Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4828. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 14-Dec-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercis e_1\E1_prodOPT2_pm6_vhp115.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen freq pm6 geom=connectivity gfprint integral=grid=ultrafi ne pop=full ---------------------------------------------------------------------- 1/11=1,14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.66417 1.30109 -0.18023 H -1.25474 2.14226 -0.52711 C -1.41984 0.09908 0.3027 H -2.47196 0.1268 -0.04254 H -1.46262 0.13538 1.41347 C 1.40939 0.08985 0.33379 H 2.47703 0.1288 0.05074 H 1.3848 0.07952 1.44456 C 0.67348 1.30162 -0.15951 H 1.27373 2.14327 -0.48567 C 0.77086 -1.20102 -0.21183 H 1.18703 -2.07323 0.33554 H 1.0843 -1.3283 -1.27035 C -0.7699 -1.22755 -0.13926 H -1.16609 -1.50024 -1.14077 H -1.09726 -2.03268 0.54805 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0847 estimate D2E/DX2 ! ! R2 R(1,3) 1.4997 estimate D2E/DX2 ! ! R3 R(1,9) 1.3378 estimate D2E/DX2 ! ! R4 R(3,4) 1.1077 estimate D2E/DX2 ! ! R5 R(3,5) 1.1122 estimate D2E/DX2 ! ! R6 R(3,14) 1.542 estimate D2E/DX2 ! ! R7 R(6,7) 1.1052 estimate D2E/DX2 ! ! R8 R(6,8) 1.1111 estimate D2E/DX2 ! ! R9 R(6,9) 1.5011 estimate D2E/DX2 ! ! R10 R(6,11) 1.5401 estimate D2E/DX2 ! ! R11 R(9,10) 1.084 estimate D2E/DX2 ! ! R12 R(11,12) 1.1107 estimate D2E/DX2 ! ! R13 R(11,13) 1.1113 estimate D2E/DX2 ! ! R14 R(11,14) 1.5427 estimate D2E/DX2 ! ! R15 R(14,15) 1.111 estimate D2E/DX2 ! ! R16 R(14,16) 1.1081 estimate D2E/DX2 ! ! A1 A(2,1,3) 116.7553 estimate D2E/DX2 ! ! A2 A(2,1,9) 123.299 estimate D2E/DX2 ! ! A3 A(3,1,9) 119.9439 estimate D2E/DX2 ! ! A4 A(1,3,4) 110.989 estimate D2E/DX2 ! ! A5 A(1,3,5) 108.3509 estimate D2E/DX2 ! ! A6 A(1,3,14) 112.6368 estimate D2E/DX2 ! ! A7 A(4,3,5) 105.898 estimate D2E/DX2 ! ! A8 A(4,3,14) 109.4239 estimate D2E/DX2 ! ! A9 A(5,3,14) 109.3021 estimate D2E/DX2 ! ! A10 A(7,6,8) 106.1257 estimate D2E/DX2 ! ! A11 A(7,6,9) 111.16 estimate D2E/DX2 ! ! A12 A(7,6,11) 109.8355 estimate D2E/DX2 ! ! A13 A(8,6,9) 108.977 estimate D2E/DX2 ! ! A14 A(8,6,11) 109.7069 estimate D2E/DX2 ! ! A15 A(9,6,11) 110.9129 estimate D2E/DX2 ! ! A16 A(1,9,6) 119.667 estimate D2E/DX2 ! ! A17 A(1,9,10) 123.3202 estimate D2E/DX2 ! ! A18 A(6,9,10) 117.0127 estimate D2E/DX2 ! ! A19 A(6,11,12) 109.1652 estimate D2E/DX2 ! ! A20 A(6,11,13) 108.4534 estimate D2E/DX2 ! ! A21 A(6,11,14) 114.321 estimate D2E/DX2 ! ! A22 A(12,11,13) 105.8909 estimate D2E/DX2 ! ! A23 A(12,11,14) 109.7269 estimate D2E/DX2 ! ! A24 A(13,11,14) 108.9373 estimate D2E/DX2 ! ! A25 A(3,14,11) 114.8125 estimate D2E/DX2 ! ! A26 A(3,14,15) 108.6158 estimate D2E/DX2 ! ! A27 A(3,14,16) 108.834 estimate D2E/DX2 ! ! A28 A(11,14,15) 108.5408 estimate D2E/DX2 ! ! A29 A(11,14,16) 109.6788 estimate D2E/DX2 ! ! A30 A(15,14,16) 105.9886 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 16.9542 estimate D2E/DX2 ! ! D2 D(2,1,3,5) -98.9182 estimate D2E/DX2 ! ! D3 D(2,1,3,14) 140.0406 estimate D2E/DX2 ! ! D4 D(9,1,3,4) -163.516 estimate D2E/DX2 ! ! D5 D(9,1,3,5) 80.6115 estimate D2E/DX2 ! ! D6 D(9,1,3,14) -40.4296 estimate D2E/DX2 ! ! D7 D(2,1,9,6) -179.8119 estimate D2E/DX2 ! ! D8 D(2,1,9,10) 0.1339 estimate D2E/DX2 ! ! D9 D(3,1,9,6) 0.6905 estimate D2E/DX2 ! ! D10 D(3,1,9,10) -179.3638 estimate D2E/DX2 ! ! D11 D(1,3,14,11) 34.1018 estimate D2E/DX2 ! ! D12 D(1,3,14,15) -87.5928 estimate D2E/DX2 ! ! D13 D(1,3,14,16) 157.4469 estimate D2E/DX2 ! ! D14 D(4,3,14,11) 158.0579 estimate D2E/DX2 ! ! D15 D(4,3,14,15) 36.3632 estimate D2E/DX2 ! ! D16 D(4,3,14,16) -78.5971 estimate D2E/DX2 ! ! D17 D(5,3,14,11) -86.3946 estimate D2E/DX2 ! ! D18 D(5,3,14,15) 151.9108 estimate D2E/DX2 ! ! D19 D(5,3,14,16) 36.9505 estimate D2E/DX2 ! ! D20 D(7,6,9,1) 165.1512 estimate D2E/DX2 ! ! D21 D(7,6,9,10) -14.798 estimate D2E/DX2 ! ! D22 D(8,6,9,1) -78.2302 estimate D2E/DX2 ! ! D23 D(8,6,9,10) 101.8207 estimate D2E/DX2 ! ! D24 D(11,6,9,1) 42.6429 estimate D2E/DX2 ! ! D25 D(11,6,9,10) -137.3062 estimate D2E/DX2 ! ! D26 D(7,6,11,12) 68.9277 estimate D2E/DX2 ! ! D27 D(7,6,11,13) -46.0054 estimate D2E/DX2 ! ! D28 D(7,6,11,14) -167.7584 estimate D2E/DX2 ! ! D29 D(8,6,11,12) -47.3575 estimate D2E/DX2 ! ! D30 D(8,6,11,13) -162.2906 estimate D2E/DX2 ! ! D31 D(8,6,11,14) 75.9564 estimate D2E/DX2 ! ! D32 D(9,6,11,12) -167.7983 estimate D2E/DX2 ! ! D33 D(9,6,11,13) 77.2685 estimate D2E/DX2 ! ! D34 D(9,6,11,14) -44.4845 estimate D2E/DX2 ! ! D35 D(6,11,14,3) 7.1182 estimate D2E/DX2 ! ! D36 D(6,11,14,15) 128.8537 estimate D2E/DX2 ! ! D37 D(6,11,14,16) -115.7744 estimate D2E/DX2 ! ! D38 D(12,11,14,3) 130.1286 estimate D2E/DX2 ! ! D39 D(12,11,14,15) -108.136 estimate D2E/DX2 ! ! D40 D(12,11,14,16) 7.2359 estimate D2E/DX2 ! ! D41 D(13,11,14,3) -114.3688 estimate D2E/DX2 ! ! D42 D(13,11,14,15) 7.3667 estimate D2E/DX2 ! ! D43 D(13,11,14,16) 122.7386 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.664174 1.301085 -0.180226 2 1 0 -1.254739 2.142255 -0.527109 3 6 0 -1.419835 0.099082 0.302703 4 1 0 -2.471960 0.126799 -0.042539 5 1 0 -1.462624 0.135382 1.413469 6 6 0 1.409392 0.089853 0.333792 7 1 0 2.477029 0.128798 0.050739 8 1 0 1.384797 0.079517 1.444557 9 6 0 0.673481 1.301619 -0.159506 10 1 0 1.273728 2.143269 -0.485665 11 6 0 0.770864 -1.201015 -0.211826 12 1 0 1.187026 -2.073229 0.335535 13 1 0 1.084296 -1.328295 -1.270346 14 6 0 -0.769895 -1.227553 -0.139257 15 1 0 -1.166092 -1.500239 -1.140765 16 1 0 -1.097259 -2.032680 0.548045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084740 0.000000 3 C 1.499685 2.211425 0.000000 4 H 2.160092 2.403851 1.107667 0.000000 5 H 2.129847 2.799393 1.112182 1.771664 0.000000 6 C 2.455804 3.471469 2.829413 3.899729 3.068591 7 H 3.360767 4.279487 3.905114 4.949868 4.168686 8 H 2.886248 3.887095 3.028230 4.133795 2.848139 9 C 1.337816 2.135377 2.457988 3.359715 2.897810 10 H 2.134955 2.528807 3.472104 4.276995 3.889208 11 C 2.884586 3.921725 2.598876 3.508227 3.068552 12 H 3.883162 4.947391 3.393485 4.286169 3.613938 13 H 3.340531 4.250671 3.283681 4.033828 3.978946 14 C 2.531179 3.426530 1.541983 2.177303 2.179088 15 H 3.003660 3.694888 2.169289 2.357678 3.047507 16 H 3.439757 4.314028 2.169944 2.627155 2.362825 6 7 8 9 10 6 C 0.000000 7 H 1.105208 0.000000 8 H 1.111085 1.771476 0.000000 9 C 1.501095 2.161596 2.138346 0.000000 10 H 2.215047 2.407022 2.827926 1.083998 0.000000 11 C 1.540051 2.179069 2.181807 2.505074 3.392948 12 H 2.174482 2.567906 2.429683 3.449405 4.296597 13 H 2.165662 2.409998 3.072936 2.884299 3.564178 14 C 2.590101 3.523961 2.976507 2.912122 3.957125 15 H 3.366872 4.164826 3.960625 3.492464 4.433625 16 H 3.291557 4.206523 3.380194 3.841054 4.912096 11 12 13 14 15 11 C 0.000000 12 H 1.110654 0.000000 13 H 1.111263 1.773227 0.000000 14 C 1.542695 2.184064 2.174290 0.000000 15 H 2.168931 2.836361 2.260664 1.111012 0.000000 16 H 2.181503 2.294507 2.926070 1.108053 1.772092 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 -0.521527 1.363983 -0.180668 2 1 0 -1.019333 2.262976 -0.528034 3 6 0 -1.400741 0.248621 0.301003 4 1 0 -2.443596 0.387571 -0.045511 5 1 0 -1.440826 0.289078 1.411727 6 6 0 1.411584 -0.059953 0.335534 7 1 0 2.477697 -0.134162 0.053792 8 1 0 1.384655 -0.067795 1.446265 9 6 0 0.808647 1.222958 -0.158320 10 1 0 1.494992 1.996413 -0.483511 11 6 0 0.640717 -1.275921 -0.211223 12 1 0 0.961565 -2.187359 0.336399 13 1 0 0.940233 -1.435495 -1.269397 14 6 0 -0.894288 -1.139276 -0.140537 15 1 0 -1.315874 -1.368355 -1.142603 16 1 0 -1.305865 -1.905344 0.546140 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6123018 4.5895899 2.5797931 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.985543771279 2.577553517499 -0.341413016739 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 -1.926259279598 4.276404654782 -0.997838764481 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C3 Shell 3 SP 6 bf 6 - 9 -2.647016181129 0.469825355413 0.568814061666 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H4 Shell 4 S 6 bf 10 - 10 -4.617727563625 0.732403188172 -0.086003808542 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H5 Shell 5 S 6 bf 11 - 11 -2.722765744025 0.546278490768 2.667776783794 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C6 Shell 6 SP 6 bf 12 - 15 2.667506257038 -0.113294199103 0.634067012203 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 16 - 16 4.682169452453 -0.253529999169 0.101651365231 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 17 - 17 2.616619394749 -0.128113806053 2.733044963715 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C9 Shell 9 SP 6 bf 18 - 21 1.528121060123 2.311056502302 -0.299180572020 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H10 Shell 10 S 6 bf 22 - 22 2.825124797950 3.772673752904 -0.913704134191 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 23 - 26 1.210780054916 -2.411141332884 -0.399154220849 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 27 - 27 1.817094627051 -4.133508810248 0.635702095918 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 28 - 28 1.776782823994 -2.712692477316 -2.398812067627 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C14 Shell 14 SP 6 bf 29 - 32 -1.689959108428 -2.152920060340 -0.265577142164 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 33 - 33 -2.486641101242 -2.585815606019 -2.159207513404 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 34 - 34 -2.467727275161 -3.600578085150 1.032054346997 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4106299867 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.175198500816E-02 A.U. after 13 cycles NFock= 12 Conv=0.45D-08 -V/T= 0.9999 ********************************************************************** 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 -- -1.07319 -0.94669 -0.94389 -0.79585 -0.75782 Alpha occ. eigenvalues -- -0.62522 -0.61575 -0.59115 -0.51289 -0.49867 Alpha occ. eigenvalues -- -0.49538 -0.47151 -0.46931 -0.42005 -0.41591 Alpha occ. eigenvalues -- -0.39554 -0.34787 Alpha virt. eigenvalues -- 0.05457 0.14771 0.15672 0.17062 0.17149 Alpha virt. eigenvalues -- 0.18686 0.20141 0.21148 0.21369 0.22882 Alpha virt. eigenvalues -- 0.23175 0.23277 0.23826 0.24009 0.24040 Alpha virt. eigenvalues -- 0.24147 0.24722 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.07319 -0.94669 -0.94389 -0.79585 -0.75782 1 1 C 1S 0.35443 0.17929 0.44217 -0.20337 0.27524 2 1PX 0.06238 -0.17156 0.13062 -0.21970 -0.20972 3 1PY -0.10148 -0.06239 0.03446 -0.14290 0.03104 4 1PZ 0.03142 0.02856 0.00373 0.09250 0.00822 5 2 H 1S 0.11033 0.09235 0.18872 -0.11872 0.19845 6 3 C 1S 0.35523 0.46661 0.03437 0.36237 0.07534 7 1PX 0.09194 -0.02502 0.04270 -0.11293 0.02116 8 1PY -0.01454 -0.01477 0.18416 0.02666 0.28101 9 1PZ -0.03415 -0.02169 -0.00424 0.08108 0.00278 10 4 H 1S 0.12740 0.22659 0.00761 0.21052 0.04213 11 5 H 1S 0.14583 0.19692 0.01511 0.21206 0.03899 12 6 C 1S 0.35903 -0.46171 -0.01285 0.36974 -0.06743 13 1PX -0.09270 -0.02081 -0.00449 0.11487 -0.03452 14 1PY 0.00589 0.00068 0.18623 0.00428 -0.27492 15 1PZ -0.04037 0.02732 0.00197 0.08681 -0.02256 16 7 H 1S 0.12858 -0.22404 -0.01457 0.21678 -0.03573 17 8 H 1S 0.14774 -0.19080 -0.00600 0.21443 -0.04055 18 9 C 1S 0.35586 -0.21952 0.41955 -0.19846 -0.28651 19 1PX -0.08258 -0.13943 -0.13707 0.18496 -0.20065 20 1PY -0.08769 0.09188 0.07110 -0.18742 0.00122 21 1PZ 0.02805 -0.02997 -0.00365 0.09921 -0.01630 22 10 H 1S 0.11085 -0.10892 0.17719 -0.11600 -0.20495 23 11 C 1S 0.35450 -0.22299 -0.39451 -0.20337 0.35075 24 1PX -0.03908 -0.15655 0.07125 0.16057 0.17987 25 1PY 0.08186 -0.06511 0.05741 0.14307 -0.07621 26 1PZ 0.02496 -0.02792 0.00086 0.09288 -0.01847 27 12 H 1S 0.13281 -0.10408 -0.19346 -0.10679 0.22015 28 13 H 1S 0.14182 -0.10389 -0.17348 -0.12970 0.20157 29 14 C 1S 0.35165 0.26177 -0.37675 -0.19641 -0.34984 30 1PX 0.05614 -0.13482 -0.06972 -0.12879 0.19275 31 1PY 0.07247 0.08884 0.07703 0.17412 0.04707 32 1PZ 0.01585 0.02662 0.00937 0.09058 -0.00828 33 15 H 1S 0.13840 0.12317 -0.17018 -0.12794 -0.20064 34 16 H 1S 0.13427 0.12201 -0.18349 -0.09848 -0.22221 6 7 8 9 10 O O O O O Eigenvalues -- -0.62522 -0.61575 -0.59115 -0.51289 -0.49867 1 1 C 1S -0.26261 0.04350 -0.01565 0.00701 -0.08457 2 1PX 0.13097 -0.20707 0.11088 -0.28436 0.09307 3 1PY -0.12911 0.33172 0.16227 -0.06608 -0.06551 4 1PZ 0.06079 -0.14939 0.08985 0.21237 -0.05078 5 2 H 1S -0.25279 0.29607 0.02680 0.01284 -0.10872 6 3 C 1S 0.21510 0.00381 0.00463 -0.01124 0.04019 7 1PX -0.16416 -0.31824 -0.03045 0.06426 -0.27188 8 1PY -0.04081 0.04638 -0.04552 0.39134 -0.02796 9 1PZ 0.17648 -0.08051 0.35011 0.10586 -0.35881 10 4 H 1S 0.16240 0.22334 -0.05642 -0.03761 0.29630 11 5 H 1S 0.21434 -0.03974 0.24004 0.08130 -0.23346 12 6 C 1S -0.20530 0.04215 -0.04342 -0.02179 -0.03214 13 1PX -0.08521 0.34724 -0.01478 -0.01664 -0.24787 14 1PY 0.08617 -0.03306 -0.07100 0.39660 -0.01877 15 1PZ -0.26395 -0.02968 0.26684 0.18610 0.38058 16 7 H 1S -0.10993 0.25058 -0.07258 -0.07689 -0.26924 17 8 H 1S -0.26316 -0.00324 0.16351 0.12287 0.26315 18 9 C 1S 0.25980 0.00071 0.03703 0.02780 0.07951 19 1PX 0.21564 0.24663 -0.03836 0.27078 -0.02187 20 1PY 0.09837 0.26267 0.21197 -0.09851 0.09453 21 1PZ -0.09372 -0.12693 0.06023 0.22481 0.03714 22 10 H 1S 0.28325 0.25069 0.09046 0.04383 0.07578 23 11 C 1S 0.18249 -0.01647 0.02922 -0.00145 0.05432 24 1PX 0.08771 0.14117 -0.00637 -0.31153 0.01442 25 1PY -0.09824 -0.17744 -0.22686 -0.22416 -0.13752 26 1PZ -0.17316 -0.08528 0.35538 -0.14006 0.21558 27 12 H 1S 0.09891 0.08938 0.26078 0.01770 0.19683 28 13 H 1S 0.21680 0.09156 -0.19475 0.05875 -0.10632 29 14 C 1S -0.18389 0.01528 -0.02033 -0.01213 -0.06236 30 1PX 0.06362 -0.19190 0.02381 0.25631 -0.01334 31 1PY 0.11884 -0.16501 -0.18556 -0.25382 0.13842 32 1PZ 0.04565 -0.10074 0.40133 -0.18463 -0.22545 33 15 H 1S -0.14297 0.14137 -0.23594 0.08299 0.10202 34 16 H 1S -0.13718 0.09042 0.24344 -0.03094 -0.20694 11 12 13 14 15 O O O O O Eigenvalues -- -0.49538 -0.47151 -0.46931 -0.42005 -0.41591 1 1 C 1S -0.03682 0.03319 -0.05809 -0.01777 0.01010 2 1PX -0.32580 -0.01658 0.12486 0.05684 -0.25692 3 1PY 0.14053 -0.25907 0.30056 -0.14884 -0.00523 4 1PZ -0.16476 0.08187 0.04850 0.10470 0.11533 5 2 H 1S 0.22276 -0.16823 0.10154 -0.17152 0.07361 6 3 C 1S 0.01602 0.10019 -0.00294 -0.02026 -0.00670 7 1PX 0.09850 0.42872 -0.03295 -0.07408 0.31702 8 1PY -0.07271 -0.06397 -0.18092 0.34002 0.02464 9 1PZ -0.13047 -0.11784 0.33467 0.16062 0.06822 10 4 H 1S -0.03680 -0.23956 -0.07442 0.04187 -0.27042 11 5 H 1S -0.09331 -0.05048 0.25450 0.13078 0.04792 12 6 C 1S 0.01064 -0.09369 0.01398 0.02607 0.00334 13 1PX -0.16486 0.42407 -0.03255 0.02349 -0.33519 14 1PY -0.05126 -0.07376 -0.15666 -0.33724 -0.08905 15 1PZ -0.08941 0.15245 0.29208 -0.17936 -0.00105 16 7 H 1S -0.09334 0.24396 -0.06461 0.09046 -0.26614 17 8 H 1S -0.05814 0.05901 0.23693 -0.13208 0.01263 18 9 C 1S -0.02110 -0.04026 -0.06644 0.00669 0.01361 19 1PX 0.35987 0.02703 -0.07227 -0.05280 0.25551 20 1PY 0.07669 0.29441 0.26557 0.15801 0.03903 21 1PZ -0.14760 -0.08688 0.06001 -0.14257 0.05560 22 10 H 1S 0.23754 0.17915 0.05624 0.11069 0.16084 23 11 C 1S 0.07997 -0.03562 0.03048 0.00728 -0.01728 24 1PX -0.26653 -0.03770 -0.09691 -0.06229 0.43960 25 1PY 0.26899 -0.25191 0.23412 0.23671 0.04713 26 1PZ 0.21756 0.03235 -0.26984 0.34152 0.05671 27 12 H 1S -0.10236 0.14498 -0.26237 -0.03436 0.08827 28 13 H 1S -0.19559 -0.02166 0.17148 -0.30473 0.03879 29 14 C 1S 0.07108 0.04556 0.02538 0.00515 -0.01786 30 1PX 0.32828 0.05021 0.10660 0.11467 -0.42354 31 1PY 0.22185 0.29398 0.17924 -0.25556 0.01562 32 1PZ 0.17371 -0.06488 -0.23581 -0.33724 -0.11313 33 15 H 1S -0.20838 0.00658 0.12265 0.26107 0.20651 34 16 H 1S -0.09003 -0.17838 -0.22931 -0.05996 0.05478 16 17 18 19 20 O O V V V Eigenvalues -- -0.39554 -0.34787 0.05457 0.14771 0.15672 1 1 C 1S 0.01500 0.00421 -0.00448 -0.07996 -0.06097 2 1PX -0.04502 0.02505 -0.01486 0.09997 0.15117 3 1PY -0.25657 0.22625 -0.25205 0.18709 0.09098 4 1PZ 0.07665 0.59226 -0.64070 -0.10361 0.01778 5 2 H 1S -0.18854 -0.01136 0.00595 -0.13131 0.07460 6 3 C 1S 0.01134 -0.00866 0.01412 -0.06305 0.10118 7 1PX 0.00924 -0.04587 0.01368 -0.00591 0.20692 8 1PY 0.24446 -0.04061 -0.01677 0.47889 -0.08730 9 1PZ -0.20634 -0.18591 0.00550 0.03247 -0.09633 10 4 H 1S 0.07999 0.08750 -0.03667 -0.01113 0.15959 11 5 H 1S -0.16177 -0.18750 0.11369 -0.00011 0.02978 12 6 C 1S -0.01751 -0.00795 -0.01491 -0.06239 -0.06718 13 1PX -0.02863 0.03976 0.01773 0.10913 0.17028 14 1PY -0.23538 -0.04838 0.01214 0.47397 0.02120 15 1PZ 0.21008 -0.17847 -0.00243 0.05678 0.06535 16 7 H 1S -0.06572 0.07912 0.03274 -0.01857 -0.15769 17 8 H 1S 0.17241 -0.18113 -0.11043 -0.00180 0.00078 18 9 C 1S -0.01799 0.00407 0.00491 -0.08105 0.04150 19 1PX -0.00238 0.00265 0.01764 -0.05766 0.11810 20 1PY 0.25962 0.22892 0.24910 0.20443 -0.09208 21 1PZ -0.09121 0.59382 0.64147 -0.10970 -0.01951 22 10 H 1S 0.18147 -0.01108 -0.00482 -0.12906 -0.07376 23 11 C 1S 0.00647 0.05058 0.03936 0.11017 -0.15185 24 1PX 0.03642 0.01748 0.05944 0.16625 0.58603 25 1PY 0.24164 0.10192 0.07266 0.32806 0.00575 26 1PZ -0.27914 0.05819 0.03256 0.13397 0.00086 27 12 H 1S -0.28052 -0.01864 -0.02096 0.12130 -0.07496 28 13 H 1S 0.21268 -0.03505 -0.00563 0.06768 -0.05772 29 14 C 1S -0.01326 0.04937 -0.03736 0.12730 0.12746 30 1PX -0.00948 0.00930 0.04091 -0.04504 0.58372 31 1PY -0.23917 0.09761 -0.08235 0.35698 -0.16382 32 1PZ 0.27752 0.06049 -0.02759 0.10707 -0.05866 33 15 H 1S -0.17781 -0.04518 0.00985 0.08990 0.05398 34 16 H 1S 0.28981 -0.00403 0.01696 0.10888 0.06517 21 22 23 24 25 V V V V V Eigenvalues -- 0.17062 0.17149 0.18686 0.20141 0.21148 1 1 C 1S -0.14419 -0.17634 -0.08079 -0.04668 0.09589 2 1PX 0.11997 0.24001 0.31108 0.03191 0.17868 3 1PY 0.26603 0.21165 0.12418 0.04027 -0.13502 4 1PZ -0.07802 -0.14758 0.00241 -0.04497 -0.02591 5 2 H 1S -0.09854 0.03933 0.13430 0.00194 0.10388 6 3 C 1S 0.24046 0.01144 0.17957 0.04619 -0.04375 7 1PX 0.30045 0.10731 0.27259 0.20097 0.22222 8 1PY -0.00988 0.47947 -0.01922 0.03378 -0.02595 9 1PZ -0.26023 -0.04617 -0.21487 0.16796 0.34865 10 4 H 1S 0.02015 0.02154 0.04890 0.21963 0.36408 11 5 H 1S 0.11686 0.03605 0.10476 -0.22276 -0.32667 12 6 C 1S 0.25024 0.04633 -0.16672 0.06485 0.01149 13 1PX -0.30407 -0.06624 0.23542 -0.19165 0.18181 14 1PY 0.18230 -0.45863 -0.01987 0.05042 -0.01106 15 1PZ -0.28835 -0.04601 0.23323 0.07037 -0.26851 16 7 H 1S 0.05012 -0.01863 -0.03260 0.16897 -0.26460 17 8 H 1S 0.12163 0.00386 -0.12214 -0.14584 0.28066 18 9 C 1S -0.19260 0.13663 0.06890 -0.05598 -0.13004 19 1PX -0.12565 0.16333 0.27189 -0.03245 0.17623 20 1PY 0.35919 -0.17453 -0.16520 0.06559 0.05870 21 1PZ -0.11184 0.12953 -0.00342 -0.02824 0.04312 22 10 H 1S -0.07270 -0.06705 -0.14112 0.00954 -0.03362 23 11 C 1S -0.06954 -0.16479 0.24239 -0.04261 0.02568 24 1PX -0.10225 -0.10086 -0.21360 -0.00542 -0.11112 25 1PY -0.13587 -0.31408 0.23787 -0.19725 0.12666 26 1PZ -0.13083 -0.14218 0.19890 0.29130 -0.21812 27 12 H 1S 0.05848 -0.04502 -0.04861 -0.29302 0.22974 28 13 H 1S -0.09662 -0.02895 0.11991 0.31780 -0.19794 29 14 C 1S -0.12491 0.13878 -0.24687 -0.01511 -0.04874 30 1PX 0.00221 -0.02477 -0.27052 0.00659 -0.09753 31 1PY -0.22635 0.30329 -0.22605 -0.12552 -0.01647 32 1PZ -0.13212 0.06202 -0.10165 0.37719 0.10419 33 15 H 1S -0.10167 -0.00958 -0.06331 0.36426 0.09834 34 16 H 1S 0.03953 0.08045 0.00814 -0.33520 -0.08075 26 27 28 29 30 V V V V V Eigenvalues -- 0.21369 0.22882 0.23175 0.23277 0.23826 1 1 C 1S -0.15687 0.37544 0.08183 -0.27798 -0.23276 2 1PX 0.04430 0.19170 0.15828 0.00585 0.22926 3 1PY -0.07371 -0.01570 -0.02744 -0.23071 -0.12419 4 1PZ 0.02584 -0.00779 0.04483 0.08442 0.03789 5 2 H 1S 0.20680 -0.19446 0.03034 0.39102 0.34982 6 3 C 1S -0.04823 -0.21089 -0.25336 -0.06704 0.24757 7 1PX 0.20831 0.02946 -0.00404 0.02247 -0.13252 8 1PY -0.00571 -0.05293 -0.00122 0.00458 0.15470 9 1PZ 0.17157 0.07269 -0.33769 -0.01638 0.00697 10 4 H 1S 0.28010 0.19991 0.04999 0.04453 -0.26754 11 5 H 1S -0.14315 0.07377 0.45221 0.04326 -0.15391 12 6 C 1S -0.06493 0.23236 -0.06234 -0.20357 0.24824 13 1PX -0.29017 0.01497 -0.01554 0.01782 0.14513 14 1PY 0.03217 0.06552 -0.00265 0.04672 0.11174 15 1PZ 0.29912 -0.00570 -0.07599 -0.32056 0.03843 16 7 H 1S 0.40551 -0.16999 0.02187 0.03321 -0.25467 17 8 H 1S -0.27955 -0.14557 0.09271 0.40815 -0.17150 18 9 C 1S -0.10096 -0.37017 -0.28339 0.03777 -0.26385 19 1PX -0.13005 0.19664 -0.01520 -0.15599 -0.22096 20 1PY -0.10003 -0.01136 -0.19298 0.03503 -0.09166 21 1PZ 0.01084 0.00185 0.07677 0.02495 0.03437 22 10 H 1S 0.22776 0.17562 0.35428 0.03736 0.36864 23 11 C 1S -0.09420 0.01203 -0.15815 -0.01382 0.10275 24 1PX 0.00085 -0.00838 -0.06077 -0.02633 0.05258 25 1PY 0.13304 -0.20202 0.13958 -0.08681 -0.06263 26 1PZ -0.14537 0.21477 -0.06343 0.30872 -0.03492 27 12 H 1S 0.24105 -0.24531 0.23989 -0.19906 -0.08912 28 13 H 1S -0.06251 0.17218 0.06533 0.25934 -0.10048 29 14 C 1S -0.08144 0.02677 -0.07602 -0.14296 0.14027 30 1PX 0.05252 -0.02016 0.05828 0.04699 -0.06831 31 1PY 0.10081 0.16588 -0.00423 0.15899 -0.08541 32 1PZ -0.18837 -0.25725 0.29462 -0.14379 0.01950 33 15 H 1S -0.08398 -0.22029 0.29425 0.00720 -0.09498 34 16 H 1S 0.26078 0.22299 -0.12059 0.27864 -0.15344 31 32 33 34 V V V V Eigenvalues -- 0.24009 0.24040 0.24147 0.24722 1 1 C 1S -0.02705 0.15577 0.05341 -0.18255 2 1PX -0.01019 0.28075 0.22608 -0.14296 3 1PY -0.02524 -0.18021 -0.26669 -0.21949 4 1PZ 0.00418 0.07818 0.09310 0.11169 5 2 H 1S 0.02740 0.15201 0.26008 0.23661 6 3 C 1S -0.24238 0.07525 -0.05470 -0.32570 7 1PX 0.12546 -0.21059 -0.15122 0.10829 8 1PY 0.08069 -0.02800 0.04156 -0.03472 9 1PZ -0.04437 -0.03855 -0.01074 -0.11095 10 4 H 1S 0.22538 -0.21896 -0.08061 0.23173 11 5 H 1S 0.18793 -0.02216 0.04600 0.28327 12 6 C 1S -0.24649 -0.06776 0.02273 0.34998 13 1PX -0.08678 -0.20297 -0.17888 0.11565 14 1PY 0.09670 0.07166 -0.00738 0.00739 15 1PZ -0.02105 0.04969 -0.00428 0.13036 16 7 H 1S 0.22260 0.22164 0.11690 -0.25172 17 8 H 1S 0.17000 -0.00082 -0.02283 -0.30871 18 9 C 1S -0.01151 -0.14499 -0.04170 0.18527 19 1PX -0.02999 0.32389 0.29264 -0.08854 20 1PY -0.05970 0.12296 0.21762 0.24934 21 1PZ 0.01376 -0.07282 -0.08500 -0.11862 22 10 H 1S 0.05768 -0.16877 -0.27913 -0.24275 23 11 C 1S 0.33458 0.25115 -0.31731 0.07211 24 1PX 0.19103 0.07239 0.00826 -0.05436 25 1PY -0.10357 -0.14003 0.09847 -0.09496 26 1PZ -0.07074 -0.14886 0.06610 -0.09975 27 12 H 1S -0.27447 -0.19855 0.23221 -0.04198 28 13 H 1S -0.30881 -0.31543 0.26356 -0.11114 29 14 C 1S 0.32599 -0.22758 0.32939 -0.06022 30 1PX -0.21574 0.09409 -0.02403 -0.03457 31 1PY -0.09197 0.12743 -0.10987 0.10262 32 1PZ -0.00761 0.12212 -0.04731 0.09004 33 15 H 1S -0.27827 0.29245 -0.26783 0.09956 34 16 H 1S -0.30068 0.17556 -0.24964 0.02870 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11039 2 1PX -0.03783 0.99678 3 1PY 0.05004 -0.03003 1.02972 4 1PZ -0.01564 0.01065 -0.00596 1.01864 5 2 H 1S 0.57447 -0.36525 0.66099 -0.25536 0.86561 6 3 C 1S 0.23053 -0.24277 -0.33495 0.13103 -0.01916 7 1PX 0.29187 -0.19424 -0.35153 0.14792 -0.01673 8 1PY 0.34575 -0.33971 -0.33555 0.21341 -0.02132 9 1PZ -0.16484 0.16046 0.23279 0.05514 0.01778 10 4 H 1S -0.00724 -0.00173 0.00088 -0.01457 -0.01593 11 5 H 1S 0.00349 0.00262 0.01636 0.03842 0.02774 12 6 C 1S -0.00202 -0.00669 0.00551 -0.01132 0.04483 13 1PX 0.01020 0.01704 0.01193 0.00588 -0.03585 14 1PY -0.00135 -0.02304 0.00592 -0.01891 0.07149 15 1PZ -0.00494 0.00319 -0.02439 -0.05440 -0.02609 16 7 H 1S 0.03703 0.04731 0.00710 0.03374 -0.01154 17 8 H 1S 0.00076 0.00188 -0.03799 -0.09990 0.00253 18 9 C 1S 0.32310 0.50574 -0.06174 0.01381 -0.01873 19 1PX -0.50786 -0.59800 0.08113 0.00908 0.02053 20 1PY 0.04568 0.08814 0.23473 0.28748 0.00101 21 1PZ -0.00367 0.00373 0.29035 0.85979 -0.00394 22 10 H 1S -0.01888 -0.01960 0.00553 -0.00457 -0.01335 23 11 C 1S -0.02093 0.00031 0.02994 0.03019 0.00850 24 1PX 0.01321 -0.02022 -0.00458 0.04225 -0.00339 25 1PY -0.01440 -0.00643 0.02954 0.05716 0.00453 26 1PZ -0.00692 -0.00408 0.01401 0.02192 0.00329 27 12 H 1S 0.00706 0.00105 -0.00963 -0.01537 0.00766 28 13 H 1S 0.00332 -0.00156 -0.00583 -0.00547 0.00204 29 14 C 1S 0.00051 -0.00312 0.00464 0.00267 0.02668 30 1PX -0.00278 0.00699 -0.00905 0.00048 -0.01410 31 1PY -0.00610 0.01067 0.00828 -0.02681 0.04872 32 1PZ 0.00674 -0.00741 0.00049 -0.00181 0.01456 33 15 H 1S 0.00275 -0.00210 0.00140 0.01353 0.00187 34 16 H 1S 0.03459 -0.03084 -0.03914 0.01804 -0.00898 6 7 8 9 10 6 3 C 1S 1.08217 7 1PX -0.04136 1.06815 8 1PY -0.00040 -0.01195 0.98715 9 1PZ 0.02308 0.04083 -0.00510 1.11779 10 4 H 1S 0.51060 -0.78298 0.10398 -0.29570 0.87118 11 5 H 1S 0.50056 -0.00351 0.01776 0.84247 0.01903 12 6 C 1S -0.02925 -0.02093 0.00501 0.01167 0.00989 13 1PX 0.02085 0.00982 -0.00654 -0.01615 -0.00477 14 1PY -0.00011 -0.00682 -0.04936 0.00115 -0.00020 15 1PZ 0.01266 0.01711 -0.00509 -0.01494 -0.00281 16 7 H 1S 0.01033 0.00512 -0.00172 -0.00296 0.00436 17 8 H 1S 0.00325 0.00818 0.00051 0.00743 -0.00199 18 9 C 1S -0.00160 -0.01008 0.00022 -0.00533 0.03718 19 1PX 0.00804 0.01945 0.02072 -0.00647 -0.04534 20 1PY 0.00367 -0.01355 0.00417 -0.02464 0.01784 21 1PZ -0.01145 -0.00748 -0.01705 -0.05633 0.03595 22 10 H 1S 0.04489 0.05150 0.06087 -0.02628 -0.01147 23 11 C 1S -0.00038 -0.01087 -0.00094 -0.00756 0.03460 24 1PX 0.00306 0.02051 -0.02212 -0.00463 -0.05479 25 1PY -0.00793 0.00414 0.01150 -0.00346 0.01272 26 1PZ -0.00199 0.00181 0.00289 -0.00245 0.00722 27 12 H 1S 0.02227 0.01557 -0.03806 -0.01276 -0.00639 28 13 H 1S 0.01620 0.01054 -0.02744 -0.00590 -0.00469 29 14 C 1S 0.19938 0.16772 -0.38476 -0.13136 -0.01055 30 1PX -0.11511 0.00250 0.21331 0.07002 -0.00607 31 1PY 0.40595 0.26590 -0.58774 -0.22022 -0.01075 32 1PZ 0.12414 0.07707 -0.21491 -0.00029 -0.00015 33 15 H 1S -0.00034 0.00130 0.00511 0.00784 -0.01698 34 16 H 1S -0.00917 -0.00926 0.00237 0.00148 0.01182 11 12 13 14 15 11 5 H 1S 0.85953 12 6 C 1S 0.00368 1.08192 13 1PX -0.00778 0.04004 1.07316 14 1PY 0.00155 -0.00983 -0.00424 0.98706 15 1PZ 0.00587 0.02692 -0.04472 0.00005 1.11271 16 7 H 1S -0.00105 0.51241 0.80343 -0.05531 -0.24697 17 8 H 1S 0.02289 0.50214 -0.04927 -0.01118 0.84033 18 9 C 1S 0.00152 0.22942 -0.20196 0.40459 -0.16592 19 1PX -0.00790 0.16157 -0.04827 0.27432 -0.10701 20 1PY -0.03737 -0.37717 0.27618 -0.48130 0.26247 21 1PZ -0.10317 0.13534 -0.10031 0.25023 0.05084 22 10 H 1S 0.00230 -0.01859 0.01008 -0.02590 0.01792 23 11 C 1S -0.00391 0.19909 -0.23710 -0.33474 -0.15771 24 1PX -0.01112 0.19506 -0.11202 -0.30448 -0.13837 25 1PY -0.01002 0.35923 -0.34279 -0.43567 -0.23645 26 1PZ -0.00397 0.15821 -0.15139 -0.23952 -0.03584 27 12 H 1S 0.00338 -0.00911 0.00864 0.00080 0.00259 28 13 H 1S 0.00159 0.00119 -0.00130 0.00594 0.00734 29 14 C 1S 0.00150 -0.00099 0.01065 -0.00303 -0.00955 30 1PX 0.00035 -0.00541 0.02421 0.01869 0.00386 31 1PY 0.00063 -0.00575 -0.00711 0.00694 -0.00269 32 1PZ -0.00877 -0.00465 -0.00249 0.00535 -0.00032 33 15 H 1S 0.05708 0.02310 -0.02190 -0.03367 -0.01032 34 16 H 1S -0.01956 0.01531 -0.01616 -0.02418 -0.01167 16 17 18 19 20 16 7 H 1S 0.87150 17 8 H 1S 0.01852 0.85875 18 9 C 1S -0.00731 0.00317 1.11067 19 1PX 0.00218 -0.00084 0.04871 1.01132 20 1PY 0.00128 0.01660 0.04080 0.03376 1.01588 21 1PZ -0.01341 0.03611 -0.01303 -0.01213 -0.00315 22 10 H 1S -0.01621 0.03018 0.57492 0.50423 0.56866 23 11 C 1S -0.01089 0.00325 -0.00032 0.00284 0.00299 24 1PX 0.00392 -0.00211 0.00131 0.00767 0.00829 25 1PY -0.01112 0.00209 -0.00612 -0.01085 0.00536 26 1PZ -0.00277 -0.00916 0.00788 0.00781 -0.00095 27 12 H 1S 0.00535 -0.01577 0.03663 0.02206 -0.04651 28 13 H 1S -0.01334 0.06071 -0.00207 -0.00161 0.00643 29 14 C 1S 0.03612 -0.00822 -0.01956 0.00651 0.02661 30 1PX 0.05976 0.00016 -0.01364 -0.01207 0.01203 31 1PY 0.00251 -0.01033 -0.01365 0.01452 0.02692 32 1PZ 0.00144 -0.00181 -0.00442 0.00570 0.00901 33 15 H 1S -0.00714 0.00303 0.00376 0.00051 -0.00665 34 16 H 1S -0.00462 0.00518 0.00556 -0.00247 -0.00683 21 22 23 24 25 21 1PZ 1.01908 22 10 H 1S -0.23982 0.86558 23 11 C 1S 0.00236 0.02523 1.08870 24 1PX -0.00501 0.02332 0.01651 0.98957 25 1PY -0.02875 0.04144 -0.03693 -0.02471 1.03985 26 1PZ -0.00123 0.01764 -0.01573 -0.01250 -0.03787 27 12 H 1S 0.02169 -0.00930 0.50906 0.22874 -0.68085 28 13 H 1S 0.00719 0.00418 0.50507 0.21327 -0.09381 29 14 C 1S 0.02903 0.00813 0.20395 -0.43581 0.07145 30 1PX -0.02606 0.00400 0.44383 -0.73401 0.09898 31 1PY 0.06370 0.00444 -0.00510 0.04551 0.08687 32 1PZ 0.01955 0.00212 -0.00445 0.02373 0.00871 33 15 H 1S -0.00744 0.00325 -0.00756 0.00350 -0.00931 34 16 H 1S -0.01234 0.00684 -0.00657 0.00775 -0.00400 26 27 28 29 30 26 1PZ 1.12475 27 12 H 1S 0.44731 0.87788 28 13 H 1S -0.81599 0.01433 0.87096 29 14 C 1S 0.03669 -0.00919 -0.00590 1.08863 30 1PX 0.05447 -0.00941 -0.00610 -0.02349 1.00321 31 1PY 0.00619 -0.00615 -0.00615 -0.03400 0.03044 32 1PZ 0.06517 -0.00827 0.00471 -0.00935 0.01334 33 15 H 1S 0.00114 0.03315 -0.02340 0.50522 -0.30472 34 16 H 1S -0.00992 -0.02372 0.04363 0.50926 -0.29507 31 32 33 34 31 1PY 1.02208 32 1PZ -0.03201 1.12948 33 15 H 1S -0.15005 -0.77773 0.87254 34 16 H 1S -0.57080 0.55098 0.01414 0.87761 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11039 2 1PX 0.00000 0.99678 3 1PY 0.00000 0.00000 1.02972 4 1PZ 0.00000 0.00000 0.00000 1.01864 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.86561 6 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 C 1S 1.08217 7 1PX 0.00000 1.06815 8 1PY 0.00000 0.00000 0.98715 9 1PZ 0.00000 0.00000 0.00000 1.11779 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.87118 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.85953 12 6 C 1S 0.00000 1.08192 13 1PX 0.00000 0.00000 1.07316 14 1PY 0.00000 0.00000 0.00000 0.98706 15 1PZ 0.00000 0.00000 0.00000 0.00000 1.11271 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.87150 17 8 H 1S 0.00000 0.85875 18 9 C 1S 0.00000 0.00000 1.11067 19 1PX 0.00000 0.00000 0.00000 1.01132 20 1PY 0.00000 0.00000 0.00000 0.00000 1.01588 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 1PZ 1.01908 22 10 H 1S 0.00000 0.86558 23 11 C 1S 0.00000 0.00000 1.08870 24 1PX 0.00000 0.00000 0.00000 0.98957 25 1PY 0.00000 0.00000 0.00000 0.00000 1.03985 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.12475 27 12 H 1S 0.00000 0.87788 28 13 H 1S 0.00000 0.00000 0.87096 29 14 C 1S 0.00000 0.00000 0.00000 1.08863 30 1PX 0.00000 0.00000 0.00000 0.00000 1.00321 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PY 1.02208 32 1PZ 0.00000 1.12948 33 15 H 1S 0.00000 0.00000 0.87254 34 16 H 1S 0.00000 0.00000 0.00000 0.87761 Gross orbital populations: 1 1 1 C 1S 1.11039 2 1PX 0.99678 3 1PY 1.02972 4 1PZ 1.01864 5 2 H 1S 0.86561 6 3 C 1S 1.08217 7 1PX 1.06815 8 1PY 0.98715 9 1PZ 1.11779 10 4 H 1S 0.87118 11 5 H 1S 0.85953 12 6 C 1S 1.08192 13 1PX 1.07316 14 1PY 0.98706 15 1PZ 1.11271 16 7 H 1S 0.87150 17 8 H 1S 0.85875 18 9 C 1S 1.11067 19 1PX 1.01132 20 1PY 1.01588 21 1PZ 1.01908 22 10 H 1S 0.86558 23 11 C 1S 1.08870 24 1PX 0.98957 25 1PY 1.03985 26 1PZ 1.12475 27 12 H 1S 0.87788 28 13 H 1S 0.87096 29 14 C 1S 1.08863 30 1PX 1.00321 31 1PY 1.02208 32 1PZ 1.12948 33 15 H 1S 0.87254 34 16 H 1S 0.87761 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.155525 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.865609 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.255258 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.871183 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.859533 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.254857 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.871500 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858747 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.156962 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865581 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.242866 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.877882 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.870958 0.000000 0.000000 0.000000 14 C 0.000000 4.243391 0.000000 0.000000 15 H 0.000000 0.000000 0.872539 0.000000 16 H 0.000000 0.000000 0.000000 0.877610 Mulliken charges: 1 1 C -0.155525 2 H 0.134391 3 C -0.255258 4 H 0.128817 5 H 0.140467 6 C -0.254857 7 H 0.128500 8 H 0.141253 9 C -0.156962 10 H 0.134419 11 C -0.242866 12 H 0.122118 13 H 0.129042 14 C -0.243391 15 H 0.127461 16 H 0.122390 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.021133 3 C 0.014026 6 C 0.014896 9 C -0.022543 11 C 0.008295 14 C 0.006460 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0771 Y= -0.4640 Z= 0.2174 Tot= 0.5182 N-N= 1.464106299867D+02 E-N=-2.509166992165D+02 KE=-2.115468002882D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.073185 -1.100513 2 O -0.946694 -0.975248 3 O -0.943890 -0.962842 4 O -0.795849 -0.807670 5 O -0.757821 -0.774053 6 O -0.625224 -0.660029 7 O -0.615750 -0.612761 8 O -0.591154 -0.597673 9 O -0.512888 -0.471360 10 O -0.498668 -0.525218 11 O -0.495375 -0.489740 12 O -0.471507 -0.475061 13 O -0.469307 -0.482618 14 O -0.420055 -0.428670 15 O -0.415914 -0.418826 16 O -0.395536 -0.424859 17 O -0.347874 -0.370197 18 V 0.054570 -0.251959 19 V 0.147713 -0.186651 20 V 0.156722 -0.184255 21 V 0.170623 -0.193348 22 V 0.171490 -0.168116 23 V 0.186858 -0.186079 24 V 0.201408 -0.242731 25 V 0.211478 -0.223296 26 V 0.213691 -0.234645 27 V 0.228823 -0.221323 28 V 0.231747 -0.225295 29 V 0.232768 -0.221108 30 V 0.238258 -0.225473 31 V 0.240092 -0.236904 32 V 0.240401 -0.199857 33 V 0.241467 -0.209189 34 V 0.247225 -0.211303 Total kinetic energy from orbitals=-2.115468002882D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000354485 -0.000256375 -0.000242985 2 1 0.000125988 -0.000031324 0.000056965 3 6 -0.000753510 -0.001058353 0.000168930 4 1 0.000700920 0.000020394 0.000156089 5 1 -0.000009804 -0.000043483 -0.000441106 6 6 -0.000888166 -0.000339106 -0.000346827 7 1 0.000194508 -0.000149756 -0.000046506 8 1 -0.000022168 -0.000011287 -0.000401548 9 6 -0.000086501 0.000030463 0.000415312 10 1 0.000097834 0.000016310 -0.000033942 11 6 0.000310706 -0.001664577 0.000079637 12 1 -0.001176065 0.002067588 -0.001276265 13 1 -0.000787175 0.000247769 0.001810847 14 6 0.000829402 -0.000190430 -0.000855156 15 1 0.000649416 0.000383551 0.001794013 16 1 0.000460129 0.000978615 -0.000837458 ------------------------------------------------------------------- Cartesian Forces: Max 0.002067588 RMS 0.000727069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002693360 RMS 0.000530589 Search for a local minimum. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00282 0.00700 0.01303 0.01386 0.01880 Eigenvalues --- 0.02782 0.02919 0.03611 0.04424 0.04734 Eigenvalues --- 0.05083 0.05738 0.05825 0.07877 0.08573 Eigenvalues --- 0.08647 0.09170 0.09427 0.10014 0.11800 Eigenvalues --- 0.12518 0.15999 0.16000 0.19566 0.20624 Eigenvalues --- 0.21882 0.27023 0.27104 0.28380 0.30543 Eigenvalues --- 0.31913 0.32370 0.32467 0.32485 0.32493 Eigenvalues --- 0.32531 0.32807 0.32848 0.33113 0.35428 Eigenvalues --- 0.35516 0.55140 RFO step: Lambda=-8.72698433D-05 EMin= 2.82482466D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00382039 RMS(Int)= 0.00000787 Iteration 2 RMS(Cart)= 0.00000890 RMS(Int)= 0.00000216 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000216 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04986 -0.00011 0.00000 -0.00031 -0.00031 2.04955 R2 2.83399 0.00009 0.00000 0.00056 0.00057 2.83456 R3 2.52811 -0.00034 0.00000 -0.00046 -0.00046 2.52765 R4 2.09319 -0.00071 0.00000 -0.00217 -0.00217 2.09102 R5 2.10172 -0.00044 0.00000 -0.00136 -0.00136 2.10036 R6 2.91393 -0.00102 0.00000 -0.00371 -0.00371 2.91021 R7 2.08854 0.00019 0.00000 0.00059 0.00059 2.08913 R8 2.09965 -0.00040 0.00000 -0.00123 -0.00123 2.09841 R9 2.83666 -0.00045 0.00000 -0.00145 -0.00145 2.83521 R10 2.91027 -0.00095 0.00000 -0.00344 -0.00344 2.90684 R11 2.04846 0.00008 0.00000 0.00022 0.00022 2.04868 R12 2.09883 -0.00269 0.00000 -0.00828 -0.00828 2.09055 R13 2.09998 -0.00198 0.00000 -0.00608 -0.00608 2.09390 R14 2.91527 -0.00202 0.00000 -0.00743 -0.00743 2.90784 R15 2.09951 -0.00194 0.00000 -0.00598 -0.00598 2.09353 R16 2.09392 -0.00137 0.00000 -0.00416 -0.00416 2.08975 A1 2.03777 0.00009 0.00000 0.00000 0.00000 2.03777 A2 2.15197 -0.00007 0.00000 -0.00100 -0.00100 2.15097 A3 2.09342 -0.00002 0.00000 0.00098 0.00098 2.09439 A4 1.93712 0.00006 0.00000 -0.00027 -0.00027 1.93686 A5 1.89108 0.00011 0.00000 0.00051 0.00051 1.89159 A6 1.96588 -0.00031 0.00000 -0.00094 -0.00095 1.96493 A7 1.84827 -0.00003 0.00000 0.00039 0.00039 1.84866 A8 1.90981 0.00016 0.00000 0.00033 0.00033 1.91013 A9 1.90768 0.00001 0.00000 0.00008 0.00008 1.90776 A10 1.85224 0.00003 0.00000 -0.00009 -0.00009 1.85215 A11 1.94011 0.00003 0.00000 0.00126 0.00126 1.94137 A12 1.91699 -0.00005 0.00000 -0.00085 -0.00085 1.91614 A13 1.90201 0.00003 0.00000 -0.00057 -0.00057 1.90143 A14 1.91475 -0.00011 0.00000 -0.00095 -0.00095 1.91379 A15 1.93579 0.00007 0.00000 0.00112 0.00112 1.93691 A16 2.08858 -0.00029 0.00000 -0.00072 -0.00073 2.08785 A17 2.15234 0.00021 0.00000 0.00078 0.00078 2.15312 A18 2.04226 0.00008 0.00000 -0.00006 -0.00006 2.04220 A19 1.90529 0.00007 0.00000 0.00065 0.00065 1.90594 A20 1.89287 0.00000 0.00000 0.00082 0.00082 1.89369 A21 1.99528 0.00020 0.00000 0.00116 0.00115 1.99643 A22 1.84814 0.00009 0.00000 0.00102 0.00102 1.84916 A23 1.91510 -0.00022 0.00000 -0.00150 -0.00150 1.91360 A24 1.90132 -0.00014 0.00000 -0.00212 -0.00212 1.89919 A25 2.00386 0.00041 0.00000 0.00249 0.00249 2.00635 A26 1.89570 -0.00005 0.00000 0.00007 0.00006 1.89577 A27 1.89951 -0.00015 0.00000 -0.00058 -0.00058 1.89893 A28 1.89439 -0.00011 0.00000 -0.00001 -0.00001 1.89439 A29 1.91426 -0.00016 0.00000 -0.00131 -0.00131 1.91295 A30 1.84985 0.00004 0.00000 -0.00091 -0.00091 1.84894 D1 0.29591 0.00007 0.00000 0.00391 0.00391 0.29981 D2 -1.72645 0.00000 0.00000 0.00329 0.00329 -1.72316 D3 2.44417 0.00010 0.00000 0.00344 0.00344 2.44761 D4 -2.85389 0.00008 0.00000 0.00171 0.00171 -2.85219 D5 1.40694 0.00001 0.00000 0.00109 0.00109 1.40802 D6 -0.70563 0.00011 0.00000 0.00124 0.00124 -0.70439 D7 -3.13831 0.00012 0.00000 0.00266 0.00266 -3.13565 D8 0.00234 -0.00004 0.00000 -0.00232 -0.00232 0.00002 D9 0.01205 0.00011 0.00000 0.00501 0.00500 0.01705 D10 -3.13049 -0.00006 0.00000 0.00003 0.00003 -3.13046 D11 0.59519 0.00002 0.00000 -0.00511 -0.00511 0.59008 D12 -1.52878 -0.00009 0.00000 -0.00685 -0.00685 -1.53563 D13 2.74797 -0.00002 0.00000 -0.00551 -0.00551 2.74246 D14 2.75863 0.00000 0.00000 -0.00588 -0.00589 2.75274 D15 0.63466 -0.00010 0.00000 -0.00762 -0.00762 0.62703 D16 -1.37178 -0.00004 0.00000 -0.00628 -0.00628 -1.37806 D17 -1.50787 0.00006 0.00000 -0.00519 -0.00519 -1.51306 D18 2.65134 -0.00004 0.00000 -0.00693 -0.00693 2.64441 D19 0.64491 0.00002 0.00000 -0.00559 -0.00559 0.63932 D20 2.88243 -0.00019 0.00000 -0.00554 -0.00553 2.87690 D21 -0.25827 -0.00004 0.00000 -0.00087 -0.00087 -0.25914 D22 -1.36537 -0.00012 0.00000 -0.00526 -0.00526 -1.37064 D23 1.77711 0.00003 0.00000 -0.00060 -0.00060 1.77651 D24 0.74426 -0.00020 0.00000 -0.00611 -0.00611 0.73815 D25 -2.39645 -0.00005 0.00000 -0.00145 -0.00145 -2.39789 D26 1.20302 -0.00001 0.00000 -0.00072 -0.00072 1.20229 D27 -0.80295 -0.00016 0.00000 -0.00272 -0.00272 -0.80566 D28 -2.92794 -0.00011 0.00000 -0.00137 -0.00136 -2.92930 D29 -0.82654 0.00005 0.00000 0.00043 0.00043 -0.82612 D30 -2.83250 -0.00010 0.00000 -0.00157 -0.00157 -2.83407 D31 1.32569 -0.00005 0.00000 -0.00022 -0.00021 1.32548 D32 -2.92863 0.00004 0.00000 0.00105 0.00105 -2.92758 D33 1.34859 -0.00010 0.00000 -0.00095 -0.00094 1.34765 D34 -0.77640 -0.00005 0.00000 0.00040 0.00041 -0.77599 D35 0.12424 -0.00010 0.00000 0.00361 0.00362 0.12786 D36 2.24892 0.00003 0.00000 0.00539 0.00539 2.25431 D37 -2.02064 -0.00007 0.00000 0.00360 0.00360 -2.01704 D38 2.27117 -0.00004 0.00000 0.00414 0.00415 2.27532 D39 -1.88733 0.00010 0.00000 0.00592 0.00592 -1.88141 D40 0.12629 -0.00001 0.00000 0.00413 0.00413 0.13042 D41 -1.99611 -0.00012 0.00000 0.00335 0.00335 -1.99276 D42 0.12857 0.00001 0.00000 0.00512 0.00512 0.13370 D43 2.14219 -0.00010 0.00000 0.00333 0.00333 2.14553 Item Value Threshold Converged? Maximum Force 0.002693 0.000450 NO RMS Force 0.000531 0.000300 NO Maximum Displacement 0.012305 0.001800 NO RMS Displacement 0.003823 0.001200 NO Predicted change in Energy=-4.367638D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.663380 1.300054 -0.180443 2 1 0 -1.253160 2.141630 -0.527159 3 6 0 -1.420168 0.097793 0.301007 4 1 0 -2.469777 0.124477 -0.048262 5 1 0 -1.467147 0.134561 1.410866 6 6 0 1.408942 0.089120 0.332597 7 1 0 2.476589 0.126057 0.048103 8 1 0 1.385914 0.077066 1.442725 9 6 0 0.673982 1.302139 -0.156685 10 1 0 1.274766 2.144028 -0.481617 11 6 0 0.769172 -1.199337 -0.212131 12 1 0 1.183282 -2.069232 0.331595 13 1 0 1.077864 -1.325638 -1.268786 14 6 0 -0.767538 -1.226414 -0.137405 15 1 0 -1.163873 -1.503074 -1.134254 16 1 0 -1.091433 -2.028582 0.551450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084575 0.000000 3 C 1.499984 2.211565 0.000000 4 H 2.159288 2.403831 1.106518 0.000000 5 H 2.129948 2.798224 1.111461 1.770430 0.000000 6 C 2.454402 3.469692 2.829299 3.897533 3.071907 7 H 3.360045 4.278374 3.905057 4.947305 4.172559 8 H 2.886171 3.886847 3.029529 4.134205 2.853818 9 C 1.337575 2.134449 2.458738 3.358849 2.899119 10 H 2.135277 2.528337 3.473074 4.276446 3.890699 11 C 2.881001 3.918052 2.595972 3.502875 3.068311 12 H 3.876136 4.940148 3.387460 4.278025 3.611967 13 H 3.333269 4.243304 3.275755 4.022223 3.973638 14 C 2.528981 3.425121 1.540018 2.174965 2.176889 15 H 3.002961 3.695998 2.165280 2.352379 3.041620 16 H 3.434926 4.310478 2.166162 2.625862 2.357741 6 7 8 9 10 6 C 0.000000 7 H 1.105519 0.000000 8 H 1.110433 1.771142 0.000000 9 C 1.500326 2.162059 2.136765 0.000000 10 H 2.214407 2.407735 2.826267 1.084112 0.000000 11 C 1.538231 2.177077 2.179020 2.503901 3.392100 12 H 2.170116 2.563650 2.425338 3.444408 4.291998 13 H 2.162309 2.407913 3.068349 2.881858 3.563284 14 C 2.586232 3.519652 2.972075 2.910658 3.955928 15 H 3.362455 4.159927 3.954627 3.493218 4.435566 16 H 3.283965 4.198405 3.371257 3.835603 4.906812 11 12 13 14 15 11 C 0.000000 12 H 1.106274 0.000000 13 H 1.108044 1.767841 0.000000 14 C 1.538765 2.176236 2.166882 0.000000 15 H 2.163152 2.824603 2.252769 1.107849 0.000000 16 H 2.175444 2.285677 2.917745 1.105849 1.767202 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 -0.493156 1.373191 -0.180853 2 1 0 -0.971769 2.282461 -0.527925 3 6 0 -1.395986 0.275791 0.299321 4 1 0 -2.433460 0.434621 -0.051110 5 1 0 -1.439236 0.317948 1.409139 6 6 0 1.409433 -0.089376 0.334065 7 1 0 2.473550 -0.187228 0.050776 8 1 0 1.383791 -0.098670 1.444163 9 6 0 0.833776 1.206704 -0.155602 10 1 0 1.536248 1.966233 -0.479561 11 6 0 0.613008 -1.286811 -0.211839 12 1 0 0.913556 -2.202077 0.332037 13 1 0 0.904539 -1.450782 -1.268193 14 6 0 -0.914947 -1.120014 -0.138837 15 1 0 -1.341840 -1.344303 -1.136227 16 1 0 -1.338150 -1.875113 0.549368 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6224847 4.5961479 2.5831955 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5035482183 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: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_1\E1_prodOPT2_pm6_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999949 -0.000118 0.000018 0.010143 Ang= -1.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.179014671869E-02 A.U. after 10 cycles NFock= 9 Conv=0.47D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023155 0.000115140 0.000017950 2 1 -0.000011558 0.000030994 0.000028891 3 6 -0.000553744 0.000203915 0.000199595 4 1 0.000066898 0.000106884 0.000009267 5 1 -0.000040250 0.000100047 -0.000029971 6 6 0.000101592 0.000313827 0.000235081 7 1 0.000151188 0.000022743 -0.000026012 8 1 0.000083425 0.000056852 0.000093747 9 6 0.000060471 0.000167911 -0.000172705 10 1 0.000015317 0.000054571 0.000055011 11 6 0.000949190 -0.000865637 -0.000169625 12 1 -0.000006210 0.000184113 -0.000151562 13 1 0.000058787 0.000045505 0.000031113 14 6 -0.000614811 -0.000376861 -0.000305595 15 1 -0.000108422 -0.000072219 0.000136831 16 1 -0.000128719 -0.000087788 0.000047984 ------------------------------------------------------------------- Cartesian Forces: Max 0.000949190 RMS 0.000255187 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001179493 RMS 0.000178325 Search for a local minimum. Step number 2 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -3.82D-05 DEPred=-4.37D-05 R= 8.74D-01 TightC=F SS= 1.41D+00 RLast= 3.14D-02 DXNew= 5.0454D-01 9.4325D-02 Trust test= 8.74D-01 RLast= 3.14D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00276 0.00681 0.01302 0.01387 0.01883 Eigenvalues --- 0.02785 0.02912 0.03601 0.04403 0.04698 Eigenvalues --- 0.05081 0.05736 0.05829 0.07871 0.08609 Eigenvalues --- 0.08698 0.09194 0.09411 0.10039 0.11804 Eigenvalues --- 0.12527 0.15993 0.15999 0.19420 0.20625 Eigenvalues --- 0.21861 0.26851 0.27041 0.28337 0.30546 Eigenvalues --- 0.31049 0.32372 0.32459 0.32478 0.32502 Eigenvalues --- 0.32732 0.32837 0.33081 0.35423 0.35511 Eigenvalues --- 0.40195 0.55676 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-4.90055222D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.88666 0.11334 Iteration 1 RMS(Cart)= 0.00247433 RMS(Int)= 0.00000295 Iteration 2 RMS(Cart)= 0.00000348 RMS(Int)= 0.00000058 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04955 0.00002 0.00004 -0.00001 0.00002 2.04957 R2 2.83456 0.00023 -0.00006 0.00079 0.00072 2.83528 R3 2.52765 0.00023 0.00005 0.00023 0.00028 2.52793 R4 2.09102 -0.00006 0.00025 -0.00064 -0.00040 2.09062 R5 2.10036 -0.00002 0.00015 -0.00036 -0.00021 2.10015 R6 2.91021 0.00068 0.00042 0.00144 0.00186 2.91207 R7 2.08913 0.00015 -0.00007 0.00054 0.00047 2.08960 R8 2.09841 0.00009 0.00014 -0.00002 0.00012 2.09854 R9 2.83521 0.00027 0.00016 0.00033 0.00049 2.83570 R10 2.90684 0.00066 0.00039 0.00126 0.00165 2.90848 R11 2.04868 0.00003 -0.00002 0.00013 0.00011 2.04878 R12 2.09055 -0.00022 0.00094 -0.00239 -0.00145 2.08910 R13 2.09390 -0.00002 0.00069 -0.00136 -0.00067 2.09322 R14 2.90784 0.00118 0.00084 0.00216 0.00300 2.91085 R15 2.09353 -0.00007 0.00068 -0.00147 -0.00079 2.09274 R16 2.08975 0.00013 0.00047 -0.00054 -0.00007 2.08968 A1 2.03777 -0.00007 0.00000 -0.00052 -0.00052 2.03725 A2 2.15097 -0.00007 0.00011 -0.00074 -0.00063 2.15035 A3 2.09439 0.00014 -0.00011 0.00125 0.00114 2.09553 A4 1.93686 -0.00004 0.00003 -0.00077 -0.00074 1.93612 A5 1.89159 -0.00010 -0.00006 -0.00069 -0.00075 1.89084 A6 1.96493 0.00001 0.00011 0.00038 0.00048 1.96541 A7 1.84866 -0.00002 -0.00004 -0.00018 -0.00023 1.84843 A8 1.91013 0.00006 -0.00004 0.00078 0.00074 1.91088 A9 1.90776 0.00008 -0.00001 0.00046 0.00045 1.90821 A10 1.85215 -0.00003 0.00001 -0.00053 -0.00052 1.85163 A11 1.94137 -0.00001 -0.00014 -0.00013 -0.00027 1.94110 A12 1.91614 -0.00003 0.00010 -0.00027 -0.00017 1.91597 A13 1.90143 -0.00006 0.00007 -0.00011 -0.00005 1.90138 A14 1.91379 0.00007 0.00011 0.00040 0.00051 1.91431 A15 1.93691 0.00006 -0.00013 0.00060 0.00047 1.93738 A16 2.08785 0.00009 0.00008 0.00046 0.00054 2.08839 A17 2.15312 -0.00005 -0.00009 -0.00016 -0.00025 2.15288 A18 2.04220 -0.00004 0.00001 -0.00030 -0.00030 2.04190 A19 1.90594 0.00002 -0.00007 0.00015 0.00008 1.90602 A20 1.89369 0.00000 -0.00009 -0.00035 -0.00044 1.89325 A21 1.99643 -0.00017 -0.00013 -0.00035 -0.00048 1.99595 A22 1.84916 -0.00004 -0.00012 0.00005 -0.00006 1.84910 A23 1.91360 0.00014 0.00017 0.00055 0.00072 1.91432 A24 1.89919 0.00006 0.00024 -0.00005 0.00020 1.89939 A25 2.00635 -0.00009 -0.00028 0.00078 0.00049 2.00684 A26 1.89577 0.00000 -0.00001 -0.00009 -0.00009 1.89567 A27 1.89893 -0.00001 0.00007 -0.00066 -0.00060 1.89834 A28 1.89439 0.00007 0.00000 0.00093 0.00093 1.89532 A29 1.91295 0.00011 0.00015 0.00014 0.00028 1.91323 A30 1.84894 -0.00007 0.00010 -0.00126 -0.00116 1.84778 D1 0.29981 -0.00004 -0.00044 0.00303 0.00259 0.30240 D2 -1.72316 0.00006 -0.00037 0.00409 0.00371 -1.71945 D3 2.44761 0.00002 -0.00039 0.00374 0.00335 2.45097 D4 -2.85219 -0.00007 -0.00019 0.00205 0.00186 -2.85033 D5 1.40802 0.00003 -0.00012 0.00311 0.00298 1.41101 D6 -0.70439 -0.00001 -0.00014 0.00276 0.00262 -0.70176 D7 -3.13565 -0.00004 -0.00030 -0.00002 -0.00032 -3.13597 D8 0.00002 0.00002 0.00026 0.00023 0.00049 0.00051 D9 0.01705 0.00000 -0.00057 0.00102 0.00046 0.01751 D10 -3.13046 0.00006 0.00000 0.00127 0.00127 -3.12919 D11 0.59008 -0.00008 0.00058 -0.00523 -0.00465 0.58543 D12 -1.53563 -0.00010 0.00078 -0.00690 -0.00613 -1.54176 D13 2.74246 -0.00001 0.00062 -0.00501 -0.00439 2.73807 D14 2.75274 -0.00007 0.00067 -0.00539 -0.00472 2.74803 D15 0.62703 -0.00010 0.00086 -0.00706 -0.00620 0.62084 D16 -1.37806 0.00000 0.00071 -0.00517 -0.00446 -1.38251 D17 -1.51306 -0.00001 0.00059 -0.00491 -0.00432 -1.51739 D18 2.64441 -0.00004 0.00079 -0.00659 -0.00580 2.63861 D19 0.63932 0.00006 0.00063 -0.00470 -0.00406 0.63526 D20 2.87690 0.00006 0.00063 -0.00208 -0.00145 2.87544 D21 -0.25914 0.00001 0.00010 -0.00231 -0.00222 -0.26136 D22 -1.37064 -0.00001 0.00060 -0.00287 -0.00228 -1.37291 D23 1.77651 -0.00007 0.00007 -0.00311 -0.00304 1.77347 D24 0.73815 0.00007 0.00069 -0.00207 -0.00138 0.73677 D25 -2.39789 0.00001 0.00016 -0.00230 -0.00214 -2.40003 D26 1.20229 -0.00002 0.00008 -0.00081 -0.00073 1.20157 D27 -0.80566 0.00002 0.00031 -0.00077 -0.00046 -0.80612 D28 -2.92930 0.00005 0.00015 -0.00022 -0.00006 -2.92936 D29 -0.82612 -0.00001 -0.00005 -0.00024 -0.00029 -0.82641 D30 -2.83407 0.00003 0.00018 -0.00020 -0.00003 -2.83410 D31 1.32548 0.00006 0.00002 0.00035 0.00037 1.32585 D32 -2.92758 -0.00001 -0.00012 -0.00075 -0.00087 -2.92845 D33 1.34765 0.00003 0.00011 -0.00071 -0.00060 1.34705 D34 -0.77599 0.00006 -0.00005 -0.00016 -0.00020 -0.77620 D35 0.12786 -0.00002 -0.00041 0.00353 0.00312 0.13097 D36 2.25431 -0.00003 -0.00061 0.00465 0.00404 2.25835 D37 -2.01704 -0.00002 -0.00041 0.00373 0.00332 -2.01372 D38 2.27532 0.00000 -0.00047 0.00390 0.00343 2.27875 D39 -1.88141 -0.00001 -0.00067 0.00503 0.00436 -1.87705 D40 0.13042 0.00000 -0.00047 0.00411 0.00364 0.13406 D41 -1.99276 0.00006 -0.00038 0.00425 0.00387 -1.98889 D42 0.13370 0.00004 -0.00058 0.00537 0.00479 0.13849 D43 2.14553 0.00005 -0.00038 0.00445 0.00407 2.14960 Item Value Threshold Converged? Maximum Force 0.001179 0.000450 NO RMS Force 0.000178 0.000300 YES Maximum Displacement 0.009137 0.001800 NO RMS Displacement 0.002474 0.001200 NO Predicted change in Energy=-5.134780D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.663183 1.300312 -0.180042 2 1 0 -1.252326 2.142789 -0.525684 3 6 0 -1.421752 0.097972 0.299596 4 1 0 -2.470159 0.125762 -0.052525 5 1 0 -1.471982 0.135986 1.409160 6 6 0 1.410007 0.089029 0.332214 7 1 0 2.477594 0.126606 0.046611 8 1 0 1.388661 0.076653 1.442438 9 6 0 0.674315 1.302512 -0.155614 10 1 0 1.274963 2.145392 -0.478411 11 6 0 0.770145 -1.200240 -0.212947 12 1 0 1.185487 -2.069692 0.328980 13 1 0 1.077719 -1.325070 -1.269728 14 6 0 -0.768059 -1.227664 -0.136366 15 1 0 -1.166188 -1.507770 -1.131068 16 1 0 -1.091204 -2.027929 0.554987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084585 0.000000 3 C 1.500367 2.211576 0.000000 4 H 2.158933 2.403204 1.106309 0.000000 5 H 2.129642 2.796271 1.111351 1.770024 0.000000 6 C 2.455143 3.470149 2.831961 3.899367 3.076992 7 H 3.360570 4.278413 3.907649 4.948746 4.178011 8 H 2.887879 3.888089 3.033968 4.138577 2.861452 9 C 1.337722 2.134236 2.460006 3.359030 2.901016 10 H 2.135320 2.527732 3.474118 4.276239 3.891831 11 C 2.882407 3.919698 2.598552 3.504795 3.073088 12 H 3.877320 4.941496 3.390771 4.281275 3.618556 13 H 3.333284 4.243673 3.276459 4.021684 3.976444 14 C 2.530527 3.427249 1.541002 2.176221 2.178004 15 H 3.007123 3.701417 2.165761 2.352025 3.041086 16 H 3.435209 4.311461 2.166551 2.628493 2.357357 6 7 8 9 10 6 C 0.000000 7 H 1.105768 0.000000 8 H 1.110498 1.771045 0.000000 9 C 1.500587 2.162282 2.137005 0.000000 10 H 2.214493 2.407793 2.825291 1.084170 0.000000 11 C 1.539103 2.177905 2.180210 2.505242 3.393901 12 H 2.170368 2.563786 2.426493 3.444980 4.292648 13 H 2.162478 2.408269 3.068771 2.882390 3.564996 14 C 2.587899 3.521617 2.974106 2.912491 3.958338 15 H 3.365671 4.163564 3.957345 3.498092 4.441934 16 H 3.284387 4.199617 3.371434 3.835864 4.907471 11 12 13 14 15 11 C 0.000000 12 H 1.105505 0.000000 13 H 1.107687 1.766902 0.000000 14 C 1.540354 2.177591 2.168155 0.000000 15 H 2.164927 2.824513 2.255599 1.107428 0.000000 16 H 2.177020 2.288262 2.920244 1.105811 1.766061 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 -0.495443 1.372624 -0.180927 2 1 0 -0.974972 2.281716 -0.527236 3 6 0 -1.398041 0.273925 0.297904 4 1 0 -2.434487 0.431703 -0.055371 5 1 0 -1.444366 0.318062 1.407411 6 6 0 1.410629 -0.086774 0.333638 7 1 0 2.474923 -0.182175 0.049209 8 1 0 1.386702 -0.096224 1.443838 9 6 0 0.831937 1.208635 -0.155027 10 1 0 1.533005 1.970306 -0.477183 11 6 0 0.616135 -1.286640 -0.212197 12 1 0 0.919643 -2.200873 0.330206 13 1 0 0.906966 -1.448886 -1.268636 14 6 0 -0.913641 -1.122726 -0.137308 15 1 0 -1.342404 -1.351356 -1.132441 16 1 0 -1.334463 -1.876532 0.553708 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6180115 4.5921243 2.5797080 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4642678153 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: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_1\E1_prodOPT2_pm6_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000151 0.000003 -0.000897 Ang= 0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.179577659205E-02 A.U. after 9 cycles NFock= 8 Conv=0.50D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000137220 -0.000111109 0.000089618 2 1 -0.000029654 0.000025214 0.000016615 3 6 0.000085366 0.000071484 -0.000052736 4 1 0.000030110 -0.000004334 -0.000054525 5 1 -0.000000684 0.000011771 -0.000012772 6 6 -0.000120570 0.000099962 0.000052766 7 1 0.000001126 -0.000011718 -0.000028105 8 1 0.000016540 0.000004663 0.000000878 9 6 -0.000111154 -0.000117436 -0.000065631 10 1 -0.000002535 0.000014638 0.000035653 11 6 0.000069007 -0.000032987 -0.000005583 12 1 -0.000012621 -0.000032735 0.000040568 13 1 -0.000003749 0.000050310 -0.000097286 14 6 -0.000063704 0.000107947 0.000013918 15 1 0.000000476 -0.000026372 -0.000027454 16 1 0.000004827 -0.000049298 0.000094076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000137220 RMS 0.000059562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000166592 RMS 0.000033738 Search for a local minimum. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -5.63D-06 DEPred=-5.13D-06 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 2.18D-02 DXNew= 5.0454D-01 6.5423D-02 Trust test= 1.10D+00 RLast= 2.18D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00216 0.00633 0.01304 0.01368 0.01879 Eigenvalues --- 0.02778 0.02905 0.03613 0.04464 0.04662 Eigenvalues --- 0.05106 0.05724 0.05832 0.07888 0.08607 Eigenvalues --- 0.08774 0.09206 0.09456 0.10058 0.11807 Eigenvalues --- 0.12530 0.15999 0.16007 0.19501 0.20634 Eigenvalues --- 0.21914 0.26880 0.28123 0.28786 0.30563 Eigenvalues --- 0.31690 0.32379 0.32475 0.32498 0.32555 Eigenvalues --- 0.32825 0.33065 0.33377 0.35449 0.35512 Eigenvalues --- 0.41478 0.58186 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.53006144D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.12142 -0.11050 -0.01092 Iteration 1 RMS(Cart)= 0.00267986 RMS(Int)= 0.00000408 Iteration 2 RMS(Cart)= 0.00000492 RMS(Int)= 0.00000110 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000110 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04957 0.00003 0.00000 0.00009 0.00009 2.04966 R2 2.83528 -0.00014 0.00009 -0.00032 -0.00023 2.83506 R3 2.52793 -0.00017 0.00003 -0.00033 -0.00030 2.52763 R4 2.09062 -0.00001 -0.00007 -0.00012 -0.00019 2.09043 R5 2.10015 -0.00001 -0.00004 -0.00009 -0.00013 2.10002 R6 2.91207 -0.00006 0.00019 -0.00002 0.00016 2.91224 R7 2.08960 0.00001 0.00006 0.00008 0.00015 2.08974 R8 2.09854 0.00000 0.00000 -0.00001 -0.00001 2.09852 R9 2.83570 -0.00010 0.00004 -0.00042 -0.00038 2.83532 R10 2.90848 0.00000 0.00016 -0.00004 0.00013 2.90861 R11 2.04878 0.00000 0.00002 0.00001 0.00003 2.04881 R12 2.08910 0.00004 -0.00027 -0.00017 -0.00043 2.08867 R13 2.09322 0.00009 -0.00015 0.00011 -0.00004 2.09318 R14 2.91085 0.00000 0.00028 0.00015 0.00044 2.91128 R15 2.09274 0.00003 -0.00016 -0.00009 -0.00025 2.09248 R16 2.08968 0.00009 -0.00005 0.00022 0.00017 2.08985 A1 2.03725 -0.00002 -0.00006 -0.00034 -0.00040 2.03684 A2 2.15035 0.00001 -0.00009 -0.00015 -0.00024 2.15011 A3 2.09553 0.00001 0.00015 0.00049 0.00063 2.09617 A4 1.93612 -0.00001 -0.00009 -0.00039 -0.00048 1.93563 A5 1.89084 -0.00003 -0.00009 -0.00033 -0.00041 1.89043 A6 1.96541 0.00004 0.00005 0.00080 0.00085 1.96626 A7 1.84843 0.00002 -0.00002 0.00019 0.00017 1.84860 A8 1.91088 -0.00003 0.00009 -0.00026 -0.00016 1.91071 A9 1.90821 0.00000 0.00006 -0.00005 0.00001 1.90822 A10 1.85163 0.00001 -0.00006 0.00005 -0.00002 1.85162 A11 1.94110 0.00000 -0.00002 -0.00023 -0.00025 1.94085 A12 1.91597 -0.00003 -0.00003 -0.00036 -0.00039 1.91558 A13 1.90138 0.00000 -0.00001 0.00035 0.00034 1.90172 A14 1.91431 0.00001 0.00005 0.00035 0.00041 1.91471 A15 1.93738 0.00002 0.00007 -0.00014 -0.00007 1.93731 A16 2.08839 0.00001 0.00006 0.00013 0.00018 2.08858 A17 2.15288 -0.00001 -0.00002 -0.00006 -0.00008 2.15280 A18 2.04190 0.00000 -0.00004 -0.00006 -0.00010 2.04181 A19 1.90602 0.00002 0.00002 0.00012 0.00013 1.90616 A20 1.89325 0.00001 -0.00004 -0.00009 -0.00014 1.89311 A21 1.99595 -0.00005 -0.00005 -0.00037 -0.00042 1.99553 A22 1.84910 0.00002 0.00000 0.00065 0.00065 1.84975 A23 1.91432 0.00001 0.00007 -0.00014 -0.00006 1.91426 A24 1.89939 0.00000 0.00000 -0.00008 -0.00008 1.89931 A25 2.00684 -0.00003 0.00009 0.00031 0.00039 2.00724 A26 1.89567 0.00001 -0.00001 0.00012 0.00011 1.89578 A27 1.89834 0.00002 -0.00008 -0.00015 -0.00022 1.89811 A28 1.89532 -0.00001 0.00011 -0.00010 0.00002 1.89533 A29 1.91323 0.00000 0.00002 -0.00027 -0.00024 1.91299 A30 1.84778 0.00001 -0.00015 0.00007 -0.00008 1.84770 D1 0.30240 0.00002 0.00036 0.00286 0.00322 0.30562 D2 -1.71945 0.00001 0.00049 0.00304 0.00353 -1.71592 D3 2.45097 0.00001 0.00044 0.00281 0.00326 2.45422 D4 -2.85033 0.00001 0.00024 0.00227 0.00252 -2.84781 D5 1.41101 0.00001 0.00037 0.00245 0.00283 1.41383 D6 -0.70176 0.00000 0.00033 0.00222 0.00256 -0.69921 D7 -3.13597 -0.00002 -0.00001 -0.00030 -0.00031 -3.13628 D8 0.00051 0.00001 0.00003 0.00055 0.00059 0.00110 D9 0.01751 -0.00001 0.00011 0.00033 0.00044 0.01795 D10 -3.12919 0.00001 0.00015 0.00118 0.00134 -3.12786 D11 0.58543 -0.00002 -0.00062 -0.00497 -0.00559 0.57984 D12 -1.54176 0.00000 -0.00082 -0.00515 -0.00597 -1.54772 D13 2.73807 -0.00003 -0.00059 -0.00521 -0.00581 2.73227 D14 2.74803 -0.00003 -0.00064 -0.00510 -0.00574 2.74229 D15 0.62084 0.00000 -0.00084 -0.00528 -0.00611 0.61472 D16 -1.38251 -0.00003 -0.00061 -0.00534 -0.00596 -1.38847 D17 -1.51739 -0.00001 -0.00058 -0.00505 -0.00563 -1.52301 D18 2.63861 0.00001 -0.00078 -0.00522 -0.00600 2.63261 D19 0.63526 -0.00002 -0.00055 -0.00529 -0.00584 0.62941 D20 2.87544 0.00000 -0.00024 -0.00101 -0.00125 2.87420 D21 -0.26136 -0.00002 -0.00028 -0.00180 -0.00208 -0.26344 D22 -1.37291 0.00000 -0.00033 -0.00087 -0.00120 -1.37412 D23 1.77347 -0.00002 -0.00038 -0.00167 -0.00204 1.77143 D24 0.73677 0.00002 -0.00023 -0.00029 -0.00052 0.73624 D25 -2.40003 0.00000 -0.00028 -0.00109 -0.00136 -2.40139 D26 1.20157 0.00002 -0.00010 -0.00146 -0.00156 1.20001 D27 -0.80612 -0.00001 -0.00009 -0.00224 -0.00233 -0.80845 D28 -2.92936 0.00001 -0.00002 -0.00182 -0.00184 -2.93120 D29 -0.82641 0.00003 -0.00003 -0.00152 -0.00155 -0.82796 D30 -2.83410 -0.00001 -0.00002 -0.00230 -0.00232 -2.83642 D31 1.32585 0.00001 0.00004 -0.00187 -0.00183 1.32402 D32 -2.92845 0.00001 -0.00009 -0.00210 -0.00219 -2.93064 D33 1.34705 -0.00002 -0.00008 -0.00288 -0.00296 1.34408 D34 -0.77620 0.00000 -0.00002 -0.00245 -0.00247 -0.77867 D35 0.13097 0.00002 0.00042 0.00495 0.00537 0.13634 D36 2.25835 0.00001 0.00055 0.00525 0.00580 2.26415 D37 -2.01372 0.00001 0.00044 0.00513 0.00557 -2.00814 D38 2.27875 0.00001 0.00046 0.00473 0.00520 2.28395 D39 -1.87705 0.00000 0.00059 0.00503 0.00562 -1.87143 D40 0.13406 0.00000 0.00049 0.00491 0.00540 0.13946 D41 -1.98889 0.00003 0.00051 0.00539 0.00589 -1.98300 D42 0.13849 0.00003 0.00064 0.00568 0.00632 0.14481 D43 2.14960 0.00003 0.00053 0.00557 0.00610 2.15570 Item Value Threshold Converged? Maximum Force 0.000167 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.010227 0.001800 NO RMS Displacement 0.002680 0.001200 NO Predicted change in Energy=-1.028608D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.662623 1.300298 -0.180002 2 1 0 -1.251321 2.143444 -0.524922 3 6 0 -1.422325 0.098184 0.298029 4 1 0 -2.469490 0.126027 -0.057446 5 1 0 -1.475907 0.137385 1.407326 6 6 0 1.410162 0.088696 0.332274 7 1 0 2.477690 0.126399 0.046172 8 1 0 1.389361 0.075414 1.442490 9 6 0 0.674699 1.302450 -0.154608 10 1 0 1.275510 2.146040 -0.475292 11 6 0 0.770308 -1.200087 -0.214230 12 1 0 1.186962 -2.070140 0.325252 13 1 0 1.075697 -1.322223 -1.271936 14 6 0 -0.767958 -1.228314 -0.134592 15 1 0 -1.167752 -1.512520 -1.127311 16 1 0 -1.088980 -2.026404 0.560399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084633 0.000000 3 C 1.500247 2.211240 0.000000 4 H 2.158402 2.402590 1.106207 0.000000 5 H 2.129180 2.794332 1.111281 1.769998 0.000000 6 C 2.454963 3.469908 2.832709 3.899355 3.080178 7 H 3.360173 4.277866 3.908241 4.948265 4.181362 8 H 2.888506 3.888530 3.035768 4.140423 2.866154 9 C 1.337565 2.134000 2.460213 3.358472 2.902088 10 H 2.135143 2.527319 3.474198 4.275520 3.892202 11 C 2.882081 3.919530 2.599145 3.504205 3.076322 12 H 3.877641 4.941893 3.392749 4.282435 3.624213 13 H 3.330420 4.240742 3.274517 4.017558 3.977384 14 C 2.531213 3.428520 1.541089 2.176099 2.178035 15 H 3.010730 3.706202 2.165818 2.350313 3.039989 16 H 3.434665 4.311834 2.166525 2.630685 2.355628 6 7 8 9 10 6 C 0.000000 7 H 1.105845 0.000000 8 H 1.110491 1.771091 0.000000 9 C 1.500386 2.161986 2.137073 0.000000 10 H 2.214262 2.407511 2.824596 1.084184 0.000000 11 C 1.539169 2.177735 2.180562 2.505072 3.394105 12 H 2.170355 2.562938 2.427465 3.444857 4.292422 13 H 2.162417 2.408630 3.069183 2.880647 3.564185 14 C 2.587795 3.521669 2.973368 2.913147 3.959558 15 H 3.367480 4.165617 3.957808 3.502118 4.447439 16 H 3.281981 4.197634 3.367180 3.834458 4.906400 11 12 13 14 15 11 C 0.000000 12 H 1.105275 0.000000 13 H 1.107665 1.767136 0.000000 14 C 1.540585 2.177576 2.168279 0.000000 15 H 2.165042 2.822331 2.256146 1.107294 0.000000 16 H 2.177109 2.288475 2.922183 1.105900 1.765969 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 -0.489989 1.374391 -0.181041 2 1 0 -0.965707 2.285779 -0.526720 3 6 0 -1.397633 0.279408 0.296381 4 1 0 -2.432280 0.440794 -0.060206 5 1 0 -1.446904 0.325465 1.405614 6 6 0 1.410360 -0.092115 0.333621 7 1 0 2.474242 -0.191286 0.048641 8 1 0 1.386891 -0.102302 1.443817 9 6 0 0.836608 1.205561 -0.154234 10 1 0 1.540668 1.965322 -0.474418 11 6 0 0.611552 -1.288681 -0.213351 12 1 0 0.912999 -2.204703 0.326712 13 1 0 0.899908 -1.449170 -1.270714 14 6 0 -0.917780 -1.119991 -0.135334 15 1 0 -1.349608 -1.351046 -1.128429 16 1 0 -1.338915 -1.870285 0.559446 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6181903 4.5915849 2.5790260 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4613783624 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: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_1\E1_prodOPT2_pm6_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000050 0.000005 0.001837 Ang= 0.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.179757114753E-02 A.U. after 9 cycles NFock= 8 Conv=0.51D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015429 -0.000028712 0.000056165 2 1 -0.000033229 0.000030276 -0.000000034 3 6 0.000142703 -0.000000222 -0.000090534 4 1 -0.000043795 -0.000023971 -0.000055778 5 1 -0.000009998 -0.000007189 0.000029986 6 6 0.000008290 -0.000043880 0.000025157 7 1 -0.000000239 -0.000012896 -0.000000715 8 1 -0.000007238 -0.000008623 -0.000017709 9 6 0.000004812 -0.000025327 -0.000019713 10 1 0.000003916 0.000013908 -0.000003069 11 6 -0.000140862 0.000152330 0.000006640 12 1 0.000025129 -0.000112324 0.000058614 13 1 0.000004840 0.000027813 -0.000092744 14 6 0.000042635 0.000095282 0.000106807 15 1 -0.000000865 -0.000034399 -0.000075608 16 1 0.000019329 -0.000022065 0.000072535 ------------------------------------------------------------------- Cartesian Forces: Max 0.000152330 RMS 0.000055987 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000126502 RMS 0.000030362 Search for a local minimum. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.79D-06 DEPred=-1.03D-06 R= 1.74D+00 TightC=F SS= 1.41D+00 RLast= 2.68D-02 DXNew= 5.0454D-01 8.0377D-02 Trust test= 1.74D+00 RLast= 2.68D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00034 0.00649 0.01300 0.01423 0.01898 Eigenvalues --- 0.02801 0.02901 0.03592 0.04544 0.04848 Eigenvalues --- 0.05069 0.05710 0.05838 0.07955 0.08602 Eigenvalues --- 0.08761 0.09207 0.09627 0.10109 0.11809 Eigenvalues --- 0.12531 0.15990 0.16002 0.19781 0.20641 Eigenvalues --- 0.21874 0.26977 0.28390 0.30547 0.31365 Eigenvalues --- 0.32298 0.32402 0.32448 0.32500 0.32702 Eigenvalues --- 0.32751 0.33054 0.35250 0.35484 0.37533 Eigenvalues --- 0.50026 0.63161 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-3.22602868D-07. DidBck=F Rises=F RFO-DIIS coefs: 3.47099 -2.22860 -0.21146 -0.03093 Iteration 1 RMS(Cart)= 0.01580559 RMS(Int)= 0.00014162 Iteration 2 RMS(Cart)= 0.00017080 RMS(Int)= 0.00003940 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003940 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04966 0.00004 0.00022 0.00041 0.00063 2.05029 R2 2.83506 -0.00005 -0.00037 0.00007 -0.00030 2.83476 R3 2.52763 0.00002 -0.00068 0.00010 -0.00055 2.52708 R4 2.09043 0.00006 -0.00064 0.00019 -0.00045 2.08998 R5 2.10002 0.00003 -0.00042 0.00007 -0.00035 2.09967 R6 2.91224 -0.00009 0.00074 0.00005 0.00075 2.91299 R7 2.08974 0.00000 0.00049 0.00030 0.00080 2.09054 R8 2.09852 -0.00002 -0.00004 -0.00016 -0.00020 2.09832 R9 2.83532 0.00002 -0.00086 -0.00007 -0.00091 2.83441 R10 2.90861 -0.00005 0.00060 -0.00023 0.00039 2.90900 R11 2.04881 0.00001 0.00010 0.00019 0.00029 2.04910 R12 2.08867 0.00013 -0.00168 0.00000 -0.00168 2.08699 R13 2.09318 0.00009 -0.00045 0.00027 -0.00019 2.09300 R14 2.91128 -0.00012 0.00158 -0.00012 0.00143 2.91271 R15 2.09248 0.00008 -0.00100 0.00001 -0.00099 2.09149 R16 2.08985 0.00006 0.00027 0.00042 0.00069 2.09054 A1 2.03684 0.00000 -0.00112 -0.00099 -0.00209 2.03476 A2 2.15011 0.00003 -0.00077 -0.00049 -0.00123 2.14889 A3 2.09617 -0.00003 0.00187 0.00147 0.00328 2.09944 A4 1.93563 0.00000 -0.00138 -0.00064 -0.00198 1.93365 A5 1.89043 -0.00001 -0.00119 -0.00095 -0.00210 1.88833 A6 1.96626 0.00004 0.00218 0.00279 0.00483 1.97109 A7 1.84860 0.00002 0.00037 0.00009 0.00044 1.84904 A8 1.91071 -0.00003 -0.00022 -0.00090 -0.00105 1.90966 A9 1.90822 -0.00002 0.00014 -0.00056 -0.00041 1.90782 A10 1.85162 0.00000 -0.00017 0.00008 -0.00009 1.85153 A11 1.94085 0.00001 -0.00064 0.00008 -0.00054 1.94031 A12 1.91558 0.00000 -0.00103 -0.00037 -0.00139 1.91420 A13 1.90172 0.00001 0.00080 0.00074 0.00155 1.90327 A14 1.91471 -0.00001 0.00110 0.00041 0.00151 1.91622 A15 1.93731 -0.00001 -0.00002 -0.00087 -0.00094 1.93637 A16 2.08858 -0.00001 0.00056 0.00043 0.00096 2.08953 A17 2.15280 0.00000 -0.00024 -0.00028 -0.00050 2.15229 A18 2.04181 0.00001 -0.00031 -0.00016 -0.00045 2.04136 A19 1.90616 0.00000 0.00037 0.00044 0.00085 1.90701 A20 1.89311 0.00000 -0.00042 -0.00027 -0.00064 1.89247 A21 1.99553 0.00002 -0.00113 -0.00052 -0.00179 1.99374 A22 1.84975 0.00002 0.00163 0.00111 0.00272 1.85247 A23 1.91426 -0.00002 -0.00003 -0.00046 -0.00043 1.91382 A24 1.89931 -0.00001 -0.00022 -0.00017 -0.00036 1.89894 A25 2.00724 0.00001 0.00117 0.00116 0.00214 2.00937 A26 1.89578 0.00000 0.00025 0.00030 0.00060 1.89638 A27 1.89811 0.00001 -0.00072 -0.00037 -0.00102 1.89709 A28 1.89533 -0.00002 0.00027 -0.00066 -0.00033 1.89500 A29 1.91299 -0.00002 -0.00057 -0.00065 -0.00117 1.91182 A30 1.84770 0.00002 -0.00052 0.00016 -0.00039 1.84731 D1 0.30562 0.00002 0.00870 0.00811 0.01683 0.32245 D2 -1.71592 0.00000 0.00972 0.00890 0.01861 -1.69731 D3 2.45422 0.00001 0.00897 0.00849 0.01749 2.47171 D4 -2.84781 0.00003 0.00672 0.00708 0.01384 -2.83397 D5 1.41383 0.00002 0.00774 0.00788 0.01562 1.42945 D6 -0.69921 0.00002 0.00699 0.00747 0.01450 -0.68471 D7 -3.13628 0.00000 -0.00076 0.00143 0.00069 -3.13558 D8 0.00110 0.00000 0.00150 0.00055 0.00205 0.00315 D9 0.01795 -0.00001 0.00136 0.00252 0.00389 0.02184 D10 -3.12786 -0.00001 0.00361 0.00164 0.00525 -3.12261 D11 0.57984 -0.00001 -0.01510 -0.01825 -0.03336 0.54648 D12 -1.54772 0.00001 -0.01644 -0.01842 -0.03485 -1.58257 D13 2.73227 -0.00002 -0.01558 -0.01856 -0.03417 2.69810 D14 2.74229 -0.00001 -0.01551 -0.01777 -0.03329 2.70900 D15 0.61472 0.00001 -0.01685 -0.01794 -0.03478 0.57994 D16 -1.38847 -0.00001 -0.01599 -0.01809 -0.03410 -1.42257 D17 -1.52301 -0.00002 -0.01511 -0.01848 -0.03358 -1.55659 D18 2.63261 0.00001 -0.01645 -0.01865 -0.03507 2.59754 D19 0.62941 -0.00002 -0.01560 -0.01879 -0.03439 0.59503 D20 2.87420 -0.00001 -0.00360 -0.00339 -0.00700 2.86720 D21 -0.26344 -0.00001 -0.00571 -0.00256 -0.00827 -0.27171 D22 -1.37412 0.00000 -0.00369 -0.00279 -0.00648 -1.38060 D23 1.77143 0.00000 -0.00580 -0.00197 -0.00776 1.76367 D24 0.73624 -0.00002 -0.00182 -0.00235 -0.00419 0.73206 D25 -2.40139 -0.00001 -0.00393 -0.00153 -0.00546 -2.40685 D26 1.20001 0.00001 -0.00405 -0.00762 -0.01165 1.18835 D27 -0.80845 -0.00001 -0.00595 -0.00903 -0.01498 -0.82343 D28 -2.93120 -0.00001 -0.00460 -0.00826 -0.01285 -2.94405 D29 -0.82796 0.00001 -0.00389 -0.00774 -0.01162 -0.83958 D30 -2.83642 -0.00001 -0.00579 -0.00915 -0.01495 -2.85137 D31 1.32402 -0.00001 -0.00444 -0.00838 -0.01281 1.31120 D32 -2.93064 0.00001 -0.00559 -0.00837 -0.01394 -2.94458 D33 1.34408 -0.00001 -0.00750 -0.00978 -0.01727 1.32682 D34 -0.77867 -0.00001 -0.00615 -0.00901 -0.01513 -0.79380 D35 0.13634 0.00003 0.01414 0.01870 0.03285 0.16919 D36 2.26415 0.00002 0.01547 0.01939 0.03484 2.29899 D37 -2.00814 0.00002 0.01469 0.01886 0.03357 -1.97458 D38 2.28395 0.00002 0.01380 0.01855 0.03234 2.31629 D39 -1.87143 0.00002 0.01512 0.01923 0.03433 -1.83710 D40 0.13946 0.00001 0.01435 0.01870 0.03306 0.17252 D41 -1.98300 0.00002 0.01561 0.01953 0.03515 -1.94785 D42 0.14481 0.00002 0.01693 0.02021 0.03714 0.18195 D43 2.15570 0.00001 0.01616 0.01968 0.03587 2.19157 Item Value Threshold Converged? Maximum Force 0.000127 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.060207 0.001800 NO RMS Displacement 0.015798 0.001200 NO Predicted change in Energy=-5.183751D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.659574 1.300747 -0.179904 2 1 0 -1.245715 2.147129 -0.522286 3 6 0 -1.425740 0.099350 0.289029 4 1 0 -2.466041 0.126474 -0.085407 5 1 0 -1.498815 0.145169 1.396775 6 6 0 1.411536 0.086512 0.332953 7 1 0 2.479096 0.124529 0.045386 8 1 0 1.392445 0.067034 1.443002 9 6 0 0.677319 1.302780 -0.148018 10 1 0 1.279207 2.149619 -0.458478 11 6 0 0.770721 -1.198421 -0.222002 12 1 0 1.195479 -2.072987 0.301817 13 1 0 1.062866 -1.304484 -1.285066 14 6 0 -0.767121 -1.231823 -0.123739 15 1 0 -1.176471 -1.540119 -1.104719 16 1 0 -1.075158 -2.016862 0.592259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084964 0.000000 3 C 1.500088 2.209987 0.000000 4 H 2.156657 2.400647 1.105968 0.000000 5 H 2.127347 2.784726 1.111098 1.769954 0.000000 6 C 2.454972 3.469663 2.837645 3.900285 3.099242 7 H 3.359389 4.276375 3.912511 4.946867 4.201245 8 H 2.892517 3.892176 3.045466 4.150600 2.892686 9 C 1.337274 2.133321 2.462135 3.356833 2.908953 10 H 2.134727 2.525729 3.475501 4.273076 3.895792 11 C 2.879819 3.917766 2.601884 3.500090 3.094587 12 H 3.880123 4.944486 3.404408 4.288857 3.657645 13 H 3.312916 4.221967 3.262159 3.992494 3.981956 14 C 2.535475 3.435871 1.541486 2.175493 2.177946 15 H 3.031994 3.733607 2.166225 2.340838 3.033410 16 H 3.431542 4.313945 2.166382 2.643422 2.345445 6 7 8 9 10 6 C 0.000000 7 H 1.106266 0.000000 8 H 1.110383 1.771283 0.000000 9 C 1.499906 2.161501 2.137713 0.000000 10 H 2.213659 2.407198 2.822341 1.084339 0.000000 11 C 1.539374 2.177209 2.181778 2.504038 3.394680 12 H 2.170504 2.557832 2.433267 3.444799 4.291323 13 H 2.162043 2.412030 3.071162 2.870427 3.558212 14 C 2.587107 3.522246 2.967395 2.917398 3.966568 15 H 3.377960 4.178154 3.958934 3.526173 4.479079 16 H 3.267273 4.185373 3.339978 3.826122 4.899658 11 12 13 14 15 11 C 0.000000 12 H 1.104387 0.000000 13 H 1.107567 1.768158 0.000000 14 C 1.541340 2.177258 2.168597 0.000000 15 H 2.165065 2.808636 2.258911 1.106768 0.000000 16 H 2.177185 2.289825 2.933084 1.106267 1.765583 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 -0.456542 1.385212 -0.181722 2 1 0 -0.908841 2.309650 -0.525216 3 6 0 -1.394586 0.312796 0.287598 4 1 0 -2.418809 0.495366 -0.087637 5 1 0 -1.460645 0.370060 1.395252 6 6 0 1.408616 -0.125571 0.333651 7 1 0 2.469972 -0.248424 0.046851 8 1 0 1.386132 -0.140963 1.443700 9 6 0 0.865501 1.186659 -0.148839 10 1 0 1.587831 1.933322 -0.459526 11 6 0 0.582602 -1.300307 -0.220757 12 1 0 0.871004 -2.228232 0.304077 13 1 0 0.856183 -1.449961 -1.283518 14 6 0 -0.942903 -1.102500 -0.123616 15 1 0 -1.393270 -1.346770 -1.104655 16 1 0 -1.365686 -1.831788 0.592778 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6188579 4.5871081 2.5748454 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4363921553 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: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_1\E1_prodOPT2_pm6_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999936 0.000169 0.000016 0.011341 Ang= 1.30 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.180507329733E-02 A.U. after 10 cycles NFock= 9 Conv=0.97D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000289924 0.000107118 -0.000005880 2 1 0.000000471 0.000000037 -0.000012352 3 6 0.000462979 -0.000132449 -0.000269550 4 1 -0.000248631 -0.000055781 -0.000056740 5 1 -0.000044774 -0.000054283 0.000156653 6 6 0.000379525 -0.000461291 -0.000086079 7 1 -0.000099971 0.000018215 0.000100411 8 1 -0.000097714 -0.000036984 -0.000065118 9 6 0.000134885 0.000120308 0.000078968 10 1 -0.000013778 -0.000030179 -0.000093100 11 6 -0.000913167 0.000908346 0.000043365 12 1 0.000188307 -0.000417730 0.000115837 13 1 0.000060318 -0.000064254 -0.000097447 14 6 0.000447309 0.000086654 0.000456306 15 1 -0.000030125 -0.000076333 -0.000259724 16 1 0.000064290 0.000088608 -0.000005550 ------------------------------------------------------------------- Cartesian Forces: Max 0.000913167 RMS 0.000264177 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000583723 RMS 0.000115327 Search for a local minimum. Step number 5 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -7.50D-06 DEPred=-5.18D-06 R= 1.45D+00 TightC=F SS= 1.41D+00 RLast= 1.58D-01 DXNew= 5.0454D-01 4.7345D-01 Trust test= 1.45D+00 RLast= 1.58D-01 DXMaxT set to 4.73D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00010 0.00715 0.01301 0.01448 0.01916 Eigenvalues --- 0.02808 0.02910 0.03590 0.04562 0.04968 Eigenvalues --- 0.05222 0.05763 0.05850 0.08039 0.08588 Eigenvalues --- 0.08759 0.09207 0.09642 0.10093 0.11818 Eigenvalues --- 0.12542 0.15985 0.16007 0.19930 0.20667 Eigenvalues --- 0.21876 0.27004 0.28381 0.30563 0.31944 Eigenvalues --- 0.32062 0.32387 0.32497 0.32527 0.32636 Eigenvalues --- 0.32792 0.33166 0.35434 0.35550 0.38331 Eigenvalues --- 0.57851 0.85560 Eigenvalue 1 is 9.64D-05 Eigenvector: D42 D43 D41 D36 D18 1 0.23483 0.22782 0.22332 0.22250 -0.22009 D39 D12 D15 D19 D37 1 0.22003 -0.21910 -0.21725 -0.21614 0.21549 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-1.54967794D-06. DidBck=T Rises=F RFO-DIIS coefs: -0.75787 8.14942 -5.82533 -0.49053 -0.07570 Iteration 1 RMS(Cart)= 0.00263343 RMS(Int)= 0.00002769 Iteration 2 RMS(Cart)= 0.00000442 RMS(Int)= 0.00002745 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002745 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05029 0.00000 -0.00053 0.00081 0.00027 2.05056 R2 2.83476 0.00001 -0.00048 0.00035 -0.00013 2.83463 R3 2.52708 0.00023 -0.00081 0.00048 -0.00030 2.52678 R4 2.08998 0.00025 -0.00083 0.00028 -0.00055 2.08943 R5 2.09967 0.00016 -0.00045 0.00006 -0.00039 2.09928 R6 2.91299 -0.00025 0.00049 -0.00017 0.00029 2.91328 R7 2.09054 -0.00012 -0.00016 0.00067 0.00051 2.09105 R8 2.09832 -0.00006 0.00025 -0.00024 0.00001 2.09833 R9 2.83441 0.00018 -0.00067 0.00013 -0.00051 2.83390 R10 2.90900 -0.00028 0.00079 -0.00017 0.00063 2.90963 R11 2.04910 0.00000 -0.00026 0.00042 0.00016 2.04926 R12 2.08699 0.00046 -0.00127 0.00001 -0.00126 2.08573 R13 2.09300 0.00012 -0.00078 0.00057 -0.00021 2.09279 R14 2.91271 -0.00058 0.00142 -0.00018 0.00121 2.91392 R15 2.09149 0.00026 -0.00078 0.00001 -0.00077 2.09072 R16 2.09054 -0.00008 -0.00050 0.00091 0.00041 2.09095 A1 2.03476 0.00007 0.00079 -0.00147 -0.00066 2.03410 A2 2.14889 0.00006 0.00021 -0.00055 -0.00031 2.14857 A3 2.09944 -0.00012 -0.00100 0.00201 0.00096 2.10040 A4 1.93365 0.00002 -0.00005 -0.00067 -0.00069 1.93296 A5 1.88833 0.00006 0.00066 -0.00118 -0.00050 1.88784 A6 1.97109 0.00002 -0.00288 0.00377 0.00079 1.97188 A7 1.84904 -0.00001 0.00019 0.00040 0.00058 1.84961 A8 1.90966 -0.00003 0.00124 -0.00163 -0.00034 1.90932 A9 1.90782 -0.00006 0.00104 -0.00090 0.00016 1.90798 A10 1.85153 0.00000 -0.00024 0.00000 -0.00025 1.85128 A11 1.94031 0.00002 -0.00071 0.00024 -0.00045 1.93986 A12 1.91420 0.00010 -0.00021 -0.00110 -0.00130 1.91290 A13 1.90327 0.00005 -0.00063 0.00116 0.00053 1.90379 A14 1.91622 -0.00006 0.00015 0.00044 0.00060 1.91682 A15 1.93637 -0.00010 0.00156 -0.00069 0.00084 1.93722 A16 2.08953 -0.00005 -0.00026 0.00070 0.00041 2.08994 A17 2.15229 0.00001 0.00026 -0.00040 -0.00013 2.15216 A18 2.04136 0.00004 0.00001 -0.00030 -0.00028 2.04108 A19 1.90701 -0.00005 -0.00054 0.00065 0.00013 1.90714 A20 1.89247 -0.00002 0.00007 -0.00051 -0.00041 1.89205 A21 1.99374 0.00019 0.00026 -0.00066 -0.00049 1.99325 A22 1.85247 -0.00002 -0.00057 0.00230 0.00172 1.85419 A23 1.91382 -0.00009 0.00066 -0.00088 -0.00019 1.91364 A24 1.89894 -0.00002 0.00007 -0.00068 -0.00060 1.89834 A25 2.00937 0.00007 -0.00076 0.00160 0.00070 2.01007 A26 1.89638 -0.00002 -0.00041 0.00050 0.00013 1.89651 A27 1.89709 0.00001 -0.00002 -0.00033 -0.00031 1.89678 A28 1.89500 -0.00005 0.00122 -0.00116 0.00010 1.89510 A29 1.91182 -0.00005 0.00055 -0.00114 -0.00054 1.91128 A30 1.84731 0.00004 -0.00057 0.00046 -0.00013 1.84718 D1 0.32245 0.00001 -0.00725 0.01153 0.00430 0.32675 D2 -1.69731 -0.00002 -0.00782 0.01210 0.00427 -1.69304 D3 2.47171 0.00001 -0.00775 0.01164 0.00391 2.47562 D4 -2.83397 0.00006 -0.00706 0.01083 0.00379 -2.83018 D5 1.42945 0.00002 -0.00763 0.01140 0.00376 1.43322 D6 -0.68471 0.00005 -0.00756 0.01094 0.00340 -0.68131 D7 -3.13558 0.00004 -0.00317 0.00260 -0.00055 -3.13614 D8 0.00315 -0.00002 0.00024 0.00105 0.00130 0.00445 D9 0.02184 -0.00001 -0.00337 0.00335 -0.00001 0.02183 D10 -3.12261 -0.00007 0.00004 0.00180 0.00184 -3.12077 D11 0.54648 0.00002 0.01988 -0.02470 -0.00483 0.54166 D12 -1.58257 0.00005 0.01914 -0.02468 -0.00554 -1.58811 D13 2.69810 0.00000 0.02005 -0.02532 -0.00528 2.69282 D14 2.70900 0.00004 0.01871 -0.02412 -0.00542 2.70358 D15 0.57994 0.00006 0.01797 -0.02410 -0.00613 0.57382 D16 -1.42257 0.00002 0.01888 -0.02474 -0.00587 -1.42844 D17 -1.55659 -0.00002 0.02021 -0.02505 -0.00483 -1.56142 D18 2.59754 0.00000 0.01947 -0.02503 -0.00554 2.59200 D19 0.59503 -0.00004 0.02038 -0.02566 -0.00529 0.58974 D20 2.86720 -0.00002 0.00310 -0.00615 -0.00305 2.86415 D21 -0.27171 0.00004 -0.00009 -0.00470 -0.00478 -0.27650 D22 -1.38060 0.00002 0.00202 -0.00531 -0.00329 -1.38389 D23 1.76367 0.00007 -0.00118 -0.00385 -0.00503 1.75865 D24 0.73206 -0.00009 0.00277 -0.00444 -0.00167 0.73039 D25 -2.40685 -0.00003 -0.00042 -0.00298 -0.00340 -2.41026 D26 1.18835 -0.00004 0.01007 -0.00829 0.00178 1.19014 D27 -0.82343 0.00002 0.01099 -0.01109 -0.00010 -0.82353 D28 -2.94405 -0.00006 0.01069 -0.00941 0.00129 -2.94275 D29 -0.83958 -0.00006 0.01039 -0.00791 0.00249 -0.83709 D30 -2.85137 0.00000 0.01131 -0.01071 0.00060 -2.85076 D31 1.31120 -0.00008 0.01102 -0.00903 0.00200 1.31320 D32 -2.94458 -0.00001 0.01008 -0.00921 0.00089 -2.94369 D33 1.32682 0.00005 0.01100 -0.01200 -0.00099 1.32582 D34 -0.79380 -0.00004 0.01071 -0.01032 0.00040 -0.79340 D35 0.16919 0.00008 -0.02137 0.02407 0.00271 0.17190 D36 2.29899 0.00007 -0.02150 0.02495 0.00343 2.30243 D37 -1.97458 0.00006 -0.02122 0.02425 0.00304 -1.97154 D38 2.31629 0.00007 -0.02139 0.02378 0.00239 2.31867 D39 -1.83710 0.00006 -0.02152 0.02465 0.00312 -1.83398 D40 0.17252 0.00005 -0.02124 0.02395 0.00272 0.17524 D41 -1.94785 -0.00001 -0.02167 0.02566 0.00401 -1.94384 D42 0.18195 -0.00002 -0.02181 0.02654 0.00473 0.18668 D43 2.19157 -0.00003 -0.02152 0.02584 0.00434 2.19590 Item Value Threshold Converged? Maximum Force 0.000584 0.000450 NO RMS Force 0.000115 0.000300 YES Maximum Displacement 0.011030 0.001800 NO RMS Displacement 0.002633 0.001200 NO Predicted change in Energy=-8.933757D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.659248 1.300864 -0.179164 2 1 0 -1.245125 2.148222 -0.520038 3 6 0 -1.426709 0.099423 0.287312 4 1 0 -2.465204 0.126722 -0.091244 5 1 0 -1.503587 0.146043 1.394557 6 6 0 1.412001 0.086423 0.332252 7 1 0 2.479102 0.124321 0.041937 8 1 0 1.395979 0.066518 1.442347 9 6 0 0.677475 1.302905 -0.146860 10 1 0 1.279314 2.150990 -0.454292 11 6 0 0.771141 -1.199023 -0.222390 12 1 0 1.195983 -2.072974 0.300980 13 1 0 1.061495 -1.303726 -1.285963 14 6 0 -0.767240 -1.232414 -0.122522 15 1 0 -1.177402 -1.543996 -1.101665 16 1 0 -1.073940 -2.015648 0.596355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085110 0.000000 3 C 1.500019 2.209607 0.000000 4 H 2.155880 2.399775 1.105676 0.000000 5 H 2.126763 2.782301 1.110889 1.769939 0.000000 6 C 2.454890 3.469544 2.839095 3.900473 3.103658 7 H 3.358925 4.275729 3.913590 4.946099 4.206169 8 H 2.894282 3.893569 3.050043 4.155029 2.901050 9 C 1.337115 2.133123 2.462614 3.356030 2.910555 10 H 2.134580 2.525297 3.475840 4.272105 3.896485 11 C 2.880506 3.918925 2.603134 3.499819 3.098081 12 H 3.880103 4.944853 3.405585 4.289148 3.661642 13 H 3.312076 4.221740 3.261163 3.988877 3.983298 14 C 2.536212 3.437309 1.541640 2.175157 2.178045 15 H 3.035247 3.738362 2.166158 2.338949 3.032120 16 H 3.431130 4.314331 2.166444 2.645403 2.344063 6 7 8 9 10 6 C 0.000000 7 H 1.106537 0.000000 8 H 1.110389 1.771339 0.000000 9 C 1.499635 2.161149 2.137869 0.000000 10 H 2.213300 2.406891 2.820616 1.084422 0.000000 11 C 1.539708 2.176749 2.182514 2.504820 3.396264 12 H 2.170400 2.557654 2.433134 3.444702 4.291765 13 H 2.161941 2.410860 3.071340 2.870463 3.560083 14 C 2.587517 3.522288 2.969101 2.918158 3.968108 15 H 3.379259 4.178651 3.960814 3.529458 4.484136 16 H 3.266245 4.184609 3.339405 3.825261 4.899239 11 12 13 14 15 11 C 0.000000 12 H 1.103719 0.000000 13 H 1.107454 1.768676 0.000000 14 C 1.541982 2.177186 2.168629 0.000000 15 H 2.165399 2.807167 2.259282 1.106362 0.000000 16 H 2.177509 2.289778 2.934286 1.106483 1.765342 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 -0.455493 1.385586 -0.181318 2 1 0 -0.906929 2.311106 -0.523490 3 6 0 -1.395345 0.313945 0.285928 4 1 0 -2.417699 0.496864 -0.093352 5 1 0 -1.464882 0.372891 1.393071 6 6 0 1.409019 -0.126293 0.332785 7 1 0 2.469805 -0.249841 0.043145 8 1 0 1.389627 -0.142273 1.442890 9 6 0 0.866281 1.186365 -0.148120 10 1 0 1.589112 1.933803 -0.456055 11 6 0 0.582188 -1.301227 -0.220912 12 1 0 0.870329 -2.228577 0.303677 13 1 0 0.853999 -1.449688 -1.284177 14 6 0 -0.943731 -1.102481 -0.122039 15 1 0 -1.395642 -1.349884 -1.101123 16 1 0 -1.365230 -1.829771 0.597469 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6178238 4.5859656 2.5731124 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4250527643 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: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_1\E1_prodOPT2_pm6_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000096 -0.000025 0.000278 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.180041170927E-02 A.U. after 9 cycles NFock= 8 Conv=0.42D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000453846 0.000198997 -0.000073863 2 1 0.000025547 -0.000020585 -0.000013212 3 6 0.000707523 -0.000221933 -0.000382176 4 1 -0.000422179 -0.000074791 -0.000068960 5 1 -0.000069208 -0.000084193 0.000255344 6 6 0.000620144 -0.000758613 -0.000183892 7 1 -0.000157196 0.000045500 0.000162086 8 1 -0.000162151 -0.000051431 -0.000113944 9 6 0.000213284 0.000191228 0.000178233 10 1 -0.000026508 -0.000057790 -0.000149169 11 6 -0.001468158 0.001480275 0.000072472 12 1 0.000310803 -0.000641341 0.000183306 13 1 0.000104851 -0.000133956 -0.000107404 14 6 0.000734112 0.000078222 0.000721316 15 1 -0.000056109 -0.000109031 -0.000415358 16 1 0.000099089 0.000159441 -0.000064781 ------------------------------------------------------------------- Cartesian Forces: Max 0.001480275 RMS 0.000424978 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000911676 RMS 0.000181518 Search for a local minimum. Step number 6 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= 4.66D-06 DEPred=-8.93D-06 R=-5.22D-01 Trust test=-5.22D-01 RLast= 2.43D-02 DXMaxT set to 2.37D-01 ITU= -1 1 1 1 1 0 Eigenvalues --- 0.00016 0.00475 0.01288 0.01384 0.01883 Eigenvalues --- 0.02799 0.02897 0.03561 0.04457 0.04572 Eigenvalues --- 0.04998 0.05627 0.05843 0.07837 0.08584 Eigenvalues --- 0.08761 0.09199 0.09577 0.10087 0.11821 Eigenvalues --- 0.12532 0.15979 0.15995 0.19533 0.20626 Eigenvalues --- 0.21853 0.27031 0.28225 0.28952 0.30958 Eigenvalues --- 0.32064 0.32380 0.32435 0.32526 0.32628 Eigenvalues --- 0.32825 0.32998 0.34469 0.35460 0.36100 Eigenvalues --- 0.41960 0.61143 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-6.44366791D-06. DidBck=T Rises=F RFO-DIIS coefs: -1.73052 0.00000 11.18240 -7.95472 -0.49716 Iteration 1 RMS(Cart)= 0.00394475 RMS(Int)= 0.00001183 Iteration 2 RMS(Cart)= 0.00001099 RMS(Int)= 0.00000632 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000632 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05056 -0.00003 -0.00168 0.00139 -0.00029 2.05027 R2 2.83463 0.00006 -0.00039 0.00027 -0.00012 2.83451 R3 2.52678 0.00035 -0.00005 0.00055 0.00051 2.52730 R4 2.08943 0.00042 0.00091 0.00054 0.00145 2.09088 R5 2.09928 0.00026 0.00081 0.00020 0.00101 2.10028 R6 2.91328 -0.00036 -0.00055 -0.00005 -0.00060 2.91268 R7 2.09105 -0.00019 -0.00211 0.00099 -0.00112 2.08993 R8 2.09833 -0.00011 0.00048 -0.00043 0.00005 2.09839 R9 2.83390 0.00026 0.00090 0.00004 0.00095 2.83485 R10 2.90963 -0.00047 -0.00090 -0.00049 -0.00140 2.90823 R11 2.04926 -0.00002 -0.00094 0.00065 -0.00029 2.04897 R12 2.08573 0.00071 0.00364 0.00021 0.00385 2.08957 R13 2.09279 0.00014 0.00040 0.00111 0.00151 2.09430 R14 2.91392 -0.00091 -0.00203 -0.00034 -0.00237 2.91155 R15 2.09072 0.00042 0.00227 0.00014 0.00241 2.09313 R16 2.09095 -0.00018 -0.00162 0.00161 -0.00001 2.09094 A1 2.03410 0.00011 0.00382 -0.00300 0.00082 2.03492 A2 2.14857 0.00008 0.00189 -0.00129 0.00059 2.14917 A3 2.10040 -0.00019 -0.00566 0.00426 -0.00140 2.09900 A4 1.93296 0.00003 0.00284 -0.00171 0.00113 1.93409 A5 1.88784 0.00010 0.00322 -0.00276 0.00046 1.88830 A6 1.97188 0.00001 -0.00795 0.00821 0.00025 1.97212 A7 1.84961 -0.00003 -0.00148 0.00042 -0.00107 1.84855 A8 1.90932 -0.00002 0.00279 -0.00287 -0.00007 1.90924 A9 1.90798 -0.00009 0.00098 -0.00178 -0.00081 1.90717 A10 1.85128 -0.00001 0.00053 0.00020 0.00073 1.85201 A11 1.93986 0.00002 0.00045 0.00036 0.00081 1.94067 A12 1.91290 0.00018 0.00395 -0.00145 0.00251 1.91541 A13 1.90379 0.00007 -0.00283 0.00248 -0.00034 1.90345 A14 1.91682 -0.00009 -0.00208 0.00127 -0.00081 1.91601 A15 1.93722 -0.00016 -0.00009 -0.00267 -0.00277 1.93444 A16 2.08994 -0.00006 -0.00191 0.00121 -0.00070 2.08924 A17 2.15216 0.00001 0.00089 -0.00078 0.00010 2.15227 A18 2.04108 0.00006 0.00104 -0.00044 0.00059 2.04167 A19 1.90714 -0.00010 -0.00151 0.00159 0.00010 1.90724 A20 1.89205 -0.00003 0.00152 -0.00082 0.00070 1.89276 A21 1.99325 0.00032 0.00241 -0.00212 0.00026 1.99351 A22 1.85419 -0.00004 -0.00664 0.00378 -0.00286 1.85134 A23 1.91364 -0.00014 0.00152 -0.00133 0.00019 1.91383 A24 1.89834 -0.00004 0.00203 -0.00067 0.00137 1.89971 A25 2.01007 0.00011 -0.00416 0.00296 -0.00123 2.00884 A26 1.89651 -0.00003 -0.00112 0.00108 -0.00003 1.89648 A27 1.89678 0.00001 0.00144 -0.00089 0.00056 1.89733 A28 1.89510 -0.00007 0.00125 -0.00201 -0.00075 1.89434 A29 1.91128 -0.00008 0.00274 -0.00192 0.00083 1.91211 A30 1.84718 0.00005 0.00015 0.00064 0.00078 1.84796 D1 0.32675 0.00001 -0.02920 0.02479 -0.00441 0.32234 D2 -1.69304 -0.00003 -0.03082 0.02681 -0.00401 -1.69705 D3 2.47562 0.00001 -0.02920 0.02573 -0.00347 2.47214 D4 -2.83018 0.00007 -0.02595 0.02250 -0.00344 -2.83362 D5 1.43322 0.00003 -0.02757 0.02452 -0.00305 1.43017 D6 -0.68131 0.00007 -0.02596 0.02344 -0.00251 -0.68382 D7 -3.13614 0.00006 -0.00315 0.00484 0.00170 -3.13444 D8 0.00445 -0.00004 -0.00395 0.00208 -0.00188 0.00257 D9 0.02183 0.00000 -0.00663 0.00730 0.00067 0.02250 D10 -3.12077 -0.00010 -0.00744 0.00453 -0.00291 -3.12367 D11 0.54166 0.00004 0.05470 -0.05581 -0.00112 0.54054 D12 -1.58811 0.00007 0.05681 -0.05607 0.00074 -1.58737 D13 2.69282 0.00002 0.05647 -0.05693 -0.00046 2.69236 D14 2.70358 0.00007 0.05482 -0.05436 0.00047 2.70405 D15 0.57382 0.00010 0.05693 -0.05461 0.00232 0.57614 D16 -1.42844 0.00005 0.05659 -0.05547 0.00112 -1.42732 D17 -1.56142 -0.00003 0.05515 -0.05645 -0.00130 -1.56272 D18 2.59200 0.00000 0.05726 -0.05671 0.00055 2.59255 D19 0.58974 -0.00005 0.05692 -0.05757 -0.00065 0.58909 D20 2.86415 -0.00002 0.01619 -0.01074 0.00544 2.86959 D21 -0.27650 0.00007 0.01694 -0.00815 0.00879 -0.26771 D22 -1.38389 0.00002 0.01538 -0.00878 0.00659 -1.37730 D23 1.75865 0.00012 0.01614 -0.00619 0.00995 1.76859 D24 0.73039 -0.00015 0.01088 -0.00727 0.00360 0.73399 D25 -2.41026 -0.00005 0.01164 -0.00468 0.00695 -2.40330 D26 1.19014 -0.00006 0.01343 -0.02259 -0.00916 1.18097 D27 -0.82353 0.00005 0.02128 -0.02749 -0.00621 -0.82974 D28 -2.94275 -0.00009 0.01597 -0.02462 -0.00865 -2.95140 D29 -0.83709 -0.00010 0.01170 -0.02273 -0.01103 -0.84812 D30 -2.85076 0.00001 0.01955 -0.02762 -0.00807 -2.85884 D31 1.31320 -0.00013 0.01424 -0.02476 -0.01052 1.30269 D32 -2.94369 -0.00002 0.01667 -0.02494 -0.00828 -2.95197 D33 1.32582 0.00009 0.02452 -0.02984 -0.00533 1.32050 D34 -0.79340 -0.00005 0.01921 -0.02698 -0.00777 -0.80117 D35 0.17190 0.00011 -0.05013 0.05678 0.00665 0.17855 D36 2.30243 0.00009 -0.05351 0.05870 0.00519 2.30761 D37 -1.97154 0.00008 -0.05118 0.05733 0.00615 -1.96539 D38 2.31867 0.00010 -0.04921 0.05633 0.00711 2.32579 D39 -1.83398 0.00009 -0.05260 0.05825 0.00565 -1.82833 D40 0.17524 0.00008 -0.05026 0.05687 0.00661 0.18185 D41 -1.94384 -0.00004 -0.05517 0.05974 0.00457 -1.93928 D42 0.18668 -0.00005 -0.05856 0.06166 0.00310 0.18979 D43 2.19590 -0.00007 -0.05622 0.06029 0.00407 2.19997 Item Value Threshold Converged? Maximum Force 0.000912 0.000450 NO RMS Force 0.000182 0.000300 YES Maximum Displacement 0.016704 0.001800 NO RMS Displacement 0.003947 0.001200 NO Predicted change in Energy=-1.029798D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.658878 1.300906 -0.180872 2 1 0 -1.244632 2.146875 -0.524902 3 6 0 -1.425282 0.099856 0.288138 4 1 0 -2.465652 0.125975 -0.087587 5 1 0 -1.500117 0.146913 1.396038 6 6 0 1.411164 0.085782 0.334617 7 1 0 2.479381 0.124002 0.050777 8 1 0 1.387811 0.064388 1.444583 9 6 0 0.678090 1.302599 -0.147429 10 1 0 1.280530 2.148663 -0.458688 11 6 0 0.770187 -1.196743 -0.224577 12 1 0 1.198177 -2.074697 0.293801 13 1 0 1.059743 -1.297920 -1.289541 14 6 0 -0.766655 -1.232198 -0.121155 15 1 0 -1.178403 -1.544868 -1.100726 16 1 0 -1.071430 -2.014886 0.599124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084955 0.000000 3 C 1.499956 2.209967 0.000000 4 H 2.157220 2.401285 1.106445 0.000000 5 H 2.127447 2.784804 1.111422 1.770265 0.000000 6 C 2.455062 3.469890 2.836861 3.899945 3.099340 7 H 3.359677 4.276879 3.911945 4.946968 4.200792 8 H 2.891370 3.891707 3.041729 4.147350 2.889515 9 C 1.337387 2.133577 2.461805 3.357251 2.909035 10 H 2.134754 2.526031 3.475166 4.273507 3.896025 11 C 2.877914 3.915287 2.600794 3.498428 3.096140 12 H 3.881838 4.945631 3.407529 4.290927 3.664870 13 H 3.307069 4.214432 3.258558 3.987553 3.981553 14 C 2.536099 3.436511 1.541323 2.175396 2.177564 15 H 3.035534 3.736967 2.166797 2.339909 3.033060 16 H 3.431191 4.314358 2.166577 2.645507 2.343548 6 7 8 9 10 6 C 0.000000 7 H 1.105945 0.000000 8 H 1.110418 1.771376 0.000000 9 C 1.500137 2.161718 2.138077 0.000000 10 H 2.214018 2.407498 2.824562 1.084270 0.000000 11 C 1.538967 2.177506 2.181286 2.502228 3.392197 12 H 2.171335 2.556330 2.436380 3.445476 4.290663 13 H 2.162410 2.415303 3.072287 2.865795 3.552183 14 C 2.586058 3.522157 2.962161 2.917734 3.966751 15 H 3.380102 4.182161 3.956484 3.530356 4.483385 16 H 3.262827 4.181362 3.329572 3.824116 4.897532 11 12 13 14 15 11 C 0.000000 12 H 1.105755 0.000000 13 H 1.108255 1.769044 0.000000 14 C 1.540726 2.177742 2.169142 0.000000 15 H 2.164678 2.805987 2.259631 1.107637 0.000000 16 H 2.177015 2.290834 2.936494 1.106476 1.766876 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 -0.446655 1.388262 -0.182398 2 1 0 -0.892389 2.315343 -0.527318 3 6 0 -1.392096 0.322459 0.286721 4 1 0 -2.415283 0.511038 -0.089770 5 1 0 -1.459327 0.381391 1.394541 6 6 0 1.407072 -0.135896 0.335259 7 1 0 2.468259 -0.265730 0.052170 8 1 0 1.379959 -0.152635 1.445219 9 6 0 0.874039 1.180447 -0.147988 10 1 0 1.601815 1.921447 -0.459279 11 6 0 0.573386 -1.302500 -0.223690 12 1 0 0.858183 -2.236334 0.295482 13 1 0 0.844178 -1.448503 -1.288389 14 6 0 -0.950089 -1.096617 -0.121359 15 1 0 -1.405133 -1.341547 -1.101056 16 1 0 -1.374202 -1.821401 0.599131 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6206852 4.5873432 2.5762274 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4426444903 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: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_1\E1_prodOPT2_pm6_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.000210 0.000061 0.003142 Ang= -0.36 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.181097515730E-02 A.U. after 9 cycles NFock= 8 Conv=0.73D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000143680 0.000055483 -0.000033565 2 1 0.000017761 0.000001998 0.000011044 3 6 0.000026448 -0.000166930 -0.000095508 4 1 -0.000027102 0.000000772 -0.000001026 5 1 -0.000042659 -0.000014402 0.000026233 6 6 0.000153374 -0.000246490 -0.000020888 7 1 -0.000004590 -0.000002966 0.000060106 8 1 -0.000045695 -0.000010284 -0.000072157 9 6 0.000091760 0.000137194 0.000045507 10 1 0.000006113 -0.000009857 -0.000048994 11 6 -0.000270078 0.000083430 -0.000024581 12 1 -0.000058765 0.000095007 -0.000161881 13 1 -0.000051637 0.000001273 0.000211283 14 6 0.000234132 -0.000086938 0.000078035 15 1 0.000048890 -0.000008356 0.000140949 16 1 0.000065727 0.000171067 -0.000114557 ------------------------------------------------------------------- Cartesian Forces: Max 0.000270078 RMS 0.000101862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000332089 RMS 0.000066820 Search for a local minimum. Step number 7 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -1.06D-05 DEPred=-1.03D-05 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 3.77D-02 DXNew= 3.9813D-01 1.1307D-01 Trust test= 1.03D+00 RLast= 3.77D-02 DXMaxT set to 2.37D-01 ITU= 1 -1 1 1 1 1 0 Eigenvalues --- -0.08861 0.00003 0.00546 0.01287 0.01454 Eigenvalues --- 0.01985 0.02818 0.02903 0.03574 0.04512 Eigenvalues --- 0.04923 0.05574 0.05841 0.06990 0.07831 Eigenvalues --- 0.08590 0.08966 0.09184 0.09917 0.10311 Eigenvalues --- 0.11817 0.12573 0.15993 0.16087 0.19625 Eigenvalues --- 0.20610 0.22159 0.27074 0.28194 0.29784 Eigenvalues --- 0.31140 0.31976 0.32381 0.32499 0.32531 Eigenvalues --- 0.32621 0.32896 0.33518 0.35449 0.35662 Eigenvalues --- 0.40866 0.58847 Eigenvalue 2 is 3.09D-05 Eigenvector: D42 D43 D41 D36 D37 1 0.23430 0.23408 0.22972 0.22255 0.22233 D35 D19 D39 D40 D13 1 0.21797 -0.21678 0.21640 0.21618 -0.21373 Use linear search instead of GDIIS. RFO step: Lambda=-8.86170391D-02 EMin=-8.86136455D-02 I= 1 Eig= -8.86D-02 Dot1= -3.24D-04 I= 1 Stepn= -5.92D-01 RXN= 5.92D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 3.24D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 5.92D-01 in eigenvector direction(s). Step.Grad= -3.15D-05. Quartic linear search produced a step of 0.22333. Maximum step size ( 0.237) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.06191116 RMS(Int)= 0.00515439 Iteration 2 RMS(Cart)= 0.00499769 RMS(Int)= 0.00064086 Iteration 3 RMS(Cart)= 0.00001994 RMS(Int)= 0.00064021 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00064021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05027 -0.00001 -0.00007 -0.03013 -0.03019 2.02008 R2 2.83451 0.00008 -0.00003 0.14597 0.14587 2.98038 R3 2.52730 0.00016 0.00011 0.10717 0.10709 2.63438 R4 2.09088 0.00003 0.00032 -0.02265 -0.02232 2.06855 R5 2.10028 0.00003 0.00022 -0.00269 -0.00247 2.09781 R6 2.91268 -0.00011 -0.00013 0.05554 0.05549 2.96816 R7 2.08993 -0.00002 -0.00025 0.01032 0.01007 2.10000 R8 2.09839 -0.00007 0.00001 -0.02985 -0.02983 2.06855 R9 2.83485 0.00012 0.00021 0.12225 0.12234 2.95719 R10 2.90823 -0.00012 -0.00031 0.00665 0.00644 2.91467 R11 2.04897 0.00001 -0.00006 0.00617 0.00611 2.05508 R12 2.08957 -0.00017 0.00086 -0.23210 -0.23124 1.85834 R13 2.09430 -0.00022 0.00034 -0.22100 -0.22066 1.87364 R14 2.91155 -0.00033 -0.00053 -0.05640 -0.05674 2.85481 R15 2.09313 -0.00014 0.00054 -0.15958 -0.15905 1.93409 R16 2.09094 -0.00021 0.00000 -0.17963 -0.17963 1.91130 A1 2.03492 0.00003 0.00018 0.02389 0.02406 2.05898 A2 2.14917 0.00001 0.00013 -0.04175 -0.04164 2.10752 A3 2.09900 -0.00004 -0.00031 0.01772 0.01741 2.11641 A4 1.93409 0.00001 0.00025 0.00767 0.00894 1.94303 A5 1.88830 0.00003 0.00010 0.01348 0.01372 1.90202 A6 1.97212 -0.00003 0.00005 -0.06284 -0.06221 1.90991 A7 1.84855 -0.00002 -0.00024 -0.05593 -0.05679 1.79176 A8 1.90924 0.00003 -0.00002 0.07819 0.07804 1.98728 A9 1.90717 -0.00001 -0.00018 0.01891 0.01857 1.92575 A10 1.85201 -0.00001 0.00016 -0.01992 -0.01880 1.83321 A11 1.94067 0.00001 0.00018 0.02837 0.02765 1.96832 A12 1.91541 0.00005 0.00056 0.06141 0.06135 1.97676 A13 1.90345 0.00002 -0.00008 -0.02703 -0.02849 1.87497 A14 1.91601 -0.00003 -0.00018 -0.02731 -0.02838 1.88762 A15 1.93444 -0.00004 -0.00062 -0.01692 -0.01779 1.91666 A16 2.08924 -0.00005 -0.00016 -0.01346 -0.01460 2.07464 A17 2.15227 0.00002 0.00002 0.01161 0.01061 2.16287 A18 2.04167 0.00003 0.00013 0.00153 0.00069 2.04237 A19 1.90724 -0.00002 0.00002 -0.00367 -0.00526 1.90198 A20 1.89276 -0.00001 0.00016 0.00218 0.00100 1.89376 A21 1.99351 0.00010 0.00006 0.05809 0.05772 2.05122 A22 1.85134 -0.00001 -0.00064 -0.08585 -0.08638 1.76495 A23 1.91383 -0.00005 0.00004 0.00908 0.00833 1.92215 A24 1.89971 -0.00001 0.00031 0.00914 0.00814 1.90785 A25 2.00884 0.00008 -0.00027 0.04954 0.04953 2.05838 A26 1.89648 -0.00002 -0.00001 -0.02307 -0.02534 1.87114 A27 1.89733 -0.00002 0.00012 -0.03656 -0.03782 1.85951 A28 1.89434 -0.00002 -0.00017 0.03022 0.02995 1.92429 A29 1.91211 -0.00003 0.00019 0.02649 0.02695 1.93906 A30 1.84796 0.00001 0.00017 -0.05583 -0.05684 1.79112 D1 0.32234 0.00000 -0.00098 -0.04536 -0.04648 0.27586 D2 -1.69705 0.00001 -0.00090 0.00985 0.00899 -1.68806 D3 2.47214 0.00002 -0.00078 0.01687 0.01582 2.48796 D4 -2.83362 0.00002 -0.00077 -0.05574 -0.05683 -2.89045 D5 1.43017 0.00002 -0.00068 -0.00053 -0.00135 1.42882 D6 -0.68382 0.00004 -0.00056 0.00649 0.00548 -0.67834 D7 -3.13444 0.00003 0.00038 0.04241 0.04261 -3.09183 D8 0.00257 -0.00001 -0.00042 -0.04222 -0.04282 -0.04025 D9 0.02250 0.00001 0.00015 0.05290 0.05266 0.07516 D10 -3.12367 -0.00003 -0.00065 -0.03174 -0.03277 3.12674 D11 0.54054 0.00000 -0.00025 -0.01358 -0.01336 0.52718 D12 -1.58737 -0.00001 0.00017 -0.06952 -0.06816 -1.65553 D13 2.69236 0.00000 -0.00010 0.02792 0.02751 2.71987 D14 2.70405 0.00000 0.00010 0.01029 0.00990 2.71395 D15 0.57614 0.00000 0.00052 -0.04565 -0.04489 0.53125 D16 -1.42732 0.00001 0.00025 0.05179 0.05078 -1.37655 D17 -1.56272 -0.00001 -0.00029 -0.00268 -0.00277 -1.56549 D18 2.59255 -0.00002 0.00012 -0.05861 -0.05756 2.53499 D19 0.58909 -0.00001 -0.00014 0.03882 0.03810 0.62720 D20 2.86959 -0.00002 0.00121 0.01138 0.01318 2.88277 D21 -0.26771 0.00002 0.00196 0.09071 0.09271 -0.17500 D22 -1.37730 -0.00001 0.00147 -0.01284 -0.01149 -1.38878 D23 1.76859 0.00003 0.00222 0.06649 0.06804 1.83664 D24 0.73399 -0.00006 0.00080 -0.07505 -0.07375 0.66024 D25 -2.40330 -0.00002 0.00155 0.00428 0.00578 -2.39752 D26 1.18097 -0.00003 -0.00205 -0.09398 -0.09642 1.08456 D27 -0.82974 0.00000 -0.00139 0.00861 0.00696 -0.82279 D28 -2.95140 -0.00004 -0.00193 -0.04350 -0.04586 -2.99726 D29 -0.84812 -0.00003 -0.00246 -0.08961 -0.09158 -0.93971 D30 -2.85884 0.00000 -0.00180 0.01298 0.01179 -2.84705 D31 1.30269 -0.00004 -0.00235 -0.03913 -0.04103 1.26166 D32 -2.95197 -0.00001 -0.00185 -0.02716 -0.02885 -2.98082 D33 1.32050 0.00002 -0.00119 0.07544 0.07452 1.39502 D34 -0.80117 -0.00002 -0.00174 0.02332 0.02171 -0.77946 D35 0.17855 0.00003 0.00149 0.00034 0.00218 0.18073 D36 2.30761 0.00005 0.00116 0.02743 0.02940 2.33701 D37 -1.96539 0.00003 0.00137 -0.00812 -0.00710 -1.97249 D38 2.32579 0.00004 0.00159 0.04425 0.04638 2.37217 D39 -1.82833 0.00005 0.00126 0.07133 0.07361 -1.75473 D40 0.18185 0.00004 0.00148 0.03578 0.03710 0.21895 D41 -1.93928 -0.00001 0.00102 -0.04830 -0.04742 -1.98670 D42 0.18979 0.00000 0.00069 -0.02121 -0.02020 0.16959 D43 2.19997 -0.00002 0.00091 -0.05676 -0.05670 2.14327 Item Value Threshold Converged? Maximum Force 0.000332 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.224098 0.001800 NO RMS Displacement 0.064357 0.001200 NO Predicted change in Energy=-1.584562D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.682437 1.319716 -0.198119 2 1 0 -1.231065 2.164558 -0.555841 3 6 0 -1.497902 0.063554 0.296323 4 1 0 -2.537380 0.104426 -0.044313 5 1 0 -1.601616 0.112248 1.400509 6 6 0 1.471844 0.060160 0.322724 7 1 0 2.556547 0.091944 0.083270 8 1 0 1.423134 0.029599 1.415843 9 6 0 0.710364 1.344906 -0.144621 10 1 0 1.315797 2.181471 -0.485599 11 6 0 0.763694 -1.195743 -0.225136 12 1 0 1.158935 -1.993491 0.192522 13 1 0 1.033215 -1.321576 -1.170953 14 6 0 -0.742691 -1.248040 -0.123712 15 1 0 -1.146944 -1.559268 -1.010963 16 1 0 -1.039462 -1.969814 0.519666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.068978 0.000000 3 C 1.577149 2.282893 0.000000 4 H 2.222926 2.492441 1.094631 0.000000 5 H 2.204197 2.859473 1.110115 1.721401 0.000000 6 C 2.549252 3.536394 2.969865 4.026233 3.257375 7 H 3.475288 4.364653 4.060142 5.095540 4.361864 8 H 2.950035 3.935780 3.128407 4.221768 3.025918 9 C 1.394056 2.147109 2.590894 3.478030 3.041731 10 H 2.195041 2.547886 3.607475 4.399525 4.043561 11 C 2.901648 3.921741 2.640561 3.552496 3.154085 12 H 3.810590 4.854021 3.361695 4.256770 3.676141 13 H 3.296406 4.202197 3.236979 4.006488 3.951026 14 C 2.569541 3.474344 1.570685 2.248639 2.216164 15 H 3.027381 3.752478 2.113225 2.373943 2.969156 16 H 3.385808 4.276267 2.096339 2.619982 2.329567 6 7 8 9 10 6 C 0.000000 7 H 1.111274 0.000000 8 H 1.094631 1.750504 0.000000 9 C 1.564875 2.242819 2.161741 0.000000 10 H 2.275456 2.495836 2.873597 1.087501 0.000000 11 C 1.542375 2.228806 2.151543 2.542484 3.431944 12 H 2.081429 2.512826 2.378909 3.385229 4.232584 13 H 2.081505 2.427274 2.944356 2.875364 3.580629 14 C 2.610528 3.566984 2.948455 2.972402 4.016202 15 H 3.355491 4.199964 3.875460 3.554486 4.509350 16 H 3.235157 4.168042 3.296236 3.806644 4.877600 11 12 13 14 15 11 C 0.000000 12 H 0.983390 0.000000 13 H 0.991487 1.525235 0.000000 14 C 1.510701 2.066854 2.062999 0.000000 15 H 2.097669 2.637045 2.198906 1.023474 0.000000 16 H 2.098878 2.222731 2.752162 1.011418 1.588372 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 -0.489388 1.405962 -0.192254 2 1 0 -0.911035 2.321540 -0.548126 3 6 0 -1.477073 0.274916 0.290048 4 1 0 -2.498149 0.463730 -0.056320 5 1 0 -1.580096 0.332185 1.393887 6 6 0 1.462276 -0.147502 0.333528 7 1 0 2.542162 -0.267841 0.100515 8 1 0 1.402601 -0.176397 1.426148 9 6 0 0.892665 1.234155 -0.130589 10 1 0 1.612243 1.978659 -0.463123 11 6 0 0.587679 -1.288173 -0.225818 12 1 0 0.863725 -2.135794 0.189384 13 1 0 0.842934 -1.445997 -1.170796 14 6 0 -0.911656 -1.127961 -0.133380 15 1 0 -1.349955 -1.374574 -1.024770 16 1 0 -1.311451 -1.803889 0.503998 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5510181 4.3828683 2.4751694 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.8440594690 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: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_1\E1_prodOPT2_pm6_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999950 -0.003285 0.002659 -0.009079 Ang= -1.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.395950199339E-01 A.U. after 13 cycles NFock= 12 Conv=0.30D-08 -V/T= 1.0019 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 0.050251351 -0.031638645 0.019720296 2 1 -0.004873840 0.000561392 -0.000113457 3 6 0.040390110 0.033184747 -0.010606584 4 1 0.001669689 -0.002079816 -0.007263524 5 1 0.005546106 0.000856292 -0.002345025 6 6 -0.024152746 0.037800007 -0.005035251 7 1 -0.008389522 0.000240348 -0.004216897 8 1 0.000154646 0.001884797 0.007691251 9 6 -0.047322796 -0.036446457 0.001920200 10 1 -0.004825042 -0.004916682 0.003851460 11 6 -0.009467870 0.056715757 0.020984426 12 1 0.028636089 -0.060393738 0.040332732 13 1 0.016992244 -0.001946983 -0.072518232 14 6 -0.015223513 0.056670606 0.014400365 15 1 -0.016659627 -0.011041905 -0.046796595 16 1 -0.012725278 -0.039449719 0.039994836 ------------------------------------------------------------------- Cartesian Forces: Max 0.072518232 RMS 0.028008002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.077631912 RMS 0.018021405 Search for a local minimum. Step number 8 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 6 8 7 ITU= 0 1 -1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.99678. Iteration 1 RMS(Cart)= 0.06200612 RMS(Int)= 0.00424686 Iteration 2 RMS(Cart)= 0.00406831 RMS(Int)= 0.00002276 Iteration 3 RMS(Cart)= 0.00001596 RMS(Int)= 0.00000205 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000205 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02008 0.00298 0.03010 0.00000 0.03010 2.05017 R2 2.98038 -0.04698 -0.14540 0.00000 -0.14540 2.83498 R3 2.63438 -0.06956 -0.10674 0.00000 -0.10674 2.52764 R4 2.06855 0.00060 0.02225 0.00000 0.02225 2.09081 R5 2.09781 -0.00281 0.00246 0.00000 0.00246 2.10027 R6 2.96816 -0.01628 -0.05531 0.00000 -0.05531 2.91286 R7 2.10000 -0.00727 -0.01004 0.00000 -0.01004 2.08997 R8 2.06855 0.00762 0.02974 0.00000 0.02974 2.09829 R9 2.95719 -0.04025 -0.12194 0.00000 -0.12194 2.83524 R10 2.91467 -0.00096 -0.00642 0.00000 -0.00642 2.90825 R11 2.05508 -0.00768 -0.00609 0.00000 -0.00609 2.04899 R12 1.85834 0.07763 0.23049 0.00000 0.23049 2.08883 R13 1.87364 0.07404 0.21995 0.00000 0.21995 2.09359 R14 2.85481 0.02121 0.05656 0.00000 0.05656 2.91137 R15 1.93409 0.05051 0.15853 0.00000 0.15853 2.09262 R16 1.91130 0.05733 0.17906 0.00000 0.17906 2.09036 A1 2.05898 -0.00625 -0.02398 0.00000 -0.02398 2.03500 A2 2.10752 0.00149 0.04151 0.00000 0.04151 2.14903 A3 2.11641 0.00469 -0.01735 0.00000 -0.01735 2.09906 A4 1.94303 -0.00229 -0.00891 0.00000 -0.00892 1.93412 A5 1.90202 -0.00702 -0.01368 0.00000 -0.01368 1.88834 A6 1.90991 0.01291 0.06201 0.00000 0.06201 1.97192 A7 1.79176 0.00572 0.05660 0.00000 0.05661 1.84836 A8 1.98728 -0.01020 -0.07779 0.00000 -0.07779 1.90949 A9 1.92575 0.00001 -0.01851 0.00000 -0.01851 1.90723 A10 1.83321 0.00193 0.01874 0.00000 0.01874 1.85195 A11 1.96832 -0.00092 -0.02756 0.00000 -0.02756 1.94076 A12 1.97676 -0.00633 -0.06115 0.00000 -0.06115 1.91561 A13 1.87497 -0.00338 0.02839 0.00000 0.02840 1.90336 A14 1.88762 0.00479 0.02829 0.00000 0.02830 1.91592 A15 1.91666 0.00416 0.01773 0.00000 0.01773 1.93439 A16 2.07464 0.00998 0.01455 0.00000 0.01455 2.08919 A17 2.16287 -0.00533 -0.01057 0.00000 -0.01057 2.15230 A18 2.04237 -0.00425 -0.00069 0.00000 -0.00069 2.04168 A19 1.90198 0.00469 0.00525 0.00000 0.00525 1.90723 A20 1.89376 0.00459 -0.00100 0.00000 -0.00100 1.89276 A21 2.05122 -0.01788 -0.05753 0.00000 -0.05753 1.99370 A22 1.76495 0.00128 0.08610 0.00000 0.08610 1.85106 A23 1.92215 0.00681 -0.00830 0.00000 -0.00830 1.91386 A24 1.90785 0.00335 -0.00811 0.00000 -0.00811 1.89974 A25 2.05838 -0.01650 -0.04937 0.00000 -0.04937 2.00900 A26 1.87114 0.00534 0.02526 0.00000 0.02527 1.89640 A27 1.85951 0.00665 0.03770 0.00000 0.03771 1.89722 A28 1.92429 0.00186 -0.02985 0.00000 -0.02985 1.89444 A29 1.93906 0.00451 -0.02686 0.00000 -0.02686 1.91220 A30 1.79112 0.00049 0.05666 0.00000 0.05666 1.84778 D1 0.27586 0.00095 0.04633 0.00000 0.04633 0.32219 D2 -1.68806 -0.00072 -0.00897 0.00000 -0.00897 -1.69702 D3 2.48796 -0.00429 -0.01577 0.00000 -0.01577 2.47219 D4 -2.89045 -0.00210 0.05664 0.00000 0.05664 -2.83381 D5 1.42882 -0.00377 0.00135 0.00000 0.00135 1.43017 D6 -0.67834 -0.00734 -0.00546 0.00000 -0.00546 -0.68380 D7 -3.09183 -0.00481 -0.04247 0.00000 -0.04247 -3.13430 D8 -0.04025 0.00045 0.04269 0.00000 0.04269 0.00243 D9 0.07516 -0.00157 -0.05249 0.00000 -0.05249 0.02267 D10 3.12674 0.00369 0.03267 0.00000 0.03267 -3.12378 D11 0.52718 -0.00292 0.01331 0.00000 0.01331 0.54050 D12 -1.65553 0.00232 0.06794 0.00000 0.06793 -1.58759 D13 2.71987 -0.00336 -0.02742 0.00000 -0.02742 2.69244 D14 2.71395 -0.00333 -0.00987 0.00000 -0.00987 2.70408 D15 0.53125 0.00191 0.04475 0.00000 0.04475 0.57599 D16 -1.37655 -0.00377 -0.05061 0.00000 -0.05061 -1.42715 D17 -1.56549 -0.00241 0.00276 0.00000 0.00276 -1.56273 D18 2.53499 0.00283 0.05738 0.00000 0.05738 2.59237 D19 0.62720 -0.00285 -0.03798 0.00000 -0.03798 0.58922 D20 2.88277 0.00323 -0.01314 0.00000 -0.01314 2.86963 D21 -0.17500 -0.00155 -0.09241 0.00000 -0.09241 -0.26741 D22 -1.38878 0.00300 0.01145 0.00000 0.01145 -1.37733 D23 1.83664 -0.00178 -0.06782 0.00000 -0.06782 1.76881 D24 0.66024 0.00903 0.07351 0.00000 0.07351 0.73375 D25 -2.39752 0.00425 -0.00576 0.00000 -0.00576 -2.40329 D26 1.08456 0.00528 0.09611 0.00000 0.09611 1.18067 D27 -0.82279 -0.00065 -0.00693 0.00000 -0.00693 -0.82972 D28 -2.99726 0.00451 0.04571 0.00000 0.04571 -2.95155 D29 -0.93971 0.00348 0.09129 0.00000 0.09129 -0.84842 D30 -2.84705 -0.00244 -0.01175 0.00000 -0.01176 -2.85880 D31 1.26166 0.00272 0.04089 0.00000 0.04089 1.30255 D32 -2.98082 0.00251 0.02876 0.00000 0.02876 -2.95207 D33 1.39502 -0.00342 -0.07428 0.00000 -0.07428 1.32074 D34 -0.77946 0.00174 -0.02164 0.00000 -0.02164 -0.80110 D35 0.18073 0.00058 -0.00217 0.00000 -0.00217 0.17855 D36 2.33701 -0.00351 -0.02931 0.00000 -0.02931 2.30770 D37 -1.97249 0.00071 0.00708 0.00000 0.00708 -1.96541 D38 2.37217 -0.00143 -0.04624 0.00000 -0.04624 2.32593 D39 -1.75473 -0.00552 -0.07337 0.00000 -0.07337 -1.82810 D40 0.21895 -0.00131 -0.03698 0.00000 -0.03698 0.18197 D41 -1.98670 0.00529 0.04727 0.00000 0.04727 -1.93943 D42 0.16959 0.00120 0.02013 0.00000 0.02013 0.18972 D43 2.14327 0.00541 0.05652 0.00000 0.05652 2.19979 Item Value Threshold Converged? Maximum Force 0.077632 0.000450 NO RMS Force 0.018021 0.000300 NO Maximum Displacement 0.223299 0.001800 NO RMS Displacement 0.064149 0.001200 NO Predicted change in Energy=-6.167083D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.658958 1.300966 -0.180966 2 1 0 -1.244591 2.146923 -0.525069 3 6 0 -1.425521 0.099744 0.288141 4 1 0 -2.465884 0.125902 -0.087488 5 1 0 -1.500466 0.146831 1.396029 6 6 0 1.411354 0.085714 0.334601 7 1 0 2.479632 0.123916 0.050920 8 1 0 1.387903 0.064309 1.444514 9 6 0 0.678190 1.302736 -0.147440 10 1 0 1.280643 2.148766 -0.458804 11 6 0 0.770173 -1.196742 -0.224545 12 1 0 1.198063 -2.074436 0.293517 13 1 0 1.059689 -1.298031 -1.289118 14 6 0 -0.766572 -1.232259 -0.121153 15 1 0 -1.178287 -1.544950 -1.100426 16 1 0 -1.071333 -2.014740 0.598886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084904 0.000000 3 C 1.500204 2.210201 0.000000 4 H 2.157428 2.401575 1.106407 0.000000 5 H 2.127692 2.785042 1.111417 1.770111 0.000000 6 C 2.455370 3.470110 2.837291 3.900353 3.099848 7 H 3.360055 4.277168 3.912427 4.947453 4.201312 8 H 2.891565 3.891859 3.042008 4.147590 2.889955 9 C 1.337570 2.133622 2.462219 3.357638 2.909459 10 H 2.134950 2.526104 3.475592 4.273912 3.896500 11 C 2.877996 3.915315 2.600922 3.498605 3.096328 12 H 3.881623 4.945353 3.407386 4.290822 3.664917 13 H 3.307043 4.214402 3.258496 3.987627 3.981461 14 C 2.536215 3.436644 1.541417 2.175636 2.177688 15 H 3.035514 3.737025 2.166624 2.340020 3.032854 16 H 3.431054 4.314248 2.166346 2.645417 2.343497 6 7 8 9 10 6 C 0.000000 7 H 1.105962 0.000000 8 H 1.110367 1.771307 0.000000 9 C 1.500345 2.161980 2.138156 0.000000 10 H 2.214218 2.407782 2.824728 1.084280 0.000000 11 C 1.538978 2.177675 2.181192 2.502359 3.392327 12 H 2.171043 2.556174 2.436198 3.445287 4.290483 13 H 2.162148 2.415341 3.071879 2.865827 3.552275 14 C 2.586142 3.522309 2.962122 2.917915 3.966917 15 H 3.380031 4.182234 3.956231 3.530440 4.483475 16 H 3.262743 4.181324 3.329471 3.824067 4.897478 11 12 13 14 15 11 C 0.000000 12 H 1.105361 0.000000 13 H 1.107879 1.768244 0.000000 14 C 1.540629 2.177385 2.168802 0.000000 15 H 2.164466 2.805436 2.259449 1.107366 0.000000 16 H 2.176765 2.290627 2.935897 1.106170 1.766296 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 -0.446953 1.388273 -0.182432 2 1 0 -0.892716 2.315265 -0.527393 3 6 0 -1.392408 0.322154 0.286735 4 1 0 -2.415610 0.510619 -0.089661 5 1 0 -1.459761 0.381079 1.394544 6 6 0 1.407265 -0.135772 0.335258 7 1 0 2.468532 -0.265450 0.052332 8 1 0 1.380047 -0.152554 1.445164 9 6 0 0.873965 1.180720 -0.147938 10 1 0 1.601630 1.921815 -0.459299 11 6 0 0.573582 -1.302390 -0.223695 12 1 0 0.858469 -2.235924 0.295127 13 1 0 0.844349 -1.448412 -1.288006 14 6 0 -0.949841 -1.096835 -0.121398 15 1 0 -1.404808 -1.341826 -1.100809 16 1 0 -1.373796 -1.821514 0.598821 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6202726 4.5868423 2.5758890 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4403386562 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Lowest energy guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_1\E1_prodOPT2_pm6_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000010 0.000009 -0.000087 Ang= -0.01 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999951 0.003276 -0.002650 0.008992 Ang= 1.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.181139253905E-02 A.U. after 6 cycles NFock= 5 Conv=0.35D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000042167 -0.000074087 0.000038743 2 1 0.000002378 0.000001829 0.000011524 3 6 0.000176602 -0.000040136 -0.000140955 4 1 -0.000018956 -0.000006536 -0.000023602 5 1 -0.000024332 -0.000011286 0.000015999 6 6 0.000058689 -0.000110410 -0.000047976 7 1 -0.000033984 -0.000002054 0.000046775 8 1 -0.000045250 -0.000003890 -0.000048456 9 6 -0.000088189 0.000003110 0.000062191 10 1 -0.000010629 -0.000027261 -0.000035840 11 6 -0.000285106 0.000233895 0.000026449 12 1 0.000017212 -0.000068169 -0.000044774 13 1 -0.000006081 0.000000022 0.000010922 14 6 0.000179910 0.000085020 0.000123376 15 1 0.000004011 -0.000038203 0.000005035 16 1 0.000031557 0.000058155 0.000000589 ------------------------------------------------------------------- Cartesian Forces: Max 0.000285106 RMS 0.000080038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000282006 RMS 0.000044967 Search for a local minimum. Step number 9 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 6 8 7 9 ITU= 0 0 1 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00012 0.00429 0.01287 0.01367 0.01875 Eigenvalues --- 0.02795 0.02892 0.03554 0.04391 0.04613 Eigenvalues --- 0.04941 0.05622 0.05838 0.07819 0.08581 Eigenvalues --- 0.08615 0.09140 0.09468 0.10021 0.11816 Eigenvalues --- 0.12530 0.15954 0.15996 0.19469 0.20605 Eigenvalues --- 0.21752 0.27021 0.27060 0.28368 0.30138 Eigenvalues --- 0.31540 0.32307 0.32458 0.32495 0.32580 Eigenvalues --- 0.32702 0.32960 0.34001 0.35455 0.36220 Eigenvalues --- 0.39630 0.64196 RFO step: Lambda=-1.66159632D-04 EMin=-1.21986630D-04 Quartic linear search produced a step of -0.00486. Iteration 1 RMS(Cart)= 0.06853750 RMS(Int)= 0.00269983 Iteration 2 RMS(Cart)= 0.00327941 RMS(Int)= 0.00073121 Iteration 3 RMS(Cart)= 0.00000211 RMS(Int)= 0.00073120 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00073120 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05017 0.00000 0.00000 0.00099 0.00099 2.05116 R2 2.83498 -0.00011 0.00000 -0.00072 -0.00049 2.83449 R3 2.52764 -0.00011 0.00000 -0.00036 0.00029 2.52793 R4 2.09081 0.00003 0.00000 0.00128 0.00129 2.09209 R5 2.10027 0.00002 0.00000 0.00110 0.00110 2.10138 R6 2.91286 -0.00017 0.00000 0.00146 0.00091 2.91377 R7 2.08997 -0.00004 0.00000 -0.00028 -0.00028 2.08969 R8 2.09829 -0.00005 0.00000 -0.00120 -0.00120 2.09709 R9 2.83524 -0.00003 0.00000 0.00028 0.00071 2.83595 R10 2.90825 -0.00013 0.00000 -0.00224 -0.00223 2.90602 R11 2.04899 -0.00002 0.00000 0.00008 0.00008 2.04907 R12 2.08883 0.00004 0.00000 0.00054 0.00054 2.08937 R13 2.09359 -0.00001 0.00000 0.00040 0.00040 2.09399 R14 2.91137 -0.00028 0.00000 -0.00213 -0.00281 2.90856 R15 2.09262 0.00000 0.00000 0.00018 0.00018 2.09280 R16 2.09036 -0.00005 0.00000 0.00017 0.00017 2.09053 A1 2.03500 0.00001 0.00000 -0.00559 -0.00521 2.02979 A2 2.14903 0.00001 0.00000 -0.00394 -0.00354 2.14549 A3 2.09906 -0.00002 0.00000 0.00941 0.00860 2.10766 A4 1.93412 0.00000 0.00000 -0.00458 -0.00396 1.93016 A5 1.88834 0.00000 0.00000 -0.00747 -0.00669 1.88166 A6 1.97192 0.00002 0.00000 0.01879 0.01643 1.98835 A7 1.84836 0.00000 0.00000 -0.00229 -0.00263 1.84574 A8 1.90949 -0.00001 0.00000 -0.00243 -0.00143 1.90806 A9 1.90723 -0.00001 0.00000 -0.00346 -0.00313 1.90410 A10 1.85195 0.00000 0.00000 0.00147 0.00130 1.85325 A11 1.94076 0.00001 0.00000 0.00136 0.00189 1.94266 A12 1.91561 0.00003 0.00000 0.00369 0.00417 1.91978 A13 1.90336 0.00001 0.00000 0.00418 0.00436 1.90772 A14 1.91592 -0.00002 0.00000 0.00313 0.00329 1.91921 A15 1.93439 -0.00003 0.00000 -0.01307 -0.01424 1.92014 A16 2.08919 -0.00002 0.00000 0.00119 0.00052 2.08972 A17 2.15230 0.00000 0.00000 -0.00132 -0.00101 2.15130 A18 2.04168 0.00001 0.00000 0.00008 0.00039 2.04207 A19 1.90723 0.00000 0.00000 0.00477 0.00565 1.91288 A20 1.89276 0.00001 0.00000 0.00007 0.00098 1.89374 A21 1.99370 0.00003 0.00000 -0.00752 -0.01047 1.98323 A22 1.85106 -0.00001 0.00000 0.00011 -0.00034 1.85072 A23 1.91386 -0.00003 0.00000 -0.00018 0.00091 1.91476 A24 1.89974 0.00000 0.00000 0.00327 0.00395 1.90369 A25 2.00900 0.00002 0.00000 0.00451 0.00085 2.00985 A26 1.89640 0.00000 0.00000 0.00197 0.00304 1.89944 A27 1.89722 0.00000 0.00000 -0.00305 -0.00189 1.89532 A28 1.89444 -0.00002 0.00000 -0.00224 -0.00108 1.89335 A29 1.91220 -0.00001 0.00000 -0.00069 0.00034 1.91254 A30 1.84778 0.00001 0.00000 -0.00088 -0.00141 1.84637 D1 0.32219 0.00001 0.00000 0.05279 0.05310 0.37529 D2 -1.69702 0.00000 0.00000 0.06239 0.06221 -1.63481 D3 2.47219 0.00001 0.00000 0.05991 0.06032 2.53251 D4 -2.83381 0.00001 0.00000 0.04369 0.04430 -2.78951 D5 1.43017 0.00001 0.00000 0.05328 0.05341 1.48357 D6 -0.68380 0.00001 0.00000 0.05080 0.05151 -0.63229 D7 -3.13430 0.00001 0.00000 0.01037 0.01074 -3.12356 D8 0.00243 -0.00001 0.00000 -0.00014 -0.00001 0.00242 D9 0.02267 0.00000 0.00000 0.02010 0.02015 0.04282 D10 -3.12378 -0.00002 0.00000 0.00959 0.00940 -3.11438 D11 0.54050 -0.00001 0.00000 -0.14103 -0.14102 0.39948 D12 -1.58759 0.00000 0.00000 -0.14273 -0.14252 -1.73011 D13 2.69244 -0.00001 0.00000 -0.14112 -0.14145 2.55100 D14 2.70408 -0.00001 0.00000 -0.13544 -0.13546 2.56862 D15 0.57599 0.00000 0.00000 -0.13713 -0.13696 0.43903 D16 -1.42715 0.00000 0.00000 -0.13553 -0.13589 -1.56305 D17 -1.56273 -0.00002 0.00000 -0.14146 -0.14112 -1.70385 D18 2.59237 -0.00001 0.00000 -0.14315 -0.14262 2.44975 D19 0.58922 -0.00002 0.00000 -0.14155 -0.14155 0.44767 D20 2.86963 0.00000 0.00000 -0.01054 -0.01081 2.85882 D21 -0.26741 0.00002 0.00000 -0.00068 -0.00072 -0.26812 D22 -1.37733 0.00001 0.00000 -0.00541 -0.00544 -1.38277 D23 1.76881 0.00003 0.00000 0.00445 0.00465 1.77346 D24 0.73375 -0.00003 0.00000 -0.00705 -0.00751 0.72624 D25 -2.40329 -0.00001 0.00000 0.00281 0.00258 -2.40071 D26 1.18067 -0.00002 0.00000 -0.08044 -0.08015 1.10052 D27 -0.82972 0.00000 0.00000 -0.08315 -0.08331 -0.91303 D28 -2.95155 -0.00003 0.00000 -0.08238 -0.08211 -3.03366 D29 -0.84842 -0.00002 0.00000 -0.08617 -0.08607 -0.93449 D30 -2.85880 -0.00001 0.00000 -0.08888 -0.08924 -2.94804 D31 1.30255 -0.00003 0.00000 -0.08811 -0.08804 1.21451 D32 -2.95207 0.00000 0.00000 -0.08505 -0.08452 -3.03659 D33 1.32074 0.00001 0.00000 -0.08776 -0.08768 1.23305 D34 -0.80110 -0.00001 0.00000 -0.08698 -0.08649 -0.88759 D35 0.17855 0.00004 0.00000 0.15679 0.15673 0.33528 D36 2.30770 0.00003 0.00000 0.16075 0.16044 2.46814 D37 -1.96541 0.00003 0.00000 0.15810 0.15834 -1.80707 D38 2.32593 0.00004 0.00000 0.15751 0.15731 2.48325 D39 -1.82810 0.00004 0.00000 0.16146 0.16102 -1.66708 D40 0.18197 0.00003 0.00000 0.15882 0.15893 0.34090 D41 -1.93943 0.00001 0.00000 0.15937 0.15963 -1.77980 D42 0.18972 0.00001 0.00000 0.16332 0.16334 0.35306 D43 2.19979 0.00000 0.00000 0.16067 0.16124 2.36103 Item Value Threshold Converged? Maximum Force 0.000282 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.250171 0.001800 NO RMS Displacement 0.068464 0.001200 NO Predicted change in Energy=-8.180189D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.645687 1.301120 -0.186410 2 1 0 -1.220374 2.154798 -0.531557 3 6 0 -1.434081 0.103478 0.253967 4 1 0 -2.448910 0.121354 -0.188123 5 1 0 -1.582355 0.179368 1.353422 6 6 0 1.413999 0.073137 0.345252 7 1 0 2.486501 0.112710 0.078799 8 1 0 1.372215 0.021289 1.452984 9 6 0 0.690459 1.302270 -0.121524 10 1 0 1.298912 2.153633 -0.405630 11 6 0 0.766802 -1.181829 -0.263863 12 1 0 1.233853 -2.086466 0.167360 13 1 0 0.996900 -1.205435 -1.347545 14 6 0 -0.759102 -1.243912 -0.072220 15 1 0 -1.212255 -1.656671 -0.994582 16 1 0 -1.002842 -1.964196 0.731271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085429 0.000000 3 C 1.499947 2.206950 0.000000 4 H 2.154870 2.400446 1.107087 0.000000 5 H 2.122913 2.754360 1.112001 1.769363 0.000000 6 C 2.456198 3.470161 2.849704 3.899856 3.163199 7 H 3.360544 4.275930 3.924504 4.942631 4.264352 8 H 2.897846 3.900228 3.052817 4.159837 2.960471 9 C 1.337721 2.132184 2.468150 3.354793 2.932927 10 H 2.134550 2.522432 3.479577 4.268916 3.910715 11 C 2.857649 3.892763 2.600779 3.470566 3.160223 12 H 3.890187 4.949750 3.452713 4.308547 3.804178 13 H 3.213898 4.107713 3.191828 3.870173 3.983147 14 C 2.550115 3.460489 1.541900 2.175508 2.176219 15 H 3.118119 3.839499 2.169379 2.311075 3.003520 16 H 3.410569 4.313718 2.165424 2.699244 2.306030 6 7 8 9 10 6 C 0.000000 7 H 1.105814 0.000000 8 H 1.109732 1.771546 0.000000 9 C 1.500719 2.163550 2.141210 0.000000 10 H 2.214843 2.410478 2.829613 1.084320 0.000000 11 C 1.537799 2.179590 2.182105 2.489345 3.380613 12 H 2.174392 2.532457 2.472773 3.444163 4.279133 13 H 2.162009 2.447626 3.080370 2.808134 3.501679 14 C 2.575125 3.520961 2.910240 2.930307 3.986213 15 H 3.418274 4.238354 3.935176 3.624621 4.601221 16 H 3.184471 4.112757 3.178666 3.776815 4.852539 11 12 13 14 15 11 C 0.000000 12 H 1.105648 0.000000 13 H 1.108092 1.768417 0.000000 14 C 1.539144 2.176962 2.170593 0.000000 15 H 2.162427 2.741947 2.282227 1.107460 0.000000 16 H 2.175783 2.309925 2.982644 1.106263 1.765501 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 -0.319407 1.418928 -0.187979 2 1 0 -0.674433 2.384760 -0.533350 3 6 0 -1.370064 0.443952 0.254045 4 1 0 -2.351837 0.702902 -0.187212 5 1 0 -1.494872 0.553655 1.353560 6 6 0 1.388812 -0.264219 0.342978 7 1 0 2.439573 -0.481548 0.075597 8 1 0 1.336992 -0.303947 1.450787 9 6 0 0.978578 1.101652 -0.124210 10 1 0 1.772111 1.783304 -0.409525 11 6 0 0.460565 -1.329151 -0.264561 12 1 0 0.698999 -2.318770 0.167019 13 1 0 0.677315 -1.407568 -1.348414 14 6 0 -1.035974 -1.025673 -0.071593 15 1 0 -1.575368 -1.319099 -0.993235 16 1 0 -1.443541 -1.666630 0.732695 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6363498 4.5753649 2.5738628 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4427719228 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: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_1\E1_prodOPT2_pm6_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999103 -0.000409 0.000128 0.042344 Ang= -4.85 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.190707836953E-02 A.U. after 12 cycles NFock= 11 Conv=0.82D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000425207 0.000044933 0.000277002 2 1 -0.000004418 0.000026087 0.000036105 3 6 -0.000367468 0.000164748 -0.000155147 4 1 0.000173148 0.000036743 -0.000068047 5 1 -0.000087958 -0.000044492 -0.000039761 6 6 0.000036776 0.000244133 -0.000117225 7 1 -0.000127762 -0.000000176 0.000013890 8 1 0.000012510 -0.000028658 0.000052822 9 6 -0.000218149 -0.000054065 -0.000147162 10 1 -0.000014739 -0.000028099 0.000042933 11 6 0.000083417 -0.000363822 0.000047516 12 1 -0.000118832 0.000099063 -0.000056176 13 1 -0.000079587 0.000049799 -0.000009386 14 6 0.000093143 -0.000119798 -0.000074461 15 1 0.000007129 -0.000036256 0.000100525 16 1 0.000187583 0.000009858 0.000096572 ------------------------------------------------------------------- Cartesian Forces: Max 0.000425207 RMS 0.000138991 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000286332 RMS 0.000067389 Search for a local minimum. Step number 10 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 DE= -9.57D-05 DEPred=-8.18D-05 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 7.00D-01 DXNew= 3.9813D-01 2.1014D+00 Trust test= 1.17D+00 RLast= 7.00D-01 DXMaxT set to 3.98D-01 ITU= 1 0 0 1 -1 1 1 1 1 0 Eigenvalues --- -0.00017 0.00373 0.01272 0.01368 0.01867 Eigenvalues --- 0.02794 0.02918 0.03531 0.04396 0.04625 Eigenvalues --- 0.04969 0.05604 0.05917 0.07742 0.08486 Eigenvalues --- 0.08614 0.09026 0.09600 0.09986 0.11815 Eigenvalues --- 0.12532 0.15953 0.15994 0.19421 0.20481 Eigenvalues --- 0.21777 0.26932 0.27093 0.28171 0.30151 Eigenvalues --- 0.31599 0.32301 0.32454 0.32496 0.32564 Eigenvalues --- 0.32680 0.32944 0.33973 0.35455 0.36206 Eigenvalues --- 0.39746 0.64263 Use linear search instead of GDIIS. RFO step: Lambda=-3.12025522D-04 EMin=-1.71722148D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.09247712 RMS(Int)= 0.00979783 Iteration 2 RMS(Cart)= 0.00942402 RMS(Int)= 0.00150850 Iteration 3 RMS(Cart)= 0.00007931 RMS(Int)= 0.00150666 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00150666 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05116 0.00001 0.00000 0.00247 0.00247 2.05364 R2 2.83449 0.00006 0.00000 0.00041 0.00064 2.83513 R3 2.52793 -0.00029 0.00000 -0.00111 0.00011 2.52803 R4 2.09209 -0.00013 0.00000 -0.00007 -0.00007 2.09202 R5 2.10138 -0.00003 0.00000 0.00049 0.00049 2.10187 R6 2.91377 0.00022 0.00000 0.00371 0.00237 2.91613 R7 2.08969 -0.00013 0.00000 0.00022 0.00022 2.08990 R8 2.09709 0.00005 0.00000 -0.00121 -0.00121 2.09588 R9 2.83595 -0.00008 0.00000 -0.00096 0.00010 2.83605 R10 2.90602 0.00011 0.00000 -0.00080 -0.00045 2.90557 R11 2.04907 -0.00004 0.00000 0.00046 0.00046 2.04952 R12 2.08937 -0.00015 0.00000 -0.00303 -0.00303 2.08634 R13 2.09399 -0.00001 0.00000 0.00044 0.00044 2.09443 R14 2.90856 -0.00014 0.00000 -0.00325 -0.00457 2.90399 R15 2.09280 -0.00007 0.00000 -0.00168 -0.00168 2.09112 R16 2.09053 0.00002 0.00000 0.00185 0.00185 2.09239 A1 2.02979 -0.00002 0.00000 -0.01058 -0.00947 2.02032 A2 2.14549 -0.00003 0.00000 -0.00719 -0.00605 2.13944 A3 2.10766 0.00005 0.00000 0.01777 0.01553 2.12319 A4 1.93016 0.00002 0.00000 -0.00745 -0.00596 1.92421 A5 1.88166 -0.00001 0.00000 -0.00960 -0.00766 1.87400 A6 1.98835 -0.00002 0.00000 0.02404 0.01840 2.00675 A7 1.84574 0.00001 0.00000 -0.00103 -0.00180 1.84394 A8 1.90806 0.00005 0.00000 -0.00208 0.00016 1.90823 A9 1.90410 -0.00004 0.00000 -0.00581 -0.00484 1.89926 A10 1.85325 0.00001 0.00000 0.00043 0.00019 1.85343 A11 1.94266 -0.00003 0.00000 0.00001 0.00101 1.94367 A12 1.91978 -0.00002 0.00000 0.00118 0.00183 1.92161 A13 1.90772 -0.00001 0.00000 0.00701 0.00707 1.91479 A14 1.91921 -0.00004 0.00000 0.00355 0.00387 1.92308 A15 1.92014 0.00009 0.00000 -0.01153 -0.01328 1.90686 A16 2.08972 0.00002 0.00000 0.00564 0.00415 2.09387 A17 2.15130 0.00000 0.00000 -0.00340 -0.00267 2.14863 A18 2.04207 -0.00002 0.00000 -0.00230 -0.00156 2.04051 A19 1.91288 0.00006 0.00000 0.00730 0.00886 1.92174 A20 1.89374 0.00003 0.00000 0.00176 0.00330 1.89704 A21 1.98323 -0.00005 0.00000 -0.01528 -0.02059 1.96264 A22 1.85072 0.00002 0.00000 0.00731 0.00647 1.85719 A23 1.91476 0.00000 0.00000 -0.00152 0.00060 1.91536 A24 1.90369 -0.00004 0.00000 0.00199 0.00304 1.90673 A25 2.00985 0.00001 0.00000 0.00293 -0.00466 2.00519 A26 1.89944 0.00003 0.00000 0.00522 0.00748 1.90692 A27 1.89532 0.00005 0.00000 -0.00078 0.00155 1.89687 A28 1.89335 -0.00004 0.00000 -0.00223 0.00028 1.89363 A29 1.91254 -0.00006 0.00000 -0.00540 -0.00333 1.90921 A30 1.84637 0.00002 0.00000 0.00014 -0.00100 1.84537 D1 0.37529 0.00002 0.00000 0.09962 0.10034 0.47563 D2 -1.63481 0.00001 0.00000 0.11025 0.10985 -1.52496 D3 2.53251 0.00008 0.00000 0.10897 0.10967 2.64218 D4 -2.78951 0.00005 0.00000 0.09920 0.10047 -2.68904 D5 1.48357 0.00004 0.00000 0.10983 0.10999 1.59356 D6 -0.63229 0.00011 0.00000 0.10855 0.10980 -0.52249 D7 -3.12356 0.00000 0.00000 0.01434 0.01497 -3.10860 D8 0.00242 0.00002 0.00000 0.00954 0.00985 0.01227 D9 0.04282 -0.00003 0.00000 0.01480 0.01484 0.05766 D10 -3.11438 -0.00001 0.00000 0.01000 0.00972 -3.10466 D11 0.39948 -0.00012 0.00000 -0.21994 -0.21968 0.17979 D12 -1.73011 -0.00009 0.00000 -0.22306 -0.22252 -1.95263 D13 2.55100 -0.00015 0.00000 -0.22556 -0.22614 2.32486 D14 2.56862 -0.00008 0.00000 -0.21386 -0.21387 2.35475 D15 0.43903 -0.00004 0.00000 -0.21699 -0.21670 0.22233 D16 -1.56305 -0.00011 0.00000 -0.21949 -0.22033 -1.78337 D17 -1.70385 -0.00007 0.00000 -0.21943 -0.21857 -1.92243 D18 2.44975 -0.00003 0.00000 -0.22255 -0.22141 2.22834 D19 0.44767 -0.00010 0.00000 -0.22505 -0.22503 0.22264 D20 2.85882 0.00001 0.00000 -0.03402 -0.03431 2.82451 D21 -0.26812 -0.00001 0.00000 -0.02950 -0.02949 -0.29761 D22 -1.38277 0.00000 0.00000 -0.02917 -0.02910 -1.41187 D23 1.77346 -0.00001 0.00000 -0.02465 -0.02427 1.74919 D24 0.72624 0.00000 0.00000 -0.02756 -0.02821 0.69803 D25 -2.40071 -0.00002 0.00000 -0.02304 -0.02339 -2.42410 D26 1.10052 0.00002 0.00000 -0.07749 -0.07697 1.02355 D27 -0.91303 -0.00005 0.00000 -0.09110 -0.09142 -1.00445 D28 -3.03366 0.00003 0.00000 -0.08482 -0.08416 -3.11782 D29 -0.93449 0.00004 0.00000 -0.08080 -0.08057 -1.01506 D30 -2.94804 -0.00002 0.00000 -0.09441 -0.09502 -3.04306 D31 1.21451 0.00005 0.00000 -0.08812 -0.08776 1.12675 D32 -3.03659 0.00003 0.00000 -0.08442 -0.08332 -3.11990 D33 1.23305 -0.00004 0.00000 -0.09803 -0.09777 1.13528 D34 -0.88759 0.00004 0.00000 -0.09174 -0.09051 -0.97809 D35 0.33528 -0.00001 0.00000 0.21090 0.21055 0.54583 D36 2.46814 -0.00001 0.00000 0.21801 0.21727 2.68541 D37 -1.80707 -0.00003 0.00000 0.21406 0.21447 -1.59261 D38 2.48325 0.00003 0.00000 0.20839 0.20798 2.69122 D39 -1.66708 0.00003 0.00000 0.21550 0.21470 -1.45238 D40 0.34090 0.00000 0.00000 0.21155 0.21189 0.55279 D41 -1.77980 0.00002 0.00000 0.21743 0.21782 -1.56199 D42 0.35306 0.00003 0.00000 0.22454 0.22454 0.57760 D43 2.36103 0.00000 0.00000 0.22059 0.22173 2.58276 Item Value Threshold Converged? Maximum Force 0.000286 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.332458 0.001800 NO RMS Displacement 0.099116 0.001200 NO Predicted change in Energy=-2.701990D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.629515 1.303290 -0.179010 2 1 0 -1.189657 2.172707 -0.512709 3 6 0 -1.449413 0.104226 0.196311 4 1 0 -2.406770 0.105446 -0.359587 5 1 0 -1.724867 0.212643 1.268457 6 6 0 1.421912 0.053519 0.347827 7 1 0 2.494029 0.093534 0.079424 8 1 0 1.382847 -0.041009 1.452192 9 6 0 0.704524 1.300679 -0.079103 10 1 0 1.317718 2.164408 -0.311999 11 6 0 0.756948 -1.165284 -0.312806 12 1 0 1.260334 -2.093495 0.009596 13 1 0 0.899521 -1.096577 -1.409774 14 6 0 -0.745331 -1.254571 -0.001830 15 1 0 -1.241543 -1.806505 -0.822586 16 1 0 -0.896701 -1.868362 0.907200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086738 0.000000 3 C 1.500285 2.201999 0.000000 4 H 2.150831 2.403826 1.107048 0.000000 5 H 2.117657 2.702009 1.112263 1.768336 0.000000 6 C 2.459235 3.471566 2.875766 3.893832 3.282545 7 H 3.359586 4.271197 3.945188 4.920437 4.384869 8 H 2.918486 3.921625 3.101616 4.202997 3.123457 9 C 1.337777 2.129875 2.479274 3.344757 2.983569 10 H 2.133289 2.515409 3.487082 4.255983 3.945193 11 C 2.834438 3.869292 2.595936 3.409700 3.249382 12 H 3.891690 4.947296 3.493933 4.291770 3.976737 13 H 3.100338 3.982162 3.088516 3.671418 3.971700 14 C 2.566604 3.493516 1.543152 2.176698 2.173899 15 H 3.234130 3.991597 2.175374 2.286412 2.946697 16 H 3.363126 4.293274 2.168399 2.789440 2.268689 6 7 8 9 10 6 C 0.000000 7 H 1.105928 0.000000 8 H 1.109091 1.771248 0.000000 9 C 1.500774 2.164407 2.145953 0.000000 10 H 2.214064 2.413594 2.824973 1.084562 0.000000 11 C 1.537561 2.180807 2.184253 2.477568 3.376583 12 H 2.179490 2.511967 2.511731 3.440525 4.270416 13 H 2.164434 2.485262 3.088475 2.748736 3.466125 14 C 2.555445 3.509621 2.848868 2.938937 4.005220 15 H 3.453048 4.286988 3.896025 3.740927 4.751701 16 H 3.063085 4.003911 2.971965 3.685043 4.759552 11 12 13 14 15 11 C 0.000000 12 H 1.104045 0.000000 13 H 1.108327 1.771622 0.000000 14 C 1.536724 2.174078 2.170900 0.000000 15 H 2.159862 2.652221 2.330867 1.106571 0.000000 16 H 2.171932 2.347164 3.031574 1.107243 1.764909 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 -0.257138 1.428786 -0.182302 2 1 0 -0.561537 2.417299 -0.515745 3 6 0 -1.370214 0.498092 0.199437 4 1 0 -2.293850 0.758750 -0.352388 5 1 0 -1.600741 0.678571 1.272476 6 6 0 1.379980 -0.330776 0.338870 7 1 0 2.421341 -0.583925 0.065815 8 1 0 1.321952 -0.409803 1.443620 9 6 0 1.026455 1.063884 -0.088060 10 1 0 1.850163 1.728201 -0.325675 11 6 0 0.405716 -1.323813 -0.315942 12 1 0 0.639466 -2.353498 0.006589 13 1 0 0.556376 -1.297753 -1.413672 14 6 0 -1.062802 -1.001138 0.001634 15 1 0 -1.694218 -1.398449 -0.815651 16 1 0 -1.370937 -1.549606 0.912800 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6542263 4.5650796 2.5695163 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4473252635 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: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_1\E1_prodOPT2_pm6_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999834 -0.000854 -0.000653 0.018184 Ang= -2.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.221771072114E-02 A.U. after 12 cycles NFock= 11 Conv=0.19D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000626540 -0.000136929 0.000008317 2 1 0.000070250 -0.000014763 0.000391747 3 6 -0.000347590 0.000035199 -0.000190087 4 1 0.000162626 0.000109212 -0.000365935 5 1 -0.000398795 -0.000101789 -0.000028598 6 6 0.000709808 -0.000035475 -0.000813014 7 1 -0.000217472 0.000161295 0.000044270 8 1 -0.000067508 0.000081367 0.000016696 9 6 -0.000522640 -0.000030770 0.000281116 10 1 -0.000017624 -0.000040553 0.000002514 11 6 -0.000244450 0.000386423 0.000126511 12 1 0.000332285 -0.000282238 -0.000010563 13 1 0.000173076 -0.000198233 0.000101690 14 6 -0.000045448 -0.000280761 0.000530791 15 1 -0.000426946 0.000041961 -0.000004762 16 1 0.000213888 0.000306053 -0.000090692 ------------------------------------------------------------------- Cartesian Forces: Max 0.000813014 RMS 0.000283864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000534031 RMS 0.000159534 Search for a local minimum. Step number 11 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 10 11 DE= -3.11D-04 DEPred=-2.70D-04 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 1.00D+00 DXNew= 6.6956D-01 3.0020D+00 Trust test= 1.15D+00 RLast= 1.00D+00 DXMaxT set to 6.70D-01 ITU= 1 1 0 0 1 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00028 0.00283 0.01255 0.01370 0.01824 Eigenvalues --- 0.02779 0.02956 0.03559 0.04317 0.04618 Eigenvalues --- 0.05018 0.05596 0.06022 0.07695 0.08257 Eigenvalues --- 0.08513 0.08911 0.09708 0.09973 0.11791 Eigenvalues --- 0.12513 0.15955 0.15993 0.19493 0.20193 Eigenvalues --- 0.21717 0.26939 0.27320 0.27893 0.30294 Eigenvalues --- 0.31565 0.32290 0.32447 0.32495 0.32552 Eigenvalues --- 0.32658 0.32934 0.33999 0.35447 0.36149 Eigenvalues --- 0.39740 0.64397 RFO step: Lambda=-7.27366795D-04 EMin=-2.80045857D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.09618268 RMS(Int)= 0.01545623 Iteration 2 RMS(Cart)= 0.01479901 RMS(Int)= 0.00163467 Iteration 3 RMS(Cart)= 0.00018562 RMS(Int)= 0.00162524 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00162524 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05364 -0.00017 0.00000 0.00212 0.00212 2.05575 R2 2.83513 0.00004 0.00000 -0.00161 -0.00202 2.83311 R3 2.52803 -0.00038 0.00000 -0.00329 -0.00255 2.52549 R4 2.09202 0.00004 0.00000 -0.00086 -0.00086 2.09115 R5 2.10187 0.00006 0.00000 -0.00046 -0.00046 2.10141 R6 2.91613 0.00005 0.00000 -0.00143 -0.00291 2.91323 R7 2.08990 -0.00022 0.00000 0.00111 0.00111 2.09101 R8 2.09588 0.00001 0.00000 -0.00161 -0.00161 2.09427 R9 2.83605 -0.00015 0.00000 -0.00380 -0.00254 2.83351 R10 2.90557 0.00001 0.00000 0.00113 0.00201 2.90758 R11 2.04952 -0.00004 0.00000 0.00106 0.00106 2.05058 R12 2.08634 0.00039 0.00000 -0.00312 -0.00312 2.08323 R13 2.09443 -0.00009 0.00000 -0.00104 -0.00104 2.09339 R14 2.90399 0.00053 0.00000 0.00391 0.00303 2.90702 R15 2.09112 0.00017 0.00000 -0.00237 -0.00237 2.08875 R16 2.09239 -0.00027 0.00000 0.00077 0.00077 2.09316 A1 2.02032 -0.00015 0.00000 -0.01591 -0.01390 2.00641 A2 2.13944 -0.00015 0.00000 -0.01105 -0.00903 2.13041 A3 2.12319 0.00030 0.00000 0.02704 0.02301 2.14620 A4 1.92421 0.00001 0.00000 -0.01296 -0.01097 1.91323 A5 1.87400 0.00007 0.00000 -0.00173 0.00074 1.87474 A6 2.00675 -0.00016 0.00000 0.01628 0.00913 2.01588 A7 1.84394 -0.00003 0.00000 0.00239 0.00148 1.84542 A8 1.90823 0.00016 0.00000 -0.00149 0.00112 1.90935 A9 1.89926 -0.00005 0.00000 -0.00341 -0.00197 1.89729 A10 1.85343 0.00002 0.00000 -0.00143 -0.00162 1.85182 A11 1.94367 0.00000 0.00000 -0.00324 -0.00231 1.94136 A12 1.92161 0.00019 0.00000 0.00117 0.00165 1.92326 A13 1.91479 -0.00017 0.00000 -0.00244 -0.00259 1.91220 A14 1.92308 -0.00005 0.00000 -0.00215 -0.00188 1.92119 A15 1.90686 0.00001 0.00000 0.00771 0.00641 1.91327 A16 2.09387 0.00013 0.00000 0.01704 0.01460 2.10847 A17 2.14863 -0.00006 0.00000 -0.00862 -0.00741 2.14123 A18 2.04051 -0.00007 0.00000 -0.00844 -0.00722 2.03329 A19 1.92174 -0.00006 0.00000 -0.00079 0.00049 1.92223 A20 1.89704 -0.00004 0.00000 0.00278 0.00403 1.90107 A21 1.96264 0.00005 0.00000 -0.00875 -0.01305 1.94959 A22 1.85719 -0.00010 0.00000 0.00714 0.00647 1.86366 A23 1.91536 0.00019 0.00000 -0.00082 0.00099 1.91635 A24 1.90673 -0.00005 0.00000 0.00139 0.00211 1.90883 A25 2.00519 -0.00001 0.00000 0.00187 -0.00569 1.99949 A26 1.90692 -0.00017 0.00000 -0.00335 -0.00107 1.90585 A27 1.89687 -0.00005 0.00000 0.00071 0.00299 1.89986 A28 1.89363 0.00011 0.00000 0.00353 0.00613 1.89977 A29 1.90921 0.00009 0.00000 -0.00563 -0.00366 1.90555 A30 1.84537 0.00005 0.00000 0.00299 0.00188 1.84725 D1 0.47563 0.00017 0.00000 0.16260 0.16342 0.63905 D2 -1.52496 0.00015 0.00000 0.16737 0.16687 -1.35809 D3 2.64218 0.00027 0.00000 0.16246 0.16289 2.80507 D4 -2.68904 0.00013 0.00000 0.16590 0.16722 -2.52182 D5 1.59356 0.00012 0.00000 0.17067 0.17068 1.76423 D6 -0.52249 0.00023 0.00000 0.16576 0.16669 -0.35580 D7 -3.10860 0.00000 0.00000 0.00571 0.00611 -3.10249 D8 0.01227 -0.00007 0.00000 0.00426 0.00452 0.01680 D9 0.05766 0.00004 0.00000 0.00220 0.00206 0.05972 D10 -3.10466 -0.00003 0.00000 0.00074 0.00047 -3.10418 D11 0.17979 -0.00026 0.00000 -0.24316 -0.24261 -0.06281 D12 -1.95263 -0.00026 0.00000 -0.24652 -0.24580 -2.19843 D13 2.32486 -0.00020 0.00000 -0.24867 -0.24908 2.07578 D14 2.35475 -0.00024 0.00000 -0.24947 -0.24952 2.10523 D15 0.22233 -0.00024 0.00000 -0.25283 -0.25271 -0.03038 D16 -1.78337 -0.00018 0.00000 -0.25498 -0.25599 -2.03936 D17 -1.92243 -0.00021 0.00000 -0.24929 -0.24823 -2.17066 D18 2.22834 -0.00021 0.00000 -0.25265 -0.25143 1.97691 D19 0.22264 -0.00015 0.00000 -0.25480 -0.25471 -0.03207 D20 2.82451 0.00002 0.00000 -0.07521 -0.07531 2.74920 D21 -0.29761 0.00008 0.00000 -0.07382 -0.07379 -0.37141 D22 -1.41187 -0.00006 0.00000 -0.08046 -0.08029 -1.49216 D23 1.74919 0.00000 0.00000 -0.07907 -0.07878 1.67041 D24 0.69803 -0.00022 0.00000 -0.07979 -0.08021 0.61781 D25 -2.42410 -0.00016 0.00000 -0.07840 -0.07870 -2.50280 D26 1.02355 -0.00006 0.00000 -0.00189 -0.00149 1.02206 D27 -1.00445 0.00012 0.00000 -0.01162 -0.01190 -1.01635 D28 -3.11782 0.00018 0.00000 -0.00965 -0.00891 -3.12674 D29 -1.01506 -0.00016 0.00000 0.00044 0.00062 -1.01444 D30 -3.04306 0.00002 0.00000 -0.00930 -0.00979 -3.05285 D31 1.12675 0.00007 0.00000 -0.00732 -0.00680 1.11995 D32 -3.11990 0.00007 0.00000 -0.00009 0.00094 -3.11897 D33 1.13528 0.00025 0.00000 -0.00983 -0.00947 1.12581 D34 -0.97809 0.00031 0.00000 -0.00786 -0.00648 -0.98457 D35 0.54583 -0.00004 0.00000 0.16935 0.16890 0.71473 D36 2.68541 -0.00020 0.00000 0.16898 0.16823 2.85365 D37 -1.59261 -0.00004 0.00000 0.17145 0.17183 -1.42078 D38 2.69122 0.00005 0.00000 0.16166 0.16126 2.85249 D39 -1.45238 -0.00010 0.00000 0.16129 0.16059 -1.29178 D40 0.55279 0.00006 0.00000 0.16376 0.16419 0.71698 D41 -1.56199 0.00001 0.00000 0.17059 0.17086 -1.39113 D42 0.57760 -0.00015 0.00000 0.17022 0.17019 0.74778 D43 2.58276 0.00001 0.00000 0.17269 0.17378 2.75655 Item Value Threshold Converged? Maximum Force 0.000534 0.000450 NO RMS Force 0.000160 0.000300 YES Maximum Displacement 0.411221 0.001800 NO RMS Displacement 0.105947 0.001200 NO Predicted change in Energy=-7.118686D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.620842 1.305922 -0.141802 2 1 0 -1.170826 2.201142 -0.423822 3 6 0 -1.470015 0.099563 0.125133 4 1 0 -2.325026 0.084233 -0.577196 5 1 0 -1.913502 0.222146 1.137497 6 6 0 1.444197 0.036972 0.318887 7 1 0 2.501217 0.088071 -0.004341 8 1 0 1.465231 -0.093710 1.419193 9 6 0 0.710263 1.299055 -0.022832 10 1 0 1.317561 2.183703 -0.184307 11 6 0 0.744031 -1.163057 -0.342224 12 1 0 1.263517 -2.098620 -0.077399 13 1 0 0.814629 -1.058550 -1.442798 14 6 0 -0.735851 -1.254790 0.067635 15 1 0 -1.261212 -1.923298 -0.638635 16 1 0 -0.809336 -1.744133 1.058611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087858 0.000000 3 C 1.499217 2.192601 0.000000 4 H 2.141573 2.415989 1.106592 0.000000 5 H 2.117107 2.627871 1.112020 1.768769 0.000000 6 C 2.467156 3.474708 2.921317 3.874564 3.461005 7 H 3.353999 4.257339 3.973359 4.860124 4.561964 8 H 2.957596 3.951183 3.213661 4.287573 3.405137 9 C 1.336429 2.124394 2.492848 3.316036 3.064350 10 H 2.128312 2.499948 3.494278 4.222627 4.004328 11 C 2.828233 3.871843 2.591261 3.321153 3.342282 12 H 3.891769 4.953179 3.513577 4.229928 4.117691 13 H 3.056779 3.950435 3.003204 3.451472 3.967468 14 C 2.571835 3.517698 1.541614 2.175838 2.170900 15 H 3.329380 4.131019 2.172304 2.272808 2.860605 16 H 3.283193 4.230068 2.169583 2.883766 2.256471 6 7 8 9 10 6 C 0.000000 7 H 1.106517 0.000000 8 H 1.108239 1.769961 0.000000 9 C 1.499428 2.162022 2.142243 0.000000 10 H 2.208551 2.413525 2.789199 1.085121 0.000000 11 C 1.538626 2.183390 2.183169 2.482971 3.399218 12 H 2.179551 2.513734 2.510008 3.442856 4.283998 13 H 2.167962 2.495691 3.089529 2.754178 3.514106 14 C 2.546446 3.505292 2.831886 2.936249 4.012881 15 H 3.475449 4.313213 3.874989 3.827464 4.870723 16 H 2.966131 3.930216 2.833296 3.569270 4.636424 11 12 13 14 15 11 C 0.000000 12 H 1.102396 0.000000 13 H 1.107776 1.774136 0.000000 14 C 1.538327 2.174985 2.173456 0.000000 15 H 2.164907 2.592293 2.388218 1.105316 0.000000 16 H 2.170930 2.390167 3.060120 1.107651 1.765486 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 -0.347737 1.409583 -0.157169 2 1 0 -0.705678 2.395915 -0.444332 3 6 0 -1.423092 0.404959 0.129177 4 1 0 -2.270023 0.558806 -0.566224 5 1 0 -1.822131 0.624586 1.143633 6 6 0 1.418434 -0.251089 0.300726 7 1 0 2.460315 -0.420257 -0.031304 8 1 0 1.423114 -0.373664 1.402156 9 6 0 0.954912 1.131453 -0.048574 10 1 0 1.728738 1.871621 -0.224166 11 6 0 0.481087 -1.288147 -0.342129 12 1 0 0.800754 -2.307874 -0.071493 13 1 0 0.560738 -1.209949 -1.444267 14 6 0 -0.982152 -1.071440 0.080271 15 1 0 -1.640098 -1.624425 -0.614740 16 1 0 -1.144441 -1.526680 1.076919 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6671748 4.5489416 2.5506074 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.3755845421 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: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_1\E1_prodOPT2_pm6_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999428 0.001090 -0.002220 -0.033735 Ang= 3.88 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.300740430114E-02 A.U. after 12 cycles NFock= 11 Conv=0.50D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000272293 0.000550626 0.000165164 2 1 -0.000035980 0.000333961 0.000506729 3 6 0.000037321 0.000034452 -0.000034999 4 1 -0.000360629 0.000068904 -0.000791025 5 1 -0.000756045 -0.000096417 -0.000126161 6 6 0.000348224 -0.001094471 -0.000840453 7 1 -0.000474282 0.000042466 -0.000112332 8 1 0.000068007 0.000000762 0.000608624 9 6 0.000474790 -0.000164905 -0.000436707 10 1 0.000167188 0.000224357 0.000022791 11 6 -0.001936291 0.001955218 0.000599396 12 1 0.000495007 -0.000901436 -0.000134736 13 1 0.000185997 -0.000330247 0.000103115 14 6 0.001892667 -0.000364834 0.000907343 15 1 -0.000266818 -0.000544383 -0.000196869 16 1 0.000433136 0.000285947 -0.000239882 ------------------------------------------------------------------- Cartesian Forces: Max 0.001955218 RMS 0.000641135 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001334874 RMS 0.000327134 Search for a local minimum. Step number 12 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 DE= -7.90D-04 DEPred=-7.12D-04 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 1.01D+00 DXNew= 1.1261D+00 3.0311D+00 Trust test= 1.11D+00 RLast= 1.01D+00 DXMaxT set to 1.13D+00 ITU= 1 1 1 0 0 1 -1 1 1 1 1 0 Eigenvalues --- -0.00032 0.00297 0.01247 0.01356 0.01831 Eigenvalues --- 0.02833 0.02928 0.03669 0.04349 0.04493 Eigenvalues --- 0.05027 0.05586 0.05997 0.07754 0.08111 Eigenvalues --- 0.08385 0.08976 0.09743 0.10037 0.11796 Eigenvalues --- 0.12491 0.15954 0.15994 0.19648 0.19902 Eigenvalues --- 0.21829 0.26361 0.26977 0.27630 0.30451 Eigenvalues --- 0.31643 0.32195 0.32401 0.32492 0.32554 Eigenvalues --- 0.32653 0.32913 0.33939 0.35440 0.35808 Eigenvalues --- 0.39683 0.64363 Use linear search instead of GDIIS. RFO step: Lambda=-1.21143424D-03 EMin=-3.15791004D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.09616359 RMS(Int)= 0.01497549 Iteration 2 RMS(Cart)= 0.01494009 RMS(Int)= 0.00164981 Iteration 3 RMS(Cart)= 0.00017938 RMS(Int)= 0.00164159 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00164159 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05575 0.00016 0.00000 0.00320 0.00320 2.05896 R2 2.83311 0.00068 0.00000 0.00202 0.00136 2.83446 R3 2.52549 0.00065 0.00000 0.00103 0.00177 2.52725 R4 2.09115 0.00078 0.00000 0.00501 0.00501 2.09617 R5 2.10141 0.00018 0.00000 0.00100 0.00100 2.10242 R6 2.91323 0.00091 0.00000 0.00338 0.00186 2.91509 R7 2.09101 -0.00042 0.00000 -0.00171 -0.00171 2.08931 R8 2.09427 0.00061 0.00000 0.00310 0.00310 2.09737 R9 2.83351 0.00027 0.00000 0.00155 0.00304 2.83655 R10 2.90758 -0.00084 0.00000 -0.00523 -0.00452 2.90307 R11 2.05058 0.00027 0.00000 0.00257 0.00257 2.05315 R12 2.08323 0.00097 0.00000 0.00527 0.00527 2.08850 R13 2.09339 -0.00012 0.00000 0.00013 0.00013 2.09352 R14 2.90702 -0.00133 0.00000 -0.01029 -0.01093 2.89609 R15 2.08875 0.00058 0.00000 0.00309 0.00309 2.09184 R16 2.09316 -0.00037 0.00000 -0.00019 -0.00019 2.09297 A1 2.00641 0.00024 0.00000 -0.00878 -0.00654 1.99988 A2 2.13041 0.00003 0.00000 -0.00722 -0.00499 2.12542 A3 2.14620 -0.00027 0.00000 0.01628 0.01169 2.15789 A4 1.91323 0.00001 0.00000 -0.00787 -0.00560 1.90763 A5 1.87474 0.00021 0.00000 0.00259 0.00510 1.87984 A6 2.01588 -0.00028 0.00000 0.00369 -0.00391 2.01197 A7 1.84542 -0.00015 0.00000 -0.00065 -0.00160 1.84382 A8 1.90935 0.00028 0.00000 0.00332 0.00558 1.91493 A9 1.89729 -0.00006 0.00000 -0.00140 0.00061 1.89791 A10 1.85182 0.00008 0.00000 0.00069 0.00051 1.85233 A11 1.94136 -0.00014 0.00000 -0.00527 -0.00446 1.93690 A12 1.92326 0.00000 0.00000 -0.00133 -0.00072 1.92254 A13 1.91220 -0.00006 0.00000 -0.00174 -0.00177 1.91043 A14 1.92119 -0.00008 0.00000 -0.00080 -0.00068 1.92051 A15 1.91327 0.00019 0.00000 0.00811 0.00682 1.92009 A16 2.10847 -0.00003 0.00000 0.01521 0.01279 2.12126 A17 2.14123 0.00004 0.00000 -0.00750 -0.00633 2.13489 A18 2.03329 0.00000 0.00000 -0.00747 -0.00629 2.02700 A19 1.92223 -0.00013 0.00000 0.00126 0.00266 1.92489 A20 1.90107 0.00001 0.00000 0.00540 0.00633 1.90740 A21 1.94959 0.00041 0.00000 -0.00902 -0.01295 1.93664 A22 1.86366 -0.00014 0.00000 0.00025 -0.00037 1.86329 A23 1.91635 -0.00009 0.00000 0.00046 0.00205 1.91840 A24 1.90883 -0.00008 0.00000 0.00214 0.00289 1.91173 A25 1.99949 0.00020 0.00000 -0.00968 -0.01699 1.98250 A26 1.90585 0.00000 0.00000 0.00271 0.00509 1.91094 A27 1.89986 0.00008 0.00000 0.00757 0.00949 1.90935 A28 1.89977 -0.00021 0.00000 -0.00133 0.00107 1.90084 A29 1.90555 -0.00014 0.00000 -0.00360 -0.00155 1.90400 A30 1.84725 0.00005 0.00000 0.00551 0.00438 1.85163 D1 0.63905 0.00023 0.00000 0.17613 0.17672 0.81576 D2 -1.35809 0.00029 0.00000 0.17950 0.17873 -1.17936 D3 2.80507 0.00040 0.00000 0.17692 0.17670 2.98176 D4 -2.52182 0.00034 0.00000 0.19242 0.19340 -2.32842 D5 1.76423 0.00040 0.00000 0.19580 0.19541 1.95964 D6 -0.35580 0.00051 0.00000 0.19322 0.19338 -0.16242 D7 -3.10249 -0.00007 0.00000 -0.00811 -0.00834 -3.11083 D8 0.01680 -0.00008 0.00000 0.00491 0.00477 0.02156 D9 0.05972 -0.00018 0.00000 -0.02555 -0.02619 0.03353 D10 -3.10418 -0.00020 0.00000 -0.01253 -0.01308 -3.11726 D11 -0.06281 -0.00026 0.00000 -0.24395 -0.24335 -0.30616 D12 -2.19843 -0.00013 0.00000 -0.23748 -0.23673 -2.43516 D13 2.07578 -0.00024 0.00000 -0.24962 -0.25004 1.82574 D14 2.10523 -0.00024 0.00000 -0.24900 -0.24923 1.85600 D15 -0.03038 -0.00010 0.00000 -0.24253 -0.24261 -0.27299 D16 -2.03936 -0.00021 0.00000 -0.25468 -0.25592 -2.29528 D17 -2.17066 -0.00030 0.00000 -0.24875 -0.24778 -2.41844 D18 1.97691 -0.00017 0.00000 -0.24229 -0.24116 1.73575 D19 -0.03207 -0.00027 0.00000 -0.25443 -0.25447 -0.28654 D20 2.74920 -0.00013 0.00000 -0.07360 -0.07370 2.67551 D21 -0.37141 -0.00012 0.00000 -0.08582 -0.08602 -0.45743 D22 -1.49216 -0.00016 0.00000 -0.07697 -0.07680 -1.56896 D23 1.67041 -0.00014 0.00000 -0.08919 -0.08912 1.58129 D24 0.61781 -0.00017 0.00000 -0.07396 -0.07446 0.54335 D25 -2.50280 -0.00015 0.00000 -0.08618 -0.08679 -2.58958 D26 1.02206 -0.00005 0.00000 0.01386 0.01417 1.03623 D27 -1.01635 0.00018 0.00000 0.00969 0.00936 -1.00699 D28 -3.12674 0.00002 0.00000 0.00915 0.00981 -3.11693 D29 -1.01444 -0.00011 0.00000 0.01428 0.01437 -1.00007 D30 -3.05285 0.00013 0.00000 0.01010 0.00956 -3.04329 D31 1.11995 -0.00003 0.00000 0.00956 0.01001 1.12996 D32 -3.11897 -0.00011 0.00000 0.01179 0.01265 -3.10632 D33 1.12581 0.00013 0.00000 0.00761 0.00784 1.13365 D34 -0.98457 -0.00003 0.00000 0.00707 0.00829 -0.97629 D35 0.71473 0.00018 0.00000 0.15531 0.15443 0.86916 D36 2.85365 0.00016 0.00000 0.15108 0.15011 3.00376 D37 -1.42078 0.00004 0.00000 0.15496 0.15507 -1.26571 D38 2.85249 0.00023 0.00000 0.15109 0.15048 3.00297 D39 -1.29178 0.00021 0.00000 0.14687 0.14616 -1.14562 D40 0.71698 0.00009 0.00000 0.15075 0.15112 0.86810 D41 -1.39113 -0.00004 0.00000 0.15290 0.15291 -1.23822 D42 0.74778 -0.00006 0.00000 0.14868 0.14859 0.89638 D43 2.75655 -0.00018 0.00000 0.15256 0.15355 2.91010 Item Value Threshold Converged? Maximum Force 0.001335 0.000450 NO RMS Force 0.000327 0.000300 NO Maximum Displacement 0.387724 0.001800 NO RMS Displacement 0.105733 0.001200 NO Predicted change in Energy=-1.095272D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.620244 1.311359 -0.094188 2 1 0 -1.165338 2.229959 -0.309058 3 6 0 -1.483289 0.093402 0.052564 4 1 0 -2.212718 0.058192 -0.782371 5 1 0 -2.090543 0.218291 0.976369 6 6 0 1.460480 0.019690 0.285216 7 1 0 2.494024 0.082671 -0.102345 8 1 0 1.550821 -0.141562 1.379598 9 6 0 0.711443 1.294751 0.027786 10 1 0 1.314152 2.194368 -0.060914 11 6 0 0.723648 -1.162767 -0.362008 12 1 0 1.251954 -2.108842 -0.144597 13 1 0 0.729622 -1.039266 -1.462929 14 6 0 -0.723172 -1.246302 0.136418 15 1 0 -1.261587 -2.013857 -0.452062 16 1 0 -0.725216 -1.605439 1.184123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089552 0.000000 3 C 1.499934 2.190146 0.000000 4 H 2.140093 2.457153 1.109244 0.000000 5 H 2.121949 2.560300 1.112551 1.770232 0.000000 6 C 2.478259 3.483300 2.953869 3.825390 3.623107 7 H 3.347896 4.247883 3.980343 4.755676 4.711717 8 H 2.999424 3.981607 3.319947 4.344909 3.681252 9 C 1.337364 2.123767 2.502140 3.276607 3.147969 10 H 2.126664 2.492130 3.500373 4.185996 4.070969 11 C 2.828263 3.883512 2.573014 3.207755 3.408554 12 H 3.899415 4.969461 3.517144 4.136030 4.224263 13 H 3.036614 3.950965 2.911465 3.213244 3.935092 14 C 2.570097 3.532471 1.542600 2.182802 2.172614 15 H 3.405357 4.247316 2.178151 2.303724 2.776701 16 H 3.186347 4.139272 2.177421 2.974462 2.287634 6 7 8 9 10 6 C 0.000000 7 H 1.105614 0.000000 8 H 1.109881 1.770894 0.000000 9 C 1.501036 2.159553 2.143583 0.000000 10 H 2.206908 2.419315 2.754570 1.086479 0.000000 11 C 1.536237 2.180085 2.181803 2.488269 3.421945 12 H 2.181483 2.519375 2.506527 3.450553 4.304473 13 H 2.170611 2.494604 3.091957 2.769512 3.572634 14 C 2.528480 3.489058 2.817266 2.920081 4.003478 15 H 3.476859 4.315362 3.843190 3.882009 4.949403 16 H 2.868161 3.855933 2.713206 3.436890 4.488616 11 12 13 14 15 11 C 0.000000 12 H 1.105184 0.000000 13 H 1.107843 1.776183 0.000000 14 C 1.532545 2.173492 2.170573 0.000000 15 H 2.161857 2.534057 2.436513 1.106952 0.000000 16 H 2.164644 2.434771 3.073107 1.107551 1.769633 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 -0.467189 1.380227 -0.123790 2 1 0 -0.902250 2.353108 -0.350393 3 6 0 -1.466690 0.276619 0.057456 4 1 0 -2.206921 0.313216 -0.767857 5 1 0 -2.041615 0.489868 0.985765 6 6 0 1.450463 -0.142868 0.256422 7 1 0 2.478557 -0.210544 -0.144609 8 1 0 1.536536 -0.293624 1.352642 9 6 0 0.854684 1.207385 -0.017394 10 1 0 1.558712 2.027041 -0.131164 11 6 0 0.569208 -1.240833 -0.358304 12 1 0 0.984371 -2.238942 -0.128415 13 1 0 0.574178 -1.139143 -1.461459 14 6 0 -0.870059 -1.142308 0.158897 15 1 0 -1.504181 -1.850947 -0.407726 16 1 0 -0.899886 -1.479362 1.213494 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6780822 4.5500564 2.5449055 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.3724047413 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: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_1\E1_prodOPT2_pm6_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999086 0.001911 -0.002862 -0.042616 Ang= 4.90 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.418077592511E-02 A.U. after 13 cycles NFock= 12 Conv=0.37D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000917199 0.000057804 -0.000191750 2 1 0.000248995 -0.000158135 0.000727581 3 6 -0.000423413 -0.000737077 0.000562497 4 1 0.000916690 -0.000059861 -0.000248277 5 1 -0.000505552 -0.000462594 -0.000755592 6 6 0.000105605 0.000473388 -0.000498726 7 1 0.000163131 0.000189648 -0.000159167 8 1 0.000123318 0.000338324 -0.000100676 9 6 -0.000521907 -0.000418883 0.000264189 10 1 0.000013800 -0.000156289 0.000059184 11 6 0.000614342 0.000183715 -0.000278984 12 1 0.000125280 0.000187982 -0.000429541 13 1 0.000414155 -0.000299775 0.000088357 14 6 -0.001280765 0.000074731 0.000355761 15 1 -0.000666134 0.000215994 0.000776646 16 1 -0.000244743 0.000571026 -0.000171501 ------------------------------------------------------------------- Cartesian Forces: Max 0.001280765 RMS 0.000456787 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001854810 RMS 0.000367867 Search for a local minimum. Step number 13 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 12 13 DE= -1.17D-03 DEPred=-1.10D-03 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 1.00D+00 DXNew= 1.8938D+00 3.0083D+00 Trust test= 1.07D+00 RLast= 1.00D+00 DXMaxT set to 1.89D+00 ITU= 1 1 1 1 0 0 1 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.02502 0.00066 0.00923 0.01281 0.01423 Eigenvalues --- 0.02099 0.03013 0.03433 0.04068 0.04596 Eigenvalues --- 0.05072 0.05369 0.05904 0.07050 0.08046 Eigenvalues --- 0.08970 0.09588 0.09643 0.11707 0.12258 Eigenvalues --- 0.12660 0.15269 0.15962 0.16482 0.19393 Eigenvalues --- 0.19898 0.24935 0.27494 0.28309 0.30692 Eigenvalues --- 0.31923 0.32328 0.32446 0.32542 0.32603 Eigenvalues --- 0.32859 0.33702 0.34688 0.35439 0.37934 Eigenvalues --- 0.43964 0.63379 RFO step: Lambda=-2.53300970D-02 EMin=-2.50197683D-02 I= 1 Eig= -2.50D-02 Dot1= 1.68D-03 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.68D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -3.80D-05. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.08634943 RMS(Int)= 0.00351436 Iteration 2 RMS(Cart)= 0.00342066 RMS(Int)= 0.00157119 Iteration 3 RMS(Cart)= 0.00000675 RMS(Int)= 0.00157118 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00157118 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05896 -0.00040 0.00000 -0.02370 -0.02370 2.03526 R2 2.83446 0.00041 0.00000 -0.00517 -0.00427 2.83020 R3 2.52725 -0.00067 0.00000 -0.04241 -0.04154 2.48571 R4 2.09617 -0.00041 0.00000 -0.06278 -0.06278 2.03339 R5 2.10242 -0.00040 0.00000 -0.03928 -0.03928 2.06314 R6 2.91509 -0.00119 0.00000 -0.12776 -0.12791 2.78718 R7 2.08931 0.00022 0.00000 0.03583 0.03583 2.12514 R8 2.09737 -0.00014 0.00000 -0.03493 -0.03493 2.06244 R9 2.83655 -0.00088 0.00000 -0.08231 -0.08214 2.75441 R10 2.90307 0.00030 0.00000 0.06159 0.06145 2.96451 R11 2.05315 -0.00013 0.00000 -0.01194 -0.01194 2.04120 R12 2.08850 -0.00019 0.00000 -0.07979 -0.07979 2.00871 R13 2.09352 -0.00012 0.00000 -0.02282 -0.02282 2.07070 R14 2.89609 0.00185 0.00000 0.18684 0.18543 3.08152 R15 2.09184 -0.00024 0.00000 -0.05888 -0.05888 2.03296 R16 2.09297 -0.00035 0.00000 -0.01505 -0.01505 2.07792 A1 1.99988 -0.00013 0.00000 -0.03032 -0.03084 1.96904 A2 2.12542 -0.00038 0.00000 -0.03984 -0.04020 2.08522 A3 2.15789 0.00051 0.00000 0.07005 0.06998 2.22787 A4 1.90763 -0.00001 0.00000 -0.00759 -0.00810 1.89953 A5 1.87984 0.00033 0.00000 0.05642 0.05704 1.93688 A6 2.01197 -0.00008 0.00000 -0.00646 -0.00723 2.00474 A7 1.84382 0.00001 0.00000 -0.00224 -0.00272 1.84110 A8 1.91493 -0.00003 0.00000 -0.01977 -0.01912 1.89581 A9 1.89791 -0.00021 0.00000 -0.01868 -0.01952 1.87839 A10 1.85233 -0.00005 0.00000 -0.01871 -0.01942 1.83291 A11 1.93690 0.00006 0.00000 0.01345 0.01353 1.95043 A12 1.92254 0.00021 0.00000 0.03623 0.03545 1.95799 A13 1.91043 -0.00026 0.00000 -0.06087 -0.06061 1.84982 A14 1.92051 0.00020 0.00000 0.01515 0.01629 1.93680 A15 1.92009 -0.00014 0.00000 0.01308 0.01063 1.93072 A16 2.12126 0.00016 0.00000 0.00260 0.00155 2.12282 A17 2.13489 0.00003 0.00000 0.01179 0.01148 2.14637 A18 2.02700 -0.00019 0.00000 -0.01488 -0.01536 2.01163 A19 1.92489 -0.00011 0.00000 -0.03285 -0.03231 1.89258 A20 1.90740 -0.00007 0.00000 0.00663 0.00697 1.91436 A21 1.93664 0.00011 0.00000 0.00638 0.00402 1.94066 A22 1.86329 -0.00022 0.00000 -0.04059 -0.04145 1.82184 A23 1.91840 0.00026 0.00000 0.04443 0.04568 1.96408 A24 1.91173 0.00001 0.00000 0.01438 0.01458 1.92630 A25 1.98250 -0.00033 0.00000 -0.01956 -0.02002 1.96248 A26 1.91094 -0.00022 0.00000 -0.09066 -0.08967 1.82128 A27 1.90935 -0.00031 0.00000 -0.04537 -0.04567 1.86368 A28 1.90084 0.00047 0.00000 0.10004 0.09872 1.99956 A29 1.90400 0.00056 0.00000 0.11572 0.11425 2.01825 A30 1.85163 -0.00014 0.00000 -0.06229 -0.07341 1.77822 D1 0.81576 0.00046 0.00000 0.10961 0.11047 0.92623 D2 -1.17936 0.00028 0.00000 0.08629 0.08706 -1.09230 D3 2.98176 0.00036 0.00000 0.07235 0.07378 3.05555 D4 -2.32842 0.00044 0.00000 0.06231 0.06279 -2.26563 D5 1.95964 0.00025 0.00000 0.03899 0.03938 1.99902 D6 -0.16242 0.00033 0.00000 0.02504 0.02610 -0.13632 D7 -3.11083 -0.00002 0.00000 0.01594 0.01785 -3.09297 D8 0.02156 -0.00012 0.00000 -0.05129 -0.05030 -0.02873 D9 0.03353 0.00001 0.00000 0.06652 0.06831 0.10185 D10 -3.11726 -0.00009 0.00000 -0.00072 0.00016 -3.11710 D11 -0.30616 -0.00024 0.00000 -0.04752 -0.04660 -0.35276 D12 -2.43516 -0.00045 0.00000 -0.09647 -0.09487 -2.53003 D13 1.82574 0.00002 0.00000 0.05496 0.05277 1.87852 D14 1.85600 -0.00034 0.00000 -0.07850 -0.07744 1.77856 D15 -0.27299 -0.00054 0.00000 -0.12745 -0.12571 -0.39871 D16 -2.29528 -0.00008 0.00000 0.02398 0.02194 -2.27334 D17 -2.41844 -0.00045 0.00000 -0.10226 -0.10092 -2.51936 D18 1.73575 -0.00066 0.00000 -0.15121 -0.14919 1.58655 D19 -0.28654 -0.00020 0.00000 0.00022 -0.00154 -0.28808 D20 2.67551 -0.00006 0.00000 -0.04978 -0.04947 2.62604 D21 -0.45743 0.00004 0.00000 0.01339 0.01361 -0.44381 D22 -1.56896 -0.00025 0.00000 -0.10174 -0.10093 -1.66989 D23 1.58129 -0.00015 0.00000 -0.03857 -0.03785 1.54344 D24 0.54335 -0.00027 0.00000 -0.11353 -0.11238 0.43097 D25 -2.58958 -0.00017 0.00000 -0.05036 -0.04930 -2.63888 D26 1.03623 -0.00009 0.00000 0.01347 0.01400 1.05023 D27 -1.00699 0.00028 0.00000 0.07794 0.07777 -0.92922 D28 -3.11693 0.00024 0.00000 0.05161 0.05218 -3.06475 D29 -1.00007 -0.00027 0.00000 0.00581 0.00602 -0.99404 D30 -3.04329 0.00010 0.00000 0.07028 0.06979 -2.97349 D31 1.12996 0.00006 0.00000 0.04395 0.04420 1.17417 D32 -3.10632 0.00002 0.00000 0.06334 0.06418 -3.04214 D33 1.13365 0.00039 0.00000 0.12781 0.12795 1.26160 D34 -0.97629 0.00036 0.00000 0.10147 0.10236 -0.87393 D35 0.86916 -0.00005 0.00000 -0.01995 -0.01995 0.84921 D36 3.00376 -0.00022 0.00000 -0.07655 -0.07890 2.92486 D37 -1.26571 0.00018 0.00000 -0.03319 -0.03191 -1.29762 D38 3.00297 0.00007 0.00000 -0.02687 -0.02660 2.97637 D39 -1.14562 -0.00010 0.00000 -0.08347 -0.08556 -1.23118 D40 0.86810 0.00029 0.00000 -0.04012 -0.03857 0.82953 D41 -1.23822 -0.00004 0.00000 -0.04175 -0.04117 -1.27939 D42 0.89638 -0.00021 0.00000 -0.09836 -0.10012 0.79625 D43 2.91010 0.00019 0.00000 -0.05500 -0.05314 2.85697 Item Value Threshold Converged? Maximum Force 0.001855 0.000450 NO RMS Force 0.000368 0.000300 NO Maximum Displacement 0.365073 0.001800 NO RMS Displacement 0.086284 0.001200 NO Predicted change in Energy=-6.368051D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.582632 1.245478 -0.065058 2 1 0 -1.121021 2.163166 -0.232223 3 6 0 -1.484436 0.054814 0.044960 4 1 0 -2.126783 0.024642 -0.817771 5 1 0 -2.152926 0.148824 0.903003 6 6 0 1.506879 0.059178 0.238652 7 1 0 2.545369 0.169195 -0.178609 8 1 0 1.645743 -0.062970 1.314263 9 6 0 0.725329 1.277973 0.070626 10 1 0 1.301639 2.188562 -0.003110 11 6 0 0.750010 -1.171255 -0.373041 12 1 0 1.300316 -2.051663 -0.145146 13 1 0 0.772389 -1.111785 -1.466966 14 6 0 -0.789428 -1.240968 0.160214 15 1 0 -1.418007 -1.929390 -0.376718 16 1 0 -0.918405 -1.579153 1.198526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077013 0.000000 3 C 1.497676 2.157325 0.000000 4 H 2.107468 2.434689 1.076022 0.000000 5 H 2.146070 2.532023 1.091767 1.725447 0.000000 6 C 2.421901 3.399168 2.997582 3.784273 3.720695 7 H 3.309935 4.173873 4.037622 4.717884 4.821232 8 H 2.929201 3.873278 3.379797 4.334190 3.826732 9 C 1.315382 2.069854 2.525835 3.239543 3.201903 10 H 2.108014 2.433602 3.509616 4.135251 4.112857 11 C 2.776938 3.826088 2.582773 3.147045 3.434812 12 H 3.797769 4.861609 3.496888 4.063062 4.226777 13 H 3.059104 3.979308 2.956371 3.180899 3.970309 14 C 2.505179 3.442686 1.474913 2.084884 2.083839 15 H 3.297691 4.105861 2.029603 2.124884 2.548875 16 H 3.112543 4.011613 2.078690 2.845661 2.144126 6 7 8 9 10 6 C 0.000000 7 H 1.124577 0.000000 8 H 1.091395 1.758379 0.000000 9 C 1.457571 2.145706 2.047419 0.000000 10 H 2.152870 2.378131 2.631211 1.080158 0.000000 11 C 1.568753 2.248983 2.208536 2.489211 3.424838 12 H 2.155370 2.546269 2.490802 3.385800 4.242603 13 H 2.195396 2.538549 3.098064 2.842068 3.649010 14 C 2.639991 3.636513 2.941015 2.940677 4.020063 15 H 3.589992 4.489060 3.966045 3.883451 4.949100 16 H 3.080176 4.117153 2.981117 3.483847 4.535217 11 12 13 14 15 11 C 0.000000 12 H 1.062963 0.000000 13 H 1.095768 1.705663 0.000000 14 C 1.630672 2.262190 2.259131 0.000000 15 H 2.296755 2.730908 2.579719 1.075794 0.000000 16 H 2.328049 2.636559 3.190934 1.099589 1.689279 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 -0.166709 1.380037 -0.130892 2 1 0 -0.388270 2.413808 -0.336285 3 6 0 -1.398063 0.540585 0.017839 4 1 0 -2.021693 0.682253 -0.847517 5 1 0 -1.997866 0.873626 0.867119 6 6 0 1.442223 -0.393506 0.231720 7 1 0 2.459944 -0.633350 -0.182274 8 1 0 1.541204 -0.512321 1.312104 9 6 0 1.085163 1.002535 0.012426 10 1 0 1.919377 1.680758 -0.091700 11 6 0 0.331865 -1.343898 -0.338233 12 1 0 0.576849 -2.343788 -0.073480 13 1 0 0.365940 -1.336166 -1.433444 14 6 0 -1.147731 -0.903085 0.186715 15 1 0 -1.964623 -1.377384 -0.328126 16 1 0 -1.371351 -1.143444 1.236151 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9256048 4.3366903 2.5313089 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.6280097443 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: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_1\E1_prodOPT2_pm6_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994870 0.008233 0.005574 0.100673 Ang= 11.61 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.164738302059E-01 A.U. after 13 cycles NFock= 12 Conv=0.45D-08 -V/T= 1.0008 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 -0.032627258 0.011782479 0.003831156 2 1 -0.006467815 0.008375943 -0.001641886 3 6 0.001814218 0.034976279 -0.001779235 4 1 -0.013664116 0.004221918 -0.017141256 5 1 -0.007893517 0.008592690 0.009267821 6 6 0.008369558 -0.030878306 -0.005685675 7 1 -0.009598641 -0.004833646 -0.000237657 8 1 0.003639252 -0.008764417 0.010853832 9 6 0.013366446 0.014394859 -0.010939736 10 1 0.001103863 0.007087747 0.000646191 11 6 -0.031577150 0.017134811 0.020698151 12 1 0.002930719 -0.017610021 0.008299196 13 1 -0.006093994 0.003717740 -0.001937873 14 6 0.054848933 -0.022015178 -0.004632440 15 1 0.004913521 -0.021118452 -0.014161133 16 1 0.016935980 -0.005064447 0.004560544 ------------------------------------------------------------------- Cartesian Forces: Max 0.054848933 RMS 0.015745042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.063485336 RMS 0.012078446 Search for a local minimum. Step number 14 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 14 13 ITU= 0 1 1 1 1 0 0 1 -1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.96319. Iteration 1 RMS(Cart)= 0.08208373 RMS(Int)= 0.00299227 Iteration 2 RMS(Cart)= 0.00332954 RMS(Int)= 0.00005597 Iteration 3 RMS(Cart)= 0.00000765 RMS(Int)= 0.00005535 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005535 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03526 0.01062 0.02282 0.00000 0.02282 2.05808 R2 2.83020 0.00015 0.00411 0.00000 0.00408 2.83428 R3 2.48571 0.02882 0.04001 0.00000 0.03998 2.52569 R4 2.03339 0.02178 0.06047 0.00000 0.06047 2.09386 R5 2.06314 0.01286 0.03783 0.00000 0.03783 2.10097 R6 2.78718 0.06349 0.12320 0.00000 0.12321 2.91039 R7 2.12514 -0.00925 -0.03451 0.00000 -0.03451 2.09063 R8 2.06244 0.01214 0.03365 0.00000 0.03365 2.09608 R9 2.75441 0.03733 0.07911 0.00000 0.07911 2.83352 R10 2.96451 -0.01691 -0.05918 0.00000 -0.05918 2.90533 R11 2.04120 0.00652 0.01150 0.00000 0.01150 2.05271 R12 2.00871 0.01788 0.07685 0.00000 0.07685 2.08556 R13 2.07070 0.00201 0.02198 0.00000 0.02198 2.09268 R14 3.08152 -0.05150 -0.17861 0.00000 -0.17856 2.90297 R15 2.03296 0.01771 0.05671 0.00000 0.05671 2.08967 R16 2.07792 0.00388 0.01449 0.00000 0.01449 2.09241 A1 1.96904 0.00802 0.02970 0.00000 0.02972 1.99876 A2 2.08522 0.01067 0.03872 0.00000 0.03874 2.12396 A3 2.22787 -0.01861 -0.06741 0.00000 -0.06741 2.16046 A4 1.89953 -0.00295 0.00780 0.00000 0.00782 1.90735 A5 1.93688 -0.00472 -0.05494 0.00000 -0.05496 1.88192 A6 2.00474 -0.00024 0.00696 0.00000 0.00698 2.01173 A7 1.84110 -0.00101 0.00262 0.00000 0.00263 1.84374 A8 1.89581 0.00397 0.01841 0.00000 0.01839 1.91420 A9 1.87839 0.00508 0.01880 0.00000 0.01883 1.89722 A10 1.83291 0.00234 0.01870 0.00000 0.01873 1.85164 A11 1.95043 -0.00226 -0.01303 0.00000 -0.01303 1.93739 A12 1.95799 -0.00536 -0.03414 0.00000 -0.03412 1.92387 A13 1.84982 0.00437 0.05838 0.00000 0.05837 1.90819 A14 1.93680 -0.00710 -0.01569 0.00000 -0.01573 1.92107 A15 1.93072 0.00799 -0.01024 0.00000 -0.01015 1.92057 A16 2.12282 -0.00098 -0.00150 0.00000 -0.00146 2.12136 A17 2.14637 -0.00238 -0.01105 0.00000 -0.01104 2.13533 A18 2.01163 0.00344 0.01479 0.00000 0.01481 2.02644 A19 1.89258 0.00078 0.03112 0.00000 0.03110 1.92368 A20 1.91436 0.00044 -0.00671 0.00000 -0.00672 1.90764 A21 1.94066 0.00515 -0.00387 0.00000 -0.00379 1.93687 A22 1.82184 0.00391 0.03993 0.00000 0.03996 1.86180 A23 1.96408 -0.00690 -0.04400 0.00000 -0.04404 1.92004 A24 1.92630 -0.00340 -0.01404 0.00000 -0.01405 1.91226 A25 1.96248 0.00759 0.01928 0.00000 0.01931 1.98179 A26 1.82128 0.00734 0.08637 0.00000 0.08635 1.90762 A27 1.86368 0.00720 0.04399 0.00000 0.04401 1.90770 A28 1.99956 -0.01173 -0.09508 0.00000 -0.09506 1.90450 A29 2.01825 -0.01392 -0.11005 0.00000 -0.11001 1.90824 A30 1.77822 0.00599 0.07070 0.00000 0.07110 1.84932 D1 0.92623 -0.00325 -0.10640 0.00000 -0.10643 0.81980 D2 -1.09230 0.00237 -0.08386 0.00000 -0.08388 -1.17618 D3 3.05555 -0.00048 -0.07107 0.00000 -0.07112 2.98443 D4 -2.26563 -0.00095 -0.06048 0.00000 -0.06049 -2.32612 D5 1.99902 0.00468 -0.03793 0.00000 -0.03794 1.96108 D6 -0.13632 0.00182 -0.02514 0.00000 -0.02518 -0.16149 D7 -3.09297 -0.00154 -0.01720 0.00000 -0.01727 -3.11024 D8 -0.02873 -0.00015 0.04845 0.00000 0.04841 0.01968 D9 0.10185 -0.00384 -0.06580 0.00000 -0.06587 0.03598 D10 -3.11710 -0.00245 -0.00016 0.00000 -0.00019 -3.11729 D11 -0.35276 0.00071 0.04489 0.00000 0.04486 -0.30791 D12 -2.53003 0.00568 0.09138 0.00000 0.09134 -2.43870 D13 1.87852 -0.00646 -0.05083 0.00000 -0.05076 1.82775 D14 1.77856 -0.00027 0.07459 0.00000 0.07455 1.85311 D15 -0.39871 0.00470 0.12109 0.00000 0.12103 -0.27767 D16 -2.27334 -0.00744 -0.02113 0.00000 -0.02107 -2.29441 D17 -2.51936 0.00310 0.09721 0.00000 0.09716 -2.42220 D18 1.58655 0.00807 0.14370 0.00000 0.14364 1.73019 D19 -0.28808 -0.00408 0.00149 0.00000 0.00154 -0.28654 D20 2.62604 -0.00302 0.04764 0.00000 0.04764 2.67368 D21 -0.44381 -0.00408 -0.01311 0.00000 -0.01312 -0.45693 D22 -1.66989 0.00111 0.09722 0.00000 0.09719 -1.57270 D23 1.54344 0.00005 0.03646 0.00000 0.03643 1.57987 D24 0.43097 -0.00037 0.10824 0.00000 0.10821 0.53918 D25 -2.63888 -0.00143 0.04749 0.00000 0.04745 -2.59143 D26 1.05023 0.00129 -0.01348 0.00000 -0.01350 1.03672 D27 -0.92922 -0.00398 -0.07491 0.00000 -0.07490 -1.00413 D28 -3.06475 -0.00343 -0.05026 0.00000 -0.05028 -3.11503 D29 -0.99404 0.00643 -0.00580 0.00000 -0.00581 -0.99985 D30 -2.97349 0.00116 -0.06723 0.00000 -0.06721 -3.04070 D31 1.17417 0.00170 -0.04258 0.00000 -0.04259 1.13158 D32 -3.04214 0.00042 -0.06181 0.00000 -0.06184 -3.10398 D33 1.26160 -0.00485 -0.12324 0.00000 -0.12325 1.13835 D34 -0.87393 -0.00431 -0.09859 0.00000 -0.09862 -0.97255 D35 0.84921 0.00125 0.01921 0.00000 0.01921 0.86843 D36 2.92486 0.00811 0.07600 0.00000 0.07609 3.00094 D37 -1.29762 -0.00380 0.03074 0.00000 0.03068 -1.26694 D38 2.97637 0.00110 0.02562 0.00000 0.02561 3.00198 D39 -1.23118 0.00796 0.08241 0.00000 0.08249 -1.14869 D40 0.82953 -0.00395 0.03715 0.00000 0.03708 0.86662 D41 -1.27939 -0.00048 0.03965 0.00000 0.03963 -1.23975 D42 0.79625 0.00638 0.09644 0.00000 0.09651 0.89277 D43 2.85697 -0.00552 0.05118 0.00000 0.05110 2.90807 Item Value Threshold Converged? Maximum Force 0.063485 0.000450 NO RMS Force 0.012078 0.000300 NO Maximum Displacement 0.351483 0.001800 NO RMS Displacement 0.083075 0.001200 NO Predicted change in Energy=-2.109627D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.618872 1.308984 -0.093117 2 1 0 -1.163722 2.227587 -0.306248 3 6 0 -1.483338 0.091993 0.052266 4 1 0 -2.209559 0.057016 -0.783849 5 1 0 -2.092961 0.215658 0.973750 6 6 0 1.462294 0.021163 0.283470 7 1 0 2.496072 0.085831 -0.105178 8 1 0 1.554480 -0.138659 1.377217 9 6 0 0.711962 1.294247 0.029374 10 1 0 1.313697 2.194289 -0.058764 11 6 0 0.724629 -1.163050 -0.362437 12 1 0 1.253797 -2.106716 -0.144547 13 1 0 0.731196 -1.041944 -1.463174 14 6 0 -0.725620 -1.246133 0.137294 15 1 0 -1.267611 -2.010937 -0.449328 16 1 0 -0.732408 -1.604680 1.184871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089091 0.000000 3 C 1.499835 2.188938 0.000000 4 H 2.138884 2.456269 1.108021 0.000000 5 H 2.122853 2.559246 1.111786 1.768593 0.000000 6 C 2.476196 3.480234 2.955540 3.823998 3.626866 7 H 3.346509 4.245191 3.982528 4.754408 4.715948 8 H 2.996833 3.977662 3.322203 4.344708 3.686754 9 C 1.336540 2.121781 2.503054 3.275264 3.150047 10 H 2.125974 2.489972 3.500768 4.184139 4.072639 11 C 2.826390 3.881424 2.573369 3.205560 3.409553 12 H 3.895708 4.965554 3.516385 4.133435 4.224311 13 H 3.037532 3.952092 2.913165 3.212046 3.936500 14 C 2.567704 3.529220 1.540112 2.179169 2.169358 15 H 3.401415 4.242210 2.172659 2.296867 2.768408 16 H 3.183643 4.134699 2.173796 2.969692 2.282391 6 7 8 9 10 6 C 0.000000 7 H 1.106312 0.000000 8 H 1.109200 1.770448 0.000000 9 C 1.499435 2.159033 2.140032 0.000000 10 H 2.204922 2.417801 2.750030 1.086246 0.000000 11 C 1.537435 2.182635 2.182756 2.488370 3.422126 12 H 2.180491 2.520329 2.505877 3.448243 4.302277 13 H 2.171513 2.496161 3.092174 2.772338 3.575595 14 C 2.532662 3.494599 2.821837 2.920927 4.004218 15 H 3.481207 4.322058 3.847842 3.882280 4.949709 16 H 2.876214 3.865894 2.723246 3.438772 4.490584 11 12 13 14 15 11 C 0.000000 12 H 1.103630 0.000000 13 H 1.107399 1.773592 0.000000 14 C 1.536183 2.176725 2.173823 0.000000 15 H 2.166906 2.541567 2.441733 1.105805 0.000000 16 H 2.170751 2.442213 3.077491 1.107258 1.766945 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 -0.434969 1.388165 -0.124033 2 1 0 -0.847540 2.370469 -0.349827 3 6 0 -1.460543 0.308679 0.056006 4 1 0 -2.196087 0.361166 -0.770994 5 1 0 -2.033591 0.534594 0.981557 6 6 0 1.448502 -0.173906 0.255468 7 1 0 2.475492 -0.263457 -0.146029 8 1 0 1.532532 -0.324658 1.351158 9 6 0 0.882026 1.187558 -0.016243 10 1 0 1.603564 1.991588 -0.129593 11 6 0 0.541969 -1.253708 -0.357666 12 1 0 0.935543 -2.258509 -0.126423 13 1 0 0.550125 -1.155380 -1.460660 14 6 0 -0.898317 -1.121371 0.159946 15 1 0 -1.551083 -1.812636 -0.404726 16 1 0 -0.940977 -1.455673 1.214670 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6864116 4.5421094 2.5443787 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.3783714810 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Lowest energy guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_1\E1_prodOPT2_pm6_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999936 0.000260 0.000224 0.011285 Ang= 1.29 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995946 -0.008014 -0.005284 -0.089440 Ang= -10.32 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.421150394419E-02 A.U. after 9 cycles NFock= 8 Conv=0.29D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000249324 0.000515937 -0.000030666 2 1 0.000010995 0.000142949 0.000629719 3 6 -0.000274331 0.000265584 0.000493978 4 1 0.000366630 0.000076580 -0.000794856 5 1 -0.000728344 -0.000142672 -0.000397891 6 6 0.000252029 -0.000635265 -0.000676252 7 1 -0.000220946 0.000006458 -0.000171557 8 1 0.000210979 0.000006971 0.000274213 9 6 0.000039737 -0.000017671 -0.000172325 10 1 0.000059315 0.000099179 0.000073106 11 6 -0.000955568 0.000732116 0.000734698 12 1 0.000163254 -0.000435083 -0.000141847 13 1 0.000165211 -0.000156044 0.000057212 14 6 0.001033464 -0.000441556 -0.000013053 15 1 -0.000320198 -0.000447884 0.000267616 16 1 0.000447098 0.000430400 -0.000132095 ------------------------------------------------------------------- Cartesian Forces: Max 0.001033464 RMS 0.000411060 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000817257 RMS 0.000232966 Search for a local minimum. Step number 15 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 14 13 15 ITU= 0 0 1 1 1 1 0 0 1 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00065 0.00755 0.01280 0.01419 0.01963 Eigenvalues --- 0.02988 0.03058 0.04064 0.04537 0.04606 Eigenvalues --- 0.05250 0.05815 0.07024 0.08049 0.08779 Eigenvalues --- 0.09146 0.09629 0.09962 0.11739 0.12252 Eigenvalues --- 0.13453 0.15962 0.16063 0.19397 0.19882 Eigenvalues --- 0.23248 0.26405 0.27550 0.30655 0.31677 Eigenvalues --- 0.32324 0.32432 0.32542 0.32603 0.32858 Eigenvalues --- 0.33628 0.34681 0.35187 0.35598 0.39208 Eigenvalues --- 0.47424 0.64789 RFO step: Lambda=-8.14439146D-04 EMin= 6.46964947D-04 Quartic linear search produced a step of -0.00470. Iteration 1 RMS(Cart)= 0.07182858 RMS(Int)= 0.00305057 Iteration 2 RMS(Cart)= 0.00361530 RMS(Int)= 0.00072713 Iteration 3 RMS(Cart)= 0.00000362 RMS(Int)= 0.00072712 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00072712 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05808 -0.00001 0.00000 -0.00020 -0.00020 2.05788 R2 2.83428 0.00040 0.00000 0.00165 0.00139 2.83567 R3 2.52569 0.00035 0.00001 0.00019 0.00060 2.52630 R4 2.09386 0.00036 0.00001 0.00083 0.00084 2.09469 R5 2.10097 0.00005 0.00001 -0.00038 -0.00037 2.10060 R6 2.91039 0.00082 0.00002 -0.00491 -0.00560 2.90479 R7 2.09063 -0.00015 -0.00001 0.00010 0.00009 2.09072 R8 2.09608 0.00029 0.00001 -0.00015 -0.00015 2.09594 R9 2.83352 0.00037 0.00001 0.00202 0.00274 2.83626 R10 2.90533 -0.00045 -0.00001 -0.00031 0.00003 2.90536 R11 2.05271 0.00011 0.00000 0.00038 0.00038 2.05309 R12 2.08556 0.00042 0.00001 0.00180 0.00181 2.08737 R13 2.09268 -0.00007 0.00000 -0.00018 -0.00018 2.09250 R14 2.90297 -0.00070 -0.00003 0.00134 0.00088 2.90385 R15 2.08967 0.00032 0.00001 0.00073 0.00074 2.09041 R16 2.09241 -0.00027 0.00000 -0.00165 -0.00165 2.09076 A1 1.99876 0.00019 0.00001 -0.00258 -0.00169 1.99706 A2 2.12396 0.00005 0.00001 -0.00301 -0.00212 2.12184 A3 2.16046 -0.00024 -0.00001 0.00567 0.00370 2.16416 A4 1.90735 -0.00010 0.00000 -0.00357 -0.00271 1.90464 A5 1.88192 0.00016 -0.00001 0.00634 0.00754 1.88946 A6 2.01173 -0.00011 0.00000 -0.00795 -0.01125 2.00048 A7 1.84374 -0.00003 0.00000 0.00232 0.00191 1.84564 A8 1.91420 0.00012 0.00000 0.00307 0.00406 1.91826 A9 1.89722 -0.00002 0.00000 0.00074 0.00159 1.89881 A10 1.85164 0.00004 0.00000 0.00159 0.00152 1.85317 A11 1.93739 -0.00001 0.00000 0.00196 0.00233 1.93973 A12 1.92387 -0.00001 -0.00001 0.00530 0.00549 1.92935 A13 1.90819 -0.00011 0.00001 -0.00429 -0.00435 1.90384 A14 1.92107 -0.00007 0.00000 -0.00080 -0.00073 1.92034 A15 1.92057 0.00016 0.00000 -0.00365 -0.00418 1.91639 A16 2.12136 0.00008 0.00000 0.00688 0.00597 2.12733 A17 2.13533 -0.00004 0.00000 -0.00325 -0.00280 2.13252 A18 2.02644 -0.00004 0.00000 -0.00357 -0.00312 2.02332 A19 1.92368 -0.00005 0.00001 0.01016 0.01087 1.93456 A20 1.90764 -0.00003 0.00000 -0.00353 -0.00317 1.90448 A21 1.93687 0.00025 0.00000 -0.01355 -0.01542 1.92145 A22 1.86180 -0.00008 0.00001 -0.00105 -0.00132 1.86047 A23 1.92004 0.00001 -0.00001 0.01019 0.01100 1.93104 A24 1.91226 -0.00011 0.00000 -0.00182 -0.00160 1.91066 A25 1.98179 0.00011 0.00000 -0.01985 -0.02319 1.95859 A26 1.90762 0.00003 0.00002 0.01113 0.01232 1.91995 A27 1.90770 -0.00004 0.00001 -0.00456 -0.00383 1.90386 A28 1.90450 -0.00007 -0.00002 0.01085 0.01211 1.91661 A29 1.90824 -0.00006 -0.00002 -0.00183 -0.00128 1.90696 A30 1.84932 0.00003 0.00001 0.00606 0.00556 1.85488 D1 0.81980 0.00034 -0.00002 0.10893 0.10923 0.92903 D2 -1.17618 0.00034 -0.00001 0.10467 0.10437 -1.07181 D3 2.98443 0.00033 -0.00001 0.10426 0.10422 3.08864 D4 -2.32612 0.00039 -0.00001 0.12939 0.12985 -2.19627 D5 1.96108 0.00040 -0.00001 0.12513 0.12500 2.08608 D6 -0.16149 0.00038 0.00000 0.12472 0.12484 -0.03665 D7 -3.11024 -0.00007 0.00000 -0.00008 -0.00010 -3.11034 D8 0.01968 -0.00012 0.00001 0.00622 0.00624 0.02592 D9 0.03598 -0.00013 -0.00001 -0.02196 -0.02214 0.01384 D10 -3.11729 -0.00017 0.00000 -0.01566 -0.01580 -3.13309 D11 -0.30791 -0.00020 0.00001 -0.15877 -0.15829 -0.46620 D12 -2.43870 -0.00021 0.00002 -0.16730 -0.16681 -2.60551 D13 1.82775 -0.00024 -0.00001 -0.17820 -0.17822 1.64953 D14 1.85311 -0.00033 0.00001 -0.16698 -0.16699 1.68613 D15 -0.27767 -0.00034 0.00002 -0.17551 -0.17551 -0.45318 D16 -2.29441 -0.00037 0.00000 -0.18641 -0.18692 -2.48132 D17 -2.42220 -0.00032 0.00002 -0.16214 -0.16161 -2.58382 D18 1.73019 -0.00033 0.00003 -0.17067 -0.17013 1.56006 D19 -0.28654 -0.00036 0.00000 -0.18158 -0.18154 -0.46808 D20 2.67368 -0.00016 0.00001 -0.03157 -0.03156 2.64212 D21 -0.45693 -0.00012 0.00000 -0.03749 -0.03752 -0.49446 D22 -1.57270 -0.00019 0.00002 -0.03108 -0.03098 -1.60368 D23 1.57987 -0.00015 0.00001 -0.03701 -0.03694 1.54293 D24 0.53918 -0.00024 0.00002 -0.03710 -0.03721 0.50196 D25 -2.59143 -0.00020 0.00001 -0.04302 -0.04318 -2.63461 D26 1.03672 -0.00003 0.00000 -0.02166 -0.02150 1.01522 D27 -1.00413 0.00012 -0.00001 -0.02420 -0.02433 -1.02845 D28 -3.11503 0.00012 -0.00001 -0.01096 -0.01067 -3.12570 D29 -0.99985 -0.00002 0.00000 -0.02627 -0.02620 -1.02605 D30 -3.04070 0.00012 -0.00001 -0.02881 -0.02903 -3.06973 D31 1.13158 0.00012 -0.00001 -0.01558 -0.01537 1.11621 D32 -3.10398 0.00005 -0.00001 -0.01810 -0.01770 -3.12168 D33 1.13835 0.00020 -0.00002 -0.02063 -0.02053 1.11783 D34 -0.97255 0.00020 -0.00002 -0.00740 -0.00687 -0.97942 D35 0.86843 0.00001 0.00000 0.10967 0.10931 0.97773 D36 3.00094 0.00008 0.00001 0.11838 0.11798 3.11893 D37 -1.26694 0.00003 0.00001 0.13062 0.13072 -1.13622 D38 3.00198 0.00012 0.00000 0.12036 0.12009 3.12207 D39 -1.14869 0.00018 0.00001 0.12908 0.12876 -1.01993 D40 0.86662 0.00014 0.00001 0.14132 0.14150 1.00811 D41 -1.23975 -0.00004 0.00001 0.12397 0.12398 -1.11577 D42 0.89277 0.00003 0.00002 0.13268 0.13266 1.02542 D43 2.90807 -0.00001 0.00001 0.14492 0.14539 3.05346 Item Value Threshold Converged? Maximum Force 0.000817 0.000450 NO RMS Force 0.000233 0.000300 YES Maximum Displacement 0.278587 0.001800 NO RMS Displacement 0.072142 0.001200 NO Predicted change in Energy=-2.816096D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.619088 1.305394 -0.063020 2 1 0 -1.161678 2.232600 -0.241273 3 6 0 -1.486074 0.082560 0.005754 4 1 0 -2.116524 0.032638 -0.904595 5 1 0 -2.192326 0.203725 0.855553 6 6 0 1.470369 0.007462 0.267439 7 1 0 2.494190 0.079834 -0.145583 8 1 0 1.588084 -0.172724 1.355478 9 6 0 0.711857 1.286028 0.061068 10 1 0 1.310672 2.191337 0.014124 11 6 0 0.708596 -1.160398 -0.380289 12 1 0 1.242256 -2.114288 -0.220865 13 1 0 0.664547 -1.001785 -1.475290 14 6 0 -0.718629 -1.237321 0.183989 15 1 0 -1.269881 -2.064183 -0.301906 16 1 0 -0.672335 -1.486231 1.261016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088985 0.000000 3 C 1.500572 2.188361 0.000000 4 H 2.137866 2.488285 1.108465 0.000000 5 H 2.128973 2.526182 1.111589 1.770067 0.000000 6 C 2.481867 3.483920 2.968953 3.773607 3.714799 7 H 3.346836 4.243693 3.983141 4.673009 4.793855 8 H 3.011408 3.987028 3.367102 4.344448 3.831858 9 C 1.336858 2.120741 2.506452 3.240870 3.199510 10 H 2.124811 2.485849 3.502685 4.153276 4.114559 11 C 2.818427 3.876814 2.551578 3.111195 3.435619 12 H 3.896632 4.967369 3.510169 4.044525 4.281146 13 H 2.994211 3.913967 2.827448 3.021602 3.879149 14 C 2.556623 3.523846 1.537149 2.179890 2.167808 15 H 3.440152 4.298573 2.179427 2.340235 2.708140 16 H 3.090157 4.040548 2.167709 3.013722 2.308836 6 7 8 9 10 6 C 0.000000 7 H 1.106360 0.000000 8 H 1.109122 1.771440 0.000000 9 C 1.500887 2.162017 2.138044 0.000000 10 H 2.204310 2.425834 2.732210 1.086447 0.000000 11 C 1.537449 2.186689 2.182175 2.485922 3.428146 12 H 2.189133 2.527286 2.524704 3.452964 4.312576 13 H 2.169109 2.507113 3.090876 2.756215 3.582159 14 C 2.519557 3.487939 2.797621 2.903221 3.987808 15 H 3.482074 4.334683 3.806902 3.909342 4.986841 16 H 2.794547 3.802362 2.616050 3.322843 4.360225 11 12 13 14 15 11 C 0.000000 12 H 1.104588 0.000000 13 H 1.107306 1.773412 0.000000 14 C 1.536651 2.185875 2.172984 0.000000 15 H 2.176543 2.513943 2.499505 1.106198 0.000000 16 H 2.169566 2.501217 3.083717 1.106385 1.770259 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 -0.471827 1.374909 -0.103351 2 1 0 -0.907562 2.353631 -0.298615 3 6 0 -1.471975 0.262098 0.010986 4 1 0 -2.119884 0.262225 -0.888407 5 1 0 -2.144635 0.485038 0.867406 6 6 0 1.460493 -0.146165 0.231512 7 1 0 2.478445 -0.202499 -0.198180 8 1 0 1.575864 -0.311327 1.322183 9 6 0 0.850091 1.205615 0.001815 10 1 0 1.547851 2.034525 -0.078235 11 6 0 0.558565 -1.234484 -0.373331 12 1 0 0.982040 -2.239150 -0.196039 13 1 0 0.513766 -1.099399 -1.471453 14 6 0 -0.857932 -1.132445 0.213543 15 1 0 -1.508813 -1.902306 -0.241803 16 1 0 -0.821572 -1.357908 1.296101 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7143054 4.5417397 2.5570046 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5024182081 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: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_1\E1_prodOPT2_pm6_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999914 0.001408 -0.002084 -0.012860 Ang= 1.50 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.487325111411E-02 A.U. after 12 cycles NFock= 11 Conv=0.79D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000081282 0.000526360 -0.000916837 2 1 -0.000106239 0.000283712 0.000940938 3 6 -0.001462020 0.001040533 0.000670600 4 1 0.000465190 0.000091261 -0.000701959 5 1 -0.000685902 -0.000087493 -0.000676816 6 6 -0.000279437 -0.000249051 -0.000690444 7 1 -0.000634129 0.000006926 -0.000255515 8 1 0.000699807 -0.000085931 0.000351102 9 6 0.000356705 0.000004312 0.000254349 10 1 0.000104083 0.000123740 0.000159921 11 6 -0.000651675 -0.000285296 0.000150639 12 1 -0.000412961 0.000663247 0.000468809 13 1 0.000288661 -0.000772502 -0.000351184 14 6 0.002076422 -0.001103942 -0.000112734 15 1 0.000077842 0.000522754 0.000365668 16 1 0.000244933 -0.000678629 0.000343463 ------------------------------------------------------------------- Cartesian Forces: Max 0.002076422 RMS 0.000614583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002146401 RMS 0.000381441 Search for a local minimum. Step number 16 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 DE= -6.62D-04 DEPred=-2.82D-04 R= 2.35D+00 TightC=F SS= 1.41D+00 RLast= 7.14D-01 DXNew= 3.1850D+00 2.1432D+00 Trust test= 2.35D+00 RLast= 7.14D-01 DXMaxT set to 2.14D+00 ITU= 1 0 0 1 1 1 1 0 0 1 -1 1 1 1 1 0 Eigenvalues --- 0.00063 0.00759 0.01272 0.01401 0.01938 Eigenvalues --- 0.03029 0.03134 0.04207 0.04503 0.04643 Eigenvalues --- 0.05284 0.05828 0.06974 0.07916 0.08653 Eigenvalues --- 0.09092 0.09468 0.09872 0.11622 0.12174 Eigenvalues --- 0.13489 0.15956 0.16049 0.18996 0.19562 Eigenvalues --- 0.23773 0.26666 0.27500 0.31052 0.31636 Eigenvalues --- 0.32312 0.32439 0.32587 0.32603 0.33052 Eigenvalues --- 0.33724 0.34653 0.35336 0.35745 0.38941 Eigenvalues --- 0.43608 0.64792 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 RFO step: Lambda=-6.34697140D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.00449 -1.00449 Iteration 1 RMS(Cart)= 0.10821445 RMS(Int)= 0.04476337 Iteration 2 RMS(Cart)= 0.04277779 RMS(Int)= 0.00362507 Iteration 3 RMS(Cart)= 0.00137108 RMS(Int)= 0.00339554 Iteration 4 RMS(Cart)= 0.00000093 RMS(Int)= 0.00339554 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05788 0.00014 -0.00020 0.00098 0.00078 2.05867 R2 2.83567 0.00071 0.00140 0.00118 0.00091 2.83658 R3 2.52630 0.00057 0.00060 -0.00261 -0.00044 2.52586 R4 2.09469 0.00031 0.00084 -0.00246 -0.00162 2.09308 R5 2.10060 -0.00009 -0.00037 -0.00377 -0.00415 2.09645 R6 2.90479 0.00215 -0.00563 0.00273 -0.00629 2.89850 R7 2.09072 -0.00049 0.00009 0.00227 0.00236 2.09308 R8 2.09594 0.00043 -0.00015 -0.00046 -0.00061 2.09533 R9 2.83626 0.00028 0.00276 -0.00214 0.00405 2.84031 R10 2.90536 -0.00030 0.00003 0.00499 0.00646 2.91182 R11 2.05309 0.00015 0.00038 0.00109 0.00147 2.05456 R12 2.08737 -0.00070 0.00182 -0.01039 -0.00857 2.07880 R13 2.09250 0.00023 -0.00018 0.00196 0.00179 2.09429 R14 2.90385 -0.00101 0.00089 0.00805 0.00779 2.91164 R15 2.09041 -0.00059 0.00075 -0.00757 -0.00683 2.08358 R16 2.09076 0.00050 -0.00166 0.00528 0.00362 2.09439 A1 1.99706 0.00023 -0.00170 -0.00213 0.00096 1.99803 A2 2.12184 0.00008 -0.00213 -0.00116 0.00160 2.12344 A3 2.16416 -0.00031 0.00372 0.00308 -0.00363 2.16053 A4 1.90464 -0.00005 -0.00273 -0.01246 -0.01115 1.89348 A5 1.88946 0.00022 0.00758 0.01144 0.02478 1.91424 A6 2.00048 -0.00037 -0.01130 -0.00974 -0.03702 1.96346 A7 1.84564 -0.00012 0.00191 0.00964 0.00955 1.85519 A8 1.91826 0.00021 0.00408 -0.00369 0.00366 1.92192 A9 1.89881 0.00013 0.00160 0.00677 0.01353 1.91234 A10 1.85317 0.00001 0.00153 -0.00336 -0.00229 1.85087 A11 1.93973 -0.00014 0.00234 -0.00479 -0.00073 1.93899 A12 1.92935 -0.00021 0.00551 -0.01086 -0.00410 1.92526 A13 1.90384 -0.00012 -0.00437 -0.00085 -0.00490 1.89894 A14 1.92034 -0.00009 -0.00073 0.00010 -0.00006 1.92028 A15 1.91639 0.00052 -0.00419 0.01901 0.01147 1.92787 A16 2.12733 0.00008 0.00600 0.01183 0.01262 2.13995 A17 2.13252 0.00000 -0.00282 -0.00474 -0.00517 2.12735 A18 2.02332 -0.00008 -0.00313 -0.00697 -0.00776 2.01556 A19 1.93456 -0.00005 0.01092 0.00170 0.01603 1.95058 A20 1.90448 0.00016 -0.00318 -0.00378 -0.00645 1.89802 A21 1.92145 0.00004 -0.01549 -0.00239 -0.02520 1.89625 A22 1.86047 -0.00008 -0.00133 0.01459 0.01219 1.87266 A23 1.93104 -0.00006 0.01104 -0.00106 0.01302 1.94405 A24 1.91066 -0.00001 -0.00161 -0.00882 -0.00947 1.90119 A25 1.95859 0.00019 -0.02330 -0.00834 -0.04602 1.91258 A26 1.91995 -0.00005 0.01238 0.01079 0.02889 1.94883 A27 1.90386 0.00015 -0.00385 -0.00142 -0.00336 1.90050 A28 1.91661 -0.00022 0.01216 0.00527 0.02295 1.93956 A29 1.90696 0.00002 -0.00128 -0.01210 -0.01088 1.89608 A30 1.85488 -0.00010 0.00559 0.00637 0.00979 1.86467 D1 0.92903 0.00047 0.10972 0.14418 0.25494 1.18397 D2 -1.07181 0.00051 0.10484 0.13321 0.23630 -0.83551 D3 3.08864 0.00043 0.10468 0.12253 0.22595 -2.96859 D4 -2.19627 0.00034 0.13044 0.15855 0.29021 -1.90606 D5 2.08608 0.00038 0.12556 0.14757 0.27157 2.35765 D6 -0.03665 0.00030 0.12540 0.13689 0.26122 0.22456 D7 -3.11034 -0.00014 -0.00010 -0.01860 -0.01979 -3.13013 D8 0.02592 -0.00024 0.00627 0.00820 0.01392 0.03984 D9 0.01384 0.00000 -0.02224 -0.03396 -0.05751 -0.04368 D10 -3.13309 -0.00011 -0.01587 -0.00716 -0.02380 3.12629 D11 -0.46620 -0.00034 -0.15900 -0.13295 -0.28973 -0.75593 D12 -2.60551 -0.00015 -0.16756 -0.14168 -0.30710 -2.91261 D13 1.64953 -0.00009 -0.17902 -0.15463 -0.33374 1.31579 D14 1.68613 -0.00051 -0.16774 -0.15949 -0.32762 1.35851 D15 -0.45318 -0.00032 -0.17629 -0.16822 -0.34499 -0.79817 D16 -2.48132 -0.00026 -0.18776 -0.18118 -0.37163 -2.85296 D17 -2.58382 -0.00047 -0.16234 -0.14617 -0.30628 -2.89009 D18 1.56006 -0.00028 -0.17089 -0.15490 -0.32365 1.23641 D19 -0.46808 -0.00022 -0.18236 -0.16785 -0.35029 -0.81837 D20 2.64212 -0.00027 -0.03170 -0.06520 -0.09696 2.54516 D21 -0.49446 -0.00018 -0.03769 -0.09042 -0.12867 -0.62312 D22 -1.60368 -0.00041 -0.03112 -0.07261 -0.10313 -1.70681 D23 1.54293 -0.00032 -0.03711 -0.09783 -0.13484 1.40810 D24 0.50196 -0.00027 -0.03738 -0.06131 -0.09921 0.40276 D25 -2.63461 -0.00018 -0.04337 -0.08653 -0.13092 -2.76553 D26 1.01522 0.00016 -0.02160 0.06103 0.04001 1.05523 D27 -1.02845 0.00018 -0.02444 0.04453 0.01959 -1.00887 D28 -3.12570 0.00007 -0.01072 0.05920 0.04980 -3.07590 D29 -1.02605 0.00032 -0.02632 0.07159 0.04530 -0.98076 D30 -3.06973 0.00034 -0.02916 0.05510 0.02487 -3.04486 D31 1.11621 0.00023 -0.01544 0.06976 0.05509 1.17130 D32 -3.12168 0.00019 -0.01778 0.06061 0.04414 -3.07755 D33 1.11783 0.00022 -0.02062 0.04411 0.02371 1.14153 D34 -0.97942 0.00010 -0.00690 0.05878 0.05393 -0.92549 D35 0.97773 0.00002 0.10980 0.04078 0.14778 1.12552 D36 3.11893 -0.00008 0.11851 0.05263 0.16871 -2.99555 D37 -1.13622 -0.00031 0.13131 0.05636 0.18728 -0.94894 D38 3.12207 -0.00007 0.12062 0.04057 0.15942 -3.00170 D39 -1.01993 -0.00017 0.12934 0.05243 0.18035 -0.83958 D40 1.00811 -0.00040 0.14213 0.05615 0.19892 1.20703 D41 -1.11577 -0.00020 0.12454 0.05243 0.17626 -0.93951 D42 1.02542 -0.00030 0.13325 0.06429 0.19719 1.22261 D43 3.05346 -0.00053 0.14604 0.06801 0.21576 -3.01397 Item Value Threshold Converged? Maximum Force 0.002146 0.000450 NO RMS Force 0.000381 0.000300 NO Maximum Displacement 0.517370 0.001800 NO RMS Displacement 0.141877 0.001200 NO Predicted change in Energy=-3.368711D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.631151 1.297567 0.013537 2 1 0 -1.180343 2.235416 -0.061401 3 6 0 -1.484916 0.067087 -0.087313 4 1 0 -1.884715 0.000493 -1.118101 5 1 0 -2.364218 0.166640 0.581772 6 6 0 1.480740 -0.010280 0.214741 7 1 0 2.462958 0.084643 -0.288282 8 1 0 1.701402 -0.219951 1.280944 9 6 0 0.700607 1.271256 0.124461 10 1 0 1.290317 2.182878 0.181416 11 6 0 0.677094 -1.174229 -0.396529 12 1 0 1.200831 -2.134996 -0.283658 13 1 0 0.555061 -0.991103 -1.482712 14 6 0 -0.714657 -1.212077 0.263461 15 1 0 -1.270943 -2.116497 -0.033634 16 1 0 -0.584033 -1.262199 1.362897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089399 0.000000 3 C 1.501055 2.189769 0.000000 4 H 2.129420 2.570533 1.107609 0.000000 5 H 2.146022 2.468819 1.109395 1.774006 0.000000 6 C 2.492193 3.492960 2.982002 3.619789 3.866486 7 H 3.337033 4.236856 3.953025 4.426957 4.905645 8 H 3.057774 4.016861 3.479531 4.320214 4.143375 9 C 1.336628 2.121820 2.504272 3.137306 3.289751 10 H 2.122263 2.483119 3.500101 4.066003 4.192986 11 C 2.826558 3.897186 2.512123 2.909210 3.464763 12 H 3.902174 4.981956 3.478643 3.844113 4.330828 13 H 2.980582 3.929654 2.688570 2.658705 3.758278 14 C 2.523440 3.493939 1.533820 2.179009 2.173301 15 H 3.473815 4.352944 2.194699 2.456508 2.605128 16 H 2.894027 3.823287 2.163724 3.072705 2.412633 6 7 8 9 10 6 C 0.000000 7 H 1.107608 0.000000 8 H 1.108802 1.770654 0.000000 9 C 1.503028 2.164322 2.136058 0.000000 10 H 2.201662 2.449142 2.674237 1.087225 0.000000 11 C 1.540868 2.187644 2.184895 2.500475 3.461247 12 H 2.200265 2.553386 2.523083 3.466891 4.343770 13 H 2.168004 2.494787 3.089752 2.778931 3.658426 14 C 2.503289 3.476081 2.803020 2.861684 3.943650 15 H 3.474132 4.341875 3.762955 3.922865 5.009084 16 H 2.673733 3.718135 2.513207 3.098776 4.096052 11 12 13 14 15 11 C 0.000000 12 H 1.100052 0.000000 13 H 1.108251 1.778550 0.000000 14 C 1.540775 2.195497 2.170284 0.000000 15 H 2.194176 2.484455 2.588557 1.102585 0.000000 16 H 2.166508 2.580436 3.077095 1.108302 1.775378 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 -0.584828 1.332043 -0.057858 2 1 0 -1.100797 2.285224 -0.167454 3 6 0 -1.484888 0.131041 -0.083429 4 1 0 -1.907933 0.030778 -1.102143 5 1 0 -2.346041 0.295039 0.596481 6 6 0 1.481535 -0.043068 0.166291 7 1 0 2.456031 -0.008944 -0.359054 8 1 0 1.716230 -0.210174 1.237009 9 6 0 0.747074 1.261104 0.029192 10 1 0 1.370756 2.151651 0.031202 11 6 0 0.623502 -1.203693 -0.373157 12 1 0 1.113979 -2.177000 -0.224100 13 1 0 0.485969 -1.067727 -1.464404 14 6 0 -0.754858 -1.158066 0.313888 15 1 0 -1.349811 -2.054041 0.071084 16 1 0 -0.603607 -1.160967 1.411817 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7470750 4.5526643 2.5809304 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.7305226486 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: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_1\E1_prodOPT2_pm6_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999237 0.006930 -0.003656 -0.038256 Ang= 4.48 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.518552096801E-02 A.U. after 13 cycles NFock= 12 Conv=0.24D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000978319 0.002051394 -0.002848279 2 1 0.000227557 0.000078118 0.001240288 3 6 -0.002346566 0.000614377 0.001726808 4 1 -0.000910084 -0.000358889 -0.001029763 5 1 -0.000137752 -0.000025338 -0.000674714 6 6 0.000144697 -0.001175782 -0.002320569 7 1 -0.001199734 0.000345327 -0.000052028 8 1 0.000770906 -0.000185476 0.000362597 9 6 0.001596063 -0.000440953 0.002083729 10 1 0.000256153 0.000022213 -0.000197674 11 6 -0.002755173 0.002850832 0.000850646 12 1 0.000479949 0.000253629 0.000941096 13 1 0.001357629 -0.002278284 -0.000447338 14 6 0.005057500 -0.000854586 0.000820678 15 1 -0.000249676 0.001107262 -0.000755468 16 1 -0.001313152 -0.002003844 0.000299991 ------------------------------------------------------------------- Cartesian Forces: Max 0.005057500 RMS 0.001458153 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002797772 RMS 0.000671368 Search for a local minimum. Step number 17 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 DE= -3.12D-04 DEPred=-3.37D-04 R= 9.27D-01 TightC=F SS= 1.41D+00 RLast= 1.34D+00 DXNew= 3.6045D+00 4.0057D+00 Trust test= 9.27D-01 RLast= 1.34D+00 DXMaxT set to 3.00D+00 ITU= 1 1 0 0 1 1 1 1 0 0 1 -1 1 1 1 1 0 Eigenvalues --- 0.00137 0.00681 0.01274 0.01371 0.01897 Eigenvalues --- 0.03007 0.03213 0.04288 0.04464 0.04732 Eigenvalues --- 0.05346 0.05835 0.06831 0.07661 0.08351 Eigenvalues --- 0.09121 0.09182 0.09566 0.11053 0.11750 Eigenvalues --- 0.12394 0.15935 0.16015 0.18255 0.19066 Eigenvalues --- 0.23560 0.26657 0.27597 0.30829 0.31636 Eigenvalues --- 0.32315 0.32439 0.32560 0.32595 0.33024 Eigenvalues --- 0.33702 0.33880 0.35331 0.35768 0.37413 Eigenvalues --- 0.39919 0.64960 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 RFO step: Lambda=-1.43709646D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.78887 -1.67618 1.88731 Iteration 1 RMS(Cart)= 0.10863370 RMS(Int)= 0.06380622 Iteration 2 RMS(Cart)= 0.05735574 RMS(Int)= 0.00424912 Iteration 3 RMS(Cart)= 0.00258839 RMS(Int)= 0.00352758 Iteration 4 RMS(Cart)= 0.00000174 RMS(Int)= 0.00352758 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00352758 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05867 -0.00013 0.00021 -0.00148 -0.00127 2.05739 R2 2.83658 0.00207 -0.00282 0.00187 0.00104 2.83762 R3 2.52586 0.00209 -0.00104 0.00157 -0.00066 2.52520 R4 2.09308 0.00131 -0.00124 0.00332 0.00208 2.09515 R5 2.09645 -0.00030 0.00158 -0.00015 0.00143 2.09788 R6 2.89850 0.00280 0.01190 -0.00064 0.01461 2.91311 R7 2.09308 -0.00101 -0.00067 -0.00144 -0.00211 2.09096 R8 2.09533 0.00054 0.00040 0.00084 0.00125 2.09658 R9 2.84031 0.00004 -0.00603 0.00114 -0.00823 2.83208 R10 2.91182 -0.00146 -0.00141 -0.00531 -0.00854 2.90328 R11 2.05456 0.00015 -0.00103 -0.00021 -0.00124 2.05332 R12 2.07880 0.00010 -0.00161 0.00679 0.00518 2.08398 R13 2.09429 -0.00009 -0.00005 -0.00127 -0.00131 2.09298 R14 2.91164 -0.00129 -0.00332 -0.00248 -0.00501 2.90664 R15 2.08358 -0.00058 0.00004 0.00368 0.00372 2.08730 R16 2.09439 0.00023 0.00235 -0.00334 -0.00099 2.09340 A1 1.99803 0.00075 0.00300 0.00316 0.00089 1.99891 A2 2.12344 0.00006 0.00366 -0.00044 -0.00205 2.12139 A3 2.16053 -0.00079 -0.00622 -0.00251 0.00234 2.16288 A4 1.89348 0.00024 0.00748 0.00036 0.00301 1.89649 A5 1.91424 0.00059 -0.01947 0.00433 -0.02080 1.89344 A6 1.96346 -0.00086 0.02905 -0.00297 0.04310 2.00655 A7 1.85519 -0.00043 -0.00561 -0.00236 -0.00575 1.84944 A8 1.92192 0.00022 -0.00844 -0.00060 -0.01299 1.90893 A9 1.91234 0.00026 -0.00586 0.00128 -0.00981 1.90253 A10 1.85087 0.00007 -0.00239 0.00219 0.00015 1.85103 A11 1.93899 -0.00027 -0.00425 -0.00159 -0.00728 1.93171 A12 1.92526 0.00000 -0.00949 0.00304 -0.00763 1.91763 A13 1.89894 -0.00028 0.00925 -0.00268 0.00631 1.90525 A14 1.92028 -0.00023 0.00139 -0.00181 -0.00084 1.91945 A15 1.92787 0.00067 0.00546 0.00077 0.00900 1.93687 A16 2.13995 0.00026 -0.01393 0.00392 -0.00441 2.13553 A17 2.12735 0.00008 0.00639 -0.00133 0.00237 2.12973 A18 2.01556 -0.00032 0.00753 -0.00251 0.00235 2.01791 A19 1.95058 -0.00052 -0.02390 -0.00102 -0.02798 1.92260 A20 1.89802 0.00013 0.00734 -0.00258 0.00367 1.90169 A21 1.89625 0.00050 0.03442 0.00609 0.04762 1.94387 A22 1.87266 -0.00042 -0.00008 -0.00990 -0.00897 1.86369 A23 1.94405 -0.00003 -0.02350 0.00272 -0.02364 1.92041 A24 1.90119 0.00036 0.00502 0.00454 0.00852 1.90971 A25 1.91258 0.00056 0.05349 0.00006 0.06878 1.98136 A26 1.94883 -0.00061 -0.02936 -0.00025 -0.03540 1.91344 A27 1.90050 0.00000 0.00795 -0.00491 0.00044 1.90095 A28 1.93956 -0.00014 -0.02770 0.00246 -0.03049 1.90907 A29 1.89608 0.00051 0.00471 0.00308 0.00472 1.90080 A30 1.86467 -0.00030 -0.01256 -0.00052 -0.01083 1.85384 D1 1.18397 0.00044 -0.25997 0.02421 -0.23676 0.94721 D2 -0.83551 0.00050 -0.24688 0.02447 -0.22045 -1.05595 D3 -2.96859 0.00033 -0.24439 0.02176 -0.22202 3.09257 D4 -1.90606 0.00004 -0.30634 0.01980 -0.28802 -2.19408 D5 2.35765 0.00010 -0.29325 0.02005 -0.27170 2.08595 D6 0.22456 -0.00007 -0.29077 0.01734 -0.27328 -0.04872 D7 -3.13013 -0.00031 0.00436 -0.00876 -0.00348 -3.13360 D8 0.03984 -0.00060 -0.01472 -0.01179 -0.02598 0.01386 D9 -0.04368 0.00014 0.05394 -0.00394 0.05134 0.00766 D10 3.12629 -0.00016 0.03485 -0.00697 0.02883 -3.12806 D11 -0.75593 0.00001 0.35991 -0.01241 0.34682 -0.40911 D12 -2.91261 0.00021 0.37966 -0.01542 0.36280 -2.54981 D13 1.31579 0.00095 0.40682 -0.01155 0.39599 1.71178 D14 1.35851 -0.00012 0.38433 -0.01439 0.37108 1.72959 D15 -0.79817 0.00009 0.40407 -0.01740 0.38706 -0.41112 D16 -2.85296 0.00083 0.43123 -0.01353 0.42024 -2.43271 D17 -2.89009 -0.00035 0.36968 -0.01684 0.35123 -2.53887 D18 1.23641 -0.00014 0.38942 -0.01985 0.36720 1.60362 D19 -0.81837 0.00060 0.41658 -0.01598 0.40039 -0.41798 D20 2.54516 -0.00025 0.08003 -0.01051 0.06966 2.61482 D21 -0.62312 0.00004 0.09799 -0.00765 0.09083 -0.53229 D22 -1.70681 -0.00048 0.08023 -0.01037 0.06944 -1.63737 D23 1.40810 -0.00020 0.09819 -0.00750 0.09061 1.49871 D24 0.40276 -0.00052 0.09118 -0.01383 0.07817 0.48093 D25 -2.76553 -0.00024 0.10913 -0.01097 0.09934 -2.66618 D26 1.05523 0.00011 0.03214 0.00789 0.03956 1.09479 D27 -1.00887 0.00087 0.04178 0.02235 0.06464 -0.94423 D28 -3.07590 0.00008 0.00963 0.01492 0.02341 -3.05248 D29 -0.98076 0.00016 0.03989 0.00450 0.04436 -0.93640 D30 -3.04486 0.00091 0.04954 0.01895 0.06944 -2.97542 D31 1.17130 0.00013 0.01738 0.01152 0.02822 1.19951 D32 -3.07755 0.00022 0.02409 0.00850 0.03121 -3.04634 D33 1.14153 0.00098 0.03374 0.02296 0.05629 1.19783 D34 -0.92549 0.00019 0.00158 0.01552 0.01507 -0.91043 D35 1.12552 0.00012 -0.23750 -0.00065 -0.23617 0.88934 D36 -2.99555 -0.00036 -0.25829 0.00077 -0.25519 3.03245 D37 -0.94894 -0.00051 -0.28625 0.00343 -0.28268 -1.23163 D38 -3.00170 -0.00022 -0.26030 0.00409 -0.25497 3.02652 D39 -0.83958 -0.00070 -0.28109 0.00551 -0.27398 -1.11356 D40 1.20703 -0.00085 -0.30904 0.00817 -0.30148 0.90555 D41 -0.93951 -0.00053 -0.27120 -0.00360 -0.27469 -1.21420 D42 1.22261 -0.00101 -0.29199 -0.00218 -0.29371 0.92891 D43 -3.01397 -0.00116 -0.31995 0.00048 -0.32120 2.94801 Item Value Threshold Converged? Maximum Force 0.002798 0.000450 NO RMS Force 0.000671 0.000300 NO Maximum Displacement 0.650064 0.001800 NO RMS Displacement 0.160301 0.001200 NO Predicted change in Energy=-4.232887D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.624393 1.315134 -0.052647 2 1 0 -1.167323 2.247093 -0.200978 3 6 0 -1.492767 0.092071 0.017042 4 1 0 -2.129254 0.056749 -0.890080 5 1 0 -2.189088 0.203152 0.874500 6 6 0 1.473707 0.018193 0.249346 7 1 0 2.480065 0.094780 -0.204193 8 1 0 1.637761 -0.146121 1.334241 9 6 0 0.707333 1.291345 0.054978 10 1 0 1.305129 2.197688 0.012319 11 6 0 0.718450 -1.175904 -0.354051 12 1 0 1.244426 -2.116264 -0.119049 13 1 0 0.714464 -1.078837 -1.457338 14 6 0 -0.730207 -1.240132 0.158877 15 1 0 -1.273991 -2.037936 -0.377633 16 1 0 -0.720277 -1.536366 1.226268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088726 0.000000 3 C 1.501604 2.190336 0.000000 4 H 2.132940 2.489534 1.108708 0.000000 5 H 2.131755 2.525540 1.110152 1.771654 0.000000 6 C 2.485010 3.485086 2.976472 3.779034 3.720362 7 H 3.339145 4.235080 3.978988 4.660226 4.793361 8 H 3.029202 3.994105 3.404695 4.379402 3.870158 9 C 1.336280 2.119742 2.506021 3.234747 3.200787 10 H 2.122775 2.482127 3.501695 4.146435 4.114740 11 C 2.845934 3.911072 2.575840 3.148996 3.444548 12 H 3.907862 4.986195 3.519586 4.086342 4.260968 13 H 3.081686 4.022608 2.901153 3.114171 3.938474 14 C 2.566189 3.532890 1.541551 2.177049 2.173366 15 H 3.430841 4.289995 2.177282 2.319866 2.725383 16 H 3.126639 4.068347 2.170432 3.000360 2.303707 6 7 8 9 10 6 C 0.000000 7 H 1.106490 0.000000 8 H 1.109463 1.770392 0.000000 9 C 1.498673 2.154417 2.137409 0.000000 10 H 2.198818 2.418589 2.711377 1.086571 0.000000 11 C 1.536349 2.177241 2.180806 2.500949 3.443768 12 H 2.178117 2.534318 2.479561 3.454063 4.316379 13 H 2.166264 2.462742 3.084696 2.811568 3.639285 14 C 2.539449 3.495663 2.861051 2.913022 3.997835 15 H 3.488641 4.321053 3.871405 3.898322 4.974378 16 H 2.860873 3.866400 2.739486 3.377268 4.418043 11 12 13 14 15 11 C 0.000000 12 H 1.102794 0.000000 13 H 1.107556 1.774298 0.000000 14 C 1.538126 2.178079 2.173763 0.000000 15 H 2.171055 2.532870 2.457557 1.104552 0.000000 16 H 2.167321 2.450759 3.077265 1.107780 1.769370 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 -0.532106 1.361785 -0.100016 2 1 0 -1.007683 2.326129 -0.270864 3 6 0 -1.486132 0.207976 0.015638 4 1 0 -2.134811 0.192540 -0.883367 5 1 0 -2.161748 0.394795 0.876498 6 6 0 1.469803 -0.075444 0.219377 7 1 0 2.473308 -0.085927 -0.246657 8 1 0 1.635053 -0.219296 1.306993 9 6 0 0.795612 1.243995 -0.005500 10 1 0 1.457116 2.102619 -0.081753 11 6 0 0.622264 -1.228446 -0.339758 12 1 0 1.081408 -2.197377 -0.081854 13 1 0 0.611528 -1.163863 -1.445377 14 6 0 -0.820694 -1.171598 0.189836 15 1 0 -1.427697 -1.943010 -0.316628 16 1 0 -0.818956 -1.436221 1.265544 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6807424 4.5306864 2.5271847 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.2731241100 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: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_1\E1_prodOPT2_pm6_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999828 -0.005296 0.005008 0.017058 Ang= -2.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.486238029944E-02 A.U. after 13 cycles NFock= 12 Conv=0.23D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000478145 -0.001243699 0.000757030 2 1 -0.000245315 0.000109393 0.000210415 3 6 0.001669008 -0.000264024 -0.001635468 4 1 -0.000143387 0.000112755 -0.000519112 5 1 -0.000423328 -0.000220336 -0.000381636 6 6 -0.000003612 -0.001044846 -0.000087808 7 1 0.000220460 0.000067097 -0.000092635 8 1 0.000107687 0.000161110 0.000359983 9 6 -0.000161252 0.000227037 0.000425934 10 1 0.000223102 0.000419668 -0.000091634 11 6 -0.002962945 0.001817521 -0.000827585 12 1 0.000158560 -0.000794379 -0.000081740 13 1 -0.000057563 -0.000530468 -0.000091595 14 6 0.002391992 0.001451132 0.002170447 15 1 -0.000431621 -0.000226473 0.000064249 16 1 0.000136358 -0.000041489 -0.000178845 ------------------------------------------------------------------- Cartesian Forces: Max 0.002962945 RMS 0.000878543 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002096212 RMS 0.000400065 Search for a local minimum. Step number 18 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 13 15 16 17 18 DE= 3.23D-04 DEPred=-4.23D-04 R=-7.63D-01 Trust test=-7.63D-01 RLast= 1.57D+00 DXMaxT set to 1.50D+00 ITU= -1 1 1 0 0 1 1 1 1 0 0 1 -1 1 1 1 1 0 Eigenvalues --- 0.00077 0.00389 0.01266 0.01468 0.01764 Eigenvalues --- 0.02931 0.03007 0.04294 0.04403 0.04643 Eigenvalues --- 0.05272 0.05790 0.06588 0.07944 0.08178 Eigenvalues --- 0.08777 0.09310 0.09735 0.09985 0.11821 Eigenvalues --- 0.12455 0.15960 0.16034 0.19207 0.19664 Eigenvalues --- 0.22030 0.27528 0.28537 0.30774 0.31684 Eigenvalues --- 0.32180 0.32411 0.32550 0.32605 0.32947 Eigenvalues --- 0.33345 0.33945 0.35318 0.35817 0.39660 Eigenvalues --- 0.41505 0.65520 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 RFO step: Lambda=-7.92075918D-05. DidBck=T Rises=T En-DIIS coefs: 0.46149 0.53851 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.11578217 RMS(Int)= 0.05141069 Iteration 2 RMS(Cart)= 0.05022614 RMS(Int)= 0.00219391 Iteration 3 RMS(Cart)= 0.00185592 RMS(Int)= 0.00136360 Iteration 4 RMS(Cart)= 0.00000052 RMS(Int)= 0.00136360 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05739 0.00019 0.00069 -0.00215 -0.00147 2.05593 R2 2.83762 -0.00117 -0.00056 -0.00033 -0.00151 2.83611 R3 2.52520 -0.00002 0.00035 0.00075 0.00078 2.52598 R4 2.09515 0.00050 -0.00112 0.00508 0.00396 2.09911 R5 2.09788 -0.00005 -0.00077 -0.00543 -0.00620 2.09169 R6 2.91311 -0.00110 -0.00787 -0.00150 -0.00996 2.90315 R7 2.09096 0.00024 0.00114 0.00056 0.00170 2.09266 R8 2.09658 0.00034 -0.00067 0.00143 0.00076 2.09734 R9 2.83208 0.00024 0.00443 0.00050 0.00525 2.83733 R10 2.90328 -0.00001 0.00460 -0.00257 0.00222 2.90550 R11 2.05332 0.00048 0.00067 0.00176 0.00243 2.05575 R12 2.08398 0.00074 -0.00279 0.00160 -0.00119 2.08279 R13 2.09298 0.00004 0.00071 0.00162 0.00233 2.09531 R14 2.90664 -0.00210 0.00270 -0.00213 0.00155 2.90818 R15 2.08730 0.00034 -0.00200 -0.00293 -0.00494 2.08236 R16 2.09340 -0.00016 0.00053 0.00211 0.00264 2.09604 A1 1.99891 -0.00020 -0.00048 0.00191 0.00405 2.00296 A2 2.12139 0.00012 0.00110 -0.00129 0.00248 2.12387 A3 2.16288 0.00007 -0.00126 -0.00061 -0.00672 2.15616 A4 1.89649 0.00009 -0.00162 -0.01129 -0.01119 1.88530 A5 1.89344 -0.00016 0.01120 0.01549 0.02822 1.92165 A6 2.00655 0.00023 -0.02321 -0.00671 -0.03566 1.97090 A7 1.84944 -0.00009 0.00310 0.00606 0.00856 1.85800 A8 1.90893 0.00013 0.00700 -0.00778 -0.00033 1.90860 A9 1.90253 -0.00023 0.00528 0.00546 0.01316 1.91569 A10 1.85103 -0.00006 -0.00008 -0.00129 -0.00186 1.84917 A11 1.93171 -0.00004 0.00392 -0.00963 -0.00499 1.92672 A12 1.91763 0.00025 0.00411 -0.00537 0.00017 1.91779 A13 1.90525 -0.00001 -0.00340 -0.00779 -0.00993 1.89532 A14 1.91945 0.00004 0.00045 -0.00403 -0.00309 1.91636 A15 1.93687 -0.00018 -0.00485 0.02663 0.01848 1.95534 A16 2.13553 -0.00053 0.00238 0.02180 0.02015 2.15568 A17 2.12973 0.00021 -0.00128 -0.00869 -0.00789 2.12184 A18 2.01791 0.00032 -0.00126 -0.01307 -0.01228 2.00563 A19 1.92260 -0.00007 0.01507 -0.01055 0.00566 1.92827 A20 1.90169 0.00046 -0.00197 0.00031 -0.00152 1.90017 A21 1.94387 0.00006 -0.02565 0.01740 -0.00976 1.93411 A22 1.86369 -0.00018 0.00483 -0.00369 0.00091 1.86460 A23 1.92041 -0.00022 0.01273 -0.00914 0.00362 1.92403 A24 1.90971 -0.00006 -0.00459 0.00494 0.00145 1.91116 A25 1.98136 -0.00003 -0.03704 0.00456 -0.03558 1.94578 A26 1.91344 -0.00033 0.01906 -0.00829 0.01243 1.92586 A27 1.90095 0.00032 -0.00024 -0.00447 -0.00411 1.89684 A28 1.90907 -0.00015 0.01642 0.00057 0.01726 1.92632 A29 1.90080 0.00027 -0.00254 0.00295 0.00197 1.90277 A30 1.85384 -0.00007 0.00583 0.00480 0.01021 1.86405 D1 0.94721 -0.00004 0.12750 0.16908 0.29649 1.24369 D2 -1.05595 0.00010 0.11871 0.15971 0.27740 -0.77855 D3 3.09257 0.00037 0.11956 0.14544 0.26406 -2.92656 D4 -2.19408 0.00005 0.15510 0.16214 0.31710 -1.87698 D5 2.08595 0.00020 0.14632 0.15277 0.29801 2.38396 D6 -0.04872 0.00046 0.14716 0.13850 0.28467 0.23596 D7 -3.13360 0.00012 0.00187 -0.02084 -0.01999 3.12959 D8 0.01386 -0.00013 0.01399 -0.02939 -0.01626 -0.00240 D9 0.00766 0.00001 -0.02765 -0.01343 -0.04199 -0.03433 D10 -3.12806 -0.00023 -0.01553 -0.02198 -0.03826 3.11687 D11 -0.40911 -0.00092 -0.18677 -0.12447 -0.31147 -0.72058 D12 -2.54981 -0.00045 -0.19537 -0.12223 -0.31785 -2.86766 D13 1.71178 -0.00037 -0.21324 -0.12087 -0.33473 1.37705 D14 1.72959 -0.00053 -0.19983 -0.15015 -0.35051 1.37907 D15 -0.41112 -0.00006 -0.20843 -0.14791 -0.35689 -0.76801 D16 -2.43271 0.00002 -0.22631 -0.14655 -0.37377 -2.80648 D17 -2.53887 -0.00070 -0.18914 -0.14417 -0.33303 -2.87190 D18 1.60362 -0.00023 -0.19774 -0.14194 -0.33941 1.26421 D19 -0.41798 -0.00014 -0.21562 -0.14057 -0.35628 -0.77426 D20 2.61482 -0.00023 -0.03751 -0.10911 -0.14726 2.46755 D21 -0.53229 0.00000 -0.04891 -0.10106 -0.15076 -0.68305 D22 -1.63737 -0.00033 -0.03739 -0.12083 -0.15813 -1.79550 D23 1.49871 -0.00009 -0.04879 -0.11279 -0.16163 1.33708 D24 0.48093 -0.00040 -0.04210 -0.11395 -0.15681 0.32412 D25 -2.66618 -0.00017 -0.05350 -0.10590 -0.16030 -2.82649 D26 1.09479 0.00008 -0.02130 0.12212 0.10088 1.19567 D27 -0.94423 0.00006 -0.03481 0.13242 0.09742 -0.84681 D28 -3.05248 -0.00020 -0.01261 0.11504 0.10272 -2.94976 D29 -0.93640 -0.00002 -0.02389 0.12918 0.10483 -0.83157 D30 -2.97542 -0.00004 -0.03739 0.13947 0.10138 -2.87404 D31 1.19951 -0.00031 -0.01519 0.12209 0.10668 1.30619 D32 -3.04634 0.00009 -0.01681 0.12424 0.10730 -2.93904 D33 1.19783 0.00007 -0.03031 0.13454 0.10385 1.30168 D34 -0.91043 -0.00020 -0.00811 0.11715 0.10915 -0.80128 D35 0.88934 0.00080 0.12718 0.00551 0.13078 1.02012 D36 3.03245 0.00023 0.13742 -0.00162 0.13448 -3.11625 D37 -1.23163 0.00022 0.15223 0.00606 0.15761 -1.07402 D38 3.02652 0.00059 0.13730 -0.00241 0.13383 -3.12284 D39 -1.11356 0.00003 0.14754 -0.00954 0.13753 -0.97603 D40 0.90555 0.00002 0.16235 -0.00186 0.16066 1.06620 D41 -1.21420 0.00022 0.14793 -0.00929 0.13792 -1.07629 D42 0.92891 -0.00035 0.15816 -0.01641 0.14162 1.07053 D43 2.94801 -0.00036 0.17297 -0.00874 0.16474 3.11276 Item Value Threshold Converged? Maximum Force 0.002096 0.000450 NO RMS Force 0.000400 0.000300 NO Maximum Displacement 0.574330 0.001800 NO RMS Displacement 0.156153 0.001200 NO Predicted change in Energy=-7.065417D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.641185 1.310248 0.039535 2 1 0 -1.190567 2.249180 0.024616 3 6 0 -1.493494 0.081216 -0.084832 4 1 0 -1.875123 0.031704 -1.126845 5 1 0 -2.381414 0.166090 0.570578 6 6 0 1.489331 0.006616 0.176182 7 1 0 2.426276 0.120951 -0.402928 8 1 0 1.800065 -0.183972 1.224476 9 6 0 0.691564 1.277987 0.136939 10 1 0 1.280084 2.190518 0.202981 11 6 0 0.688788 -1.193311 -0.356071 12 1 0 1.210566 -2.136892 -0.127660 13 1 0 0.625466 -1.120644 -1.460663 14 6 0 -0.730016 -1.211804 0.239748 15 1 0 -1.288332 -2.088507 -0.126241 16 1 0 -0.657976 -1.314732 1.341786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087950 0.000000 3 C 1.500805 2.191760 0.000000 4 H 2.125493 2.590690 1.110803 0.000000 5 H 2.149303 2.460784 1.106873 1.776410 0.000000 6 C 2.501445 3.497701 2.995152 3.608054 3.894053 7 H 3.319567 4.218259 3.932857 4.362803 4.905470 8 H 3.097819 4.037793 3.554172 4.368321 4.246751 9 C 1.336693 2.120907 2.501183 3.120617 3.296597 10 H 2.119638 2.477776 3.496388 4.047746 4.200001 11 C 2.862367 3.940513 2.541721 2.944214 3.483216 12 H 3.916595 5.002625 3.497682 3.901622 4.323608 13 H 3.124778 4.106061 2.797743 2.773496 3.850058 14 C 2.531546 3.498114 1.536278 2.173743 2.176041 15 H 3.463786 4.341410 2.179794 2.416780 2.600690 16 H 2.930300 3.836673 2.163792 3.064061 2.399549 6 7 8 9 10 6 C 0.000000 7 H 1.107388 0.000000 8 H 1.109865 1.770188 0.000000 9 C 1.501451 2.153931 2.132800 0.000000 10 H 2.194067 2.442129 2.636671 1.087857 0.000000 11 C 1.537526 2.179070 2.179869 2.519996 3.480298 12 H 2.182810 2.579065 2.447382 3.464213 4.340580 13 H 2.167081 2.429666 3.076851 2.882729 3.762982 14 C 2.532605 3.485893 2.903005 2.868888 3.951918 15 H 3.492336 4.330886 3.871677 3.914400 5.001520 16 H 2.777683 3.823326 2.708199 3.161503 4.164100 11 12 13 14 15 11 C 0.000000 12 H 1.102165 0.000000 13 H 1.108790 1.775388 0.000000 14 C 1.538944 2.180971 2.176474 0.000000 15 H 2.182476 2.499367 2.525879 1.101940 0.000000 16 H 2.170538 2.515287 3.088465 1.109176 1.775156 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 -0.672357 1.303637 -0.048829 2 1 0 -1.244489 2.227010 -0.109511 3 6 0 -1.495869 0.049768 -0.094198 4 1 0 -1.887273 -0.067086 -1.127170 5 1 0 -2.378549 0.150243 0.566066 6 6 0 1.490501 0.060427 0.134750 7 1 0 2.418168 0.164226 -0.461041 8 1 0 1.816927 -0.063699 1.188239 9 6 0 0.661745 1.308390 0.034219 10 1 0 1.228619 2.236841 0.042182 11 6 0 0.713682 -1.186034 -0.320085 12 1 0 1.260609 -2.102732 -0.045669 13 1 0 0.636841 -1.176920 -1.426172 14 6 0 -0.697823 -1.204620 0.292824 15 1 0 -1.238571 -2.113409 -0.016958 16 1 0 -0.611560 -1.243875 1.397944 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7157059 4.5295104 2.5403364 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4202245433 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: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_1\E1_prodOPT2_pm6_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998818 0.008609 -0.002214 -0.047777 Ang= 5.57 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.605618504042E-02 A.U. after 13 cycles NFock= 12 Conv=0.33D-08 -V/T= 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000040251 -0.000570682 0.000444942 2 1 -0.000083718 0.000385589 0.000031829 3 6 0.001114181 -0.000005640 -0.002534838 4 1 -0.001037149 0.000082347 -0.000004506 5 1 -0.000328289 -0.000000981 -0.000058891 6 6 -0.001184883 -0.000364801 0.000441911 7 1 -0.000244867 0.000093359 -0.000126478 8 1 0.000264403 0.000036768 0.000313706 9 6 0.000882814 0.000061703 -0.000357386 10 1 0.000216789 0.000309727 0.000459830 11 6 -0.002934104 0.002078261 -0.001261902 12 1 0.000435454 -0.000494788 0.000080080 13 1 -0.000156218 -0.001041271 0.000623511 14 6 0.003508178 0.001249654 0.002811468 15 1 -0.000362868 -0.000618968 -0.000305773 16 1 -0.000129974 -0.001200277 -0.000557504 ------------------------------------------------------------------- Cartesian Forces: Max 0.003508178 RMS 0.001054783 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002383216 RMS 0.000450849 Search for a local minimum. Step number 19 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 DE= -1.19D-03 DEPred=-7.07D-04 R= 1.69D+00 TightC=F SS= 1.41D+00 RLast= 1.41D+00 DXNew= 2.5227D+00 4.2422D+00 Trust test= 1.69D+00 RLast= 1.41D+00 DXMaxT set to 2.52D+00 ITU= 1 -1 1 1 0 0 1 1 1 1 0 0 1 -1 1 1 1 1 0 Eigenvalues --- 0.00076 0.00368 0.01278 0.01449 0.01758 Eigenvalues --- 0.02953 0.03077 0.04143 0.04440 0.04669 Eigenvalues --- 0.05323 0.05771 0.06910 0.08055 0.08311 Eigenvalues --- 0.08489 0.09434 0.09476 0.09702 0.11792 Eigenvalues --- 0.12293 0.15953 0.16032 0.18534 0.19506 Eigenvalues --- 0.22088 0.27603 0.28645 0.30917 0.31978 Eigenvalues --- 0.32144 0.32495 0.32578 0.32618 0.32960 Eigenvalues --- 0.33729 0.34051 0.35318 0.35802 0.39092 Eigenvalues --- 0.41430 0.65487 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-4.14801501D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.77253 -0.26987 0.31654 -0.92135 1.10216 Iteration 1 RMS(Cart)= 0.05720018 RMS(Int)= 0.00332675 Iteration 2 RMS(Cart)= 0.00225371 RMS(Int)= 0.00277235 Iteration 3 RMS(Cart)= 0.00000166 RMS(Int)= 0.00277234 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00277234 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05593 0.00037 0.00104 -0.00033 0.00071 2.05664 R2 2.83611 0.00029 -0.00187 0.00249 0.00210 2.83821 R3 2.52598 0.00000 -0.00043 0.00075 -0.00057 2.52542 R4 2.09911 0.00036 -0.00257 0.00169 -0.00087 2.09824 R5 2.09169 0.00023 0.00186 0.00079 0.00265 2.09433 R6 2.90315 0.00084 0.00231 0.00134 0.00618 2.90933 R7 2.09266 -0.00013 0.00014 -0.00087 -0.00074 2.09192 R8 2.09734 0.00036 -0.00052 0.00054 0.00001 2.09736 R9 2.83733 -0.00069 -0.00086 -0.00056 -0.00390 2.83343 R10 2.90550 -0.00020 0.00254 -0.00242 -0.00111 2.90439 R11 2.05575 0.00041 -0.00062 0.00014 -0.00049 2.05526 R12 2.08279 0.00065 -0.00275 0.00464 0.00189 2.08468 R13 2.09531 -0.00068 -0.00001 -0.00201 -0.00201 2.09330 R14 2.90818 -0.00238 -0.00025 -0.00477 -0.00458 2.90360 R15 2.08236 0.00078 -0.00031 0.00375 0.00344 2.08580 R16 2.09604 -0.00045 0.00105 -0.00269 -0.00164 2.09440 A1 2.00296 0.00012 0.00033 0.00270 -0.00127 2.00169 A2 2.12387 -0.00014 0.00250 -0.00082 -0.00264 2.12123 A3 2.15616 0.00002 -0.00306 -0.00178 0.00409 2.16024 A4 1.88530 0.00041 0.00606 0.00344 0.00581 1.89111 A5 1.92165 -0.00017 -0.00887 0.00020 -0.01306 1.90860 A6 1.97090 -0.00021 0.00577 -0.00116 0.01781 1.98871 A7 1.85800 -0.00041 -0.00291 -0.00362 -0.00485 1.85316 A8 1.90860 0.00047 0.00140 0.00211 0.00082 1.90942 A9 1.91569 -0.00009 -0.00231 -0.00104 -0.00775 1.90793 A10 1.84917 0.00009 -0.00092 0.00156 0.00109 1.85025 A11 1.92672 -0.00055 0.00232 -0.00217 -0.00114 1.92559 A12 1.91779 0.00003 -0.00155 0.00117 -0.00163 1.91617 A13 1.89532 0.00010 0.00480 -0.00100 0.00308 1.89839 A14 1.91636 -0.00024 0.00193 -0.00052 0.00074 1.91710 A15 1.95534 0.00056 -0.00615 0.00097 -0.00191 1.95343 A16 2.15568 -0.00070 -0.01125 0.00026 -0.00611 2.14958 A17 2.12184 0.00039 0.00464 0.00031 0.00258 2.12442 A18 2.00563 0.00031 0.00647 -0.00060 0.00352 2.00915 A19 1.92827 -0.00022 -0.00225 -0.00105 -0.00590 1.92236 A20 1.90017 0.00059 0.00318 0.00106 0.00369 1.90386 A21 1.93411 0.00006 0.00009 0.00236 0.00802 1.94214 A22 1.86460 -0.00022 0.00351 -0.00576 -0.00142 1.86319 A23 1.92403 -0.00016 -0.00354 0.00223 -0.00336 1.92067 A24 1.91116 -0.00005 -0.00109 0.00088 -0.00132 1.90984 A25 1.94578 -0.00044 0.00777 -0.00295 0.01611 1.96189 A26 1.92586 0.00000 -0.00403 0.00023 -0.00831 1.91755 A27 1.89684 0.00076 0.00555 0.00126 0.00500 1.90184 A28 1.92632 -0.00016 -0.00626 0.00113 -0.00893 1.91740 A29 1.90277 0.00023 0.00058 0.00176 -0.00020 1.90257 A30 1.86405 -0.00037 -0.00484 -0.00131 -0.00442 1.85963 D1 1.24369 -0.00034 -0.11617 0.00890 -0.10802 1.13567 D2 -0.77855 0.00001 -0.11123 0.01117 -0.09848 -0.87704 D3 -2.92656 0.00040 -0.10536 0.01319 -0.09124 -3.01780 D4 -1.87698 -0.00034 -0.12448 0.00365 -0.12166 -1.99864 D5 2.38396 0.00001 -0.11953 0.00592 -0.11212 2.27184 D6 0.23596 0.00040 -0.11367 0.00793 -0.10488 0.13108 D7 3.12959 0.00003 0.00996 -0.00384 0.00713 3.13672 D8 -0.00240 -0.00001 0.00722 0.00005 0.00789 0.00549 D9 -0.03433 0.00003 0.01882 0.00181 0.02169 -0.01264 D10 3.11687 0.00000 0.01608 0.00570 0.02245 3.13931 D11 -0.72058 -0.00085 0.12521 -0.00941 0.11493 -0.60565 D12 -2.86766 -0.00034 0.13124 -0.00896 0.12113 -2.74653 D13 1.37705 -0.00034 0.13597 -0.00824 0.12825 1.50531 D14 1.37907 -0.00013 0.13846 -0.00435 0.13487 1.51394 D15 -0.76801 0.00038 0.14449 -0.00389 0.14107 -0.62694 D16 -2.80648 0.00038 0.14922 -0.00317 0.14819 -2.65829 D17 -2.87190 -0.00041 0.13457 -0.00809 0.12512 -2.74677 D18 1.26421 0.00010 0.14061 -0.00763 0.13132 1.39553 D19 -0.77426 0.00010 0.14533 -0.00691 0.13844 -0.63582 D20 2.46755 -0.00025 0.05117 -0.00865 0.04275 2.51031 D21 -0.68305 -0.00022 0.05374 -0.01230 0.04204 -0.64102 D22 -1.79550 -0.00040 0.05422 -0.00856 0.04520 -1.75029 D23 1.33708 -0.00036 0.05680 -0.01221 0.04449 1.38157 D24 0.32412 -0.00028 0.05574 -0.00927 0.04699 0.37112 D25 -2.82649 -0.00024 0.05832 -0.01292 0.04628 -2.78020 D26 1.19567 0.00000 -0.02615 0.00216 -0.02441 1.17125 D27 -0.84681 0.00004 -0.03104 0.00912 -0.02149 -0.86829 D28 -2.94976 -0.00032 -0.03225 0.00588 -0.02729 -2.97704 D29 -0.83157 0.00002 -0.02522 -0.00010 -0.02522 -0.85678 D30 -2.87404 0.00007 -0.03010 0.00687 -0.02229 -2.89633 D31 1.30619 -0.00029 -0.03132 0.00363 -0.02809 1.27810 D32 -2.93904 -0.00030 -0.02840 0.00089 -0.02835 -2.96739 D33 1.30168 -0.00026 -0.03328 0.00785 -0.02543 1.27625 D34 -0.80128 -0.00062 -0.03450 0.00461 -0.03123 -0.83250 D35 1.02012 0.00069 -0.05948 0.00379 -0.05351 0.96661 D36 -3.11625 0.00027 -0.06422 0.00282 -0.05936 3.10758 D37 -1.07402 -0.00013 -0.07319 0.00292 -0.06990 -1.14392 D38 -3.12284 0.00035 -0.06481 0.00559 -0.05787 3.10248 D39 -0.97603 -0.00008 -0.06954 0.00462 -0.06371 -1.03974 D40 1.06620 -0.00048 -0.07852 0.00473 -0.07426 0.99194 D41 -1.07629 -0.00005 -0.06327 0.00041 -0.06234 -1.13863 D42 1.07053 -0.00047 -0.06800 -0.00056 -0.06819 1.00234 D43 3.11276 -0.00087 -0.07698 -0.00045 -0.07873 3.03402 Item Value Threshold Converged? Maximum Force 0.002383 0.000450 NO RMS Force 0.000451 0.000300 NO Maximum Displacement 0.220422 0.001800 NO RMS Displacement 0.057195 0.001200 NO Predicted change in Energy=-1.678780D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.633748 1.315738 0.004631 2 1 0 -1.178911 2.255777 -0.055177 3 6 0 -1.495072 0.086522 -0.049197 4 1 0 -1.977723 0.041293 -1.048127 5 1 0 -2.317780 0.181974 0.687220 6 6 0 1.485170 0.012504 0.199586 7 1 0 2.444729 0.113967 -0.342998 8 1 0 1.751678 -0.167520 1.261840 9 6 0 0.698246 1.285551 0.108681 10 1 0 1.289963 2.197459 0.142818 11 6 0 0.699983 -1.188110 -0.351948 12 1 0 1.224579 -2.128180 -0.111027 13 1 0 0.660698 -1.118493 -1.456785 14 6 0 -0.730032 -1.224306 0.208977 15 1 0 -1.282920 -2.073667 -0.228271 16 1 0 -0.684824 -1.405860 1.301379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088326 0.000000 3 C 1.501914 2.192182 0.000000 4 H 2.130441 2.554993 1.110342 0.000000 5 H 2.141801 2.479685 1.108274 1.773939 0.000000 6 C 2.495244 3.492064 2.991523 3.680930 3.837829 7 H 3.322969 4.219118 3.950835 4.478903 4.873137 8 H 3.077481 4.024333 3.510661 4.391809 4.124660 9 C 1.336393 2.119412 2.504643 3.169731 3.263281 10 H 2.120658 2.477487 3.499906 4.092087 4.168256 11 C 2.859238 3.934295 2.556288 3.027574 3.473312 12 H 3.915013 4.999897 3.507881 3.979888 4.303756 13 H 3.120386 4.090766 2.842659 2.910906 3.893495 14 C 2.550069 3.518842 1.539549 2.176875 2.174232 15 H 3.458863 4.334151 2.177956 2.372334 2.645180 16 H 3.015172 3.935982 2.169738 3.047297 2.359015 6 7 8 9 10 6 C 0.000000 7 H 1.106999 0.000000 8 H 1.109873 1.770610 0.000000 9 C 1.499388 2.151006 2.133286 0.000000 10 H 2.194393 2.431140 2.656787 1.087599 0.000000 11 C 1.536940 2.177068 2.179904 2.516184 3.472024 12 H 2.178742 2.563162 2.450874 3.461049 4.333575 13 H 2.168518 2.437672 3.079855 2.869062 3.735002 14 C 2.537106 3.489234 2.895549 2.889536 3.974070 15 H 3.492491 4.323687 3.881058 3.914447 4.999995 16 H 2.816838 3.848111 2.733422 3.252554 4.269187 11 12 13 14 15 11 C 0.000000 12 H 1.103166 0.000000 13 H 1.107725 1.774399 0.000000 14 C 1.536518 2.177130 2.172576 0.000000 15 H 2.175180 2.510830 2.489830 1.103759 0.000000 16 H 2.167625 2.482430 3.082285 1.108309 1.772996 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 -0.615193 1.331783 -0.067734 2 1 0 -1.146610 2.276632 -0.164225 3 6 0 -1.495863 0.115235 -0.054471 4 1 0 -1.991869 0.031887 -1.044366 5 1 0 -2.307541 0.257443 0.686627 6 6 0 1.485828 0.005362 0.161522 7 1 0 2.439822 0.066557 -0.396687 8 1 0 1.763091 -0.129937 1.227654 9 6 0 0.717403 1.285240 0.021536 10 1 0 1.323408 2.188236 0.006478 11 6 0 0.675361 -1.206668 -0.324593 12 1 0 1.188528 -2.142909 -0.046946 13 1 0 0.623042 -1.187211 -1.430910 14 6 0 -0.747760 -1.194356 0.254598 15 1 0 -1.319134 -2.053994 -0.136348 16 1 0 -0.691393 -1.326283 1.353582 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6934338 4.5307048 2.5281445 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.3125717001 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: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_1\E1_prodOPT2_pm6_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999803 -0.003271 0.000426 0.019587 Ang= -2.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.581473114039E-02 A.U. after 11 cycles NFock= 10 Conv=0.63D-08 -V/T= 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000390727 -0.001616472 0.001015260 2 1 -0.000295238 0.000146134 -0.000046004 3 6 0.001611262 -0.000174565 -0.002055171 4 1 -0.000222752 0.000150886 -0.000015554 5 1 -0.000384965 -0.000098838 -0.000204805 6 6 -0.000522153 -0.000884386 0.000280340 7 1 0.000177921 -0.000025676 -0.000137208 8 1 0.000182589 0.000049559 0.000318090 9 6 0.000077813 0.000263646 -0.000142355 10 1 0.000177854 0.000371398 0.000089262 11 6 -0.002005933 0.001700613 -0.001235363 12 1 0.000296044 -0.000578881 -0.000143632 13 1 0.000001861 -0.000498866 0.000083604 14 6 0.001809991 0.001909784 0.002460452 15 1 -0.000396968 -0.000354274 0.000089058 16 1 -0.000116599 -0.000360064 -0.000355973 ------------------------------------------------------------------- Cartesian Forces: Max 0.002460452 RMS 0.000857615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001229290 RMS 0.000338315 Search for a local minimum. Step number 20 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 DE= 2.41D-04 DEPred=-1.68D-04 R=-1.44D+00 Trust test=-1.44D+00 RLast= 5.33D-01 DXMaxT set to 1.26D+00 ITU= -1 1 -1 1 1 0 0 1 1 1 1 0 0 1 -1 1 1 1 1 0 Eigenvalues --- 0.00108 0.00377 0.01252 0.01467 0.01736 Eigenvalues --- 0.02937 0.03045 0.04168 0.04415 0.04652 Eigenvalues --- 0.05296 0.05754 0.06749 0.07910 0.08143 Eigenvalues --- 0.08625 0.09429 0.09603 0.09839 0.11782 Eigenvalues --- 0.12367 0.15963 0.16038 0.18764 0.19617 Eigenvalues --- 0.22056 0.27632 0.28462 0.30961 0.31604 Eigenvalues --- 0.32197 0.32291 0.32536 0.32602 0.33082 Eigenvalues --- 0.33404 0.34051 0.35309 0.35779 0.38892 Eigenvalues --- 0.41429 0.65461 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-4.34856409D-05. EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.45749 0.19290 0.00191 0.33904 0.00866 Iteration 1 RMS(Cart)= 0.06329154 RMS(Int)= 0.00222585 Iteration 2 RMS(Cart)= 0.00273790 RMS(Int)= 0.00023014 Iteration 3 RMS(Cart)= 0.00000199 RMS(Int)= 0.00023013 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05664 0.00028 0.00056 -0.00069 -0.00012 2.05651 R2 2.83821 -0.00123 -0.00098 -0.00019 -0.00148 2.83673 R3 2.52542 -0.00005 0.00027 0.00053 0.00064 2.52605 R4 2.09824 0.00010 -0.00162 0.00251 0.00089 2.09913 R5 2.09433 0.00014 0.00027 -0.00199 -0.00172 2.09261 R6 2.90933 -0.00091 -0.00489 -0.00020 -0.00529 2.90404 R7 2.09192 0.00022 0.00052 0.00018 0.00070 2.09262 R8 2.09736 0.00034 -0.00070 0.00092 0.00022 2.09758 R9 2.83343 0.00002 0.00311 0.00027 0.00351 2.83695 R10 2.90439 -0.00029 0.00274 -0.00095 0.00200 2.90640 R11 2.05526 0.00041 -0.00017 0.00114 0.00097 2.05623 R12 2.08468 0.00060 -0.00234 0.00164 -0.00070 2.08399 R13 2.09330 -0.00011 0.00072 0.00013 0.00085 2.09415 R14 2.90360 -0.00116 0.00362 -0.00351 0.00039 2.90399 R15 2.08580 0.00044 -0.00137 -0.00021 -0.00158 2.08422 R16 2.09440 -0.00030 0.00028 0.00058 0.00086 2.09526 A1 2.00169 -0.00034 -0.00104 0.00294 0.00241 2.00410 A2 2.12123 0.00004 0.00126 0.00078 0.00256 2.12379 A3 2.16024 0.00030 -0.00065 -0.00368 -0.00511 2.15513 A4 1.89111 0.00018 -0.00019 -0.00257 -0.00239 1.88873 A5 1.90860 -0.00016 0.00424 0.00742 0.01190 1.92049 A6 1.98871 0.00002 -0.01186 -0.00649 -0.01939 1.96932 A7 1.85316 -0.00019 0.00155 0.00073 0.00215 1.85531 A8 1.90942 0.00028 0.00416 -0.00163 0.00259 1.91202 A9 1.90793 -0.00015 0.00290 0.00298 0.00639 1.91432 A10 1.85025 -0.00004 0.00003 -0.00054 -0.00050 1.84976 A11 1.92559 -0.00005 0.00490 -0.00505 -0.00025 1.92534 A12 1.91617 0.00008 0.00351 -0.00246 0.00105 1.91722 A13 1.89839 0.00010 -0.00035 -0.00288 -0.00315 1.89525 A14 1.91710 0.00004 0.00097 -0.00137 -0.00040 1.91670 A15 1.95343 -0.00011 -0.00865 0.01160 0.00299 1.95642 A16 2.14958 -0.00057 -0.00231 0.00717 0.00446 2.15403 A17 2.12442 0.00024 0.00058 -0.00247 -0.00167 2.12275 A18 2.00915 0.00033 0.00164 -0.00469 -0.00283 2.00632 A19 1.92236 -0.00016 0.01081 -0.00536 0.00534 1.92771 A20 1.90386 0.00045 -0.00269 0.00260 -0.00006 1.90380 A21 1.94214 -0.00006 -0.01728 0.00659 -0.01018 1.93196 A22 1.86319 -0.00020 0.00346 -0.00254 0.00099 1.86418 A23 1.92067 -0.00005 0.00867 -0.00400 0.00434 1.92501 A24 1.90984 0.00003 -0.00267 0.00243 -0.00005 1.90979 A25 1.96189 -0.00018 -0.01982 -0.00178 -0.02188 1.94002 A26 1.91755 -0.00025 0.01222 -0.00356 0.00884 1.92639 A27 1.90184 0.00042 -0.00140 0.00142 0.00020 1.90204 A28 1.91740 -0.00011 0.00921 0.00046 0.00952 1.92692 A29 1.90257 0.00035 -0.00213 0.00285 0.00109 1.90366 A30 1.85963 -0.00021 0.00251 0.00082 0.00328 1.86291 D1 1.13567 -0.00018 0.03506 0.07835 0.11340 1.24907 D2 -0.87704 0.00003 0.03105 0.07493 0.10577 -0.77127 D3 -3.01780 0.00033 0.03242 0.07003 0.10228 -2.91552 D4 -1.99864 -0.00004 0.05277 0.07271 0.12541 -1.87323 D5 2.27184 0.00018 0.04876 0.06929 0.11778 2.38962 D6 0.13108 0.00047 0.05013 0.06439 0.11429 0.24537 D7 3.13672 0.00016 0.00450 -0.00928 -0.00500 3.13172 D8 0.00549 0.00003 0.01032 -0.01119 -0.00102 0.00447 D9 -0.01264 0.00000 -0.01444 -0.00327 -0.01782 -0.03045 D10 3.13931 -0.00012 -0.00862 -0.00517 -0.01383 3.12548 D11 -0.60565 -0.00087 -0.07154 -0.06008 -0.13176 -0.73740 D12 -2.74653 -0.00042 -0.07808 -0.05687 -0.13508 -2.88160 D13 1.50531 -0.00027 -0.08735 -0.05667 -0.14417 1.36114 D14 1.51394 -0.00041 -0.07681 -0.06904 -0.14600 1.36794 D15 -0.62694 0.00003 -0.08335 -0.06584 -0.14932 -0.77626 D16 -2.65829 0.00019 -0.09262 -0.06563 -0.15842 -2.81671 D17 -2.74677 -0.00057 -0.07092 -0.06741 -0.13832 -2.88509 D18 1.39553 -0.00012 -0.07745 -0.06420 -0.14164 1.25389 D19 -0.63582 0.00004 -0.08673 -0.06400 -0.15073 -0.78655 D20 2.51031 -0.00020 0.00491 -0.05717 -0.05225 2.45805 D21 -0.64102 -0.00008 -0.00057 -0.05537 -0.05599 -0.69701 D22 -1.75029 -0.00022 0.00751 -0.06230 -0.05479 -1.80509 D23 1.38157 -0.00010 0.00203 -0.06051 -0.05853 1.32304 D24 0.37112 -0.00018 0.00300 -0.05849 -0.05552 0.31560 D25 -2.78020 -0.00006 -0.00247 -0.05670 -0.05926 -2.83946 D26 1.17125 -0.00001 -0.03612 0.06150 0.02527 1.19653 D27 -0.86829 0.00007 -0.04505 0.06612 0.02103 -0.84726 D28 -2.97704 -0.00022 -0.02968 0.05719 0.02754 -2.94951 D29 -0.85678 -0.00002 -0.03879 0.06438 0.02550 -0.83128 D30 -2.89633 0.00006 -0.04771 0.06900 0.02126 -2.87507 D31 1.27810 -0.00024 -0.03235 0.06007 0.02776 1.30587 D32 -2.96739 -0.00009 -0.03337 0.06128 0.02778 -2.93961 D33 1.27625 -0.00001 -0.04229 0.06591 0.02353 1.29978 D34 -0.83250 -0.00031 -0.02693 0.05698 0.03004 -0.80246 D35 0.96661 0.00080 0.06415 0.00185 0.06566 1.03228 D36 3.10758 0.00028 0.07245 -0.00362 0.06859 -3.10702 D37 -1.14392 0.00016 0.07949 -0.00074 0.07862 -1.06531 D38 3.10248 0.00052 0.07188 -0.00325 0.06852 -3.11219 D39 -1.03974 0.00000 0.08018 -0.00872 0.07144 -0.96829 D40 0.99194 -0.00012 0.08722 -0.00584 0.08147 1.07342 D41 -1.13863 0.00026 0.07959 -0.00722 0.07223 -1.06640 D42 1.00234 -0.00026 0.08789 -0.01269 0.07516 1.07750 D43 3.03402 -0.00038 0.09493 -0.00981 0.08518 3.11921 Item Value Threshold Converged? Maximum Force 0.001229 0.000450 NO RMS Force 0.000338 0.000300 NO Maximum Displacement 0.245838 0.001800 NO RMS Displacement 0.063631 0.001200 NO Predicted change in Energy=-2.808619D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.640675 1.310376 0.039119 2 1 0 -1.190627 2.249368 0.026614 3 6 0 -1.490926 0.080188 -0.091684 4 1 0 -1.867497 0.027711 -1.135400 5 1 0 -2.384227 0.165653 0.557129 6 6 0 1.488150 0.006240 0.174332 7 1 0 2.422183 0.121995 -0.409149 8 1 0 1.803505 -0.186512 1.220981 9 6 0 0.691782 1.278416 0.141019 10 1 0 1.280022 2.190427 0.219727 11 6 0 0.685343 -1.192910 -0.357624 12 1 0 1.208841 -2.137191 -0.133021 13 1 0 0.614374 -1.120464 -1.461148 14 6 0 -0.728061 -1.210584 0.245284 15 1 0 -1.287424 -2.091534 -0.111758 16 1 0 -0.650729 -1.306529 1.347178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088260 0.000000 3 C 1.501132 2.193061 0.000000 4 H 2.128336 2.596958 1.110811 0.000000 5 H 2.149115 2.459267 1.107361 1.775018 0.000000 6 C 2.500190 3.497040 2.991843 3.602253 3.894515 7 H 3.315764 4.215210 3.926188 4.351745 4.902772 8 H 3.100240 4.040402 3.556332 4.367457 4.254623 9 C 1.336730 2.121156 2.500823 3.121445 3.297456 10 H 2.120421 2.478886 3.496890 4.052232 4.200032 11 C 2.860449 3.939058 2.535280 2.934594 3.479184 12 H 3.916128 5.002482 3.493883 3.892996 4.323139 13 H 3.120085 4.102101 2.783753 2.753925 3.836554 14 C 2.530885 3.497578 1.536750 2.176690 2.175812 15 H 3.466127 4.344185 2.181328 2.423949 2.597167 16 H 2.925630 3.831420 2.167773 3.069839 2.407595 6 7 8 9 10 6 C 0.000000 7 H 1.107369 0.000000 8 H 1.109989 1.770667 0.000000 9 C 1.501247 2.152738 2.132665 0.000000 10 H 2.194551 2.445082 2.631803 1.088111 0.000000 11 C 1.537998 2.179047 2.180624 2.521138 3.483382 12 H 2.183294 2.579218 2.447876 3.465374 4.342554 13 H 2.169733 2.432813 3.078980 2.885751 3.772324 14 C 2.529286 3.482540 2.899920 2.867394 3.949675 15 H 3.490891 4.330050 3.867706 3.916340 5.003684 16 H 2.770150 3.816824 2.700672 3.152633 4.150620 11 12 13 14 15 11 C 0.000000 12 H 1.102798 0.000000 13 H 1.108174 1.775118 0.000000 14 C 1.536724 2.180208 2.173054 0.000000 15 H 2.181693 2.496774 2.525998 1.102923 0.000000 16 H 2.168950 2.517735 3.085741 1.108763 1.774854 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 -0.661722 1.308889 -0.048869 2 1 0 -1.227207 2.236887 -0.106806 3 6 0 -1.493134 0.060023 -0.098751 4 1 0 -1.881863 -0.057273 -1.132691 5 1 0 -2.379506 0.167919 0.556193 6 6 0 1.489862 0.048202 0.130864 7 1 0 2.414458 0.145515 -0.470733 8 1 0 1.821471 -0.080107 1.182363 9 6 0 0.672256 1.303749 0.036716 10 1 0 1.246309 2.227911 0.056030 11 6 0 0.700334 -1.191598 -0.321885 12 1 0 1.242121 -2.113308 -0.051551 13 1 0 0.614330 -1.182748 -1.426681 14 6 0 -0.704904 -1.197458 0.300041 15 1 0 -1.254094 -2.105884 0.000723 16 1 0 -0.612170 -1.229757 1.404448 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7135653 4.5375966 2.5443769 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4485795952 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: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_1\E1_prodOPT2_pm6_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999871 0.003558 -0.001023 -0.015618 Ang= 1.84 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.611740884972E-02 A.U. after 12 cycles NFock= 11 Conv=0.66D-08 -V/T= 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000130399 -0.000484118 0.000250637 2 1 -0.000047774 0.000165093 0.000054845 3 6 0.000491817 0.000011165 -0.001583166 4 1 -0.000642423 0.000010438 0.000096710 5 1 -0.000221439 0.000031092 -0.000116835 6 6 -0.000811802 -0.000494097 0.000109718 7 1 -0.000150507 0.000047086 -0.000104160 8 1 0.000243387 -0.000024920 0.000199777 9 6 0.000644965 0.000091314 -0.000066158 10 1 0.000131418 0.000162120 0.000200971 11 6 -0.001597768 0.001682301 -0.000966477 12 1 0.000404710 -0.000269293 0.000010258 13 1 0.000188821 -0.000838669 0.000311681 14 6 0.002177909 0.001039270 0.002176288 15 1 -0.000271207 -0.000232130 -0.000157090 16 1 -0.000409707 -0.000896652 -0.000417001 ------------------------------------------------------------------- Cartesian Forces: Max 0.002177909 RMS 0.000712849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000846223 RMS 0.000256771 Search for a local minimum. Step number 21 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 DE= -3.03D-04 DEPred=-2.81D-04 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 5.84D-01 DXNew= 2.1213D+00 1.7514D+00 Trust test= 1.08D+00 RLast= 5.84D-01 DXMaxT set to 1.75D+00 ITU= 1 -1 1 -1 1 1 0 0 1 1 1 1 0 0 1 -1 1 1 1 1 ITU= 0 Eigenvalues --- 0.00115 0.00400 0.01203 0.01452 0.01706 Eigenvalues --- 0.02883 0.03086 0.04106 0.04421 0.04661 Eigenvalues --- 0.05355 0.05477 0.06043 0.07352 0.08057 Eigenvalues --- 0.08717 0.09409 0.09523 0.09703 0.11653 Eigenvalues --- 0.12225 0.15976 0.16042 0.18464 0.19494 Eigenvalues --- 0.21990 0.27076 0.29375 0.30444 0.31360 Eigenvalues --- 0.32161 0.32343 0.32539 0.32610 0.33035 Eigenvalues --- 0.33855 0.34497 0.35440 0.35764 0.38340 Eigenvalues --- 0.41457 0.65523 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-2.00685390D-05. DidBck=F Rises=F RFO-DIIS coefs: 4.24401 -2.92856 -1.51700 1.70725 -0.50570 Iteration 1 RMS(Cart)= 0.07678369 RMS(Int)= 0.00477801 Iteration 2 RMS(Cart)= 0.00401649 RMS(Int)= 0.00350212 Iteration 3 RMS(Cart)= 0.00000470 RMS(Int)= 0.00350212 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00350212 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05651 0.00017 0.00094 -0.00092 0.00002 2.05653 R2 2.83673 0.00006 -0.00179 0.00094 0.00092 2.83765 R3 2.52605 0.00020 0.00062 -0.00016 -0.00039 2.52567 R4 2.09913 0.00013 -0.00110 -0.00040 -0.00150 2.09763 R5 2.09261 0.00011 0.00341 -0.00051 0.00290 2.09551 R6 2.90404 0.00047 0.00415 0.00078 0.00779 2.91183 R7 2.09262 -0.00007 -0.00107 0.00037 -0.00070 2.09193 R8 2.09758 0.00026 0.00044 -0.00040 0.00003 2.09761 R9 2.83695 -0.00037 -0.00030 -0.00023 -0.00325 2.83369 R10 2.90640 -0.00045 -0.00085 -0.00042 -0.00246 2.90393 R11 2.05623 0.00022 -0.00056 -0.00048 -0.00104 2.05519 R12 2.08399 0.00042 0.00239 0.00080 0.00319 2.08718 R13 2.09415 -0.00038 -0.00135 -0.00054 -0.00189 2.09226 R14 2.90399 -0.00085 -0.00457 0.00081 -0.00376 2.90023 R15 2.08422 0.00037 0.00377 0.00015 0.00392 2.08814 R16 2.09526 -0.00037 -0.00140 -0.00140 -0.00280 2.09246 A1 2.00410 -0.00001 0.00299 0.00076 -0.00211 2.00199 A2 2.12379 -0.00011 0.00346 -0.00084 -0.00325 2.12054 A3 2.15513 0.00011 -0.00603 0.00011 0.00552 2.16065 A4 1.88873 0.00030 0.00906 0.00174 0.00583 1.89456 A5 1.92049 -0.00003 -0.00995 -0.00067 -0.01573 1.90477 A6 1.96932 -0.00029 0.00734 -0.00071 0.02305 1.99237 A7 1.85531 -0.00031 -0.00775 -0.00081 -0.00639 1.84892 A8 1.91202 0.00033 0.00250 -0.00014 -0.00087 1.91114 A9 1.91432 0.00001 -0.00251 0.00061 -0.00770 1.90662 A10 1.84976 0.00004 0.00105 0.00009 0.00187 1.85163 A11 1.92534 -0.00027 0.00116 -0.00004 -0.00068 1.92466 A12 1.91722 -0.00002 -0.00117 0.00133 -0.00187 1.91535 A13 1.89525 0.00005 0.00590 -0.00084 0.00364 1.89889 A14 1.91670 -0.00012 0.00222 -0.00076 0.00044 1.91714 A15 1.95642 0.00031 -0.00855 0.00019 -0.00307 1.95336 A16 2.15403 -0.00040 -0.01391 0.00009 -0.00686 2.14718 A17 2.12275 0.00023 0.00609 0.00010 0.00268 2.12543 A18 2.00632 0.00016 0.00788 -0.00013 0.00425 2.01057 A19 1.92771 -0.00023 -0.00548 0.00007 -0.00865 1.91906 A20 1.90380 0.00037 0.00464 0.00073 0.00449 1.90829 A21 1.93196 -0.00001 0.00532 -0.00034 0.01133 1.94329 A22 1.86418 -0.00024 -0.00287 -0.00303 -0.00486 1.85931 A23 1.92501 0.00002 -0.00327 0.00137 -0.00391 1.92110 A24 1.90979 0.00009 0.00198 0.00112 0.00107 1.91085 A25 1.94002 -0.00022 0.01165 -0.00107 0.02373 1.96375 A26 1.92639 -0.00013 -0.00679 -0.00064 -0.01290 1.91349 A27 1.90204 0.00042 0.00738 -0.00033 0.00447 1.90651 A28 1.92692 -0.00007 -0.00807 0.00034 -0.01139 1.91553 A29 1.90366 0.00031 0.00349 0.00210 0.00152 1.90517 A30 1.86291 -0.00030 -0.00852 -0.00035 -0.00666 1.85624 D1 1.24907 -0.00017 -0.14219 0.00028 -0.14269 1.10637 D2 -0.77127 0.00005 -0.13275 0.00064 -0.12987 -0.90114 D3 -2.91552 0.00027 -0.12655 0.00085 -0.12435 -3.03987 D4 -1.87323 -0.00015 -0.15821 -0.00160 -0.16062 -2.03385 D5 2.38962 0.00007 -0.14877 -0.00124 -0.14779 2.24183 D6 0.24537 0.00029 -0.14257 -0.00102 -0.14228 0.10309 D7 3.13172 0.00006 0.00829 0.00215 0.01201 -3.13946 D8 0.00447 0.00000 0.00560 -0.00325 0.00340 0.00787 D9 -0.03045 0.00004 0.02546 0.00417 0.03113 0.00068 D10 3.12548 -0.00002 0.02276 -0.00123 0.02252 -3.13518 D11 -0.73740 -0.00054 0.15848 -0.00187 0.15609 -0.58131 D12 -2.88160 -0.00021 0.16541 -0.00113 0.16345 -2.71815 D13 1.36114 -0.00002 0.17521 -0.00015 0.17624 1.53738 D14 1.36794 -0.00012 0.17773 -0.00024 0.17860 1.54654 D15 -0.77626 0.00020 0.18465 0.00051 0.18596 -0.59030 D16 -2.81671 0.00039 0.19446 0.00149 0.19875 -2.61795 D17 -2.88509 -0.00030 0.16852 -0.00095 0.16606 -2.71903 D18 1.25389 0.00002 0.17545 -0.00020 0.17342 1.42731 D19 -0.78655 0.00021 0.18526 0.00077 0.18621 -0.60034 D20 2.45805 -0.00016 0.05615 -0.00172 0.05497 2.51303 D21 -0.69701 -0.00010 0.05870 0.00335 0.06305 -0.63396 D22 -1.80509 -0.00024 0.06162 -0.00212 0.05894 -1.74615 D23 1.32304 -0.00018 0.06417 0.00295 0.06702 1.39005 D24 0.31560 -0.00015 0.06267 -0.00353 0.06000 0.37560 D25 -2.83946 -0.00009 0.06522 0.00154 0.06808 -2.77139 D26 1.19653 -0.00004 -0.02692 -0.00248 -0.02985 1.16667 D27 -0.84726 0.00016 -0.02293 0.00073 -0.02162 -0.86888 D28 -2.94951 -0.00018 -0.03086 -0.00092 -0.03307 -2.98257 D29 -0.83128 0.00000 -0.02876 -0.00291 -0.03130 -0.86258 D30 -2.87507 0.00021 -0.02477 0.00029 -0.02306 -2.89813 D31 1.30587 -0.00014 -0.03271 -0.00136 -0.03451 1.27136 D32 -2.93961 -0.00019 -0.03197 -0.00145 -0.03418 -2.97379 D33 1.29978 0.00002 -0.02799 0.00176 -0.02594 1.27384 D34 -0.80246 -0.00033 -0.03592 0.00011 -0.03739 -0.83985 D35 1.03228 0.00052 -0.08044 0.00240 -0.07454 0.95774 D36 -3.10702 0.00016 -0.08686 0.00109 -0.08274 3.09343 D37 -1.06531 -0.00006 -0.09934 0.00211 -0.09641 -1.16171 D38 -3.11219 0.00023 -0.08572 0.00319 -0.08050 3.09050 D39 -0.96829 -0.00013 -0.09214 0.00188 -0.08870 -1.05699 D40 1.07342 -0.00034 -0.10463 0.00290 -0.10237 0.97105 D41 -1.06640 0.00001 -0.08998 0.00098 -0.08806 -1.15446 D42 1.07750 -0.00035 -0.09639 -0.00033 -0.09626 0.98124 D43 3.11921 -0.00057 -0.10888 0.00069 -0.10993 3.00928 Item Value Threshold Converged? Maximum Force 0.000846 0.000450 NO RMS Force 0.000257 0.000300 YES Maximum Displacement 0.293206 0.001800 NO RMS Displacement 0.076720 0.001200 NO Predicted change in Energy=-3.761823D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.632120 1.317040 -0.005428 2 1 0 -1.176305 2.256666 -0.078189 3 6 0 -1.494174 0.088061 -0.041924 4 1 0 -2.002435 0.042374 -1.027684 5 1 0 -2.300980 0.187460 0.712287 6 6 0 1.483710 0.013841 0.205075 7 1 0 2.447114 0.113354 -0.331021 8 1 0 1.741209 -0.165227 1.269848 9 6 0 0.699498 1.288059 0.105285 10 1 0 1.291773 2.199732 0.134415 11 6 0 0.701580 -1.186175 -0.351398 12 1 0 1.229173 -2.125518 -0.108149 13 1 0 0.667373 -1.121057 -1.456126 14 6 0 -0.728740 -1.226531 0.203545 15 1 0 -1.281813 -2.068557 -0.250454 16 1 0 -0.690827 -1.428874 1.291520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088269 0.000000 3 C 1.501619 2.192077 0.000000 4 H 2.132498 2.546983 1.110018 0.000000 5 H 2.139196 2.484222 1.108896 1.771349 0.000000 6 C 2.493867 3.490871 2.989031 3.697799 3.822471 7 H 3.322131 4.217449 3.951957 4.504316 4.861931 8 H 3.075083 4.024259 3.500371 4.397343 4.095675 9 C 1.336526 2.119080 2.504767 3.183676 3.253096 10 H 2.121335 2.477872 3.500249 4.105664 4.158250 11 C 2.857366 3.931190 2.557496 3.046046 3.468957 12 H 3.914866 4.999077 3.510119 3.998574 4.299414 13 H 3.120500 4.087404 2.852055 2.943639 3.901967 14 C 2.553969 3.523116 1.540875 2.179070 2.174885 15 H 3.456068 4.329938 2.177059 2.362078 2.656159 16 H 3.037362 3.961691 2.173599 3.043616 2.353856 6 7 8 9 10 6 C 0.000000 7 H 1.107000 0.000000 8 H 1.110006 1.771635 0.000000 9 C 1.499525 2.150455 2.133872 0.000000 10 H 2.195439 2.429901 2.661622 1.087560 0.000000 11 C 1.536694 2.176253 2.179817 2.516028 3.471125 12 H 2.177099 2.558437 2.450265 3.461014 4.332499 13 H 2.171172 2.440719 3.081829 2.871041 3.734613 14 C 2.536427 3.488137 2.892061 2.893558 3.978257 15 H 3.491705 4.321125 3.882351 3.913951 4.998976 16 H 2.826730 3.854579 2.740816 3.274428 4.293760 11 12 13 14 15 11 C 0.000000 12 H 1.104486 0.000000 13 H 1.107174 1.772457 0.000000 14 C 1.534733 2.176869 2.171351 0.000000 15 H 2.173163 2.515660 2.480066 1.104995 0.000000 16 H 2.167229 2.476043 3.080425 1.107280 1.770916 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 -0.602984 1.337255 -0.074003 2 1 0 -1.125645 2.285773 -0.181092 3 6 0 -1.494405 0.129193 -0.045508 4 1 0 -2.017098 0.052911 -1.021783 5 1 0 -2.288189 0.281011 0.713773 6 6 0 1.483987 -0.006610 0.166737 7 1 0 2.442030 0.045943 -0.385387 8 1 0 1.751758 -0.145253 1.235002 9 6 0 0.728965 1.280742 0.020983 10 1 0 1.343071 2.178137 0.002498 11 6 0 0.666007 -1.210382 -0.326486 12 1 0 1.174431 -2.150773 -0.048891 13 1 0 0.618188 -1.192723 -1.432487 14 6 0 -0.757112 -1.191669 0.247785 15 1 0 -1.336212 -2.038999 -0.161713 16 1 0 -0.709079 -1.347203 1.343035 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6870594 4.5336793 2.5268148 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.2931324228 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: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_1\E1_prodOPT2_pm6_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999795 -0.004244 0.000950 0.019779 Ang= -2.32 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.572100988629E-02 A.U. after 13 cycles NFock= 12 Conv=0.19D-08 -V/T= 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000051147 -0.001620785 0.001315005 2 1 -0.000384350 0.000152796 -0.000026967 3 6 0.001375105 -0.000526619 -0.001430815 4 1 0.000153010 0.000092006 -0.000175954 5 1 -0.000273760 -0.000194369 -0.000165689 6 6 -0.000431685 -0.000532911 0.000217263 7 1 0.000259164 -0.000024648 -0.000040488 8 1 0.000183865 0.000054691 0.000201922 9 6 -0.000140004 -0.000024320 -0.000506648 10 1 0.000147470 0.000290092 0.000038132 11 6 -0.000857770 0.000906423 -0.000905037 12 1 -0.000024691 -0.000319889 -0.000185971 13 1 0.000036725 -0.000038206 -0.000105336 14 6 0.000302607 0.001861692 0.001484771 15 1 -0.000228182 -0.000158127 0.000270791 16 1 -0.000066356 0.000082174 0.000015021 ------------------------------------------------------------------- Cartesian Forces: Max 0.001861692 RMS 0.000619972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001677577 RMS 0.000308182 Search for a local minimum. Step number 22 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 20 21 22 DE= 3.96D-04 DEPred=-3.76D-04 R=-1.05D+00 Trust test=-1.05D+00 RLast= 7.16D-01 DXMaxT set to 8.76D-01 ITU= -1 1 -1 1 -1 1 1 0 0 1 1 1 1 0 0 1 -1 1 1 1 ITU= 1 0 Eigenvalues --- 0.00102 0.00396 0.01239 0.01479 0.01717 Eigenvalues --- 0.02920 0.03035 0.04153 0.04411 0.04629 Eigenvalues --- 0.05172 0.05350 0.05893 0.07562 0.08195 Eigenvalues --- 0.08912 0.09435 0.09661 0.09919 0.11743 Eigenvalues --- 0.12366 0.15986 0.16043 0.18918 0.19677 Eigenvalues --- 0.21943 0.27040 0.29374 0.30731 0.31404 Eigenvalues --- 0.32134 0.32399 0.32538 0.32611 0.32950 Eigenvalues --- 0.33848 0.34450 0.35455 0.35784 0.38949 Eigenvalues --- 0.41673 0.65550 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-4.46398048D-05. DidBck=T Rises=T En-DIIS coefs: 0.21040 0.78960 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.09252448 RMS(Int)= 0.00525078 Iteration 2 RMS(Cart)= 0.00624454 RMS(Int)= 0.00062754 Iteration 3 RMS(Cart)= 0.00002258 RMS(Int)= 0.00062707 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00062707 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05653 0.00033 -0.00001 0.00043 0.00042 2.05695 R2 2.83765 -0.00123 -0.00073 -0.00053 -0.00151 2.83614 R3 2.52567 -0.00019 0.00030 0.00063 0.00117 2.52684 R4 2.09763 0.00008 0.00118 0.00039 0.00157 2.09920 R5 2.09551 0.00007 -0.00229 0.00004 -0.00225 2.09326 R6 2.91183 -0.00168 -0.00615 -0.00089 -0.00759 2.90424 R7 2.09193 0.00024 0.00055 0.00051 0.00107 2.09299 R8 2.09761 0.00023 -0.00003 0.00073 0.00070 2.09831 R9 2.83369 -0.00015 0.00257 -0.00002 0.00306 2.83675 R10 2.90393 -0.00024 0.00195 -0.00123 0.00091 2.90484 R11 2.05519 0.00032 0.00082 0.00105 0.00188 2.05707 R12 2.08718 0.00022 -0.00252 0.00198 -0.00054 2.08664 R13 2.09226 0.00010 0.00149 -0.00135 0.00015 2.09240 R14 2.90023 -0.00033 0.00297 -0.00289 -0.00002 2.90021 R15 2.08814 0.00012 -0.00309 0.00164 -0.00145 2.08669 R16 2.09246 0.00000 0.00221 -0.00132 0.00090 2.09335 A1 2.00199 -0.00046 0.00166 0.00125 0.00387 2.00586 A2 2.12054 0.00006 0.00257 -0.00005 0.00349 2.12403 A3 2.16065 0.00040 -0.00436 -0.00120 -0.00749 2.15316 A4 1.89456 0.00007 -0.00460 0.00369 -0.00003 1.89452 A5 1.90477 -0.00002 0.01242 0.00301 0.01635 1.92112 A6 1.99237 0.00004 -0.01820 -0.00794 -0.02894 1.96343 A7 1.84892 -0.00002 0.00505 -0.00349 0.00115 1.85007 A8 1.91114 0.00017 0.00069 0.00414 0.00544 1.91659 A9 1.90662 -0.00023 0.00608 0.00088 0.00797 1.91459 A10 1.85163 -0.00012 -0.00148 0.00002 -0.00160 1.85003 A11 1.92466 0.00012 0.00054 -0.00380 -0.00288 1.92178 A12 1.91535 0.00012 0.00147 -0.00234 -0.00052 1.91484 A13 1.89889 0.00007 -0.00287 -0.00035 -0.00299 1.89590 A14 1.91714 0.00015 -0.00035 0.00004 -0.00009 1.91705 A15 1.95336 -0.00033 0.00242 0.00612 0.00753 1.96088 A16 2.14718 -0.00040 0.00541 0.00214 0.00638 2.15355 A17 2.12543 0.00017 -0.00212 -0.00034 -0.00188 2.12355 A18 2.01057 0.00023 -0.00335 -0.00183 -0.00461 2.00595 A19 1.91906 -0.00007 0.00683 -0.00363 0.00384 1.92290 A20 1.90829 0.00022 -0.00354 0.00551 0.00215 1.91043 A21 1.94329 -0.00002 -0.00894 -0.00145 -0.01170 1.93158 A22 1.85931 -0.00008 0.00384 -0.00396 -0.00034 1.85897 A23 1.92110 -0.00008 0.00309 0.00104 0.00457 1.92567 A24 1.91085 0.00003 -0.00084 0.00246 0.00201 1.91286 A25 1.96375 -0.00011 -0.01874 -0.01003 -0.03116 1.93259 A26 1.91349 -0.00022 0.01018 -0.00172 0.00944 1.92293 A27 1.90651 0.00018 -0.00353 0.00732 0.00437 1.91088 A28 1.91553 -0.00006 0.00900 0.00143 0.01115 1.92668 A29 1.90517 0.00032 -0.00120 0.00683 0.00642 1.91159 A30 1.85624 -0.00010 0.00526 -0.00339 0.00141 1.85765 D1 1.10637 -0.00003 0.11267 0.05636 0.16924 1.27561 D2 -0.90114 -0.00002 0.10254 0.05690 0.15906 -0.74207 D3 -3.03987 0.00027 0.09819 0.05903 0.15688 -2.88299 D4 -2.03385 0.00019 0.12683 0.05809 0.18509 -1.84875 D5 2.24183 0.00019 0.11670 0.05863 0.17492 2.41674 D6 0.10309 0.00048 0.11234 0.06076 0.17273 0.27583 D7 -3.13946 0.00010 -0.00948 -0.00033 -0.01010 3.13363 D8 0.00787 0.00008 -0.00269 0.00493 0.00208 0.00995 D9 0.00068 -0.00013 -0.02458 -0.00217 -0.02700 -0.02633 D10 -3.13518 -0.00015 -0.01779 0.00309 -0.01482 3.13319 D11 -0.58131 -0.00065 -0.12325 -0.07039 -0.19330 -0.77461 D12 -2.71815 -0.00033 -0.12906 -0.06412 -0.19289 -2.91104 D13 1.53738 -0.00019 -0.13916 -0.06324 -0.20253 1.33485 D14 1.54654 -0.00041 -0.14102 -0.06803 -0.20916 1.33738 D15 -0.59030 -0.00009 -0.14684 -0.06176 -0.20875 -0.79904 D16 -2.61795 0.00005 -0.15694 -0.06088 -0.21839 -2.83634 D17 -2.71903 -0.00047 -0.13112 -0.06942 -0.20016 -2.91920 D18 1.42731 -0.00015 -0.13694 -0.06314 -0.19975 1.22756 D19 -0.60034 -0.00001 -0.14704 -0.06227 -0.20939 -0.80973 D20 2.51303 -0.00005 -0.04341 -0.04335 -0.08682 2.42621 D21 -0.63396 -0.00003 -0.04979 -0.04829 -0.09825 -0.73221 D22 -1.74615 -0.00008 -0.04654 -0.04566 -0.09205 -1.83820 D23 1.39005 -0.00006 -0.05292 -0.05060 -0.10348 1.28657 D24 0.37560 -0.00006 -0.04737 -0.04188 -0.08933 0.28627 D25 -2.77139 -0.00004 -0.05375 -0.04682 -0.10076 -2.87214 D26 1.16667 0.00003 0.02357 0.03021 0.05390 1.22058 D27 -0.86888 0.00005 0.01707 0.03388 0.05084 -0.81804 D28 -2.98257 -0.00013 0.02611 0.02804 0.05442 -2.92815 D29 -0.86258 0.00002 0.02471 0.03152 0.05619 -0.80639 D30 -2.89813 0.00004 0.01821 0.03519 0.05313 -2.84500 D31 1.27136 -0.00014 0.02725 0.02936 0.05671 1.32807 D32 -2.97379 0.00004 0.02699 0.02788 0.05503 -2.91876 D33 1.27384 0.00006 0.02048 0.03155 0.05197 1.32581 D34 -0.83985 -0.00012 0.02952 0.02571 0.05555 -0.78430 D35 0.95774 0.00062 0.05885 0.02984 0.08802 1.04576 D36 3.09343 0.00022 0.06533 0.02177 0.08656 -3.10319 D37 -1.16171 0.00025 0.07612 0.02240 0.09843 -1.06328 D38 3.09050 0.00047 0.06356 0.02496 0.08810 -3.10459 D39 -1.05699 0.00006 0.07004 0.01689 0.08664 -0.97035 D40 0.97105 0.00009 0.08083 0.01753 0.09851 1.06955 D41 -1.15446 0.00034 0.06953 0.02222 0.09154 -1.06291 D42 0.98124 -0.00007 0.07601 0.01415 0.09009 1.07132 D43 3.00928 -0.00004 0.08680 0.01478 0.10195 3.11123 Item Value Threshold Converged? Maximum Force 0.001678 0.000450 NO RMS Force 0.000308 0.000300 NO Maximum Displacement 0.364441 0.001800 NO RMS Displacement 0.093986 0.001200 NO Predicted change in Energy=-3.994689D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.642205 1.310432 0.047028 2 1 0 -1.193823 2.248792 0.049675 3 6 0 -1.487816 0.080014 -0.106186 4 1 0 -1.842787 0.023834 -1.157294 5 1 0 -2.398071 0.163977 0.519433 6 6 0 1.487992 0.006826 0.163461 7 1 0 2.407116 0.128822 -0.442366 8 1 0 1.829541 -0.189049 1.201688 9 6 0 0.690354 1.278479 0.152974 10 1 0 1.277548 2.189334 0.255415 11 6 0 0.680594 -1.193922 -0.355400 12 1 0 1.207445 -2.136099 -0.123033 13 1 0 0.605789 -1.139071 -1.458759 14 6 0 -0.727004 -1.205235 0.256083 15 1 0 -1.289266 -2.090735 -0.088979 16 1 0 -0.651371 -1.291753 1.357861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088490 0.000000 3 C 1.500821 2.194157 0.000000 4 H 2.132398 2.613114 1.110850 0.000000 5 H 2.149555 2.453026 1.107706 1.771833 0.000000 6 C 2.500138 3.497356 2.988897 3.583124 3.905496 7 H 3.306670 4.207509 3.909718 4.310895 4.900623 8 H 3.113071 4.051041 3.576002 4.369910 4.296836 9 C 1.337146 2.121863 2.499582 3.115725 3.303752 10 H 2.121638 2.480633 3.496746 4.052361 4.204991 11 C 2.860688 3.940787 2.527256 2.914347 3.476694 12 H 3.915188 5.002318 3.489394 3.878005 4.324680 13 H 3.134477 4.122086 2.774672 2.727408 3.825487 14 C 2.525762 3.491536 1.536859 2.180187 2.176363 15 H 3.464841 4.342791 2.179878 2.432918 2.585216 16 H 2.913715 3.813275 2.173664 3.078351 2.423442 6 7 8 9 10 6 C 0.000000 7 H 1.107563 0.000000 8 H 1.110377 1.771312 0.000000 9 C 1.501146 2.150211 2.133350 0.000000 10 H 2.194558 2.451230 2.618556 1.088553 0.000000 11 C 1.537174 2.176716 2.180452 2.524144 3.489394 12 H 2.180117 2.582838 2.435753 3.464520 4.342523 13 H 2.173237 2.425982 3.078651 2.906782 3.803674 14 C 2.526634 3.477103 2.909077 2.861533 3.942249 15 H 3.489506 4.326033 3.874170 3.915232 5.002613 16 H 2.773044 3.822721 2.719425 3.139757 4.129659 11 12 13 14 15 11 C 0.000000 12 H 1.104202 0.000000 13 H 1.107251 1.772066 0.000000 14 C 1.534723 2.179984 2.172878 0.000000 15 H 2.180735 2.497355 2.524519 1.104227 0.000000 16 H 2.172318 2.522135 3.088221 1.107755 1.771617 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 -0.667776 1.306133 -0.045092 2 1 0 -1.238299 2.232030 -0.090134 3 6 0 -1.490114 0.052489 -0.112932 4 1 0 -1.857707 -0.073103 -1.153648 5 1 0 -2.393554 0.155758 0.519637 6 6 0 1.489868 0.053638 0.117752 7 1 0 2.398242 0.157277 -0.507397 8 1 0 1.849004 -0.073356 1.160743 9 6 0 0.666440 1.306585 0.043385 10 1 0 1.236270 2.233221 0.083203 11 6 0 0.700303 -1.191419 -0.317362 12 1 0 1.249244 -2.107614 -0.037162 13 1 0 0.609843 -1.203837 -1.420842 14 6 0 -0.698582 -1.193797 0.313898 15 1 0 -1.247206 -2.109089 0.030049 16 1 0 -0.606671 -1.213062 1.417665 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7148443 4.5433162 2.5486315 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4740097719 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: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_1\E1_prodOPT2_pm6_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999751 0.005481 -0.001376 -0.021597 Ang= 2.56 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.617700538760E-02 A.U. after 13 cycles NFock= 12 Conv=0.17D-08 -V/T= 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000253029 0.000017656 -0.000009743 2 1 0.000045687 -0.000002937 0.000046495 3 6 -0.000243079 0.000068672 -0.000245253 4 1 -0.000072153 -0.000018254 0.000166825 5 1 -0.000070481 0.000054350 -0.000012708 6 6 -0.000139824 0.000107591 -0.000090121 7 1 0.000078875 0.000073193 -0.000010833 8 1 0.000081004 0.000023843 -0.000000438 9 6 0.000013274 0.000129958 0.000126174 10 1 -0.000034447 -0.000034269 -0.000031107 11 6 -0.000141862 0.000155161 0.000004378 12 1 0.000087307 -0.000110750 -0.000050103 13 1 0.000087584 -0.000275891 0.000063410 14 6 0.000245993 0.000079497 0.000368679 15 1 -0.000032410 -0.000087218 -0.000050482 16 1 -0.000158499 -0.000180602 -0.000275174 ------------------------------------------------------------------- Cartesian Forces: Max 0.000368679 RMS 0.000131524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000283365 RMS 0.000076279 Search for a local minimum. Step number 23 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 21 22 23 DE= -4.56D-04 DEPred=-3.99D-04 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 8.42D-01 DXNew= 1.4728D+00 2.5268D+00 Trust test= 1.14D+00 RLast= 8.42D-01 DXMaxT set to 1.47D+00 ITU= 1 -1 1 -1 1 -1 1 1 0 0 1 1 1 1 0 0 1 -1 1 1 ITU= 1 1 0 Eigenvalues --- 0.00107 0.00345 0.01288 0.01456 0.01741 Eigenvalues --- 0.02934 0.03076 0.04081 0.04462 0.04571 Eigenvalues --- 0.04691 0.05358 0.05785 0.07528 0.08054 Eigenvalues --- 0.08694 0.09389 0.09504 0.09705 0.11716 Eigenvalues --- 0.12177 0.15981 0.16039 0.18458 0.19526 Eigenvalues --- 0.21643 0.27242 0.29477 0.30719 0.31266 Eigenvalues --- 0.32140 0.32365 0.32538 0.32625 0.32907 Eigenvalues --- 0.33875 0.34487 0.35411 0.35718 0.40110 Eigenvalues --- 0.41653 0.65532 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-1.78417633D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.20974 0.08901 -0.52494 0.03592 0.19028 Iteration 1 RMS(Cart)= 0.00687530 RMS(Int)= 0.00013860 Iteration 2 RMS(Cart)= 0.00003208 RMS(Int)= 0.00013583 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013583 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05695 -0.00003 -0.00001 -0.00009 -0.00010 2.05684 R2 2.83614 0.00022 -0.00011 0.00001 -0.00003 2.83611 R3 2.52684 -0.00009 0.00009 -0.00061 -0.00057 2.52627 R4 2.09920 -0.00013 -0.00015 -0.00031 -0.00046 2.09874 R5 2.09326 0.00005 0.00028 0.00005 0.00033 2.09359 R6 2.90424 0.00028 0.00076 0.00024 0.00113 2.90538 R7 2.09299 0.00008 0.00000 0.00049 0.00049 2.09348 R8 2.09831 0.00002 0.00010 0.00004 0.00014 2.09845 R9 2.83675 -0.00004 -0.00038 -0.00017 -0.00068 2.83608 R10 2.90484 0.00019 -0.00079 0.00150 0.00065 2.90549 R11 2.05707 -0.00005 -0.00004 -0.00005 -0.00009 2.05698 R12 2.08664 0.00013 0.00064 0.00060 0.00123 2.08787 R13 2.09240 -0.00008 -0.00034 -0.00014 -0.00048 2.09192 R14 2.90021 0.00011 -0.00034 -0.00040 -0.00072 2.89949 R15 2.08669 0.00010 0.00057 0.00049 0.00106 2.08775 R16 2.09335 -0.00027 -0.00053 -0.00074 -0.00128 2.09208 A1 2.00586 -0.00002 -0.00012 0.00013 -0.00019 2.00567 A2 2.12403 -0.00011 -0.00032 -0.00029 -0.00081 2.12322 A3 2.15316 0.00013 0.00046 0.00014 0.00101 2.15417 A4 1.89452 0.00006 0.00117 -0.00007 0.00092 1.89544 A5 1.92112 0.00003 -0.00148 0.00018 -0.00151 1.91961 A6 1.96343 -0.00013 0.00181 -0.00034 0.00211 1.96554 A7 1.85007 -0.00007 -0.00123 -0.00002 -0.00116 1.84891 A8 1.91659 0.00005 0.00014 0.00005 0.00007 1.91666 A9 1.91459 0.00006 -0.00060 0.00021 -0.00062 1.91397 A10 1.85003 -0.00003 0.00013 -0.00066 -0.00051 1.84951 A11 1.92178 -0.00005 -0.00054 -0.00052 -0.00112 1.92065 A12 1.91484 0.00004 -0.00059 0.00068 0.00002 1.91486 A13 1.89590 -0.00005 0.00059 -0.00106 -0.00051 1.89539 A14 1.91705 0.00000 0.00006 -0.00015 -0.00013 1.91692 A15 1.96088 0.00007 0.00035 0.00156 0.00209 1.96297 A16 2.15355 -0.00002 -0.00056 0.00031 -0.00002 2.15354 A17 2.12355 0.00000 0.00029 -0.00027 -0.00009 2.12347 A18 2.00595 0.00002 0.00027 -0.00004 0.00012 2.00607 A19 1.92290 0.00002 -0.00186 0.00074 -0.00126 1.92165 A20 1.91043 0.00006 0.00110 0.00042 0.00150 1.91193 A21 1.93158 -0.00002 0.00170 0.00150 0.00345 1.93504 A22 1.85897 -0.00010 -0.00148 -0.00115 -0.00259 1.85638 A23 1.92567 0.00004 -0.00055 -0.00041 -0.00105 1.92462 A24 1.91286 0.00000 0.00100 -0.00121 -0.00028 1.91258 A25 1.93259 0.00000 0.00244 0.00062 0.00359 1.93618 A26 1.92293 0.00004 -0.00229 0.00067 -0.00185 1.92108 A27 1.91088 -0.00001 0.00125 -0.00027 0.00087 1.91175 A28 1.92668 -0.00003 -0.00152 -0.00032 -0.00201 1.92467 A29 1.91159 0.00005 0.00159 -0.00066 0.00077 1.91237 A30 1.85765 -0.00006 -0.00159 -0.00007 -0.00156 1.85609 D1 1.27561 0.00000 -0.01223 0.00468 -0.00759 1.26802 D2 -0.74207 0.00003 -0.01062 0.00464 -0.00590 -0.74797 D3 -2.88299 0.00002 -0.01002 0.00447 -0.00548 -2.88847 D4 -1.84875 0.00000 -0.01438 0.00592 -0.00848 -1.85724 D5 2.41674 0.00004 -0.01277 0.00589 -0.00679 2.40995 D6 0.27583 0.00002 -0.01217 0.00572 -0.00637 0.26946 D7 3.13363 0.00000 0.00124 -0.00038 0.00093 3.13456 D8 0.00995 -0.00003 0.00018 -0.00065 -0.00044 0.00951 D9 -0.02633 -0.00001 0.00354 -0.00170 0.00189 -0.02444 D10 3.13319 -0.00003 0.00248 -0.00198 0.00052 3.13371 D11 -0.77461 0.00000 0.01402 -0.00279 0.01117 -0.76344 D12 -2.91104 0.00001 0.01588 -0.00326 0.01256 -2.89848 D13 1.33485 0.00006 0.01838 -0.00340 0.01501 1.34986 D14 1.33738 0.00002 0.01685 -0.00307 0.01381 1.35119 D15 -0.79904 0.00003 0.01871 -0.00354 0.01519 -0.78385 D16 -2.83634 0.00009 0.02121 -0.00368 0.01765 -2.81869 D17 -2.91920 0.00001 0.01511 -0.00294 0.01209 -2.90710 D18 1.22756 0.00001 0.01696 -0.00341 0.01348 1.24104 D19 -0.80973 0.00007 0.01947 -0.00355 0.01593 -0.79380 D20 2.42621 0.00003 0.00190 -0.00384 -0.00194 2.42426 D21 -0.73221 0.00005 0.00290 -0.00359 -0.00066 -0.73286 D22 -1.83820 -0.00006 0.00209 -0.00552 -0.00346 -1.84166 D23 1.28657 -0.00004 0.00309 -0.00527 -0.00218 1.28440 D24 0.28627 -0.00004 0.00280 -0.00543 -0.00262 0.28365 D25 -2.87214 -0.00002 0.00380 -0.00517 -0.00133 -2.87348 D26 1.22058 -0.00003 0.00131 0.00594 0.00723 1.22781 D27 -0.81804 0.00005 0.00354 0.00666 0.01022 -0.80782 D28 -2.92815 0.00003 0.00050 0.00693 0.00737 -2.92078 D29 -0.80639 -0.00002 0.00147 0.00644 0.00791 -0.79848 D30 -2.84500 0.00006 0.00369 0.00716 0.01090 -2.83411 D31 1.32807 0.00004 0.00065 0.00743 0.00805 1.33612 D32 -2.91876 0.00000 0.00044 0.00684 0.00725 -2.91151 D33 1.32581 0.00007 0.00266 0.00756 0.01024 1.33605 D34 -0.78430 0.00005 -0.00037 0.00783 0.00740 -0.77691 D35 1.04576 -0.00005 -0.00848 -0.00414 -0.01248 1.03328 D36 -3.10319 -0.00002 -0.01078 -0.00309 -0.01376 -3.11695 D37 -1.06328 -0.00008 -0.01264 -0.00376 -0.01637 -1.07966 D38 -3.10459 -0.00001 -0.01006 -0.00247 -0.01245 -3.11704 D39 -0.97035 0.00002 -0.01236 -0.00143 -0.01373 -0.98408 D40 1.06955 -0.00003 -0.01422 -0.00209 -0.01635 1.05321 D41 -1.06291 -0.00010 -0.01158 -0.00484 -0.01638 -1.07929 D42 1.07132 -0.00007 -0.01389 -0.00379 -0.01766 1.05366 D43 3.11123 -0.00013 -0.01574 -0.00446 -0.02028 3.09095 Item Value Threshold Converged? Maximum Force 0.000283 0.000450 YES RMS Force 0.000076 0.000300 YES Maximum Displacement 0.028777 0.001800 NO RMS Displacement 0.006874 0.001200 NO Predicted change in Energy=-7.430065D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.641614 1.311672 0.046631 2 1 0 -1.192596 2.250344 0.048450 3 6 0 -1.488437 0.081728 -0.103534 4 1 0 -1.851691 0.027529 -1.151652 5 1 0 -2.394473 0.166340 0.528397 6 6 0 1.488426 0.008896 0.162531 7 1 0 2.406155 0.131467 -0.445759 8 1 0 1.833261 -0.184227 1.200268 9 6 0 0.690697 1.280069 0.151998 10 1 0 1.277718 2.191179 0.252640 11 6 0 0.682260 -1.195065 -0.351807 12 1 0 1.209350 -2.135776 -0.111092 13 1 0 0.613009 -1.150060 -1.455719 14 6 0 -0.728271 -1.206522 0.251913 15 1 0 -1.289974 -2.088694 -0.104207 16 1 0 -0.659784 -1.304232 1.352543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088434 0.000000 3 C 1.500807 2.193973 0.000000 4 H 2.132883 2.610662 1.110604 0.000000 5 H 2.148580 2.453147 1.107879 1.771001 0.000000 6 C 2.499546 3.496424 2.989617 3.589402 3.903274 7 H 3.305182 4.205340 3.909915 4.317215 4.898594 8 H 3.113454 4.050880 3.578311 4.376670 4.295118 9 C 1.336845 2.121072 2.499989 3.119631 3.301567 10 H 2.121275 2.479444 3.496893 4.055443 4.202499 11 C 2.862713 3.942858 2.530566 2.924961 3.477710 12 H 3.916101 5.003283 3.492196 3.890068 4.323913 13 H 3.145038 4.133459 2.785998 2.748440 3.835958 14 C 2.528033 3.493840 1.537459 2.180584 2.176562 15 H 3.464911 4.342814 2.179477 2.427152 2.589456 16 H 2.923814 3.823553 2.174330 3.076560 2.418873 6 7 8 9 10 6 C 0.000000 7 H 1.107821 0.000000 8 H 1.110454 1.771236 0.000000 9 C 1.500788 2.149278 2.132718 0.000000 10 H 2.194283 2.450213 2.617094 1.088505 0.000000 11 C 1.537520 2.177230 2.180719 2.525902 3.490928 12 H 2.179993 2.585485 2.432586 3.464999 4.342754 13 H 2.174457 2.424398 3.078330 2.914844 3.811064 14 C 2.529620 3.478734 2.916489 2.864715 3.945677 15 H 3.491495 4.325176 3.883715 3.916282 5.003768 16 H 2.784823 3.833419 2.737311 3.153367 4.145069 11 12 13 14 15 11 C 0.000000 12 H 1.104855 0.000000 13 H 1.106998 1.770672 0.000000 14 C 1.534342 2.179372 2.172148 0.000000 15 H 2.179354 2.499777 2.515743 1.104789 0.000000 16 H 2.172051 2.515423 3.087087 1.107079 1.770491 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 -0.662566 1.309328 -0.045449 2 1 0 -1.229087 2.237572 -0.091330 3 6 0 -1.490605 0.059328 -0.110831 4 1 0 -1.866564 -0.062669 -1.148720 5 1 0 -2.389595 0.166820 0.527650 6 6 0 1.490281 0.049766 0.117280 7 1 0 2.397809 0.150655 -0.510002 8 1 0 1.851823 -0.076001 1.159670 9 6 0 0.671350 1.305227 0.042898 10 1 0 1.244327 2.229924 0.081320 11 6 0 0.697699 -1.195236 -0.313708 12 1 0 1.243537 -2.111521 -0.025285 13 1 0 0.613291 -1.216846 -1.417271 14 6 0 -0.704437 -1.193332 0.309364 15 1 0 -1.255922 -2.103885 0.013872 16 1 0 -0.619953 -1.224535 1.412774 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7093261 4.5419350 2.5440925 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4359319087 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: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_1\E1_prodOPT2_pm6_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000069 0.000190 0.001809 Ang= -0.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.618360277869E-02 A.U. after 10 cycles NFock= 9 Conv=0.47D-08 -V/T= 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000056297 -0.000105932 -0.000006112 2 1 -0.000051439 0.000034277 0.000039288 3 6 -0.000012552 -0.000116867 -0.000085414 4 1 0.000048736 -0.000006865 0.000054163 5 1 -0.000046823 -0.000011209 0.000002891 6 6 -0.000119440 -0.000162426 -0.000065219 7 1 -0.000004542 -0.000036259 0.000005881 8 1 0.000030612 -0.000034100 -0.000014868 9 6 0.000127460 0.000015651 -0.000015428 10 1 0.000005162 -0.000002995 -0.000003241 11 6 0.000179026 0.000134681 -0.000001607 12 1 -0.000008483 0.000077802 -0.000022214 13 1 0.000070237 0.000007941 -0.000030702 14 6 -0.000118478 0.000179413 0.000121062 15 1 0.000007492 0.000018445 0.000017389 16 1 -0.000050669 0.000008443 0.000004133 ------------------------------------------------------------------- Cartesian Forces: Max 0.000179413 RMS 0.000070849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000260575 RMS 0.000047620 Search for a local minimum. Step number 24 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 21 23 24 DE= -6.60D-06 DEPred=-7.43D-06 R= 8.88D-01 TightC=F SS= 1.41D+00 RLast= 7.14D-02 DXNew= 2.4769D+00 2.1415D-01 Trust test= 8.88D-01 RLast= 7.14D-02 DXMaxT set to 1.47D+00 ITU= 1 1 -1 1 -1 1 -1 1 1 0 0 1 1 1 1 0 0 1 -1 1 ITU= 1 1 1 0 Eigenvalues --- 0.00120 0.00323 0.01292 0.01454 0.01748 Eigenvalues --- 0.02968 0.03056 0.04066 0.04445 0.04676 Eigenvalues --- 0.04848 0.05362 0.05759 0.07620 0.08111 Eigenvalues --- 0.08745 0.09421 0.09614 0.09726 0.11748 Eigenvalues --- 0.12184 0.15992 0.16045 0.18532 0.19583 Eigenvalues --- 0.21496 0.27330 0.29678 0.30771 0.31700 Eigenvalues --- 0.32214 0.32364 0.32528 0.32666 0.32990 Eigenvalues --- 0.33938 0.34954 0.35414 0.35753 0.39973 Eigenvalues --- 0.42229 0.65611 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-4.46407073D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.99814 0.18639 -0.26047 -0.20111 0.27705 Iteration 1 RMS(Cart)= 0.00610338 RMS(Int)= 0.00007321 Iteration 2 RMS(Cart)= 0.00002418 RMS(Int)= 0.00007071 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05684 0.00006 0.00011 0.00000 0.00011 2.05695 R2 2.83611 -0.00002 0.00006 -0.00003 -0.00001 2.83610 R3 2.52627 0.00014 0.00007 0.00016 0.00024 2.52651 R4 2.09874 -0.00007 0.00016 -0.00029 -0.00014 2.09860 R5 2.09359 0.00004 -0.00016 0.00011 -0.00004 2.09354 R6 2.90538 -0.00016 -0.00053 -0.00002 -0.00061 2.90477 R7 2.09348 -0.00001 0.00005 0.00002 0.00008 2.09356 R8 2.09845 0.00000 0.00007 -0.00002 0.00005 2.09850 R9 2.83608 0.00000 -0.00016 0.00028 0.00018 2.83625 R10 2.90549 -0.00026 -0.00020 -0.00052 -0.00069 2.90480 R11 2.05698 0.00000 0.00016 -0.00006 0.00009 2.05707 R12 2.08787 -0.00008 -0.00015 -0.00003 -0.00018 2.08770 R13 2.09192 0.00003 -0.00006 0.00004 -0.00002 2.09190 R14 2.89949 0.00017 0.00018 0.00020 0.00037 2.89986 R15 2.08775 -0.00002 -0.00013 0.00006 -0.00007 2.08768 R16 2.09208 0.00000 0.00014 -0.00022 -0.00008 2.09200 A1 2.00567 -0.00003 0.00021 -0.00001 0.00031 2.00599 A2 2.12322 0.00001 0.00018 0.00000 0.00030 2.12352 A3 2.15417 0.00002 -0.00039 0.00002 -0.00061 2.15356 A4 1.89544 0.00001 0.00021 -0.00022 0.00007 1.89551 A5 1.91961 0.00004 0.00092 0.00023 0.00127 1.92088 A6 1.96554 -0.00006 -0.00172 -0.00022 -0.00228 1.96327 A7 1.84891 0.00000 0.00010 -0.00003 0.00003 1.84895 A8 1.91666 0.00002 0.00035 -0.00013 0.00027 1.91693 A9 1.91397 -0.00001 0.00029 0.00036 0.00078 1.91474 A10 1.84951 -0.00001 -0.00030 -0.00010 -0.00041 1.84910 A11 1.92065 0.00004 -0.00041 0.00024 -0.00013 1.92052 A12 1.91486 -0.00003 -0.00024 -0.00008 -0.00029 1.91457 A13 1.89539 0.00001 0.00004 0.00005 0.00012 1.89551 A14 1.91692 -0.00001 0.00006 -0.00026 -0.00018 1.91674 A15 1.96297 0.00000 0.00079 0.00013 0.00082 1.96380 A16 2.15354 -0.00003 0.00046 0.00007 0.00039 2.15392 A17 2.12347 0.00002 -0.00009 -0.00006 -0.00008 2.12338 A18 2.00607 0.00001 -0.00039 0.00001 -0.00032 2.00576 A19 1.92165 -0.00005 -0.00011 -0.00022 -0.00027 1.92138 A20 1.91193 -0.00001 0.00007 -0.00003 0.00005 1.91198 A21 1.93504 0.00002 -0.00021 0.00015 -0.00019 1.93485 A22 1.85638 -0.00001 0.00004 -0.00036 -0.00034 1.85604 A23 1.92462 0.00002 -0.00006 0.00020 0.00018 1.92481 A24 1.91258 0.00003 0.00030 0.00025 0.00057 1.91315 A25 1.93618 0.00003 -0.00150 0.00020 -0.00157 1.93461 A26 1.92108 -0.00003 0.00028 0.00005 0.00044 1.92152 A27 1.91175 -0.00001 0.00041 -0.00015 0.00030 1.91205 A28 1.92467 -0.00001 0.00029 -0.00012 0.00027 1.92493 A29 1.91237 0.00003 0.00077 0.00000 0.00081 1.91317 A30 1.85609 0.00000 -0.00014 0.00000 -0.00017 1.85592 D1 1.26802 0.00004 0.01066 0.00150 0.01218 1.28020 D2 -0.74797 0.00002 0.00992 0.00153 0.01140 -0.73657 D3 -2.88847 0.00003 0.01007 0.00104 0.01108 -2.87739 D4 -1.85724 0.00004 0.01162 0.00029 0.01193 -1.84531 D5 2.40995 0.00002 0.01088 0.00032 0.01116 2.42111 D6 0.26946 0.00003 0.01103 -0.00017 0.01083 0.28028 D7 3.13456 0.00000 -0.00139 -0.00034 -0.00177 3.13278 D8 0.00951 0.00000 0.00041 -0.00141 -0.00102 0.00849 D9 -0.02444 0.00000 -0.00241 0.00094 -0.00151 -0.02595 D10 3.13371 0.00000 -0.00061 -0.00012 -0.00076 3.13295 D11 -0.76344 -0.00001 -0.01104 -0.00016 -0.01118 -0.77462 D12 -2.89848 0.00001 -0.01061 -0.00018 -0.01076 -2.90924 D13 1.34986 0.00004 -0.01084 -0.00013 -0.01098 1.33888 D14 1.35119 -0.00002 -0.01174 -0.00068 -0.01243 1.33876 D15 -0.78385 -0.00001 -0.01130 -0.00070 -0.01201 -0.79586 D16 -2.81869 0.00002 -0.01154 -0.00065 -0.01224 -2.83093 D17 -2.90710 -0.00002 -0.01125 -0.00057 -0.01179 -2.91889 D18 1.24104 0.00000 -0.01081 -0.00059 -0.01137 1.22967 D19 -0.79380 0.00002 -0.01105 -0.00054 -0.01159 -0.80539 D20 2.42426 0.00000 -0.00572 -0.00112 -0.00684 2.41743 D21 -0.73286 -0.00001 -0.00740 -0.00012 -0.00754 -0.74041 D22 -1.84166 0.00001 -0.00627 -0.00107 -0.00733 -1.84900 D23 1.28440 0.00001 -0.00796 -0.00007 -0.00804 1.27636 D24 0.28365 0.00001 -0.00565 -0.00127 -0.00694 0.27671 D25 -2.87348 0.00001 -0.00734 -0.00028 -0.00764 -2.88112 D26 1.22781 -0.00002 0.00520 0.00041 0.00562 1.23343 D27 -0.80782 0.00002 0.00518 0.00100 0.00617 -0.80166 D28 -2.92078 -0.00002 0.00491 0.00061 0.00554 -2.91523 D29 -0.79848 0.00001 0.00567 0.00072 0.00639 -0.79209 D30 -2.83411 0.00006 0.00565 0.00131 0.00693 -2.82718 D31 1.33612 0.00002 0.00538 0.00093 0.00631 1.34243 D32 -2.91151 0.00000 0.00504 0.00075 0.00581 -2.90570 D33 1.33605 0.00005 0.00502 0.00133 0.00635 1.34240 D34 -0.77691 0.00001 0.00475 0.00095 0.00573 -0.77117 D35 1.03328 0.00006 0.00373 -0.00013 0.00355 1.03683 D36 -3.11695 0.00003 0.00328 -0.00001 0.00322 -3.11373 D37 -1.07966 0.00004 0.00373 -0.00007 0.00365 -1.07601 D38 -3.11704 0.00002 0.00341 -0.00017 0.00321 -3.11383 D39 -0.98408 -0.00001 0.00296 -0.00005 0.00288 -0.98120 D40 1.05321 0.00000 0.00341 -0.00011 0.00331 1.05652 D41 -1.07929 0.00004 0.00360 -0.00035 0.00323 -1.07606 D42 1.05366 0.00001 0.00315 -0.00023 0.00291 1.05657 D43 3.09095 0.00002 0.00360 -0.00029 0.00334 3.09429 Item Value Threshold Converged? Maximum Force 0.000261 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.023903 0.001800 NO RMS Displacement 0.006106 0.001200 NO Predicted change in Energy=-1.094492D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.642472 1.311240 0.050139 2 1 0 -1.194128 2.249549 0.058268 3 6 0 -1.488125 0.081447 -0.107604 4 1 0 -1.841360 0.026835 -1.159044 5 1 0 -2.400159 0.164942 0.515748 6 6 0 1.488592 0.008675 0.159182 7 1 0 2.402542 0.132666 -0.454562 8 1 0 1.840323 -0.185303 1.194468 9 6 0 0.690004 1.279456 0.154984 10 1 0 1.276722 2.190259 0.260573 11 6 0 0.681199 -1.195659 -0.351254 12 1 0 1.208276 -2.135909 -0.109143 13 1 0 0.610838 -1.153364 -1.455193 14 6 0 -0.728552 -1.204819 0.254826 15 1 0 -1.290513 -2.089028 -0.095678 16 1 0 -0.659152 -1.296338 1.355889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088492 0.000000 3 C 1.500800 2.194223 0.000000 4 H 2.132874 2.615572 1.110533 0.000000 5 H 2.149477 2.451405 1.107856 1.770948 0.000000 6 C 2.500000 3.496954 2.989535 3.581429 3.908190 7 H 3.303917 4.204785 3.906442 4.303277 4.899845 8 H 3.116634 4.053067 3.584009 4.374793 4.308715 9 C 1.336973 2.121412 2.499685 3.115049 3.304754 10 H 2.121383 2.479827 3.496716 4.051932 4.205530 11 C 2.863173 3.943858 2.529097 2.917245 3.478174 12 H 3.915798 5.003181 3.491024 3.883302 4.324952 13 H 3.148187 4.138633 2.783236 2.737490 3.832576 14 C 2.525838 3.491139 1.537136 2.180444 2.176831 15 H 3.464541 4.342378 2.179485 2.431266 2.585641 16 H 2.916286 3.813573 2.174235 3.077870 2.423279 6 7 8 9 10 6 C 0.000000 7 H 1.107862 0.000000 8 H 1.110478 1.771015 0.000000 9 C 1.500881 2.149293 2.132904 0.000000 10 H 2.194192 2.452056 2.614021 1.088554 0.000000 11 C 1.537156 2.176727 2.180285 2.526370 3.491908 12 H 2.179408 2.586893 2.429763 3.464547 4.342477 13 H 2.174165 2.421845 3.077252 2.918484 3.816683 14 C 2.529317 3.477908 2.919154 2.862497 3.943059 15 H 3.491237 4.324739 3.884685 3.915605 5.002990 16 H 2.783518 3.833243 2.740042 3.145967 4.135660 11 12 13 14 15 11 C 0.000000 12 H 1.104762 0.000000 13 H 1.106987 1.770361 0.000000 14 C 1.534540 2.179611 2.172735 0.000000 15 H 2.179696 2.499264 2.517714 1.104753 0.000000 16 H 2.172789 2.517634 3.087959 1.107037 1.770316 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 -0.668875 1.306143 -0.043641 2 1 0 -1.240066 2.231837 -0.084227 3 6 0 -1.490319 0.052153 -0.115345 4 1 0 -1.855666 -0.073016 -1.156564 5 1 0 -2.395910 0.154605 0.514538 6 6 0 1.490424 0.056079 0.113732 7 1 0 2.393673 0.161310 -0.519061 8 1 0 1.859310 -0.067843 1.153793 9 6 0 0.665201 1.307810 0.044305 10 1 0 1.233858 2.235052 0.086746 11 6 0 0.702205 -1.193026 -0.312058 12 1 0 1.252049 -2.106044 -0.021248 13 1 0 0.616934 -1.218913 -1.415452 14 6 0 -0.699216 -1.194190 0.313107 15 1 0 -1.246799 -2.109180 0.024273 16 1 0 -0.613902 -1.217621 1.416603 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7116037 4.5418436 2.5453245 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4462644739 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: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_1\E1_prodOPT2_pm6_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000410 0.000005 -0.002176 Ang= 0.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.618490446155E-02 A.U. after 9 cycles NFock= 8 Conv=0.96D-08 -V/T= 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020793 0.000022112 -0.000003653 2 1 0.000004526 0.000001615 -0.000002627 3 6 -0.000052305 -0.000009912 0.000007625 4 1 0.000001250 -0.000006812 0.000020016 5 1 0.000008608 0.000008420 0.000007500 6 6 -0.000000133 0.000029831 -0.000014448 7 1 0.000007708 0.000007492 0.000001477 8 1 0.000008099 0.000006638 0.000001347 9 6 0.000025265 0.000023855 0.000014636 10 1 -0.000011506 -0.000019325 -0.000007089 11 6 0.000056484 -0.000034560 0.000049125 12 1 -0.000011347 0.000002860 -0.000007343 13 1 0.000001672 -0.000002641 -0.000023870 14 6 -0.000068009 -0.000040625 -0.000039376 15 1 0.000014805 0.000005145 -0.000005472 16 1 -0.000005909 0.000005905 0.000002153 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068009 RMS 0.000022153 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000052331 RMS 0.000011713 Search for a local minimum. Step number 25 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 21 23 24 25 DE= -1.30D-06 DEPred=-1.09D-06 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 5.27D-02 DXNew= 2.4769D+00 1.5816D-01 Trust test= 1.19D+00 RLast= 5.27D-02 DXMaxT set to 1.47D+00 ITU= 1 1 1 -1 1 -1 1 -1 1 1 0 0 1 1 1 1 0 0 1 -1 ITU= 1 1 1 1 0 Eigenvalues --- 0.00120 0.00321 0.01279 0.01439 0.01722 Eigenvalues --- 0.02967 0.03060 0.04063 0.04447 0.04666 Eigenvalues --- 0.04869 0.05354 0.05689 0.07488 0.08104 Eigenvalues --- 0.08715 0.09411 0.09601 0.09705 0.11717 Eigenvalues --- 0.12171 0.15986 0.16038 0.18448 0.19495 Eigenvalues --- 0.21370 0.27470 0.29330 0.30819 0.31529 Eigenvalues --- 0.32163 0.32358 0.32530 0.32564 0.32909 Eigenvalues --- 0.33804 0.34521 0.35387 0.35747 0.38783 Eigenvalues --- 0.41720 0.65569 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-3.40164872D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.01861 0.02028 -0.07421 0.01485 0.02046 Iteration 1 RMS(Cart)= 0.00186750 RMS(Int)= 0.00002034 Iteration 2 RMS(Cart)= 0.00000229 RMS(Int)= 0.00002026 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05695 0.00000 -0.00002 0.00004 0.00002 2.05697 R2 2.83610 0.00005 0.00003 0.00003 0.00008 2.83618 R3 2.52651 0.00001 -0.00005 0.00004 -0.00002 2.52649 R4 2.09860 -0.00002 -0.00005 -0.00003 -0.00007 2.09853 R5 2.09354 0.00000 0.00003 0.00000 0.00003 2.09357 R6 2.90477 0.00002 0.00014 -0.00008 0.00008 2.90485 R7 2.09356 0.00001 0.00000 0.00001 0.00001 2.09356 R8 2.09850 0.00000 -0.00002 0.00003 0.00001 2.09851 R9 2.83625 0.00000 -0.00006 -0.00003 -0.00011 2.83614 R10 2.90480 0.00004 0.00003 0.00001 0.00004 2.90484 R11 2.05707 -0.00002 -0.00005 -0.00003 -0.00007 2.05700 R12 2.08770 -0.00001 0.00000 -0.00003 -0.00003 2.08766 R13 2.09190 0.00002 0.00001 0.00008 0.00009 2.09200 R14 2.89986 0.00005 0.00006 0.00008 0.00014 2.90000 R15 2.08768 -0.00001 0.00001 -0.00002 -0.00001 2.08767 R16 2.09200 0.00000 -0.00003 0.00005 0.00002 2.09202 A1 2.00599 0.00000 -0.00010 -0.00005 -0.00018 2.00580 A2 2.12352 -0.00001 -0.00008 -0.00002 -0.00013 2.12339 A3 2.15356 0.00001 0.00018 0.00007 0.00032 2.15388 A4 1.89551 0.00000 -0.00008 0.00011 0.00000 1.89551 A5 1.92088 0.00000 -0.00029 -0.00009 -0.00041 1.92047 A6 1.96327 -0.00001 0.00059 -0.00002 0.00066 1.96392 A7 1.84895 0.00000 0.00005 0.00001 0.00007 1.84901 A8 1.91693 0.00000 -0.00017 0.00004 -0.00014 1.91678 A9 1.91474 0.00001 -0.00013 -0.00004 -0.00021 1.91454 A10 1.84910 0.00000 -0.00001 -0.00005 -0.00005 1.84905 A11 1.92052 0.00000 0.00007 -0.00004 0.00002 1.92054 A12 1.91457 0.00000 0.00005 -0.00003 0.00001 1.91458 A13 1.89551 -0.00001 0.00001 0.00004 0.00004 1.89555 A14 1.91674 0.00001 -0.00001 0.00010 0.00008 1.91683 A15 1.96380 0.00000 -0.00011 -0.00002 -0.00010 1.96370 A16 2.15392 0.00000 -0.00008 -0.00005 -0.00009 2.15384 A17 2.12338 0.00000 0.00001 0.00003 0.00002 2.12340 A18 2.00576 0.00000 0.00007 0.00002 0.00007 2.00583 A19 1.92138 0.00001 -0.00001 0.00007 0.00004 1.92142 A20 1.91198 -0.00001 -0.00011 -0.00003 -0.00014 1.91184 A21 1.93485 0.00001 0.00031 0.00005 0.00040 1.93525 A22 1.85604 0.00000 0.00000 -0.00002 -0.00001 1.85603 A23 1.92481 0.00000 -0.00012 -0.00005 -0.00018 1.92462 A24 1.91315 0.00000 -0.00009 -0.00003 -0.00013 1.91302 A25 1.93461 0.00000 0.00073 -0.00003 0.00077 1.93539 A26 1.92152 0.00001 -0.00013 0.00004 -0.00013 1.92139 A27 1.91205 -0.00001 -0.00021 0.00000 -0.00023 1.91182 A28 1.92493 0.00000 -0.00023 -0.00007 -0.00032 1.92461 A29 1.91317 -0.00001 -0.00021 0.00005 -0.00019 1.91299 A30 1.85592 0.00000 0.00002 0.00002 0.00005 1.85597 D1 1.28020 0.00000 -0.00313 -0.00021 -0.00334 1.27686 D2 -0.73657 0.00000 -0.00298 -0.00023 -0.00319 -0.73976 D3 -2.87739 -0.00001 -0.00300 -0.00010 -0.00309 -2.88049 D4 -1.84531 0.00000 -0.00336 -0.00006 -0.00342 -1.84873 D5 2.42111 0.00000 -0.00321 -0.00008 -0.00327 2.41783 D6 0.28028 -0.00001 -0.00324 0.00005 -0.00317 0.27711 D7 3.13278 0.00000 0.00011 0.00008 0.00021 3.13299 D8 0.00849 0.00000 -0.00018 0.00013 -0.00005 0.00845 D9 -0.02595 0.00000 0.00036 -0.00008 0.00029 -0.02565 D10 3.13295 0.00000 0.00007 -0.00004 0.00004 3.13299 D11 -0.77462 0.00002 0.00386 0.00002 0.00387 -0.77074 D12 -2.90924 0.00001 0.00376 0.00010 0.00385 -2.90539 D13 1.33888 0.00001 0.00393 0.00006 0.00399 1.34287 D14 1.33876 0.00001 0.00404 0.00017 0.00421 1.34297 D15 -0.79586 0.00000 0.00393 0.00025 0.00419 -0.79167 D16 -2.83093 0.00000 0.00410 0.00021 0.00433 -2.82659 D17 -2.91889 0.00002 0.00392 0.00018 0.00409 -2.91480 D18 1.22967 0.00001 0.00382 0.00026 0.00407 1.23374 D19 -0.80539 0.00000 0.00399 0.00022 0.00421 -0.80118 D20 2.41743 0.00001 0.00174 -0.00002 0.00172 2.41914 D21 -0.74041 0.00001 0.00201 -0.00006 0.00196 -0.73845 D22 -1.84900 0.00000 0.00177 -0.00008 0.00169 -1.84730 D23 1.27636 0.00000 0.00205 -0.00012 0.00193 1.27829 D24 0.27671 0.00000 0.00170 0.00006 0.00176 0.27848 D25 -2.88112 0.00000 0.00197 0.00002 0.00200 -2.87912 D26 1.23343 0.00000 -0.00091 0.00003 -0.00088 1.23255 D27 -0.80166 0.00000 -0.00084 0.00003 -0.00081 -0.80246 D28 -2.91523 0.00001 -0.00086 0.00005 -0.00081 -2.91604 D29 -0.79209 0.00000 -0.00092 0.00005 -0.00087 -0.79296 D30 -2.82718 0.00000 -0.00085 0.00004 -0.00080 -2.82797 D31 1.34243 0.00001 -0.00087 0.00007 -0.00080 1.34163 D32 -2.90570 0.00000 -0.00085 -0.00006 -0.00092 -2.90661 D33 1.34240 0.00000 -0.00079 -0.00006 -0.00085 1.34156 D34 -0.77117 0.00001 -0.00080 -0.00004 -0.00085 -0.77203 D35 1.03683 -0.00002 -0.00200 0.00001 -0.00197 1.03486 D36 -3.11373 -0.00001 -0.00184 0.00000 -0.00183 -3.11555 D37 -1.07601 0.00000 -0.00207 0.00001 -0.00206 -1.07807 D38 -3.11383 -0.00001 -0.00189 0.00010 -0.00177 -3.11560 D39 -0.98120 0.00001 -0.00173 0.00009 -0.00163 -0.98283 D40 1.05652 0.00001 -0.00196 0.00010 -0.00187 1.05465 D41 -1.07606 -0.00001 -0.00201 0.00004 -0.00197 -1.07802 D42 1.05657 0.00000 -0.00184 0.00002 -0.00182 1.05475 D43 3.09429 0.00000 -0.00208 0.00003 -0.00206 3.09223 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.007507 0.001800 NO RMS Displacement 0.001867 0.001200 NO Predicted change in Energy=-1.616401D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.642231 1.311373 0.049255 2 1 0 -1.193712 2.249809 0.055917 3 6 0 -1.488390 0.081605 -0.106335 4 1 0 -1.844666 0.027258 -1.156721 5 1 0 -2.398558 0.165443 0.519720 6 6 0 1.488632 0.008852 0.159976 7 1 0 2.403450 0.132404 -0.452569 8 1 0 1.838960 -0.184683 1.195828 9 6 0 0.690242 1.279680 0.154047 10 1 0 1.277023 2.190577 0.258062 11 6 0 0.681681 -1.195548 -0.351060 12 1 0 1.208635 -2.135771 -0.108650 13 1 0 0.612208 -1.153121 -1.455099 14 6 0 -0.728708 -1.205320 0.253706 15 1 0 -1.290358 -2.088795 -0.099121 16 1 0 -0.660175 -1.299114 1.354644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088503 0.000000 3 C 1.500841 2.194145 0.000000 4 H 2.132880 2.614185 1.110494 0.000000 5 H 2.149227 2.451806 1.107871 1.770973 0.000000 6 C 2.499880 3.496811 2.989795 3.583979 3.906940 7 H 3.304236 4.204942 3.907542 4.307363 4.899563 8 H 3.115947 4.052561 3.582987 4.375900 4.305376 9 C 1.336963 2.121335 2.499924 3.116477 3.303926 10 H 2.121353 2.479698 3.496864 4.052962 4.204703 11 C 2.863154 3.943757 2.529866 2.920064 3.478280 12 H 3.915793 5.003165 3.491519 3.885845 4.324612 13 H 3.148084 4.138170 2.785001 2.741999 3.834480 14 C 2.526464 3.491886 1.537180 2.180347 2.176730 15 H 3.464567 4.342449 2.179427 2.429703 2.587018 16 H 2.918733 3.816571 2.174116 3.077212 2.421569 6 7 8 9 10 6 C 0.000000 7 H 1.107867 0.000000 8 H 1.110485 1.770991 0.000000 9 C 1.500822 2.149258 2.132891 0.000000 10 H 2.194157 2.451513 2.614774 1.088515 0.000000 11 C 1.537175 2.176752 2.180368 2.526255 3.491606 12 H 2.179441 2.586596 2.430168 3.464541 4.342401 13 H 2.174113 2.422022 3.077370 2.917870 3.815393 14 C 2.529743 3.478325 2.919283 2.863316 3.943995 15 H 3.491424 4.324681 3.885250 3.915801 5.003204 16 H 2.784849 3.834197 2.740959 3.148848 4.139224 11 12 13 14 15 11 C 0.000000 12 H 1.104745 0.000000 13 H 1.107036 1.770382 0.000000 14 C 1.534613 2.179527 2.172740 0.000000 15 H 2.179519 2.499452 2.516728 1.104747 0.000000 16 H 2.172725 2.516680 3.087869 1.107050 1.770356 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 -0.666759 1.307208 -0.044092 2 1 0 -1.236413 2.233806 -0.085899 3 6 0 -1.490548 0.054610 -0.114046 4 1 0 -1.859075 -0.069433 -1.154237 5 1 0 -2.394116 0.158765 0.518486 6 6 0 1.490487 0.054017 0.114661 7 1 0 2.394808 0.157740 -0.516856 8 1 0 1.857744 -0.070315 1.155257 9 6 0 0.667309 1.306946 0.043843 10 1 0 1.237388 2.233326 0.085005 11 6 0 0.700858 -1.193878 -0.312130 12 1 0 1.249208 -2.107758 -0.021274 13 1 0 0.616472 -1.219166 -1.415656 14 6 0 -0.701230 -1.193839 0.311717 15 1 0 -1.249900 -2.107326 0.020224 16 1 0 -0.616816 -1.220020 1.415233 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7110167 4.5412793 2.5446009 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4403829510 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: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_1\E1_prodOPT2_pm6_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000112 0.000029 0.000739 Ang= -0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.618506927935E-02 A.U. after 9 cycles NFock= 8 Conv=0.28D-08 -V/T= 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007529 -0.000014274 0.000006104 2 1 -0.000002317 0.000002070 -0.000000065 3 6 0.000010597 -0.000008139 -0.000014084 4 1 0.000002361 0.000001889 0.000003124 5 1 -0.000005285 0.000000739 0.000001313 6 6 -0.000008657 -0.000014946 -0.000005051 7 1 0.000005115 -0.000000399 0.000000206 8 1 0.000001173 0.000001329 -0.000001163 9 6 -0.000005507 0.000009092 0.000000452 10 1 -0.000003172 -0.000002434 0.000000425 11 6 0.000000756 0.000009924 0.000007992 12 1 -0.000003028 0.000000343 -0.000003962 13 1 0.000000012 0.000001345 -0.000004252 14 6 -0.000002625 0.000010165 0.000007242 15 1 0.000002079 0.000000251 0.000002200 16 1 0.000000967 0.000003044 -0.000000480 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014946 RMS 0.000005787 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012294 RMS 0.000002943 Search for a local minimum. Step number 26 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 21 23 24 25 26 DE= -1.65D-07 DEPred=-1.62D-07 R= 1.02D+00 Trust test= 1.02D+00 RLast= 1.66D-02 DXMaxT set to 1.47D+00 ITU= 0 1 1 1 -1 1 -1 1 -1 1 1 0 0 1 1 1 1 0 0 1 ITU= -1 1 1 1 1 0 Eigenvalues --- 0.00124 0.00327 0.01249 0.01440 0.01707 Eigenvalues --- 0.02897 0.03056 0.04045 0.04439 0.04659 Eigenvalues --- 0.04727 0.05354 0.05662 0.07335 0.08107 Eigenvalues --- 0.08726 0.09365 0.09623 0.09716 0.11667 Eigenvalues --- 0.12175 0.15982 0.16035 0.18454 0.19436 Eigenvalues --- 0.21273 0.27216 0.29309 0.30525 0.31412 Eigenvalues --- 0.32140 0.32232 0.32412 0.32541 0.32832 Eigenvalues --- 0.33761 0.34565 0.35429 0.35721 0.37840 Eigenvalues --- 0.41626 0.65853 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-2.31658233D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.01202 0.00051 -0.01017 0.00425 -0.00661 Iteration 1 RMS(Cart)= 0.00067480 RMS(Int)= 0.00000845 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000845 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05697 0.00000 0.00000 0.00000 0.00000 2.05698 R2 2.83618 -0.00001 -0.00001 0.00001 -0.00001 2.83617 R3 2.52649 -0.00001 0.00001 -0.00002 0.00000 2.52649 R4 2.09853 0.00000 0.00001 -0.00001 -0.00001 2.09852 R5 2.09357 0.00001 -0.00001 0.00001 0.00000 2.09357 R6 2.90485 -0.00001 -0.00005 0.00001 -0.00005 2.90479 R7 2.09356 0.00000 0.00001 0.00001 0.00002 2.09358 R8 2.09851 0.00000 0.00001 -0.00001 0.00000 2.09851 R9 2.83614 0.00000 0.00002 0.00001 0.00003 2.83618 R10 2.90484 -0.00001 0.00000 -0.00002 -0.00002 2.90482 R11 2.05700 0.00000 0.00001 -0.00002 -0.00001 2.05699 R12 2.08766 0.00000 0.00000 -0.00001 -0.00001 2.08765 R13 2.09200 0.00000 0.00000 0.00001 0.00001 2.09201 R14 2.90000 0.00000 0.00000 0.00000 0.00000 2.90000 R15 2.08767 0.00000 -0.00001 -0.00001 -0.00002 2.08765 R16 2.09202 0.00000 0.00000 -0.00001 0.00000 2.09202 A1 2.00580 0.00000 0.00003 0.00000 0.00004 2.00584 A2 2.12339 0.00000 0.00002 -0.00001 0.00002 2.12341 A3 2.15388 0.00000 -0.00005 0.00001 -0.00006 2.15381 A4 1.89551 0.00000 0.00000 0.00001 0.00002 1.89553 A5 1.92047 0.00000 0.00012 -0.00002 0.00011 1.92058 A6 1.96392 0.00000 -0.00021 -0.00001 -0.00026 1.96366 A7 1.84901 0.00000 0.00001 0.00000 0.00000 1.84901 A8 1.91678 0.00000 0.00004 0.00002 0.00007 1.91685 A9 1.91454 0.00000 0.00006 0.00001 0.00009 1.91462 A10 1.84905 0.00000 -0.00002 -0.00002 -0.00004 1.84902 A11 1.92054 0.00000 -0.00002 0.00001 -0.00001 1.92053 A12 1.91458 0.00000 -0.00001 0.00002 0.00002 1.91460 A13 1.89555 0.00000 -0.00002 -0.00002 -0.00003 1.89552 A14 1.91683 0.00000 0.00000 0.00000 0.00000 1.91683 A15 1.96370 0.00000 0.00006 0.00000 0.00005 1.96375 A16 2.15384 0.00000 0.00005 0.00000 0.00002 2.15386 A17 2.12340 0.00000 -0.00001 -0.00001 -0.00001 2.12339 A18 2.00583 0.00000 -0.00003 0.00001 -0.00001 2.00582 A19 1.92142 0.00000 0.00002 0.00002 0.00005 1.92147 A20 1.91184 0.00000 0.00002 -0.00001 0.00001 1.91184 A21 1.93525 0.00000 -0.00007 0.00001 -0.00007 1.93518 A22 1.85603 0.00000 -0.00001 -0.00002 -0.00003 1.85600 A23 1.92462 0.00000 0.00003 0.00001 0.00004 1.92466 A24 1.91302 0.00000 0.00002 -0.00001 0.00001 1.91303 A25 1.93539 0.00000 -0.00021 -0.00001 -0.00025 1.93514 A26 1.92139 0.00000 0.00006 0.00002 0.00010 1.92149 A27 1.91182 0.00000 0.00003 0.00000 0.00003 1.91186 A28 1.92461 0.00000 0.00007 -0.00001 0.00006 1.92467 A29 1.91299 0.00000 0.00005 -0.00001 0.00005 1.91304 A30 1.85597 0.00000 0.00000 0.00001 0.00001 1.85598 D1 1.27686 0.00000 0.00121 -0.00001 0.00121 1.27807 D2 -0.73976 0.00000 0.00114 0.00000 0.00114 -0.73862 D3 -2.88049 0.00000 0.00113 0.00001 0.00113 -2.87935 D4 -1.84873 0.00000 0.00131 -0.00004 0.00127 -1.84746 D5 2.41783 0.00000 0.00124 -0.00003 0.00121 2.41904 D6 0.27711 0.00000 0.00122 -0.00002 0.00120 0.27831 D7 3.13299 0.00000 -0.00008 0.00002 -0.00007 3.13293 D8 0.00845 0.00000 0.00000 -0.00001 -0.00001 0.00843 D9 -0.02565 0.00000 -0.00019 0.00006 -0.00014 -0.02579 D10 3.13299 0.00000 -0.00011 0.00003 -0.00008 3.13291 D11 -0.77074 0.00000 -0.00134 -0.00001 -0.00135 -0.77209 D12 -2.90539 0.00000 -0.00133 0.00000 -0.00133 -2.90672 D13 1.34287 0.00000 -0.00139 -0.00002 -0.00142 1.34146 D14 1.34297 0.00000 -0.00146 0.00001 -0.00145 1.34152 D15 -0.79167 0.00000 -0.00144 0.00001 -0.00143 -0.79310 D16 -2.82659 0.00000 -0.00150 -0.00001 -0.00152 -2.82811 D17 -2.91480 0.00000 -0.00139 0.00002 -0.00137 -2.91617 D18 1.23374 0.00000 -0.00138 0.00003 -0.00135 1.23239 D19 -0.80118 0.00000 -0.00144 0.00001 -0.00144 -0.80262 D20 2.41914 0.00000 -0.00064 -0.00002 -0.00066 2.41848 D21 -0.73845 0.00000 -0.00072 0.00001 -0.00071 -0.73916 D22 -1.84730 0.00000 -0.00069 -0.00004 -0.00073 -1.84803 D23 1.27829 0.00000 -0.00077 -0.00002 -0.00078 1.27751 D24 0.27848 0.00000 -0.00066 -0.00006 -0.00072 0.27775 D25 -2.87912 0.00000 -0.00074 -0.00003 -0.00077 -2.87989 D26 1.23255 0.00000 0.00043 -0.00004 0.00039 1.23294 D27 -0.80246 0.00000 0.00043 -0.00003 0.00040 -0.80207 D28 -2.91604 0.00000 0.00044 -0.00001 0.00043 -2.91562 D29 -0.79296 0.00000 0.00046 -0.00003 0.00042 -0.79253 D30 -2.82797 0.00000 0.00045 -0.00002 0.00043 -2.82754 D31 1.34163 0.00000 0.00046 0.00000 0.00046 1.34209 D32 -2.90661 0.00000 0.00044 -0.00001 0.00043 -2.90618 D33 1.34156 0.00000 0.00044 0.00000 0.00044 1.34199 D34 -0.77203 0.00000 0.00045 0.00002 0.00047 -0.77155 D35 1.03486 0.00000 0.00057 0.00001 0.00058 1.03543 D36 -3.11555 0.00000 0.00056 0.00002 0.00058 -3.11498 D37 -1.07807 0.00000 0.00063 0.00003 0.00066 -1.07741 D38 -3.11560 0.00000 0.00057 0.00005 0.00062 -3.11498 D39 -0.98283 0.00000 0.00056 0.00007 0.00062 -0.98221 D40 1.05465 0.00000 0.00063 0.00007 0.00070 1.05535 D41 -1.07802 0.00000 0.00058 0.00003 0.00061 -1.07741 D42 1.05475 0.00000 0.00057 0.00004 0.00061 1.05536 D43 3.09223 0.00000 0.00064 0.00004 0.00069 3.09292 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.002698 0.001800 NO RMS Displacement 0.000675 0.001200 YES Predicted change in Energy=-1.269860D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.642308 1.311299 0.049618 2 1 0 -1.193851 2.249697 0.056839 3 6 0 -1.488323 0.081543 -0.106809 4 1 0 -1.843496 0.027135 -1.157561 5 1 0 -2.399154 0.165292 0.518293 6 6 0 1.488644 0.008807 0.159658 7 1 0 2.403123 0.132534 -0.453375 8 1 0 1.839598 -0.184830 1.195279 9 6 0 0.690163 1.279602 0.154404 10 1 0 1.276893 2.190467 0.258965 11 6 0 0.681528 -1.195604 -0.351061 12 1 0 1.208465 -2.135846 -0.108725 13 1 0 0.611779 -1.153283 -1.455092 14 6 0 -0.728705 -1.205149 0.254077 15 1 0 -1.290389 -2.088899 -0.097977 16 1 0 -0.659933 -1.298117 1.355068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088505 0.000000 3 C 1.500837 2.194171 0.000000 4 H 2.132888 2.614686 1.110490 0.000000 5 H 2.149302 2.451620 1.107871 1.770968 0.000000 6 C 2.499911 3.496848 2.989754 3.583094 3.907439 7 H 3.304109 4.204868 3.907180 4.305897 4.899701 8 H 3.116215 4.052750 3.583496 4.375610 4.306729 9 C 1.336961 2.121347 2.499876 3.115984 3.304237 10 H 2.121342 2.479705 3.496823 4.052576 4.204985 11 C 2.863153 3.943796 2.529628 2.919123 3.478278 12 H 3.915769 5.003151 3.491344 3.884972 4.324731 13 H 3.148183 4.138419 2.784438 2.740490 3.833876 14 C 2.526218 3.491593 1.537151 2.180368 2.176768 15 H 3.464556 4.342431 2.179467 2.430277 2.586606 16 H 2.917802 3.815423 2.174115 3.077405 2.422117 6 7 8 9 10 6 C 0.000000 7 H 1.107876 0.000000 8 H 1.110484 1.770972 0.000000 9 C 1.500840 2.149277 2.132882 0.000000 10 H 2.194161 2.451716 2.614452 1.088512 0.000000 11 C 1.537165 2.176765 2.180357 2.526305 3.491714 12 H 2.179465 2.586801 2.430066 3.464558 4.342449 13 H 2.174113 2.421916 3.077322 2.918143 3.815892 14 C 2.529672 3.478251 2.919433 2.863059 3.943685 15 H 3.491385 4.324708 3.885203 3.915749 5.003131 16 H 2.784500 3.833998 2.740911 3.147855 4.137989 11 12 13 14 15 11 C 0.000000 12 H 1.104738 0.000000 13 H 1.107042 1.770358 0.000000 14 C 1.534614 2.179552 2.172751 0.000000 15 H 2.179560 2.499317 2.517018 1.104738 0.000000 16 H 2.172764 2.517020 3.087917 1.107048 1.770354 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 -0.667210 1.306957 -0.043905 2 1 0 -1.237207 2.233368 -0.085252 3 6 0 -1.490480 0.054061 -0.114541 4 1 0 -1.857880 -0.070280 -1.155091 5 1 0 -2.394747 0.157851 0.517051 6 6 0 1.490504 0.054441 0.114291 7 1 0 2.394437 0.158510 -0.517741 8 1 0 1.858435 -0.069759 1.154664 9 6 0 0.666856 1.307113 0.044012 10 1 0 1.236605 2.233674 0.085607 11 6 0 0.701096 -1.193742 -0.312027 12 1 0 1.249714 -2.107443 -0.021142 13 1 0 0.616432 -1.219296 -1.415531 14 6 0 -0.700829 -1.193812 0.312190 15 1 0 -1.249238 -2.107732 0.021597 16 1 0 -0.616172 -1.219006 1.415709 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7112563 4.5413714 2.5448066 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4420650671 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: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_1\E1_prodOPT2_pm6_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000044 -0.000007 -0.000152 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.618508275954E-02 A.U. after 8 cycles NFock= 7 Conv=0.54D-08 -V/T= 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001590 0.000002469 -0.000003673 2 1 0.000000109 0.000000472 -0.000000338 3 6 -0.000003978 0.000000239 0.000002191 4 1 -0.000000381 -0.000000293 0.000002267 5 1 0.000000022 0.000000907 0.000001147 6 6 -0.000000920 -0.000002176 -0.000001968 7 1 -0.000000012 0.000000501 0.000000254 8 1 0.000001027 0.000000400 0.000000165 9 6 0.000004339 0.000003460 0.000001074 10 1 -0.000000763 -0.000001685 0.000000592 11 6 0.000004722 0.000000446 0.000007435 12 1 -0.000000553 0.000000424 -0.000000314 13 1 -0.000000109 -0.000000460 -0.000002551 14 6 -0.000003344 -0.000006017 -0.000005353 15 1 0.000001258 0.000000789 -0.000000787 16 1 0.000000173 0.000000524 -0.000000139 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007435 RMS 0.000002335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004192 RMS 0.000001080 Search for a local minimum. Step number 27 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 21 23 24 25 26 27 DE= -1.35D-08 DEPred=-1.27D-08 R= 1.06D+00 Trust test= 1.06D+00 RLast= 5.92D-03 DXMaxT set to 1.47D+00 ITU= 0 0 1 1 1 -1 1 -1 1 -1 1 1 0 0 1 1 1 1 0 0 ITU= 1 -1 1 1 1 1 0 Eigenvalues --- 0.00126 0.00326 0.01231 0.01441 0.01706 Eigenvalues --- 0.02857 0.03069 0.04039 0.04435 0.04655 Eigenvalues --- 0.04714 0.05356 0.05620 0.07260 0.08114 Eigenvalues --- 0.08714 0.09327 0.09654 0.09712 0.11654 Eigenvalues --- 0.12174 0.15989 0.16029 0.18451 0.19353 Eigenvalues --- 0.21138 0.27112 0.29364 0.30369 0.31413 Eigenvalues --- 0.31891 0.32200 0.32383 0.32545 0.32782 Eigenvalues --- 0.33784 0.34502 0.35458 0.35724 0.37731 Eigenvalues --- 0.41660 0.66205 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-3.74759318D-10. DidBck=F Rises=F RFO-DIIS coefs: 0.84215 0.21209 -0.05309 -0.00263 0.00147 Iteration 1 RMS(Cart)= 0.00019899 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05698 0.00000 0.00000 0.00000 0.00000 2.05698 R2 2.83617 0.00000 0.00001 0.00000 0.00000 2.83618 R3 2.52649 0.00000 0.00000 0.00000 0.00000 2.52649 R4 2.09852 0.00000 0.00000 -0.00001 -0.00001 2.09851 R5 2.09357 0.00000 0.00000 0.00001 0.00001 2.09358 R6 2.90479 0.00000 0.00001 0.00000 0.00001 2.90481 R7 2.09358 0.00000 0.00000 0.00000 0.00000 2.09358 R8 2.09851 0.00000 0.00000 0.00000 0.00000 2.09851 R9 2.83618 0.00000 -0.00001 0.00001 0.00000 2.83617 R10 2.90482 0.00000 0.00000 -0.00001 -0.00001 2.90481 R11 2.05699 0.00000 0.00000 0.00000 -0.00001 2.05698 R12 2.08765 0.00000 0.00000 0.00000 0.00000 2.08765 R13 2.09201 0.00000 0.00000 0.00000 0.00001 2.09201 R14 2.90000 0.00000 0.00001 -0.00001 0.00000 2.90000 R15 2.08765 0.00000 0.00000 0.00000 0.00000 2.08765 R16 2.09202 0.00000 0.00000 0.00000 0.00000 2.09202 A1 2.00584 0.00000 -0.00002 0.00000 -0.00002 2.00583 A2 2.12341 0.00000 -0.00001 0.00000 -0.00001 2.12340 A3 2.15381 0.00000 0.00002 0.00000 0.00003 2.15384 A4 1.89553 0.00000 0.00000 0.00000 0.00000 1.89553 A5 1.92058 0.00000 -0.00004 -0.00001 -0.00004 1.92053 A6 1.96366 0.00000 0.00007 0.00000 0.00007 1.96373 A7 1.84901 0.00000 0.00001 -0.00001 0.00000 1.84901 A8 1.91685 0.00000 -0.00002 0.00001 -0.00001 1.91684 A9 1.91462 0.00000 -0.00002 0.00000 -0.00002 1.91460 A10 1.84902 0.00000 0.00000 -0.00001 0.00000 1.84901 A11 1.92053 0.00000 0.00000 0.00000 0.00000 1.92054 A12 1.91460 0.00000 0.00000 0.00000 0.00000 1.91460 A13 1.89552 0.00000 0.00001 0.00000 0.00001 1.89553 A14 1.91683 0.00000 0.00000 0.00000 0.00001 1.91684 A15 1.96375 0.00000 -0.00002 0.00000 -0.00002 1.96373 A16 2.15386 0.00000 -0.00001 -0.00001 -0.00001 2.15385 A17 2.12339 0.00000 0.00000 0.00000 0.00000 2.12340 A18 2.00582 0.00000 0.00001 0.00000 0.00001 2.00583 A19 1.92147 0.00000 0.00000 0.00000 0.00000 1.92147 A20 1.91184 0.00000 -0.00001 0.00000 -0.00001 1.91183 A21 1.93518 0.00000 0.00003 0.00000 0.00003 1.93521 A22 1.85600 0.00000 0.00001 -0.00001 0.00000 1.85600 A23 1.92466 0.00000 -0.00001 0.00000 -0.00001 1.92465 A24 1.91303 0.00000 -0.00001 0.00000 -0.00001 1.91302 A25 1.93514 0.00000 0.00007 0.00000 0.00007 1.93521 A26 1.92149 0.00000 -0.00002 0.00000 -0.00002 1.92147 A27 1.91186 0.00000 -0.00002 0.00000 -0.00002 1.91184 A28 1.92467 0.00000 -0.00002 0.00000 -0.00003 1.92465 A29 1.91304 0.00000 -0.00002 0.00000 -0.00002 1.91302 A30 1.85598 0.00000 0.00000 0.00000 0.00001 1.85599 D1 1.27807 0.00000 -0.00035 -0.00002 -0.00036 1.27770 D2 -0.73862 0.00000 -0.00033 -0.00001 -0.00034 -0.73896 D3 -2.87935 0.00000 -0.00033 0.00000 -0.00033 -2.87968 D4 -1.84746 0.00000 -0.00036 -0.00004 -0.00040 -1.84786 D5 2.41904 0.00000 -0.00034 -0.00003 -0.00038 2.41866 D6 0.27831 0.00000 -0.00034 -0.00003 -0.00037 0.27794 D7 3.13293 0.00000 0.00002 0.00000 0.00002 3.13295 D8 0.00843 0.00000 0.00000 0.00001 0.00001 0.00845 D9 -0.02579 0.00000 0.00003 0.00003 0.00007 -0.02572 D10 3.13291 0.00000 0.00001 0.00004 0.00005 3.13296 D11 -0.77209 0.00000 0.00039 0.00001 0.00041 -0.77168 D12 -2.90672 0.00000 0.00039 0.00001 0.00040 -2.90632 D13 1.34146 0.00000 0.00041 0.00001 0.00042 1.34187 D14 1.34152 0.00000 0.00042 0.00002 0.00044 1.34197 D15 -0.79310 0.00000 0.00042 0.00002 0.00044 -0.79266 D16 -2.82811 0.00000 0.00043 0.00002 0.00045 -2.82766 D17 -2.91617 0.00000 0.00041 0.00002 0.00043 -2.91574 D18 1.23239 0.00000 0.00040 0.00002 0.00042 1.23281 D19 -0.80262 0.00000 0.00042 0.00002 0.00044 -0.80218 D20 2.41848 0.00000 0.00019 -0.00001 0.00018 2.41866 D21 -0.73916 0.00000 0.00021 -0.00002 0.00019 -0.73897 D22 -1.84803 0.00000 0.00020 -0.00002 0.00019 -1.84785 D23 1.27751 0.00000 0.00022 -0.00003 0.00020 1.27770 D24 0.27775 0.00000 0.00021 -0.00001 0.00019 0.27795 D25 -2.87989 0.00000 0.00022 -0.00002 0.00020 -2.87969 D26 1.23294 0.00000 -0.00011 -0.00001 -0.00013 1.23281 D27 -0.80207 0.00000 -0.00011 -0.00001 -0.00012 -0.80219 D28 -2.91562 0.00000 -0.00012 -0.00001 -0.00013 -2.91574 D29 -0.79253 0.00000 -0.00012 -0.00001 -0.00013 -0.79267 D30 -2.82754 0.00000 -0.00012 0.00000 -0.00012 -2.82767 D31 1.34209 0.00000 -0.00012 -0.00001 -0.00013 1.34197 D32 -2.90618 0.00000 -0.00012 -0.00001 -0.00014 -2.90632 D33 1.34199 0.00000 -0.00012 -0.00001 -0.00013 1.34187 D34 -0.77155 0.00000 -0.00012 -0.00001 -0.00013 -0.77169 D35 1.03543 0.00000 -0.00018 0.00001 -0.00017 1.03527 D36 -3.11498 0.00000 -0.00017 0.00001 -0.00016 -3.11513 D37 -1.07741 0.00000 -0.00019 0.00001 -0.00018 -1.07759 D38 -3.11498 0.00000 -0.00017 0.00002 -0.00016 -3.11514 D39 -0.98221 0.00000 -0.00016 0.00002 -0.00015 -0.98236 D40 1.05535 0.00000 -0.00018 0.00002 -0.00017 1.05519 D41 -1.07741 0.00000 -0.00017 0.00000 -0.00017 -1.07759 D42 1.05536 0.00000 -0.00017 0.00000 -0.00016 1.05520 D43 3.09292 0.00000 -0.00019 0.00000 -0.00018 3.09274 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000807 0.001800 YES RMS Displacement 0.000199 0.001200 YES Predicted change in Energy=-2.851891D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0885 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5008 -DE/DX = 0.0 ! ! R3 R(1,9) 1.337 -DE/DX = 0.0 ! ! R4 R(3,4) 1.1105 -DE/DX = 0.0 ! ! R5 R(3,5) 1.1079 -DE/DX = 0.0 ! ! R6 R(3,14) 1.5372 -DE/DX = 0.0 ! ! R7 R(6,7) 1.1079 -DE/DX = 0.0 ! ! R8 R(6,8) 1.1105 -DE/DX = 0.0 ! ! R9 R(6,9) 1.5008 -DE/DX = 0.0 ! ! R10 R(6,11) 1.5372 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0885 -DE/DX = 0.0 ! ! R12 R(11,12) 1.1047 -DE/DX = 0.0 ! ! R13 R(11,13) 1.107 -DE/DX = 0.0 ! ! R14 R(11,14) 1.5346 -DE/DX = 0.0 ! ! R15 R(14,15) 1.1047 -DE/DX = 0.0 ! ! R16 R(14,16) 1.107 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.9264 -DE/DX = 0.0 ! ! A2 A(2,1,9) 121.6626 -DE/DX = 0.0 ! ! A3 A(3,1,9) 123.4044 -DE/DX = 0.0 ! ! A4 A(1,3,4) 108.6057 -DE/DX = 0.0 ! ! A5 A(1,3,5) 110.0409 -DE/DX = 0.0 ! ! A6 A(1,3,14) 112.5097 -DE/DX = 0.0 ! ! A7 A(4,3,5) 105.9404 -DE/DX = 0.0 ! ! A8 A(4,3,14) 109.8274 -DE/DX = 0.0 ! ! A9 A(5,3,14) 109.6997 -DE/DX = 0.0 ! ! A10 A(7,6,8) 105.9409 -DE/DX = 0.0 ! ! A11 A(7,6,9) 110.0384 -DE/DX = 0.0 ! ! A12 A(7,6,11) 109.6983 -DE/DX = 0.0 ! ! A13 A(8,6,9) 108.6053 -DE/DX = 0.0 ! ! A14 A(8,6,11) 109.826 -DE/DX = 0.0 ! ! A15 A(9,6,11) 112.5146 -DE/DX = 0.0 ! ! A16 A(1,9,6) 123.4071 -DE/DX = 0.0 ! ! A17 A(1,9,10) 121.6615 -DE/DX = 0.0 ! ! A18 A(6,9,10) 114.9248 -DE/DX = 0.0 ! ! A19 A(6,11,12) 110.0922 -DE/DX = 0.0 ! ! A20 A(6,11,13) 109.5405 -DE/DX = 0.0 ! ! A21 A(6,11,14) 110.8775 -DE/DX = 0.0 ! ! A22 A(12,11,13) 106.3409 -DE/DX = 0.0 ! ! A23 A(12,11,14) 110.275 -DE/DX = 0.0 ! ! A24 A(13,11,14) 109.6086 -DE/DX = 0.0 ! ! A25 A(3,14,11) 110.8753 -DE/DX = 0.0 ! ! A26 A(3,14,15) 110.0933 -DE/DX = 0.0 ! ! A27 A(3,14,16) 109.5413 -DE/DX = 0.0 ! ! A28 A(11,14,15) 110.2756 -DE/DX = 0.0 ! ! A29 A(11,14,16) 109.6093 -DE/DX = 0.0 ! ! A30 A(15,14,16) 106.3401 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 73.2278 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -42.3199 -DE/DX = 0.0 ! ! D3 D(2,1,3,14) -164.9748 -DE/DX = 0.0 ! ! D4 D(9,1,3,4) -105.8515 -DE/DX = 0.0 ! ! D5 D(9,1,3,5) 138.6008 -DE/DX = 0.0 ! ! D6 D(9,1,3,14) 15.946 -DE/DX = 0.0 ! ! D7 D(2,1,9,6) 179.5034 -DE/DX = 0.0 ! ! D8 D(2,1,9,10) 0.4833 -DE/DX = 0.0 ! ! D9 D(3,1,9,6) -1.4776 -DE/DX = 0.0 ! ! D10 D(3,1,9,10) 179.5022 -DE/DX = 0.0 ! ! D11 D(1,3,14,11) -44.2375 -DE/DX = 0.0 ! ! D12 D(1,3,14,15) -166.5427 -DE/DX = 0.0 ! ! D13 D(1,3,14,16) 76.8598 -DE/DX = 0.0 ! ! D14 D(4,3,14,11) 76.8637 -DE/DX = 0.0 ! ! D15 D(4,3,14,15) -45.4415 -DE/DX = 0.0 ! ! D16 D(4,3,14,16) -162.039 -DE/DX = 0.0 ! ! D17 D(5,3,14,11) -167.084 -DE/DX = 0.0 ! ! D18 D(5,3,14,15) 70.6108 -DE/DX = 0.0 ! ! D19 D(5,3,14,16) -45.9867 -DE/DX = 0.0 ! ! D20 D(7,6,9,1) 138.5687 -DE/DX = 0.0 ! ! D21 D(7,6,9,10) -42.351 -DE/DX = 0.0 ! ! D22 D(8,6,9,1) -105.8846 -DE/DX = 0.0 ! ! D23 D(8,6,9,10) 73.1957 -DE/DX = 0.0 ! ! D24 D(11,6,9,1) 15.9141 -DE/DX = 0.0 ! ! D25 D(11,6,9,10) -165.0056 -DE/DX = 0.0 ! ! D26 D(7,6,11,12) 70.6423 -DE/DX = 0.0 ! ! D27 D(7,6,11,13) -45.9551 -DE/DX = 0.0 ! ! D28 D(7,6,11,14) -167.0525 -DE/DX = 0.0 ! ! D29 D(8,6,11,12) -45.4089 -DE/DX = 0.0 ! ! D30 D(8,6,11,13) -162.0064 -DE/DX = 0.0 ! ! D31 D(8,6,11,14) 76.8962 -DE/DX = 0.0 ! ! D32 D(9,6,11,12) -166.5119 -DE/DX = 0.0 ! ! D33 D(9,6,11,13) 76.8906 -DE/DX = 0.0 ! ! D34 D(9,6,11,14) -44.2068 -DE/DX = 0.0 ! ! D35 D(6,11,14,3) 59.3259 -DE/DX = 0.0 ! ! D36 D(6,11,14,15) -178.4751 -DE/DX = 0.0 ! ! D37 D(6,11,14,16) -61.7313 -DE/DX = 0.0 ! ! D38 D(12,11,14,3) -178.4754 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) -56.2765 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) 60.4674 -DE/DX = 0.0 ! ! D41 D(13,11,14,3) -61.7313 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) 60.4677 -DE/DX = 0.0 ! ! D43 D(13,11,14,16) 177.2115 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.642308 1.311299 0.049618 2 1 0 -1.193851 2.249697 0.056839 3 6 0 -1.488323 0.081543 -0.106809 4 1 0 -1.843496 0.027135 -1.157561 5 1 0 -2.399154 0.165292 0.518293 6 6 0 1.488644 0.008807 0.159658 7 1 0 2.403123 0.132534 -0.453375 8 1 0 1.839598 -0.184830 1.195279 9 6 0 0.690163 1.279602 0.154404 10 1 0 1.276893 2.190467 0.258965 11 6 0 0.681528 -1.195604 -0.351061 12 1 0 1.208465 -2.135846 -0.108725 13 1 0 0.611779 -1.153283 -1.455092 14 6 0 -0.728705 -1.205149 0.254077 15 1 0 -1.290389 -2.088899 -0.097977 16 1 0 -0.659933 -1.298117 1.355068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088505 0.000000 3 C 1.500837 2.194171 0.000000 4 H 2.132888 2.614686 1.110490 0.000000 5 H 2.149302 2.451620 1.107871 1.770968 0.000000 6 C 2.499911 3.496848 2.989754 3.583094 3.907439 7 H 3.304109 4.204868 3.907180 4.305897 4.899701 8 H 3.116215 4.052750 3.583496 4.375610 4.306729 9 C 1.336961 2.121347 2.499876 3.115984 3.304237 10 H 2.121342 2.479705 3.496823 4.052576 4.204985 11 C 2.863153 3.943796 2.529628 2.919123 3.478278 12 H 3.915769 5.003151 3.491344 3.884972 4.324731 13 H 3.148183 4.138419 2.784438 2.740490 3.833876 14 C 2.526218 3.491593 1.537151 2.180368 2.176768 15 H 3.464556 4.342431 2.179467 2.430277 2.586606 16 H 2.917802 3.815423 2.174115 3.077405 2.422117 6 7 8 9 10 6 C 0.000000 7 H 1.107876 0.000000 8 H 1.110484 1.770972 0.000000 9 C 1.500840 2.149277 2.132882 0.000000 10 H 2.194161 2.451716 2.614452 1.088512 0.000000 11 C 1.537165 2.176765 2.180357 2.526305 3.491714 12 H 2.179465 2.586801 2.430066 3.464558 4.342449 13 H 2.174113 2.421916 3.077322 2.918143 3.815892 14 C 2.529672 3.478251 2.919433 2.863059 3.943685 15 H 3.491385 4.324708 3.885203 3.915749 5.003131 16 H 2.784500 3.833998 2.740911 3.147855 4.137989 11 12 13 14 15 11 C 0.000000 12 H 1.104738 0.000000 13 H 1.107042 1.770358 0.000000 14 C 1.534614 2.179552 2.172751 0.000000 15 H 2.179560 2.499317 2.517018 1.104738 0.000000 16 H 2.172764 2.517020 3.087917 1.107048 1.770354 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 -0.667210 1.306957 -0.043905 2 1 0 -1.237207 2.233368 -0.085252 3 6 0 -1.490480 0.054061 -0.114541 4 1 0 -1.857880 -0.070280 -1.155091 5 1 0 -2.394747 0.157851 0.517051 6 6 0 1.490504 0.054441 0.114291 7 1 0 2.394437 0.158510 -0.517741 8 1 0 1.858435 -0.069759 1.154664 9 6 0 0.666856 1.307113 0.044012 10 1 0 1.236605 2.233674 0.085607 11 6 0 0.701096 -1.193742 -0.312027 12 1 0 1.249714 -2.107443 -0.021142 13 1 0 0.616432 -1.219296 -1.415531 14 6 0 -0.700829 -1.193812 0.312190 15 1 0 -1.249238 -2.107732 0.021597 16 1 0 -0.616172 -1.219006 1.415709 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7112563 4.5413714 2.5448066 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.07419 -0.94992 -0.94372 -0.78955 -0.76556 Alpha occ. eigenvalues -- -0.64368 -0.61394 -0.55264 -0.52877 -0.50813 Alpha occ. eigenvalues -- -0.48657 -0.47826 -0.47267 -0.41843 -0.41194 Alpha occ. eigenvalues -- -0.40129 -0.34560 Alpha virt. eigenvalues -- 0.05574 0.15171 0.15377 0.16945 0.17365 Alpha virt. eigenvalues -- 0.18256 0.20905 0.21340 0.21869 0.22411 Alpha virt. eigenvalues -- 0.22837 0.23395 0.23762 0.23942 0.24170 Alpha virt. eigenvalues -- 0.24414 0.24682 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.07419 -0.94992 -0.94372 -0.78955 -0.76556 1 1 C 1S 0.33877 -0.20511 0.45366 -0.18038 0.25645 2 1PX 0.06330 0.16361 0.13822 -0.22762 -0.18869 3 1PY -0.09561 0.08124 0.05786 -0.17472 0.01225 4 1PZ 0.00418 0.00985 0.00669 -0.01888 -0.04221 5 2 H 1S 0.10638 -0.10338 0.19805 -0.09724 0.18344 6 3 C 1S 0.35177 -0.47037 0.01430 0.37330 0.06233 7 1PX 0.09828 0.01246 0.01791 -0.14534 -0.01424 8 1PY -0.01018 -0.00213 0.18625 0.02902 0.26153 9 1PZ 0.01707 -0.01386 -0.01430 -0.02723 -0.08793 10 4 H 1S 0.13933 -0.20669 -0.00153 0.20596 0.06219 11 5 H 1S 0.12827 -0.22265 0.00403 0.22805 0.01976 12 6 C 1S 0.35174 0.47040 0.01441 0.37327 -0.06237 13 1PX -0.09827 0.01247 -0.01795 0.14533 -0.01420 14 1PY -0.01020 0.00209 0.18625 0.02904 -0.26155 15 1PZ -0.01704 -0.01384 0.01430 0.02716 -0.08792 16 7 H 1S 0.12827 0.22266 0.00408 0.22803 -0.01978 17 8 H 1S 0.13932 0.20672 -0.00148 0.20595 -0.06220 18 9 C 1S 0.33877 0.20502 0.45371 -0.18041 -0.25642 19 1PX -0.06328 0.16368 -0.13819 0.22764 -0.18874 20 1PY -0.09562 -0.08121 0.05781 -0.17466 -0.01225 21 1PZ -0.00420 0.00983 -0.00669 0.01880 -0.04220 22 10 H 1S 0.10638 0.10334 0.19807 -0.09725 -0.18341 23 11 C 1S 0.37251 0.22647 -0.36344 -0.20707 0.36623 24 1PX -0.04602 0.15029 0.06394 0.15558 0.16480 25 1PY 0.07606 0.07421 0.06413 0.15983 -0.05114 26 1PZ 0.04220 0.00836 -0.02667 0.00492 -0.11795 27 12 H 1S 0.13758 0.11153 -0.18050 -0.12501 0.22127 28 13 H 1S 0.15403 0.08948 -0.15304 -0.10276 0.22762 29 14 C 1S 0.37252 -0.22639 -0.36347 -0.20710 -0.36622 30 1PX 0.04599 0.15032 -0.06393 -0.15561 0.16479 31 1PY 0.07607 -0.07419 0.06411 0.15980 0.05113 32 1PZ -0.04222 0.00837 0.02668 -0.00501 -0.11795 33 15 H 1S 0.13758 -0.11148 -0.18052 -0.12502 -0.22127 34 16 H 1S 0.15404 -0.08944 -0.15304 -0.10280 -0.22760 6 7 8 9 10 O O O O O Eigenvalues -- -0.64368 -0.61394 -0.55264 -0.52877 -0.50813 1 1 C 1S 0.25454 0.01572 0.14195 -0.00077 0.00380 2 1PX -0.17421 -0.18383 -0.06961 0.06677 -0.46464 3 1PY 0.09997 0.36176 0.11031 0.01704 -0.04196 4 1PZ 0.06531 -0.01097 -0.15672 0.08713 -0.01315 5 2 H 1S 0.23660 0.27342 0.17101 -0.01779 0.16178 6 3 C 1S -0.16408 0.00410 -0.11728 -0.00851 -0.02499 7 1PX 0.11770 -0.31393 0.20618 -0.04384 0.11087 8 1PY 0.16424 -0.00028 -0.06493 -0.06019 0.30165 9 1PZ 0.19088 -0.01226 -0.25293 0.44378 0.10585 10 4 H 1S -0.22967 0.08174 0.06677 -0.28345 -0.13600 11 5 H 1S -0.05867 0.16972 -0.28149 0.20109 -0.01253 12 6 C 1S 0.16410 0.00406 0.11726 -0.00863 -0.02500 13 1PX 0.11783 0.31388 0.20618 0.04349 -0.11102 14 1PY -0.16418 -0.00016 0.06494 -0.06024 0.30164 15 1PZ 0.19077 0.01224 -0.25345 -0.44354 -0.10583 16 7 H 1S 0.05869 0.16963 0.28174 0.20083 -0.01252 17 8 H 1S 0.22964 0.08179 -0.06701 -0.28337 -0.13603 18 9 C 1S -0.25455 0.01576 -0.14195 -0.00059 0.00381 19 1PX -0.17410 0.18375 -0.06967 -0.06670 0.46466 20 1PY -0.10002 0.36182 -0.11022 0.01718 -0.04184 21 1PZ 0.06528 0.01106 -0.15685 -0.08692 0.01311 22 10 H 1S -0.23656 0.27345 -0.17101 -0.01758 0.16178 23 11 C 1S -0.13323 0.01386 -0.12672 0.00860 0.04564 24 1PX 0.06081 0.12895 -0.14898 0.20594 -0.30955 25 1PY 0.05474 -0.26608 0.16447 0.14189 0.02826 26 1PZ 0.29146 -0.03627 -0.23909 -0.26215 -0.05542 27 12 H 1S -0.02317 0.19011 -0.25647 -0.05739 -0.11952 28 13 H 1S -0.25366 0.03055 0.11180 0.17183 0.07835 29 14 C 1S 0.13324 0.01384 0.12673 0.00846 0.04561 30 1PX 0.06074 -0.12892 -0.14905 -0.20587 0.30955 31 1PY -0.05465 -0.26610 -0.16447 0.14209 0.02838 32 1PZ 0.29152 0.03627 -0.23880 0.26225 0.05542 33 15 H 1S 0.02320 0.19013 0.25641 -0.05762 -0.11956 34 16 H 1S 0.25368 0.03049 -0.11163 0.17187 0.07834 11 12 13 14 15 O O O O O Eigenvalues -- -0.48657 -0.47826 -0.47267 -0.41843 -0.41194 1 1 C 1S -0.07101 0.03487 0.04213 -0.00508 0.02503 2 1PX -0.04371 -0.03536 -0.00528 0.11823 -0.23171 3 1PY 0.33656 0.07330 -0.28152 0.00762 -0.03072 4 1PZ -0.00812 0.26867 0.01343 0.06572 0.00276 5 2 H 1S 0.19569 0.07633 -0.16571 -0.05349 0.10158 6 3 C 1S 0.01579 -0.01640 0.09651 0.01737 0.03028 7 1PX 0.04417 0.01577 0.45966 -0.16617 0.29136 8 1PY -0.32319 -0.09569 -0.00628 0.00862 -0.07678 9 1PZ -0.03144 0.35517 0.04789 0.24068 0.11471 10 4 H 1S 0.04725 -0.25462 -0.09850 -0.14014 -0.15118 11 5 H 1S -0.05373 0.12878 -0.21940 0.23890 -0.13756 12 6 C 1S 0.01581 0.01638 -0.09653 0.01735 0.03027 13 1PX -0.04399 0.01579 0.45968 0.16616 -0.29135 14 1PY -0.32306 0.09620 0.00646 0.00891 -0.07679 15 1PZ 0.03200 0.35515 0.04779 -0.24069 -0.11473 16 7 H 1S -0.05390 -0.12883 0.21933 0.23894 -0.13745 17 8 H 1S 0.04763 0.25454 0.09858 -0.14008 -0.15129 18 9 C 1S -0.07107 -0.03473 -0.04214 -0.00509 0.02503 19 1PX 0.04357 -0.03534 -0.00532 -0.11823 0.23173 20 1PY 0.33649 -0.07398 0.28150 0.00747 -0.03071 21 1PZ 0.00870 0.26865 0.01349 -0.06575 -0.00288 22 10 H 1S 0.19559 -0.07664 0.16571 -0.05360 0.10155 23 11 C 1S 0.06606 0.01040 -0.04030 0.03224 0.00502 24 1PX -0.09580 -0.15574 -0.00812 -0.27638 0.36241 25 1PY 0.39100 -0.03205 -0.28868 -0.04213 0.00625 26 1PZ 0.08552 -0.31737 -0.03411 0.39005 0.24471 27 12 H 1S -0.23259 -0.09820 0.15577 0.01649 0.20820 28 13 H 1S -0.02909 0.24705 0.01024 -0.29076 -0.23057 29 14 C 1S 0.06607 -0.01051 0.04028 0.03225 0.00502 30 1PX 0.09548 -0.15594 -0.00825 0.27639 -0.36240 31 1PY 0.39106 0.03136 0.28862 -0.04187 0.00616 32 1PZ -0.08610 -0.31732 -0.03408 -0.39001 -0.24469 33 15 H 1S -0.23245 0.09856 -0.15575 0.01626 0.20814 34 16 H 1S -0.02944 -0.24707 -0.01016 -0.29074 -0.23055 16 17 18 19 20 O O V V V Eigenvalues -- -0.40129 -0.34560 0.05574 0.15171 0.15377 1 1 C 1S 0.00562 0.00023 -0.00089 -0.09780 -0.01321 2 1PX -0.02664 -0.03993 0.04914 0.10119 0.11266 3 1PY -0.33269 0.00744 0.00028 0.27050 0.02602 4 1PZ 0.03178 0.62642 -0.68991 0.03738 -0.00044 5 2 H 1S -0.24168 0.00384 -0.00201 -0.15885 0.07869 6 3 C 1S 0.00211 -0.00037 -0.00800 -0.01870 0.11412 7 1PX 0.00707 0.01553 -0.00963 -0.01697 0.23295 8 1PY 0.38141 -0.00592 0.01536 0.47167 -0.17658 9 1PZ 0.03457 -0.21400 0.01013 -0.06428 0.06433 10 4 H 1S -0.06521 0.18922 -0.11216 0.00750 0.03366 11 5 H 1S 0.04344 -0.13315 0.08196 -0.01081 0.13890 12 6 C 1S -0.00210 0.00038 -0.00799 -0.01865 -0.11421 13 1PX 0.00722 0.01548 0.00962 0.01673 0.23307 14 1PY -0.38138 0.00596 0.01535 0.47160 0.17697 15 1PZ 0.03440 -0.21402 -0.01015 0.06424 0.06434 16 7 H 1S -0.04334 0.13321 0.08201 -0.01070 -0.13890 17 8 H 1S 0.06508 -0.18921 -0.11215 0.00750 -0.03375 18 9 C 1S -0.00561 -0.00023 -0.00089 -0.09782 0.01321 19 1PX -0.02673 -0.03990 -0.04914 -0.10131 0.11265 20 1PY 0.33264 -0.00762 0.00008 0.27051 -0.02590 21 1PZ 0.03186 0.62642 0.68991 -0.03729 -0.00042 22 10 H 1S 0.24167 -0.00383 -0.00201 -0.15882 -0.07879 23 11 C 1S 0.01656 0.00367 0.02054 0.11121 -0.05651 24 1PX 0.00494 0.04034 0.01798 0.13091 0.54883 25 1PY 0.33760 0.03785 0.03030 0.30819 0.19287 26 1PZ -0.04179 0.04006 0.01116 0.08396 -0.09602 27 12 H 1S -0.24246 -0.00104 0.00176 0.14613 -0.07991 28 13 H 1S 0.03854 -0.04046 -0.00443 0.00867 -0.00171 29 14 C 1S -0.01654 -0.00371 0.02057 0.11110 0.05664 30 1PX 0.00515 0.04035 -0.01803 -0.13141 0.54874 31 1PY -0.33764 -0.03792 0.03035 0.30821 -0.19247 32 1PZ -0.04201 0.04005 -0.01119 -0.08390 -0.09605 33 15 H 1S 0.24252 0.00109 0.00174 0.14609 0.08002 34 16 H 1S -0.03879 0.04043 -0.00443 0.00861 0.00171 21 22 23 24 25 V V V V V Eigenvalues -- 0.16945 0.17365 0.18256 0.20905 0.21340 1 1 C 1S -0.17032 0.16449 -0.10556 -0.05473 0.03602 2 1PX 0.17950 -0.12862 0.29052 -0.17641 -0.01792 3 1PY 0.22477 -0.28737 0.15667 0.03094 -0.01949 4 1PZ 0.02124 0.02394 0.00929 -0.03859 -0.08698 5 2 H 1S 0.05046 0.05804 0.13514 -0.07803 -0.02224 6 3 C 1S -0.01153 -0.25470 0.14201 -0.01929 -0.01416 7 1PX 0.04331 -0.40703 0.26191 -0.17431 -0.15941 8 1PY 0.43483 -0.04395 0.12538 0.04996 0.01454 9 1PZ -0.08181 -0.14272 0.14938 0.26741 0.38589 10 4 H 1S -0.00864 -0.10254 0.16312 0.22848 0.33466 11 5 H 1S 0.07350 -0.06489 -0.00762 -0.29002 -0.34335 12 6 C 1S 0.01147 -0.25468 -0.14201 0.01931 -0.01419 13 1PX 0.04352 0.40703 0.26201 -0.17426 0.15911 14 1PY -0.43476 -0.04377 -0.12538 -0.05001 0.01453 15 1PZ -0.08176 0.14251 0.14925 0.26786 -0.38568 16 7 H 1S -0.07353 -0.06484 0.00764 0.29030 -0.34306 17 8 H 1S 0.00859 -0.10251 -0.16311 -0.22881 0.33443 18 9 C 1S 0.17034 0.16446 0.10558 0.05478 0.03620 19 1PX 0.17958 0.12861 0.29058 -0.17636 0.01759 20 1PY -0.22476 -0.28727 -0.15664 -0.03091 -0.01963 21 1PZ 0.02112 -0.02400 0.00928 -0.03869 0.08693 22 10 H 1S -0.05046 0.05807 -0.13513 0.07792 -0.02211 23 11 C 1S -0.20438 0.12863 0.19090 -0.10851 0.02817 24 1PX 0.07824 0.12091 -0.18685 0.21442 -0.07794 25 1PY -0.25399 0.23929 0.08554 -0.21048 0.07325 26 1PZ -0.23639 0.11067 0.29498 0.10279 -0.15190 27 12 H 1S -0.03367 0.01099 -0.09415 -0.23187 0.12309 28 13 H 1S -0.11203 0.03991 0.18308 0.22327 -0.18724 29 14 C 1S 0.20444 0.12853 -0.19090 0.10855 0.02829 30 1PX 0.07815 -0.12120 -0.18681 0.21421 0.07816 31 1PY 0.25404 0.23921 -0.08555 0.21042 0.07345 32 1PZ -0.23649 -0.11066 0.29503 0.10246 0.15197 33 15 H 1S 0.03370 0.01093 0.09412 0.23157 0.12327 34 16 H 1S 0.11201 0.03993 -0.18311 -0.22300 -0.18746 26 27 28 29 30 V V V V V Eigenvalues -- 0.21869 0.22411 0.22837 0.23395 0.23762 1 1 C 1S -0.14898 -0.04740 0.43910 -0.23770 0.07809 2 1PX 0.10279 0.01375 0.26849 0.19609 0.32221 3 1PY -0.15989 0.02587 0.01154 -0.16081 -0.32296 4 1PZ 0.02448 -0.02538 0.01021 -0.01097 0.01669 5 2 H 1S 0.28709 0.02385 -0.21003 0.36657 0.32587 6 3 C 1S -0.12634 0.04591 -0.28330 -0.06859 0.03458 7 1PX 0.11453 -0.02572 0.01731 0.02597 -0.19945 8 1PY -0.02091 0.04422 -0.01988 0.15819 -0.03646 9 1PZ -0.08100 0.31886 0.08084 0.14714 0.01524 10 4 H 1S 0.03795 0.25073 0.25765 0.18215 -0.06359 11 5 H 1S 0.21510 -0.23367 0.16113 -0.03302 -0.16140 12 6 C 1S -0.12631 -0.04606 0.28334 -0.06858 -0.03456 13 1PX -0.11453 -0.02573 0.01741 -0.02590 -0.19939 14 1PY -0.02091 -0.04427 0.01986 0.15813 0.03655 15 1PZ 0.08080 0.31903 0.08080 -0.14707 0.01512 16 7 H 1S 0.21496 0.23398 -0.16121 -0.03313 0.16122 17 8 H 1S 0.03819 -0.25072 -0.25767 0.18205 0.06375 18 9 C 1S -0.14898 0.04727 -0.43908 -0.23771 -0.07835 19 1PX -0.10288 0.01367 0.26850 -0.19624 0.32190 20 1PY -0.15992 -0.02602 -0.01149 -0.16121 0.32287 21 1PZ -0.02451 -0.02543 0.01022 0.01092 0.01679 22 10 H 1S 0.28717 -0.02360 0.21002 0.36691 -0.32547 23 11 C 1S -0.12868 0.01835 -0.05141 0.03211 0.14532 24 1PX -0.14939 -0.07371 -0.01646 0.13684 0.04002 25 1PY 0.21182 0.23754 -0.08456 -0.07572 -0.14674 26 1PZ -0.18849 -0.25285 -0.02699 0.23811 -0.06354 27 12 H 1S 0.37402 0.27164 -0.00187 -0.19437 -0.19180 28 13 H 1S -0.12390 -0.26848 0.01026 0.19537 -0.14799 29 14 C 1S -0.12861 -0.01851 0.05142 0.03223 -0.14527 30 1PX 0.14951 -0.07345 -0.01642 -0.13684 0.03991 31 1PY 0.21226 -0.23737 0.08459 -0.07601 0.14668 32 1PZ 0.18878 -0.25252 -0.02691 -0.23810 -0.06369 33 15 H 1S 0.37443 -0.27118 0.00195 -0.19459 0.19168 34 16 H 1S -0.12434 0.26831 -0.01036 0.19529 0.14805 31 32 33 34 V V V V Eigenvalues -- 0.23942 0.24170 0.24414 0.24682 1 1 C 1S -0.14767 0.06205 0.04993 0.23643 2 1PX 0.14461 -0.09693 -0.04291 0.23021 3 1PY -0.02921 0.23141 0.03671 0.20100 4 1PZ 0.02341 -0.01039 -0.02338 0.01844 5 2 H 1S 0.18914 -0.24423 -0.07383 -0.18785 6 3 C 1S 0.37880 0.10746 0.07025 0.30942 7 1PX -0.18805 0.06597 -0.03340 -0.17657 8 1PY 0.04354 -0.05301 -0.08488 0.02553 9 1PZ -0.09202 0.01182 0.09182 -0.05258 10 4 H 1S -0.34379 -0.04465 -0.00534 -0.25736 11 5 H 1S -0.30975 -0.03053 -0.10590 -0.25770 12 6 C 1S 0.37874 -0.10768 0.07016 -0.30937 13 1PX 0.18818 0.06582 0.03338 -0.17655 14 1PY 0.04363 0.05303 -0.08488 -0.02559 15 1PZ 0.09198 0.01179 -0.09184 -0.05247 16 7 H 1S -0.30974 0.03076 -0.10584 0.25765 17 8 H 1S -0.34382 0.04484 -0.00528 0.25730 18 9 C 1S -0.14759 -0.06197 0.04985 -0.23642 19 1PX -0.14483 -0.09679 0.04298 0.23027 20 1PY -0.02943 -0.23140 0.03663 -0.20093 21 1PZ -0.02343 -0.01044 0.02339 0.01837 22 10 H 1S 0.18931 0.24411 -0.07375 0.18783 23 11 C 1S -0.00619 0.38474 -0.36154 -0.11612 24 1PX -0.05955 0.00732 -0.12245 0.05377 25 1PY -0.01821 -0.10893 0.09231 0.10917 26 1PZ -0.08642 -0.07681 0.25045 0.03895 27 12 H 1S 0.04487 -0.29744 0.25475 0.10300 28 13 H 1S -0.05738 -0.31220 0.41650 0.10823 29 14 C 1S -0.00640 -0.38465 -0.36163 0.11619 30 1PX 0.05954 0.00724 0.12245 0.05379 31 1PY -0.01815 0.10888 0.09228 -0.10916 32 1PZ 0.08641 -0.07681 -0.25049 0.03908 33 15 H 1S 0.04501 0.29735 0.25483 -0.10304 34 16 H 1S -0.05724 0.31212 0.41657 -0.10834 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10973 2 1PX -0.04117 0.99959 3 1PY 0.04518 -0.03500 1.02897 4 1PZ -0.00065 0.00119 -0.00288 1.01836 5 2 H 1S 0.56867 -0.41796 0.68295 -0.03000 0.86797 6 3 C 1S 0.23080 -0.21606 -0.37399 -0.01544 -0.02031 7 1PX 0.28226 -0.15593 -0.38484 -0.02513 -0.01853 8 1PY 0.39324 -0.34599 -0.46668 -0.02622 -0.02249 9 1PZ 0.03096 -0.03051 -0.04570 0.14615 -0.00532 10 4 H 1S -0.00015 0.00176 0.00215 -0.04106 0.00900 11 5 H 1S -0.00584 -0.00458 0.00487 0.02943 -0.00880 12 6 C 1S 0.00064 -0.00822 0.00950 -0.00393 0.04600 13 1PX 0.00968 0.02026 0.00431 0.01091 -0.05110 14 1PY -0.00126 -0.02485 0.01302 0.00428 0.06768 15 1PZ -0.00111 0.00461 -0.00014 -0.07086 -0.00574 16 7 H 1S 0.02908 0.03369 0.00073 0.08186 -0.00800 17 8 H 1S 0.01570 0.02783 0.00027 -0.10742 -0.00384 18 9 C 1S 0.32665 0.50996 -0.02046 0.03228 -0.01954 19 1PX -0.50995 -0.59496 0.00833 -0.10639 0.01719 20 1PY -0.02058 -0.00849 0.13179 -0.00161 0.00672 21 1PZ -0.03228 -0.10639 0.00135 0.96762 0.00172 22 10 H 1S -0.01954 -0.01720 0.00672 -0.00171 -0.01712 23 11 C 1S -0.02270 -0.00740 0.01464 0.01527 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16 7 H 1S 0.00648 0.00512 -0.00095 -0.00317 0.01107 17 8 H 1S 0.00073 0.00044 0.00324 0.00864 -0.01257 18 9 C 1S 0.00064 -0.00968 -0.00127 0.00112 0.01568 19 1PX 0.00822 0.02025 0.02485 0.00461 -0.02781 20 1PY 0.00950 -0.00432 0.01303 0.00016 0.00023 21 1PZ 0.00394 0.01092 -0.00427 -0.07085 0.10743 22 10 H 1S 0.04600 0.05108 0.06770 0.00576 -0.00384 23 11 C 1S -0.00373 -0.00568 0.00299 0.00952 -0.00163 24 1PX 0.00562 0.01581 -0.01826 -0.00455 0.00451 25 1PY -0.00607 0.00742 0.01371 -0.01157 0.00536 26 1PZ 0.01209 -0.00724 -0.00463 0.00092 0.00141 27 12 H 1S 0.03533 0.03328 -0.05110 0.01383 0.00233 28 13 H 1S -0.00902 -0.00387 0.01296 -0.00689 0.01039 29 14 C 1S 0.20018 0.24389 -0.34577 0.11801 0.00229 30 1PX -0.21032 -0.13426 0.33479 -0.12130 0.00767 31 1PY 0.36587 0.36015 -0.45893 0.18559 -0.00110 32 1PZ -0.12932 -0.12692 0.19253 0.00710 0.00845 33 15 H 1S -0.01011 -0.01047 0.00311 -0.00170 -0.01438 34 16 H 1S 0.00030 -0.00097 0.00636 -0.00802 0.06111 11 12 13 14 15 11 5 H 1S 0.86747 12 6 C 1S 0.00648 1.08177 13 1PX -0.00512 0.04522 1.05373 14 1PY -0.00095 -0.00928 0.00679 0.98993 15 1PZ 0.00317 0.01067 -0.02100 -0.01998 1.13077 16 7 H 1S -0.00072 0.50839 0.66909 0.08183 -0.50380 17 8 H 1S 0.01106 0.50234 0.25401 -0.10178 0.79624 18 9 C 1S 0.02909 0.23081 -0.28240 0.39315 -0.03084 19 1PX -0.03371 0.21616 -0.15616 0.34607 -0.03042 20 1PY 0.00074 -0.37393 0.38497 -0.46647 0.04550 21 1PZ -0.08182 0.01534 -0.02503 0.02604 0.14617 22 10 H 1S -0.00801 -0.02031 0.01854 -0.02248 0.00530 23 11 C 1S 0.03356 0.20018 -0.24383 -0.34585 -0.11789 24 1PX -0.05798 0.21024 -0.13413 -0.33474 -0.12115 25 1PY -0.00132 0.36596 -0.36015 -0.45919 -0.18545 26 1PZ 0.01731 0.12920 -0.12677 -0.19240 0.00722 27 12 H 1S -0.01137 -0.01011 0.01047 0.00311 0.00170 28 13 H 1S 0.00579 0.00030 0.00098 0.00636 0.00802 29 14 C 1S -0.00942 -0.00373 0.00568 0.00299 -0.00951 30 1PX -0.00298 -0.00562 0.01581 0.01826 -0.00456 31 1PY -0.00845 -0.00608 -0.00741 0.01372 0.01157 32 1PZ 0.00448 -0.01209 -0.00723 0.00462 0.00092 33 15 H 1S 0.00500 0.03533 -0.03327 -0.05111 -0.01382 34 16 H 1S -0.01282 -0.00902 0.00387 0.01296 0.00689 16 17 18 19 20 16 7 H 1S 0.86746 17 8 H 1S 0.02183 0.86094 18 9 C 1S -0.00584 -0.00015 1.10973 19 1PX 0.00458 -0.00176 0.04115 0.99957 20 1PY 0.00488 0.00214 0.04519 0.03500 1.02899 21 1PZ -0.02945 0.04106 0.00067 0.00120 0.00288 22 10 H 1S -0.00879 0.00898 0.56867 0.41778 0.68306 23 11 C 1S -0.00941 0.00228 -0.00004 0.00431 0.00578 24 1PX 0.00299 -0.00767 0.00662 0.01039 0.01065 25 1PY -0.00845 -0.00111 -0.00628 -0.01222 0.01735 26 1PZ -0.00448 -0.00845 0.00627 0.00396 0.00013 27 12 H 1S 0.00502 -0.01439 0.03627 0.02946 -0.04841 28 13 H 1S -0.01283 0.06110 -0.00161 -0.00379 0.00190 29 14 C 1S 0.03355 -0.00162 -0.02270 0.00739 0.01465 30 1PX 0.05798 -0.00449 -0.00672 -0.02201 0.01604 31 1PY -0.00132 0.00536 -0.01596 0.01601 0.00095 32 1PZ -0.01730 -0.00143 0.01130 -0.00228 -0.01016 33 15 H 1S -0.01137 0.00232 0.00967 -0.00075 -0.00545 34 16 H 1S 0.00579 0.01039 0.00057 -0.00332 -0.00145 21 22 23 24 25 21 1PZ 1.01836 22 10 H 1S 0.03018 0.86797 23 11 C 1S -0.00311 0.03288 1.08549 24 1PX 0.00757 0.03021 0.01503 1.00758 25 1PY -0.00773 0.05195 -0.03553 -0.03968 1.03961 26 1PZ -0.00845 0.01595 -0.02749 0.02915 -0.03517 27 12 H 1S -0.00418 -0.01101 0.51238 0.41673 -0.68747 28 13 H 1S 0.00795 0.00235 0.50641 -0.07865 0.00697 29 14 C 1S -0.01530 0.00915 0.20061 -0.40139 0.01656 30 1PX 0.01369 0.00195 0.40139 -0.60095 0.00795 31 1PY -0.01875 0.00383 0.01660 -0.00801 0.08800 32 1PZ 0.00684 -0.00498 -0.18189 0.31598 -0.00252 33 15 H 1S 0.00491 0.00894 -0.00980 0.00538 -0.00663 34 16 H 1S 0.00953 -0.00045 0.00274 0.00587 0.00614 26 27 28 29 30 26 1PZ 1.11258 27 12 H 1S 0.25523 0.87796 28 13 H 1S -0.84298 0.01558 0.86756 29 14 C 1S 0.18189 -0.00980 0.00274 1.08549 30 1PX 0.31598 -0.00538 -0.00588 -0.01502 1.00755 31 1PY 0.00254 -0.00662 0.00615 -0.03553 0.03967 32 1PZ -0.06749 0.00639 0.00808 0.02751 0.02913 33 15 H 1S -0.00639 -0.00375 -0.00651 0.51238 -0.41657 34 16 H 1S -0.00808 -0.00651 0.06391 0.50641 0.07864 31 32 33 34 31 1PY 1.03965 32 1PZ 0.03520 1.11257 33 15 H 1S -0.68765 -0.25501 0.87796 34 16 H 1S 0.00725 0.84298 0.01558 0.86755 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10973 2 1PX 0.00000 0.99959 3 1PY 0.00000 0.00000 1.02897 4 1PZ 0.00000 0.00000 0.00000 1.01836 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.86797 6 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 C 1S 1.08176 7 1PX 0.00000 1.05375 8 1PY 0.00000 0.00000 0.98994 9 1PZ 0.00000 0.00000 0.00000 1.13075 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.86093 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.86747 12 6 C 1S 0.00000 1.08177 13 1PX 0.00000 0.00000 1.05373 14 1PY 0.00000 0.00000 0.00000 0.98993 15 1PZ 0.00000 0.00000 0.00000 0.00000 1.13077 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.86746 17 8 H 1S 0.00000 0.86094 18 9 C 1S 0.00000 0.00000 1.10973 19 1PX 0.00000 0.00000 0.00000 0.99957 20 1PY 0.00000 0.00000 0.00000 0.00000 1.02899 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 1PZ 1.01836 22 10 H 1S 0.00000 0.86797 23 11 C 1S 0.00000 0.00000 1.08549 24 1PX 0.00000 0.00000 0.00000 1.00758 25 1PY 0.00000 0.00000 0.00000 0.00000 1.03961 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.11258 27 12 H 1S 0.00000 0.87796 28 13 H 1S 0.00000 0.00000 0.86756 29 14 C 1S 0.00000 0.00000 0.00000 1.08549 30 1PX 0.00000 0.00000 0.00000 0.00000 1.00755 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PY 1.03965 32 1PZ 0.00000 1.11257 33 15 H 1S 0.00000 0.00000 0.87796 34 16 H 1S 0.00000 0.00000 0.00000 0.86755 Gross orbital populations: 1 1 1 C 1S 1.10973 2 1PX 0.99959 3 1PY 1.02897 4 1PZ 1.01836 5 2 H 1S 0.86797 6 3 C 1S 1.08176 7 1PX 1.05375 8 1PY 0.98994 9 1PZ 1.13075 10 4 H 1S 0.86093 11 5 H 1S 0.86747 12 6 C 1S 1.08177 13 1PX 1.05373 14 1PY 0.98993 15 1PZ 1.13077 16 7 H 1S 0.86746 17 8 H 1S 0.86094 18 9 C 1S 1.10973 19 1PX 0.99957 20 1PY 1.02899 21 1PZ 1.01836 22 10 H 1S 0.86797 23 11 C 1S 1.08549 24 1PX 1.00758 25 1PY 1.03961 26 1PZ 1.11258 27 12 H 1S 0.87796 28 13 H 1S 0.86756 29 14 C 1S 1.08549 30 1PX 1.00755 31 1PY 1.03965 32 1PZ 1.11257 33 15 H 1S 0.87796 34 16 H 1S 0.86755 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.156645 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.867973 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.256196 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.860935 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.867468 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.256195 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.867463 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.860941 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.156643 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.867974 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.245267 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.877963 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.867558 0.000000 0.000000 0.000000 14 C 0.000000 4.245263 0.000000 0.000000 15 H 0.000000 0.000000 0.877964 0.000000 16 H 0.000000 0.000000 0.000000 0.867551 Mulliken charges: 1 1 C -0.156645 2 H 0.132027 3 C -0.256196 4 H 0.139065 5 H 0.132532 6 C -0.256195 7 H 0.132537 8 H 0.139059 9 C -0.156643 10 H 0.132026 11 C -0.245267 12 H 0.122037 13 H 0.132442 14 C -0.245263 15 H 0.122036 16 H 0.132449 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.024618 3 C 0.015400 6 C 0.015401 9 C -0.024617 11 C 0.009212 14 C 0.009221 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= -0.3718 Z= -0.0001 Tot= 0.3718 N-N= 1.464420650671D+02 E-N=-2.509590250858D+02 KE=-2.116774877958D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.074193 -1.102630 2 O -0.949924 -0.977656 3 O -0.943723 -0.961581 4 O -0.789547 -0.800002 5 O -0.765559 -0.783393 6 O -0.643682 -0.666770 7 O -0.613942 -0.609345 8 O -0.552643 -0.577847 9 O -0.528770 -0.535125 10 O -0.508129 -0.473788 11 O -0.486566 -0.479525 12 O -0.478257 -0.493958 13 O -0.472669 -0.473757 14 O -0.418433 -0.440380 15 O -0.411935 -0.427110 16 O -0.401293 -0.410097 17 O -0.345598 -0.370908 18 V 0.055738 -0.251853 19 V 0.151706 -0.185181 20 V 0.153765 -0.180233 21 V 0.169452 -0.180537 22 V 0.173649 -0.189193 23 V 0.182563 -0.194474 24 V 0.209047 -0.223863 25 V 0.213399 -0.229218 26 V 0.218692 -0.234945 27 V 0.224115 -0.217973 28 V 0.228369 -0.225514 29 V 0.233952 -0.211887 30 V 0.237615 -0.187455 31 V 0.239423 -0.235694 32 V 0.241699 -0.235140 33 V 0.244136 -0.229699 34 V 0.246818 -0.202485 Total kinetic energy from orbitals=-2.116774877958D+01 1|1| IMPERIAL COLLEGE-CHWS-278|FOpt|RPM6|ZDO|C6H10|VHP115|14-Dec-2017| 0||# opt=noeigen freq pm6 geom=connectivity gfprint integral=grid=ultr afine pop=full||Title Card Required||0,1|C,-0.6423076685,1.3112993782, 0.0496177703|H,-1.1938509386,2.2496971631,0.0568385735|C,-1.4883230933 ,0.0815429548,-0.1068087163|H,-1.8434957358,0.0271353419,-1.1575605609 |H,-2.3991538527,0.1652921982,0.5182927851|C,1.488644458,0.0088065418, 0.1596582387|H,2.4031226069,0.1325342321,-0.4533752365|H,1.8395976127, -0.1848303895,1.1952794258|C,0.6901633839,1.2796023561,0.154404092|H,1 .2768926291,2.1904666988,0.2589653437|C,0.6815280325,-1.1956036898,-0. 3510611877|H,1.2084645525,-2.1358462186,-0.1087249559|H,0.6117789962,- 1.1532833184,-1.455092468|C,-0.7287047159,-1.2051487302,0.2540769703|H ,-1.290388522,-2.0888994622,-0.0979774238|H,-0.6599327449,-1.298117056 2,1.3550683497||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0061851|RMSD= 5.436e-009|RMSF=2.335e-006|Dipole=-0.002729,-0.1459777,-0.0088432|PG=C 01 [X(C6H10)]||@ THE WHOLE OF SCIENCE IS NOTHING MORE THAN A REFINEMENT OF EVERYDAY THINKING. -- A. EINSTEIN Job cpu time: 0 days 0 hours 4 minutes 39.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 14 15:09:17 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 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; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_1\E1_prodOPT2_pm6_vhp115.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.6423076685,1.3112993782,0.0496177703 H,0,-1.1938509386,2.2496971631,0.0568385735 C,0,-1.4883230933,0.0815429548,-0.1068087163 H,0,-1.8434957358,0.0271353419,-1.1575605609 H,0,-2.3991538527,0.1652921982,0.5182927851 C,0,1.488644458,0.0088065418,0.1596582387 H,0,2.4031226069,0.1325342321,-0.4533752365 H,0,1.8395976127,-0.1848303895,1.1952794258 C,0,0.6901633839,1.2796023561,0.154404092 H,0,1.2768926291,2.1904666988,0.2589653437 C,0,0.6815280325,-1.1956036898,-0.3510611877 H,0,1.2084645525,-2.1358462186,-0.1087249559 H,0,0.6117789962,-1.1532833184,-1.455092468 C,0,-0.7287047159,-1.2051487302,0.2540769703 H,0,-1.290388522,-2.0888994622,-0.0979774238 H,0,-0.6599327449,-1.2981170562,1.3550683497 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0885 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.5008 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.337 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.1105 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.1079 calculate D2E/DX2 analytically ! ! R6 R(3,14) 1.5372 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.1079 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.1105 calculate D2E/DX2 analytically ! ! R9 R(6,9) 1.5008 calculate D2E/DX2 analytically ! ! R10 R(6,11) 1.5372 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0885 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.1047 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.107 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.5346 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.1047 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.107 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.9264 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 121.6626 calculate D2E/DX2 analytically ! ! A3 A(3,1,9) 123.4044 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 108.6057 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 110.0409 calculate D2E/DX2 analytically ! ! A6 A(1,3,14) 112.5097 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 105.9404 calculate D2E/DX2 analytically ! ! A8 A(4,3,14) 109.8274 calculate D2E/DX2 analytically ! ! A9 A(5,3,14) 109.6997 calculate D2E/DX2 analytically ! ! A10 A(7,6,8) 105.9409 calculate D2E/DX2 analytically ! ! A11 A(7,6,9) 110.0384 calculate D2E/DX2 analytically ! ! A12 A(7,6,11) 109.6983 calculate D2E/DX2 analytically ! ! A13 A(8,6,9) 108.6053 calculate D2E/DX2 analytically ! ! A14 A(8,6,11) 109.826 calculate D2E/DX2 analytically ! ! A15 A(9,6,11) 112.5146 calculate D2E/DX2 analytically ! ! A16 A(1,9,6) 123.4071 calculate D2E/DX2 analytically ! ! A17 A(1,9,10) 121.6615 calculate D2E/DX2 analytically ! ! A18 A(6,9,10) 114.9248 calculate D2E/DX2 analytically ! ! A19 A(6,11,12) 110.0922 calculate D2E/DX2 analytically ! ! A20 A(6,11,13) 109.5405 calculate D2E/DX2 analytically ! ! A21 A(6,11,14) 110.8775 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 106.3409 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 110.275 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 109.6086 calculate D2E/DX2 analytically ! ! A25 A(3,14,11) 110.8753 calculate D2E/DX2 analytically ! ! A26 A(3,14,15) 110.0933 calculate D2E/DX2 analytically ! ! A27 A(3,14,16) 109.5413 calculate D2E/DX2 analytically ! ! A28 A(11,14,15) 110.2756 calculate D2E/DX2 analytically ! ! A29 A(11,14,16) 109.6093 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 106.3401 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 73.2278 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -42.3199 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,14) -164.9748 calculate D2E/DX2 analytically ! ! D4 D(9,1,3,4) -105.8515 calculate D2E/DX2 analytically ! ! D5 D(9,1,3,5) 138.6008 calculate D2E/DX2 analytically ! ! D6 D(9,1,3,14) 15.946 calculate D2E/DX2 analytically ! ! D7 D(2,1,9,6) 179.5034 calculate D2E/DX2 analytically ! ! D8 D(2,1,9,10) 0.4833 calculate D2E/DX2 analytically ! ! D9 D(3,1,9,6) -1.4776 calculate D2E/DX2 analytically ! ! D10 D(3,1,9,10) 179.5022 calculate D2E/DX2 analytically ! ! D11 D(1,3,14,11) -44.2375 calculate D2E/DX2 analytically ! ! D12 D(1,3,14,15) -166.5427 calculate D2E/DX2 analytically ! ! D13 D(1,3,14,16) 76.8598 calculate D2E/DX2 analytically ! ! D14 D(4,3,14,11) 76.8637 calculate D2E/DX2 analytically ! ! D15 D(4,3,14,15) -45.4415 calculate D2E/DX2 analytically ! ! D16 D(4,3,14,16) -162.039 calculate D2E/DX2 analytically ! ! D17 D(5,3,14,11) -167.084 calculate D2E/DX2 analytically ! ! D18 D(5,3,14,15) 70.6108 calculate D2E/DX2 analytically ! ! D19 D(5,3,14,16) -45.9867 calculate D2E/DX2 analytically ! ! D20 D(7,6,9,1) 138.5687 calculate D2E/DX2 analytically ! ! D21 D(7,6,9,10) -42.351 calculate D2E/DX2 analytically ! ! D22 D(8,6,9,1) -105.8846 calculate D2E/DX2 analytically ! ! D23 D(8,6,9,10) 73.1957 calculate D2E/DX2 analytically ! ! D24 D(11,6,9,1) 15.9141 calculate D2E/DX2 analytically ! ! D25 D(11,6,9,10) -165.0056 calculate D2E/DX2 analytically ! ! D26 D(7,6,11,12) 70.6423 calculate D2E/DX2 analytically ! ! D27 D(7,6,11,13) -45.9551 calculate D2E/DX2 analytically ! ! D28 D(7,6,11,14) -167.0525 calculate D2E/DX2 analytically ! ! D29 D(8,6,11,12) -45.4089 calculate D2E/DX2 analytically ! ! D30 D(8,6,11,13) -162.0064 calculate D2E/DX2 analytically ! ! D31 D(8,6,11,14) 76.8962 calculate D2E/DX2 analytically ! ! D32 D(9,6,11,12) -166.5119 calculate D2E/DX2 analytically ! ! D33 D(9,6,11,13) 76.8906 calculate D2E/DX2 analytically ! ! D34 D(9,6,11,14) -44.2068 calculate D2E/DX2 analytically ! ! D35 D(6,11,14,3) 59.3259 calculate D2E/DX2 analytically ! ! D36 D(6,11,14,15) -178.4751 calculate D2E/DX2 analytically ! ! D37 D(6,11,14,16) -61.7313 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,3) -178.4754 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,15) -56.2765 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,16) 60.4674 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,3) -61.7313 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,15) 60.4677 calculate D2E/DX2 analytically ! ! D43 D(13,11,14,16) 177.2115 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.642308 1.311299 0.049618 2 1 0 -1.193851 2.249697 0.056839 3 6 0 -1.488323 0.081543 -0.106809 4 1 0 -1.843496 0.027135 -1.157561 5 1 0 -2.399154 0.165292 0.518293 6 6 0 1.488644 0.008807 0.159658 7 1 0 2.403123 0.132534 -0.453375 8 1 0 1.839598 -0.184830 1.195279 9 6 0 0.690163 1.279602 0.154404 10 1 0 1.276893 2.190467 0.258965 11 6 0 0.681528 -1.195604 -0.351061 12 1 0 1.208465 -2.135846 -0.108725 13 1 0 0.611779 -1.153283 -1.455092 14 6 0 -0.728705 -1.205149 0.254077 15 1 0 -1.290389 -2.088899 -0.097977 16 1 0 -0.659933 -1.298117 1.355068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088505 0.000000 3 C 1.500837 2.194171 0.000000 4 H 2.132888 2.614686 1.110490 0.000000 5 H 2.149302 2.451620 1.107871 1.770968 0.000000 6 C 2.499911 3.496848 2.989754 3.583094 3.907439 7 H 3.304109 4.204868 3.907180 4.305897 4.899701 8 H 3.116215 4.052750 3.583496 4.375610 4.306729 9 C 1.336961 2.121347 2.499876 3.115984 3.304237 10 H 2.121342 2.479705 3.496823 4.052576 4.204985 11 C 2.863153 3.943796 2.529628 2.919123 3.478278 12 H 3.915769 5.003151 3.491344 3.884972 4.324731 13 H 3.148183 4.138419 2.784438 2.740490 3.833876 14 C 2.526218 3.491593 1.537151 2.180368 2.176768 15 H 3.464556 4.342431 2.179467 2.430277 2.586606 16 H 2.917802 3.815423 2.174115 3.077405 2.422117 6 7 8 9 10 6 C 0.000000 7 H 1.107876 0.000000 8 H 1.110484 1.770972 0.000000 9 C 1.500840 2.149277 2.132882 0.000000 10 H 2.194161 2.451716 2.614452 1.088512 0.000000 11 C 1.537165 2.176765 2.180357 2.526305 3.491714 12 H 2.179465 2.586801 2.430066 3.464558 4.342449 13 H 2.174113 2.421916 3.077322 2.918143 3.815892 14 C 2.529672 3.478251 2.919433 2.863059 3.943685 15 H 3.491385 4.324708 3.885203 3.915749 5.003131 16 H 2.784500 3.833998 2.740911 3.147855 4.137989 11 12 13 14 15 11 C 0.000000 12 H 1.104738 0.000000 13 H 1.107042 1.770358 0.000000 14 C 1.534614 2.179552 2.172751 0.000000 15 H 2.179560 2.499317 2.517018 1.104738 0.000000 16 H 2.172764 2.517020 3.087917 1.107048 1.770354 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 -0.667210 1.306957 -0.043905 2 1 0 -1.237207 2.233368 -0.085252 3 6 0 -1.490480 0.054061 -0.114541 4 1 0 -1.857880 -0.070280 -1.155091 5 1 0 -2.394747 0.157851 0.517051 6 6 0 1.490504 0.054441 0.114291 7 1 0 2.394437 0.158510 -0.517741 8 1 0 1.858435 -0.069759 1.154664 9 6 0 0.666856 1.307113 0.044012 10 1 0 1.236605 2.233674 0.085607 11 6 0 0.701096 -1.193742 -0.312027 12 1 0 1.249714 -2.107443 -0.021142 13 1 0 0.616432 -1.219296 -1.415531 14 6 0 -0.700829 -1.193812 0.312190 15 1 0 -1.249238 -2.107732 0.021597 16 1 0 -0.616172 -1.219006 1.415709 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7112563 4.5413714 2.5448066 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.260845100057 2.469791021792 -0.082967870496 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 -2.337981559413 4.220454154084 -0.161103232830 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C3 Shell 3 SP 6 bf 6 - 9 -2.816599304014 0.102159628338 -0.216450528166 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H4 Shell 4 S 6 bf 10 - 10 -3.510883714196 -0.132810102656 -2.182805016597 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H5 Shell 5 S 6 bf 11 - 11 -4.525415452569 0.298295403825 0.977084698925 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C6 Shell 6 SP 6 bf 12 - 15 2.816644424245 0.102879448481 0.215979474200 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 16 - 16 4.524829420570 0.299540026855 -0.978388093777 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 17 - 17 3.511932948353 -0.131824841897 2.181999391878 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C9 Shell 9 SP 6 bf 18 - 21 1.260176009656 2.470086442629 0.083171466974 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H10 Shell 10 S 6 bf 22 - 22 2.336845007549 4.221032076797 0.161774424136 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 23 - 26 1.324878773769 -2.255845471192 -0.589646251338 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 27 - 27 2.361616541953 -3.982489706926 -0.039953078598 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 28 - 28 1.164888341418 -2.304136215648 -2.674965770516 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C14 Shell 14 SP 6 bf 29 - 32 -1.324374441168 -2.255977397183 0.589954064957 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 33 - 33 -2.360717736716 -3.983035403976 0.040812654710 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 -1.164395971541 -2.303587427648 2.675301885885 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4420650671 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: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_1\E1_prodOPT2_pm6_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.618508275869E-02 A.U. after 2 cycles NFock= 1 Conv=0.65D-09 -V/T= 0.9997 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=2.68D-01 Max=3.40D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.61D-02 Max=1.87D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=7.25D-03 Max=5.60D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.36D-04 Max=4.58D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.06D-04 Max=5.22D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.71D-05 Max=8.41D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.22D-06 Max=1.09D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 11 RMS=2.72D-07 Max=1.30D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=3.18D-08 Max=1.37D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.00D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 42.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.07419 -0.94992 -0.94372 -0.78955 -0.76556 Alpha occ. eigenvalues -- -0.64368 -0.61394 -0.55264 -0.52877 -0.50813 Alpha occ. eigenvalues -- -0.48657 -0.47826 -0.47267 -0.41843 -0.41194 Alpha occ. eigenvalues -- -0.40129 -0.34560 Alpha virt. eigenvalues -- 0.05574 0.15171 0.15377 0.16945 0.17365 Alpha virt. eigenvalues -- 0.18256 0.20905 0.21340 0.21869 0.22411 Alpha virt. eigenvalues -- 0.22837 0.23395 0.23762 0.23942 0.24170 Alpha virt. eigenvalues -- 0.24414 0.24682 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.07419 -0.94992 -0.94372 -0.78955 -0.76556 1 1 C 1S 0.33877 -0.20511 0.45366 -0.18038 0.25645 2 1PX 0.06330 0.16361 0.13822 -0.22762 -0.18869 3 1PY -0.09561 0.08124 0.05786 -0.17472 0.01225 4 1PZ 0.00418 0.00985 0.00669 -0.01888 -0.04221 5 2 H 1S 0.10638 -0.10338 0.19805 -0.09724 0.18344 6 3 C 1S 0.35177 -0.47037 0.01430 0.37330 0.06233 7 1PX 0.09828 0.01246 0.01791 -0.14534 -0.01424 8 1PY -0.01018 -0.00213 0.18625 0.02902 0.26153 9 1PZ 0.01707 -0.01386 -0.01430 -0.02723 -0.08793 10 4 H 1S 0.13933 -0.20669 -0.00153 0.20596 0.06219 11 5 H 1S 0.12827 -0.22265 0.00403 0.22805 0.01976 12 6 C 1S 0.35174 0.47040 0.01441 0.37327 -0.06237 13 1PX -0.09827 0.01247 -0.01795 0.14533 -0.01420 14 1PY -0.01020 0.00209 0.18625 0.02904 -0.26155 15 1PZ -0.01704 -0.01384 0.01430 0.02716 -0.08792 16 7 H 1S 0.12827 0.22266 0.00408 0.22803 -0.01978 17 8 H 1S 0.13932 0.20672 -0.00148 0.20595 -0.06220 18 9 C 1S 0.33877 0.20502 0.45371 -0.18041 -0.25642 19 1PX -0.06328 0.16368 -0.13819 0.22764 -0.18874 20 1PY -0.09562 -0.08121 0.05781 -0.17466 -0.01225 21 1PZ -0.00420 0.00983 -0.00669 0.01880 -0.04220 22 10 H 1S 0.10638 0.10334 0.19807 -0.09725 -0.18341 23 11 C 1S 0.37251 0.22647 -0.36344 -0.20707 0.36623 24 1PX -0.04602 0.15029 0.06394 0.15558 0.16480 25 1PY 0.07606 0.07421 0.06413 0.15983 -0.05114 26 1PZ 0.04220 0.00836 -0.02667 0.00492 -0.11795 27 12 H 1S 0.13758 0.11153 -0.18050 -0.12501 0.22127 28 13 H 1S 0.15403 0.08948 -0.15304 -0.10276 0.22762 29 14 C 1S 0.37252 -0.22639 -0.36347 -0.20710 -0.36622 30 1PX 0.04599 0.15032 -0.06393 -0.15561 0.16479 31 1PY 0.07607 -0.07419 0.06411 0.15980 0.05113 32 1PZ -0.04222 0.00837 0.02668 -0.00501 -0.11795 33 15 H 1S 0.13758 -0.11148 -0.18052 -0.12502 -0.22127 34 16 H 1S 0.15404 -0.08944 -0.15304 -0.10280 -0.22760 6 7 8 9 10 O O O O O Eigenvalues -- -0.64368 -0.61394 -0.55264 -0.52877 -0.50813 1 1 C 1S 0.25454 0.01572 0.14195 -0.00077 0.00380 2 1PX -0.17421 -0.18383 -0.06961 0.06677 -0.46464 3 1PY 0.09997 0.36176 0.11031 0.01704 -0.04196 4 1PZ 0.06531 -0.01097 -0.15672 0.08713 -0.01315 5 2 H 1S 0.23660 0.27342 0.17101 -0.01779 0.16178 6 3 C 1S -0.16408 0.00410 -0.11728 -0.00851 -0.02499 7 1PX 0.11770 -0.31393 0.20618 -0.04384 0.11087 8 1PY 0.16424 -0.00028 -0.06493 -0.06019 0.30165 9 1PZ 0.19088 -0.01226 -0.25293 0.44378 0.10585 10 4 H 1S -0.22967 0.08174 0.06677 -0.28345 -0.13600 11 5 H 1S -0.05867 0.16972 -0.28149 0.20109 -0.01253 12 6 C 1S 0.16410 0.00406 0.11726 -0.00863 -0.02500 13 1PX 0.11783 0.31388 0.20618 0.04349 -0.11102 14 1PY -0.16418 -0.00016 0.06494 -0.06024 0.30164 15 1PZ 0.19077 0.01224 -0.25345 -0.44354 -0.10583 16 7 H 1S 0.05869 0.16963 0.28174 0.20083 -0.01252 17 8 H 1S 0.22964 0.08179 -0.06701 -0.28337 -0.13603 18 9 C 1S -0.25455 0.01576 -0.14195 -0.00059 0.00381 19 1PX -0.17410 0.18375 -0.06967 -0.06670 0.46466 20 1PY -0.10002 0.36182 -0.11022 0.01718 -0.04184 21 1PZ 0.06528 0.01106 -0.15685 -0.08692 0.01311 22 10 H 1S -0.23656 0.27345 -0.17101 -0.01758 0.16178 23 11 C 1S -0.13323 0.01386 -0.12672 0.00860 0.04564 24 1PX 0.06081 0.12895 -0.14898 0.20594 -0.30955 25 1PY 0.05474 -0.26608 0.16447 0.14189 0.02826 26 1PZ 0.29146 -0.03627 -0.23909 -0.26215 -0.05542 27 12 H 1S -0.02317 0.19011 -0.25647 -0.05739 -0.11952 28 13 H 1S -0.25366 0.03055 0.11180 0.17183 0.07835 29 14 C 1S 0.13324 0.01384 0.12673 0.00846 0.04561 30 1PX 0.06074 -0.12892 -0.14905 -0.20587 0.30955 31 1PY -0.05465 -0.26610 -0.16447 0.14209 0.02838 32 1PZ 0.29152 0.03627 -0.23880 0.26225 0.05542 33 15 H 1S 0.02320 0.19013 0.25641 -0.05762 -0.11956 34 16 H 1S 0.25368 0.03049 -0.11163 0.17187 0.07834 11 12 13 14 15 O O O O O Eigenvalues -- -0.48657 -0.47826 -0.47267 -0.41843 -0.41194 1 1 C 1S -0.07101 0.03487 0.04213 -0.00508 0.02503 2 1PX -0.04371 -0.03536 -0.00528 0.11823 -0.23171 3 1PY 0.33656 0.07330 -0.28152 0.00762 -0.03072 4 1PZ -0.00812 0.26867 0.01343 0.06572 0.00276 5 2 H 1S 0.19569 0.07633 -0.16571 -0.05349 0.10158 6 3 C 1S 0.01579 -0.01640 0.09651 0.01737 0.03028 7 1PX 0.04417 0.01577 0.45966 -0.16617 0.29136 8 1PY -0.32319 -0.09569 -0.00628 0.00862 -0.07678 9 1PZ -0.03144 0.35517 0.04789 0.24068 0.11471 10 4 H 1S 0.04725 -0.25462 -0.09850 -0.14014 -0.15118 11 5 H 1S -0.05373 0.12878 -0.21940 0.23890 -0.13756 12 6 C 1S 0.01581 0.01638 -0.09653 0.01735 0.03027 13 1PX -0.04399 0.01579 0.45968 0.16616 -0.29135 14 1PY -0.32306 0.09620 0.00646 0.00891 -0.07679 15 1PZ 0.03200 0.35515 0.04779 -0.24069 -0.11473 16 7 H 1S -0.05390 -0.12883 0.21933 0.23894 -0.13745 17 8 H 1S 0.04763 0.25454 0.09858 -0.14008 -0.15129 18 9 C 1S -0.07107 -0.03473 -0.04214 -0.00509 0.02503 19 1PX 0.04357 -0.03534 -0.00532 -0.11823 0.23173 20 1PY 0.33649 -0.07398 0.28150 0.00747 -0.03071 21 1PZ 0.00870 0.26865 0.01349 -0.06575 -0.00288 22 10 H 1S 0.19559 -0.07664 0.16571 -0.05360 0.10155 23 11 C 1S 0.06606 0.01040 -0.04030 0.03224 0.00502 24 1PX -0.09580 -0.15574 -0.00812 -0.27638 0.36241 25 1PY 0.39100 -0.03205 -0.28868 -0.04213 0.00625 26 1PZ 0.08552 -0.31737 -0.03411 0.39005 0.24471 27 12 H 1S -0.23259 -0.09820 0.15577 0.01649 0.20820 28 13 H 1S -0.02909 0.24705 0.01024 -0.29076 -0.23057 29 14 C 1S 0.06607 -0.01051 0.04028 0.03225 0.00502 30 1PX 0.09548 -0.15594 -0.00825 0.27639 -0.36240 31 1PY 0.39106 0.03136 0.28862 -0.04187 0.00616 32 1PZ -0.08610 -0.31732 -0.03408 -0.39001 -0.24469 33 15 H 1S -0.23245 0.09856 -0.15575 0.01626 0.20814 34 16 H 1S -0.02944 -0.24707 -0.01016 -0.29074 -0.23055 16 17 18 19 20 O O V V V Eigenvalues -- -0.40129 -0.34560 0.05574 0.15171 0.15377 1 1 C 1S 0.00562 0.00023 -0.00089 -0.09780 -0.01321 2 1PX -0.02664 -0.03993 0.04914 0.10119 0.11266 3 1PY -0.33269 0.00744 0.00028 0.27050 0.02602 4 1PZ 0.03178 0.62642 -0.68991 0.03738 -0.00044 5 2 H 1S -0.24168 0.00384 -0.00201 -0.15885 0.07869 6 3 C 1S 0.00211 -0.00037 -0.00800 -0.01870 0.11412 7 1PX 0.00707 0.01553 -0.00963 -0.01697 0.23295 8 1PY 0.38141 -0.00592 0.01536 0.47167 -0.17658 9 1PZ 0.03457 -0.21400 0.01013 -0.06428 0.06433 10 4 H 1S -0.06521 0.18922 -0.11216 0.00750 0.03366 11 5 H 1S 0.04344 -0.13315 0.08196 -0.01081 0.13890 12 6 C 1S -0.00210 0.00038 -0.00799 -0.01865 -0.11421 13 1PX 0.00722 0.01548 0.00962 0.01673 0.23307 14 1PY -0.38138 0.00596 0.01535 0.47160 0.17697 15 1PZ 0.03440 -0.21402 -0.01015 0.06424 0.06434 16 7 H 1S -0.04334 0.13321 0.08201 -0.01070 -0.13890 17 8 H 1S 0.06508 -0.18921 -0.11215 0.00750 -0.03375 18 9 C 1S -0.00561 -0.00023 -0.00089 -0.09782 0.01321 19 1PX -0.02673 -0.03990 -0.04914 -0.10131 0.11265 20 1PY 0.33264 -0.00762 0.00008 0.27051 -0.02590 21 1PZ 0.03186 0.62642 0.68991 -0.03729 -0.00042 22 10 H 1S 0.24167 -0.00383 -0.00201 -0.15882 -0.07879 23 11 C 1S 0.01656 0.00367 0.02054 0.11121 -0.05651 24 1PX 0.00494 0.04034 0.01798 0.13091 0.54883 25 1PY 0.33760 0.03785 0.03030 0.30819 0.19287 26 1PZ -0.04179 0.04006 0.01116 0.08396 -0.09602 27 12 H 1S -0.24246 -0.00104 0.00176 0.14613 -0.07991 28 13 H 1S 0.03854 -0.04046 -0.00443 0.00867 -0.00171 29 14 C 1S -0.01654 -0.00371 0.02057 0.11110 0.05664 30 1PX 0.00515 0.04035 -0.01803 -0.13141 0.54874 31 1PY -0.33764 -0.03792 0.03035 0.30821 -0.19247 32 1PZ -0.04201 0.04005 -0.01119 -0.08390 -0.09605 33 15 H 1S 0.24252 0.00109 0.00174 0.14609 0.08002 34 16 H 1S -0.03879 0.04043 -0.00443 0.00861 0.00171 21 22 23 24 25 V V V V V Eigenvalues -- 0.16945 0.17365 0.18256 0.20905 0.21340 1 1 C 1S -0.17032 0.16449 -0.10556 -0.05473 0.03602 2 1PX 0.17950 -0.12862 0.29052 -0.17641 -0.01792 3 1PY 0.22477 -0.28737 0.15667 0.03094 -0.01949 4 1PZ 0.02124 0.02394 0.00929 -0.03859 -0.08698 5 2 H 1S 0.05046 0.05804 0.13514 -0.07803 -0.02224 6 3 C 1S -0.01153 -0.25470 0.14201 -0.01929 -0.01416 7 1PX 0.04331 -0.40703 0.26191 -0.17431 -0.15941 8 1PY 0.43483 -0.04395 0.12538 0.04996 0.01454 9 1PZ -0.08181 -0.14272 0.14938 0.26741 0.38589 10 4 H 1S -0.00864 -0.10254 0.16312 0.22848 0.33466 11 5 H 1S 0.07350 -0.06489 -0.00762 -0.29002 -0.34335 12 6 C 1S 0.01147 -0.25468 -0.14201 0.01931 -0.01419 13 1PX 0.04352 0.40703 0.26201 -0.17426 0.15911 14 1PY -0.43476 -0.04377 -0.12538 -0.05001 0.01453 15 1PZ -0.08176 0.14251 0.14925 0.26786 -0.38568 16 7 H 1S -0.07353 -0.06484 0.00764 0.29030 -0.34306 17 8 H 1S 0.00859 -0.10251 -0.16311 -0.22881 0.33443 18 9 C 1S 0.17034 0.16446 0.10558 0.05478 0.03620 19 1PX 0.17958 0.12861 0.29058 -0.17636 0.01759 20 1PY -0.22476 -0.28727 -0.15664 -0.03091 -0.01963 21 1PZ 0.02112 -0.02400 0.00928 -0.03869 0.08693 22 10 H 1S -0.05046 0.05807 -0.13513 0.07792 -0.02211 23 11 C 1S -0.20438 0.12863 0.19090 -0.10851 0.02817 24 1PX 0.07824 0.12091 -0.18685 0.21442 -0.07794 25 1PY -0.25399 0.23929 0.08554 -0.21048 0.07325 26 1PZ -0.23639 0.11067 0.29498 0.10279 -0.15190 27 12 H 1S -0.03367 0.01099 -0.09415 -0.23187 0.12309 28 13 H 1S -0.11203 0.03991 0.18308 0.22327 -0.18724 29 14 C 1S 0.20444 0.12853 -0.19090 0.10855 0.02829 30 1PX 0.07815 -0.12120 -0.18681 0.21421 0.07816 31 1PY 0.25404 0.23921 -0.08555 0.21042 0.07345 32 1PZ -0.23649 -0.11066 0.29503 0.10246 0.15197 33 15 H 1S 0.03370 0.01093 0.09412 0.23157 0.12327 34 16 H 1S 0.11201 0.03993 -0.18311 -0.22300 -0.18746 26 27 28 29 30 V V V V V Eigenvalues -- 0.21869 0.22411 0.22837 0.23395 0.23762 1 1 C 1S -0.14898 -0.04740 0.43910 -0.23770 0.07809 2 1PX 0.10279 0.01375 0.26849 0.19609 0.32221 3 1PY -0.15989 0.02587 0.01154 -0.16081 -0.32296 4 1PZ 0.02448 -0.02538 0.01021 -0.01097 0.01669 5 2 H 1S 0.28709 0.02385 -0.21003 0.36657 0.32587 6 3 C 1S -0.12634 0.04591 -0.28330 -0.06859 0.03458 7 1PX 0.11453 -0.02572 0.01731 0.02597 -0.19945 8 1PY -0.02091 0.04422 -0.01988 0.15819 -0.03646 9 1PZ -0.08100 0.31886 0.08084 0.14714 0.01524 10 4 H 1S 0.03795 0.25073 0.25765 0.18215 -0.06359 11 5 H 1S 0.21510 -0.23367 0.16113 -0.03302 -0.16140 12 6 C 1S -0.12631 -0.04606 0.28334 -0.06858 -0.03456 13 1PX -0.11453 -0.02573 0.01741 -0.02590 -0.19939 14 1PY -0.02091 -0.04427 0.01986 0.15813 0.03655 15 1PZ 0.08080 0.31903 0.08080 -0.14707 0.01512 16 7 H 1S 0.21496 0.23398 -0.16121 -0.03313 0.16122 17 8 H 1S 0.03819 -0.25072 -0.25767 0.18205 0.06375 18 9 C 1S -0.14898 0.04727 -0.43908 -0.23771 -0.07835 19 1PX -0.10288 0.01367 0.26850 -0.19624 0.32190 20 1PY -0.15992 -0.02602 -0.01149 -0.16121 0.32287 21 1PZ -0.02451 -0.02543 0.01022 0.01092 0.01679 22 10 H 1S 0.28717 -0.02360 0.21002 0.36691 -0.32547 23 11 C 1S -0.12868 0.01835 -0.05141 0.03211 0.14532 24 1PX -0.14939 -0.07371 -0.01646 0.13684 0.04002 25 1PY 0.21182 0.23754 -0.08456 -0.07572 -0.14674 26 1PZ -0.18849 -0.25285 -0.02699 0.23811 -0.06354 27 12 H 1S 0.37402 0.27164 -0.00187 -0.19437 -0.19180 28 13 H 1S -0.12390 -0.26848 0.01026 0.19537 -0.14799 29 14 C 1S -0.12861 -0.01851 0.05142 0.03223 -0.14527 30 1PX 0.14951 -0.07345 -0.01642 -0.13684 0.03991 31 1PY 0.21226 -0.23737 0.08459 -0.07601 0.14668 32 1PZ 0.18878 -0.25252 -0.02691 -0.23810 -0.06369 33 15 H 1S 0.37443 -0.27118 0.00195 -0.19459 0.19168 34 16 H 1S -0.12434 0.26831 -0.01036 0.19529 0.14805 31 32 33 34 V V V V Eigenvalues -- 0.23942 0.24170 0.24414 0.24682 1 1 C 1S -0.14767 0.06205 0.04993 0.23643 2 1PX 0.14461 -0.09693 -0.04291 0.23021 3 1PY -0.02921 0.23141 0.03671 0.20100 4 1PZ 0.02341 -0.01039 -0.02338 0.01844 5 2 H 1S 0.18914 -0.24423 -0.07383 -0.18785 6 3 C 1S 0.37880 0.10746 0.07025 0.30942 7 1PX -0.18805 0.06597 -0.03340 -0.17657 8 1PY 0.04354 -0.05301 -0.08488 0.02553 9 1PZ -0.09202 0.01182 0.09182 -0.05258 10 4 H 1S -0.34379 -0.04465 -0.00534 -0.25736 11 5 H 1S -0.30975 -0.03053 -0.10590 -0.25770 12 6 C 1S 0.37874 -0.10768 0.07016 -0.30937 13 1PX 0.18818 0.06582 0.03338 -0.17655 14 1PY 0.04363 0.05303 -0.08488 -0.02559 15 1PZ 0.09198 0.01179 -0.09184 -0.05247 16 7 H 1S -0.30974 0.03076 -0.10584 0.25765 17 8 H 1S -0.34382 0.04484 -0.00528 0.25730 18 9 C 1S -0.14759 -0.06197 0.04985 -0.23642 19 1PX -0.14483 -0.09679 0.04298 0.23027 20 1PY -0.02943 -0.23140 0.03663 -0.20093 21 1PZ -0.02343 -0.01044 0.02339 0.01837 22 10 H 1S 0.18931 0.24411 -0.07375 0.18783 23 11 C 1S -0.00619 0.38474 -0.36154 -0.11612 24 1PX -0.05955 0.00732 -0.12245 0.05377 25 1PY -0.01821 -0.10893 0.09231 0.10917 26 1PZ -0.08642 -0.07681 0.25045 0.03895 27 12 H 1S 0.04487 -0.29744 0.25475 0.10300 28 13 H 1S -0.05738 -0.31220 0.41650 0.10823 29 14 C 1S -0.00640 -0.38465 -0.36163 0.11619 30 1PX 0.05954 0.00724 0.12245 0.05379 31 1PY -0.01815 0.10888 0.09228 -0.10916 32 1PZ 0.08641 -0.07681 -0.25049 0.03908 33 15 H 1S 0.04501 0.29735 0.25483 -0.10304 34 16 H 1S -0.05724 0.31212 0.41657 -0.10834 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10973 2 1PX -0.04117 0.99959 3 1PY 0.04518 -0.03500 1.02897 4 1PZ -0.00065 0.00119 -0.00288 1.01836 5 2 H 1S 0.56867 -0.41796 0.68295 -0.03000 0.86797 6 3 C 1S 0.23080 -0.21606 -0.37399 -0.01544 -0.02031 7 1PX 0.28226 -0.15593 -0.38484 -0.02513 -0.01853 8 1PY 0.39324 -0.34599 -0.46668 -0.02622 -0.02249 9 1PZ 0.03096 -0.03051 -0.04570 0.14615 -0.00532 10 4 H 1S -0.00015 0.00176 0.00215 -0.04106 0.00900 11 5 H 1S -0.00584 -0.00458 0.00487 0.02943 -0.00880 12 6 C 1S 0.00064 -0.00822 0.00950 -0.00393 0.04600 13 1PX 0.00968 0.02026 0.00431 0.01091 -0.05110 14 1PY -0.00126 -0.02485 0.01302 0.00428 0.06768 15 1PZ -0.00111 0.00461 -0.00014 -0.07086 -0.00574 16 7 H 1S 0.02908 0.03369 0.00073 0.08186 -0.00800 17 8 H 1S 0.01570 0.02783 0.00027 -0.10742 -0.00384 18 9 C 1S 0.32665 0.50996 -0.02046 0.03228 -0.01954 19 1PX -0.50995 -0.59496 0.00833 -0.10639 0.01719 20 1PY -0.02058 -0.00849 0.13179 -0.00161 0.00672 21 1PZ -0.03228 -0.10639 0.00135 0.96762 0.00172 22 10 H 1S -0.01954 -0.01720 0.00672 -0.00171 -0.01712 23 11 C 1S -0.02270 -0.00740 0.01464 0.01527 0.00915 24 1PX 0.00671 -0.02199 -0.01604 0.01366 -0.00195 25 1PY -0.01596 -0.01602 0.00094 0.01871 0.00383 26 1PZ -0.01129 -0.00228 0.01015 0.00682 0.00498 27 12 H 1S 0.00967 0.00075 -0.00545 -0.00490 0.00894 28 13 H 1S 0.00057 0.00332 -0.00145 -0.00952 -0.00045 29 14 C 1S -0.00005 -0.00431 0.00578 0.00311 0.03287 30 1PX -0.00662 0.01039 -0.01065 0.00757 -0.03022 31 1PY -0.00628 0.01222 0.01734 0.00776 0.05193 32 1PZ -0.00628 0.00396 -0.00013 -0.00845 -0.01597 33 15 H 1S 0.03628 -0.02945 -0.04842 0.00415 -0.01101 34 16 H 1S -0.00162 0.00380 0.00192 -0.00794 0.00235 6 7 8 9 10 6 3 C 1S 1.08176 7 1PX -0.04522 1.05375 8 1PY -0.00930 -0.00679 0.98994 9 1PZ -0.01069 -0.02104 0.01997 1.13075 10 4 H 1S 0.50234 -0.25359 -0.10188 -0.79636 0.86093 11 5 H 1S 0.50840 -0.66936 0.08163 0.50348 0.02183 12 6 C 1S -0.01992 -0.02067 -0.00823 -0.00414 0.00073 13 1PX 0.02068 0.02055 0.00837 0.00451 -0.00044 14 1PY -0.00822 -0.00835 -0.02739 0.00057 0.00324 15 1PZ 0.00413 0.00450 -0.00057 0.00469 -0.00865 16 7 H 1S 0.00648 0.00512 -0.00095 -0.00317 0.01107 17 8 H 1S 0.00073 0.00044 0.00324 0.00864 -0.01257 18 9 C 1S 0.00064 -0.00968 -0.00127 0.00112 0.01568 19 1PX 0.00822 0.02025 0.02485 0.00461 -0.02781 20 1PY 0.00950 -0.00432 0.01303 0.00016 0.00023 21 1PZ 0.00394 0.01092 -0.00427 -0.07085 0.10743 22 10 H 1S 0.04600 0.05108 0.06770 0.00576 -0.00384 23 11 C 1S -0.00373 -0.00568 0.00299 0.00952 -0.00163 24 1PX 0.00562 0.01581 -0.01826 -0.00455 0.00451 25 1PY -0.00607 0.00742 0.01371 -0.01157 0.00536 26 1PZ 0.01209 -0.00724 -0.00463 0.00092 0.00141 27 12 H 1S 0.03533 0.03328 -0.05110 0.01383 0.00233 28 13 H 1S -0.00902 -0.00387 0.01296 -0.00689 0.01039 29 14 C 1S 0.20018 0.24389 -0.34577 0.11801 0.00229 30 1PX -0.21032 -0.13426 0.33479 -0.12130 0.00767 31 1PY 0.36587 0.36015 -0.45893 0.18559 -0.00110 32 1PZ -0.12932 -0.12692 0.19253 0.00710 0.00845 33 15 H 1S -0.01011 -0.01047 0.00311 -0.00170 -0.01438 34 16 H 1S 0.00030 -0.00097 0.00636 -0.00802 0.06111 11 12 13 14 15 11 5 H 1S 0.86747 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0.00462 0.00092 33 15 H 1S 0.00500 0.03533 -0.03327 -0.05111 -0.01382 34 16 H 1S -0.01282 -0.00902 0.00387 0.01296 0.00689 16 17 18 19 20 16 7 H 1S 0.86746 17 8 H 1S 0.02183 0.86094 18 9 C 1S -0.00584 -0.00015 1.10973 19 1PX 0.00458 -0.00176 0.04115 0.99957 20 1PY 0.00488 0.00214 0.04519 0.03500 1.02899 21 1PZ -0.02945 0.04106 0.00067 0.00120 0.00288 22 10 H 1S -0.00879 0.00898 0.56867 0.41778 0.68306 23 11 C 1S -0.00941 0.00228 -0.00004 0.00431 0.00578 24 1PX 0.00299 -0.00767 0.00662 0.01039 0.01065 25 1PY -0.00845 -0.00111 -0.00628 -0.01222 0.01735 26 1PZ -0.00448 -0.00845 0.00627 0.00396 0.00013 27 12 H 1S 0.00502 -0.01439 0.03627 0.02946 -0.04841 28 13 H 1S -0.01283 0.06110 -0.00161 -0.00379 0.00190 29 14 C 1S 0.03355 -0.00162 -0.02270 0.00739 0.01465 30 1PX 0.05798 -0.00449 -0.00672 -0.02201 0.01604 31 1PY -0.00132 0.00536 -0.01596 0.01601 0.00095 32 1PZ -0.01730 -0.00143 0.01130 -0.00228 -0.01016 33 15 H 1S -0.01137 0.00232 0.00967 -0.00075 -0.00545 34 16 H 1S 0.00579 0.01039 0.00057 -0.00332 -0.00145 21 22 23 24 25 21 1PZ 1.01836 22 10 H 1S 0.03018 0.86797 23 11 C 1S -0.00311 0.03288 1.08549 24 1PX 0.00757 0.03021 0.01503 1.00758 25 1PY -0.00773 0.05195 -0.03553 -0.03968 1.03961 26 1PZ -0.00845 0.01595 -0.02749 0.02915 -0.03517 27 12 H 1S -0.00418 -0.01101 0.51238 0.41673 -0.68747 28 13 H 1S 0.00795 0.00235 0.50641 -0.07865 0.00697 29 14 C 1S -0.01530 0.00915 0.20061 -0.40139 0.01656 30 1PX 0.01369 0.00195 0.40139 -0.60095 0.00795 31 1PY -0.01875 0.00383 0.01660 -0.00801 0.08800 32 1PZ 0.00684 -0.00498 -0.18189 0.31598 -0.00252 33 15 H 1S 0.00491 0.00894 -0.00980 0.00538 -0.00663 34 16 H 1S 0.00953 -0.00045 0.00274 0.00587 0.00614 26 27 28 29 30 26 1PZ 1.11258 27 12 H 1S 0.25523 0.87796 28 13 H 1S -0.84298 0.01558 0.86756 29 14 C 1S 0.18189 -0.00980 0.00274 1.08549 30 1PX 0.31598 -0.00538 -0.00588 -0.01502 1.00755 31 1PY 0.00254 -0.00662 0.00615 -0.03553 0.03967 32 1PZ -0.06749 0.00639 0.00808 0.02751 0.02913 33 15 H 1S -0.00639 -0.00375 -0.00651 0.51238 -0.41657 34 16 H 1S -0.00808 -0.00651 0.06391 0.50641 0.07864 31 32 33 34 31 1PY 1.03965 32 1PZ 0.03520 1.11257 33 15 H 1S -0.68765 -0.25501 0.87796 34 16 H 1S 0.00725 0.84298 0.01558 0.86755 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10973 2 1PX 0.00000 0.99959 3 1PY 0.00000 0.00000 1.02897 4 1PZ 0.00000 0.00000 0.00000 1.01836 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.86797 6 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 C 1S 0.00000 0.00000 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0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.86746 17 8 H 1S 0.00000 0.86094 18 9 C 1S 0.00000 0.00000 1.10973 19 1PX 0.00000 0.00000 0.00000 0.99957 20 1PY 0.00000 0.00000 0.00000 0.00000 1.02899 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 1PZ 1.01836 22 10 H 1S 0.00000 0.86797 23 11 C 1S 0.00000 0.00000 1.08549 24 1PX 0.00000 0.00000 0.00000 1.00758 25 1PY 0.00000 0.00000 0.00000 0.00000 1.03961 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.11258 27 12 H 1S 0.00000 0.87796 28 13 H 1S 0.00000 0.00000 0.86756 29 14 C 1S 0.00000 0.00000 0.00000 1.08549 30 1PX 0.00000 0.00000 0.00000 0.00000 1.00755 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PY 1.03965 32 1PZ 0.00000 1.11257 33 15 H 1S 0.00000 0.00000 0.87796 34 16 H 1S 0.00000 0.00000 0.00000 0.86755 Gross orbital populations: 1 1 1 C 1S 1.10973 2 1PX 0.99959 3 1PY 1.02897 4 1PZ 1.01836 5 2 H 1S 0.86797 6 3 C 1S 1.08176 7 1PX 1.05375 8 1PY 0.98994 9 1PZ 1.13075 10 4 H 1S 0.86093 11 5 H 1S 0.86747 12 6 C 1S 1.08177 13 1PX 1.05373 14 1PY 0.98993 15 1PZ 1.13077 16 7 H 1S 0.86746 17 8 H 1S 0.86094 18 9 C 1S 1.10973 19 1PX 0.99957 20 1PY 1.02899 21 1PZ 1.01836 22 10 H 1S 0.86797 23 11 C 1S 1.08549 24 1PX 1.00758 25 1PY 1.03961 26 1PZ 1.11258 27 12 H 1S 0.87796 28 13 H 1S 0.86756 29 14 C 1S 1.08549 30 1PX 1.00755 31 1PY 1.03965 32 1PZ 1.11257 33 15 H 1S 0.87796 34 16 H 1S 0.86755 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.156645 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.867973 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.256196 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.860935 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.867468 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.256195 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.867463 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.860941 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.156643 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.867974 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.245267 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.877963 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.867558 0.000000 0.000000 0.000000 14 C 0.000000 4.245263 0.000000 0.000000 15 H 0.000000 0.000000 0.877964 0.000000 16 H 0.000000 0.000000 0.000000 0.867551 Mulliken charges: 1 1 C -0.156645 2 H 0.132027 3 C -0.256196 4 H 0.139065 5 H 0.132532 6 C -0.256195 7 H 0.132537 8 H 0.139059 9 C -0.156643 10 H 0.132026 11 C -0.245267 12 H 0.122037 13 H 0.132442 14 C -0.245263 15 H 0.122036 16 H 0.132449 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.024618 3 C 0.015400 6 C 0.015401 9 C -0.024617 11 C 0.009212 14 C 0.009221 APT charges: 1 1 C -0.129129 2 H 0.139662 3 C -0.292131 4 H 0.132876 5 H 0.134519 6 C -0.292148 7 H 0.134524 8 H 0.132876 9 C -0.129109 10 H 0.139656 11 C -0.217290 12 H 0.113934 13 H 0.117540 14 C -0.217288 15 H 0.113933 16 H 0.117547 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.010533 3 C -0.024736 6 C -0.024749 9 C 0.010548 11 C 0.014184 14 C 0.014192 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= -0.3718 Z= -0.0001 Tot= 0.3718 N-N= 1.464420650671D+02 E-N=-2.509590250887D+02 KE=-2.116774877877D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.074193 -1.102630 2 O -0.949924 -0.977656 3 O -0.943723 -0.961581 4 O -0.789547 -0.800002 5 O -0.765559 -0.783393 6 O -0.643682 -0.666770 7 O -0.613942 -0.609345 8 O -0.552643 -0.577847 9 O -0.528770 -0.535125 10 O -0.508129 -0.473788 11 O -0.486566 -0.479525 12 O -0.478257 -0.493958 13 O -0.472669 -0.473757 14 O -0.418433 -0.440380 15 O -0.411935 -0.427110 16 O -0.401293 -0.410097 17 O -0.345598 -0.370908 18 V 0.055738 -0.251853 19 V 0.151706 -0.185181 20 V 0.153765 -0.180233 21 V 0.169452 -0.180537 22 V 0.173649 -0.189193 23 V 0.182563 -0.194474 24 V 0.209047 -0.223863 25 V 0.213399 -0.229218 26 V 0.218692 -0.234945 27 V 0.224115 -0.217973 28 V 0.228369 -0.225514 29 V 0.233952 -0.211887 30 V 0.237615 -0.187455 31 V 0.239423 -0.235694 32 V 0.241699 -0.235140 33 V 0.244136 -0.229699 34 V 0.246818 -0.202485 Total kinetic energy from orbitals=-2.116774877877D+01 Exact polarizability: 59.567 0.003 39.689 2.193 0.001 28.853 Approx polarizability: 42.263 0.002 26.399 1.782 0.001 20.191 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 --- -2.4382 -2.2766 -2.0420 0.0127 0.0209 0.1974 Low frequencies --- 119.3681 243.6553 343.3387 Diagonal vibrational polarizability: 3.6266955 1.9679605 6.5524723 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 119.3681 243.6553 343.3387 Red. masses -- 1.7421 1.7374 1.8423 Frc consts -- 0.0146 0.0608 0.1280 IR Inten -- 0.8573 0.2429 0.0135 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.09 0.00 0.02 0.06 -0.01 0.02 0.18 2 1 0.03 0.00 -0.26 0.00 0.03 0.13 -0.05 0.01 0.43 3 6 -0.02 0.01 0.14 -0.01 0.04 0.05 0.05 -0.01 -0.04 4 1 -0.30 0.02 0.24 -0.12 0.15 0.08 0.35 0.07 -0.16 5 1 0.15 0.05 0.38 0.05 0.01 0.16 -0.13 -0.12 -0.29 6 6 -0.02 -0.01 0.14 0.01 0.04 -0.05 -0.05 -0.01 0.04 7 1 0.15 -0.05 0.38 -0.05 0.01 -0.16 0.13 -0.12 0.29 8 1 -0.30 -0.02 0.24 0.12 0.15 -0.08 -0.35 0.07 0.17 9 6 0.02 0.00 -0.09 0.00 0.02 -0.06 0.01 0.02 -0.18 10 1 0.03 0.00 -0.26 0.00 0.03 -0.13 0.05 0.01 -0.43 11 6 0.01 0.04 -0.06 0.06 -0.05 0.13 -0.01 -0.01 -0.02 12 1 0.01 0.00 -0.19 0.04 0.03 0.44 0.01 -0.01 -0.05 13 1 0.02 0.21 -0.06 0.25 -0.32 0.12 -0.01 0.03 -0.02 14 6 0.01 -0.04 -0.06 -0.06 -0.05 -0.13 0.01 -0.01 0.02 15 1 0.01 0.00 -0.19 -0.04 0.03 -0.44 -0.01 -0.01 0.05 16 1 0.02 -0.21 -0.06 -0.25 -0.32 -0.12 0.01 0.03 0.02 4 5 6 A A A Frequencies -- 469.4733 480.1030 672.2052 Red. masses -- 2.7738 4.2415 1.7010 Frc consts -- 0.3602 0.5760 0.4529 IR Inten -- 7.2734 0.2505 43.4791 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.10 -0.01 0.01 0.19 -0.08 0.09 -0.12 0.00 2 1 0.03 -0.14 -0.05 -0.12 0.09 -0.24 0.01 -0.14 0.31 3 6 0.05 -0.09 -0.01 0.27 0.00 0.04 -0.05 -0.05 -0.04 4 1 0.20 -0.09 -0.08 0.32 -0.07 0.03 -0.34 -0.01 0.08 5 1 -0.04 0.04 -0.17 0.24 0.02 0.01 0.11 0.07 0.20 6 6 0.05 0.09 -0.01 -0.27 0.00 -0.04 -0.05 0.05 -0.04 7 1 -0.04 -0.04 -0.17 -0.24 0.02 -0.01 0.11 -0.07 0.20 8 1 0.20 0.09 -0.08 -0.32 -0.07 -0.03 -0.34 0.01 0.08 9 6 0.11 0.10 -0.01 -0.01 0.19 0.08 0.09 0.12 0.00 10 1 0.03 0.14 -0.05 0.12 0.09 0.24 0.01 0.14 0.31 11 6 -0.14 0.16 0.06 -0.04 -0.17 -0.05 -0.03 -0.01 -0.03 12 1 -0.05 0.13 -0.22 0.13 -0.04 0.01 0.00 0.09 0.27 13 1 -0.31 0.38 0.05 -0.07 -0.29 -0.04 0.10 -0.28 -0.01 14 6 -0.14 -0.16 0.06 0.04 -0.17 0.05 -0.03 0.01 -0.03 15 1 -0.05 -0.13 -0.22 -0.13 -0.04 -0.01 0.00 -0.09 0.27 16 1 -0.31 -0.38 0.05 0.07 -0.29 0.04 0.10 0.28 -0.01 7 8 9 A A A Frequencies -- 763.9959 806.1875 918.5402 Red. masses -- 1.3112 1.3468 2.3139 Frc consts -- 0.4509 0.5157 1.1502 IR Inten -- 31.3017 6.5419 18.5085 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 0.07 0.00 0.03 0.02 -0.05 0.12 0.01 2 1 0.05 -0.07 -0.57 -0.05 0.01 0.24 -0.02 0.12 -0.04 3 6 -0.03 -0.02 0.03 0.04 -0.01 -0.09 0.12 -0.02 -0.01 4 1 0.13 0.11 -0.05 -0.33 0.10 0.06 -0.01 0.07 0.03 5 1 -0.13 -0.08 -0.11 0.25 -0.02 0.27 0.23 -0.03 0.17 6 6 -0.03 0.02 0.03 -0.04 -0.01 0.09 0.12 0.02 -0.01 7 1 -0.13 0.08 -0.11 -0.25 -0.03 -0.27 0.23 0.03 0.17 8 1 0.13 -0.11 -0.05 0.33 0.10 -0.06 -0.01 -0.06 0.03 9 6 0.03 0.05 0.07 0.00 0.03 -0.02 -0.05 -0.12 0.01 10 1 0.05 0.07 -0.57 0.05 0.01 -0.24 -0.02 -0.12 -0.04 11 6 -0.01 -0.01 -0.05 -0.01 -0.04 0.06 -0.09 0.13 -0.04 12 1 -0.03 0.04 0.17 0.01 -0.11 -0.25 -0.10 0.24 0.44 13 1 0.15 -0.16 -0.04 -0.05 0.29 0.03 0.17 -0.21 -0.02 14 6 -0.01 0.01 -0.05 0.01 -0.04 -0.05 -0.09 -0.13 -0.04 15 1 -0.03 -0.04 0.17 -0.01 -0.11 0.25 -0.10 -0.24 0.44 16 1 0.15 0.16 -0.04 0.05 0.29 -0.03 0.17 0.21 -0.02 10 11 12 A A A Frequencies -- 929.1960 942.4618 960.7318 Red. masses -- 1.6649 1.5033 1.9413 Frc consts -- 0.8469 0.7867 1.0557 IR Inten -- 5.9407 4.4363 0.6172 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 -0.06 0.02 -0.01 -0.08 0.00 0.05 -0.11 2 1 -0.05 -0.06 0.48 0.00 0.00 0.34 0.01 0.09 0.54 3 6 0.08 -0.03 -0.03 -0.03 0.00 0.11 -0.09 0.04 0.01 4 1 -0.05 -0.20 0.04 0.32 -0.10 -0.03 0.02 -0.12 -0.01 5 1 0.15 0.03 0.09 -0.22 0.03 -0.22 -0.15 0.23 -0.14 6 6 -0.08 -0.03 0.03 -0.03 0.00 0.11 0.09 0.04 -0.01 7 1 -0.15 0.03 -0.09 -0.22 -0.03 -0.22 0.15 0.23 0.14 8 1 0.05 -0.20 -0.04 0.32 0.10 -0.03 -0.02 -0.12 0.01 9 6 -0.01 -0.05 0.06 0.02 0.01 -0.08 0.00 0.05 0.11 10 1 0.05 -0.06 -0.48 0.00 0.00 0.34 -0.01 0.09 -0.54 11 6 -0.07 0.10 -0.03 -0.02 0.01 -0.05 0.07 -0.10 -0.05 12 1 -0.11 0.14 0.29 -0.13 -0.01 0.14 0.15 -0.05 -0.12 13 1 0.05 -0.20 -0.02 0.34 0.02 -0.06 -0.02 -0.07 -0.02 14 6 0.06 0.10 0.03 -0.02 -0.01 -0.05 -0.07 -0.10 0.05 15 1 0.11 0.14 -0.29 -0.13 0.01 0.14 -0.15 -0.05 0.12 16 1 -0.05 -0.20 0.02 0.34 -0.02 -0.06 0.02 -0.07 0.02 13 14 15 A A A Frequencies -- 995.0536 1027.9243 1071.7049 Red. masses -- 1.9161 2.1213 2.0041 Frc consts -- 1.1178 1.3206 1.3562 IR Inten -- 15.7941 9.1566 0.9084 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.08 0.00 -0.04 0.15 -0.03 -0.02 0.05 0.11 2 1 0.32 0.23 0.03 -0.24 0.01 0.03 -0.01 0.04 -0.21 3 6 -0.14 0.02 -0.02 -0.10 -0.10 0.01 -0.05 -0.01 -0.11 4 1 -0.04 0.03 -0.03 -0.05 -0.17 0.01 -0.29 -0.33 0.06 5 1 -0.15 0.01 -0.09 -0.13 -0.42 -0.02 0.09 0.30 0.07 6 6 -0.14 -0.02 -0.02 0.10 -0.10 -0.01 0.05 -0.01 0.11 7 1 -0.15 -0.01 -0.09 0.13 -0.42 0.02 -0.09 0.30 -0.07 8 1 -0.04 -0.03 -0.03 0.05 -0.17 -0.01 0.29 -0.33 -0.06 9 6 0.05 -0.08 0.00 0.04 0.15 0.03 0.02 0.05 -0.11 10 1 0.32 -0.23 0.03 0.24 0.01 -0.03 0.01 0.04 0.21 11 6 0.05 0.10 0.02 -0.06 0.01 0.03 0.02 -0.02 -0.12 12 1 0.41 0.30 0.05 -0.35 -0.17 0.09 0.01 0.04 0.13 13 1 -0.04 -0.05 0.02 0.03 -0.02 0.01 0.08 -0.28 -0.08 14 6 0.05 -0.10 0.02 0.06 0.01 -0.03 -0.02 -0.02 0.12 15 1 0.41 -0.30 0.05 0.36 -0.17 -0.09 -0.01 0.04 -0.13 16 1 -0.04 0.05 0.02 -0.03 -0.02 -0.01 -0.08 -0.28 0.08 16 17 18 A A A Frequencies -- 1108.9069 1122.2559 1156.1610 Red. masses -- 1.1195 1.2310 1.1447 Frc consts -- 0.8111 0.9135 0.9015 IR Inten -- 4.2310 1.7861 0.9651 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.05 -0.01 0.00 -0.01 0.03 0.03 -0.01 2 1 0.09 0.06 -0.11 0.14 0.10 0.01 0.23 0.14 0.02 3 6 -0.02 -0.01 -0.04 -0.04 0.03 -0.05 -0.03 -0.05 -0.03 4 1 -0.08 -0.46 0.05 -0.09 0.17 -0.04 -0.10 0.05 -0.01 5 1 0.03 0.35 -0.02 -0.02 -0.37 0.04 -0.01 -0.48 0.07 6 6 -0.02 0.01 -0.04 0.04 0.03 0.05 -0.03 0.05 -0.03 7 1 0.03 -0.35 -0.02 0.02 -0.37 -0.04 -0.01 0.48 0.07 8 1 -0.08 0.46 0.05 0.09 0.17 0.04 -0.10 -0.05 -0.01 9 6 0.00 -0.02 0.05 0.01 0.00 0.01 0.03 -0.03 -0.01 10 1 0.09 -0.06 -0.11 -0.14 0.10 -0.01 0.23 -0.14 0.02 11 6 0.01 0.01 0.00 -0.07 -0.02 -0.02 0.00 -0.01 0.03 12 1 -0.13 -0.07 0.01 0.32 0.22 0.03 -0.28 -0.16 0.02 13 1 0.26 0.18 -0.02 -0.27 -0.24 0.01 0.17 0.19 0.01 14 6 0.01 -0.01 0.00 0.07 -0.02 0.02 0.00 0.01 0.03 15 1 -0.13 0.07 0.01 -0.32 0.22 -0.03 -0.28 0.16 0.02 16 1 0.26 -0.18 -0.02 0.27 -0.24 -0.01 0.17 -0.19 0.01 19 20 21 A A A Frequencies -- 1168.7653 1184.4948 1193.3099 Red. masses -- 1.2398 1.4379 1.3886 Frc consts -- 0.9978 1.1886 1.1650 IR Inten -- 0.1104 1.4569 0.1894 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.01 0.00 0.00 -0.02 0.02 0.04 0.01 2 1 -0.34 -0.20 -0.03 -0.32 -0.20 0.00 0.17 0.11 0.01 3 6 0.01 -0.05 0.02 0.01 -0.03 -0.01 0.02 -0.07 0.05 4 1 -0.02 -0.26 0.04 -0.07 0.49 -0.04 0.04 -0.46 0.08 5 1 -0.03 0.01 -0.04 0.01 -0.16 0.04 -0.03 -0.17 -0.01 6 6 -0.01 -0.05 -0.02 -0.01 -0.03 0.01 0.02 0.07 0.05 7 1 0.03 0.01 0.04 -0.01 -0.16 -0.04 -0.03 0.17 -0.01 8 1 0.02 -0.26 -0.04 0.07 0.49 0.04 0.04 0.46 0.08 9 6 0.01 0.02 -0.01 0.00 0.00 0.02 0.02 -0.04 0.01 10 1 0.34 -0.20 0.03 0.32 -0.20 0.00 0.17 -0.11 0.01 11 6 0.05 0.04 0.05 0.08 0.01 -0.11 -0.03 -0.06 -0.06 12 1 0.42 0.23 -0.07 0.03 0.04 0.04 0.07 0.02 -0.04 13 1 -0.15 0.04 0.06 0.22 -0.04 -0.09 -0.36 -0.25 -0.02 14 6 -0.05 0.04 -0.05 -0.08 0.01 0.11 -0.03 0.06 -0.06 15 1 -0.42 0.23 0.07 -0.03 0.04 -0.04 0.07 -0.02 -0.04 16 1 0.15 0.04 -0.06 -0.22 -0.04 0.09 -0.36 0.25 -0.02 22 23 24 A A A Frequencies -- 1226.0094 1268.1828 1269.7454 Red. masses -- 1.0650 1.0977 1.1221 Frc consts -- 0.9432 1.0401 1.0659 IR Inten -- 0.9949 58.6889 0.0099 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 2 1 -0.23 -0.15 -0.01 0.03 0.01 0.00 -0.06 -0.03 0.00 3 6 -0.02 0.00 -0.01 -0.06 -0.01 -0.02 -0.07 0.00 -0.02 4 1 0.03 0.23 -0.06 0.45 -0.03 -0.18 0.45 -0.04 -0.18 5 1 0.01 0.31 -0.03 0.26 0.04 0.41 0.25 0.04 0.41 6 6 0.02 0.00 0.01 -0.06 0.01 -0.02 0.07 0.00 0.02 7 1 -0.01 0.31 0.03 0.26 -0.04 0.42 -0.25 0.04 -0.40 8 1 -0.03 0.23 0.06 0.46 0.03 -0.18 -0.45 -0.04 0.18 9 6 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 10 1 0.23 -0.15 0.01 0.03 -0.01 0.00 0.06 -0.03 0.00 11 6 -0.03 0.00 0.03 0.00 0.00 0.00 -0.01 0.00 0.00 12 1 -0.18 -0.10 0.02 -0.01 -0.03 -0.08 0.07 0.03 -0.07 13 1 -0.43 -0.20 0.06 0.01 -0.06 0.00 0.11 -0.03 0.00 14 6 0.03 0.00 -0.03 0.00 0.00 0.00 0.01 0.00 0.00 15 1 0.18 -0.10 -0.02 -0.01 0.03 -0.08 -0.07 0.03 0.07 16 1 0.43 -0.20 -0.06 0.01 0.06 0.00 -0.11 -0.03 0.00 25 26 27 A A A Frequencies -- 1283.5377 1289.0135 1293.2646 Red. masses -- 2.0726 1.1008 1.2395 Frc consts -- 2.0118 1.0777 1.2214 IR Inten -- 0.0419 19.3833 8.7646 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.00 0.00 0.01 0.00 -0.01 -0.02 0.00 2 1 0.38 0.26 0.03 0.02 0.02 0.00 0.01 0.00 0.00 3 6 0.03 -0.10 0.00 -0.01 -0.01 0.00 0.01 0.04 0.00 4 1 0.07 0.04 -0.04 0.07 -0.02 -0.02 -0.06 -0.10 0.04 5 1 0.10 -0.09 0.12 0.04 -0.02 0.07 -0.03 -0.10 -0.04 6 6 -0.03 -0.10 0.00 0.01 -0.01 0.00 0.01 -0.04 0.00 7 1 -0.10 -0.09 -0.12 -0.04 -0.02 -0.07 -0.03 0.10 -0.04 8 1 -0.07 0.04 0.04 -0.07 -0.02 0.02 -0.06 0.10 0.04 9 6 0.00 0.03 0.00 0.00 0.01 0.00 -0.01 0.02 0.00 10 1 -0.38 0.26 -0.03 -0.02 0.02 0.00 0.01 0.00 0.00 11 6 0.17 0.08 0.00 0.03 -0.04 -0.04 0.00 0.08 0.03 12 1 -0.09 -0.10 -0.11 -0.04 0.10 0.48 -0.11 -0.15 -0.41 13 1 -0.33 -0.25 0.05 -0.27 0.41 -0.01 0.17 -0.48 0.02 14 6 -0.17 0.08 0.00 -0.03 -0.04 0.04 0.00 -0.08 0.03 15 1 0.09 -0.10 0.11 0.04 0.10 -0.48 -0.11 0.15 -0.41 16 1 0.33 -0.24 -0.05 0.27 0.41 0.01 0.17 0.48 0.02 28 29 30 A A A Frequencies -- 1308.1796 1323.8308 1344.8435 Red. masses -- 1.8244 1.2996 1.7431 Frc consts -- 1.8395 1.3420 1.8574 IR Inten -- 11.6409 4.0073 25.1719 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 0.00 0.05 0.04 0.01 0.00 -0.05 0.00 2 1 0.05 0.06 0.01 -0.35 -0.22 -0.03 -0.21 -0.17 -0.02 3 6 0.02 -0.14 0.01 -0.01 0.07 -0.02 0.02 0.15 -0.02 4 1 -0.05 0.26 -0.02 0.00 -0.24 0.03 0.02 -0.31 0.03 5 1 0.01 0.21 -0.05 0.01 -0.32 0.06 0.03 -0.39 0.09 6 6 0.02 0.14 0.01 -0.01 -0.07 -0.02 -0.02 0.15 0.02 7 1 0.01 -0.21 -0.05 0.00 0.32 0.06 -0.03 -0.39 -0.09 8 1 -0.05 -0.26 -0.02 0.00 0.24 0.03 -0.02 -0.31 -0.03 9 6 0.01 -0.06 0.00 0.05 -0.04 0.01 0.00 -0.05 0.00 10 1 0.05 -0.06 0.01 -0.35 0.22 -0.03 0.21 -0.17 0.02 11 6 -0.08 -0.08 0.03 -0.05 -0.03 0.01 0.08 -0.01 -0.01 12 1 0.28 0.04 -0.35 0.27 0.15 -0.04 -0.24 -0.19 -0.06 13 1 0.37 -0.07 0.00 0.21 0.11 -0.01 -0.16 -0.12 0.02 14 6 -0.08 0.08 0.03 -0.05 0.03 0.01 -0.08 -0.01 0.01 15 1 0.28 -0.04 -0.35 0.27 -0.15 -0.04 0.24 -0.19 0.06 16 1 0.37 0.07 0.00 0.21 -0.11 -0.01 0.16 -0.12 -0.02 31 32 33 A A A Frequencies -- 1354.3541 1801.1172 2663.6880 Red. masses -- 2.0045 9.2582 1.0776 Frc consts -- 2.1663 17.6954 4.5049 IR Inten -- 1.0867 0.6451 1.3068 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.14 0.01 0.60 0.07 0.04 0.00 0.00 0.00 2 1 -0.45 -0.24 -0.03 0.10 -0.23 0.00 -0.01 0.01 0.00 3 6 -0.07 -0.09 0.00 -0.06 -0.03 0.00 -0.01 0.01 0.04 4 1 -0.03 0.07 -0.01 -0.04 -0.11 0.07 -0.15 -0.05 -0.38 5 1 -0.05 0.13 -0.05 -0.02 -0.19 -0.06 0.29 -0.03 -0.18 6 6 -0.07 0.09 0.00 0.06 -0.03 0.00 0.01 0.01 -0.04 7 1 -0.05 -0.13 -0.05 0.02 -0.19 0.06 -0.29 -0.03 0.18 8 1 -0.03 -0.07 -0.01 0.04 -0.11 -0.07 0.15 -0.05 0.38 9 6 0.09 -0.14 0.01 -0.60 0.07 -0.04 0.00 0.00 0.00 10 1 -0.45 0.24 -0.03 -0.10 -0.23 0.00 0.01 0.01 0.00 11 6 0.06 0.04 0.00 0.00 0.00 0.00 0.01 -0.02 0.03 12 1 -0.31 -0.18 0.00 0.03 0.02 0.01 -0.14 0.23 -0.06 13 1 -0.18 -0.11 0.01 0.01 0.00 0.00 -0.02 -0.02 -0.36 14 6 0.06 -0.04 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.03 15 1 -0.31 0.18 0.00 -0.03 0.02 -0.01 0.14 0.23 0.06 16 1 -0.18 0.11 0.01 -0.01 0.00 0.00 0.02 -0.02 0.36 34 35 36 A A A Frequencies -- 2665.6065 2678.0288 2686.5616 Red. masses -- 1.0803 1.0863 1.0897 Frc consts -- 4.5225 4.5901 4.6341 IR Inten -- 26.5137 10.3723 77.7263 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.01 -0.02 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 3 6 0.01 -0.01 -0.05 0.01 -0.01 -0.04 0.01 -0.01 -0.02 4 1 0.18 0.06 0.44 0.12 0.04 0.29 0.08 0.02 0.17 5 1 -0.35 0.03 0.22 -0.28 0.03 0.17 -0.21 0.02 0.13 6 6 0.01 0.01 -0.05 -0.01 -0.01 0.04 0.01 0.01 -0.02 7 1 -0.35 -0.03 0.22 0.28 0.03 -0.17 -0.21 -0.02 0.13 8 1 0.18 -0.06 0.44 -0.12 0.04 -0.29 0.08 -0.02 0.17 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 0.02 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 11 6 0.01 -0.01 0.02 0.01 -0.02 0.04 -0.02 0.03 -0.04 12 1 -0.10 0.17 -0.04 -0.18 0.30 -0.08 0.25 -0.42 0.11 13 1 -0.01 -0.01 -0.23 -0.02 -0.03 -0.39 0.02 0.03 0.39 14 6 0.01 0.01 0.02 -0.01 -0.02 -0.04 -0.02 -0.03 -0.04 15 1 -0.10 -0.17 -0.04 0.18 0.30 0.08 0.25 0.42 0.11 16 1 -0.01 0.01 -0.23 0.02 -0.03 0.39 0.02 -0.03 0.39 37 38 39 A A A Frequencies -- 2738.6497 2740.0886 2743.7292 Red. masses -- 1.0474 1.0490 1.0447 Frc consts -- 4.6286 4.6406 4.6335 IR Inten -- 57.5855 2.5232 25.3103 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 2 1 -0.04 0.06 0.00 -0.06 0.09 0.00 -0.01 0.02 0.00 3 6 -0.04 0.00 -0.01 -0.04 0.00 -0.01 0.00 0.00 0.00 4 1 0.15 0.06 0.44 0.15 0.06 0.45 -0.01 0.00 -0.04 5 1 0.41 -0.05 -0.30 0.41 -0.05 -0.30 0.00 0.00 0.00 6 6 -0.04 0.00 -0.01 0.04 0.00 0.01 0.00 0.00 0.00 7 1 0.41 0.05 -0.30 -0.41 -0.05 0.30 0.00 0.00 0.00 8 1 0.15 -0.06 0.44 -0.15 0.06 -0.44 0.01 0.00 0.04 9 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 10 1 -0.04 -0.06 0.00 0.06 0.09 0.00 0.01 0.02 0.00 11 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 -0.03 -0.02 12 1 0.05 -0.09 0.03 -0.02 0.04 -0.01 -0.27 0.44 -0.15 13 1 0.00 0.00 -0.04 0.00 0.00 -0.01 0.04 0.00 0.46 14 6 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.03 0.02 15 1 0.05 0.09 0.03 0.02 0.04 0.01 0.27 0.44 0.15 16 1 0.00 0.00 -0.04 0.00 0.00 0.01 -0.04 0.00 -0.46 40 41 42 A A A Frequencies -- 2745.7944 2747.7451 2759.5578 Red. masses -- 1.0665 1.0550 1.0771 Frc consts -- 4.7374 4.6930 4.8326 IR Inten -- 83.6450 25.4264 48.9075 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 0.00 0.01 -0.01 0.00 0.03 -0.05 0.00 2 1 -0.36 0.57 -0.03 -0.10 0.17 -0.01 -0.37 0.59 -0.03 3 6 0.00 0.00 0.00 0.01 -0.01 0.01 0.01 0.00 0.00 4 1 0.00 0.00 0.00 -0.04 -0.01 -0.10 -0.02 -0.01 -0.06 5 1 -0.04 0.00 0.03 -0.05 0.00 0.04 -0.08 0.01 0.05 6 6 0.00 0.00 0.00 0.01 0.01 0.01 -0.01 0.00 0.00 7 1 -0.04 0.00 0.03 -0.05 0.00 0.04 0.08 0.01 -0.05 8 1 0.00 0.00 0.00 -0.04 0.01 -0.10 0.02 -0.01 0.06 9 6 0.03 0.04 0.00 0.01 0.01 0.00 -0.03 -0.05 0.00 10 1 -0.36 -0.57 -0.03 -0.10 -0.17 -0.01 0.37 0.59 0.03 11 6 0.01 -0.01 -0.01 -0.02 0.02 0.03 0.00 0.00 0.00 12 1 -0.07 0.11 -0.04 0.21 -0.35 0.12 0.01 -0.02 0.01 13 1 0.01 0.00 0.16 -0.04 -0.01 -0.51 0.00 0.00 -0.02 14 6 0.01 0.01 -0.01 -0.02 -0.02 0.03 0.00 0.00 0.00 15 1 -0.07 -0.11 -0.04 0.21 0.35 0.12 -0.01 -0.02 -0.01 16 1 0.01 0.00 0.16 -0.04 0.01 -0.51 0.00 0.00 0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 383.07006 397.40004 709.18601 X 1.00000 0.00009 0.00247 Y -0.00009 1.00000 0.00000 Z -0.00247 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22610 0.21795 0.12213 Rotational constants (GHZ): 4.71126 4.54137 2.54481 Zero-point vibrational energy 356543.2 (Joules/Mol) 85.21586 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 171.74 350.57 493.99 675.47 690.76 (Kelvin) 967.15 1099.22 1159.92 1321.57 1336.90 1355.99 1382.28 1431.66 1478.95 1541.94 1595.47 1614.67 1663.46 1681.59 1704.22 1716.90 1763.95 1824.63 1826.88 1846.72 1854.60 1860.72 1882.18 1904.69 1934.93 1948.61 2591.40 3832.45 3835.21 3853.08 3865.36 3940.30 3942.37 3947.61 3950.58 3953.39 3970.38 Zero-point correction= 0.135800 (Hartree/Particle) Thermal correction to Energy= 0.141496 Thermal correction to Enthalpy= 0.142440 Thermal correction to Gibbs Free Energy= 0.106834 Sum of electronic and zero-point Energies= 0.129615 Sum of electronic and thermal Energies= 0.135311 Sum of electronic and thermal Enthalpies= 0.136255 Sum of electronic and thermal Free Energies= 0.100648 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.790 21.905 74.940 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.182 Vibrational 87.013 15.943 9.629 Vibration 1 0.609 1.933 3.111 Vibration 2 0.659 1.773 1.776 Vibration 3 0.722 1.589 1.197 Vibration 4 0.827 1.318 0.739 Vibration 5 0.836 1.294 0.710 Q Log10(Q) Ln(Q) Total Bot 0.724570D-49 -49.139919 -113.148846 Total V=0 0.210700D+14 13.323665 30.678873 Vib (Bot) 0.210768D-61 -61.676196 -142.014690 Vib (Bot) 1 0.171224D+01 0.233566 0.537805 Vib (Bot) 2 0.803398D+00 -0.095069 -0.218905 Vib (Bot) 3 0.539677D+00 -0.267866 -0.616785 Vib (Bot) 4 0.359443D+00 -0.444370 -1.023199 Vib (Bot) 5 0.348325D+00 -0.458015 -1.054620 Vib (V=0) 0.612898D+01 0.787388 1.813028 Vib (V=0) 1 0.228375D+01 0.358649 0.825821 Vib (V=0) 2 0.144628D+01 0.160253 0.368996 Vib (V=0) 3 0.123570D+01 0.091912 0.211636 Vib (V=0) 4 0.111579D+01 0.047583 0.109564 Vib (V=0) 5 0.110937D+01 0.045076 0.103791 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.117620D+06 5.070480 11.675211 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001590 0.000002469 -0.000003671 2 1 0.000000109 0.000000473 -0.000000339 3 6 -0.000003978 0.000000240 0.000002191 4 1 -0.000000382 -0.000000294 0.000002267 5 1 0.000000023 0.000000907 0.000001147 6 6 -0.000000920 -0.000002175 -0.000001969 7 1 -0.000000012 0.000000501 0.000000255 8 1 0.000001026 0.000000400 0.000000165 9 6 0.000004340 0.000003460 0.000001073 10 1 -0.000000763 -0.000001685 0.000000591 11 6 0.000004723 0.000000446 0.000007435 12 1 -0.000000553 0.000000424 -0.000000314 13 1 -0.000000109 -0.000000461 -0.000002551 14 6 -0.000003344 -0.000006017 -0.000005352 15 1 0.000001258 0.000000790 -0.000000787 16 1 0.000000173 0.000000524 -0.000000139 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007435 RMS 0.000002335 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000004192 RMS 0.000001080 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00116 0.00302 0.00700 0.01599 0.01692 Eigenvalues --- 0.02778 0.03063 0.03093 0.03286 0.03378 Eigenvalues --- 0.03419 0.03962 0.04497 0.05968 0.06623 Eigenvalues --- 0.06831 0.07625 0.07642 0.07832 0.09214 Eigenvalues --- 0.09507 0.10803 0.10837 0.14155 0.15160 Eigenvalues --- 0.15896 0.24479 0.24781 0.25343 0.25396 Eigenvalues --- 0.25457 0.25486 0.25958 0.27120 0.27345 Eigenvalues --- 0.27977 0.32127 0.36330 0.36528 0.38199 Eigenvalues --- 0.43746 0.71698 Angle between quadratic step and forces= 70.74 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00019869 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05698 0.00000 0.00000 0.00000 0.00000 2.05698 R2 2.83617 0.00000 0.00000 0.00000 0.00000 2.83618 R3 2.52649 0.00000 0.00000 0.00000 0.00000 2.52649 R4 2.09852 0.00000 0.00000 -0.00001 -0.00001 2.09851 R5 2.09357 0.00000 0.00000 0.00001 0.00001 2.09358 R6 2.90479 0.00000 0.00000 0.00001 0.00001 2.90481 R7 2.09358 0.00000 0.00000 0.00000 0.00000 2.09358 R8 2.09851 0.00000 0.00000 0.00000 0.00000 2.09851 R9 2.83618 0.00000 0.00000 0.00000 0.00000 2.83618 R10 2.90482 0.00000 0.00000 -0.00001 -0.00001 2.90481 R11 2.05699 0.00000 0.00000 -0.00001 -0.00001 2.05698 R12 2.08765 0.00000 0.00000 0.00000 0.00000 2.08765 R13 2.09201 0.00000 0.00000 0.00001 0.00001 2.09202 R14 2.90000 0.00000 0.00000 0.00000 0.00000 2.90000 R15 2.08765 0.00000 0.00000 0.00000 0.00000 2.08765 R16 2.09202 0.00000 0.00000 0.00000 0.00000 2.09202 A1 2.00584 0.00000 0.00000 -0.00002 -0.00002 2.00583 A2 2.12341 0.00000 0.00000 -0.00001 -0.00001 2.12340 A3 2.15381 0.00000 0.00000 0.00003 0.00003 2.15385 A4 1.89553 0.00000 0.00000 0.00000 0.00000 1.89553 A5 1.92058 0.00000 0.00000 -0.00004 -0.00004 1.92053 A6 1.96366 0.00000 0.00000 0.00007 0.00007 1.96373 A7 1.84901 0.00000 0.00000 0.00000 0.00000 1.84901 A8 1.91685 0.00000 0.00000 -0.00001 -0.00001 1.91684 A9 1.91462 0.00000 0.00000 -0.00002 -0.00002 1.91460 A10 1.84902 0.00000 0.00000 -0.00001 -0.00001 1.84901 A11 1.92053 0.00000 0.00000 0.00000 0.00000 1.92053 A12 1.91460 0.00000 0.00000 0.00000 0.00000 1.91460 A13 1.89552 0.00000 0.00000 0.00001 0.00001 1.89553 A14 1.91683 0.00000 0.00000 0.00002 0.00002 1.91684 A15 1.96375 0.00000 0.00000 -0.00002 -0.00002 1.96373 A16 2.15386 0.00000 0.00000 -0.00001 -0.00001 2.15385 A17 2.12339 0.00000 0.00000 0.00001 0.00001 2.12340 A18 2.00582 0.00000 0.00000 0.00001 0.00001 2.00583 A19 1.92147 0.00000 0.00000 0.00000 0.00000 1.92148 A20 1.91184 0.00000 0.00000 -0.00001 -0.00001 1.91183 A21 1.93518 0.00000 0.00000 0.00003 0.00003 1.93521 A22 1.85600 0.00000 0.00000 -0.00001 -0.00001 1.85599 A23 1.92466 0.00000 0.00000 -0.00001 -0.00001 1.92465 A24 1.91303 0.00000 0.00000 -0.00001 -0.00001 1.91302 A25 1.93514 0.00000 0.00000 0.00007 0.00007 1.93521 A26 1.92149 0.00000 0.00000 -0.00001 -0.00001 1.92148 A27 1.91186 0.00000 0.00000 -0.00002 -0.00002 1.91183 A28 1.92467 0.00000 0.00000 -0.00002 -0.00002 1.92465 A29 1.91304 0.00000 0.00000 -0.00002 -0.00002 1.91302 A30 1.85598 0.00000 0.00000 0.00001 0.00001 1.85599 D1 1.27807 0.00000 0.00000 -0.00038 -0.00038 1.27768 D2 -0.73862 0.00000 0.00000 -0.00036 -0.00036 -0.73898 D3 -2.87935 0.00000 0.00000 -0.00035 -0.00035 -2.87970 D4 -1.84746 0.00000 0.00000 -0.00042 -0.00042 -1.84788 D5 2.41904 0.00000 0.00000 -0.00039 -0.00039 2.41865 D6 0.27831 0.00000 0.00000 -0.00038 -0.00038 0.27793 D7 3.13293 0.00000 0.00000 0.00005 0.00005 3.13297 D8 0.00843 0.00000 0.00000 0.00003 0.00003 0.00846 D9 -0.02579 0.00000 0.00000 0.00009 0.00009 -0.02570 D10 3.13291 0.00000 0.00000 0.00007 0.00007 3.13297 D11 -0.77209 0.00000 0.00000 0.00041 0.00041 -0.77168 D12 -2.90672 0.00000 0.00000 0.00040 0.00040 -2.90631 D13 1.34146 0.00000 0.00000 0.00041 0.00041 1.34187 D14 1.34152 0.00000 0.00000 0.00045 0.00045 1.34198 D15 -0.79310 0.00000 0.00000 0.00045 0.00045 -0.79266 D16 -2.82811 0.00000 0.00000 0.00046 0.00046 -2.82766 D17 -2.91617 0.00000 0.00000 0.00044 0.00044 -2.91573 D18 1.23239 0.00000 0.00000 0.00043 0.00043 1.23282 D19 -0.80262 0.00000 0.00000 0.00044 0.00044 -0.80218 D20 2.41848 0.00000 0.00000 0.00017 0.00017 2.41865 D21 -0.73916 0.00000 0.00000 0.00018 0.00018 -0.73898 D22 -1.84803 0.00000 0.00000 0.00016 0.00016 -1.84788 D23 1.27751 0.00000 0.00000 0.00018 0.00018 1.27768 D24 0.27775 0.00000 0.00000 0.00017 0.00017 0.27793 D25 -2.87989 0.00000 0.00000 0.00019 0.00019 -2.87970 D26 1.23294 0.00000 0.00000 -0.00012 -0.00012 1.23282 D27 -0.80207 0.00000 0.00000 -0.00011 -0.00011 -0.80218 D28 -2.91562 0.00000 0.00000 -0.00011 -0.00011 -2.91573 D29 -0.79253 0.00000 0.00000 -0.00012 -0.00012 -0.79266 D30 -2.82754 0.00000 0.00000 -0.00011 -0.00011 -2.82766 D31 1.34209 0.00000 0.00000 -0.00011 -0.00011 1.34198 D32 -2.90618 0.00000 0.00000 -0.00013 -0.00013 -2.90631 D33 1.34199 0.00000 0.00000 -0.00012 -0.00012 1.34187 D34 -0.77155 0.00000 0.00000 -0.00012 -0.00012 -0.77168 D35 1.03543 0.00000 0.00000 -0.00017 -0.00017 1.03526 D36 -3.11498 0.00000 0.00000 -0.00015 -0.00015 -3.11513 D37 -1.07741 0.00000 0.00000 -0.00017 -0.00017 -1.07759 D38 -3.11498 0.00000 0.00000 -0.00015 -0.00015 -3.11513 D39 -0.98221 0.00000 0.00000 -0.00014 -0.00014 -0.98235 D40 1.05535 0.00000 0.00000 -0.00015 -0.00015 1.05520 D41 -1.07741 0.00000 0.00000 -0.00017 -0.00017 -1.07759 D42 1.05536 0.00000 0.00000 -0.00016 -0.00016 1.05520 D43 3.09292 0.00000 0.00000 -0.00018 -0.00018 3.09275 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000813 0.001800 YES RMS Displacement 0.000199 0.001200 YES Predicted change in Energy=-2.973725D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0885 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5008 -DE/DX = 0.0 ! ! R3 R(1,9) 1.337 -DE/DX = 0.0 ! ! R4 R(3,4) 1.1105 -DE/DX = 0.0 ! ! R5 R(3,5) 1.1079 -DE/DX = 0.0 ! ! R6 R(3,14) 1.5372 -DE/DX = 0.0 ! ! R7 R(6,7) 1.1079 -DE/DX = 0.0 ! ! R8 R(6,8) 1.1105 -DE/DX = 0.0 ! ! R9 R(6,9) 1.5008 -DE/DX = 0.0 ! ! R10 R(6,11) 1.5372 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0885 -DE/DX = 0.0 ! ! R12 R(11,12) 1.1047 -DE/DX = 0.0 ! ! R13 R(11,13) 1.107 -DE/DX = 0.0 ! ! R14 R(11,14) 1.5346 -DE/DX = 0.0 ! ! R15 R(14,15) 1.1047 -DE/DX = 0.0 ! ! R16 R(14,16) 1.107 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.9264 -DE/DX = 0.0 ! ! A2 A(2,1,9) 121.6626 -DE/DX = 0.0 ! ! A3 A(3,1,9) 123.4044 -DE/DX = 0.0 ! ! A4 A(1,3,4) 108.6057 -DE/DX = 0.0 ! ! A5 A(1,3,5) 110.0409 -DE/DX = 0.0 ! ! A6 A(1,3,14) 112.5097 -DE/DX = 0.0 ! ! A7 A(4,3,5) 105.9404 -DE/DX = 0.0 ! ! A8 A(4,3,14) 109.8274 -DE/DX = 0.0 ! ! A9 A(5,3,14) 109.6997 -DE/DX = 0.0 ! ! A10 A(7,6,8) 105.9409 -DE/DX = 0.0 ! ! A11 A(7,6,9) 110.0384 -DE/DX = 0.0 ! ! A12 A(7,6,11) 109.6983 -DE/DX = 0.0 ! ! A13 A(8,6,9) 108.6053 -DE/DX = 0.0 ! ! A14 A(8,6,11) 109.826 -DE/DX = 0.0 ! ! A15 A(9,6,11) 112.5146 -DE/DX = 0.0 ! ! A16 A(1,9,6) 123.4071 -DE/DX = 0.0 ! ! A17 A(1,9,10) 121.6615 -DE/DX = 0.0 ! ! A18 A(6,9,10) 114.9248 -DE/DX = 0.0 ! ! A19 A(6,11,12) 110.0922 -DE/DX = 0.0 ! ! A20 A(6,11,13) 109.5405 -DE/DX = 0.0 ! ! A21 A(6,11,14) 110.8775 -DE/DX = 0.0 ! ! A22 A(12,11,13) 106.3409 -DE/DX = 0.0 ! ! A23 A(12,11,14) 110.275 -DE/DX = 0.0 ! ! A24 A(13,11,14) 109.6086 -DE/DX = 0.0 ! ! A25 A(3,14,11) 110.8753 -DE/DX = 0.0 ! ! A26 A(3,14,15) 110.0933 -DE/DX = 0.0 ! ! A27 A(3,14,16) 109.5413 -DE/DX = 0.0 ! ! A28 A(11,14,15) 110.2756 -DE/DX = 0.0 ! ! A29 A(11,14,16) 109.6093 -DE/DX = 0.0 ! ! A30 A(15,14,16) 106.3401 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 73.2278 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -42.3199 -DE/DX = 0.0 ! ! D3 D(2,1,3,14) -164.9748 -DE/DX = 0.0 ! ! D4 D(9,1,3,4) -105.8515 -DE/DX = 0.0 ! ! D5 D(9,1,3,5) 138.6008 -DE/DX = 0.0 ! ! D6 D(9,1,3,14) 15.946 -DE/DX = 0.0 ! ! D7 D(2,1,9,6) 179.5034 -DE/DX = 0.0 ! ! D8 D(2,1,9,10) 0.4833 -DE/DX = 0.0 ! ! D9 D(3,1,9,6) -1.4776 -DE/DX = 0.0 ! ! D10 D(3,1,9,10) 179.5022 -DE/DX = 0.0 ! ! D11 D(1,3,14,11) -44.2375 -DE/DX = 0.0 ! ! D12 D(1,3,14,15) -166.5427 -DE/DX = 0.0 ! ! D13 D(1,3,14,16) 76.8598 -DE/DX = 0.0 ! ! D14 D(4,3,14,11) 76.8637 -DE/DX = 0.0 ! ! D15 D(4,3,14,15) -45.4415 -DE/DX = 0.0 ! ! D16 D(4,3,14,16) -162.039 -DE/DX = 0.0 ! ! D17 D(5,3,14,11) -167.084 -DE/DX = 0.0 ! ! D18 D(5,3,14,15) 70.6108 -DE/DX = 0.0 ! ! D19 D(5,3,14,16) -45.9867 -DE/DX = 0.0 ! ! D20 D(7,6,9,1) 138.5687 -DE/DX = 0.0 ! ! D21 D(7,6,9,10) -42.351 -DE/DX = 0.0 ! ! D22 D(8,6,9,1) -105.8846 -DE/DX = 0.0 ! ! D23 D(8,6,9,10) 73.1957 -DE/DX = 0.0 ! ! D24 D(11,6,9,1) 15.9141 -DE/DX = 0.0 ! ! D25 D(11,6,9,10) -165.0056 -DE/DX = 0.0 ! ! D26 D(7,6,11,12) 70.6423 -DE/DX = 0.0 ! ! D27 D(7,6,11,13) -45.9551 -DE/DX = 0.0 ! ! D28 D(7,6,11,14) -167.0525 -DE/DX = 0.0 ! ! D29 D(8,6,11,12) -45.4089 -DE/DX = 0.0 ! ! D30 D(8,6,11,13) -162.0064 -DE/DX = 0.0 ! ! D31 D(8,6,11,14) 76.8962 -DE/DX = 0.0 ! ! D32 D(9,6,11,12) -166.5119 -DE/DX = 0.0 ! ! D33 D(9,6,11,13) 76.8906 -DE/DX = 0.0 ! ! D34 D(9,6,11,14) -44.2068 -DE/DX = 0.0 ! ! D35 D(6,11,14,3) 59.3259 -DE/DX = 0.0 ! ! D36 D(6,11,14,15) -178.4751 -DE/DX = 0.0 ! ! D37 D(6,11,14,16) -61.7313 -DE/DX = 0.0 ! ! D38 D(12,11,14,3) -178.4754 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) -56.2765 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) 60.4674 -DE/DX = 0.0 ! ! D41 D(13,11,14,3) -61.7313 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) 60.4677 -DE/DX = 0.0 ! ! 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EINSTEIN Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 14 15:09:28 2017.