0.000345979 0.000322377 -0.000189395 ------------------------------------------------------------------- Cartesian Forces: Max 0.005129244 RMS 0.001642078 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006892223 RMS 0.000934902 Search for a saddle point. Step number 43 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 39 40 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 --- -0.04934 0.00140 0.00319 0.00959 0.01609 Eigenvalues --- 0.01959 0.01999 0.02618 0.02714 0.02867 Eigenvalues --- 0.03031 0.03431 0.03639 0.03813 0.04310 Eigenvalues --- 0.04974 0.05221 0.05790 0.05836 0.06638 Eigenvalues --- 0.06863 0.07683 0.08917 0.10412 0.10482 Eigenvalues --- 0.11286 0.11798 0.12538 0.23942 0.23992 Eigenvalues --- 0.24121 0.24165 0.25272 0.25595 0.25769 Eigenvalues --- 0.26477 0.26914 0.27403 0.42648 0.44564 Eigenvalues --- 0.47261 0.72373 Eigenvectors required to have negative eigenvalues: R12 R1 D31 D17 D34 1 -0.55860 -0.55541 -0.27062 0.19498 -0.18128 D24 R2 D12 A23 D15 1 0.12600 0.11851 -0.11465 0.11173 -0.10955 RFO step: Lambda0=3.223395424D-05 Lambda=-4.44045696D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01996547 RMS(Int)= 0.00022798 Iteration 2 RMS(Cart)= 0.00027187 RMS(Int)= 0.00009036 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00009036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.01911 -0.00128 0.00000 -0.01368 -0.01373 4.00538 R2 2.61355 -0.00028 0.00000 -0.00324 -0.00325 2.61030 R3 2.04567 0.00000 0.00000 0.00036 0.00036 2.04603 R4 2.04616 0.00009 0.00000 0.00082 0.00082 2.04698 R5 2.60321 0.00249 0.00000 0.00436 0.00441 2.60761 R6 2.04476 0.00023 0.00000 -0.00053 -0.00053 2.04424 R7 2.05024 -0.00017 0.00000 0.00061 0.00061 2.05084 R8 2.66660 -0.00146 0.00000 -0.00001 0.00000 2.66661 R9 2.05948 -0.00024 0.00000 -0.00015 -0.00015 2.05933 R10 2.62406 -0.00689 0.00000 -0.01867 -0.01871 2.60535 R11 2.05869 -0.00043 0.00000 0.00081 0.00081 2.05950 R12 3.96548 -0.00136 0.00000 0.02355 0.02360 3.98908 R13 2.04601 -0.00009 0.00000 -0.00064 -0.00064 2.04537 R14 2.04982 -0.00020 0.00000 0.00144 0.00144 2.05126 R15 2.04686 -0.00011 0.00000 0.00021 0.00021 2.04707 R16 2.04692 0.00028 0.00000 0.00058 0.00058 2.04749 A1 1.91948 -0.00119 0.00000 -0.00407 -0.00437 1.91511 A2 1.54106 0.00044 0.00000 0.01568 0.01589 1.55695 A3 1.56818 0.00142 0.00000 0.00783 0.00790 1.57608 A4 2.11668 0.00027 0.00000 -0.00511 -0.00519 2.11149 A5 2.11136 -0.00076 0.00000 -0.00562 -0.00556 2.10580 A6 1.99035 0.00030 0.00000 0.00407 0.00392 1.99427 A7 1.73122 -0.00077 0.00000 0.00956 0.00935 1.74057 A8 1.77457 0.00042 0.00000 0.00820 0.00831 1.78288 A9 1.52871 0.00048 0.00000 -0.00599 -0.00597 1.52274 A10 2.10735 0.00094 0.00000 0.00441 0.00425 2.11161 A11 2.13650 -0.00100 0.00000 -0.01149 -0.01142 2.12508 A12 1.97806 -0.00002 0.00000 0.00204 0.00203 1.98009 A13 2.09979 0.00048 0.00000 0.00930 0.00939 2.10918 A14 2.10231 -0.00037 0.00000 -0.00648 -0.00652 2.09579 A15 2.06803 -0.00011 0.00000 -0.00329 -0.00335 2.06469 A16 2.10481 0.00064 0.00000 0.00466 0.00466 2.10946 A17 2.06868 -0.00015 0.00000 -0.00461 -0.00462 2.06405 A18 2.09489 -0.00045 0.00000 0.00077 0.00076 2.09565 A19 1.76401 0.00016 0.00000 -0.01409 -0.01418 1.74983 A20 2.10090 -0.00018 0.00000 0.00743 0.00748 2.10838 A21 2.13143 -0.00029 0.00000 -0.00543 -0.00568 2.12576 A22 1.76248 0.00051 0.00000 0.01702 0.01710 1.77958 A23 1.54231 -0.00038 0.00000 -0.01627 -0.01640 1.52590 A24 1.97545 0.00035 0.00000 0.00344 0.00353 1.97898 A25 1.91125 0.00116 0.00000 0.01228 0.01203 1.92328 A26 2.10415 -0.00025 0.00000 0.00233 0.00240 2.10656 A27 2.10101 0.00033 0.00000 0.00789 0.00785 2.10886 A28 1.59155 -0.00029 0.00000 -0.02363 -0.02358 1.56797 A29 1.56996 -0.00084 0.00000 -0.00103 -0.00098 1.56898 A30 1.99697 -0.00015 0.00000 -0.00601 -0.00611 1.99086 D1 0.96822 -0.00125 0.00000 -0.04494 -0.04487 0.92335 D2 3.13607 -0.00037 0.00000 -0.03401 -0.03392 3.10215 D3 -1.16903 -0.00027 0.00000 -0.03281 -0.03275 -1.20178 D4 3.11165 -0.00101 0.00000 -0.04480 -0.04479 3.06686 D5 -1.00369 -0.00013 0.00000 -0.03387 -0.03384 -1.03753 D6 0.97440 -0.00003 0.00000 -0.03267 -0.03268 0.94172 D7 -1.18090 -0.00076 0.00000 -0.04125 -0.04118 -1.22208 D8 0.98695 0.00012 0.00000 -0.03031 -0.03024 0.95671 D9 2.96503 0.00022 0.00000 -0.02911 -0.02907 2.93596 D10 -0.06126 -0.00060 0.00000 0.03848 0.03861 -0.02265 D11 1.74647 -0.00030 0.00000 0.01823 0.01824 1.76472 D12 -1.84019 -0.00049 0.00000 0.02767 0.02772 -1.81247 D13 -1.81693 -0.00048 0.00000 0.02388 0.02402 -1.79291 D14 -0.00919 -0.00018 0.00000 0.00363 0.00366 -0.00554 D15 2.68733 -0.00037 0.00000 0.01308 0.01313 2.70046 D16 1.72617 0.00000 0.00000 0.04276 0.04281 1.76899 D17 -2.74928 0.00030 0.00000 0.02251 0.02245 -2.72683 D18 -0.05275 0.00011 0.00000 0.03195 0.03192 -0.02083 D19 -1.04412 -0.00008 0.00000 0.00536 0.00558 -1.03854 D20 1.92202 -0.00007 0.00000 0.00194 0.00208 1.92410 D21 -2.95627 -0.00042 0.00000 -0.01296 -0.01285 -2.96912 D22 0.00987 -0.00041 0.00000 -0.01638 -0.01635 -0.00647 D23 0.57895 -0.00019 0.00000 0.00208 0.00212 0.58106 D24 -2.73810 -0.00018 0.00000 -0.00134 -0.00138 -2.73948 D25 0.00258 -0.00029 0.00000 -0.00340 -0.00338 -0.00080 D26 2.96018 -0.00010 0.00000 0.00165 0.00160 2.96178 D27 -2.96696 -0.00027 0.00000 0.00030 0.00040 -2.96656 D28 -0.00936 -0.00008 0.00000 0.00536 0.00539 -0.00398 D29 1.04030 -0.00019 0.00000 -0.00573 -0.00579 1.03451 D30 2.95767 0.00047 0.00000 0.00859 0.00854 2.96620 D31 -0.61918 0.00024 0.00000 0.02440 0.02433 -0.59485 D32 -1.91455 -0.00041 0.00000 -0.01031 -0.01031 -1.92485 D33 0.00282 0.00025 0.00000 0.00402 0.00402 0.00684 D34 2.70916 0.00002 0.00000 0.01983 0.01981 2.72897 D35 -0.85743 -0.00022 0.00000 -0.02791 -0.02803 -0.88546 D36 -3.00683 -0.00012 0.00000 -0.02328 -0.02331 -3.03014 D37 1.27931 0.00004 0.00000 -0.01704 -0.01713 1.26217 D38 -3.02599 -0.00028 0.00000 -0.03705 -0.03710 -3.06309 D39 1.10780 -0.00018 0.00000 -0.03242 -0.03239 1.07541 D40 -0.88925 -0.00001 0.00000 -0.02618 -0.02621 -0.91546 D41 1.27959 -0.00058 0.00000 -0.03822 -0.03815 1.24144 D42 -0.86981 -0.00048 0.00000 -0.03359 -0.03344 -0.90325 D43 -2.86686 -0.00032 0.00000 -0.02735 -0.02726 -2.89411 Item Value Threshold Converged? Maximum Force 0.006892 0.000450 NO RMS Force 0.000935 0.000300 NO Maximum Displacement 0.066066 0.001800 NO RMS Displacement 0.019951 0.001200 NO Predicted change in Energy=-2.127460D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.731680 -1.676816 -0.303500 2 6 0 -1.413006 0.230167 0.322375 3 6 0 -0.605253 1.033457 -0.456313 4 6 0 0.800292 0.963848 -0.352285 5 6 0 1.401846 0.092303 0.530514 6 6 0 0.642296 -1.745078 -0.178804 7 1 0 -1.381432 -2.133767 0.432220 8 1 0 -2.476781 0.163894 0.137440 9 1 0 -1.034730 1.609026 -1.275964 10 1 0 2.470049 -0.079285 0.498786 11 1 0 1.096598 -2.254175 0.662556 12 1 0 0.954954 -0.149254 1.489787 13 1 0 1.399427 1.485584 -1.098331 14 1 0 1.283168 -1.671676 -1.049343 15 1 0 -1.191573 -1.529275 -1.273083 16 1 0 -1.131058 -0.057763 1.330040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.119555 0.000000 3 C 2.717521 1.379890 0.000000 4 C 3.053265 2.427373 1.411107 0.000000 5 C 2.894356 2.825901 2.426529 1.378692 0.000000 6 C 1.381311 2.894312 3.058374 2.719070 2.110928 7 H 1.082712 2.366695 3.379830 3.869184 3.565345 8 H 2.574494 1.081763 2.147394 3.408660 3.899151 9 H 3.440100 2.144536 1.089752 2.153310 3.391271 10 H 3.666994 3.899359 3.407035 2.144886 1.082362 11 H 2.146907 3.547646 3.867388 3.387236 2.369930 12 H 2.897251 2.667216 2.760499 2.157810 1.085480 13 H 3.895401 3.391792 2.152985 1.089842 2.143449 14 H 2.148470 3.573230 3.351949 2.768582 2.371003 15 H 1.083217 2.385405 2.752904 3.321303 3.550816 16 H 2.334372 1.085259 2.158308 2.757539 2.660332 6 7 8 9 10 6 C 0.000000 7 H 2.149397 0.000000 8 H 3.670535 2.562407 0.000000 9 H 3.907198 4.128752 2.483068 0.000000 10 H 2.564114 4.365689 4.965968 4.275934 0.000000 11 H 1.083262 2.491624 4.346475 4.819205 2.577467 12 H 2.329938 3.242752 3.701852 3.834028 1.811765 13 H 3.443248 4.814090 4.277731 2.443750 2.479078 14 H 1.083486 3.083610 4.349137 4.023309 2.518154 15 H 2.146413 1.819207 2.551109 3.142219 4.318503 16 H 2.875488 2.275645 1.811739 3.094952 3.695865 11 12 13 14 15 11 H 0.000000 12 H 2.266069 0.000000 13 H 4.144662 3.093316 0.000000 14 H 1.817886 2.978704 3.159779 0.000000 15 H 3.083488 3.761048 3.979094 2.488911 0.000000 16 H 3.198783 2.094119 3.831744 3.754287 2.990862 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 -1.444666 0.713314 -0.262812 2 6 0 0.402536 1.406580 0.511615 3 6 0 1.272661 0.686569 -0.281204 4 6 0 1.248862 -0.724332 -0.285309 5 6 0 0.356423 -1.418932 0.503281 6 6 0 -1.469301 -0.667648 -0.243927 7 1 0 -1.961235 1.290322 0.493815 8 1 0 0.307156 2.478609 0.402676 9 1 0 1.872752 1.195319 -1.035275 10 1 0 0.225446 -2.486650 0.383564 11 1 0 -2.003239 -1.200633 0.533437 12 1 0 0.050949 -1.054069 1.478898 13 1 0 1.828778 -1.248016 -1.045050 14 1 0 -1.329092 -1.237996 -1.154414 15 1 0 -1.265349 1.249892 -1.186549 16 1 0 0.074742 1.039915 1.479032 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3954048 3.8657409 2.4514425 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 144.0192659684 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise1\product_minimisedTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997904 -0.000629 -0.000798 -0.064697 Ang= -7.42 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) = 0.112880323172 A.U. after 14 cycles NFock= 13 Conv=0.64D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000107675 0.000330792 -0.000014824 2 6 0.000703381 0.000284815 -0.000361071 3 6 -0.000551963 -0.000017409 0.000385688 4 6 -0.000482764 0.000660621 -0.000846269 5 6 0.000534670 -0.000384645 0.000917894 6 6 0.000350545 -0.000821012 -0.000005012 7 1 0.000018039 -0.000009577 -0.000024820 8 1 0.000022515 0.000006124 0.000019955 9 1 0.000014782 -0.000096868 -0.000110172 10 1 -0.000032422 -0.000032769 0.000206751 11 1 0.000079410 0.000041061 -0.000041089 12 1 -0.000129878 -0.000132934 -0.000039835 13 1 -0.000025251 -0.000045159 -0.000132946 14 1 -0.000258269 0.000264558 -0.000048691 15 1 -0.000079329 -0.000021161 0.000034961 16 1 -0.000055792 -0.000026438 0.000059481 ------------------------------------------------------------------- Cartesian Forces: Max 0.000917894 RMS 0.000323693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001193933 RMS 0.000167961 Search for a saddle point. Step number 44 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 39 40 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 --- -0.04614 -0.00118 0.00628 0.00970 0.01616 Eigenvalues --- 0.01963 0.02000 0.02619 0.02694 0.02875 Eigenvalues --- 0.03004 0.03449 0.03644 0.03905 0.04415 Eigenvalues --- 0.04977 0.05277 0.05791 0.05806 0.06625 Eigenvalues --- 0.06860 0.07691 0.09063 0.10432 0.10470 Eigenvalues --- 0.11255 0.11828 0.12547 0.23942 0.23992 Eigenvalues --- 0.24121 0.24181 0.25273 0.25609 0.25795 Eigenvalues --- 0.26480 0.26917 0.27407 0.43395 0.44681 Eigenvalues --- 0.47270 0.72316 Eigenvectors required to have negative eigenvalues: R1 R12 D31 D17 D34 1 -0.58882 -0.52562 -0.26668 0.19506 -0.17706 D24 R2 D23 D15 A23 1 0.13530 0.12384 0.11374 -0.10901 0.10803 RFO step: Lambda0=7.904173480D-07 Lambda=-1.23321710D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08027288 RMS(Int)= 0.00371171 Iteration 2 RMS(Cart)= 0.00469247 RMS(Int)= 0.00113768 Iteration 3 RMS(Cart)= 0.00000469 RMS(Int)= 0.00113767 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00113767 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.00538 -0.00001 0.00000 -0.05513 -0.05555 3.94983 R2 2.61030 0.00014 0.00000 0.00783 0.00663 2.61693 R3 2.04603 -0.00002 0.00000 0.00328 0.00328 2.04931 R4 2.04698 0.00000 0.00000 -0.00107 -0.00107 2.04591 R5 2.60761 -0.00057 0.00000 -0.00841 -0.00778 2.59984 R6 2.04424 -0.00003 0.00000 0.00427 0.00427 2.04850 R7 2.05084 0.00005 0.00000 0.00108 0.00108 2.05192 R8 2.66661 -0.00008 0.00000 -0.00307 -0.00187 2.66473 R9 2.05933 0.00003 0.00000 0.00104 0.00104 2.06037 R10 2.60535 0.00119 0.00000 0.02649 0.02708 2.63243 R11 2.05950 0.00006 0.00000 -0.00061 -0.00061 2.05889 R12 3.98908 0.00020 0.00000 0.02352 0.02312 4.01220 R13 2.04537 -0.00003 0.00000 -0.00306 -0.00306 2.04231 R14 2.05126 0.00005 0.00000 -0.00104 -0.00104 2.05022 R15 2.04707 -0.00002 0.00000 -0.00228 -0.00228 2.04479 R16 2.04749 -0.00010 0.00000 -0.00259 -0.00259 2.04490 A1 1.91511 0.00015 0.00000 0.03292 0.02768 1.94278 A2 1.55695 0.00006 0.00000 0.01963 0.02194 1.57890 A3 1.57608 -0.00019 0.00000 -0.03294 -0.03058 1.54551 A4 2.11149 -0.00013 0.00000 -0.02185 -0.02143 2.09006 A5 2.10580 0.00014 0.00000 0.01564 0.01558 2.12138 A6 1.99427 -0.00002 0.00000 -0.00269 -0.00277 1.99150 A7 1.74057 0.00018 0.00000 0.04042 0.03839 1.77896 A8 1.78288 -0.00010 0.00000 -0.01598 -0.01478 1.76810 A9 1.52274 -0.00002 0.00000 0.00525 0.00511 1.52785 A10 2.11161 -0.00013 0.00000 -0.02111 -0.02016 2.09145 A11 2.12508 0.00013 0.00000 0.01954 0.01844 2.14352 A12 1.98009 -0.00002 0.00000 -0.00980 -0.00992 1.97016 A13 2.10918 -0.00008 0.00000 -0.00501 -0.00648 2.10270 A14 2.09579 0.00005 0.00000 0.00383 0.00458 2.10038 A15 2.06469 0.00002 0.00000 0.00147 0.00215 2.06683 A16 2.10946 -0.00011 0.00000 -0.00400 -0.00555 2.10391 A17 2.06405 0.00002 0.00000 0.00458 0.00530 2.06935 A18 2.09565 0.00009 0.00000 -0.00244 -0.00173 2.09393 A19 1.74983 -0.00009 0.00000 -0.01593 -0.01811 1.73172 A20 2.10838 0.00006 0.00000 -0.00170 -0.00080 2.10757 A21 2.12576 0.00003 0.00000 0.00291 0.00234 2.12809 A22 1.77958 -0.00002 0.00000 0.00146 0.00238 1.78197 A23 1.52590 0.00000 0.00000 0.00666 0.00735 1.53325 A24 1.97898 -0.00005 0.00000 0.00264 0.00249 1.98147 A25 1.92328 -0.00025 0.00000 -0.03328 -0.03840 1.88488 A26 2.10656 0.00009 0.00000 0.00732 0.00768 2.11424 A27 2.10886 -0.00010 0.00000 -0.01812 -0.01795 2.09091 A28 1.56797 0.00000 0.00000 -0.01474 -0.01252 1.55545 A29 1.56898 0.00015 0.00000 0.04207 0.04393 1.61291 A30 1.99086 0.00006 0.00000 0.01562 0.01550 2.00636 D1 0.92335 0.00020 0.00000 -0.13665 -0.13795 0.78541 D2 3.10215 0.00010 0.00000 -0.14984 -0.15070 2.95145 D3 -1.20178 0.00007 0.00000 -0.15940 -0.16037 -1.36215 D4 3.06686 0.00012 0.00000 -0.14506 -0.14514 2.92172 D5 -1.03753 0.00002 0.00000 -0.15825 -0.15789 -1.19542 D6 0.94172 -0.00001 0.00000 -0.16781 -0.16756 0.77416 D7 -1.22208 0.00010 0.00000 -0.14734 -0.14795 -1.37003 D8 0.95671 -0.00001 0.00000 -0.16053 -0.16070 0.79601 D9 2.93596 -0.00004 0.00000 -0.17009 -0.17037 2.76559 D10 -0.02265 0.00017 0.00000 0.16754 0.16705 0.14440 D11 1.76472 0.00004 0.00000 0.12964 0.12881 1.89353 D12 -1.81247 0.00020 0.00000 0.14637 0.14674 -1.66573 D13 -1.79291 0.00005 0.00000 0.13082 0.13133 -1.66158 D14 -0.00554 -0.00007 0.00000 0.09292 0.09309 0.08755 D15 2.70046 0.00008 0.00000 0.10965 0.11102 2.81148 D16 1.76899 0.00010 0.00000 0.15632 0.15540 1.92439 D17 -2.72683 -0.00003 0.00000 0.11841 0.11716 -2.60967 D18 -0.02083 0.00013 0.00000 0.13515 0.13509 0.11426 D19 -1.03854 -0.00006 0.00000 0.01712 0.01748 -1.02106 D20 1.92410 -0.00010 0.00000 0.01918 0.01934 1.94344 D21 -2.96912 -0.00001 0.00000 0.01696 0.01746 -2.95166 D22 -0.00647 -0.00006 0.00000 0.01902 0.01932 0.01284 D23 0.58106 0.00005 0.00000 0.05271 0.05275 0.63382 D24 -2.73948 0.00001 0.00000 0.05477 0.05461 -2.68487 D25 -0.00080 0.00001 0.00000 0.01949 0.01964 0.01884 D26 2.96178 0.00002 0.00000 0.00750 0.00737 2.96915 D27 -2.96656 0.00005 0.00000 0.01721 0.01755 -2.94900 D28 -0.00398 0.00006 0.00000 0.00522 0.00528 0.00130 D29 1.03451 0.00011 0.00000 0.00834 0.00784 1.04234 D30 2.96620 0.00005 0.00000 -0.00180 -0.00222 2.96399 D31 -0.59485 0.00016 0.00000 0.00979 0.01002 -0.58484 D32 -1.92485 0.00010 0.00000 0.01984 0.01958 -1.90527 D33 0.00684 0.00005 0.00000 0.00970 0.00953 0.01637 D34 2.72897 0.00015 0.00000 0.02129 0.02176 2.75073 D35 -0.88546 -0.00002 0.00000 -0.13658 -0.13497 -1.02043 D36 -3.03014 -0.00006 0.00000 -0.13034 -0.13005 3.12299 D37 1.26217 -0.00012 0.00000 -0.14584 -0.14529 1.11688 D38 -3.06309 -0.00005 0.00000 -0.12917 -0.12812 3.09197 D39 1.07541 -0.00008 0.00000 -0.12292 -0.12320 0.95221 D40 -0.91546 -0.00014 0.00000 -0.13843 -0.13844 -1.05390 D41 1.24144 0.00000 0.00000 -0.13334 -0.13236 1.10908 D42 -0.90325 -0.00004 0.00000 -0.12709 -0.12743 -1.03068 D43 -2.89411 -0.00010 0.00000 -0.14260 -0.14268 -3.03679 Item Value Threshold Converged? Maximum Force 0.001194 0.000450 NO RMS Force 0.000168 0.000300 YES Maximum Displacement 0.287827 0.001800 NO RMS Displacement 0.080143 0.001200 NO Predicted change in Energy=-5.270577D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.730705 -1.678393 -0.239635 2 6 0 -1.407661 0.230871 0.275355 3 6 0 -0.587229 1.036718 -0.479797 4 6 0 0.813293 0.974060 -0.328015 5 6 0 1.388544 0.080028 0.572153 6 6 0 0.652775 -1.739295 -0.238117 7 1 0 -1.289208 -2.108340 0.584531 8 1 0 -2.461410 0.155413 0.032416 9 1 0 -0.993690 1.609160 -1.313977 10 1 0 2.455907 -0.089431 0.576996 11 1 0 1.188219 -2.279293 0.531655 12 1 0 0.903382 -0.186819 1.505152 13 1 0 1.439380 1.500170 -1.047929 14 1 0 1.198173 -1.601343 -1.162501 15 1 0 -1.293184 -1.599253 -1.161312 16 1 0 -1.193470 -0.023061 1.309117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.090161 0.000000 3 C 2.729486 1.375774 0.000000 4 C 3.070383 2.418475 1.410115 0.000000 5 C 2.870934 2.815955 2.434241 1.393021 0.000000 6 C 1.384821 2.896653 3.049961 2.719585 2.123165 7 H 1.084449 2.362526 3.393665 3.841151 3.458246 8 H 2.536178 1.084021 2.133452 3.394668 3.888334 9 H 3.468627 2.144068 1.090301 2.154219 3.401583 10 H 3.653243 3.888539 3.412580 2.155978 1.080743 11 H 2.153657 3.620111 3.895019 3.385839 2.368157 12 H 2.817679 2.650997 2.767488 2.171695 1.084932 13 H 3.932667 3.386420 2.155158 1.089520 2.155006 14 H 2.139670 3.494969 3.257777 2.734447 2.423278 15 H 1.082651 2.329478 2.812681 3.428348 3.607845 16 H 2.313636 1.085828 2.165842 2.775167 2.687106 6 7 8 9 10 6 C 0.000000 7 H 2.141084 0.000000 8 H 3.655305 2.608346 0.000000 9 H 3.883358 4.184671 2.465837 0.000000 10 H 2.576382 4.254637 4.953436 4.284940 0.000000 11 H 1.082057 2.483881 4.415521 4.825676 2.530728 12 H 2.347759 3.057326 3.688889 3.843424 1.811434 13 H 3.430550 4.809518 4.265171 2.449998 2.490089 14 H 1.082116 3.081596 4.231615 3.890313 2.625571 15 H 2.158393 1.818558 2.422517 3.225975 4.399655 16 H 2.957704 2.209657 1.808173 3.095913 3.722682 11 12 13 14 15 11 H 0.000000 12 H 2.325355 0.000000 13 H 4.103962 3.106678 0.000000 14 H 1.824795 3.033835 3.112987 0.000000 15 H 3.079927 3.732278 4.133544 2.491359 0.000000 16 H 3.371569 2.112354 3.848091 3.784155 2.932122 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 -1.462879 0.684924 -0.198467 2 6 0 0.376103 1.411903 0.478601 3 6 0 1.264863 0.701288 -0.294630 4 6 0 1.272373 -0.708450 -0.262901 5 6 0 0.365757 -1.403483 0.534272 6 6 0 -1.446684 -0.694912 -0.314735 7 1 0 -1.965882 1.148195 0.643197 8 1 0 0.254963 2.477343 0.319656 9 1 0 1.856764 1.206311 -1.058411 10 1 0 0.255944 -2.474600 0.441249 11 1 0 -1.995679 -1.321110 0.376153 12 1 0 0.023749 -1.014176 1.487450 13 1 0 1.869551 -1.242980 -1.000946 14 1 0 -1.230293 -1.151472 -1.271659 15 1 0 -1.366928 1.327497 -1.064509 16 1 0 0.080610 1.097376 1.474984 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4111743 3.8574290 2.4542141 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 144.0124363090 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise1\product_minimisedTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999957 -0.001333 0.001951 -0.008964 Ang= -1.06 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) = 0.113593409677 A.U. after 15 cycles NFock= 14 Conv=0.60D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002572977 0.001241634 0.002184999 2 6 -0.006740712 -0.006597441 0.003235002 3 6 0.009547422 0.003855580 -0.002539348 4 6 0.002102403 -0.007115536 0.005889804 5 6 -0.005641482 0.002566372 -0.009249420 6 6 0.000106398 0.006170420 0.001321273 7 1 -0.000498283 -0.001458711 -0.000868253 8 1 -0.000661657 0.000012936 0.000974972 9 1 0.000170515 -0.000404255 0.000042831 10 1 -0.000023523 0.000303688 -0.000155079 11 1 0.000200719 0.000621269 -0.000093211 12 1 0.000156264 0.000881493 -0.000433174 13 1 -0.000053301 -0.000039825 0.000850592 14 1 0.001447256 -0.000820757 0.000021871 15 1 0.001187892 -0.000070785 -0.000827265 16 1 0.001273065 0.000853919 -0.000355594 ------------------------------------------------------------------- Cartesian Forces: Max 0.009547422 RMS 0.003203823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011168015 RMS 0.001753054 Search for a saddle point. Step number 45 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 33 34 37 38 41 42 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 --- -0.05711 0.00129 0.00601 0.00756 0.01420 Eigenvalues --- 0.01849 0.01973 0.02549 0.02728 0.02874 Eigenvalues --- 0.03014 0.03467 0.03703 0.03902 0.04072 Eigenvalues --- 0.04983 0.05305 0.05665 0.05904 0.06648 Eigenvalues --- 0.06874 0.07752 0.09267 0.10390 0.10489 Eigenvalues --- 0.11062 0.11791 0.12546 0.23942 0.23990 Eigenvalues --- 0.24121 0.24202 0.25269 0.25636 0.25785 Eigenvalues --- 0.26469 0.26893 0.27413 0.43936 0.44846 Eigenvalues --- 0.47255 0.71963 Eigenvectors required to have negative eigenvalues: R1 R12 D31 D17 D24 1 -0.57415 -0.55378 -0.24347 0.21206 0.15272 D34 R2 A23 D16 D23 1 -0.13998 0.13274 0.12357 0.12099 0.11998 RFO step: Lambda0=2.222159333D-04 Lambda=-1.38389182D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04034600 RMS(Int)= 0.00095382 Iteration 2 RMS(Cart)= 0.00122049 RMS(Int)= 0.00028193 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00028193 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.94983 -0.00187 0.00000 0.05699 0.05689 4.00672 R2 2.61693 0.00091 0.00000 -0.00618 -0.00649 2.61044 R3 2.04931 0.00018 0.00000 -0.00296 -0.00296 2.04635 R4 2.04591 0.00008 0.00000 0.00094 0.00094 2.04685 R5 2.59984 0.00779 0.00000 0.01076 0.01092 2.61076 R6 2.04850 0.00042 0.00000 -0.00392 -0.00392 2.04459 R7 2.05192 -0.00029 0.00000 -0.00080 -0.00080 2.05112 R8 2.66473 -0.00273 0.00000 0.00327 0.00358 2.66831 R9 2.06037 -0.00031 0.00000 -0.00121 -0.00121 2.05916 R10 2.63243 -0.01117 0.00000 -0.03278 -0.03263 2.59980 R11 2.05889 -0.00061 0.00000 0.00105 0.00105 2.05994 R12 4.01220 -0.00448 0.00000 -0.01302 -0.01313 3.99907 R13 2.04231 -0.00007 0.00000 0.00328 0.00328 2.04559 R14 2.05022 -0.00066 0.00000 0.00067 0.00067 2.05090 R15 2.04479 -0.00028 0.00000 0.00052 0.00052 2.04531 R16 2.04490 0.00061 0.00000 0.00371 0.00371 2.04862 A1 1.94278 -0.00208 0.00000 -0.02263 -0.02360 1.91918 A2 1.57890 0.00052 0.00000 -0.00741 -0.00688 1.57202 A3 1.54551 0.00221 0.00000 0.01968 0.02002 1.56553 A4 2.09006 0.00092 0.00000 0.01651 0.01669 2.10676 A5 2.12138 -0.00126 0.00000 -0.01412 -0.01424 2.10714 A6 1.99150 0.00016 0.00000 0.00271 0.00268 1.99418 A7 1.77896 -0.00230 0.00000 -0.03085 -0.03127 1.74769 A8 1.76810 0.00085 0.00000 0.01756 0.01774 1.78585 A9 1.52785 0.00129 0.00000 -0.00637 -0.00667 1.52118 A10 2.09145 0.00152 0.00000 0.01680 0.01723 2.10869 A11 2.14352 -0.00147 0.00000 -0.01724 -0.01788 2.12564 A12 1.97016 0.00002 0.00000 0.00885 0.00885 1.97901 A13 2.10270 0.00076 0.00000 0.00715 0.00655 2.10925 A14 2.10038 -0.00041 0.00000 -0.00396 -0.00369 2.09669 A15 2.06683 -0.00035 0.00000 -0.00143 -0.00115 2.06568 A16 2.10391 0.00101 0.00000 0.00352 0.00294 2.10684 A17 2.06935 -0.00019 0.00000 -0.00678 -0.00647 2.06288 A18 2.09393 -0.00076 0.00000 0.00289 0.00317 2.09709 A19 1.73172 0.00042 0.00000 -0.00521 -0.00567 1.72605 A20 2.10757 -0.00053 0.00000 0.00334 0.00364 2.11121 A21 2.12809 0.00008 0.00000 0.00126 0.00104 2.12913 A22 1.78197 0.00007 0.00000 -0.00192 -0.00182 1.78014 A23 1.53325 0.00012 0.00000 0.00517 0.00544 1.53869 A24 1.98147 0.00022 0.00000 -0.00379 -0.00383 1.97764 A25 1.88488 0.00239 0.00000 0.03123 0.03021 1.91509 A26 2.11424 -0.00066 0.00000 0.00094 0.00109 2.11533 A27 2.09091 0.00100 0.00000 0.01066 0.01077 2.10168 A28 1.55545 -0.00033 0.00000 -0.00191 -0.00161 1.55384 A29 1.61291 -0.00198 0.00000 -0.03167 -0.03139 1.58152 A30 2.00636 -0.00049 0.00000 -0.01254 -0.01272 1.99363 D1 0.78541 -0.00147 0.00000 0.06177 0.06131 0.84672 D2 2.95145 -0.00036 0.00000 0.07511 0.07472 3.02617 D3 -1.36215 -0.00005 0.00000 0.08354 0.08307 -1.27908 D4 2.92172 -0.00075 0.00000 0.07071 0.07069 2.99241 D5 -1.19542 0.00036 0.00000 0.08405 0.08410 -1.11132 D6 0.77416 0.00067 0.00000 0.09247 0.09245 0.86662 D7 -1.37003 -0.00061 0.00000 0.07355 0.07344 -1.29659 D8 0.79601 0.00050 0.00000 0.08689 0.08685 0.88286 D9 2.76559 0.00081 0.00000 0.09531 0.09520 2.86080 D10 0.14440 -0.00155 0.00000 -0.07211 -0.07227 0.07213 D11 1.89353 -0.00065 0.00000 -0.05308 -0.05323 1.84030 D12 -1.66573 -0.00116 0.00000 -0.05858 -0.05858 -1.72431 D13 -1.66158 -0.00130 0.00000 -0.05615 -0.05606 -1.71764 D14 0.08755 -0.00039 0.00000 -0.03712 -0.03702 0.05053 D15 2.81148 -0.00090 0.00000 -0.04262 -0.04238 2.76910 D16 1.92439 -0.00086 0.00000 -0.07033 -0.07051 1.85388 D17 -2.60967 0.00004 0.00000 -0.05130 -0.05147 -2.66114 D18 0.11426 -0.00047 0.00000 -0.05681 -0.05682 0.05744 D19 -1.02106 -0.00010 0.00000 -0.00972 -0.01000 -1.03106 D20 1.94344 -0.00012 0.00000 0.00183 0.00162 1.94506 D21 -2.95166 -0.00022 0.00000 -0.01745 -0.01747 -2.96913 D22 0.01284 -0.00024 0.00000 -0.00591 -0.00585 0.00699 D23 0.63382 -0.00044 0.00000 -0.04259 -0.04254 0.59128 D24 -2.68487 -0.00047 0.00000 -0.03104 -0.03092 -2.71579 D25 0.01884 -0.00034 0.00000 -0.02071 -0.02064 -0.00180 D26 2.96915 -0.00006 0.00000 -0.02260 -0.02249 2.94666 D27 -2.94900 -0.00031 0.00000 -0.03176 -0.03179 -2.98079 D28 0.00130 -0.00003 0.00000 -0.03366 -0.03363 -0.03233 D29 1.04234 0.00009 0.00000 0.01595 0.01608 1.05842 D30 2.96399 0.00027 0.00000 0.01129 0.01131 2.97530 D31 -0.58484 -0.00034 0.00000 0.01282 0.01298 -0.57186 D32 -1.90527 -0.00026 0.00000 0.01892 0.01901 -1.88626 D33 0.01637 -0.00008 0.00000 0.01426 0.01424 0.03061 D34 2.75073 -0.00070 0.00000 0.01579 0.01591 2.76664 D35 -1.02043 -0.00085 0.00000 0.04424 0.04485 -0.97558 D36 3.12299 -0.00047 0.00000 0.03803 0.03825 -3.12195 D37 1.11688 0.00004 0.00000 0.05075 0.05083 1.16771 D38 3.09197 -0.00046 0.00000 0.04322 0.04363 3.13561 D39 0.95221 -0.00009 0.00000 0.03702 0.03704 0.98925 D40 -1.05390 0.00042 0.00000 0.04974 0.04962 -1.00428 D41 1.10908 -0.00072 0.00000 0.04608 0.04647 1.15555 D42 -1.03068 -0.00035 0.00000 0.03988 0.03987 -0.99081 D43 -3.03679 0.00016 0.00000 0.05260 0.05246 -2.98433 Item Value Threshold Converged? Maximum Force 0.011168 0.000450 NO RMS Force 0.001753 0.000300 NO Maximum Displacement 0.148620 0.001800 NO RMS Displacement 0.040426 0.001200 NO Predicted change in Energy=-6.624236D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.732790 -1.686075 -0.273344 2 6 0 -1.417166 0.235933 0.303752 3 6 0 -0.592151 1.029992 -0.469236 4 6 0 0.812064 0.955591 -0.341107 5 6 0 1.390668 0.090992 0.559108 6 6 0 0.646538 -1.732899 -0.214247 7 1 0 -1.335267 -2.136027 0.505885 8 1 0 -2.477817 0.174383 0.099194 9 1 0 -1.006609 1.610157 -1.293246 10 1 0 2.459099 -0.082823 0.556567 11 1 0 1.156045 -2.257733 0.583493 12 1 0 0.917470 -0.156941 1.503812 13 1 0 1.424871 1.456781 -1.090463 14 1 0 1.239020 -1.606902 -1.113313 15 1 0 -1.242701 -1.576313 -1.222635 16 1 0 -1.158160 -0.036926 1.321873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.120266 0.000000 3 C 2.726752 1.381553 0.000000 4 C 3.060975 2.429654 1.412010 0.000000 5 C 2.891370 2.823146 2.422971 1.375755 0.000000 6 C 1.381388 2.898879 3.038575 2.696566 2.116219 7 H 1.082881 2.381965 3.395107 3.858306 3.520393 8 H 2.577831 1.081948 2.147304 3.409908 3.896621 9 H 3.461261 2.146497 1.089660 2.154669 3.389103 10 H 3.667059 3.897557 3.405989 2.144026 1.082479 11 H 2.151432 3.594168 3.869569 3.361348 2.360541 12 H 2.867035 2.654245 2.753304 2.156980 1.085289 13 H 3.898812 3.392858 2.153242 1.090073 2.141877 14 H 2.144727 3.529794 3.274330 2.710160 2.388061 15 H 1.083148 2.375822 2.789919 3.377823 3.590146 16 H 2.333528 1.085407 2.160267 2.762675 2.663588 6 7 8 9 10 6 C 0.000000 7 H 2.146777 0.000000 8 H 3.673903 2.609370 0.000000 9 H 3.882417 4.168787 2.482900 0.000000 10 H 2.569490 4.314559 4.964724 4.277748 0.000000 11 H 1.082329 2.495490 4.399396 4.812463 2.535529 12 H 2.347077 3.160294 3.689268 3.827303 1.810908 13 H 3.398178 4.803640 4.276775 2.444738 2.480467 14 H 1.084081 3.086864 4.296281 3.927429 2.569029 15 H 2.147229 1.819238 2.517475 3.195985 4.370285 16 H 2.914262 2.259077 1.811378 3.094301 3.697616 11 12 13 14 15 11 H 0.000000 12 H 2.305912 0.000000 13 H 4.083138 3.097066 0.000000 14 H 1.819236 3.009173 3.069401 0.000000 15 H 3.079028 3.756922 4.041420 2.484316 0.000000 16 H 3.291312 2.087042 3.837001 3.760510 2.975127 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 -1.479427 0.662726 -0.228853 2 6 0 0.360980 1.425885 0.496418 3 6 0 1.245888 0.720389 -0.295986 4 6 0 1.265262 -0.691396 -0.279865 5 6 0 0.403574 -1.396763 0.528005 6 6 0 -1.431183 -0.716939 -0.278153 7 1 0 -2.005988 1.169438 0.570277 8 1 0 0.233937 2.492993 0.370908 9 1 0 1.832288 1.237363 -1.055086 10 1 0 0.306094 -2.470797 0.434679 11 1 0 -1.954523 -1.322636 0.450326 12 1 0 0.079906 -1.018336 1.492310 13 1 0 1.842247 -1.207342 -1.047424 14 1 0 -1.222661 -1.225813 -1.212389 15 1 0 -1.362794 1.253159 -1.129406 16 1 0 0.060932 1.068559 1.476416 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3887089 3.8715478 2.4589194 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 144.0446230371 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise1\product_minimisedTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 0.001934 -0.002730 -0.007975 Ang= 0.99 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) = 0.113021861795 A.U. after 15 cycles NFock= 14 Conv=0.24D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000887056 -0.001096669 0.000004020 2 6 0.001567708 0.002510080 -0.001216444 3 6 -0.002163828 -0.000348485 0.001936096 4 6 -0.001713814 0.001580963 -0.002370947 5 6 0.002158309 -0.001415996 0.001762729 6 6 -0.000768575 -0.000821439 -0.000493459 7 1 -0.000178699 -0.000119063 -0.000245436 8 1 0.000127262 -0.000199625 0.000010054 9 1 0.000069719 -0.000778561 -0.000413228 10 1 -0.000046433 -0.000068719 0.000128381 11 1 -0.000088321 0.000419895 0.000393908 12 1 -0.000075489 -0.000177633 0.000033288 13 1 -0.000008811 0.000640906 0.000382184 14 1 0.000042553 -0.000647576 0.000193466 15 1 -0.000048771 0.000939390 0.000257579 16 1 0.000240135 -0.000417468 -0.000362191 ------------------------------------------------------------------- Cartesian Forces: Max 0.002510080 RMS 0.000987338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003306256 RMS 0.000534192 Search for a saddle point. Step number 46 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 33 38 39 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 --- -0.05377 0.00019 0.00300 0.01155 0.01341 Eigenvalues --- 0.01905 0.01985 0.02616 0.02760 0.02892 Eigenvalues --- 0.03009 0.03500 0.03708 0.03893 0.04089 Eigenvalues --- 0.04981 0.05280 0.05612 0.05865 0.06597 Eigenvalues --- 0.06870 0.07725 0.09351 0.10407 0.10525 Eigenvalues --- 0.11068 0.11751 0.12534 0.23942 0.23992 Eigenvalues --- 0.24120 0.24203 0.25270 0.25644 0.25818 Eigenvalues --- 0.26470 0.26902 0.27420 0.44564 0.45416 Eigenvalues --- 0.47313 0.72095 Eigenvectors required to have negative eigenvalues: R1 R12 D31 D17 D34 1 -0.61172 -0.51402 -0.24749 0.20603 -0.15445 D24 D23 R2 D16 A23 1 0.15317 0.13337 0.13235 0.12711 0.10599 RFO step: Lambda0=1.912235134D-05 Lambda=-7.27717301D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08903565 RMS(Int)= 0.00568964 Iteration 2 RMS(Cart)= 0.00548751 RMS(Int)= 0.00141356 Iteration 3 RMS(Cart)= 0.00003349 RMS(Int)= 0.00141317 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00141317 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.00672 0.00051 0.00000 0.11592 0.11515 4.12187 R2 2.61044 -0.00052 0.00000 0.00367 0.00223 2.61267 R3 2.04635 -0.00003 0.00000 -0.00674 -0.00674 2.03961 R4 2.04685 -0.00011 0.00000 -0.00357 -0.00357 2.04328 R5 2.61076 -0.00261 0.00000 -0.02225 -0.02161 2.58915 R6 2.04459 -0.00012 0.00000 -0.00374 -0.00374 2.04085 R7 2.05112 -0.00018 0.00000 -0.00269 -0.00269 2.04843 R8 2.66831 0.00003 0.00000 -0.00451 -0.00305 2.66527 R9 2.05916 -0.00013 0.00000 0.00006 0.00006 2.05922 R10 2.59980 0.00331 0.00000 0.04296 0.04379 2.64359 R11 2.05994 0.00003 0.00000 -0.00658 -0.00658 2.05336 R12 3.99907 0.00078 0.00000 -0.16987 -0.17007 3.82900 R13 2.04559 -0.00004 0.00000 -0.00130 -0.00130 2.04429 R14 2.05090 0.00010 0.00000 0.00680 0.00680 2.05770 R15 2.04531 0.00005 0.00000 0.00760 0.00760 2.05291 R16 2.04862 -0.00021 0.00000 0.00112 0.00112 2.04974 A1 1.91918 0.00037 0.00000 -0.00411 -0.00949 1.90969 A2 1.57202 0.00001 0.00000 -0.07125 -0.06800 1.50401 A3 1.56553 -0.00071 0.00000 -0.02363 -0.02111 1.54442 A4 2.10676 -0.00013 0.00000 0.03268 0.03158 2.13833 A5 2.10714 0.00031 0.00000 -0.00029 -0.00160 2.10553 A6 1.99418 -0.00007 0.00000 0.00723 0.00465 1.99883 A7 1.74769 0.00091 0.00000 -0.01517 -0.01701 1.73069 A8 1.78585 -0.00041 0.00000 -0.00383 -0.00260 1.78325 A9 1.52118 -0.00070 0.00000 -0.05773 -0.05740 1.46378 A10 2.10869 -0.00029 0.00000 0.01704 0.01726 2.12594 A11 2.12564 0.00026 0.00000 0.00388 0.00173 2.12737 A12 1.97901 0.00010 0.00000 0.00846 0.00739 1.98640 A13 2.10925 0.00000 0.00000 -0.00457 -0.00523 2.10403 A14 2.09669 -0.00006 0.00000 0.00205 0.00237 2.09906 A15 2.06568 0.00002 0.00000 0.00441 0.00465 2.07033 A16 2.10684 -0.00045 0.00000 -0.01741 -0.01784 2.08900 A17 2.06288 0.00016 0.00000 0.01357 0.01372 2.07660 A18 2.09709 0.00031 0.00000 0.00164 0.00179 2.09888 A19 1.72605 0.00019 0.00000 0.08637 0.08529 1.81134 A20 2.11121 0.00033 0.00000 0.00108 0.00055 2.11176 A21 2.12913 -0.00029 0.00000 -0.03090 -0.03442 2.09471 A22 1.78014 0.00003 0.00000 -0.02405 -0.02376 1.75638 A23 1.53869 -0.00032 0.00000 0.02516 0.02685 1.56554 A24 1.97764 -0.00003 0.00000 -0.00658 -0.00755 1.97010 A25 1.91509 -0.00054 0.00000 0.00455 -0.00048 1.91460 A26 2.11533 0.00014 0.00000 -0.02391 -0.02497 2.09036 A27 2.10168 -0.00004 0.00000 -0.00531 -0.00678 2.09490 A28 1.55384 -0.00008 0.00000 0.07081 0.07337 1.62721 A29 1.58152 0.00053 0.00000 0.03883 0.04135 1.62287 A30 1.99363 -0.00005 0.00000 -0.01647 -0.02045 1.97318 D1 0.84672 0.00034 0.00000 0.13047 0.12948 0.97620 D2 3.02617 0.00023 0.00000 0.14167 0.14071 -3.11630 D3 -1.27908 0.00016 0.00000 0.13768 0.13663 -1.14245 D4 2.99241 0.00030 0.00000 0.13422 0.13416 3.12658 D5 -1.11132 0.00018 0.00000 0.14542 0.14539 -0.96593 D6 0.86662 0.00011 0.00000 0.14144 0.14131 1.00792 D7 -1.29659 0.00023 0.00000 0.14185 0.14194 -1.15466 D8 0.88286 0.00011 0.00000 0.15305 0.15317 1.03603 D9 2.86080 0.00005 0.00000 0.14906 0.14908 3.00988 D10 0.07213 0.00038 0.00000 -0.16057 -0.16046 -0.08833 D11 1.84030 -0.00003 0.00000 -0.07940 -0.08051 1.75979 D12 -1.72431 0.00010 0.00000 -0.21009 -0.20904 -1.93335 D13 -1.71764 0.00017 0.00000 -0.08389 -0.08275 -1.80039 D14 0.05053 -0.00023 0.00000 -0.00272 -0.00281 0.04772 D15 2.76910 -0.00011 0.00000 -0.13342 -0.13134 2.63777 D16 1.85388 -0.00011 0.00000 -0.19344 -0.19420 1.65967 D17 -2.66114 -0.00052 0.00000 -0.11227 -0.11426 -2.77540 D18 0.05744 -0.00039 0.00000 -0.24296 -0.24279 -0.18535 D19 -1.03106 0.00020 0.00000 0.04370 0.04436 -0.98670 D20 1.94506 -0.00011 0.00000 0.05761 0.05806 2.00312 D21 -2.96913 0.00020 0.00000 0.05202 0.05263 -2.91650 D22 0.00699 -0.00011 0.00000 0.06592 0.06633 0.07332 D23 0.59128 -0.00001 0.00000 -0.03404 -0.03427 0.55701 D24 -2.71579 -0.00032 0.00000 -0.02013 -0.02057 -2.73636 D25 -0.00180 0.00013 0.00000 -0.02312 -0.02294 -0.02473 D26 2.94666 0.00028 0.00000 -0.03570 -0.03579 2.91087 D27 -2.98079 0.00044 0.00000 -0.03659 -0.03623 -3.01702 D28 -0.03233 0.00059 0.00000 -0.04917 -0.04908 -0.08141 D29 1.05842 -0.00022 0.00000 0.01560 0.01427 1.07269 D30 2.97530 0.00008 0.00000 0.04647 0.04612 3.02141 D31 -0.57186 0.00010 0.00000 -0.06333 -0.06214 -0.63400 D32 -1.88626 -0.00035 0.00000 0.02717 0.02601 -1.86025 D33 0.03061 -0.00005 0.00000 0.05804 0.05786 0.08847 D34 2.76664 -0.00003 0.00000 -0.05176 -0.05039 2.71625 D35 -0.97558 0.00043 0.00000 0.13884 0.13916 -0.83642 D36 -3.12195 0.00043 0.00000 0.13428 0.13426 -2.98769 D37 1.16771 0.00048 0.00000 0.15099 0.15014 1.31785 D38 3.13561 0.00000 0.00000 0.11422 0.11481 -3.03277 D39 0.98925 0.00000 0.00000 0.10967 0.10990 1.09915 D40 -1.00428 0.00005 0.00000 0.12638 0.12578 -0.87849 D41 1.15555 0.00009 0.00000 0.11686 0.11845 1.27401 D42 -0.99081 0.00009 0.00000 0.11230 0.11355 -0.87726 D43 -2.98433 0.00015 0.00000 0.12901 0.12943 -2.85491 Item Value Threshold Converged? Maximum Force 0.003306 0.000450 NO RMS Force 0.000534 0.000300 NO Maximum Displacement 0.285944 0.001800 NO RMS Displacement 0.089068 0.001200 NO Predicted change in Energy=-5.874516D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.686364 -1.685047 -0.321998 2 6 0 -1.421215 0.259795 0.337709 3 6 0 -0.633645 1.066219 -0.441157 4 6 0 0.772024 0.964976 -0.385767 5 6 0 1.367015 0.053984 0.493483 6 6 0 0.682791 -1.745104 -0.139515 7 1 0 -1.384871 -2.107668 0.383978 8 1 0 -2.484451 0.170013 0.170950 9 1 0 -1.081882 1.692911 -1.211719 10 1 0 2.434410 -0.121054 0.476152 11 1 0 1.089894 -2.271123 0.719396 12 1 0 0.924003 -0.128045 1.471378 13 1 0 1.365545 1.450132 -1.155853 14 1 0 1.344847 -1.758217 -0.998601 15 1 0 -1.103682 -1.479641 -1.298099 16 1 0 -1.101303 -0.080940 1.315755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.181200 0.000000 3 C 2.754351 1.370117 0.000000 4 C 3.025489 2.414745 1.410398 0.000000 5 C 2.811691 2.800153 2.429159 1.398929 0.000000 6 C 1.382567 2.945201 3.118899 2.722708 2.026220 7 H 1.079316 2.368194 3.364335 3.832211 3.501087 8 H 2.630087 1.079971 2.145541 3.398018 3.866688 9 H 3.515486 2.137685 1.089691 2.156167 3.404541 10 H 3.580831 3.876862 3.415265 2.164692 1.081790 11 H 2.140813 3.585653 3.931326 3.434351 2.352436 12 H 2.869449 2.633567 2.740497 2.160273 1.088886 13 H 3.838619 3.378411 2.157530 1.086589 2.160912 14 H 2.142187 3.675486 3.493224 2.849469 2.347526 15 H 1.081258 2.408803 2.727029 3.213530 3.415570 16 H 2.329715 1.083983 2.149748 2.738333 2.605174 6 7 8 9 10 6 C 0.000000 7 H 2.163498 0.000000 8 H 3.714227 2.538166 0.000000 9 H 4.010442 4.133093 2.489617 0.000000 10 H 2.466730 4.306047 4.936908 4.301592 0.000000 11 H 1.086351 2.502736 4.363013 4.915220 2.547487 12 H 2.295221 3.229899 3.660261 3.812935 1.808826 13 H 3.421788 4.753294 4.268674 2.460074 2.504903 14 H 1.084675 3.079773 4.444035 4.224302 2.458119 15 H 2.145757 1.817380 2.604992 3.173803 4.184713 16 H 2.840818 2.248611 1.812913 3.087888 3.634254 11 12 13 14 15 11 H 0.000000 12 H 2.277231 0.000000 13 H 4.176156 3.096440 0.000000 14 H 1.810964 2.989209 3.212267 0.000000 15 H 3.083587 3.688946 3.834173 2.482458 0.000000 16 H 3.154979 2.031822 3.812920 3.762068 2.964558 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 -1.145413 1.108551 -0.306339 2 6 0 0.875987 1.198558 0.508199 3 6 0 1.465386 0.231996 -0.263543 4 6 0 0.945009 -1.078577 -0.292355 5 6 0 -0.164341 -1.401140 0.496503 6 6 0 -1.625059 -0.184104 -0.203994 7 1 0 -1.390868 1.876952 0.410761 8 1 0 1.120508 2.244441 0.395600 9 1 0 2.252376 0.496768 -0.969211 10 1 0 -0.648507 -2.364621 0.409564 11 1 0 -2.310483 -0.443161 0.598029 12 1 0 -0.277252 -0.958270 1.484830 13 1 0 1.286056 -1.763595 -1.063790 14 1 0 -1.772020 -0.780904 -1.097723 15 1 0 -0.753355 1.478209 -1.243763 16 1 0 0.384126 0.962481 1.444874 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4978763 3.8006129 2.4498295 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 144.0997168227 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise1\product_minimisedTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.982890 0.007620 0.002601 0.184016 Ang= 21.23 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) = 0.114041605709 A.U. after 15 cycles NFock= 14 Conv=0.64D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006311175 0.007596888 0.000207351 2 6 -0.004122792 -0.010734881 0.004264218 3 6 0.009124841 0.006162183 -0.005608611 4 6 0.001649469 -0.009352819 0.005947454 5 6 -0.004652403 0.003213919 -0.005932932 6 6 0.003435999 0.001027459 0.001457296 7 1 0.000797987 -0.001964152 0.000284853 8 1 -0.000519792 0.001171035 0.000545811 9 1 0.000259948 -0.000626893 -0.001367523 10 1 0.000393175 0.000968013 -0.001054325 11 1 0.000218341 0.000292781 0.000200214 12 1 0.000356280 0.000631464 0.000125578 13 1 0.000375484 0.001097830 0.001013689 14 1 0.000402427 0.001857641 -0.000593273 15 1 -0.000407542 -0.002024391 -0.001080067 16 1 -0.001000244 0.000683926 0.001590269 ------------------------------------------------------------------- Cartesian Forces: Max 0.010734881 RMS 0.003639926 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010241904 RMS 0.001947492 Search for a saddle point. Step number 47 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 40 43 44 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 --- -0.05703 0.00179 0.00629 0.01164 0.01280 Eigenvalues --- 0.01907 0.01988 0.02602 0.02782 0.02914 Eigenvalues --- 0.03001 0.03545 0.03700 0.03906 0.04083 Eigenvalues --- 0.04978 0.05249 0.05794 0.06007 0.06674 Eigenvalues --- 0.06922 0.07694 0.09556 0.10422 0.10548 Eigenvalues --- 0.11215 0.11765 0.12980 0.23942 0.23995 Eigenvalues --- 0.24124 0.24211 0.25275 0.25650 0.25833 Eigenvalues --- 0.26474 0.26911 0.27426 0.44738 0.45927 Eigenvalues --- 0.47533 0.72495 Eigenvectors required to have negative eigenvalues: R12 R1 D31 D17 D34 1 0.56731 0.55373 0.25715 -0.19315 0.15760 D24 R2 A23 D23 D12 1 -0.14836 -0.13260 -0.12267 -0.11728 0.10198 RFO step: Lambda0=3.024513189D-04 Lambda=-2.18885561D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04208367 RMS(Int)= 0.00111441 Iteration 2 RMS(Cart)= 0.00110507 RMS(Int)= 0.00056586 Iteration 3 RMS(Cart)= 0.00000083 RMS(Int)= 0.00056586 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.12187 -0.00362 0.00000 -0.09594 -0.09636 4.02551 R2 2.61267 0.00416 0.00000 -0.00097 -0.00150 2.61117 R3 2.03961 0.00044 0.00000 0.00547 0.00547 2.04508 R4 2.04328 0.00075 0.00000 0.00342 0.00342 2.04670 R5 2.58915 0.01024 0.00000 0.01597 0.01615 2.60530 R6 2.04085 0.00033 0.00000 0.00267 0.00267 2.04352 R7 2.04843 0.00092 0.00000 0.00258 0.00258 2.05101 R8 2.66527 -0.00199 0.00000 0.00145 0.00200 2.66726 R9 2.05922 0.00050 0.00000 -0.00011 -0.00011 2.05911 R10 2.64359 -0.01020 0.00000 -0.03458 -0.03421 2.60938 R11 2.05336 -0.00002 0.00000 0.00570 0.00570 2.05905 R12 3.82900 -0.00306 0.00000 0.13503 0.13509 3.96409 R13 2.04429 0.00025 0.00000 0.00144 0.00144 2.04572 R14 2.05770 -0.00014 0.00000 -0.00502 -0.00502 2.05268 R15 2.05291 0.00010 0.00000 -0.00527 -0.00527 2.04764 R16 2.04974 0.00069 0.00000 -0.00150 -0.00150 2.04823 A1 1.90969 -0.00155 0.00000 0.00397 0.00304 1.91273 A2 1.50401 0.00111 0.00000 0.04222 0.04295 1.54696 A3 1.54442 0.00197 0.00000 0.02860 0.02916 1.57358 A4 2.13833 0.00002 0.00000 -0.02153 -0.02209 2.11624 A5 2.10553 -0.00071 0.00000 0.00108 0.00015 2.10568 A6 1.99883 0.00030 0.00000 -0.00183 -0.00341 1.99542 A7 1.73069 -0.00330 0.00000 0.00287 0.00289 1.73358 A8 1.78325 0.00111 0.00000 0.00159 0.00154 1.78479 A9 1.46378 0.00301 0.00000 0.05285 0.05282 1.51660 A10 2.12594 0.00115 0.00000 -0.01039 -0.01042 2.11552 A11 2.12737 -0.00081 0.00000 0.00047 -0.00057 2.12679 A12 1.98640 -0.00055 0.00000 -0.00709 -0.00772 1.97868 A13 2.10403 -0.00039 0.00000 0.00108 0.00105 2.10507 A14 2.09906 0.00060 0.00000 -0.00031 -0.00037 2.09869 A15 2.07033 -0.00019 0.00000 -0.00369 -0.00378 2.06656 A16 2.08900 0.00277 0.00000 0.01876 0.01893 2.10793 A17 2.07660 -0.00109 0.00000 -0.01181 -0.01192 2.06468 A18 2.09888 -0.00152 0.00000 -0.00321 -0.00344 2.09544 A19 1.81134 -0.00139 0.00000 -0.05311 -0.05266 1.75869 A20 2.11176 -0.00117 0.00000 -0.00396 -0.00422 2.10754 A21 2.09471 0.00072 0.00000 0.02856 0.02648 2.12119 A22 1.75638 0.00119 0.00000 0.02208 0.02148 1.77786 A23 1.56554 0.00082 0.00000 -0.03324 -0.03223 1.53330 A24 1.97010 0.00030 0.00000 0.00850 0.00819 1.97828 A25 1.91460 0.00195 0.00000 0.00809 0.00759 1.92219 A26 2.09036 -0.00021 0.00000 0.01498 0.01445 2.10480 A27 2.09490 0.00012 0.00000 0.00860 0.00760 2.10250 A28 1.62721 -0.00033 0.00000 -0.04605 -0.04551 1.58171 A29 1.62287 -0.00218 0.00000 -0.05053 -0.05014 1.57273 A30 1.97318 0.00030 0.00000 0.02182 0.01932 1.99250 D1 0.97620 -0.00120 0.00000 -0.02643 -0.02683 0.94937 D2 -3.11630 -0.00082 0.00000 -0.03603 -0.03646 3.13042 D3 -1.14245 -0.00085 0.00000 -0.03335 -0.03373 -1.17618 D4 3.12658 -0.00100 0.00000 -0.03296 -0.03317 3.09340 D5 -0.96593 -0.00062 0.00000 -0.04255 -0.04280 -1.00873 D6 1.00792 -0.00064 0.00000 -0.03987 -0.04008 0.96785 D7 -1.15466 -0.00093 0.00000 -0.03977 -0.03965 -1.19431 D8 1.03603 -0.00055 0.00000 -0.04937 -0.04928 0.98675 D9 3.00988 -0.00058 0.00000 -0.04669 -0.04655 2.96332 D10 -0.08833 -0.00125 0.00000 0.03931 0.03909 -0.04924 D11 1.75979 -0.00043 0.00000 -0.00553 -0.00586 1.75392 D12 -1.93335 0.00009 0.00000 0.09335 0.09352 -1.83983 D13 -1.80039 -0.00159 0.00000 -0.00733 -0.00714 -1.80753 D14 0.04772 -0.00077 0.00000 -0.05217 -0.05209 -0.00437 D15 2.63777 -0.00024 0.00000 0.04671 0.04729 2.68506 D16 1.65967 -0.00015 0.00000 0.07824 0.07787 1.73754 D17 -2.77540 0.00067 0.00000 0.03340 0.03292 -2.74248 D18 -0.18535 0.00120 0.00000 0.13228 0.13230 -0.05306 D19 -0.98670 -0.00151 0.00000 -0.04929 -0.04949 -1.03619 D20 2.00312 -0.00137 0.00000 -0.07214 -0.07209 1.93103 D21 -2.91650 -0.00098 0.00000 -0.04913 -0.04926 -2.96577 D22 0.07332 -0.00084 0.00000 -0.07198 -0.07187 0.00145 D23 0.55701 -0.00010 0.00000 0.01527 0.01503 0.57204 D24 -2.73636 0.00004 0.00000 -0.00758 -0.00757 -2.74393 D25 -0.02473 0.00002 0.00000 0.01941 0.01971 -0.00502 D26 2.91087 0.00071 0.00000 0.03935 0.03978 2.95065 D27 -3.01702 -0.00019 0.00000 0.04161 0.04163 -2.97539 D28 -0.08141 0.00050 0.00000 0.06155 0.06170 -0.01971 D29 1.07269 0.00033 0.00000 -0.03124 -0.03107 1.04161 D30 3.02141 0.00022 0.00000 -0.04468 -0.04433 2.97709 D31 -0.63400 -0.00003 0.00000 0.03208 0.03285 -0.60115 D32 -1.86025 -0.00043 0.00000 -0.05046 -0.05055 -1.91080 D33 0.08847 -0.00054 0.00000 -0.06390 -0.06380 0.02467 D34 2.71625 -0.00079 0.00000 0.01285 0.01337 2.72962 D35 -0.83642 -0.00079 0.00000 -0.02932 -0.02953 -0.86595 D36 -2.98769 -0.00099 0.00000 -0.02688 -0.02681 -3.01450 D37 1.31785 -0.00109 0.00000 -0.04083 -0.04172 1.27613 D38 -3.03277 0.00055 0.00000 -0.01290 -0.01268 -3.04545 D39 1.09915 0.00035 0.00000 -0.01046 -0.00996 1.08919 D40 -0.87849 0.00026 0.00000 -0.02441 -0.02487 -0.90337 D41 1.27401 -0.00001 0.00000 -0.01651 -0.01570 1.25830 D42 -0.87726 -0.00021 0.00000 -0.01407 -0.01298 -0.89024 D43 -2.85491 -0.00030 0.00000 -0.02802 -0.02789 -2.88280 Item Value Threshold Converged? Maximum Force 0.010242 0.000450 NO RMS Force 0.001947 0.000300 NO Maximum Displacement 0.141309 0.001800 NO RMS Displacement 0.042212 0.001200 NO Predicted change in Energy=-1.089131D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.723627 -1.675718 -0.312874 2 6 0 -1.412904 0.234516 0.330306 3 6 0 -0.612291 1.036831 -0.454567 4 6 0 0.793954 0.961213 -0.359919 5 6 0 1.396679 0.087748 0.523520 6 6 0 0.648614 -1.746333 -0.167067 7 1 0 -1.389110 -2.130279 0.409400 8 1 0 -2.477991 0.164709 0.156794 9 1 0 -1.046579 1.618134 -1.267451 10 1 0 2.465415 -0.081739 0.492006 11 1 0 1.087492 -2.258232 0.681139 12 1 0 0.952806 -0.140998 1.488170 13 1 0 1.390687 1.472104 -1.114994 14 1 0 1.297084 -1.686975 -1.033530 15 1 0 -1.167581 -1.511281 -1.286991 16 1 0 -1.119533 -0.062510 1.332149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.130206 0.000000 3 C 2.718527 1.378664 0.000000 4 C 3.042806 2.423782 1.411454 0.000000 5 C 2.881851 2.820040 2.427627 1.380826 0.000000 6 C 1.381772 2.901896 3.068964 2.718294 2.097705 7 H 1.082208 2.366237 3.373496 3.861987 3.562764 8 H 2.585643 1.081383 2.148300 3.406910 3.892747 9 H 3.444557 2.145092 1.089633 2.154697 3.393989 10 H 3.654941 3.894551 3.408735 2.146464 1.082551 11 H 2.146517 3.548078 3.877696 3.396291 2.371511 12 H 2.899923 2.660497 2.758810 2.157669 1.086231 13 H 3.875887 3.388309 2.153496 1.089604 2.145042 14 H 2.145401 3.591129 3.376393 2.778451 2.363042 15 H 1.083069 2.392413 2.737545 3.289423 3.522821 16 H 2.337794 1.085348 2.158286 2.751824 2.647221 6 7 8 9 10 6 C 0.000000 7 H 2.152220 0.000000 8 H 3.678672 2.552732 0.000000 9 H 3.924814 4.120650 2.487943 0.000000 10 H 2.550690 4.365857 4.960884 4.280112 0.000000 11 H 1.083562 2.494749 4.342609 4.835026 2.582938 12 H 2.325821 3.256618 3.692748 3.832171 1.812137 13 H 3.436216 4.798772 4.277077 2.446391 2.480307 14 H 1.083879 3.081266 4.369988 4.058475 2.503806 15 H 2.146635 1.819334 2.571115 3.131814 4.290348 16 H 2.865180 2.280309 1.810662 3.096418 3.682128 11 12 13 14 15 11 H 0.000000 12 H 2.269829 0.000000 13 H 4.151317 3.093590 0.000000 14 H 1.819437 2.977842 3.161516 0.000000 15 H 3.084935 3.751698 3.933815 2.483884 0.000000 16 H 3.180562 2.079685 3.826846 3.751715 2.993517 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 -1.374301 0.830112 -0.275805 2 6 0 0.529309 1.365428 0.516333 3 6 0 1.332346 0.576255 -0.279313 4 6 0 1.177858 -0.826685 -0.289115 5 6 0 0.224716 -1.438073 0.501077 6 6 0 -1.524959 -0.542722 -0.231965 7 1 0 -1.834120 1.469382 0.466538 8 1 0 0.525471 2.442094 0.415518 9 1 0 1.981335 1.031497 -1.026888 10 1 0 0.001570 -2.490951 0.384584 11 1 0 -2.107024 -1.008846 0.554188 12 1 0 -0.035502 -1.048757 1.481188 13 1 0 1.699322 -1.398408 -1.056218 14 1 0 -1.449974 -1.132993 -1.137919 15 1 0 -1.131148 1.329413 -1.205651 16 1 0 0.160263 1.021691 1.477390 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4040112 3.8627157 2.4549216 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 144.0457994743 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise1\product_minimisedTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.992280 -0.007007 -0.001076 -0.123816 Ang= -14.25 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) = 0.112933647473 A.U. after 15 cycles NFock= 14 Conv=0.47D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000666282 0.001145026 0.000410979 2 6 -0.000023396 -0.000900645 0.000034079 3 6 0.000828112 0.000437958 0.000287575 4 6 -0.000321477 -0.000302855 -0.000629777 5 6 0.000071519 0.000310211 0.000472762 6 6 0.000012700 -0.000631429 -0.000433934 7 1 0.000171546 -0.000191809 0.000012880 8 1 -0.000032260 0.000174341 -0.000107559 9 1 0.000030432 -0.000248930 -0.000173796 10 1 -0.000118212 -0.000116194 0.000056565 11 1 0.000158877 0.000174136 -0.000113546 12 1 0.000004947 -0.000137148 -0.000146141 13 1 -0.000000481 0.000215175 0.000129297 14 1 0.000106805 0.000370427 0.000128606 15 1 -0.000106114 -0.000422280 -0.000002316 16 1 -0.000116715 0.000124016 0.000074325 ------------------------------------------------------------------- Cartesian Forces: Max 0.001145026 RMS 0.000353402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000442299 RMS 0.000136918 Search for a saddle point. Step number 48 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 39 40 42 43 44 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 --- -0.05205 0.00115 0.00673 0.01080 0.01185 Eigenvalues --- 0.01858 0.01997 0.02627 0.02734 0.02932 Eigenvalues --- 0.03006 0.03569 0.03716 0.03882 0.04148 Eigenvalues --- 0.04995 0.05305 0.05671 0.05963 0.06583 Eigenvalues --- 0.06910 0.07739 0.09537 0.10462 0.10529 Eigenvalues --- 0.11223 0.11746 0.12826 0.23942 0.23996 Eigenvalues --- 0.24127 0.24212 0.25275 0.25650 0.25880 Eigenvalues --- 0.26476 0.26917 0.27430 0.44929 0.46671 Eigenvalues --- 0.47505 0.72330 Eigenvectors required to have negative eigenvalues: R1 R12 D31 D17 D24 1 -0.57806 -0.55048 -0.24973 0.18863 0.15274 D34 R2 D23 D15 D12 1 -0.14687 0.12699 0.12417 -0.11184 -0.11057 RFO step: Lambda0=5.366852616D-07 Lambda=-1.93450797D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03283788 RMS(Int)= 0.00061048 Iteration 2 RMS(Cart)= 0.00077228 RMS(Int)= 0.00020626 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00020626 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.02551 -0.00043 0.00000 -0.05133 -0.05142 3.97409 R2 2.61117 0.00031 0.00000 0.00058 0.00038 2.61155 R3 2.04508 -0.00002 0.00000 0.00143 0.00143 2.04650 R4 2.04670 -0.00002 0.00000 0.00044 0.00044 2.04714 R5 2.60530 0.00042 0.00000 0.00099 0.00113 2.60643 R6 2.04352 0.00004 0.00000 0.00126 0.00126 2.04478 R7 2.05101 0.00000 0.00000 0.00058 0.00058 2.05159 R8 2.66726 -0.00044 0.00000 -0.00141 -0.00121 2.66605 R9 2.05911 -0.00002 0.00000 0.00013 0.00013 2.05924 R10 2.60938 0.00008 0.00000 0.00297 0.00303 2.61242 R11 2.05905 0.00001 0.00000 -0.00055 -0.00055 2.05851 R12 3.96409 -0.00003 0.00000 0.03469 0.03464 3.99873 R13 2.04572 -0.00010 0.00000 -0.00246 -0.00246 2.04327 R14 2.05268 -0.00010 0.00000 -0.00233 -0.00233 2.05035 R15 2.04764 -0.00011 0.00000 -0.00168 -0.00168 2.04596 R16 2.04823 -0.00002 0.00000 -0.00187 -0.00187 2.04636 A1 1.91273 -0.00010 0.00000 0.00922 0.00829 1.92102 A2 1.54696 0.00019 0.00000 0.01849 0.01900 1.56596 A3 1.57358 0.00015 0.00000 0.00075 0.00114 1.57472 A4 2.11624 -0.00005 0.00000 -0.00901 -0.00913 2.10711 A5 2.10568 -0.00003 0.00000 -0.00047 -0.00055 2.10513 A6 1.99542 0.00000 0.00000 -0.00147 -0.00165 1.99377 A7 1.73358 -0.00010 0.00000 0.02053 0.02020 1.75377 A8 1.78479 0.00001 0.00000 -0.00547 -0.00522 1.77957 A9 1.51660 0.00025 0.00000 0.00556 0.00564 1.52224 A10 2.11552 0.00002 0.00000 -0.00533 -0.00528 2.11024 A11 2.12679 -0.00008 0.00000 -0.00330 -0.00353 2.12327 A12 1.97868 0.00001 0.00000 0.00057 0.00051 1.97919 A13 2.10507 0.00018 0.00000 0.00433 0.00418 2.10926 A14 2.09869 -0.00010 0.00000 -0.00377 -0.00371 2.09499 A15 2.06656 -0.00009 0.00000 -0.00165 -0.00161 2.06495 A16 2.10793 -0.00007 0.00000 -0.00456 -0.00478 2.10315 A17 2.06468 0.00002 0.00000 0.00261 0.00271 2.06739 A18 2.09544 0.00008 0.00000 0.00207 0.00218 2.09762 A19 1.75869 -0.00016 0.00000 -0.01540 -0.01572 1.74296 A20 2.10754 0.00000 0.00000 0.00285 0.00295 2.11049 A21 2.12119 0.00013 0.00000 0.00355 0.00328 2.12447 A22 1.77786 0.00001 0.00000 0.00339 0.00357 1.78144 A23 1.53330 -0.00006 0.00000 -0.00861 -0.00851 1.52479 A24 1.97828 -0.00004 0.00000 0.00243 0.00237 1.98065 A25 1.92219 0.00008 0.00000 -0.00532 -0.00624 1.91595 A26 2.10480 0.00003 0.00000 0.00462 0.00460 2.10940 A27 2.10250 0.00015 0.00000 0.00608 0.00601 2.10851 A28 1.58171 -0.00014 0.00000 -0.02005 -0.01969 1.56201 A29 1.57273 -0.00020 0.00000 0.00351 0.00397 1.57671 A30 1.99250 -0.00008 0.00000 -0.00161 -0.00170 1.99080 D1 0.94937 -0.00012 0.00000 -0.06019 -0.06031 0.88906 D2 3.13042 -0.00014 0.00000 -0.06009 -0.06019 3.07024 D3 -1.17618 -0.00007 0.00000 -0.05851 -0.05867 -1.23485 D4 3.09340 -0.00012 0.00000 -0.06051 -0.06045 3.03295 D5 -1.00873 -0.00013 0.00000 -0.06041 -0.06033 -1.06906 D6 0.96785 -0.00007 0.00000 -0.05883 -0.05880 0.90904 D7 -1.19431 -0.00012 0.00000 -0.06215 -0.06217 -1.25648 D8 0.98675 -0.00014 0.00000 -0.06205 -0.06205 0.92470 D9 2.96332 -0.00008 0.00000 -0.06047 -0.06052 2.90280 D10 -0.04924 0.00006 0.00000 0.06949 0.06955 0.02031 D11 1.75392 -0.00005 0.00000 0.04269 0.04259 1.79652 D12 -1.83983 0.00019 0.00000 0.06560 0.06577 -1.77407 D13 -1.80753 -0.00008 0.00000 0.04411 0.04430 -1.76323 D14 -0.00437 -0.00019 0.00000 0.01731 0.01734 0.01298 D15 2.68506 0.00005 0.00000 0.04022 0.04052 2.72558 D16 1.73754 0.00016 0.00000 0.07653 0.07641 1.81395 D17 -2.74248 0.00005 0.00000 0.04973 0.04946 -2.69302 D18 -0.05306 0.00029 0.00000 0.07264 0.07263 0.01958 D19 -1.03619 -0.00015 0.00000 0.00017 0.00035 -1.03584 D20 1.93103 -0.00020 0.00000 -0.00737 -0.00725 1.92377 D21 -2.96577 -0.00009 0.00000 -0.00547 -0.00533 -2.97109 D22 0.00145 -0.00015 0.00000 -0.01301 -0.01293 -0.01148 D23 0.57204 0.00007 0.00000 0.01907 0.01905 0.59109 D24 -2.74393 0.00001 0.00000 0.01154 0.01144 -2.73249 D25 -0.00502 -0.00002 0.00000 0.00452 0.00453 -0.00049 D26 2.95065 0.00010 0.00000 0.00548 0.00542 2.95608 D27 -2.97539 0.00004 0.00000 0.01214 0.01223 -2.96316 D28 -0.01971 0.00016 0.00000 0.01310 0.01312 -0.00659 D29 1.04161 0.00004 0.00000 -0.00395 -0.00409 1.03753 D30 2.97709 -0.00005 0.00000 -0.00944 -0.00954 2.96755 D31 -0.60115 0.00018 0.00000 0.01521 0.01524 -0.58591 D32 -1.91080 -0.00008 0.00000 -0.00496 -0.00504 -1.91584 D33 0.02467 -0.00017 0.00000 -0.01045 -0.01049 0.01418 D34 2.72962 0.00006 0.00000 0.01419 0.01429 2.74391 D35 -0.86595 -0.00017 0.00000 -0.05835 -0.05814 -0.92410 D36 -3.01450 -0.00016 0.00000 -0.05315 -0.05314 -3.06764 D37 1.27613 -0.00007 0.00000 -0.05145 -0.05136 1.22477 D38 -3.04545 -0.00011 0.00000 -0.05676 -0.05662 -3.10207 D39 1.08919 -0.00011 0.00000 -0.05156 -0.05162 1.03757 D40 -0.90337 -0.00002 0.00000 -0.04985 -0.04983 -0.95320 D41 1.25830 -0.00006 0.00000 -0.05758 -0.05740 1.20091 D42 -0.89024 -0.00005 0.00000 -0.05238 -0.05240 -0.94264 D43 -2.88280 0.00004 0.00000 -0.05068 -0.05061 -2.93341 Item Value Threshold Converged? Maximum Force 0.000442 0.000450 YES RMS Force 0.000137 0.000300 YES Maximum Displacement 0.114537 0.001800 NO RMS Displacement 0.032823 0.001200 NO Predicted change in Energy=-1.055042D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.735910 -1.674734 -0.286579 2 6 0 -1.408415 0.226440 0.309967 3 6 0 -0.598474 1.032814 -0.462123 4 6 0 0.806271 0.968084 -0.348551 5 6 0 1.398602 0.092500 0.542297 6 6 0 0.641347 -1.741139 -0.193870 7 1 0 -1.363975 -2.128511 0.470011 8 1 0 -2.471091 0.158964 0.117614 9 1 0 -1.024577 1.605036 -1.285802 10 1 0 2.465799 -0.080395 0.525005 11 1 0 1.118261 -2.257682 0.629488 12 1 0 0.935819 -0.155197 1.491879 13 1 0 1.411437 1.486679 -1.091143 14 1 0 1.261692 -1.650238 -1.076795 15 1 0 -1.218678 -1.548497 -1.248109 16 1 0 -1.134993 -0.052932 1.322806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.102996 0.000000 3 C 2.716711 1.379263 0.000000 4 C 3.060498 2.426627 1.410815 0.000000 5 C 2.892455 2.819798 2.425152 1.382431 0.000000 6 C 1.381970 2.885610 3.050235 2.718643 2.116036 7 H 1.082962 2.360801 3.383613 3.868968 3.545412 8 H 2.556692 1.082051 2.146253 3.407798 3.893494 9 H 3.440736 2.143440 1.089702 2.153173 3.391387 10 H 3.667632 3.892290 3.406380 2.148591 1.081250 11 H 2.148710 3.557674 3.868612 3.385183 2.368449 12 H 2.875167 2.652922 2.753824 2.160029 1.085000 13 H 3.905503 3.391589 2.154391 1.089316 2.147563 14 H 2.148361 3.546054 3.322169 2.755605 2.382717 15 H 1.083301 2.369388 2.768681 3.353029 3.570516 16 H 2.319403 1.085657 2.157005 2.757611 2.655080 6 7 8 9 10 6 C 0.000000 7 H 2.147583 0.000000 8 H 3.659875 2.565625 0.000000 9 H 3.894163 4.139739 2.480544 0.000000 10 H 2.569723 4.343383 4.959450 4.278134 0.000000 11 H 1.082673 2.490705 4.357251 4.814632 2.562685 12 H 2.333169 3.198005 3.687050 3.828457 1.811430 13 H 3.437579 4.817646 4.277609 2.446644 2.485827 14 H 1.082888 3.084717 4.316653 3.983406 2.545593 15 H 2.146678 1.819193 2.519754 3.159725 4.344495 16 H 2.881968 2.255598 1.811780 3.092877 3.688218 11 12 13 14 15 11 H 0.000000 12 H 2.279791 0.000000 13 H 4.131194 3.097413 0.000000 14 H 1.816856 2.989888 3.140523 0.000000 15 H 3.080520 3.753756 4.019259 2.488360 0.000000 16 H 3.227811 2.080218 3.831692 3.748810 2.975454 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 -1.478353 0.643924 -0.245943 2 6 0 0.326493 1.420688 0.503561 3 6 0 1.236202 0.745535 -0.283182 4 6 0 1.288212 -0.664319 -0.281522 5 6 0 0.425594 -1.397355 0.511990 6 6 0 -1.429394 -0.737073 -0.263033 7 1 0 -2.020679 1.168839 0.530687 8 1 0 0.176384 2.486239 0.389973 9 1 0 1.808152 1.282928 -1.039179 10 1 0 0.346966 -2.470258 0.403373 11 1 0 -1.941515 -1.320304 0.491788 12 1 0 0.093414 -1.035231 1.479332 13 1 0 1.892379 -1.162266 -1.038913 14 1 0 -1.242766 -1.274072 -1.184689 15 1 0 -1.348494 1.211910 -1.159217 16 1 0 0.023630 1.043814 1.475616 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4054172 3.8693977 2.4560879 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 144.0750141118 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise1\product_minimisedTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997616 -0.001748 0.000563 -0.068981 Ang= -7.91 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) = 0.112877393869 A.U. after 15 cycles NFock= 14 Conv=0.25D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001426763 0.001047258 -0.000085923 2 6 -0.000507380 -0.002152536 0.001041197 3 6 0.002061658 0.001456928 -0.001470023 4 6 -0.000620354 -0.001774874 0.001067276 5 6 -0.001264029 -0.000186858 -0.001950290 6 6 0.001936335 0.001153864 0.000881506 7 1 -0.000110203 -0.000535234 -0.000161914 8 1 -0.000104277 0.000113640 0.000091670 9 1 0.000033656 0.000087165 -0.000113974 10 1 0.000207647 0.000039221 0.000044826 11 1 0.000049387 -0.000009986 0.000162209 12 1 0.000050948 0.000227056 0.000267074 13 1 0.000026877 0.000187944 0.000238906 14 1 -0.000126282 -0.000081745 -0.000291383 15 1 -0.000037771 0.000049592 -0.000141689 16 1 -0.000169448 0.000378564 0.000420533 ------------------------------------------------------------------- Cartesian Forces: Max 0.002152536 RMS 0.000851105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001989799 RMS 0.000401426 Search for a saddle point. Step number 49 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 33 39 40 41 42 43 44 45 46 48 49 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 0 Eigenvalues --- -0.06899 0.00173 0.00785 0.00902 0.01186 Eigenvalues --- 0.01875 0.02010 0.02557 0.02683 0.02924 Eigenvalues --- 0.02980 0.03529 0.03690 0.03775 0.04175 Eigenvalues --- 0.05020 0.05374 0.05597 0.06034 0.06556 Eigenvalues --- 0.06825 0.07899 0.09521 0.10448 0.10546 Eigenvalues --- 0.11129 0.11805 0.12788 0.23943 0.23996 Eigenvalues --- 0.24131 0.24209 0.25275 0.25650 0.25876 Eigenvalues --- 0.26469 0.26908 0.27435 0.45055 0.47178 Eigenvalues --- 0.47690 0.72181 Eigenvectors required to have negative eigenvalues: R1 R12 D31 D17 R2 1 -0.62207 -0.55231 -0.20316 0.20020 0.14382 D15 D23 R5 D24 D34 1 -0.12251 0.11299 0.11155 0.10906 -0.10847 RFO step: Lambda0=3.278349805D-05 Lambda=-6.58890571D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00881512 RMS(Int)= 0.00005054 Iteration 2 RMS(Cart)= 0.00006256 RMS(Int)= 0.00001632 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001632 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.97409 -0.00052 0.00000 0.02342 0.02341 3.99750 R2 2.61155 0.00133 0.00000 -0.00005 -0.00007 2.61148 R3 2.04650 0.00018 0.00000 -0.00021 -0.00021 2.04630 R4 2.04714 0.00015 0.00000 0.00003 0.00003 2.04717 R5 2.60643 0.00199 0.00000 0.00106 0.00107 2.60750 R6 2.04478 0.00008 0.00000 -0.00013 -0.00013 2.04465 R7 2.05159 0.00025 0.00000 0.00002 0.00002 2.05162 R8 2.66605 -0.00102 0.00000 0.00092 0.00094 2.66699 R9 2.05924 0.00012 0.00000 -0.00016 -0.00016 2.05908 R10 2.61242 -0.00160 0.00000 -0.00591 -0.00591 2.60651 R11 2.05851 -0.00006 0.00000 0.00092 0.00092 2.05943 R12 3.99873 -0.00132 0.00000 -0.00027 -0.00027 3.99846 R13 2.04327 0.00020 0.00000 0.00147 0.00147 2.04473 R14 2.05035 0.00016 0.00000 0.00106 0.00106 2.05142 R15 2.04596 0.00015 0.00000 0.00023 0.00023 2.04619 R16 2.04636 0.00016 0.00000 0.00095 0.00095 2.04732 A1 1.92102 -0.00028 0.00000 -0.00322 -0.00329 1.91772 A2 1.56596 0.00022 0.00000 -0.00158 -0.00153 1.56443 A3 1.57472 0.00022 0.00000 -0.00258 -0.00256 1.57216 A4 2.10711 0.00004 0.00000 0.00295 0.00295 2.11006 A5 2.10513 -0.00006 0.00000 0.00091 0.00090 2.10603 A6 1.99377 -0.00003 0.00000 -0.00088 -0.00090 1.99287 A7 1.75377 -0.00046 0.00000 -0.00975 -0.00978 1.74399 A8 1.77957 0.00017 0.00000 0.00293 0.00294 1.78251 A9 1.52224 0.00057 0.00000 0.00354 0.00356 1.52580 A10 2.11024 0.00009 0.00000 0.00032 0.00032 2.11056 A11 2.12327 -0.00008 0.00000 0.00296 0.00296 2.12623 A12 1.97919 -0.00010 0.00000 -0.00160 -0.00161 1.97758 A13 2.10926 -0.00040 0.00000 -0.00334 -0.00335 2.10590 A14 2.09499 0.00030 0.00000 0.00275 0.00276 2.09774 A15 2.06495 0.00010 0.00000 0.00091 0.00092 2.06587 A16 2.10315 0.00074 0.00000 0.00479 0.00476 2.10791 A17 2.06739 -0.00030 0.00000 -0.00284 -0.00283 2.06456 A18 2.09762 -0.00041 0.00000 -0.00129 -0.00128 2.09634 A19 1.74296 0.00000 0.00000 -0.00018 -0.00020 1.74276 A20 2.11049 -0.00008 0.00000 0.00032 0.00034 2.11083 A21 2.12447 0.00003 0.00000 0.00064 0.00062 2.12509 A22 1.78144 -0.00003 0.00000 0.00070 0.00070 1.78214 A23 1.52479 0.00026 0.00000 0.00155 0.00156 1.52635 A24 1.98065 -0.00003 0.00000 -0.00176 -0.00176 1.97889 A25 1.91595 0.00008 0.00000 0.00186 0.00180 1.91775 A26 2.10940 -0.00001 0.00000 0.00110 0.00111 2.11051 A27 2.10851 -0.00012 0.00000 -0.00365 -0.00366 2.10486 A28 1.56201 0.00011 0.00000 0.00260 0.00261 1.56462 A29 1.57671 -0.00009 0.00000 -0.00381 -0.00377 1.57293 A30 1.99080 0.00009 0.00000 0.00244 0.00244 1.99324 D1 0.88906 -0.00006 0.00000 0.01844 0.01844 0.90750 D2 3.07024 -0.00008 0.00000 0.01610 0.01609 3.08633 D3 -1.23485 -0.00005 0.00000 0.01532 0.01532 -1.21952 D4 3.03295 0.00002 0.00000 0.02024 0.02023 3.05319 D5 -1.06906 0.00000 0.00000 0.01789 0.01789 -1.05117 D6 0.90904 0.00002 0.00000 0.01711 0.01712 0.92616 D7 -1.25648 -0.00002 0.00000 0.01936 0.01935 -1.23713 D8 0.92470 -0.00004 0.00000 0.01701 0.01701 0.94171 D9 2.90280 -0.00001 0.00000 0.01624 0.01624 2.91904 D10 0.02031 -0.00025 0.00000 -0.01789 -0.01787 0.00244 D11 1.79652 -0.00006 0.00000 -0.01278 -0.01278 1.78374 D12 -1.77407 -0.00013 0.00000 -0.01251 -0.01249 -1.78656 D13 -1.76323 -0.00035 0.00000 -0.01515 -0.01514 -1.77837 D14 0.01298 -0.00016 0.00000 -0.01005 -0.01004 0.00293 D15 2.72558 -0.00024 0.00000 -0.00978 -0.00976 2.71582 D16 1.81395 -0.00019 0.00000 -0.02292 -0.02293 1.79103 D17 -2.69302 0.00000 0.00000 -0.01782 -0.01783 -2.71086 D18 0.01958 -0.00008 0.00000 -0.01754 -0.01755 0.00203 D19 -1.03584 -0.00019 0.00000 -0.00577 -0.00574 -1.04158 D20 1.92377 -0.00013 0.00000 -0.00356 -0.00354 1.92023 D21 -2.97109 -0.00010 0.00000 -0.00260 -0.00259 -2.97368 D22 -0.01148 -0.00005 0.00000 -0.00039 -0.00039 -0.01187 D23 0.59109 0.00018 0.00000 -0.00701 -0.00701 0.58407 D24 -2.73249 0.00024 0.00000 -0.00480 -0.00481 -2.73730 D25 -0.00049 0.00004 0.00000 0.00108 0.00109 0.00059 D26 2.95608 0.00022 0.00000 0.00495 0.00495 2.96103 D27 -2.96316 -0.00004 0.00000 -0.00129 -0.00128 -2.96444 D28 -0.00659 0.00014 0.00000 0.00258 0.00259 -0.00401 D29 1.03753 0.00024 0.00000 0.00361 0.00361 1.04114 D30 2.96755 0.00017 0.00000 0.00448 0.00448 2.97202 D31 -0.58591 -0.00007 0.00000 0.00175 0.00175 -0.58416 D32 -1.91584 0.00005 0.00000 -0.00018 -0.00017 -1.91601 D33 0.01418 -0.00002 0.00000 0.00069 0.00069 0.01488 D34 2.74391 -0.00026 0.00000 -0.00204 -0.00203 2.74188 D35 -0.92410 -0.00003 0.00000 0.01316 0.01319 -0.91091 D36 -3.06764 -0.00009 0.00000 0.01046 0.01047 -3.05718 D37 1.22477 -0.00018 0.00000 0.00798 0.00800 1.23277 D38 -3.10207 0.00006 0.00000 0.01263 0.01264 -3.08943 D39 1.03757 0.00000 0.00000 0.00993 0.00992 1.04749 D40 -0.95320 -0.00009 0.00000 0.00745 0.00746 -0.94574 D41 1.20091 0.00004 0.00000 0.01407 0.01408 1.21499 D42 -0.94264 -0.00002 0.00000 0.01136 0.01136 -0.93128 D43 -2.93341 -0.00011 0.00000 0.00889 0.00889 -2.92452 Item Value Threshold Converged? Maximum Force 0.001990 0.000450 NO RMS Force 0.000401 0.000300 NO Maximum Displacement 0.036616 0.001800 NO RMS Displacement 0.008823 0.001200 NO Predicted change in Energy=-1.677338D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.733084 -1.677256 -0.294769 2 6 0 -1.410020 0.230828 0.318273 3 6 0 -0.601969 1.031902 -0.462281 4 6 0 0.803230 0.962760 -0.350754 5 6 0 1.398610 0.093453 0.539362 6 6 0 0.643161 -1.743978 -0.188759 7 1 0 -1.371061 -2.135438 0.450634 8 1 0 -2.473905 0.165143 0.132490 9 1 0 -1.028375 1.602380 -1.286900 10 1 0 2.466972 -0.076923 0.520451 11 1 0 1.113115 -2.258033 0.640298 12 1 0 0.940123 -0.151262 1.492438 13 1 0 1.406619 1.479889 -1.096522 14 1 0 1.269000 -1.655280 -1.068646 15 1 0 -1.206855 -1.537219 -1.258877 16 1 0 -1.132448 -0.049776 1.329655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.115383 0.000000 3 C 2.717497 1.379830 0.000000 4 C 3.055009 2.425241 1.411312 0.000000 5 C 2.894012 2.820665 2.426168 1.379303 0.000000 6 C 1.381934 2.893526 3.054615 2.716302 2.115896 7 H 1.082853 2.370285 3.384813 3.868927 3.556249 8 H 2.570495 1.081980 2.146897 3.407246 3.894490 9 H 3.439119 2.145551 1.089616 2.154126 3.391511 10 H 3.669606 3.894438 3.407881 2.146620 1.082027 11 H 2.149442 3.558698 3.870512 3.384039 2.370903 12 H 2.884855 2.654774 2.756601 2.158041 1.085564 13 H 3.897269 3.390465 2.153458 1.089804 2.144385 14 H 2.146557 3.557821 3.330037 2.754350 2.379192 15 H 1.083316 2.377955 2.756961 3.333920 3.561067 16 H 2.333867 1.085669 2.159275 2.756057 2.655434 6 7 8 9 10 6 C 0.000000 7 H 2.149223 0.000000 8 H 3.669339 2.571022 0.000000 9 H 3.898469 4.136151 2.483923 0.000000 10 H 2.570668 4.355784 4.961992 4.278320 0.000000 11 H 1.082795 2.494421 4.358481 4.816935 2.569928 12 H 2.334813 3.219299 3.688517 3.830792 1.811505 13 H 3.435145 4.814540 4.277557 2.445495 2.482461 14 H 1.083393 3.083616 4.331974 3.992232 2.539996 15 H 2.147198 1.818587 2.537588 3.144793 4.335375 16 H 2.885947 2.275874 1.810773 3.096257 3.689359 11 12 13 14 15 11 H 0.000000 12 H 2.279155 0.000000 13 H 4.132160 3.095317 0.000000 14 H 1.818818 2.988206 3.138312 0.000000 15 H 3.083618 3.755013 3.994940 2.485957 0.000000 16 H 3.223998 2.081429 3.830544 3.754522 2.986389 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 -1.457651 0.690090 -0.252855 2 6 0 0.379361 1.410486 0.509553 3 6 0 1.259591 0.706409 -0.286313 4 6 0 1.260077 -0.704902 -0.284971 5 6 0 0.381241 -1.410179 0.510460 6 6 0 -1.456025 -0.691841 -0.254695 7 1 0 -1.985102 1.244500 0.513302 8 1 0 0.266227 2.481084 0.401383 9 1 0 1.846184 1.223562 -1.045078 10 1 0 0.269184 -2.480907 0.401988 11 1 0 -1.984238 -1.249915 0.508187 12 1 0 0.066105 -1.040169 1.481145 13 1 0 1.844495 -1.221932 -1.045765 14 1 0 -1.291157 -1.241907 -1.173382 15 1 0 -1.296072 1.244042 -1.169700 16 1 0 0.064813 1.041261 1.480846 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3976381 3.8649823 2.4552418 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 144.0348596584 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise1\product_minimisedTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999862 0.000433 -0.000895 0.016594 Ang= 1.91 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) = 0.112861819202 A.U. after 14 cycles NFock= 13 Conv=0.44D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000334639 -0.000159774 0.000087830 2 6 -0.000112619 0.000317534 -0.000068852 3 6 -0.000021360 -0.000115057 0.000434130 4 6 -0.000058506 0.000151328 -0.000477268 5 6 0.000123108 -0.000023908 0.000241532 6 6 -0.000408805 -0.000185165 -0.000159112 7 1 0.000026190 0.000048274 -0.000005396 8 1 0.000016993 -0.000084481 -0.000045189 9 1 0.000001541 -0.000105956 -0.000022521 10 1 -0.000058433 -0.000072111 0.000010649 11 1 -0.000017621 0.000146999 0.000032123 12 1 0.000013626 -0.000098013 -0.000032566 13 1 0.000000232 0.000068429 0.000046790 14 1 0.000037666 0.000052267 0.000072323 15 1 0.000027556 0.000091959 0.000028365 16 1 0.000095793 -0.000032327 -0.000142841 ------------------------------------------------------------------- Cartesian Forces: Max 0.000477268 RMS 0.000154395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000364406 RMS 0.000074027 Search for a saddle point. Step number 50 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 33 39 40 41 42 43 44 46 47 48 49 50 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 0 0 Eigenvalues --- -0.06964 0.00091 0.00763 0.00955 0.01161 Eigenvalues --- 0.01881 0.02015 0.02512 0.02684 0.02916 Eigenvalues --- 0.02970 0.03535 0.03676 0.03747 0.04181 Eigenvalues --- 0.05028 0.05372 0.05564 0.06048 0.06534 Eigenvalues --- 0.06813 0.07900 0.09556 0.10467 0.10552 Eigenvalues --- 0.11211 0.11827 0.12664 0.23943 0.23997 Eigenvalues --- 0.24135 0.24208 0.25277 0.25649 0.25884 Eigenvalues --- 0.26471 0.26911 0.27440 0.45113 0.47287 Eigenvalues --- 0.47919 0.72195 Eigenvectors required to have negative eigenvalues: R1 R12 D17 D31 R2 1 -0.63117 -0.54178 0.20441 -0.19875 0.14503 D15 D23 D16 D24 R5 1 -0.12012 0.11812 0.11589 0.11247 0.11238 RFO step: Lambda0=3.765074214D-07 Lambda=-6.09111408D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00676724 RMS(Int)= 0.00002413 Iteration 2 RMS(Cart)= 0.00002993 RMS(Int)= 0.00000748 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000748 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.99750 0.00002 0.00000 -0.00666 -0.00666 3.99083 R2 2.61148 -0.00036 0.00000 -0.00055 -0.00056 2.61092 R3 2.04630 -0.00004 0.00000 -0.00016 -0.00016 2.04613 R4 2.04717 -0.00003 0.00000 0.00020 0.00020 2.04737 R5 2.60750 -0.00024 0.00000 -0.00006 -0.00006 2.60744 R6 2.04465 0.00000 0.00000 -0.00028 -0.00028 2.04437 R7 2.05162 -0.00010 0.00000 -0.00018 -0.00018 2.05143 R8 2.66699 -0.00003 0.00000 -0.00045 -0.00045 2.66654 R9 2.05908 -0.00004 0.00000 0.00006 0.00006 2.05914 R10 2.60651 0.00029 0.00000 0.00199 0.00199 2.60850 R11 2.05943 0.00000 0.00000 -0.00050 -0.00050 2.05893 R12 3.99846 -0.00001 0.00000 -0.00170 -0.00170 3.99677 R13 2.04473 -0.00005 0.00000 -0.00033 -0.00033 2.04441 R14 2.05142 -0.00001 0.00000 -0.00020 -0.00020 2.05122 R15 2.04619 -0.00005 0.00000 -0.00014 -0.00014 2.04604 R16 2.04732 -0.00003 0.00000 -0.00029 -0.00029 2.04702 A1 1.91772 0.00004 0.00000 -0.00047 -0.00050 1.91722 A2 1.56443 -0.00003 0.00000 -0.00256 -0.00255 1.56188 A3 1.57216 -0.00005 0.00000 0.00354 0.00356 1.57572 A4 2.11006 -0.00001 0.00000 0.00024 0.00025 2.11031 A5 2.10603 0.00001 0.00000 -0.00135 -0.00135 2.10469 A6 1.99287 0.00001 0.00000 0.00100 0.00101 1.99388 A7 1.74399 0.00002 0.00000 0.00033 0.00032 1.74431 A8 1.78251 -0.00005 0.00000 -0.00147 -0.00146 1.78104 A9 1.52580 -0.00008 0.00000 -0.00091 -0.00091 1.52490 A10 2.11056 0.00003 0.00000 0.00171 0.00172 2.11228 A11 2.12623 -0.00003 0.00000 -0.00276 -0.00276 2.12347 A12 1.97758 0.00004 0.00000 0.00171 0.00171 1.97929 A13 2.10590 0.00014 0.00000 0.00179 0.00178 2.10769 A14 2.09774 -0.00009 0.00000 -0.00159 -0.00159 2.09615 A15 2.06587 -0.00005 0.00000 -0.00067 -0.00067 2.06520 A16 2.10791 -0.00019 0.00000 -0.00223 -0.00223 2.10567 A17 2.06456 0.00009 0.00000 0.00164 0.00164 2.06620 A18 2.09634 0.00010 0.00000 0.00086 0.00086 2.09720 A19 1.74276 0.00001 0.00000 0.00309 0.00308 1.74584 A20 2.11083 0.00003 0.00000 -0.00060 -0.00060 2.11023 A21 2.12509 0.00003 0.00000 0.00070 0.00070 2.12580 A22 1.78214 -0.00003 0.00000 -0.00152 -0.00151 1.78063 A23 1.52635 -0.00008 0.00000 -0.00168 -0.00168 1.52467 A24 1.97889 -0.00002 0.00000 -0.00014 -0.00014 1.97875 A25 1.91775 0.00003 0.00000 0.00127 0.00124 1.91899 A26 2.11051 0.00000 0.00000 -0.00120 -0.00120 2.10931 A27 2.10486 0.00005 0.00000 0.00183 0.00183 2.10669 A28 1.56462 -0.00007 0.00000 0.00107 0.00108 1.56571 A29 1.57293 -0.00005 0.00000 -0.00436 -0.00435 1.56859 A30 1.99324 -0.00001 0.00000 0.00013 0.00013 1.99337 D1 0.90750 -0.00001 0.00000 0.00999 0.00998 0.91748 D2 3.08633 0.00001 0.00000 0.01144 0.01144 3.09777 D3 -1.21952 0.00004 0.00000 0.01294 0.01293 -1.20659 D4 3.05319 -0.00002 0.00000 0.00905 0.00905 3.06224 D5 -1.05117 0.00000 0.00000 0.01051 0.01051 -1.04066 D6 0.92616 0.00002 0.00000 0.01200 0.01200 0.93817 D7 -1.23713 -0.00001 0.00000 0.01004 0.01003 -1.22709 D8 0.94171 0.00002 0.00000 0.01149 0.01149 0.95320 D9 2.91904 0.00004 0.00000 0.01299 0.01298 2.93202 D10 0.00244 0.00002 0.00000 -0.01368 -0.01368 -0.01124 D11 1.78374 -0.00006 0.00000 -0.01204 -0.01205 1.77169 D12 -1.78656 0.00004 0.00000 -0.00995 -0.00994 -1.79650 D13 -1.77837 0.00003 0.00000 -0.01023 -0.01022 -1.78859 D14 0.00293 -0.00004 0.00000 -0.00859 -0.00859 -0.00566 D15 2.71582 0.00005 0.00000 -0.00650 -0.00649 2.70933 D16 1.79103 -0.00002 0.00000 -0.01019 -0.01020 1.78083 D17 -2.71086 -0.00009 0.00000 -0.00856 -0.00857 -2.71943 D18 0.00203 0.00000 0.00000 -0.00646 -0.00646 -0.00443 D19 -1.04158 0.00006 0.00000 0.00103 0.00104 -1.04054 D20 1.92023 0.00000 0.00000 -0.00210 -0.00209 1.91814 D21 -2.97368 0.00009 0.00000 0.00191 0.00192 -2.97176 D22 -0.01187 0.00003 0.00000 -0.00122 -0.00122 -0.01308 D23 0.58407 -0.00003 0.00000 -0.00041 -0.00041 0.58366 D24 -2.73730 -0.00009 0.00000 -0.00354 -0.00355 -2.74084 D25 0.00059 -0.00002 0.00000 -0.00348 -0.00348 -0.00289 D26 2.96103 0.00000 0.00000 -0.00174 -0.00174 2.95929 D27 -2.96444 0.00004 0.00000 -0.00031 -0.00030 -2.96474 D28 -0.00401 0.00007 0.00000 0.00144 0.00144 -0.00257 D29 1.04114 -0.00002 0.00000 -0.00242 -0.00243 1.03871 D30 2.97202 -0.00004 0.00000 -0.00236 -0.00237 2.96965 D31 -0.58416 0.00006 0.00000 -0.00251 -0.00252 -0.58667 D32 -1.91601 -0.00004 0.00000 -0.00427 -0.00428 -1.92029 D33 0.01488 -0.00006 0.00000 -0.00421 -0.00422 0.01066 D34 2.74188 0.00004 0.00000 -0.00436 -0.00436 2.73752 D35 -0.91091 -0.00002 0.00000 0.01189 0.01189 -0.89902 D36 -3.05718 0.00001 0.00000 0.01245 0.01245 -3.04472 D37 1.23277 0.00002 0.00000 0.01230 0.01230 1.24507 D38 -3.08943 -0.00004 0.00000 0.01191 0.01191 -3.07752 D39 1.04749 -0.00001 0.00000 0.01247 0.01247 1.05996 D40 -0.94574 0.00000 0.00000 0.01232 0.01232 -0.93342 D41 1.21499 0.00000 0.00000 0.01248 0.01248 1.22747 D42 -0.93128 0.00003 0.00000 0.01304 0.01304 -0.91824 D43 -2.92452 0.00004 0.00000 0.01289 0.01289 -2.91163 Item Value Threshold Converged? Maximum Force 0.000364 0.000450 YES RMS Force 0.000074 0.000300 YES Maximum Displacement 0.022751 0.001800 NO RMS Displacement 0.006767 0.001200 NO Predicted change in Energy=-2.870031D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.733699 -1.674701 -0.298779 2 6 0 -1.409060 0.228140 0.320109 3 6 0 -0.603048 1.032150 -0.459480 4 6 0 0.802418 0.964437 -0.353588 5 6 0 1.399913 0.093879 0.535520 6 6 0 0.641313 -1.744894 -0.183267 7 1 0 -1.378143 -2.133224 0.440703 8 1 0 -2.473162 0.160564 0.137121 9 1 0 -1.032669 1.602812 -1.282345 10 1 0 2.467722 -0.078292 0.512082 11 1 0 1.102998 -2.255672 0.652337 12 1 0 0.945336 -0.149522 1.490681 13 1 0 1.403637 1.483061 -1.099683 14 1 0 1.274824 -1.661569 -1.057981 15 1 0 -1.199058 -1.531020 -1.266562 16 1 0 -1.126206 -0.054958 1.329225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.111857 0.000000 3 C 2.714763 1.379799 0.000000 4 C 3.054130 2.426239 1.411075 0.000000 5 C 2.894172 2.820418 2.425331 1.380357 0.000000 6 C 1.381639 2.889684 3.055601 2.719455 2.114998 7 H 1.082767 2.364643 3.380931 3.870561 3.561822 8 H 2.565919 1.081834 2.147772 3.408289 3.894083 9 H 3.434949 2.144586 1.089649 2.153521 3.391012 10 H 3.668122 3.893609 3.406852 2.147069 1.081854 11 H 2.148396 3.548258 3.867364 3.386936 2.371117 12 H 2.889204 2.656321 2.756259 2.159318 1.085457 13 H 3.896295 3.391445 2.154057 1.089538 2.145630 14 H 2.147259 3.559967 3.337773 2.759573 2.374129 15 H 1.083424 2.378291 2.752535 3.326670 3.555622 16 H 2.329814 1.085572 2.157537 2.755108 2.652056 6 7 8 9 10 6 C 0.000000 7 H 2.149032 0.000000 8 H 3.665156 2.559822 0.000000 9 H 3.900938 4.128705 2.483945 0.000000 10 H 2.568432 4.361023 4.960845 4.277711 0.000000 11 H 1.082720 2.493160 4.346558 4.815804 2.573545 12 H 2.332325 3.230492 3.689770 3.830515 1.811185 13 H 3.441024 4.815455 4.278815 2.446077 2.483522 14 H 1.083238 3.083301 4.335417 4.003879 2.528808 15 H 2.146214 1.819196 2.540694 3.138285 4.326578 16 H 2.875350 2.274233 1.811588 3.094713 3.685728 11 12 13 14 15 11 H 0.000000 12 H 2.272344 0.000000 13 H 4.139817 3.096021 0.000000 14 H 1.818700 2.981698 3.147544 0.000000 15 H 3.083303 3.756241 3.985794 2.486090 0.000000 16 H 3.204789 2.079975 3.829517 3.747653 2.987002 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 -1.459715 0.680469 -0.258139 2 6 0 0.365987 1.411769 0.511246 3 6 0 1.254708 0.715932 -0.282372 4 6 0 1.266963 -0.695084 -0.286277 5 6 0 0.391360 -1.408532 0.507257 6 6 0 -1.452248 -0.701128 -0.250308 7 1 0 -1.992256 1.238150 0.501978 8 1 0 0.243296 2.481403 0.405436 9 1 0 1.838214 1.240162 -1.038705 10 1 0 0.285434 -2.479251 0.394351 11 1 0 -1.974742 -1.254886 0.519519 12 1 0 0.074134 -1.044550 1.479421 13 1 0 1.857134 -1.205829 -1.046494 14 1 0 -1.287757 -1.258545 -1.164437 15 1 0 -1.296906 1.227485 -1.179048 16 1 0 0.051114 1.035298 1.479539 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4007784 3.8673002 2.4558804 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 144.0571424015 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise1\product_minimisedTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.000146 0.000427 -0.003589 Ang= -0.41 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) = 0.112863435598 A.U. after 13 cycles NFock= 12 Conv=0.88D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000426162 0.000314171 -0.000037710 2 6 0.000192976 -0.000423731 0.000156502 3 6 0.000292104 0.000290132 -0.000392365 4 6 -0.000260683 -0.000439351 0.000400810 5 6 -0.000129507 0.000019509 -0.000362088 6 6 0.000571105 0.000253325 0.000129223 7 1 -0.000025732 -0.000129859 -0.000017385 8 1 -0.000009543 0.000089082 -0.000022722 9 1 -0.000003068 0.000055348 -0.000031824 10 1 0.000047198 0.000005050 0.000050577 11 1 0.000065954 -0.000074040 0.000004123 12 1 -0.000053160 0.000057609 -0.000015243 13 1 -0.000006287 0.000019283 0.000024992 14 1 -0.000037504 -0.000048393 -0.000075647 15 1 -0.000071423 -0.000080328 0.000006627 16 1 -0.000146269 0.000092194 0.000182130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000571105 RMS 0.000202076 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000464692 RMS 0.000097702 Search for a saddle point. Step number 51 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 39 40 41 42 43 44 46 47 48 49 50 51 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 0 0 0 Eigenvalues --- -0.07092 0.00118 0.00772 0.00936 0.01117 Eigenvalues --- 0.01878 0.02038 0.02497 0.02688 0.02898 Eigenvalues --- 0.02965 0.03527 0.03666 0.03741 0.04220 Eigenvalues --- 0.05029 0.05379 0.05559 0.06047 0.06536 Eigenvalues --- 0.06813 0.07947 0.09561 0.10474 0.10553 Eigenvalues --- 0.11207 0.11859 0.12553 0.23944 0.23997 Eigenvalues --- 0.24136 0.24208 0.25279 0.25649 0.25889 Eigenvalues --- 0.26471 0.26916 0.27441 0.45205 0.47348 Eigenvalues --- 0.48141 0.72235 Eigenvectors required to have negative eigenvalues: R1 R12 D31 D17 R2 1 -0.63863 -0.54351 -0.19107 0.19037 0.14526 D15 D23 R5 D24 D34 1 -0.12756 0.12101 0.11335 0.10802 -0.10498 RFO step: Lambda0=1.200605703D-06 Lambda=-7.15444913D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00500846 RMS(Int)= 0.00001330 Iteration 2 RMS(Cart)= 0.00001657 RMS(Int)= 0.00000420 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000420 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.99083 -0.00006 0.00000 0.00367 0.00367 3.99450 R2 2.61092 0.00046 0.00000 0.00027 0.00026 2.61118 R3 2.04613 0.00006 0.00000 0.00012 0.00012 2.04625 R4 2.04737 0.00001 0.00000 -0.00014 -0.00014 2.04723 R5 2.60744 0.00027 0.00000 -0.00001 -0.00001 2.60743 R6 2.04437 0.00001 0.00000 0.00020 0.00020 2.04456 R7 2.05143 0.00011 0.00000 0.00004 0.00004 2.05147 R8 2.66654 -0.00025 0.00000 0.00015 0.00015 2.66670 R9 2.05914 0.00005 0.00000 0.00000 0.00000 2.05914 R10 2.60850 -0.00034 0.00000 -0.00107 -0.00107 2.60743 R11 2.05893 -0.00001 0.00000 0.00025 0.00025 2.05918 R12 3.99677 -0.00021 0.00000 0.00090 0.00089 3.99766 R13 2.04441 0.00004 0.00000 0.00012 0.00012 2.04452 R14 2.05122 0.00000 0.00000 0.00013 0.00013 2.05135 R15 2.04604 0.00007 0.00000 0.00008 0.00008 2.04612 R16 2.04702 0.00004 0.00000 0.00016 0.00016 2.04718 A1 1.91722 -0.00005 0.00000 0.00059 0.00057 1.91779 A2 1.56188 0.00007 0.00000 0.00193 0.00193 1.56381 A3 1.57572 0.00004 0.00000 -0.00271 -0.00270 1.57302 A4 2.11031 0.00000 0.00000 -0.00034 -0.00034 2.10997 A5 2.10469 0.00001 0.00000 0.00093 0.00093 2.10561 A6 1.99388 -0.00003 0.00000 -0.00058 -0.00058 1.99330 A7 1.74431 -0.00005 0.00000 0.00024 0.00023 1.74454 A8 1.78104 0.00004 0.00000 0.00046 0.00047 1.78151 A9 1.52490 0.00016 0.00000 0.00053 0.00053 1.52543 A10 2.11228 -0.00004 0.00000 -0.00120 -0.00120 2.11108 A11 2.12347 0.00003 0.00000 0.00158 0.00158 2.12504 A12 1.97929 -0.00004 0.00000 -0.00078 -0.00078 1.97851 A13 2.10769 -0.00018 0.00000 -0.00081 -0.00081 2.10688 A14 2.09615 0.00012 0.00000 0.00072 0.00072 2.09687 A15 2.06520 0.00006 0.00000 0.00029 0.00029 2.06550 A16 2.10567 0.00027 0.00000 0.00112 0.00112 2.10679 A17 2.06620 -0.00013 0.00000 -0.00078 -0.00077 2.06543 A18 2.09720 -0.00014 0.00000 -0.00040 -0.00040 2.09680 A19 1.74584 -0.00001 0.00000 -0.00195 -0.00196 1.74388 A20 2.11023 0.00002 0.00000 0.00063 0.00063 2.11086 A21 2.12580 -0.00004 0.00000 -0.00052 -0.00052 2.12527 A22 1.78063 -0.00001 0.00000 0.00084 0.00085 1.78148 A23 1.52467 0.00005 0.00000 0.00073 0.00073 1.52541 A24 1.97875 0.00001 0.00000 0.00007 0.00007 1.97882 A25 1.91899 -0.00007 0.00000 -0.00091 -0.00093 1.91806 A26 2.10931 0.00002 0.00000 0.00076 0.00076 2.11007 A27 2.10669 -0.00004 0.00000 -0.00099 -0.00099 2.10570 A28 1.56571 0.00005 0.00000 -0.00132 -0.00131 1.56440 A29 1.56859 0.00006 0.00000 0.00301 0.00302 1.57161 A30 1.99337 0.00000 0.00000 -0.00005 -0.00005 1.99332 D1 0.91748 0.00000 0.00000 -0.00804 -0.00805 0.90944 D2 3.09777 -0.00005 0.00000 -0.00908 -0.00909 3.08869 D3 -1.20659 -0.00005 0.00000 -0.00975 -0.00975 -1.21634 D4 3.06224 0.00003 0.00000 -0.00746 -0.00746 3.05478 D5 -1.04066 -0.00003 0.00000 -0.00850 -0.00850 -1.04916 D6 0.93817 -0.00003 0.00000 -0.00917 -0.00917 0.92900 D7 -1.22709 -0.00001 0.00000 -0.00802 -0.00802 -1.23512 D8 0.95320 -0.00006 0.00000 -0.00906 -0.00906 0.94413 D9 2.93202 -0.00006 0.00000 -0.00973 -0.00973 2.92229 D10 -0.01124 0.00000 0.00000 0.01037 0.01037 -0.00087 D11 1.77169 0.00003 0.00000 0.00846 0.00845 1.78014 D12 -1.79650 -0.00001 0.00000 0.00767 0.00768 -1.78882 D13 -1.78859 -0.00005 0.00000 0.00770 0.00770 -1.78089 D14 -0.00566 -0.00003 0.00000 0.00578 0.00578 0.00012 D15 2.70933 -0.00007 0.00000 0.00500 0.00501 2.71434 D16 1.78083 0.00002 0.00000 0.00781 0.00781 1.78864 D17 -2.71943 0.00004 0.00000 0.00590 0.00590 -2.71353 D18 -0.00443 0.00000 0.00000 0.00512 0.00512 0.00069 D19 -1.04054 -0.00008 0.00000 -0.00019 -0.00018 -1.04072 D20 1.91814 -0.00004 0.00000 0.00116 0.00116 1.91930 D21 -2.97176 -0.00007 0.00000 -0.00043 -0.00043 -2.97219 D22 -0.01308 -0.00003 0.00000 0.00091 0.00091 -0.01217 D23 0.58366 0.00008 0.00000 0.00092 0.00093 0.58459 D24 -2.74084 0.00012 0.00000 0.00227 0.00227 -2.73857 D25 -0.00289 0.00005 0.00000 0.00226 0.00226 -0.00063 D26 2.95929 0.00008 0.00000 0.00188 0.00187 2.96116 D27 -2.96474 0.00000 0.00000 0.00089 0.00090 -2.96384 D28 -0.00257 0.00003 0.00000 0.00051 0.00051 -0.00206 D29 1.03871 0.00007 0.00000 0.00157 0.00156 1.04027 D30 2.96965 0.00005 0.00000 0.00150 0.00149 2.97115 D31 -0.58667 0.00002 0.00000 0.00203 0.00203 -0.58464 D32 -1.92029 0.00003 0.00000 0.00200 0.00199 -1.91829 D33 0.01066 0.00002 0.00000 0.00192 0.00192 0.01258 D34 2.73752 -0.00002 0.00000 0.00246 0.00246 2.73998 D35 -0.89902 0.00001 0.00000 -0.00893 -0.00893 -0.90795 D36 -3.04472 -0.00002 0.00000 -0.00899 -0.00899 -3.05371 D37 1.24507 -0.00001 0.00000 -0.00892 -0.00892 1.23615 D38 -3.07752 0.00000 0.00000 -0.00918 -0.00918 -3.08669 D39 1.05996 -0.00003 0.00000 -0.00923 -0.00924 1.05073 D40 -0.93342 -0.00003 0.00000 -0.00917 -0.00917 -0.94259 D41 1.22747 -0.00002 0.00000 -0.00944 -0.00944 1.21802 D42 -0.91824 -0.00005 0.00000 -0.00950 -0.00950 -0.92774 D43 -2.91163 -0.00005 0.00000 -0.00943 -0.00943 -2.92106 Item Value Threshold Converged? Maximum Force 0.000465 0.000450 NO RMS Force 0.000098 0.000300 YES Maximum Displacement 0.016320 0.001800 NO RMS Displacement 0.005010 0.001200 NO Predicted change in Energy=-2.984067D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.733407 -1.676392 -0.295479 2 6 0 -1.409688 0.229865 0.318503 3 6 0 -0.602038 1.032050 -0.461262 4 6 0 0.803188 0.963531 -0.351691 5 6 0 1.399012 0.093396 0.538074 6 6 0 0.642466 -1.744163 -0.187344 7 1 0 -1.372800 -2.134533 0.448702 8 1 0 -2.473490 0.163192 0.132846 9 1 0 -1.029472 1.602256 -1.285580 10 1 0 2.467086 -0.077936 0.517987 11 1 0 1.110294 -2.256877 0.643701 12 1 0 0.941379 -0.151290 1.491523 13 1 0 1.406023 1.481910 -1.096845 14 1 0 1.270404 -1.656917 -1.065789 15 1 0 -1.205163 -1.535607 -1.260503 16 1 0 -1.130678 -0.051294 1.329250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.113799 0.000000 3 C 2.716689 1.379794 0.000000 4 C 3.055074 2.425747 1.411156 0.000000 5 C 2.893816 2.820573 2.425684 1.379790 0.000000 6 C 1.381779 2.892059 3.054698 2.717433 2.115471 7 H 1.082830 2.368268 3.383690 3.869568 3.557330 8 H 2.568155 1.081937 2.147140 3.407630 3.894272 9 H 3.437658 2.145018 1.089649 2.153779 3.391151 10 H 3.668780 3.894087 3.407421 2.146986 1.081915 11 H 2.149013 3.555271 3.869117 3.384693 2.370295 12 H 2.885173 2.654953 2.756048 2.158555 1.085525 13 H 3.897977 3.391026 2.153752 1.089670 2.144989 14 H 2.146862 3.557964 3.331971 2.755898 2.377501 15 H 1.083350 2.377390 2.755977 3.332432 3.559531 16 H 2.332062 1.085591 2.158478 2.755952 2.654473 6 7 8 9 10 6 C 0.000000 7 H 2.149009 0.000000 8 H 3.667384 2.567260 0.000000 9 H 3.898720 4.133909 2.483551 0.000000 10 H 2.569639 4.356503 4.961428 4.278062 0.000000 11 H 1.082762 2.493742 4.354448 4.815977 2.569917 12 H 2.333492 3.221204 3.688663 3.830337 1.811335 13 H 3.437696 4.815520 4.278058 2.445760 2.483275 14 H 1.083321 3.083557 4.332005 3.994990 2.536450 15 H 2.146835 1.818845 2.536926 3.142878 4.332811 16 H 2.882690 2.274615 1.811224 3.095450 3.688193 11 12 13 14 15 11 H 0.000000 12 H 2.276144 0.000000 13 H 4.134668 3.095624 0.000000 14 H 1.818775 2.985802 3.141909 0.000000 15 H 3.083434 3.754681 3.993806 2.486174 0.000000 16 H 3.218157 2.080806 3.830340 3.752257 2.985893 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 -1.459393 0.684773 -0.254180 2 6 0 0.372643 1.411553 0.509748 3 6 0 1.256995 0.711215 -0.284783 4 6 0 1.263680 -0.699925 -0.285211 5 6 0 0.386458 -1.408987 0.509480 6 6 0 -1.453570 -0.696993 -0.253787 7 1 0 -1.989310 1.238715 0.510580 8 1 0 0.254413 2.481548 0.401484 9 1 0 1.841564 1.231550 -1.042982 10 1 0 0.277696 -2.479826 0.399871 11 1 0 -1.978830 -1.255005 0.511131 12 1 0 0.069521 -1.040981 1.480298 13 1 0 1.851621 -1.214188 -1.044975 14 1 0 -1.287563 -1.248789 -1.171145 15 1 0 -1.298658 1.237360 -1.172036 16 1 0 0.058664 1.039796 1.480172 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992050 3.8659895 2.4554701 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 144.0453233814 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise1\product_minimisedTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000109 -0.000226 0.001656 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) = 0.112860369746 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000024911 0.000037949 0.000023922 2 6 -0.000004911 -0.000024086 0.000038401 3 6 0.000095942 0.000064855 0.000002264 4 6 -0.000094959 -0.000093097 -0.000024750 5 6 -0.000020173 -0.000012461 -0.000044381 6 6 0.000047262 0.000027778 -0.000010921 7 1 -0.000002776 -0.000027128 -0.000016443 8 1 0.000002627 -0.000004850 -0.000010650 9 1 0.000001814 -0.000021648 -0.000022743 10 1 -0.000002660 -0.000022509 0.000015846 11 1 0.000015678 0.000033670 0.000016093 12 1 -0.000003070 -0.000017051 -0.000010356 13 1 -0.000002621 0.000030370 0.000022016 14 1 0.000004547 -0.000000987 0.000005000 15 1 -0.000006480 0.000017317 0.000008901 16 1 -0.000005311 0.000011878 0.000007801 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095942 RMS 0.000032000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000090649 RMS 0.000017233 Search for a saddle point. Step number 52 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 39 40 41 42 43 44 46 47 48 49 50 51 52 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 0 0 0 0 Eigenvalues --- -0.07328 0.00151 0.00764 0.00930 0.01073 Eigenvalues --- 0.01873 0.02055 0.02432 0.02693 0.02889 Eigenvalues --- 0.02962 0.03524 0.03640 0.03745 0.04245 Eigenvalues --- 0.05035 0.05380 0.05556 0.06076 0.06533 Eigenvalues --- 0.06811 0.07994 0.09536 0.10479 0.10559 Eigenvalues --- 0.11188 0.11925 0.12415 0.23944 0.23998 Eigenvalues --- 0.24143 0.24210 0.25281 0.25648 0.25892 Eigenvalues --- 0.26473 0.26918 0.27447 0.45253 0.47353 Eigenvalues --- 0.48317 0.72212 Eigenvectors required to have negative eigenvalues: R1 R12 D17 D31 R2 1 0.64207 0.54444 -0.18884 0.18817 -0.14733 D23 D15 R5 D34 D24 1 -0.12597 0.12586 -0.11537 0.11007 -0.10594 RFO step: Lambda0=3.333845231D-08 Lambda=-2.19475600D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00028417 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.99450 -0.00001 0.00000 0.00083 0.00083 3.99533 R2 2.61118 0.00003 0.00000 0.00000 0.00000 2.61118 R3 2.04625 0.00000 0.00000 -0.00001 -0.00001 2.04624 R4 2.04723 0.00000 0.00000 -0.00001 -0.00001 2.04722 R5 2.60743 0.00003 0.00000 -0.00004 -0.00004 2.60739 R6 2.04456 0.00000 0.00000 0.00000 0.00000 2.04456 R7 2.05147 0.00000 0.00000 -0.00002 -0.00002 2.05145 R8 2.66670 -0.00008 0.00000 -0.00002 -0.00002 2.66668 R9 2.05914 0.00001 0.00000 0.00001 0.00001 2.05915 R10 2.60743 -0.00002 0.00000 -0.00011 -0.00011 2.60731 R11 2.05918 0.00000 0.00000 0.00002 0.00002 2.05920 R12 3.99766 -0.00009 0.00000 -0.00040 -0.00040 3.99726 R13 2.04452 0.00000 0.00000 0.00000 0.00000 2.04453 R14 2.05135 0.00000 0.00000 0.00003 0.00003 2.05138 R15 2.04612 0.00000 0.00000 0.00004 0.00004 2.04616 R16 2.04718 0.00000 0.00000 0.00001 0.00001 2.04719 A1 1.91779 0.00000 0.00000 0.00003 0.00003 1.91782 A2 1.56381 0.00001 0.00000 0.00009 0.00009 1.56390 A3 1.57302 -0.00001 0.00000 -0.00038 -0.00038 1.57264 A4 2.10997 0.00000 0.00000 0.00012 0.00012 2.11009 A5 2.10561 0.00000 0.00000 0.00006 0.00006 2.10567 A6 1.99330 0.00000 0.00000 -0.00009 -0.00009 1.99321 A7 1.74454 -0.00002 0.00000 -0.00031 -0.00031 1.74423 A8 1.78151 0.00000 0.00000 -0.00008 -0.00008 1.78143 A9 1.52543 0.00002 0.00000 0.00017 0.00017 1.52560 A10 2.11108 0.00000 0.00000 -0.00003 -0.00003 2.11105 A11 2.12504 0.00000 0.00000 0.00014 0.00014 2.12518 A12 1.97851 0.00000 0.00000 -0.00001 -0.00001 1.97850 A13 2.10688 -0.00001 0.00000 -0.00012 -0.00012 2.10676 A14 2.09687 0.00001 0.00000 0.00006 0.00006 2.09693 A15 2.06550 0.00000 0.00000 0.00002 0.00002 2.06551 A16 2.10679 0.00003 0.00000 0.00014 0.00014 2.10693 A17 2.06543 -0.00001 0.00000 -0.00005 -0.00005 2.06537 A18 2.09680 -0.00001 0.00000 -0.00001 -0.00001 2.09679 A19 1.74388 0.00000 0.00000 0.00002 0.00002 1.74390 A20 2.11086 0.00001 0.00000 0.00020 0.00020 2.11106 A21 2.12527 0.00000 0.00000 -0.00010 -0.00010 2.12518 A22 1.78148 -0.00002 0.00000 -0.00003 -0.00003 1.78145 A23 1.52541 -0.00001 0.00000 -0.00014 -0.00014 1.52526 A24 1.97882 -0.00001 0.00000 -0.00005 -0.00005 1.97877 A25 1.91806 -0.00001 0.00000 -0.00009 -0.00009 1.91797 A26 2.11007 0.00001 0.00000 0.00006 0.00006 2.11012 A27 2.10570 0.00001 0.00000 -0.00001 -0.00001 2.10569 A28 1.56440 -0.00001 0.00000 -0.00015 -0.00015 1.56425 A29 1.57161 0.00000 0.00000 0.00019 0.00019 1.57180 A30 1.99332 -0.00001 0.00000 -0.00002 -0.00002 1.99329 D1 0.90944 0.00000 0.00000 -0.00002 -0.00002 0.90942 D2 3.08869 -0.00001 0.00000 -0.00020 -0.00020 3.08849 D3 -1.21634 0.00000 0.00000 -0.00017 -0.00017 -1.21652 D4 3.05478 0.00000 0.00000 0.00016 0.00016 3.05493 D5 -1.04916 0.00000 0.00000 -0.00003 -0.00003 -1.04919 D6 0.92900 0.00000 0.00000 0.00000 0.00000 0.92900 D7 -1.23512 0.00000 0.00000 0.00007 0.00007 -1.23505 D8 0.94413 -0.00001 0.00000 -0.00011 -0.00011 0.94402 D9 2.92229 0.00000 0.00000 -0.00009 -0.00009 2.92220 D10 -0.00087 0.00000 0.00000 0.00019 0.00019 -0.00068 D11 1.78014 -0.00001 0.00000 -0.00003 -0.00003 1.78011 D12 -1.78882 0.00001 0.00000 0.00002 0.00002 -1.78881 D13 -1.78089 -0.00001 0.00000 0.00000 0.00000 -1.78089 D14 0.00012 -0.00003 0.00000 -0.00023 -0.00023 -0.00011 D15 2.71434 -0.00001 0.00000 -0.00018 -0.00018 2.71416 D16 1.78864 -0.00001 0.00000 -0.00023 -0.00023 1.78841 D17 -2.71353 -0.00002 0.00000 -0.00046 -0.00046 -2.71399 D18 0.00069 0.00000 0.00000 -0.00041 -0.00041 0.00028 D19 -1.04072 0.00000 0.00000 -0.00019 -0.00019 -1.04091 D20 1.91930 -0.00001 0.00000 -0.00046 -0.00046 1.91885 D21 -2.97219 0.00001 0.00000 0.00014 0.00014 -2.97205 D22 -0.01217 0.00000 0.00000 -0.00012 -0.00012 -0.01229 D23 0.58459 0.00001 0.00000 -0.00015 -0.00015 0.58444 D24 -2.73857 0.00000 0.00000 -0.00042 -0.00042 -2.73900 D25 -0.00063 0.00001 0.00000 0.00041 0.00041 -0.00022 D26 2.96116 0.00003 0.00000 0.00084 0.00084 2.96201 D27 -2.96384 0.00002 0.00000 0.00067 0.00067 -2.96318 D28 -0.00206 0.00003 0.00000 0.00110 0.00110 -0.00095 D29 1.04027 0.00002 0.00000 0.00011 0.00011 1.04038 D30 2.97115 0.00000 0.00000 0.00016 0.00016 2.97131 D31 -0.58464 0.00002 0.00000 0.00028 0.00028 -0.58436 D32 -1.91829 0.00000 0.00000 -0.00034 -0.00034 -1.91863 D33 0.01258 -0.00001 0.00000 -0.00028 -0.00028 0.01230 D34 2.73998 0.00001 0.00000 -0.00016 -0.00016 2.73982 D35 -0.90795 0.00000 0.00000 -0.00020 -0.00020 -0.90815 D36 -3.05371 0.00000 0.00000 -0.00017 -0.00017 -3.05389 D37 1.23615 0.00000 0.00000 -0.00015 -0.00015 1.23600 D38 -3.08669 -0.00001 0.00000 -0.00041 -0.00041 -3.08710 D39 1.05073 -0.00001 0.00000 -0.00038 -0.00038 1.05034 D40 -0.94259 -0.00001 0.00000 -0.00036 -0.00036 -0.94295 D41 1.21802 0.00000 0.00000 -0.00032 -0.00032 1.21770 D42 -0.92774 0.00000 0.00000 -0.00030 -0.00030 -0.92804 D43 -2.92106 0.00000 0.00000 -0.00027 -0.00027 -2.92133 Item Value Threshold Converged? Maximum Force 0.000091 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.000916 0.001800 YES RMS Displacement 0.000284 0.001200 YES Predicted change in Energy=-9.306953D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1138 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3818 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0828 -DE/DX = 0.0 ! ! R4 R(1,15) 1.0833 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3798 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0819 -DE/DX = 0.0 ! ! R7 R(2,16) 1.0856 -DE/DX = 0.0 ! ! R8 R(3,4) 1.4112 -DE/DX = -0.0001 ! ! R9 R(3,9) 1.0896 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3798 -DE/DX = 0.0 ! ! R11 R(4,13) 1.0897 -DE/DX = 0.0 ! ! R12 R(5,6) 2.1155 -DE/DX = -0.0001 ! ! R13 R(5,10) 1.0819 -DE/DX = 0.0 ! ! R14 R(5,12) 1.0855 -DE/DX = 0.0 ! ! R15 R(6,11) 1.0828 -DE/DX = 0.0 ! ! R16 R(6,14) 1.0833 -DE/DX = 0.0 ! ! A1 A(2,1,6) 109.881 -DE/DX = 0.0 ! ! A2 A(2,1,7) 89.5998 -DE/DX = 0.0 ! ! A3 A(2,1,15) 90.1275 -DE/DX = 0.0 ! ! A4 A(6,1,7) 120.8923 -DE/DX = 0.0 ! ! A5 A(6,1,15) 120.6427 -DE/DX = 0.0 ! ! A6 A(7,1,15) 114.2075 -DE/DX = 0.0 ! ! A7 A(1,2,3) 99.9551 -DE/DX = 0.0 ! ! A8 A(1,2,8) 102.073 -DE/DX = 0.0 ! ! A9 A(1,2,16) 87.4006 -DE/DX = 0.0 ! ! A10 A(3,2,8) 120.9562 -DE/DX = 0.0 ! ! A11 A(3,2,16) 121.756 -DE/DX = 0.0 ! ! A12 A(8,2,16) 113.3602 -DE/DX = 0.0 ! ! A13 A(2,3,4) 120.7153 -DE/DX = 0.0 ! ! A14 A(2,3,9) 120.1419 -DE/DX = 0.0 ! ! A15 A(4,3,9) 118.3442 -DE/DX = 0.0 ! ! A16 A(3,4,5) 120.7104 -DE/DX = 0.0 ! ! A17 A(3,4,13) 118.3402 -DE/DX = 0.0 ! ! A18 A(5,4,13) 120.1378 -DE/DX = 0.0 ! ! A19 A(4,5,6) 99.9171 -DE/DX = 0.0 ! ! A20 A(4,5,10) 120.9434 -DE/DX = 0.0 ! ! A21 A(4,5,12) 121.7691 -DE/DX = 0.0 ! ! A22 A(6,5,10) 102.0712 -DE/DX = 0.0 ! ! A23 A(6,5,12) 87.3993 -DE/DX = 0.0 ! ! A24 A(10,5,12) 113.378 -DE/DX = 0.0 ! ! A25 A(1,6,5) 109.897 -DE/DX = 0.0 ! ! A26 A(1,6,11) 120.898 -DE/DX = 0.0 ! ! A27 A(1,6,14) 120.6476 -DE/DX = 0.0 ! ! A28 A(5,6,11) 89.6337 -DE/DX = 0.0 ! ! A29 A(5,6,14) 90.0464 -DE/DX = 0.0 ! ! A30 A(11,6,14) 114.2086 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 52.1069 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 176.9687 -DE/DX = 0.0 ! ! D3 D(6,1,2,16) -69.6914 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 175.0258 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -60.1124 -DE/DX = 0.0 ! ! D6 D(7,1,2,16) 53.2276 -DE/DX = 0.0 ! ! D7 D(15,1,2,3) -70.767 -DE/DX = 0.0 ! ! D8 D(15,1,2,8) 54.0948 -DE/DX = 0.0 ! ! D9 D(15,1,2,16) 167.4348 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) -0.0498 -DE/DX = 0.0 ! ! D11 D(2,1,6,11) 101.9947 -DE/DX = 0.0 ! ! D12 D(2,1,6,14) -102.4921 -DE/DX = 0.0 ! ! D13 D(7,1,6,5) -102.0376 -DE/DX = 0.0 ! ! D14 D(7,1,6,11) 0.0069 -DE/DX = 0.0 ! ! D15 D(7,1,6,14) 155.5201 -DE/DX = 0.0 ! ! D16 D(15,1,6,5) 102.4817 -DE/DX = 0.0 ! ! D17 D(15,1,6,11) -155.4738 -DE/DX = 0.0 ! ! D18 D(15,1,6,14) 0.0394 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) -59.6289 -DE/DX = 0.0 ! ! D20 D(1,2,3,9) 109.9679 -DE/DX = 0.0 ! ! D21 D(8,2,3,4) -170.2941 -DE/DX = 0.0 ! ! D22 D(8,2,3,9) -0.6973 -DE/DX = 0.0 ! ! D23 D(16,2,3,4) 33.4945 -DE/DX = 0.0 ! ! D24 D(16,2,3,9) -156.9087 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -0.0358 -DE/DX = 0.0 ! ! D26 D(2,3,4,13) 169.662 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) -169.8158 -DE/DX = 0.0 ! ! D28 D(9,3,4,13) -0.1179 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 59.6032 -DE/DX = 0.0 ! ! D30 D(3,4,5,10) 170.2341 -DE/DX = 0.0 ! ! D31 D(3,4,5,12) -33.4976 -DE/DX = 0.0 ! ! D32 D(13,4,5,6) -109.91 -DE/DX = 0.0 ! ! D33 D(13,4,5,10) 0.7209 -DE/DX = 0.0 ! ! D34 D(13,4,5,12) 156.9892 -DE/DX = 0.0 ! ! D35 D(4,5,6,1) -52.0217 -DE/DX = 0.0 ! ! D36 D(4,5,6,11) -174.9649 -DE/DX = 0.0 ! ! D37 D(4,5,6,14) 70.8262 -DE/DX = 0.0 ! ! D38 D(10,5,6,1) -176.8545 -DE/DX = 0.0 ! ! D39 D(10,5,6,11) 60.2022 -DE/DX = 0.0 ! ! D40 D(10,5,6,14) -54.0066 -DE/DX = 0.0 ! ! D41 D(12,5,6,1) 69.7876 -DE/DX = 0.0 ! ! D42 D(12,5,6,11) -53.1556 -DE/DX = 0.0 ! ! D43 D(12,5,6,14) -167.3644 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.733407 -1.676392 -0.295479 2 6 0 -1.409688 0.229865 0.318503 3 6 0 -0.602038 1.032050 -0.461262 4 6 0 0.803188 0.963531 -0.351691 5 6 0 1.399012 0.093396 0.538074 6 6 0 0.642466 -1.744163 -0.187344 7 1 0 -1.372800 -2.134533 0.448702 8 1 0 -2.473490 0.163192 0.132846 9 1 0 -1.029472 1.602256 -1.285580 10 1 0 2.467086 -0.077936 0.517987 11 1 0 1.110294 -2.256877 0.643701 12 1 0 0.941379 -0.151290 1.491523 13 1 0 1.406023 1.481910 -1.096845 14 1 0 1.270404 -1.656917 -1.065789 15 1 0 -1.205163 -1.535607 -1.260503 16 1 0 -1.130678 -0.051294 1.329250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.113799 0.000000 3 C 2.716689 1.379794 0.000000 4 C 3.055074 2.425747 1.411156 0.000000 5 C 2.893816 2.820573 2.425684 1.379790 0.000000 6 C 1.381779 2.892059 3.054698 2.717433 2.115471 7 H 1.082830 2.368268 3.383690 3.869568 3.557330 8 H 2.568155 1.081937 2.147140 3.407630 3.894272 9 H 3.437658 2.145018 1.089649 2.153779 3.391151 10 H 3.668780 3.894087 3.407421 2.146986 1.081915 11 H 2.149013 3.555271 3.869117 3.384693 2.370295 12 H 2.885173 2.654953 2.756048 2.158555 1.085525 13 H 3.897977 3.391026 2.153752 1.089670 2.144989 14 H 2.146862 3.557964 3.331971 2.755898 2.377501 15 H 1.083350 2.377390 2.755977 3.332432 3.559531 16 H 2.332062 1.085591 2.158478 2.755952 2.654473 6 7 8 9 10 6 C 0.000000 7 H 2.149009 0.000000 8 H 3.667384 2.567260 0.000000 9 H 3.898720 4.133909 2.483551 0.000000 10 H 2.569639 4.356503 4.961428 4.278062 0.000000 11 H 1.082762 2.493742 4.354448 4.815977 2.569917 12 H 2.333492 3.221204 3.688663 3.830337 1.811335 13 H 3.437696 4.815520 4.278058 2.445760 2.483275 14 H 1.083321 3.083557 4.332005 3.994990 2.536450 15 H 2.146835 1.818845 2.536926 3.142878 4.332811 16 H 2.882690 2.274615 1.811224 3.095450 3.688193 11 12 13 14 15 11 H 0.000000 12 H 2.276144 0.000000 13 H 4.134668 3.095624 0.000000 14 H 1.818775 2.985802 3.141909 0.000000 15 H 3.083434 3.754681 3.993806 2.486174 0.000000 16 H 3.218157 2.080806 3.830340 3.752257 2.985893 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 -1.459393 0.684773 -0.254180 2 6 0 0.372643 1.411553 0.509748 3 6 0 1.256995 0.711215 -0.284783 4 6 0 1.263680 -0.699925 -0.285211 5 6 0 0.386458 -1.408987 0.509480 6 6 0 -1.453570 -0.696993 -0.253787 7 1 0 -1.989310 1.238715 0.510580 8 1 0 0.254413 2.481548 0.401484 9 1 0 1.841564 1.231550 -1.042982 10 1 0 0.277696 -2.479826 0.399871 11 1 0 -1.978830 -1.255005 0.511131 12 1 0 0.069521 -1.040981 1.480298 13 1 0 1.851621 -1.214188 -1.044975 14 1 0 -1.287563 -1.248789 -1.171145 15 1 0 -1.298658 1.237360 -1.172036 16 1 0 0.058664 1.039796 1.480172 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992050 3.8659895 2.4554701 ********************************************************************** 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 -- -1.05763 -0.95267 -0.92621 -0.80595 -0.75184 Alpha occ. eigenvalues -- -0.65648 -0.61925 -0.58826 -0.53046 -0.51233 Alpha occ. eigenvalues -- -0.50174 -0.46229 -0.46105 -0.44021 -0.42925 Alpha occ. eigenvalues -- -0.32756 -0.32531 Alpha virt. eigenvalues -- 0.01733 0.03065 0.09827 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20969 0.21010 0.21629 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22902 0.23496 0.23825 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24461 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05763 -0.95267 -0.92621 -0.80595 -0.75184 1 1 C 1S 0.27718 0.50644 0.11807 -0.12765 -0.40901 2 1PX 0.04621 -0.04421 0.03263 0.05705 0.03822 3 1PY -0.06261 -0.14401 0.08569 0.08362 -0.27825 4 1PZ 0.01261 -0.00503 0.01101 0.06224 0.00330 5 2 C 1S 0.34956 -0.08823 0.47070 0.36854 0.04159 6 1PX 0.04193 -0.11804 0.05626 -0.05899 0.16499 7 1PY -0.09824 0.03925 0.01137 0.08468 -0.02230 8 1PZ -0.05783 0.03531 -0.05755 0.12109 -0.05048 9 3 C 1S 0.42081 -0.30344 0.28834 -0.26981 0.18300 10 1PX -0.08890 -0.01637 -0.08403 -0.15092 0.01532 11 1PY -0.06888 0.06978 0.20413 0.20308 0.12136 12 1PZ 0.05897 -0.01146 0.06474 0.17734 0.00899 13 4 C 1S 0.42067 -0.30464 -0.28734 -0.26948 -0.18338 14 1PX -0.08947 -0.01527 0.08221 -0.14891 -0.01672 15 1PY 0.06811 -0.06906 0.20516 -0.20483 0.12090 16 1PZ 0.05898 -0.01178 -0.06462 0.17736 -0.00840 17 5 C 1S 0.34917 -0.09048 -0.47046 0.36879 -0.04100 18 1PX 0.04104 -0.11765 -0.05586 -0.05795 -0.16461 19 1PY 0.09865 -0.04037 0.01089 -0.08525 -0.02383 20 1PZ -0.05781 0.03561 0.05753 0.12094 0.05087 21 6 C 1S 0.27698 0.50587 -0.12061 -0.12830 0.40901 22 1PX 0.04561 -0.04554 -0.03301 0.05775 -0.03572 23 1PY 0.06313 0.14402 0.08462 -0.08266 -0.27860 24 1PZ 0.01251 -0.00517 -0.01084 0.06216 -0.00310 25 7 H 1S 0.11330 0.21087 0.07882 -0.01878 -0.28969 26 8 H 1S 0.12154 -0.01579 0.22683 0.21649 -0.00723 27 9 H 1S 0.13873 -0.12338 0.13541 -0.18316 0.11894 28 10 H 1S 0.12138 -0.01685 -0.22679 0.21654 0.00747 29 11 H 1S 0.11316 0.21050 -0.07980 -0.01930 0.28972 30 12 H 1S 0.16143 -0.00823 -0.17528 0.23631 0.03422 31 13 H 1S 0.13870 -0.12389 -0.13498 -0.18297 -0.11929 32 14 H 1S 0.11889 0.19643 -0.08259 -0.05958 0.27196 33 15 H 1S 0.11896 0.19683 0.08150 -0.05925 -0.27195 34 16 H 1S 0.16163 -0.00731 0.17523 0.23625 -0.03374 6 7 8 9 10 O O O O O Eigenvalues -- -0.65648 -0.61925 -0.58826 -0.53046 -0.51233 1 1 C 1S -0.14391 0.01024 -0.00305 -0.02079 0.02213 2 1PX 0.03228 -0.00601 -0.20038 0.10888 0.11818 3 1PY -0.09345 0.09557 0.04395 0.19123 -0.56087 4 1PZ 0.05016 -0.13635 0.42624 -0.22194 -0.02950 5 2 C 1S 0.23976 0.06018 -0.00944 -0.00419 0.02890 6 1PX -0.15052 0.01400 -0.08361 -0.24123 -0.00988 7 1PY 0.11831 0.34639 0.09834 0.04734 0.04765 8 1PZ 0.25307 -0.15518 0.15867 0.30670 0.14831 9 3 C 1S -0.28060 0.00129 0.02520 -0.01997 -0.01965 10 1PX -0.06981 0.12891 0.20803 0.18803 0.13974 11 1PY -0.16708 0.29790 -0.03680 -0.28518 0.05593 12 1PZ 0.11728 -0.23140 -0.13243 -0.16013 -0.07031 13 4 C 1S 0.28062 0.00141 0.02490 -0.01979 -0.01993 14 1PX 0.07115 0.13157 0.20727 0.18515 0.14083 15 1PY -0.16617 -0.29657 0.03902 0.28699 -0.05462 16 1PZ -0.11754 -0.23183 -0.13217 -0.15992 -0.07143 17 5 C 1S -0.23984 0.05999 -0.00901 -0.00422 0.02861 18 1PX 0.14925 0.01705 -0.08257 -0.24057 -0.00974 19 1PY 0.12001 -0.34602 -0.09921 -0.04904 -0.05040 20 1PZ -0.25294 -0.15561 0.15882 0.30698 0.14743 21 6 C 1S 0.14370 0.01047 -0.00307 -0.02069 0.02203 22 1PX -0.03145 -0.00522 -0.19997 0.11061 0.11347 23 1PY -0.09387 -0.09582 -0.04538 -0.19049 0.56184 24 1PZ -0.04929 -0.13635 0.42618 -0.22204 -0.03023 25 7 H 1S -0.07749 -0.02128 0.28223 -0.07446 -0.25503 26 8 H 1S 0.18734 0.26319 0.05766 0.03555 0.03299 27 9 H 1S -0.25965 0.24381 0.13861 0.04723 0.10197 28 10 H 1S -0.18742 0.26306 0.05780 0.03494 0.03475 29 11 H 1S 0.07784 -0.02115 0.28213 -0.07456 -0.25535 30 12 H 1S -0.24391 -0.14811 0.10471 0.23702 0.10474 31 13 H 1S 0.25961 0.24398 0.13806 0.04723 0.10253 32 14 H 1S 0.12450 0.11926 -0.24209 0.19884 -0.16993 33 15 H 1S -0.12500 0.11907 -0.24210 0.19862 -0.17019 34 16 H 1S 0.24396 -0.14802 0.10444 0.23673 0.10588 11 12 13 14 15 O O O O O Eigenvalues -- -0.50174 -0.46229 -0.46105 -0.44021 -0.42925 1 1 C 1S -0.02221 0.01004 0.00125 0.00354 -0.00037 2 1PX 0.00006 -0.30527 0.11434 -0.16768 0.15919 3 1PY -0.00513 0.03269 0.00272 -0.10944 -0.00021 4 1PZ -0.04584 -0.18567 -0.27266 -0.04994 -0.37556 5 2 C 1S -0.05063 -0.00775 0.05264 0.00579 -0.01048 6 1PX -0.08894 0.31144 0.11873 0.07288 -0.10633 7 1PY 0.48444 -0.04594 0.01095 0.33010 -0.05778 8 1PZ -0.11703 0.23162 -0.29087 -0.03703 0.23656 9 3 C 1S -0.06368 0.02414 -0.06523 0.04693 0.02016 10 1PX 0.14355 0.28741 -0.24683 0.04394 0.14702 11 1PY 0.00530 0.18641 -0.02338 -0.38699 -0.00442 12 1PZ -0.20068 0.27348 0.21050 0.19841 -0.13804 13 4 C 1S 0.06374 0.02207 0.06586 0.04699 -0.02040 14 1PX -0.14198 0.28158 0.25561 0.04068 -0.14742 15 1PY 0.00278 -0.18325 -0.02738 0.38719 -0.00633 16 1PZ 0.20185 0.27896 -0.20282 0.19837 0.13701 17 5 C 1S 0.05079 -0.00635 -0.05275 0.00565 0.01054 18 1PX 0.08599 0.31436 -0.10896 0.07555 0.10562 19 1PY 0.48493 0.04668 0.01164 -0.32974 -0.05594 20 1PZ 0.11837 0.22091 0.29842 -0.03770 -0.23697 21 6 C 1S 0.02250 0.00996 -0.00095 0.00357 0.00031 22 1PX -0.00050 -0.30128 -0.12388 -0.16910 -0.15776 23 1PY -0.00192 -0.03536 0.00092 0.10801 -0.00170 24 1PZ 0.04516 -0.19327 0.26696 -0.04852 0.37603 25 7 H 1S -0.03562 0.02799 -0.20500 -0.00938 -0.28247 26 8 H 1S 0.34737 -0.08630 0.05217 0.26960 -0.06274 27 9 H 1S 0.12709 0.05862 -0.27149 -0.22257 0.16214 28 10 H 1S -0.34737 -0.08352 -0.05529 0.26981 0.06237 29 11 H 1S 0.03437 0.02198 0.20583 -0.00833 0.28232 30 12 H 1S 0.18688 0.08747 0.20211 -0.15859 -0.18434 31 13 H 1S -0.12665 0.05023 0.27370 -0.22237 -0.16168 32 14 H 1S -0.02488 0.09437 -0.19844 -0.03191 -0.27942 33 15 H 1S 0.02412 0.08891 0.20109 -0.03078 0.27944 34 16 H 1S -0.18653 0.09501 -0.19868 -0.15833 0.18468 16 17 18 19 20 O O V V V Eigenvalues -- -0.32756 -0.32531 0.01733 0.03065 0.09827 1 1 C 1S -0.02242 0.07617 0.04498 0.07046 0.05862 2 1PX 0.23764 0.46724 0.21107 0.48794 0.34858 3 1PY -0.01743 0.10296 0.04274 0.07271 0.05793 4 1PZ 0.11638 0.18089 0.08965 0.19730 0.14649 5 2 C 1S 0.05576 -0.04681 -0.08135 -0.01870 -0.04938 6 1PX -0.46508 0.05436 0.47892 -0.02753 0.34786 7 1PY -0.16027 0.04501 0.14665 0.00717 0.09977 8 1PZ -0.26607 -0.03173 0.28388 -0.01986 0.18021 9 3 C 1S 0.00080 0.00625 -0.00420 0.01670 -0.05364 10 1PX -0.19167 0.34977 -0.23011 0.34222 -0.30342 11 1PY -0.03518 0.02482 -0.04841 0.01048 -0.00416 12 1PZ -0.24155 0.30738 -0.21057 0.29174 -0.29890 13 4 C 1S -0.00013 0.00652 -0.00430 -0.01690 0.05375 14 1PX 0.22092 0.33320 -0.22749 -0.34506 0.30376 15 1PY -0.03521 -0.01897 0.04630 0.00813 -0.00161 16 1PZ 0.26626 0.28564 -0.20746 -0.29354 0.29820 17 5 C 1S -0.05930 -0.04204 -0.08138 0.01774 0.04924 18 1PX 0.47005 0.01582 0.48061 0.03285 -0.34806 19 1PY -0.15960 -0.03153 -0.14277 0.00575 0.09667 20 1PZ 0.26232 -0.05334 0.28339 0.02312 -0.17963 21 6 C 1S 0.02858 0.07400 0.04580 -0.06984 -0.05843 22 1PX -0.19810 0.48640 0.21738 -0.48620 -0.34848 23 1PY -0.02771 -0.09690 -0.04161 0.06796 0.05480 24 1PZ -0.10131 0.19021 0.09208 -0.19651 -0.14638 25 7 H 1S -0.05183 0.01224 0.04888 -0.04279 0.00089 26 8 H 1S -0.04095 0.01036 0.00717 -0.00186 -0.02130 27 9 H 1S 0.05333 -0.00896 -0.03350 -0.01105 0.00079 28 10 H 1S 0.04167 0.00706 0.00706 0.00184 0.02124 29 11 H 1S 0.05253 0.00792 0.04823 0.04335 -0.00066 30 12 H 1S -0.01064 -0.09658 0.01164 0.07276 -0.01733 31 13 H 1S -0.05409 -0.00432 -0.03362 0.01094 -0.00123 32 14 H 1S 0.07659 0.02033 0.04255 0.03148 0.00199 33 15 H 1S -0.07465 0.02660 0.04295 -0.03112 -0.00195 34 16 H 1S 0.00253 -0.09741 0.01242 -0.07281 0.01735 21 22 23 24 25 V V V V V Eigenvalues -- 0.18495 0.19366 0.20969 0.21010 0.21629 1 1 C 1S -0.01088 0.00310 -0.20480 -0.02702 0.01615 2 1PX -0.00036 0.01148 -0.07254 0.17160 0.00042 3 1PY 0.02362 0.00186 0.62745 -0.01476 0.01644 4 1PZ -0.00047 -0.00450 -0.02244 -0.39988 -0.04775 5 2 C 1S -0.03948 -0.14414 0.02934 -0.01847 0.14446 6 1PX -0.13101 -0.22083 0.00105 -0.00943 0.11029 7 1PY 0.22536 0.08831 0.00175 0.03999 -0.40351 8 1PZ 0.02700 0.31202 0.00574 -0.01823 0.08119 9 3 C 1S -0.14344 0.07229 0.00617 0.02421 -0.24083 10 1PX -0.05982 -0.29746 -0.00651 -0.00135 0.07197 11 1PY 0.56892 0.06100 -0.03721 0.01690 -0.15003 12 1PZ 0.04749 0.29491 -0.00634 0.00460 -0.06903 13 4 C 1S 0.14340 0.07216 -0.00647 0.02396 -0.24315 14 1PX 0.05457 -0.29606 0.00677 -0.00102 0.07244 15 1PY 0.56956 -0.06361 -0.03691 -0.01755 0.15137 16 1PZ -0.04726 0.29538 0.00631 0.00459 -0.07011 17 5 C 1S 0.03959 -0.14395 -0.02898 -0.01885 0.14599 18 1PX 0.12909 -0.21973 -0.00104 -0.00898 0.10838 19 1PY 0.22643 -0.09051 0.00212 -0.03999 0.40444 20 1PZ -0.02703 0.31171 -0.00535 -0.01838 0.07880 21 6 C 1S 0.01090 0.00310 0.20554 -0.02283 0.01622 22 1PX 0.00014 0.01136 0.06389 0.17259 0.00056 23 1PY 0.02363 -0.00186 0.62745 0.02783 -0.01594 24 1PZ 0.00052 -0.00452 0.02959 -0.39876 -0.04766 25 7 H 1S -0.00913 0.00537 -0.16948 0.41117 0.02791 26 8 H 1S -0.24701 0.04549 -0.02648 -0.02849 0.29896 27 9 H 1S -0.11078 0.31061 0.01466 -0.02064 0.16606 28 10 H 1S 0.24680 0.04546 0.02662 -0.02802 0.29768 29 11 H 1S 0.00904 0.00532 0.16143 0.41362 0.02808 30 12 H 1S -0.07505 -0.20573 0.01924 0.03875 -0.28514 31 13 H 1S 0.11066 0.31074 -0.01430 -0.02086 0.16641 32 14 H 1S 0.00332 -0.00749 0.16995 -0.36403 -0.06321 33 15 H 1S -0.00327 -0.00741 -0.16332 -0.36739 -0.06344 34 16 H 1S 0.07523 -0.20590 -0.01984 0.03850 -0.28690 26 27 28 29 30 V V V V V Eigenvalues -- 0.21823 0.22492 0.22902 0.23496 0.23825 1 1 C 1S -0.00717 -0.08920 0.09967 0.47134 -0.02670 2 1PX 0.01915 0.03846 -0.02301 -0.13193 -0.00514 3 1PY 0.00758 0.02370 0.06766 -0.03120 0.04043 4 1PZ 0.00301 -0.01442 -0.01952 0.06205 0.02910 5 2 C 1S -0.21387 -0.16742 0.39959 0.00754 -0.18682 6 1PX -0.23278 0.01899 -0.04642 0.01083 0.05188 7 1PY 0.03901 0.11580 0.14276 0.01527 -0.36981 8 1PZ 0.34098 -0.15162 0.14478 0.01096 0.00859 9 3 C 1S 0.35341 0.34000 -0.00539 0.07381 -0.15000 10 1PX -0.24895 0.13192 0.05884 0.04244 0.07762 11 1PY 0.03054 -0.05479 -0.03319 0.00512 0.28579 12 1PZ 0.17389 -0.15527 -0.08094 -0.07022 -0.10199 13 4 C 1S -0.35128 -0.34046 -0.00717 -0.07363 0.15239 14 1PX 0.24844 -0.13134 0.05784 -0.04269 -0.07958 15 1PY 0.03157 -0.05590 0.03316 0.00447 0.28310 16 1PZ -0.17383 0.15593 -0.08019 0.07055 0.10119 17 5 C 1S 0.21276 0.16617 0.39974 -0.00900 0.18665 18 1PX 0.23132 -0.01969 -0.04514 -0.01073 -0.04965 19 1PY 0.03875 0.11610 -0.14238 0.01537 -0.36963 20 1PZ -0.34172 0.15095 0.14494 -0.01135 -0.00713 21 6 C 1S 0.00701 0.08869 0.09888 -0.47021 0.02710 22 1PX -0.01923 -0.03858 -0.02205 0.13214 0.00475 23 1PY 0.00756 0.02374 -0.06827 -0.03097 0.04014 24 1PZ -0.00255 0.01462 -0.01966 -0.06250 -0.02917 25 7 H 1S 0.00296 0.07182 -0.07861 -0.40808 -0.02335 26 8 H 1S 0.14742 -0.00091 -0.38463 0.00051 0.43466 27 9 H 1S -0.04925 -0.39934 -0.05272 -0.11420 -0.11199 28 10 H 1S -0.14938 0.00226 -0.38398 0.00066 -0.43393 29 11 H 1S -0.00326 -0.07153 -0.07797 0.40733 0.02297 30 12 H 1S 0.20242 -0.31363 -0.32170 -0.00247 -0.02551 31 13 H 1S 0.04729 0.40011 -0.05089 0.11427 0.10877 32 14 H 1S -0.00412 -0.03563 -0.10351 0.25231 -0.01911 33 15 H 1S 0.00474 0.03630 -0.10369 -0.25382 0.01873 34 16 H 1S -0.20036 0.31479 -0.32087 0.00372 0.02396 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24445 0.24461 0.24928 1 1 C 1S -0.04512 -0.11489 -0.35608 -0.06458 2 1PX 0.00388 -0.16267 0.05658 -0.01030 3 1PY -0.03317 -0.00092 -0.27255 -0.01611 4 1PZ 0.00771 0.45189 0.03844 -0.00123 5 2 C 1S 0.09168 0.00091 0.10204 0.31144 6 1PX 0.12614 -0.00569 -0.04613 -0.02298 7 1PY 0.14252 0.02405 -0.01206 -0.08976 8 1PZ -0.22824 -0.00925 0.05730 0.17340 9 3 C 1S -0.29871 0.01303 0.01753 0.06274 10 1PX -0.06711 -0.00937 0.03894 0.19787 11 1PY -0.24275 -0.02341 0.01575 0.05306 12 1PZ 0.12782 0.01332 -0.02922 -0.26110 13 4 C 1S -0.29762 -0.01226 0.01785 -0.06283 14 1PX -0.06905 0.01115 0.03818 -0.19818 15 1PY 0.24410 -0.02397 -0.01436 0.05109 16 1PZ 0.12859 -0.01453 -0.02820 0.26148 17 5 C 1S 0.09329 0.00309 0.10143 -0.31186 18 1PX 0.12710 0.00357 -0.04637 0.02388 19 1PY -0.14400 0.02467 0.01056 -0.08946 20 1PZ -0.22909 0.01158 0.05675 -0.17383 21 6 C 1S -0.04528 0.10013 -0.36211 0.06490 22 1PX 0.00371 0.16510 0.04804 0.01038 23 1PY 0.03344 0.01142 0.27308 -0.01625 24 1PZ 0.00730 -0.45033 0.05654 0.00116 25 7 H 1S 0.04068 -0.26403 0.33604 0.05584 26 8 H 1S -0.19751 -0.02555 -0.06124 -0.10408 27 9 H 1S 0.39620 0.00979 -0.05200 -0.28372 28 10 H 1S -0.20106 0.02327 -0.06199 0.10426 29 11 H 1S 0.04120 0.27807 0.32658 -0.05609 30 12 H 1S 0.17204 -0.01849 -0.12788 0.38465 31 13 H 1S 0.39652 -0.01195 -0.05095 0.28390 32 14 H 1S 0.04575 -0.41874 0.38337 -0.05679 33 15 H 1S 0.04580 0.43368 0.36488 0.05642 34 16 H 1S 0.17180 0.01329 -0.12907 -0.38402 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11899 2 1PX -0.01140 1.02285 3 1PY 0.05832 -0.00967 1.02268 4 1PZ -0.00612 -0.03904 -0.00830 1.11566 5 2 C 1S 0.01383 0.13475 0.02010 0.04812 1.12395 6 1PX -0.10899 -0.39892 -0.08759 -0.17354 -0.03132 7 1PY -0.04881 -0.15082 -0.01837 -0.05874 0.03035 8 1PZ -0.06689 -0.22212 -0.05102 -0.09433 0.03544 9 3 C 1S -0.00181 -0.00224 -0.00068 0.00571 0.29853 10 1PX 0.02098 -0.00782 0.02381 0.00269 -0.36539 11 1PY 0.00439 0.00042 0.00610 0.00786 0.23701 12 1PZ 0.02370 -0.01336 0.02093 0.00327 0.25154 13 4 C 1S -0.00624 -0.01322 -0.00017 -0.00545 -0.00277 14 1PX 0.03938 0.21604 0.03033 0.08622 -0.00705 15 1PY -0.00563 -0.02226 -0.00576 -0.01072 -0.00751 16 1PZ 0.02948 0.17221 0.02539 0.06726 -0.01579 17 5 C 1S -0.00426 -0.03242 -0.00106 -0.01395 -0.03376 18 1PX -0.00868 0.00883 -0.02252 0.00304 0.04164 19 1PY -0.00411 -0.00741 0.01005 -0.00281 -0.02931 20 1PZ -0.01253 -0.01805 -0.01463 -0.00976 0.01856 21 6 C 1S 0.30555 0.07605 -0.49399 0.03039 -0.00428 22 1PX 0.07199 0.66149 0.05739 0.22456 -0.03246 23 1PY 0.49461 -0.04620 -0.64643 -0.01890 0.00077 24 1PZ 0.03017 0.22458 0.02130 0.19341 -0.01399 25 7 H 1S 0.55469 -0.38562 0.39706 0.59508 -0.00043 26 8 H 1S -0.00498 -0.00257 0.00104 -0.00027 0.55285 27 9 H 1S 0.00422 0.02529 0.00154 0.00859 -0.01270 28 10 H 1S 0.00902 -0.00534 -0.01367 -0.00212 0.01343 29 11 H 1S -0.00972 -0.01909 0.01491 -0.01896 0.00898 30 12 H 1S -0.00851 -0.05374 -0.00758 -0.01922 0.00452 31 13 H 1S 0.00346 0.00325 0.00008 0.00159 0.03979 32 14 H 1S -0.00745 -0.01688 0.01195 0.00264 0.00884 33 15 H 1S 0.55444 0.14229 0.39689 -0.69533 0.00666 34 16 H 1S 0.00531 0.02225 -0.00128 0.01236 0.55211 6 7 8 9 10 6 1PX 0.98514 7 1PY 0.00247 1.08817 8 1PZ -0.02422 -0.04805 1.07110 9 3 C 1S 0.33527 -0.25450 -0.27034 1.10057 10 1PX 0.19250 0.34506 0.51739 0.05261 1.00931 11 1PY 0.30766 -0.06340 -0.17828 0.02924 0.02705 12 1PZ 0.62839 -0.12476 0.07727 -0.03460 -0.00511 13 4 C 1S -0.00246 0.01312 -0.00889 0.28489 0.01892 14 1PX 0.00226 0.01872 -0.01476 0.01426 0.36979 15 1PY -0.02570 0.01550 0.00063 0.48763 0.01820 16 1PZ -0.02081 0.00105 -0.01490 0.03101 0.24240 17 5 C 1S 0.04118 0.02962 0.01850 -0.00276 -0.00713 18 1PX -0.22925 -0.07339 -0.12833 -0.00238 0.00216 19 1PY 0.07109 0.02696 0.04410 -0.01311 -0.01881 20 1PZ -0.12754 -0.04509 -0.11507 -0.00892 -0.01479 21 6 C 1S -0.00869 0.00405 -0.01257 -0.00626 0.03932 22 1PX 0.00847 0.00733 -0.01830 -0.01336 0.21633 23 1PY 0.02248 0.01031 0.01448 0.00007 -0.02835 24 1PZ 0.00302 0.00282 -0.00981 -0.00550 0.08629 25 7 H 1S -0.02495 -0.00050 -0.01255 0.00802 0.03160 26 8 H 1S -0.07626 0.80647 -0.10524 -0.01343 0.01606 27 9 H 1S -0.01420 0.00696 0.02014 0.56721 0.42421 28 10 H 1S -0.01315 -0.01001 -0.00217 0.04892 0.00342 29 11 H 1S -0.03430 -0.01432 -0.02081 0.00203 -0.00866 30 12 H 1S -0.00077 -0.01639 0.00240 -0.01651 -0.03889 31 13 H 1S 0.05932 -0.02637 -0.01993 -0.01954 -0.00780 32 14 H 1S -0.03333 -0.01356 -0.01842 0.00161 -0.00248 33 15 H 1S -0.01383 -0.00278 -0.01075 0.00070 0.02825 34 16 H 1S -0.24549 -0.30786 0.70761 0.00168 0.02997 11 12 13 14 15 11 1PY 0.99336 12 1PZ -0.02304 1.05075 13 4 C 1S -0.48748 0.03080 1.10059 14 1PX -0.00894 0.24269 0.05298 1.00979 15 1PY -0.64804 0.01729 -0.02874 -0.02682 0.99280 16 1PZ -0.01573 0.31165 -0.03456 -0.00537 0.02301 17 5 C 1S 0.00745 -0.01582 0.29849 -0.36295 -0.24059 18 1PX 0.02562 -0.02079 0.33288 0.19966 -0.30562 19 1PY 0.01556 -0.00123 0.25775 -0.34322 -0.06964 20 1PZ -0.00075 -0.01490 -0.27024 0.51561 0.18312 21 6 C 1S 0.00597 0.02955 -0.00180 0.02103 -0.00419 22 1PX 0.02421 0.17305 -0.00220 -0.00752 -0.00055 23 1PY -0.00581 -0.02392 0.00067 -0.02394 0.00588 24 1PZ 0.01148 0.06757 0.00571 0.00276 -0.00782 25 7 H 1S 0.00810 0.03362 0.00204 -0.00865 0.00208 26 8 H 1S -0.00243 -0.00264 0.04892 0.00275 0.06706 27 9 H 1S 0.38226 -0.56362 -0.01954 -0.00753 -0.01998 28 10 H 1S -0.06703 0.00971 -0.01342 0.01602 0.00257 29 11 H 1S -0.00215 -0.00721 0.00801 0.03160 -0.00781 30 12 H 1S 0.01690 -0.03443 0.00167 0.02992 0.00621 31 13 H 1S 0.01992 -0.01005 0.56721 0.42696 -0.37786 32 14 H 1S 0.00097 -0.00104 0.00073 0.02824 -0.00417 33 15 H 1S 0.00441 0.02085 0.00161 -0.00248 -0.00099 34 16 H 1S -0.00593 0.00073 -0.01654 -0.03879 -0.01724 16 17 18 19 20 16 1PZ 1.05065 17 5 C 1S 0.25174 1.12399 18 1PX 0.62678 -0.03109 0.98522 19 1PY 0.13060 -0.03063 -0.00338 1.08805 20 1PZ 0.07665 0.03542 -0.02454 0.04780 1.07124 21 6 C 1S 0.02363 0.01371 -0.10917 0.04777 -0.06659 22 1PX -0.01310 0.13451 -0.40099 0.14750 -0.22206 23 1PY -0.02098 -0.01883 0.08414 -0.01636 0.04889 24 1PZ 0.00321 0.04801 -0.17409 0.05722 -0.09420 25 7 H 1S -0.00718 0.00897 -0.03452 0.01405 -0.02080 26 8 H 1S 0.00972 0.01343 -0.01331 0.00991 -0.00220 27 9 H 1S -0.00997 0.03983 0.05892 0.02698 -0.02006 28 10 H 1S -0.00266 0.55287 -0.06917 -0.80699 -0.10613 29 11 H 1S 0.03345 -0.00045 -0.02481 0.00028 -0.01248 30 12 H 1S 0.00069 0.55222 -0.24798 0.30497 0.70793 31 13 H 1S -0.56450 -0.01269 -0.01420 -0.00708 0.02008 32 14 H 1S 0.02076 0.00666 -0.01392 0.00265 -0.01081 33 15 H 1S -0.00106 0.00882 -0.03351 0.01328 -0.01843 34 16 H 1S -0.03443 0.00454 -0.00096 0.01642 0.00243 21 22 23 24 25 21 6 C 1S 1.11902 22 1PX -0.01083 1.02280 23 1PY -0.05843 0.00963 1.02284 24 1PZ -0.00603 -0.03897 0.00800 1.11578 25 7 H 1S -0.00971 -0.01898 -0.01508 -0.01896 0.86255 26 8 H 1S 0.00905 -0.00553 0.01367 -0.00216 0.00681 27 9 H 1S 0.00346 0.00333 -0.00005 0.00161 0.00015 28 10 H 1S -0.00498 -0.00260 -0.00107 -0.00025 -0.00198 29 11 H 1S 0.55476 -0.38212 -0.40003 0.59531 -0.02605 30 12 H 1S 0.00531 0.02221 0.00142 0.01234 0.00583 31 13 H 1S 0.00421 0.02536 -0.00132 0.00862 0.00249 32 14 H 1S 0.55445 0.14598 -0.39610 -0.69502 0.07691 33 15 H 1S -0.00745 -0.01683 -0.01209 0.00264 -0.01061 34 16 H 1S -0.00853 -0.05395 0.00711 -0.01926 0.00608 26 27 28 29 30 26 8 H 1S 0.86535 27 9 H 1S -0.01991 0.86250 28 10 H 1S 0.00219 -0.01274 0.86534 29 11 H 1S -0.00197 0.00246 0.00679 0.86256 30 12 H 1S 0.00060 0.00758 -0.00636 0.00609 0.85080 31 13 H 1S -0.01274 -0.01510 -0.01991 0.00014 0.07757 32 14 H 1S -0.00233 0.00308 0.00620 -0.01058 0.00104 33 15 H 1S 0.00616 0.00669 -0.00233 0.07691 0.00253 34 16 H 1S -0.00634 0.07757 0.00059 0.00587 0.04881 31 32 33 34 31 13 H 1S 0.86250 32 14 H 1S 0.00669 0.85614 33 15 H 1S 0.00309 -0.02616 0.85615 34 16 H 1S 0.00760 0.00253 0.00107 0.85079 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11899 2 1PX 0.00000 1.02285 3 1PY 0.00000 0.00000 1.02268 4 1PZ 0.00000 0.00000 0.00000 1.11566 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.12395 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.98514 7 1PY 0.00000 1.08817 8 1PZ 0.00000 0.00000 1.07110 9 3 C 1S 0.00000 0.00000 0.00000 1.10057 10 1PX 0.00000 0.00000 0.00000 0.00000 1.00931 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.99336 12 1PZ 0.00000 1.05075 13 4 C 1S 0.00000 0.00000 1.10059 14 1PX 0.00000 0.00000 0.00000 1.00979 15 1PY 0.00000 0.00000 0.00000 0.00000 0.99280 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.05065 17 5 C 1S 0.00000 1.12399 18 1PX 0.00000 0.00000 0.98522 19 1PY 0.00000 0.00000 0.00000 1.08805 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.07124 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.11902 22 1PX 0.00000 1.02280 23 1PY 0.00000 0.00000 1.02284 24 1PZ 0.00000 0.00000 0.00000 1.11578 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.86255 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.86535 27 9 H 1S 0.00000 0.86250 28 10 H 1S 0.00000 0.00000 0.86534 29 11 H 1S 0.00000 0.00000 0.00000 0.86256 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.85080 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 13 H 1S 0.86250 32 14 H 1S 0.00000 0.85614 33 15 H 1S 0.00000 0.00000 0.85615 34 16 H 1S 0.00000 0.00000 0.00000 0.85079 Gross orbital populations: 1 1 1 C 1S 1.11899 2 1PX 1.02285 3 1PY 1.02268 4 1PZ 1.11566 5 2 C 1S 1.12395 6 1PX 0.98514 7 1PY 1.08817 8 1PZ 1.07110 9 3 C 1S 1.10057 10 1PX 1.00931 11 1PY 0.99336 12 1PZ 1.05075 13 4 C 1S 1.10059 14 1PX 1.00979 15 1PY 0.99280 16 1PZ 1.05065 17 5 C 1S 1.12399 18 1PX 0.98522 19 1PY 1.08805 20 1PZ 1.07124 21 6 C 1S 1.11902 22 1PX 1.02280 23 1PY 1.02284 24 1PZ 1.11578 25 7 H 1S 0.86255 26 8 H 1S 0.86535 27 9 H 1S 0.86250 28 10 H 1S 0.86534 29 11 H 1S 0.86256 30 12 H 1S 0.85080 31 13 H 1S 0.86250 32 14 H 1S 0.85614 33 15 H 1S 0.85615 34 16 H 1S 0.85079 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.280179 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.268365 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.153989 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153833 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.268504 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.280442 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862551 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.865348 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.862500 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865345 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.862556 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850801 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.862505 0.000000 0.000000 0.000000 14 H 0.000000 0.856142 0.000000 0.000000 15 H 0.000000 0.000000 0.856151 0.000000 16 H 0.000000 0.000000 0.000000 0.850790 Mulliken charges: 1 1 C -0.280179 2 C -0.268365 3 C -0.153989 4 C -0.153833 5 C -0.268504 6 C -0.280442 7 H 0.137449 8 H 0.134652 9 H 0.137500 10 H 0.134655 11 H 0.137444 12 H 0.149199 13 H 0.137495 14 H 0.143858 15 H 0.143849 16 H 0.149210 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.001119 2 C 0.015497 3 C -0.016489 4 C -0.016337 5 C 0.015350 6 C 0.000859 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5320 Y= -0.0012 Z= 0.1477 Tot= 0.5521 N-N= 1.440453233814D+02 E-N=-2.461409228191D+02 KE=-2.102698985874D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057630 -1.075183 2 O -0.952674 -0.971439 3 O -0.926209 -0.941259 4 O -0.805946 -0.818311 5 O -0.751840 -0.777566 6 O -0.656481 -0.680197 7 O -0.619255 -0.613086 8 O -0.588258 -0.586497 9 O -0.530462 -0.499578 10 O -0.512330 -0.489795 11 O -0.501744 -0.505161 12 O -0.462290 -0.453827 13 O -0.461054 -0.480582 14 O -0.440211 -0.447703 15 O -0.429251 -0.457708 16 O -0.327556 -0.360868 17 O -0.325313 -0.354736 18 V 0.017332 -0.260065 19 V 0.030649 -0.254574 20 V 0.098269 -0.218327 21 V 0.184947 -0.168038 22 V 0.193662 -0.188108 23 V 0.209686 -0.151716 24 V 0.210100 -0.237052 25 V 0.216294 -0.211617 26 V 0.218228 -0.178892 27 V 0.224920 -0.243695 28 V 0.229018 -0.244548 29 V 0.234958 -0.245853 30 V 0.238252 -0.189039 31 V 0.239733 -0.207087 32 V 0.244452 -0.201754 33 V 0.244609 -0.228598 34 V 0.249278 -0.209636 Total kinetic energy from orbitals=-2.102698985874D+01 1|1| IMPERIAL COLLEGE-CHWS-116|FTS|RPM6|ZDO|C6H10|CJC415|24-Jan-2018|0 ||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=u ltrafine pop=full gfprint||Title Card Required||0,1|C,-0.7334071699,-1 .6763922599,-0.2954786929|C,-1.4096883849,0.229865322,0.3185026619|C,- 0.6020381179,1.0320497742,-0.4612620849|C,0.803188225,0.9635306711,-0. 3516910761|C,1.3990121943,0.0933963125,0.5380739216|C,0.6424659827,-1. 7441626416,-0.187343837|H,-1.3728000345,-2.1345330712,0.4487020279|H,- 2.4734901896,0.1631918418,0.1328458772|H,-1.0294721598,1.6022560567,-1 .2855799334|H,2.4670860969,-0.0779357087,0.5179871857|H,1.1102942246,- 2.2568769118,0.6437009523|H,0.9413793692,-0.1512902943,1.4915231346|H, 1.4060228942,1.4819100213,-1.0968447524|H,1.2704039283,-1.6569169816,- 1.0657887509|H,-1.2051630424,-1.5356073905,-1.2605034728|H,-1.13067821 61,-0.0512939899,1.3292504292||Version=EM64W-G09RevD.01|State=1-A|HF=0 .1128604|RMSD=8.122e-009|RMSF=3.200e-005|Dipole=-0.0158876,-0.2056463, 0.068147|PG=C01 [X(C6H10)]||@ THE REAL VOYAGE OF DISCOVERY CONSISTS NOT IN SEEKING NEW LANDSCAPES BUT IN HAVING NEW EYES. -- MARCEL PROUST Job cpu time: 0 days 0 hours 1 minutes 33.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 24 17:57:00 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise1\product_minimisedTS.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.7334071699,-1.6763922599,-0.2954786929 C,0,-1.4096883849,0.229865322,0.3185026619 C,0,-0.6020381179,1.0320497742,-0.4612620849 C,0,0.803188225,0.9635306711,-0.3516910761 C,0,1.3990121943,0.0933963125,0.5380739216 C,0,0.6424659827,-1.7441626416,-0.187343837 H,0,-1.3728000345,-2.1345330712,0.4487020279 H,0,-2.4734901896,0.1631918418,0.1328458772 H,0,-1.0294721598,1.6022560567,-1.2855799334 H,0,2.4670860969,-0.0779357087,0.5179871857 H,0,1.1102942246,-2.2568769118,0.6437009523 H,0,0.9413793692,-0.1512902943,1.4915231346 H,0,1.4060228942,1.4819100213,-1.0968447524 H,0,1.2704039283,-1.6569169816,-1.0657887509 H,0,-1.2051630424,-1.5356073905,-1.2605034728 H,0,-1.1306782161,-0.0512939899,1.3292504292 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1138 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3818 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0828 calculate D2E/DX2 analytically ! ! R4 R(1,15) 1.0833 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3798 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0819 calculate D2E/DX2 analytically ! ! R7 R(2,16) 1.0856 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.4112 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.0896 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3798 calculate D2E/DX2 analytically ! ! R11 R(4,13) 1.0897 calculate D2E/DX2 analytically ! ! R12 R(5,6) 2.1155 calculate D2E/DX2 analytically ! ! R13 R(5,10) 1.0819 calculate D2E/DX2 analytically ! ! R14 R(5,12) 1.0855 calculate D2E/DX2 analytically ! ! R15 R(6,11) 1.0828 calculate D2E/DX2 analytically ! ! R16 R(6,14) 1.0833 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 109.881 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 89.5998 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 90.1275 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 120.8923 calculate D2E/DX2 analytically ! ! A5 A(6,1,15) 120.6427 calculate D2E/DX2 analytically ! ! A6 A(7,1,15) 114.2075 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 99.9551 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 102.073 calculate D2E/DX2 analytically ! ! A9 A(1,2,16) 87.4006 calculate D2E/DX2 analytically ! ! A10 A(3,2,8) 120.9562 calculate D2E/DX2 analytically ! ! A11 A(3,2,16) 121.756 calculate D2E/DX2 analytically ! ! A12 A(8,2,16) 113.3602 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 120.7153 calculate D2E/DX2 analytically ! ! A14 A(2,3,9) 120.1419 calculate D2E/DX2 analytically ! ! A15 A(4,3,9) 118.3442 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 120.7104 calculate D2E/DX2 analytically ! ! A17 A(3,4,13) 118.3402 calculate D2E/DX2 analytically ! ! A18 A(5,4,13) 120.1378 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 99.9171 calculate D2E/DX2 analytically ! ! A20 A(4,5,10) 120.9434 calculate D2E/DX2 analytically ! ! A21 A(4,5,12) 121.7691 calculate D2E/DX2 analytically ! ! A22 A(6,5,10) 102.0712 calculate D2E/DX2 analytically ! ! A23 A(6,5,12) 87.3993 calculate D2E/DX2 analytically ! ! A24 A(10,5,12) 113.378 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 109.897 calculate D2E/DX2 analytically ! ! A26 A(1,6,11) 120.898 calculate D2E/DX2 analytically ! ! A27 A(1,6,14) 120.6476 calculate D2E/DX2 analytically ! ! A28 A(5,6,11) 89.6337 calculate D2E/DX2 analytically ! ! A29 A(5,6,14) 90.0464 calculate D2E/DX2 analytically ! ! A30 A(11,6,14) 114.2086 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 52.1069 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 176.9687 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,16) -69.6914 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) 175.0258 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) -60.1124 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,16) 53.2276 calculate D2E/DX2 analytically ! ! D7 D(15,1,2,3) -70.767 calculate D2E/DX2 analytically ! ! D8 D(15,1,2,8) 54.0948 calculate D2E/DX2 analytically ! ! D9 D(15,1,2,16) 167.4348 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) -0.0498 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,11) 101.9947 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,14) -102.4921 calculate D2E/DX2 analytically ! ! D13 D(7,1,6,5) -102.0376 calculate D2E/DX2 analytically ! ! D14 D(7,1,6,11) 0.0069 calculate D2E/DX2 analytically ! ! D15 D(7,1,6,14) 155.5201 calculate D2E/DX2 analytically ! ! D16 D(15,1,6,5) 102.4817 calculate D2E/DX2 analytically ! ! D17 D(15,1,6,11) -155.4738 calculate D2E/DX2 analytically ! ! D18 D(15,1,6,14) 0.0394 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) -59.6289 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,9) 109.9679 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,4) -170.2941 calculate D2E/DX2 analytically ! ! D22 D(8,2,3,9) -0.6973 calculate D2E/DX2 analytically ! ! D23 D(16,2,3,4) 33.4945 calculate D2E/DX2 analytically ! ! D24 D(16,2,3,9) -156.9087 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -0.0358 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,13) 169.662 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) -169.8158 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,13) -0.1179 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) 59.6032 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,10) 170.2341 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,12) -33.4976 calculate D2E/DX2 analytically ! ! D32 D(13,4,5,6) -109.91 calculate D2E/DX2 analytically ! ! D33 D(13,4,5,10) 0.7209 calculate D2E/DX2 analytically ! ! D34 D(13,4,5,12) 156.9892 calculate D2E/DX2 analytically ! ! D35 D(4,5,6,1) -52.0217 calculate D2E/DX2 analytically ! ! D36 D(4,5,6,11) -174.9649 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,14) 70.8262 calculate D2E/DX2 analytically ! ! D38 D(10,5,6,1) -176.8545 calculate D2E/DX2 analytically ! ! D39 D(10,5,6,11) 60.2022 calculate D2E/DX2 analytically ! ! D40 D(10,5,6,14) -54.0066 calculate D2E/DX2 analytically ! ! D41 D(12,5,6,1) 69.7876 calculate D2E/DX2 analytically ! ! D42 D(12,5,6,11) -53.1556 calculate D2E/DX2 analytically ! ! D43 D(12,5,6,14) -167.3644 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 -0.733407 -1.676392 -0.295479 2 6 0 -1.409688 0.229865 0.318503 3 6 0 -0.602038 1.032050 -0.461262 4 6 0 0.803188 0.963531 -0.351691 5 6 0 1.399012 0.093396 0.538074 6 6 0 0.642466 -1.744163 -0.187344 7 1 0 -1.372800 -2.134533 0.448702 8 1 0 -2.473490 0.163192 0.132846 9 1 0 -1.029472 1.602256 -1.285580 10 1 0 2.467086 -0.077936 0.517987 11 1 0 1.110294 -2.256877 0.643701 12 1 0 0.941379 -0.151290 1.491523 13 1 0 1.406023 1.481910 -1.096845 14 1 0 1.270404 -1.656917 -1.065789 15 1 0 -1.205163 -1.535607 -1.260503 16 1 0 -1.130678 -0.051294 1.329250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.113799 0.000000 3 C 2.716689 1.379794 0.000000 4 C 3.055074 2.425747 1.411156 0.000000 5 C 2.893816 2.820573 2.425684 1.379790 0.000000 6 C 1.381779 2.892059 3.054698 2.717433 2.115471 7 H 1.082830 2.368268 3.383690 3.869568 3.557330 8 H 2.568155 1.081937 2.147140 3.407630 3.894272 9 H 3.437658 2.145018 1.089649 2.153779 3.391151 10 H 3.668780 3.894087 3.407421 2.146986 1.081915 11 H 2.149013 3.555271 3.869117 3.384693 2.370295 12 H 2.885173 2.654953 2.756048 2.158555 1.085525 13 H 3.897977 3.391026 2.153752 1.089670 2.144989 14 H 2.146862 3.557964 3.331971 2.755898 2.377501 15 H 1.083350 2.377390 2.755977 3.332432 3.559531 16 H 2.332062 1.085591 2.158478 2.755952 2.654473 6 7 8 9 10 6 C 0.000000 7 H 2.149009 0.000000 8 H 3.667384 2.567260 0.000000 9 H 3.898720 4.133909 2.483551 0.000000 10 H 2.569639 4.356503 4.961428 4.278062 0.000000 11 H 1.082762 2.493742 4.354448 4.815977 2.569917 12 H 2.333492 3.221204 3.688663 3.830337 1.811335 13 H 3.437696 4.815520 4.278058 2.445760 2.483275 14 H 1.083321 3.083557 4.332005 3.994990 2.536450 15 H 2.146835 1.818845 2.536926 3.142878 4.332811 16 H 2.882690 2.274615 1.811224 3.095450 3.688193 11 12 13 14 15 11 H 0.000000 12 H 2.276144 0.000000 13 H 4.134668 3.095624 0.000000 14 H 1.818775 2.985802 3.141909 0.000000 15 H 3.083434 3.754681 3.993806 2.486174 0.000000 16 H 3.218157 2.080806 3.830340 3.752257 2.985893 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 -1.459393 0.684773 -0.254180 2 6 0 0.372643 1.411553 0.509748 3 6 0 1.256995 0.711215 -0.284783 4 6 0 1.263680 -0.699925 -0.285211 5 6 0 0.386458 -1.408987 0.509480 6 6 0 -1.453570 -0.696993 -0.253787 7 1 0 -1.989310 1.238715 0.510580 8 1 0 0.254413 2.481548 0.401484 9 1 0 1.841564 1.231550 -1.042982 10 1 0 0.277696 -2.479826 0.399871 11 1 0 -1.978830 -1.255005 0.511131 12 1 0 0.069521 -1.040981 1.480298 13 1 0 1.851621 -1.214188 -1.044975 14 1 0 -1.287563 -1.248789 -1.171145 15 1 0 -1.298658 1.237360 -1.172036 16 1 0 0.058664 1.039796 1.480172 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992050 3.8659895 2.4554701 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.757852409311 1.294034373079 -0.480330600160 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 0.704192590170 2.667448437874 0.963283691544 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 2.375377242065 1.344001835046 -0.538161670448 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 2.388009280258 -1.322666823099 -0.538971477938 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 0.730300045516 -2.662598852168 0.962778573381 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -2.746849428108 -1.317126019377 -0.479587884264 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -3.759250477452 2.340832778274 0.964855962395 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 0.480770185997 4.689445347217 0.758694194101 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 3.480052127420 2.327292179681 -1.970950460692 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 0.524769116862 -4.686191553438 0.755646069494 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 29 - 29 -3.739446049453 -2.371615119874 0.965898373099 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 30 - 30 0.131375044069 -1.967169781563 2.797358678568 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 31 - 31 3.499056338094 -2.294483151940 -1.974715630279 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 -2.433141552971 -2.359869993139 -2.213143357943 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 -2.454107527721 2.338271095593 -2.214826949806 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 0.110858871619 1.964930491056 2.797119328364 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0453233814 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise1\product_minimisedTS.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) = 0.112860369746 A.U. after 2 cycles NFock= 1 Conv=0.57D-09 -V/T= 1.0054 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.53D-01 Max=3.91D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.29D-02 Max=2.20D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=4.88D-03 Max=3.25D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.40D-04 Max=8.89D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.67D-04 Max=1.21D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.70D-05 Max=1.11D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.49D-06 Max=1.11D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=3.75D-07 Max=3.39D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 20 RMS=8.01D-08 Max=1.03D-06 NDo= 51 LinEq1: Iter= 9 NonCon= 1 RMS=1.90D-08 Max=1.63D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=2.62D-09 Max=1.32D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 54.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.05763 -0.95267 -0.92621 -0.80595 -0.75184 Alpha occ. eigenvalues -- -0.65648 -0.61925 -0.58826 -0.53046 -0.51233 Alpha occ. eigenvalues -- -0.50174 -0.46229 -0.46105 -0.44021 -0.42925 Alpha occ. eigenvalues -- -0.32756 -0.32531 Alpha virt. eigenvalues -- 0.01733 0.03065 0.09827 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20969 0.21010 0.21629 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22902 0.23496 0.23825 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24461 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05763 -0.95267 -0.92621 -0.80595 -0.75184 1 1 C 1S 0.27718 0.50644 0.11807 -0.12765 -0.40901 2 1PX 0.04621 -0.04421 0.03263 0.05705 0.03822 3 1PY -0.06261 -0.14401 0.08569 0.08362 -0.27825 4 1PZ 0.01261 -0.00503 0.01101 0.06224 0.00330 5 2 C 1S 0.34956 -0.08823 0.47070 0.36854 0.04159 6 1PX 0.04193 -0.11804 0.05626 -0.05899 0.16499 7 1PY -0.09824 0.03925 0.01137 0.08468 -0.02230 8 1PZ -0.05783 0.03531 -0.05755 0.12109 -0.05048 9 3 C 1S 0.42081 -0.30344 0.28834 -0.26981 0.18300 10 1PX -0.08890 -0.01637 -0.08403 -0.15092 0.01532 11 1PY -0.06888 0.06978 0.20413 0.20308 0.12136 12 1PZ 0.05897 -0.01146 0.06474 0.17734 0.00899 13 4 C 1S 0.42067 -0.30464 -0.28734 -0.26948 -0.18338 14 1PX -0.08947 -0.01527 0.08221 -0.14891 -0.01672 15 1PY 0.06811 -0.06906 0.20516 -0.20483 0.12090 16 1PZ 0.05898 -0.01178 -0.06462 0.17736 -0.00840 17 5 C 1S 0.34917 -0.09048 -0.47046 0.36879 -0.04100 18 1PX 0.04104 -0.11765 -0.05586 -0.05795 -0.16461 19 1PY 0.09865 -0.04037 0.01089 -0.08525 -0.02383 20 1PZ -0.05781 0.03561 0.05753 0.12094 0.05087 21 6 C 1S 0.27698 0.50587 -0.12061 -0.12830 0.40901 22 1PX 0.04561 -0.04554 -0.03301 0.05775 -0.03572 23 1PY 0.06313 0.14402 0.08462 -0.08266 -0.27860 24 1PZ 0.01251 -0.00517 -0.01084 0.06216 -0.00310 25 7 H 1S 0.11330 0.21087 0.07882 -0.01878 -0.28969 26 8 H 1S 0.12154 -0.01579 0.22683 0.21649 -0.00723 27 9 H 1S 0.13873 -0.12338 0.13541 -0.18316 0.11894 28 10 H 1S 0.12138 -0.01685 -0.22679 0.21654 0.00747 29 11 H 1S 0.11316 0.21050 -0.07980 -0.01930 0.28972 30 12 H 1S 0.16143 -0.00823 -0.17528 0.23631 0.03422 31 13 H 1S 0.13870 -0.12389 -0.13498 -0.18297 -0.11929 32 14 H 1S 0.11889 0.19643 -0.08259 -0.05958 0.27196 33 15 H 1S 0.11896 0.19683 0.08150 -0.05925 -0.27195 34 16 H 1S 0.16163 -0.00731 0.17523 0.23625 -0.03374 6 7 8 9 10 O O O O O Eigenvalues -- -0.65648 -0.61925 -0.58826 -0.53046 -0.51233 1 1 C 1S -0.14391 0.01024 -0.00305 -0.02079 0.02213 2 1PX 0.03228 -0.00601 -0.20038 0.10888 0.11818 3 1PY -0.09345 0.09557 0.04395 0.19123 -0.56087 4 1PZ 0.05016 -0.13635 0.42624 -0.22194 -0.02950 5 2 C 1S 0.23976 0.06018 -0.00944 -0.00419 0.02890 6 1PX -0.15052 0.01400 -0.08361 -0.24123 -0.00988 7 1PY 0.11831 0.34639 0.09834 0.04734 0.04765 8 1PZ 0.25307 -0.15518 0.15867 0.30670 0.14831 9 3 C 1S -0.28060 0.00129 0.02520 -0.01997 -0.01965 10 1PX -0.06981 0.12891 0.20803 0.18803 0.13974 11 1PY -0.16708 0.29790 -0.03680 -0.28518 0.05593 12 1PZ 0.11728 -0.23140 -0.13243 -0.16013 -0.07031 13 4 C 1S 0.28062 0.00141 0.02490 -0.01979 -0.01993 14 1PX 0.07115 0.13157 0.20727 0.18515 0.14083 15 1PY -0.16617 -0.29657 0.03902 0.28699 -0.05462 16 1PZ -0.11754 -0.23183 -0.13217 -0.15992 -0.07143 17 5 C 1S -0.23984 0.05999 -0.00901 -0.00422 0.02861 18 1PX 0.14925 0.01705 -0.08257 -0.24057 -0.00974 19 1PY 0.12001 -0.34602 -0.09921 -0.04904 -0.05040 20 1PZ -0.25294 -0.15561 0.15882 0.30698 0.14743 21 6 C 1S 0.14370 0.01047 -0.00307 -0.02069 0.02203 22 1PX -0.03145 -0.00522 -0.19997 0.11061 0.11347 23 1PY -0.09387 -0.09582 -0.04538 -0.19049 0.56184 24 1PZ -0.04929 -0.13635 0.42618 -0.22204 -0.03023 25 7 H 1S -0.07749 -0.02128 0.28223 -0.07446 -0.25503 26 8 H 1S 0.18734 0.26319 0.05766 0.03555 0.03299 27 9 H 1S -0.25965 0.24381 0.13861 0.04723 0.10197 28 10 H 1S -0.18742 0.26306 0.05780 0.03494 0.03475 29 11 H 1S 0.07784 -0.02115 0.28213 -0.07456 -0.25535 30 12 H 1S -0.24391 -0.14811 0.10471 0.23702 0.10474 31 13 H 1S 0.25961 0.24398 0.13806 0.04723 0.10253 32 14 H 1S 0.12450 0.11926 -0.24209 0.19884 -0.16993 33 15 H 1S -0.12500 0.11907 -0.24210 0.19862 -0.17019 34 16 H 1S 0.24396 -0.14802 0.10444 0.23673 0.10588 11 12 13 14 15 O O O O O Eigenvalues -- -0.50174 -0.46229 -0.46105 -0.44021 -0.42925 1 1 C 1S -0.02221 0.01004 0.00125 0.00354 -0.00037 2 1PX 0.00006 -0.30527 0.11434 -0.16768 0.15919 3 1PY -0.00513 0.03269 0.00272 -0.10944 -0.00021 4 1PZ -0.04584 -0.18567 -0.27266 -0.04994 -0.37556 5 2 C 1S -0.05063 -0.00775 0.05264 0.00579 -0.01048 6 1PX -0.08894 0.31144 0.11873 0.07288 -0.10633 7 1PY 0.48444 -0.04594 0.01095 0.33010 -0.05778 8 1PZ -0.11703 0.23162 -0.29087 -0.03703 0.23656 9 3 C 1S -0.06368 0.02414 -0.06523 0.04693 0.02016 10 1PX 0.14355 0.28741 -0.24683 0.04394 0.14702 11 1PY 0.00530 0.18641 -0.02338 -0.38699 -0.00442 12 1PZ -0.20068 0.27348 0.21050 0.19841 -0.13804 13 4 C 1S 0.06374 0.02207 0.06586 0.04699 -0.02040 14 1PX -0.14198 0.28158 0.25561 0.04068 -0.14742 15 1PY 0.00278 -0.18325 -0.02738 0.38719 -0.00633 16 1PZ 0.20185 0.27896 -0.20282 0.19837 0.13701 17 5 C 1S 0.05079 -0.00635 -0.05275 0.00565 0.01054 18 1PX 0.08599 0.31436 -0.10896 0.07555 0.10562 19 1PY 0.48493 0.04668 0.01164 -0.32974 -0.05594 20 1PZ 0.11837 0.22091 0.29842 -0.03770 -0.23697 21 6 C 1S 0.02250 0.00996 -0.00095 0.00357 0.00031 22 1PX -0.00050 -0.30128 -0.12388 -0.16910 -0.15776 23 1PY -0.00192 -0.03536 0.00092 0.10801 -0.00170 24 1PZ 0.04516 -0.19327 0.26696 -0.04852 0.37603 25 7 H 1S -0.03562 0.02799 -0.20500 -0.00938 -0.28247 26 8 H 1S 0.34737 -0.08630 0.05217 0.26960 -0.06274 27 9 H 1S 0.12709 0.05862 -0.27149 -0.22257 0.16214 28 10 H 1S -0.34737 -0.08352 -0.05529 0.26981 0.06237 29 11 H 1S 0.03437 0.02198 0.20583 -0.00833 0.28232 30 12 H 1S 0.18688 0.08747 0.20211 -0.15859 -0.18434 31 13 H 1S -0.12665 0.05023 0.27370 -0.22237 -0.16168 32 14 H 1S -0.02488 0.09437 -0.19844 -0.03191 -0.27942 33 15 H 1S 0.02412 0.08891 0.20109 -0.03078 0.27944 34 16 H 1S -0.18653 0.09501 -0.19868 -0.15833 0.18468 16 17 18 19 20 O O V V V Eigenvalues -- -0.32756 -0.32531 0.01733 0.03065 0.09827 1 1 C 1S -0.02242 0.07617 0.04498 0.07046 0.05862 2 1PX 0.23764 0.46724 0.21107 0.48794 0.34858 3 1PY -0.01743 0.10296 0.04274 0.07271 0.05793 4 1PZ 0.11638 0.18089 0.08965 0.19730 0.14649 5 2 C 1S 0.05576 -0.04681 -0.08135 -0.01870 -0.04938 6 1PX -0.46508 0.05436 0.47892 -0.02753 0.34786 7 1PY -0.16027 0.04501 0.14665 0.00717 0.09977 8 1PZ -0.26607 -0.03173 0.28388 -0.01986 0.18021 9 3 C 1S 0.00080 0.00625 -0.00420 0.01670 -0.05364 10 1PX -0.19167 0.34977 -0.23011 0.34222 -0.30342 11 1PY -0.03518 0.02482 -0.04841 0.01048 -0.00416 12 1PZ -0.24155 0.30738 -0.21057 0.29174 -0.29890 13 4 C 1S -0.00013 0.00652 -0.00430 -0.01690 0.05375 14 1PX 0.22092 0.33320 -0.22749 -0.34506 0.30376 15 1PY -0.03521 -0.01897 0.04630 0.00813 -0.00161 16 1PZ 0.26626 0.28564 -0.20746 -0.29354 0.29820 17 5 C 1S -0.05930 -0.04204 -0.08138 0.01774 0.04924 18 1PX 0.47005 0.01582 0.48061 0.03285 -0.34806 19 1PY -0.15960 -0.03153 -0.14277 0.00575 0.09667 20 1PZ 0.26232 -0.05334 0.28339 0.02312 -0.17963 21 6 C 1S 0.02858 0.07400 0.04580 -0.06984 -0.05843 22 1PX -0.19810 0.48640 0.21738 -0.48620 -0.34848 23 1PY -0.02771 -0.09690 -0.04161 0.06796 0.05480 24 1PZ -0.10131 0.19021 0.09208 -0.19651 -0.14638 25 7 H 1S -0.05183 0.01224 0.04888 -0.04279 0.00089 26 8 H 1S -0.04095 0.01036 0.00717 -0.00186 -0.02130 27 9 H 1S 0.05333 -0.00896 -0.03350 -0.01105 0.00079 28 10 H 1S 0.04167 0.00706 0.00706 0.00184 0.02124 29 11 H 1S 0.05253 0.00792 0.04823 0.04335 -0.00066 30 12 H 1S -0.01064 -0.09658 0.01164 0.07276 -0.01733 31 13 H 1S -0.05409 -0.00432 -0.03362 0.01094 -0.00123 32 14 H 1S 0.07659 0.02033 0.04255 0.03148 0.00199 33 15 H 1S -0.07465 0.02660 0.04295 -0.03112 -0.00195 34 16 H 1S 0.00253 -0.09741 0.01242 -0.07281 0.01735 21 22 23 24 25 V V V V V Eigenvalues -- 0.18495 0.19366 0.20969 0.21010 0.21629 1 1 C 1S -0.01088 0.00310 -0.20480 -0.02702 0.01615 2 1PX -0.00036 0.01148 -0.07254 0.17160 0.00042 3 1PY 0.02362 0.00186 0.62745 -0.01476 0.01644 4 1PZ -0.00047 -0.00450 -0.02244 -0.39988 -0.04775 5 2 C 1S -0.03948 -0.14414 0.02934 -0.01847 0.14446 6 1PX -0.13101 -0.22083 0.00105 -0.00943 0.11029 7 1PY 0.22536 0.08831 0.00175 0.03999 -0.40351 8 1PZ 0.02700 0.31202 0.00574 -0.01823 0.08119 9 3 C 1S -0.14344 0.07229 0.00617 0.02421 -0.24083 10 1PX -0.05982 -0.29746 -0.00651 -0.00135 0.07197 11 1PY 0.56892 0.06100 -0.03721 0.01690 -0.15003 12 1PZ 0.04749 0.29491 -0.00634 0.00460 -0.06903 13 4 C 1S 0.14340 0.07216 -0.00647 0.02396 -0.24315 14 1PX 0.05457 -0.29606 0.00677 -0.00102 0.07244 15 1PY 0.56956 -0.06361 -0.03691 -0.01755 0.15137 16 1PZ -0.04726 0.29538 0.00631 0.00459 -0.07011 17 5 C 1S 0.03959 -0.14395 -0.02898 -0.01885 0.14599 18 1PX 0.12909 -0.21973 -0.00104 -0.00898 0.10838 19 1PY 0.22643 -0.09051 0.00212 -0.03999 0.40444 20 1PZ -0.02703 0.31171 -0.00535 -0.01838 0.07880 21 6 C 1S 0.01090 0.00310 0.20554 -0.02283 0.01622 22 1PX 0.00014 0.01136 0.06389 0.17259 0.00056 23 1PY 0.02363 -0.00186 0.62745 0.02783 -0.01594 24 1PZ 0.00052 -0.00452 0.02959 -0.39876 -0.04766 25 7 H 1S -0.00913 0.00537 -0.16948 0.41117 0.02791 26 8 H 1S -0.24701 0.04549 -0.02648 -0.02849 0.29896 27 9 H 1S -0.11078 0.31061 0.01466 -0.02064 0.16606 28 10 H 1S 0.24680 0.04546 0.02662 -0.02802 0.29768 29 11 H 1S 0.00904 0.00532 0.16143 0.41362 0.02808 30 12 H 1S -0.07505 -0.20573 0.01924 0.03875 -0.28514 31 13 H 1S 0.11066 0.31074 -0.01430 -0.02086 0.16641 32 14 H 1S 0.00332 -0.00749 0.16995 -0.36403 -0.06321 33 15 H 1S -0.00327 -0.00741 -0.16332 -0.36739 -0.06344 34 16 H 1S 0.07523 -0.20590 -0.01984 0.03850 -0.28690 26 27 28 29 30 V V V V V Eigenvalues -- 0.21823 0.22492 0.22902 0.23496 0.23825 1 1 C 1S -0.00717 -0.08920 0.09967 0.47134 -0.02670 2 1PX 0.01915 0.03846 -0.02301 -0.13193 -0.00514 3 1PY 0.00758 0.02370 0.06766 -0.03120 0.04043 4 1PZ 0.00301 -0.01442 -0.01952 0.06205 0.02910 5 2 C 1S -0.21387 -0.16742 0.39959 0.00754 -0.18682 6 1PX -0.23278 0.01899 -0.04642 0.01083 0.05188 7 1PY 0.03901 0.11580 0.14276 0.01527 -0.36981 8 1PZ 0.34098 -0.15162 0.14478 0.01096 0.00859 9 3 C 1S 0.35341 0.34000 -0.00539 0.07381 -0.15000 10 1PX -0.24895 0.13192 0.05884 0.04244 0.07762 11 1PY 0.03054 -0.05479 -0.03319 0.00512 0.28579 12 1PZ 0.17389 -0.15527 -0.08094 -0.07022 -0.10199 13 4 C 1S -0.35128 -0.34046 -0.00717 -0.07363 0.15239 14 1PX 0.24844 -0.13134 0.05784 -0.04269 -0.07958 15 1PY 0.03157 -0.05590 0.03316 0.00447 0.28310 16 1PZ -0.17383 0.15593 -0.08019 0.07055 0.10119 17 5 C 1S 0.21276 0.16617 0.39974 -0.00900 0.18665 18 1PX 0.23132 -0.01969 -0.04514 -0.01073 -0.04965 19 1PY 0.03875 0.11610 -0.14238 0.01537 -0.36963 20 1PZ -0.34172 0.15095 0.14494 -0.01135 -0.00713 21 6 C 1S 0.00701 0.08869 0.09888 -0.47021 0.02710 22 1PX -0.01923 -0.03858 -0.02205 0.13214 0.00475 23 1PY 0.00756 0.02374 -0.06827 -0.03097 0.04014 24 1PZ -0.00255 0.01462 -0.01966 -0.06250 -0.02917 25 7 H 1S 0.00296 0.07182 -0.07861 -0.40808 -0.02335 26 8 H 1S 0.14742 -0.00091 -0.38463 0.00051 0.43466 27 9 H 1S -0.04925 -0.39934 -0.05272 -0.11420 -0.11199 28 10 H 1S -0.14938 0.00226 -0.38398 0.00066 -0.43393 29 11 H 1S -0.00326 -0.07153 -0.07797 0.40733 0.02297 30 12 H 1S 0.20242 -0.31363 -0.32170 -0.00247 -0.02551 31 13 H 1S 0.04729 0.40011 -0.05089 0.11427 0.10877 32 14 H 1S -0.00412 -0.03563 -0.10351 0.25231 -0.01911 33 15 H 1S 0.00474 0.03630 -0.10369 -0.25382 0.01873 34 16 H 1S -0.20036 0.31479 -0.32087 0.00372 0.02396 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24445 0.24461 0.24928 1 1 C 1S -0.04512 -0.11489 -0.35608 -0.06458 2 1PX 0.00388 -0.16267 0.05658 -0.01030 3 1PY -0.03317 -0.00092 -0.27255 -0.01611 4 1PZ 0.00771 0.45189 0.03844 -0.00123 5 2 C 1S 0.09168 0.00091 0.10204 0.31144 6 1PX 0.12614 -0.00569 -0.04613 -0.02298 7 1PY 0.14252 0.02405 -0.01206 -0.08976 8 1PZ -0.22824 -0.00925 0.05730 0.17340 9 3 C 1S -0.29871 0.01303 0.01753 0.06274 10 1PX -0.06711 -0.00937 0.03894 0.19787 11 1PY -0.24275 -0.02341 0.01575 0.05306 12 1PZ 0.12782 0.01332 -0.02922 -0.26110 13 4 C 1S -0.29762 -0.01226 0.01785 -0.06283 14 1PX -0.06905 0.01115 0.03818 -0.19818 15 1PY 0.24410 -0.02397 -0.01436 0.05109 16 1PZ 0.12859 -0.01453 -0.02820 0.26148 17 5 C 1S 0.09329 0.00309 0.10143 -0.31186 18 1PX 0.12710 0.00357 -0.04637 0.02388 19 1PY -0.14400 0.02467 0.01056 -0.08946 20 1PZ -0.22909 0.01158 0.05676 -0.17383 21 6 C 1S -0.04528 0.10013 -0.36211 0.06490 22 1PX 0.00371 0.16510 0.04804 0.01038 23 1PY 0.03344 0.01142 0.27308 -0.01625 24 1PZ 0.00730 -0.45033 0.05654 0.00116 25 7 H 1S 0.04068 -0.26403 0.33604 0.05584 26 8 H 1S -0.19751 -0.02555 -0.06124 -0.10408 27 9 H 1S 0.39620 0.00979 -0.05200 -0.28372 28 10 H 1S -0.20106 0.02327 -0.06199 0.10426 29 11 H 1S 0.04120 0.27807 0.32658 -0.05609 30 12 H 1S 0.17204 -0.01849 -0.12788 0.38465 31 13 H 1S 0.39652 -0.01195 -0.05095 0.28390 32 14 H 1S 0.04575 -0.41874 0.38336 -0.05679 33 15 H 1S 0.04580 0.43368 0.36488 0.05642 34 16 H 1S 0.17180 0.01329 -0.12907 -0.38402 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11899 2 1PX -0.01140 1.02285 3 1PY 0.05832 -0.00967 1.02268 4 1PZ -0.00612 -0.03904 -0.00830 1.11566 5 2 C 1S 0.01383 0.13475 0.02010 0.04812 1.12395 6 1PX -0.10899 -0.39892 -0.08759 -0.17354 -0.03132 7 1PY -0.04881 -0.15082 -0.01837 -0.05874 0.03035 8 1PZ -0.06689 -0.22212 -0.05102 -0.09433 0.03544 9 3 C 1S -0.00181 -0.00224 -0.00068 0.00571 0.29853 10 1PX 0.02098 -0.00782 0.02381 0.00269 -0.36539 11 1PY 0.00439 0.00042 0.00610 0.00786 0.23701 12 1PZ 0.02370 -0.01336 0.02093 0.00327 0.25154 13 4 C 1S -0.00624 -0.01322 -0.00017 -0.00545 -0.00277 14 1PX 0.03938 0.21604 0.03033 0.08622 -0.00705 15 1PY -0.00563 -0.02226 -0.00576 -0.01072 -0.00751 16 1PZ 0.02948 0.17221 0.02539 0.06726 -0.01579 17 5 C 1S -0.00426 -0.03242 -0.00106 -0.01395 -0.03376 18 1PX -0.00868 0.00883 -0.02252 0.00304 0.04164 19 1PY -0.00411 -0.00741 0.01005 -0.00281 -0.02931 20 1PZ -0.01253 -0.01805 -0.01463 -0.00976 0.01856 21 6 C 1S 0.30555 0.07605 -0.49399 0.03039 -0.00428 22 1PX 0.07199 0.66149 0.05739 0.22456 -0.03246 23 1PY 0.49461 -0.04620 -0.64643 -0.01890 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14 15 11 1PY 0.99336 12 1PZ -0.02304 1.05075 13 4 C 1S -0.48748 0.03080 1.10059 14 1PX -0.00894 0.24269 0.05298 1.00979 15 1PY -0.64804 0.01729 -0.02874 -0.02682 0.99280 16 1PZ -0.01573 0.31165 -0.03456 -0.00537 0.02301 17 5 C 1S 0.00745 -0.01582 0.29849 -0.36295 -0.24059 18 1PX 0.02562 -0.02079 0.33288 0.19966 -0.30562 19 1PY 0.01556 -0.00123 0.25775 -0.34322 -0.06964 20 1PZ -0.00075 -0.01490 -0.27024 0.51561 0.18312 21 6 C 1S 0.00597 0.02955 -0.00180 0.02103 -0.00419 22 1PX 0.02421 0.17305 -0.00220 -0.00752 -0.00055 23 1PY -0.00581 -0.02392 0.00067 -0.02394 0.00588 24 1PZ 0.01148 0.06757 0.00571 0.00276 -0.00782 25 7 H 1S 0.00810 0.03362 0.00204 -0.00865 0.00208 26 8 H 1S -0.00243 -0.00264 0.04892 0.00275 0.06706 27 9 H 1S 0.38226 -0.56362 -0.01954 -0.00753 -0.01998 28 10 H 1S -0.06703 0.00971 -0.01342 0.01602 0.00257 29 11 H 1S -0.00215 -0.00721 0.00801 0.03160 -0.00781 30 12 H 1S 0.01690 -0.03443 0.00167 0.02992 0.00621 31 13 H 1S 0.01992 -0.01005 0.56721 0.42696 -0.37786 32 14 H 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10 1PX 0.00000 0.00000 0.00000 0.00000 1.00931 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.99336 12 1PZ 0.00000 1.05075 13 4 C 1S 0.00000 0.00000 1.10059 14 1PX 0.00000 0.00000 0.00000 1.00979 15 1PY 0.00000 0.00000 0.00000 0.00000 0.99280 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.05065 17 5 C 1S 0.00000 1.12399 18 1PX 0.00000 0.00000 0.98522 19 1PY 0.00000 0.00000 0.00000 1.08805 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.07124 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.11902 22 1PX 0.00000 1.02280 23 1PY 0.00000 0.00000 1.02284 24 1PZ 0.00000 0.00000 0.00000 1.11578 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.86255 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.86535 27 9 H 1S 0.00000 0.86250 28 10 H 1S 0.00000 0.00000 0.86534 29 11 H 1S 0.00000 0.00000 0.00000 0.86256 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.85080 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 13 H 1S 0.86250 32 14 H 1S 0.00000 0.85614 33 15 H 1S 0.00000 0.00000 0.85615 34 16 H 1S 0.00000 0.00000 0.00000 0.85079 Gross orbital populations: 1 1 1 C 1S 1.11899 2 1PX 1.02285 3 1PY 1.02268 4 1PZ 1.11566 5 2 C 1S 1.12395 6 1PX 0.98514 7 1PY 1.08817 8 1PZ 1.07110 9 3 C 1S 1.10057 10 1PX 1.00931 11 1PY 0.99336 12 1PZ 1.05075 13 4 C 1S 1.10059 14 1PX 1.00979 15 1PY 0.99280 16 1PZ 1.05065 17 5 C 1S 1.12399 18 1PX 0.98522 19 1PY 1.08805 20 1PZ 1.07124 21 6 C 1S 1.11902 22 1PX 1.02280 23 1PY 1.02284 24 1PZ 1.11578 25 7 H 1S 0.86255 26 8 H 1S 0.86535 27 9 H 1S 0.86250 28 10 H 1S 0.86534 29 11 H 1S 0.86256 30 12 H 1S 0.85080 31 13 H 1S 0.86250 32 14 H 1S 0.85614 33 15 H 1S 0.85615 34 16 H 1S 0.85079 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.280179 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.268365 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.153989 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153833 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.268504 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.280442 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862551 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.865348 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.862500 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865345 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.862556 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850801 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.862505 0.000000 0.000000 0.000000 14 H 0.000000 0.856142 0.000000 0.000000 15 H 0.000000 0.000000 0.856151 0.000000 16 H 0.000000 0.000000 0.000000 0.850790 Mulliken charges: 1 1 C -0.280179 2 C -0.268365 3 C -0.153989 4 C -0.153833 5 C -0.268504 6 C -0.280442 7 H 0.137449 8 H 0.134652 9 H 0.137500 10 H 0.134655 11 H 0.137444 12 H 0.149199 13 H 0.137495 14 H 0.143858 15 H 0.143849 16 H 0.149210 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.001119 2 C 0.015497 3 C -0.016489 4 C -0.016337 5 C 0.015350 6 C 0.000859 APT charges: 1 1 C -0.303605 2 C -0.219530 3 C -0.194585 4 C -0.194132 5 C -0.219869 6 C -0.303892 7 H 0.150682 8 H 0.154932 9 H 0.154328 10 H 0.154857 11 H 0.150676 12 H 0.122261 13 H 0.154221 14 H 0.135694 15 H 0.135705 16 H 0.122183 Sum of APT charges = -0.00008 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.017219 2 C 0.057584 3 C -0.040257 4 C -0.039910 5 C 0.057248 6 C -0.017522 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5320 Y= -0.0012 Z= 0.1477 Tot= 0.5521 N-N= 1.440453233814D+02 E-N=-2.461409228204D+02 KE=-2.102698985795D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057630 -1.075183 2 O -0.952674 -0.971439 3 O -0.926209 -0.941259 4 O -0.805946 -0.818311 5 O -0.751840 -0.777566 6 O -0.656481 -0.680197 7 O -0.619255 -0.613086 8 O -0.588258 -0.586497 9 O -0.530462 -0.499578 10 O -0.512330 -0.489795 11 O -0.501744 -0.505161 12 O -0.462290 -0.453827 13 O -0.461054 -0.480582 14 O -0.440211 -0.447703 15 O -0.429251 -0.457708 16 O -0.327556 -0.360868 17 O -0.325313 -0.354736 18 V 0.017332 -0.260065 19 V 0.030649 -0.254574 20 V 0.098269 -0.218327 21 V 0.184947 -0.168038 22 V 0.193662 -0.188108 23 V 0.209686 -0.151716 24 V 0.210100 -0.237052 25 V 0.216294 -0.211617 26 V 0.218228 -0.178892 27 V 0.224920 -0.243695 28 V 0.229018 -0.244548 29 V 0.234958 -0.245853 30 V 0.238252 -0.189039 31 V 0.239733 -0.207087 32 V 0.244452 -0.201754 33 V 0.244609 -0.228598 34 V 0.249278 -0.209636 Total kinetic energy from orbitals=-2.102698985795D+01 Exact polarizability: 62.781 -0.023 67.155 -6.707 -0.035 33.555 Approx polarizability: 52.501 -0.030 60.150 -7.635 -0.041 24.967 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -949.3494 -0.5941 -0.1280 -0.0065 3.9281 4.3430 Low frequencies --- 5.7526 145.0474 200.4472 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5108199 4.9042373 3.6311973 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -949.3494 145.0473 200.4472 Red. masses -- 6.8284 2.0457 4.7264 Frc consts -- 3.6260 0.0254 0.1119 IR Inten -- 15.7229 0.5789 2.1960 Atom AN X Y Z X Y Z X Y Z 1 6 -0.31 -0.14 -0.12 -0.07 -0.04 0.16 0.01 0.21 0.09 2 6 0.33 0.09 0.09 0.07 0.05 -0.05 -0.24 -0.15 -0.10 3 6 -0.03 0.11 0.04 0.01 -0.02 -0.05 -0.12 -0.08 -0.06 4 6 -0.03 -0.11 0.04 -0.01 -0.02 0.05 0.12 -0.08 0.06 5 6 0.33 -0.09 0.09 -0.07 0.05 0.05 0.24 -0.14 0.11 6 6 -0.31 0.14 -0.12 0.07 -0.04 -0.16 -0.02 0.21 -0.09 7 1 0.19 0.05 0.08 -0.02 -0.28 0.37 -0.09 0.09 0.12 8 1 0.10 0.06 0.07 0.06 0.04 -0.14 -0.25 -0.14 -0.10 9 1 -0.10 -0.05 -0.13 0.00 -0.08 -0.10 -0.22 -0.04 -0.12 10 1 0.10 -0.06 0.07 -0.06 0.04 0.14 0.26 -0.14 0.11 11 1 0.19 -0.05 0.08 0.02 -0.28 -0.37 0.09 0.09 -0.12 12 1 -0.25 0.07 -0.17 -0.10 0.12 0.02 0.03 -0.10 0.01 13 1 -0.10 0.05 -0.13 0.00 -0.08 0.10 0.22 -0.04 0.12 14 1 0.19 -0.05 0.08 0.20 0.21 -0.30 0.17 0.30 -0.09 15 1 0.19 0.05 0.08 -0.20 0.21 0.29 -0.17 0.30 0.09 16 1 -0.25 -0.07 -0.17 0.10 0.12 -0.02 -0.03 -0.10 -0.01 4 5 6 A A A Frequencies -- 272.2940 355.0583 406.9538 Red. masses -- 2.6560 2.7486 2.0301 Frc consts -- 0.1160 0.2042 0.1981 IR Inten -- 0.4110 0.6352 1.2584 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 -0.07 0.11 0.00 0.00 0.11 -0.03 0.02 2 6 0.03 -0.07 0.16 0.01 0.22 -0.01 0.05 0.01 0.06 3 6 -0.14 0.00 -0.09 -0.13 0.00 0.04 -0.11 0.03 -0.12 4 6 -0.14 0.00 -0.09 -0.13 0.00 0.04 0.11 0.03 0.12 5 6 0.03 0.07 0.16 0.02 -0.22 -0.01 -0.05 0.01 -0.06 6 6 0.10 0.00 -0.07 0.11 0.00 0.00 -0.11 -0.03 -0.02 7 1 0.03 0.01 -0.13 0.09 -0.01 -0.01 0.17 0.03 0.01 8 1 0.03 -0.06 0.35 0.09 0.21 -0.26 -0.06 0.00 0.09 9 1 -0.33 0.04 -0.21 -0.19 -0.11 -0.10 -0.39 -0.01 -0.36 10 1 0.03 0.06 0.35 0.09 -0.21 -0.26 0.06 0.00 -0.09 11 1 0.03 -0.01 -0.13 0.09 0.01 -0.01 -0.17 0.03 -0.01 12 1 0.12 0.22 0.14 0.02 -0.47 0.07 -0.29 -0.02 -0.13 13 1 -0.33 -0.04 -0.21 -0.19 0.10 -0.10 0.39 -0.01 0.36 14 1 0.20 0.00 -0.06 0.09 0.01 -0.01 -0.18 -0.06 -0.01 15 1 0.20 0.00 -0.06 0.09 -0.01 -0.01 0.18 -0.06 0.01 16 1 0.13 -0.22 0.14 0.02 0.47 0.07 0.28 -0.02 0.13 7 8 9 A A A Frequencies -- 467.3796 592.4374 662.0564 Red. masses -- 3.6293 2.3565 1.0870 Frc consts -- 0.4671 0.4873 0.2807 IR Inten -- 3.5511 3.2362 6.0042 Atom AN X Y Z X Y Z X Y Z 1 6 0.27 -0.06 0.11 0.01 0.00 0.00 0.02 0.00 -0.05 2 6 -0.09 0.02 -0.08 -0.03 0.09 0.07 -0.01 -0.01 0.01 3 6 0.08 0.04 0.07 -0.12 -0.13 0.13 0.00 0.00 0.02 4 6 -0.08 0.04 -0.07 0.13 -0.13 -0.13 0.00 0.00 0.02 5 6 0.09 0.02 0.08 0.03 0.09 -0.07 -0.01 0.01 0.01 6 6 -0.27 -0.07 -0.11 -0.01 0.00 0.00 0.02 0.00 -0.05 7 1 0.29 -0.06 0.14 0.00 0.00 -0.01 0.41 -0.07 0.29 8 1 -0.09 0.02 -0.17 0.14 0.08 -0.30 -0.02 -0.01 0.02 9 1 0.25 0.07 0.22 -0.22 -0.05 0.08 -0.03 0.00 -0.01 10 1 0.09 0.02 0.17 -0.14 0.08 0.30 -0.02 0.01 0.02 11 1 -0.30 -0.06 -0.14 0.00 0.00 0.01 0.41 0.08 0.29 12 1 0.01 0.13 0.00 0.10 0.48 -0.17 0.02 0.02 0.02 13 1 -0.25 0.07 -0.22 0.22 -0.04 -0.08 -0.03 0.00 -0.01 14 1 -0.29 -0.05 -0.11 -0.04 -0.01 0.00 -0.47 -0.08 -0.08 15 1 0.29 -0.05 0.11 0.04 -0.01 0.00 -0.47 0.07 -0.08 16 1 -0.01 0.13 0.00 -0.10 0.48 0.17 0.02 -0.02 0.02 10 11 12 A A A Frequencies -- 713.0026 796.8207 863.2298 Red. masses -- 1.1620 1.2235 1.0314 Frc consts -- 0.3480 0.4577 0.4528 IR Inten -- 23.7789 0.0036 9.0470 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.02 0.02 -0.01 0.01 -0.01 0.00 0.03 2 6 0.01 -0.04 0.02 -0.02 0.03 -0.03 0.00 0.00 0.00 3 6 0.05 -0.01 0.03 -0.07 -0.02 -0.03 -0.01 0.00 0.00 4 6 0.05 0.01 0.03 0.07 -0.02 0.03 -0.01 0.00 0.00 5 6 0.00 0.04 0.02 0.02 0.03 0.03 0.00 0.00 0.00 6 6 -0.03 0.00 -0.02 -0.02 -0.01 -0.01 -0.01 0.00 0.03 7 1 -0.04 0.01 -0.04 0.06 -0.02 0.04 0.21 0.42 -0.16 8 1 -0.31 -0.10 -0.31 0.41 0.11 0.33 0.00 0.00 0.00 9 1 -0.28 -0.03 -0.25 0.05 -0.01 0.06 0.03 0.00 0.03 10 1 -0.32 0.10 -0.31 -0.40 0.11 -0.33 0.00 0.00 0.01 11 1 -0.04 -0.01 -0.04 -0.06 -0.02 -0.04 0.22 -0.42 -0.16 12 1 0.29 -0.16 0.18 0.36 -0.14 0.20 0.02 0.01 0.01 13 1 -0.28 0.02 -0.24 -0.05 -0.01 -0.06 0.03 0.00 0.03 14 1 0.01 0.02 -0.02 -0.03 0.02 -0.03 -0.05 0.42 -0.26 15 1 0.01 -0.02 -0.02 0.03 0.02 0.03 -0.04 -0.42 -0.26 16 1 0.29 0.16 0.18 -0.36 -0.14 -0.20 0.02 -0.01 0.01 13 14 15 A A A Frequencies -- 897.8690 924.2058 926.9667 Red. masses -- 1.2699 1.1335 1.0663 Frc consts -- 0.6032 0.5705 0.5398 IR Inten -- 8.9003 26.7769 0.8826 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.04 0.03 0.00 0.01 0.01 0.01 0.00 -0.05 2 6 -0.03 0.01 -0.06 -0.01 -0.04 -0.01 0.00 0.00 0.00 3 6 0.01 0.04 0.04 0.04 -0.02 0.04 -0.01 0.00 0.01 4 6 0.01 -0.04 0.04 0.04 0.02 0.04 0.01 0.00 -0.01 5 6 -0.03 -0.01 -0.05 -0.01 0.04 -0.01 0.00 0.00 0.00 6 6 0.05 0.04 0.03 0.00 -0.01 0.01 -0.01 0.00 0.05 7 1 0.21 0.03 0.10 -0.06 0.02 -0.04 0.45 0.03 0.25 8 1 -0.32 -0.02 0.06 0.45 0.03 0.03 -0.02 0.00 0.02 9 1 -0.20 -0.06 -0.19 -0.33 -0.03 -0.27 0.01 0.02 0.03 10 1 -0.32 0.02 0.06 0.45 -0.02 0.02 0.00 0.00 -0.02 11 1 0.21 -0.03 0.10 -0.08 -0.02 -0.05 -0.44 0.02 -0.25 12 1 -0.27 0.26 -0.21 -0.27 -0.11 -0.05 -0.04 -0.01 -0.02 13 1 -0.20 0.06 -0.19 -0.34 0.02 -0.27 0.00 0.02 -0.03 14 1 0.23 0.01 0.07 -0.09 0.02 -0.03 0.46 -0.02 0.13 15 1 0.24 -0.01 0.07 -0.10 -0.02 -0.03 -0.46 -0.03 -0.13 16 1 -0.27 -0.26 -0.21 -0.27 0.11 -0.05 0.05 -0.01 0.02 16 17 18 A A A Frequencies -- 954.6733 973.5180 1035.5948 Red. masses -- 1.3245 1.4213 1.1316 Frc consts -- 0.7112 0.7936 0.7150 IR Inten -- 5.4551 2.0828 0.7646 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 -0.01 -0.01 0.00 0.00 -0.04 0.00 -0.02 2 6 -0.01 0.10 -0.03 0.02 0.02 0.02 0.03 -0.03 0.02 3 6 0.04 0.02 0.03 -0.10 -0.02 -0.08 -0.01 0.02 -0.02 4 6 0.04 -0.02 0.03 0.10 -0.02 0.08 0.01 0.02 0.02 5 6 -0.01 -0.10 -0.03 -0.02 0.02 -0.02 -0.03 -0.03 -0.02 6 6 -0.02 -0.03 -0.01 0.01 0.00 0.00 0.04 0.00 0.02 7 1 -0.21 -0.02 -0.10 0.00 0.02 -0.01 0.28 0.05 0.16 8 1 -0.04 0.11 0.42 -0.17 -0.01 -0.05 -0.19 -0.08 -0.27 9 1 -0.10 -0.11 -0.17 0.48 0.04 0.42 -0.03 0.07 0.00 10 1 -0.04 -0.11 0.42 0.17 -0.01 0.05 0.20 -0.07 0.27 11 1 -0.21 0.02 -0.10 0.00 0.02 0.01 -0.28 0.05 -0.16 12 1 0.31 0.23 -0.01 -0.20 0.00 -0.07 0.39 -0.01 0.12 13 1 -0.10 0.11 -0.17 -0.48 0.03 -0.42 0.03 0.07 0.00 14 1 -0.21 0.02 -0.07 -0.04 -0.01 0.00 -0.29 0.10 -0.10 15 1 -0.20 -0.02 -0.07 0.04 -0.01 0.00 0.29 0.10 0.10 16 1 0.31 -0.23 -0.01 0.20 0.00 0.07 -0.39 -0.02 -0.12 19 20 21 A A A Frequencies -- 1047.8570 1092.1609 1092.7735 Red. masses -- 1.4829 1.2322 1.3096 Frc consts -- 0.9593 0.8659 0.9214 IR Inten -- 10.1420 92.6841 20.6663 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.01 0.01 0.00 0.01 0.10 0.01 0.03 2 6 -0.01 0.10 -0.04 0.03 0.00 0.03 0.08 0.04 0.05 3 6 -0.01 -0.06 0.07 0.01 0.02 -0.02 -0.01 -0.01 -0.01 4 6 0.01 -0.06 -0.07 0.00 -0.01 -0.02 0.01 -0.02 -0.01 5 6 0.01 0.10 0.04 0.08 -0.03 0.06 -0.03 0.02 -0.01 6 6 0.03 0.00 0.01 0.08 -0.01 0.03 -0.06 0.01 -0.01 7 1 0.13 0.02 0.08 -0.18 -0.03 -0.09 -0.37 -0.12 -0.19 8 1 -0.39 0.05 0.28 -0.10 -0.02 -0.10 -0.40 -0.05 -0.15 9 1 -0.04 -0.21 -0.06 0.00 0.08 0.02 0.00 -0.05 -0.03 10 1 0.39 0.05 -0.28 -0.36 0.05 -0.18 0.18 -0.01 0.02 11 1 -0.13 0.01 -0.08 -0.38 0.10 -0.20 0.11 -0.05 0.05 12 1 -0.15 -0.31 0.10 -0.43 0.10 -0.16 0.15 -0.10 0.09 13 1 0.04 -0.20 0.06 0.00 -0.02 -0.01 0.00 -0.09 0.03 14 1 -0.20 0.04 -0.05 -0.47 0.08 -0.13 0.15 0.03 0.02 15 1 0.20 0.04 0.05 -0.20 -0.07 -0.07 -0.47 -0.05 -0.11 16 1 0.15 -0.31 -0.10 -0.17 0.01 -0.04 -0.43 -0.15 -0.18 22 23 24 A A A Frequencies -- 1132.4373 1176.3986 1247.8336 Red. masses -- 1.4926 1.2994 1.1550 Frc consts -- 1.1278 1.0595 1.0596 IR Inten -- 0.3238 3.2337 0.8765 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.14 -0.01 0.00 0.00 0.01 0.00 0.00 2 6 0.01 0.00 0.00 -0.04 0.04 0.02 0.05 0.00 -0.05 3 6 0.00 0.00 0.00 0.06 0.07 -0.04 -0.01 -0.03 0.02 4 6 0.00 0.00 0.00 0.06 -0.07 -0.04 0.01 -0.03 -0.02 5 6 -0.01 0.00 0.00 -0.03 -0.04 0.02 -0.05 0.00 0.05 6 6 0.05 0.00 -0.14 -0.01 0.00 0.00 -0.01 0.00 0.00 7 1 0.14 0.46 -0.12 0.05 0.01 0.03 -0.04 0.00 -0.03 8 1 -0.03 0.00 -0.02 -0.04 0.06 0.14 0.03 -0.01 -0.08 9 1 -0.01 -0.01 -0.01 -0.21 0.60 0.13 -0.26 0.55 0.21 10 1 0.03 0.00 0.02 -0.04 -0.06 0.14 -0.03 -0.01 0.08 11 1 -0.14 0.46 0.12 0.05 -0.01 0.03 0.04 0.00 0.03 12 1 0.07 -0.04 0.04 -0.04 -0.17 0.05 -0.12 -0.20 0.10 13 1 0.01 -0.01 0.01 -0.20 -0.60 0.13 0.26 0.55 -0.21 14 1 0.04 -0.44 0.17 0.04 0.00 0.01 0.01 0.01 -0.01 15 1 -0.03 -0.44 -0.17 0.04 0.00 0.01 -0.01 0.01 0.01 16 1 -0.07 -0.04 -0.04 -0.04 0.17 0.05 0.12 -0.20 -0.10 25 26 27 A A A Frequencies -- 1298.0527 1306.1298 1324.1587 Red. masses -- 1.1637 1.0428 1.1123 Frc consts -- 1.1553 1.0481 1.1491 IR Inten -- 4.1812 0.3254 23.8913 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 -0.04 0.00 -0.01 0.07 0.00 2 6 0.02 0.01 -0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 3 6 -0.04 -0.04 0.05 -0.01 0.00 0.01 0.00 0.00 0.00 4 6 -0.04 0.04 0.05 -0.01 0.00 0.01 0.00 0.00 0.00 5 6 0.02 -0.01 -0.03 0.00 0.01 -0.01 0.00 0.00 0.00 6 6 0.01 0.00 0.00 0.00 0.04 0.00 0.00 0.07 0.00 7 1 -0.03 0.00 -0.02 -0.08 -0.43 0.23 -0.07 -0.39 0.28 8 1 0.16 -0.01 -0.30 0.04 0.00 0.02 0.01 0.00 -0.02 9 1 -0.19 0.29 0.16 0.00 0.01 0.01 0.00 0.01 0.00 10 1 0.16 0.02 -0.30 0.04 0.00 0.02 -0.01 0.00 0.02 11 1 -0.03 0.00 -0.02 -0.08 0.43 0.23 0.07 -0.39 -0.29 12 1 0.19 0.42 -0.12 0.04 -0.02 0.01 0.01 -0.02 0.01 13 1 -0.18 -0.30 0.16 0.00 -0.01 0.01 0.00 0.01 0.00 14 1 -0.02 -0.01 0.00 0.10 0.44 -0.22 -0.15 -0.41 0.26 15 1 -0.02 0.01 0.00 0.11 -0.44 -0.22 0.15 -0.40 -0.26 16 1 0.19 -0.42 -0.12 0.04 0.02 0.01 -0.01 -0.02 -0.01 28 29 30 A A A Frequencies -- 1328.2250 1388.6494 1443.8526 Red. masses -- 1.1035 2.1683 3.8980 Frc consts -- 1.1470 2.4635 4.7878 IR Inten -- 9.6705 15.5487 1.3762 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.04 -0.01 -0.07 0.25 -0.03 2 6 -0.03 0.02 0.03 -0.10 0.07 0.12 0.03 0.08 0.06 3 6 -0.02 0.03 0.03 0.07 0.12 -0.06 0.05 -0.21 -0.04 4 6 0.02 0.03 -0.03 0.07 -0.12 -0.06 0.05 0.22 -0.04 5 6 0.03 0.02 -0.03 -0.10 -0.07 0.12 0.03 -0.08 0.06 6 6 0.00 0.00 0.00 -0.02 -0.04 -0.01 -0.07 -0.26 -0.03 7 1 0.00 0.00 -0.01 0.05 -0.02 0.08 0.14 -0.04 0.31 8 1 0.26 0.01 -0.42 0.25 0.06 -0.41 -0.24 0.02 0.05 9 1 0.06 -0.17 -0.05 0.15 -0.18 -0.18 -0.09 0.03 -0.01 10 1 -0.26 0.00 0.42 0.25 -0.06 -0.41 -0.24 -0.02 0.05 11 1 0.00 0.00 0.01 0.05 0.02 0.08 0.14 0.04 0.31 12 1 -0.14 -0.44 0.09 0.01 0.32 -0.01 -0.25 0.08 -0.09 13 1 -0.05 -0.17 0.05 0.15 0.18 -0.18 -0.09 -0.03 -0.01 14 1 0.00 0.02 -0.01 0.08 0.03 -0.02 0.30 0.06 -0.12 15 1 0.00 0.02 0.01 0.08 -0.03 -0.02 0.30 -0.05 -0.12 16 1 0.15 -0.44 -0.09 0.01 -0.32 -0.01 -0.25 -0.08 -0.09 31 32 33 A A A Frequencies -- 1605.7932 1609.6533 2704.6808 Red. masses -- 8.9506 7.0481 1.0872 Frc consts -- 13.5983 10.7594 4.6858 IR Inten -- 1.5972 0.1668 0.7424 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.39 0.00 0.01 0.01 0.01 -0.02 0.00 0.05 2 6 0.12 -0.14 -0.13 0.20 -0.18 -0.20 0.00 0.01 -0.01 3 6 -0.14 0.34 0.12 -0.25 0.21 0.23 0.00 0.00 0.00 4 6 -0.14 -0.35 0.13 0.24 0.21 -0.23 0.00 0.00 0.00 5 6 0.12 0.15 -0.13 -0.20 -0.18 0.20 0.00 0.01 0.01 6 6 0.01 -0.39 0.01 -0.01 0.01 -0.01 0.02 0.00 -0.05 7 1 -0.11 -0.01 0.18 -0.06 -0.03 -0.02 0.24 -0.27 -0.33 8 1 0.05 -0.09 -0.05 -0.02 -0.16 0.09 0.01 -0.09 0.00 9 1 0.01 0.03 0.07 0.08 -0.37 0.00 0.02 0.02 -0.03 10 1 0.05 0.10 -0.04 0.02 -0.16 -0.09 -0.01 -0.08 0.00 11 1 -0.11 0.00 0.18 0.05 -0.03 0.02 -0.24 -0.27 0.33 12 1 0.12 -0.14 -0.02 -0.09 0.16 0.09 0.05 -0.04 -0.13 13 1 0.01 -0.02 0.07 -0.08 -0.37 0.00 -0.02 0.02 0.03 14 1 0.08 0.00 -0.19 0.00 -0.02 0.01 -0.06 0.26 0.39 15 1 0.08 0.00 -0.19 0.00 -0.02 -0.02 0.06 0.26 -0.39 16 1 0.11 0.13 -0.01 0.09 0.16 -0.09 -0.05 -0.05 0.14 34 35 36 A A A Frequencies -- 2708.7159 2711.7512 2735.8114 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7091 4.7169 4.8809 IR Inten -- 26.4472 10.0127 86.9625 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 -0.03 0.00 0.06 2 6 0.01 0.04 -0.04 -0.01 -0.04 0.04 0.00 0.00 0.00 3 6 -0.01 0.00 0.01 0.01 0.01 -0.01 0.00 0.00 0.00 4 6 -0.01 0.00 0.01 -0.01 0.01 0.01 0.00 0.00 0.00 5 6 0.01 -0.04 -0.04 0.01 -0.04 -0.04 0.00 0.00 0.00 6 6 0.00 0.00 0.01 0.01 0.00 -0.01 -0.03 0.00 0.06 7 1 0.03 -0.03 -0.04 0.06 -0.07 -0.09 0.24 -0.28 -0.34 8 1 0.06 -0.36 0.01 -0.05 0.36 -0.01 -0.01 0.06 0.00 9 1 0.09 0.08 -0.11 -0.11 -0.09 0.13 -0.02 -0.02 0.02 10 1 0.05 0.35 0.01 0.05 0.37 0.02 -0.01 -0.06 0.00 11 1 0.03 0.04 -0.05 -0.06 -0.07 0.08 0.24 0.29 -0.34 12 1 -0.18 0.16 0.52 -0.17 0.16 0.50 0.01 -0.01 -0.03 13 1 0.09 -0.08 -0.11 0.11 -0.10 -0.14 -0.02 0.02 0.02 14 1 0.00 -0.02 -0.02 -0.02 0.07 0.10 0.07 -0.27 -0.39 15 1 0.00 0.01 -0.01 0.01 0.07 -0.10 0.06 0.27 -0.39 16 1 -0.18 -0.17 0.54 0.16 0.15 -0.47 0.01 0.01 -0.03 37 38 39 A A A Frequencies -- 2752.0899 2758.4233 2762.5757 Red. masses -- 1.0730 1.0529 1.0516 Frc consts -- 4.7882 4.7201 4.7287 IR Inten -- 65.9347 90.7137 28.2017 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 -0.03 0.01 -0.01 0.02 0.00 2 6 0.00 0.02 -0.01 0.00 0.02 0.00 0.01 -0.03 -0.02 3 6 0.03 0.03 -0.03 0.01 0.01 -0.02 0.00 0.00 0.00 4 6 -0.03 0.03 0.03 0.01 -0.01 -0.02 0.00 0.00 0.00 5 6 0.00 0.02 0.01 0.00 -0.02 0.00 -0.01 -0.03 0.02 6 6 0.00 0.00 0.00 0.01 0.03 0.01 0.01 0.02 0.00 7 1 0.01 -0.01 -0.02 -0.19 0.20 0.28 0.11 -0.11 -0.16 8 1 0.02 -0.16 0.01 0.04 -0.28 0.03 -0.06 0.50 -0.05 9 1 -0.37 -0.32 0.46 -0.16 -0.14 0.20 -0.02 -0.02 0.03 10 1 -0.02 -0.16 -0.01 0.03 0.28 0.03 0.05 0.50 0.05 11 1 -0.01 -0.01 0.02 -0.19 -0.20 0.28 -0.11 -0.12 0.16 12 1 0.04 -0.03 -0.11 0.02 -0.03 -0.07 0.10 -0.13 -0.32 13 1 0.37 -0.32 -0.47 -0.16 0.14 0.20 0.01 -0.01 -0.01 14 1 0.01 -0.02 -0.04 0.07 -0.21 -0.35 0.04 -0.13 -0.21 15 1 -0.01 -0.02 0.04 0.07 0.21 -0.36 -0.04 -0.13 0.22 16 1 -0.04 -0.03 0.11 0.02 0.04 -0.07 -0.10 -0.13 0.32 40 41 42 A A A Frequencies -- 2763.7560 2771.6555 2774.1202 Red. masses -- 1.0706 1.0499 1.0525 Frc consts -- 4.8183 4.7521 4.7721 IR Inten -- 118.1733 24.7689 140.7956 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.01 -0.02 0.00 0.01 -0.04 0.00 2 6 -0.01 0.00 0.02 0.01 -0.03 -0.02 0.01 -0.01 -0.01 3 6 -0.03 -0.02 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 4 6 -0.03 0.02 0.04 0.00 0.01 0.00 0.00 0.00 0.00 5 6 -0.01 0.00 0.02 0.01 0.03 -0.02 -0.01 -0.01 0.01 6 6 0.00 0.01 0.01 0.01 0.02 0.00 -0.01 -0.04 0.00 7 1 -0.07 0.07 0.10 -0.13 0.13 0.18 -0.21 0.22 0.30 8 1 0.01 -0.09 0.01 -0.06 0.51 -0.05 -0.03 0.25 -0.03 9 1 0.33 0.29 -0.42 0.04 0.03 -0.04 -0.04 -0.03 0.05 10 1 0.01 0.11 0.02 -0.06 -0.51 -0.05 0.03 0.27 0.03 11 1 -0.07 -0.08 0.11 -0.12 -0.12 0.18 0.21 0.22 -0.31 12 1 0.07 -0.07 -0.21 -0.09 0.11 0.29 0.06 -0.07 -0.19 13 1 0.34 -0.29 -0.42 0.04 -0.03 -0.05 0.04 -0.03 -0.05 14 1 0.03 -0.10 -0.17 0.04 -0.11 -0.19 -0.07 0.22 0.37 15 1 0.03 0.10 -0.16 0.04 0.12 -0.20 0.07 0.22 -0.37 16 1 0.07 0.07 -0.20 -0.09 -0.12 0.29 -0.06 -0.07 0.18 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 410.24258 466.82516 734.98805 X 0.99964 -0.00180 -0.02684 Y 0.00179 1.00000 -0.00012 Z 0.02684 0.00007 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21113 0.18554 0.11784 Rotational constants (GHZ): 4.39921 3.86599 2.45547 1 imaginary frequencies ignored. Zero-point vibrational energy 339291.5 (Joules/Mol) 81.09262 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.69 288.40 391.77 510.85 585.52 (Kelvin) 672.45 852.38 952.55 1025.85 1146.45 1241.99 1291.83 1329.72 1333.70 1373.56 1400.67 1489.99 1507.63 1571.37 1572.26 1629.32 1692.57 1795.35 1867.61 1879.23 1905.17 1911.02 1997.95 2077.38 2310.38 2315.93 3891.43 3897.23 3901.60 3936.22 3959.64 3968.75 3974.73 3976.42 3987.79 3991.34 Zero-point correction= 0.129229 (Hartree/Particle) Thermal correction to Energy= 0.135648 Thermal correction to Enthalpy= 0.136592 Thermal correction to Gibbs Free Energy= 0.099764 Sum of electronic and zero-point Energies= 0.242090 Sum of electronic and thermal Energies= 0.248508 Sum of electronic and thermal Enthalpies= 0.249452 Sum of electronic and thermal Free Energies= 0.212625 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.120 24.777 77.510 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.445 Vibrational 83.343 18.815 11.935 Vibration 1 0.616 1.908 2.736 Vibration 2 0.638 1.839 2.129 Vibration 3 0.675 1.724 1.582 Vibration 4 0.731 1.565 1.144 Vibration 5 0.772 1.455 0.937 Vibration 6 0.825 1.322 0.745 Vibration 7 0.950 1.048 0.463 Q Log10(Q) Ln(Q) Total Bot 0.129314D-45 -45.888353 -105.661837 Total V=0 0.357171D+14 13.552876 31.206651 Vib (Bot) 0.329432D-58 -58.482234 -134.660321 Vib (Bot) 1 0.139992D+01 0.146103 0.336414 Vib (Bot) 2 0.994582D+00 -0.002359 -0.005432 Vib (Bot) 3 0.708920D+00 -0.149403 -0.344012 Vib (Bot) 4 0.517918D+00 -0.285739 -0.657939 Vib (Bot) 5 0.435736D+00 -0.360776 -0.830718 Vib (Bot) 6 0.361689D+00 -0.441665 -1.016970 Vib (Bot) 7 0.254001D+00 -0.595164 -1.370415 Vib (V=0) 0.909903D+01 0.958995 2.208167 Vib (V=0) 1 0.198653D+01 0.298095 0.686389 Vib (V=0) 2 0.161319D+01 0.207686 0.478214 Vib (V=0) 3 0.136751D+01 0.135929 0.312989 Vib (V=0) 4 0.121989D+01 0.086320 0.198759 Vib (V=0) 5 0.116322D+01 0.065663 0.151195 Vib (V=0) 6 0.111711D+01 0.048094 0.110741 Vib (V=0) 7 0.106082D+01 0.025641 0.059040 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134302D+06 5.128084 11.807850 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000024911 0.000037949 0.000023922 2 6 -0.000004911 -0.000024086 0.000038401 3 6 0.000095942 0.000064855 0.000002264 4 6 -0.000094958 -0.000093097 -0.000024749 5 6 -0.000020173 -0.000012462 -0.000044381 6 6 0.000047262 0.000027778 -0.000010922 7 1 -0.000002776 -0.000027128 -0.000016444 8 1 0.000002627 -0.000004850 -0.000010650 9 1 0.000001814 -0.000021648 -0.000022743 10 1 -0.000002660 -0.000022509 0.000015846 11 1 0.000015678 0.000033670 0.000016093 12 1 -0.000003070 -0.000017051 -0.000010356 13 1 -0.000002621 0.000030370 0.000022016 14 1 0.000004547 -0.000000986 0.000005000 15 1 -0.000006480 0.000017317 0.000008901 16 1 -0.000005311 0.000011877 0.000007801 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095942 RMS 0.000032000 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000090649 RMS 0.000017233 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 --- -0.10210 0.00172 0.00749 0.00994 0.01027 Eigenvalues --- 0.01718 0.01915 0.02329 0.02699 0.02798 Eigenvalues --- 0.03030 0.03067 0.03218 0.04148 0.04157 Eigenvalues --- 0.04302 0.04758 0.04799 0.05106 0.06054 Eigenvalues --- 0.06092 0.06243 0.07166 0.08993 0.10732 Eigenvalues --- 0.11015 0.12588 0.13264 0.25790 0.25891 Eigenvalues --- 0.25936 0.26063 0.26621 0.27253 0.27335 Eigenvalues --- 0.27569 0.27905 0.28108 0.40477 0.56155 Eigenvalues --- 0.56700 0.64374 Eigenvectors required to have negative eigenvalues: R1 R12 R2 R8 D15 1 -0.59277 -0.59257 0.16029 -0.15745 -0.15620 D17 D23 D31 R5 R10 1 0.15605 0.13974 -0.13959 0.13651 0.13643 Angle between quadratic step and forces= 64.88 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00063135 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.99450 -0.00001 0.00000 0.00176 0.00176 3.99626 R2 2.61118 0.00003 0.00000 -0.00004 -0.00004 2.61114 R3 2.04625 0.00000 0.00000 -0.00006 -0.00006 2.04619 R4 2.04723 0.00000 0.00000 -0.00004 -0.00004 2.04720 R5 2.60743 0.00003 0.00000 -0.00005 -0.00005 2.60738 R6 2.04456 0.00000 0.00000 -0.00003 -0.00003 2.04454 R7 2.05147 0.00000 0.00000 -0.00006 -0.00006 2.05141 R8 2.66670 -0.00008 0.00000 -0.00009 -0.00009 2.66661 R9 2.05914 0.00001 0.00000 0.00004 0.00004 2.05918 R10 2.60743 -0.00002 0.00000 -0.00005 -0.00005 2.60738 R11 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R12 3.99766 -0.00009 0.00000 -0.00140 -0.00140 3.99626 R13 2.04452 0.00000 0.00000 0.00001 0.00001 2.04454 R14 2.05135 0.00000 0.00000 0.00006 0.00006 2.05141 R15 2.04612 0.00000 0.00000 0.00007 0.00007 2.04619 R16 2.04718 0.00000 0.00000 0.00002 0.00002 2.04720 A1 1.91779 0.00000 0.00000 0.00011 0.00011 1.91790 A2 1.56381 0.00001 0.00000 0.00019 0.00019 1.56400 A3 1.57302 -0.00001 0.00000 -0.00094 -0.00094 1.57209 A4 2.10997 0.00000 0.00000 0.00016 0.00016 2.11013 A5 2.10561 0.00000 0.00000 0.00013 0.00013 2.10574 A6 1.99330 0.00000 0.00000 -0.00005 -0.00005 1.99325 A7 1.74454 -0.00002 0.00000 -0.00054 -0.00054 1.74401 A8 1.78151 0.00000 0.00000 -0.00017 -0.00017 1.78134 A9 1.52543 0.00002 0.00000 -0.00006 -0.00006 1.52537 A10 2.11108 0.00000 0.00000 0.00004 0.00004 2.11113 A11 2.12504 0.00000 0.00000 0.00016 0.00016 2.12521 A12 1.97851 0.00000 0.00000 0.00011 0.00011 1.97862 A13 2.10688 -0.00001 0.00000 -0.00004 -0.00004 2.10684 A14 2.09687 0.00001 0.00000 -0.00002 -0.00002 2.09686 A15 2.06550 0.00000 0.00000 -0.00004 -0.00004 2.06545 A16 2.10679 0.00003 0.00000 0.00005 0.00005 2.10684 A17 2.06543 -0.00001 0.00000 0.00003 0.00003 2.06545 A18 2.09680 -0.00001 0.00000 0.00006 0.00006 2.09686 A19 1.74388 0.00000 0.00000 0.00013 0.00013 1.74401 A20 2.11086 0.00001 0.00000 0.00027 0.00027 2.11113 A21 2.12527 0.00000 0.00000 -0.00007 -0.00007 2.12521 A22 1.78148 -0.00002 0.00000 -0.00014 -0.00014 1.78134 A23 1.52541 -0.00001 0.00000 -0.00003 -0.00003 1.52537 A24 1.97882 -0.00001 0.00000 -0.00020 -0.00020 1.97862 A25 1.91806 -0.00001 0.00000 -0.00017 -0.00017 1.91790 A26 2.11007 0.00001 0.00000 0.00006 0.00006 2.11013 A27 2.10570 0.00001 0.00000 0.00004 0.00004 2.10574 A28 1.56440 -0.00001 0.00000 -0.00040 -0.00040 1.56401 A29 1.57161 0.00000 0.00000 0.00048 0.00048 1.57209 A30 1.99332 -0.00001 0.00000 -0.00007 -0.00007 1.99325 D1 0.90944 0.00000 0.00000 -0.00061 -0.00061 0.90882 D2 3.08869 -0.00001 0.00000 -0.00083 -0.00083 3.08785 D3 -1.21634 0.00000 0.00000 -0.00074 -0.00074 -1.21708 D4 3.05478 0.00000 0.00000 -0.00033 -0.00033 3.05445 D5 -1.04916 0.00000 0.00000 -0.00055 -0.00055 -1.04971 D6 0.92900 0.00000 0.00000 -0.00046 -0.00046 0.92854 D7 -1.23512 0.00000 0.00000 -0.00037 -0.00037 -1.23549 D8 0.94413 -0.00001 0.00000 -0.00059 -0.00059 0.94354 D9 2.92229 0.00000 0.00000 -0.00050 -0.00050 2.92179 D10 -0.00087 0.00000 0.00000 0.00087 0.00087 0.00000 D11 1.78014 -0.00001 0.00000 0.00028 0.00028 1.78043 D12 -1.78882 0.00001 0.00000 0.00035 0.00035 -1.78847 D13 -1.78089 -0.00001 0.00000 0.00047 0.00047 -1.78043 D14 0.00012 -0.00003 0.00000 -0.00012 -0.00012 0.00000 D15 2.71434 -0.00001 0.00000 -0.00005 -0.00005 2.71429 D16 1.78864 -0.00001 0.00000 -0.00018 -0.00018 1.78847 D17 -2.71353 -0.00002 0.00000 -0.00076 -0.00076 -2.71429 D18 0.00069 0.00000 0.00000 -0.00069 -0.00069 0.00000 D19 -1.04072 0.00000 0.00000 0.00003 0.00003 -1.04069 D20 1.91930 -0.00001 0.00000 -0.00059 -0.00059 1.91872 D21 -2.97219 0.00001 0.00000 0.00060 0.00060 -2.97159 D22 -0.01217 0.00000 0.00000 -0.00002 -0.00002 -0.01219 D23 0.58459 0.00001 0.00000 -0.00034 -0.00034 0.58425 D24 -2.73857 0.00000 0.00000 -0.00096 -0.00096 -2.73953 D25 -0.00063 0.00001 0.00000 0.00063 0.00063 0.00000 D26 2.96116 0.00003 0.00000 0.00145 0.00145 2.96261 D27 -2.96384 0.00002 0.00000 0.00123 0.00123 -2.96261 D28 -0.00206 0.00003 0.00000 0.00206 0.00206 0.00000 D29 1.04027 0.00002 0.00000 0.00042 0.00042 1.04069 D30 2.97115 0.00000 0.00000 0.00045 0.00045 2.97159 D31 -0.58464 0.00002 0.00000 0.00039 0.00039 -0.58425 D32 -1.91829 0.00000 0.00000 -0.00042 -0.00042 -1.91871 D33 0.01258 -0.00001 0.00000 -0.00039 -0.00039 0.01219 D34 2.73998 0.00001 0.00000 -0.00045 -0.00045 2.73953 D35 -0.90795 0.00000 0.00000 -0.00087 -0.00087 -0.90882 D36 -3.05371 0.00000 0.00000 -0.00073 -0.00073 -3.05444 D37 1.23615 0.00000 0.00000 -0.00066 -0.00066 1.23549 D38 -3.08669 -0.00001 0.00000 -0.00116 -0.00116 -3.08785 D39 1.05073 -0.00001 0.00000 -0.00102 -0.00102 1.04971 D40 -0.94259 -0.00001 0.00000 -0.00094 -0.00094 -0.94354 D41 1.21802 0.00000 0.00000 -0.00094 -0.00094 1.21709 D42 -0.92774 0.00000 0.00000 -0.00080 -0.00080 -0.92854 D43 -2.92106 0.00000 0.00000 -0.00072 -0.00072 -2.92178 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 24 17:57:03 2018.