Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7540. 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 29-Nov-2016 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\hjk114\3rd Year Labs\TRANSITION TUTORIAL 2\ex 1-optbut adiene-gfprint.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen pm6 geom=connectivity integral=grid=ultrafine pop=full g fprint ---------------------------------------------------------------------- 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 1.50565 -0.51064 0.00053 C 0.7342 0.57929 -0.00068 C -0.73419 0.5793 0.00071 C -1.50567 -0.51065 -0.00056 H 1.12022 -1.52031 0.00282 H 2.58519 -0.46832 -0.0007 H 1.18493 1.57672 -0.00285 H -1.18492 1.57674 0.00285 H -1.12022 -1.52031 -0.00264 H -2.58519 -0.4683 0.00052 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3353 estimate D2E/DX2 ! ! R2 R(1,5) 1.0807 estimate D2E/DX2 ! ! R3 R(1,6) 1.0804 estimate D2E/DX2 ! ! R4 R(2,3) 1.4684 estimate D2E/DX2 ! ! R5 R(2,7) 1.0945 estimate D2E/DX2 ! ! R6 R(3,4) 1.3354 estimate D2E/DX2 ! ! R7 R(3,8) 1.0946 estimate D2E/DX2 ! ! R8 R(4,9) 1.0807 estimate D2E/DX2 ! ! R9 R(4,10) 1.0804 estimate D2E/DX2 ! ! A1 A(2,1,5) 123.8152 estimate D2E/DX2 ! ! A2 A(2,1,6) 123.0455 estimate D2E/DX2 ! ! A3 A(5,1,6) 113.1393 estimate D2E/DX2 ! ! A4 A(1,2,3) 125.291 estimate D2E/DX2 ! ! A5 A(1,2,7) 120.3912 estimate D2E/DX2 ! ! A6 A(3,2,7) 114.3178 estimate D2E/DX2 ! ! A7 A(2,3,4) 125.2911 estimate D2E/DX2 ! ! A8 A(2,3,8) 114.3179 estimate D2E/DX2 ! ! A9 A(4,3,8) 120.391 estimate D2E/DX2 ! ! A10 A(3,4,9) 123.8136 estimate D2E/DX2 ! ! A11 A(3,4,10) 123.0447 estimate D2E/DX2 ! ! A12 A(9,4,10) 113.1417 estimate D2E/DX2 ! ! D1 D(5,1,2,3) -0.0085 estimate D2E/DX2 ! ! D2 D(5,1,2,7) 179.9904 estimate D2E/DX2 ! ! D3 D(6,1,2,3) 179.9908 estimate D2E/DX2 ! ! D4 D(6,1,2,7) -0.0103 estimate D2E/DX2 ! ! D5 D(1,2,3,4) -0.2067 estimate D2E/DX2 ! ! D6 D(1,2,3,8) 179.7998 estimate D2E/DX2 ! ! D7 D(7,2,3,4) 179.7944 estimate D2E/DX2 ! ! D8 D(7,2,3,8) -0.1991 estimate D2E/DX2 ! ! D9 D(2,3,4,9) 0.0089 estimate D2E/DX2 ! ! D10 D(2,3,4,10) -179.9993 estimate D2E/DX2 ! ! D11 D(8,3,4,9) -179.998 estimate D2E/DX2 ! ! D12 D(8,3,4,10) -0.0062 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 43 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.505655 -0.510645 0.000533 2 6 0 0.734199 0.579291 -0.000676 3 6 0 -0.734188 0.579297 0.000707 4 6 0 -1.505667 -0.510647 -0.000563 5 1 0 1.120223 -1.520308 0.002820 6 1 0 2.585185 -0.468320 -0.000705 7 1 0 1.184932 1.576717 -0.002852 8 1 0 -1.184919 1.576738 0.002846 9 1 0 -1.120218 -1.520305 -0.002637 10 1 0 -2.585194 -0.468296 0.000521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335329 0.000000 3 C 2.490957 1.468387 0.000000 4 C 3.011322 2.490977 1.335351 0.000000 5 H 1.080732 2.134793 2.801283 2.813312 0.000000 6 H 1.080361 2.126885 3.480767 4.091071 1.803553 7 H 2.111860 1.094543 2.162840 3.405351 3.097706 8 H 3.405343 2.162852 1.094556 2.111888 3.860748 9 H 2.813295 2.801280 2.134797 1.080733 2.240448 10 H 4.091068 3.480777 2.126893 1.080358 3.851863 6 7 8 9 10 6 H 0.000000 7 H 2.478486 0.000000 8 H 4.289051 2.369858 0.000000 9 H 3.851842 3.860733 3.097724 0.000000 10 H 5.170379 4.289048 2.478495 1.803576 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.505655 -0.510645 -0.000533 2 6 0 -0.734199 0.579291 0.000676 3 6 0 0.734188 0.579297 -0.000707 4 6 0 1.505667 -0.510647 0.000563 5 1 0 -1.120223 -1.520308 -0.002820 6 1 0 -2.585185 -0.468320 0.000705 7 1 0 -1.184932 1.576717 0.002852 8 1 0 1.184919 1.576738 -0.002846 9 1 0 1.120218 -1.520305 0.002637 10 1 0 2.585194 -0.468296 -0.000521 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7022380 5.8645083 4.5699445 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.845274678294 -0.964978386473 -0.001006449241 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -1.387434641434 1.094700566823 0.001276566695 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 1.387413474026 1.094712790101 -0.001336395424 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 2.845298689414 -0.964983778857 0.001064066991 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 -2.116915042692 -2.872965227292 -0.005329764688 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 -4.885291883167 -0.884996972728 0.001332030157 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H7 Shell 7 S 6 bf 19 - 19 -2.239196511588 2.979563018071 0.005390330410 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 20 - 20 2.239172778568 2.979603169507 -0.005377952704 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 21 - 21 2.116905147656 -2.872960148888 0.004982319641 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 4.885308448953 -0.884950988237 -0.000983696938 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 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.7008162735 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= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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) = 0.469141800451E-01 A.U. after 12 cycles NFock= 11 Conv=0.35D-08 -V/T= 1.0036 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.03444 -0.94035 -0.80967 -0.67671 -0.62060 Alpha occ. eigenvalues -- -0.55081 -0.52089 -0.45604 -0.43939 -0.43740 Alpha occ. eigenvalues -- -0.35168 Alpha virt. eigenvalues -- 0.01103 0.07395 0.16135 0.18990 0.21343 Alpha virt. eigenvalues -- 0.21557 0.21592 0.23005 0.23271 0.23404 Alpha virt. eigenvalues -- 0.24474 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03444 -0.94035 -0.80967 -0.67671 -0.62060 1 1 C 1S 0.37192 -0.47542 0.36566 -0.23638 -0.05424 2 1PX 0.11230 -0.02028 -0.09065 0.13513 0.36363 3 1PY 0.10746 -0.10578 -0.14001 0.32950 -0.13846 4 1PZ 0.00011 -0.00014 -0.00009 0.00056 -0.00047 5 2 C 1S 0.50462 -0.32704 -0.29117 0.30670 0.01063 6 1PX 0.05708 0.22296 -0.22193 -0.16549 0.30699 7 1PY -0.09624 0.10780 -0.24414 0.13909 -0.30647 8 1PZ -0.00018 0.00006 -0.00007 0.00060 -0.00056 9 3 C 1S 0.50458 0.32709 -0.29116 -0.30671 0.01062 10 1PX -0.05711 0.22295 0.22193 -0.16546 -0.30700 11 1PY -0.09623 -0.10780 -0.24413 -0.13909 -0.30647 12 1PZ 0.00019 0.00007 0.00007 0.00059 0.00052 13 4 C 1S 0.37187 0.47546 0.36566 0.23639 -0.05423 14 1PX -0.11229 -0.02030 0.09064 0.13514 -0.36361 15 1PY 0.10744 0.10579 -0.14000 -0.32949 -0.13848 16 1PZ -0.00012 -0.00015 0.00009 0.00056 0.00042 17 5 H 1S 0.15108 -0.16813 0.23399 -0.26252 0.14126 18 6 H 1S 0.12403 -0.21219 0.21790 -0.19469 -0.26269 19 7 H 1S 0.17943 -0.14405 -0.20643 0.26397 -0.26157 20 8 H 1S 0.17941 0.14407 -0.20642 -0.26397 -0.26157 21 9 H 1S 0.15107 0.16815 0.23398 0.26251 0.14128 22 10 H 1S 0.12401 0.21221 0.21790 0.19470 -0.26269 6 7 8 9 10 O O O O O Eigenvalues -- -0.55081 -0.52089 -0.45604 -0.43939 -0.43740 1 1 C 1S -0.01538 0.04076 -0.03630 -0.00190 0.00043 2 1PX 0.11860 0.49599 0.11075 -0.32818 0.00164 3 1PY 0.44655 -0.03471 -0.39252 0.12054 0.00065 4 1PZ 0.00082 -0.00120 0.00112 0.00188 0.43717 5 2 C 1S 0.01051 0.04938 0.08354 0.05113 -0.00055 6 1PX -0.29689 0.01395 0.00459 0.42191 -0.00063 7 1PY -0.31283 -0.28820 0.35711 -0.14981 -0.00275 8 1PZ 0.00000 -0.00154 0.00345 0.00106 0.55578 9 3 C 1S 0.01051 -0.04938 -0.08353 0.05114 0.00024 10 1PX 0.29690 0.01391 0.00454 -0.42191 0.00171 11 1PY -0.31279 0.28823 -0.35714 -0.14976 0.00360 12 1PZ 0.00004 -0.00152 0.00350 0.00205 0.55575 13 4 C 1S -0.01539 -0.04076 0.03629 -0.00191 -0.00041 14 1PX -0.11856 0.49602 0.11078 0.32815 -0.00027 15 1PY 0.44655 0.03468 0.39255 0.12048 -0.00139 16 1PZ -0.00078 -0.00111 0.00122 0.00065 0.43714 17 5 H 1S -0.28169 0.15352 0.28825 -0.20862 -0.00048 18 6 H 1S -0.08490 -0.33749 -0.11962 0.27505 -0.00068 19 7 H 1S -0.11678 -0.16716 0.31680 -0.23575 -0.00129 20 8 H 1S -0.11675 0.16716 -0.31684 -0.23570 0.00262 21 9 H 1S -0.28170 -0.15350 -0.28828 -0.20857 0.00166 22 10 H 1S -0.08487 0.33751 0.11965 0.27502 -0.00087 11 12 13 14 15 O V V V V Eigenvalues -- -0.35168 0.01103 0.07395 0.16135 0.18990 1 1 C 1S 0.00012 -0.00012 -0.00017 -0.01005 0.09279 2 1PX -0.00048 0.00049 -0.00058 0.14125 0.02295 3 1PY 0.00118 -0.00120 0.00057 -0.00652 0.32206 4 1PZ -0.56533 0.55577 -0.42473 -0.00021 0.00042 5 2 C 1S -0.00003 0.00006 0.00002 0.27641 0.02216 6 1PX -0.00032 -0.00041 0.00046 0.58437 0.01563 7 1PY 0.00048 0.00078 -0.00110 -0.02502 0.40268 8 1PZ -0.42471 -0.43714 0.56535 -0.00054 0.00106 9 3 C 1S -0.00002 -0.00006 0.00006 -0.27642 0.02214 10 1PX 0.00029 -0.00038 -0.00047 0.58437 -0.01562 11 1PY 0.00051 -0.00077 -0.00110 0.02502 0.40272 12 1PZ 0.42474 -0.43717 -0.56533 -0.00055 -0.00107 13 4 C 1S 0.00014 0.00013 -0.00016 0.01006 0.09280 14 1PX 0.00036 0.00040 0.00051 0.14123 -0.02297 15 1PY 0.00110 0.00115 0.00052 0.00652 0.32208 16 1PZ 0.56535 0.55579 0.42471 -0.00015 -0.00038 17 5 H 1S -0.00005 -0.00001 -0.00001 -0.09293 0.24195 18 6 H 1S -0.00003 0.00005 0.00002 0.22254 -0.08037 19 7 H 1S -0.00031 0.00025 0.00034 0.05689 -0.39903 20 8 H 1S -0.00027 -0.00023 0.00034 -0.05688 -0.39905 21 9 H 1S -0.00003 -0.00001 -0.00004 0.09292 0.24195 22 10 H 1S -0.00006 -0.00004 0.00004 -0.22252 -0.08036 16 17 18 19 20 V V V V V Eigenvalues -- 0.21343 0.21557 0.21592 0.23005 0.23271 1 1 C 1S -0.13019 -0.16624 0.11965 0.42486 -0.19111 2 1PX -0.16625 -0.16357 0.44998 -0.05246 0.37576 3 1PY 0.08686 -0.42921 0.08937 -0.17507 -0.07561 4 1PZ 0.00039 -0.00071 -0.00036 -0.00029 -0.00052 5 2 C 1S 0.34791 0.29848 -0.25911 -0.01791 -0.04031 6 1PX -0.00585 -0.15432 0.16093 0.03872 -0.23899 7 1PY 0.22188 -0.31558 0.16479 0.14100 0.13319 8 1PZ 0.00029 -0.00023 0.00026 0.00033 0.00043 9 3 C 1S -0.34805 -0.30114 -0.25592 -0.01790 0.04041 10 1PX -0.00595 -0.15599 -0.15939 -0.03871 -0.23892 11 1PY -0.22183 0.31721 0.16164 0.14101 -0.13316 12 1PZ 0.00029 -0.00026 -0.00026 -0.00033 0.00042 13 4 C 1S 0.13026 0.16748 0.11792 0.42488 0.19107 14 1PX -0.16639 -0.16812 -0.44821 0.05245 0.37576 15 1PY -0.08678 0.43011 0.08504 -0.17510 0.07553 16 1PZ 0.00035 -0.00069 0.00029 0.00026 -0.00046 17 5 H 1S 0.26103 -0.21448 -0.18178 -0.39207 -0.05589 18 6 H 1S -0.06475 0.00202 0.33801 -0.32401 0.46039 19 7 H 1S -0.45290 -0.01867 0.10179 -0.07518 -0.15830 20 8 H 1S 0.45298 0.01977 0.10145 -0.07520 0.15819 21 9 H 1S -0.26106 0.21261 -0.18386 -0.39211 0.05586 22 10 H 1S 0.06484 0.00137 0.33796 -0.32402 -0.46037 21 22 V V Eigenvalues -- 0.23404 0.24474 1 1 C 1S 0.14686 -0.36565 2 1PX -0.14216 -0.08202 3 1PY 0.30621 0.16448 4 1PZ 0.00071 0.00037 5 2 C 1S -0.30110 -0.02306 6 1PX 0.24431 -0.00010 7 1PY -0.09071 -0.30123 8 1PZ -0.00042 -0.00040 9 3 C 1S -0.30100 0.02306 10 1PX -0.24434 -0.00011 11 1PY -0.09076 0.30120 12 1PZ 0.00039 -0.00039 13 4 C 1S 0.14686 0.36561 14 1PX 0.14230 -0.08203 15 1PY 0.30619 -0.16447 16 1PZ -0.00067 0.00032 17 5 H 1S 0.18413 0.41311 18 6 H 1S -0.24408 0.15226 19 7 H 1S 0.33523 0.21783 20 8 H 1S 0.33520 -0.21780 21 9 H 1S 0.18416 -0.41308 22 10 H 1S -0.24421 -0.15223 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12018 2 1PX -0.03680 1.10353 3 1PY -0.05116 -0.05241 1.07860 4 1PZ -0.00004 -0.00016 0.00020 1.02143 5 2 C 1S 0.32467 0.30643 0.41105 0.00041 1.10539 6 1PX -0.27858 -0.10994 -0.33483 0.00041 -0.01492 7 1PY -0.42437 -0.34969 -0.37444 -0.00209 0.06265 8 1PZ -0.00046 0.00050 -0.00211 0.96615 0.00012 9 3 C 1S -0.00325 -0.02089 0.00643 0.00009 0.26357 10 1PX 0.01264 0.03207 0.01330 0.00003 -0.47550 11 1PY 0.01100 -0.00253 0.00860 0.00019 -0.02937 12 1PZ -0.00002 -0.00008 -0.00012 0.00570 0.00049 13 4 C 1S -0.01940 -0.01241 0.00787 -0.00018 -0.00325 14 1PX 0.01241 0.00432 -0.00364 -0.00008 0.02089 15 1PY 0.00787 0.00364 -0.02159 -0.00070 0.00643 16 1PZ 0.00017 -0.00013 0.00072 -0.25701 -0.00008 17 5 H 1S 0.55320 0.31636 -0.74841 -0.00172 0.00424 18 6 H 1S 0.55665 -0.80865 0.06279 0.00095 -0.01491 19 7 H 1S -0.00909 -0.00393 -0.02500 -0.00008 0.56173 20 8 H 1S 0.03979 0.03297 0.04039 0.00040 -0.02343 21 9 H 1S 0.00204 0.01234 0.00034 0.00006 -0.02033 22 10 H 1S 0.00667 0.00198 -0.00507 0.00005 0.05297 6 7 8 9 10 6 1PX 0.98044 7 1PY -0.03418 1.04931 8 1PZ -0.00005 0.00017 0.97857 9 3 C 1S 0.47550 -0.02936 -0.00052 1.10540 10 1PX -0.67121 0.02870 0.00091 0.01492 0.98043 11 1PY -0.02871 0.08299 0.00013 0.06265 0.03418 12 1PZ 0.00087 -0.00012 0.25701 -0.00013 -0.00005 13 4 C 1S -0.01264 0.01100 0.00002 0.32466 0.27858 14 1PX 0.03207 0.00253 -0.00008 -0.30643 -0.10995 15 1PY -0.01330 0.00860 0.00012 0.41105 0.33483 16 1PZ 0.00004 -0.00020 0.00570 -0.00045 0.00033 17 5 H 1S 0.01018 0.01694 0.00002 -0.02033 0.02743 18 6 H 1S -0.00205 0.01065 0.00002 0.05298 -0.07932 19 7 H 1S -0.33144 0.73528 0.00159 -0.02342 0.02469 20 8 H 1S -0.02470 0.00522 -0.00010 0.56173 0.33143 21 9 H 1S -0.02743 0.00067 0.00001 0.00424 -0.01019 22 10 H 1S 0.07932 -0.00772 -0.00008 -0.01491 0.00205 11 12 13 14 15 11 1PY 1.04931 12 1PZ -0.00015 0.97857 13 4 C 1S -0.42436 0.00051 1.12018 14 1PX 0.34970 0.00036 0.03680 1.10352 15 1PY -0.37444 0.00206 -0.05117 0.05240 1.07859 16 1PZ 0.00210 0.96615 0.00005 -0.00015 -0.00019 17 5 H 1S 0.00067 0.00000 0.00204 -0.01234 0.00035 18 6 H 1S -0.00772 0.00007 0.00667 -0.00198 -0.00507 19 7 H 1S 0.00523 0.00011 0.03979 -0.03297 0.04040 20 8 H 1S 0.73528 -0.00155 -0.00909 0.00393 -0.02500 21 9 H 1S 0.01694 -0.00003 0.55320 -0.31637 -0.74841 22 10 H 1S 0.01065 -0.00002 0.55665 0.80864 0.06280 16 17 18 19 20 16 1PZ 1.02143 17 5 H 1S -0.00006 0.84848 18 6 H 1S -0.00005 -0.00071 0.85174 19 7 H 1S -0.00042 0.08903 -0.02249 0.86235 20 8 H 1S 0.00008 0.00664 -0.01326 -0.01267 0.86235 21 9 H 1S 0.00159 0.03309 -0.00269 0.00664 0.08903 22 10 H 1S -0.00084 -0.00269 0.00713 -0.01326 -0.02249 21 22 21 9 H 1S 0.84848 22 10 H 1S -0.00071 0.85174 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12018 2 1PX 0.00000 1.10353 3 1PY 0.00000 0.00000 1.07860 4 1PZ 0.00000 0.00000 0.00000 1.02143 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.10539 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.98044 7 1PY 0.00000 1.04931 8 1PZ 0.00000 0.00000 0.97857 9 3 C 1S 0.00000 0.00000 0.00000 1.10540 10 1PX 0.00000 0.00000 0.00000 0.00000 0.98043 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 1.04931 12 1PZ 0.00000 0.97857 13 4 C 1S 0.00000 0.00000 1.12018 14 1PX 0.00000 0.00000 0.00000 1.10352 15 1PY 0.00000 0.00000 0.00000 0.00000 1.07859 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.02143 17 5 H 1S 0.00000 0.84848 18 6 H 1S 0.00000 0.00000 0.85174 19 7 H 1S 0.00000 0.00000 0.00000 0.86235 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.86235 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 21 9 H 1S 0.84848 22 10 H 1S 0.00000 0.85174 Gross orbital populations: 1 1 1 C 1S 1.12018 2 1PX 1.10353 3 1PY 1.07860 4 1PZ 1.02143 5 2 C 1S 1.10539 6 1PX 0.98044 7 1PY 1.04931 8 1PZ 0.97857 9 3 C 1S 1.10540 10 1PX 0.98043 11 1PY 1.04931 12 1PZ 0.97857 13 4 C 1S 1.12018 14 1PX 1.10352 15 1PY 1.07859 16 1PZ 1.02143 17 5 H 1S 0.84848 18 6 H 1S 0.85174 19 7 H 1S 0.86235 20 8 H 1S 0.86235 21 9 H 1S 0.84848 22 10 H 1S 0.85174 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.323736 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.113703 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.113707 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.323731 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.848477 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851736 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.862348 0.000000 0.000000 0.000000 8 H 0.000000 0.862347 0.000000 0.000000 9 H 0.000000 0.000000 0.848478 0.000000 10 H 0.000000 0.000000 0.000000 0.851737 Mulliken charges: 1 1 C -0.323736 2 C -0.113703 3 C -0.113707 4 C -0.323731 5 H 0.151523 6 H 0.148264 7 H 0.137652 8 H 0.137653 9 H 0.151522 10 H 0.148263 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023949 2 C 0.023949 3 C 0.023945 4 C -0.023946 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0723 Z= -0.0001 Tot= 0.0723 N-N= 7.070081627348D+01 E-N=-1.145167701234D+02 KE=-1.311507238790D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034442 -1.014444 2 O -0.940353 -0.918018 3 O -0.809671 -0.795599 4 O -0.676711 -0.666256 5 O -0.620601 -0.584008 6 O -0.550806 -0.482130 7 O -0.520890 -0.489634 8 O -0.456042 -0.443503 9 O -0.439390 -0.426610 10 O -0.437399 -0.402442 11 O -0.351676 -0.334893 12 V 0.011028 -0.246708 13 V 0.073950 -0.204916 14 V 0.161352 -0.165067 15 V 0.189901 -0.192003 16 V 0.213432 -0.227126 17 V 0.215565 -0.130135 18 V 0.215916 -0.165489 19 V 0.230047 -0.221636 20 V 0.232714 -0.178900 21 V 0.234038 -0.179232 22 V 0.244736 -0.191804 Total kinetic energy from orbitals=-1.311507238790D+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 -0.000027571 0.000031875 -0.000001612 2 6 -0.000018854 -0.000061813 -0.000008587 3 6 -0.000000934 -0.000077336 0.000005458 4 6 0.000047185 0.000056296 0.000012863 5 1 -0.000000785 0.000004760 0.000000344 6 1 -0.000003799 0.000005088 0.000005467 7 1 0.000015179 0.000019675 -0.000002047 8 1 -0.000012623 0.000012400 0.000000162 9 1 -0.000001677 0.000005412 -0.000007535 10 1 0.000003879 0.000003642 -0.000004513 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077336 RMS 0.000025012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000081874 RMS 0.000019238 Search for a local minimum. Step number 1 out of a maximum of 43 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 --- 0.01184 0.02112 0.02112 0.02944 0.02944 Eigenvalues --- 0.02944 0.02944 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.34291 0.34293 0.35906 0.35906 0.35934 Eigenvalues --- 0.35951 0.35951 0.58260 0.58265 RFO step: Lambda=-3.44780851D-08 EMin= 1.18412641D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00020280 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52341 -0.00005 0.00000 -0.00009 -0.00009 2.52332 R2 2.04229 0.00000 0.00000 -0.00001 -0.00001 2.04228 R3 2.04159 0.00000 0.00000 -0.00001 -0.00001 2.04158 R4 2.77485 -0.00004 0.00000 -0.00010 -0.00010 2.77475 R5 2.06839 0.00002 0.00000 0.00007 0.00007 2.06846 R6 2.52345 -0.00008 0.00000 -0.00014 -0.00014 2.52331 R7 2.06841 0.00002 0.00000 0.00005 0.00005 2.06846 R8 2.04229 -0.00001 0.00000 -0.00002 -0.00002 2.04227 R9 2.04158 0.00000 0.00000 -0.00001 -0.00001 2.04157 A1 2.16098 0.00000 0.00000 0.00000 0.00000 2.16098 A2 2.14755 -0.00001 0.00000 -0.00003 -0.00003 2.14752 A3 1.97465 0.00001 0.00000 0.00003 0.00003 1.97469 A4 2.18674 0.00000 0.00000 -0.00002 -0.00002 2.18672 A5 2.10122 0.00000 0.00000 -0.00003 -0.00003 2.10119 A6 1.99522 0.00001 0.00000 0.00005 0.00005 1.99527 A7 2.18674 0.00000 0.00000 -0.00002 -0.00002 2.18672 A8 1.99522 0.00001 0.00000 0.00005 0.00005 1.99528 A9 2.10122 0.00000 0.00000 -0.00003 -0.00003 2.10119 A10 2.16096 0.00000 0.00000 0.00001 0.00001 2.16097 A11 2.14754 0.00000 0.00000 -0.00003 -0.00003 2.14750 A12 1.97469 0.00000 0.00000 0.00002 0.00002 1.97471 D1 -0.00015 0.00000 0.00000 0.00008 0.00008 -0.00007 D2 3.14143 0.00000 0.00000 -0.00010 -0.00010 3.14133 D3 3.14143 0.00001 0.00000 0.00024 0.00024 -3.14151 D4 -0.00018 0.00000 0.00000 0.00007 0.00007 -0.00011 D5 -0.00361 -0.00001 0.00000 -0.00039 -0.00039 -0.00400 D6 3.13810 0.00000 0.00000 -0.00031 -0.00031 3.13779 D7 3.13800 0.00000 0.00000 -0.00023 -0.00023 3.13778 D8 -0.00348 0.00000 0.00000 -0.00015 -0.00015 -0.00363 D9 0.00015 -0.00001 0.00000 -0.00018 -0.00018 -0.00002 D10 -3.14158 0.00000 0.00000 0.00017 0.00017 -3.14141 D11 -3.14156 -0.00001 0.00000 -0.00026 -0.00026 3.14137 D12 -0.00011 0.00000 0.00000 0.00009 0.00009 -0.00002 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.000643 0.001800 YES RMS Displacement 0.000203 0.001200 YES Predicted change in Energy=-1.723905D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3353 -DE/DX = -0.0001 ! ! R2 R(1,5) 1.0807 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0804 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4684 -DE/DX = 0.0 ! ! R5 R(2,7) 1.0945 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3354 -DE/DX = -0.0001 ! ! R7 R(3,8) 1.0946 -DE/DX = 0.0 ! ! R8 R(4,9) 1.0807 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0804 -DE/DX = 0.0 ! ! A1 A(2,1,5) 123.8152 -DE/DX = 0.0 ! ! A2 A(2,1,6) 123.0455 -DE/DX = 0.0 ! ! A3 A(5,1,6) 113.1393 -DE/DX = 0.0 ! ! A4 A(1,2,3) 125.291 -DE/DX = 0.0 ! ! A5 A(1,2,7) 120.3912 -DE/DX = 0.0 ! ! A6 A(3,2,7) 114.3178 -DE/DX = 0.0 ! ! A7 A(2,3,4) 125.2911 -DE/DX = 0.0 ! ! A8 A(2,3,8) 114.3179 -DE/DX = 0.0 ! ! A9 A(4,3,8) 120.391 -DE/DX = 0.0 ! ! A10 A(3,4,9) 123.8136 -DE/DX = 0.0 ! ! A11 A(3,4,10) 123.0447 -DE/DX = 0.0 ! ! A12 A(9,4,10) 113.1417 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -0.0085 -DE/DX = 0.0 ! ! D2 D(5,1,2,7) 179.9904 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) -180.0092 -DE/DX = 0.0 ! ! D4 D(6,1,2,7) -0.0103 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) -0.2067 -DE/DX = 0.0 ! ! D6 D(1,2,3,8) 179.7998 -DE/DX = 0.0 ! ! D7 D(7,2,3,4) 179.7944 -DE/DX = 0.0 ! ! D8 D(7,2,3,8) -0.1991 -DE/DX = 0.0 ! ! D9 D(2,3,4,9) 0.0089 -DE/DX = 0.0 ! ! D10 D(2,3,4,10) -179.9993 -DE/DX = 0.0 ! ! D11 D(8,3,4,9) 180.002 -DE/DX = 0.0 ! ! D12 D(8,3,4,10) -0.0062 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.505655 -0.510645 0.000533 2 6 0 0.734199 0.579291 -0.000676 3 6 0 -0.734188 0.579297 0.000707 4 6 0 -1.505667 -0.510647 -0.000563 5 1 0 1.120223 -1.520308 0.002820 6 1 0 2.585185 -0.468320 -0.000705 7 1 0 1.184932 1.576717 -0.002852 8 1 0 -1.184919 1.576738 0.002846 9 1 0 -1.120218 -1.520305 -0.002637 10 1 0 -2.585194 -0.468296 0.000521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335329 0.000000 3 C 2.490957 1.468387 0.000000 4 C 3.011322 2.490977 1.335351 0.000000 5 H 1.080732 2.134793 2.801283 2.813312 0.000000 6 H 1.080361 2.126885 3.480767 4.091071 1.803553 7 H 2.111860 1.094543 2.162840 3.405351 3.097706 8 H 3.405343 2.162852 1.094556 2.111888 3.860748 9 H 2.813295 2.801280 2.134797 1.080733 2.240448 10 H 4.091068 3.480777 2.126893 1.080358 3.851863 6 7 8 9 10 6 H 0.000000 7 H 2.478486 0.000000 8 H 4.289051 2.369858 0.000000 9 H 3.851842 3.860733 3.097724 0.000000 10 H 5.170379 4.289048 2.478495 1.803576 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.505655 -0.510645 -0.000533 2 6 0 -0.734199 0.579291 0.000676 3 6 0 0.734188 0.579297 -0.000707 4 6 0 1.505667 -0.510647 0.000563 5 1 0 -1.120223 -1.520308 -0.002820 6 1 0 -2.585185 -0.468320 0.000705 7 1 0 -1.184932 1.576717 0.002852 8 1 0 1.184919 1.576738 -0.002846 9 1 0 1.120218 -1.520305 0.002637 10 1 0 2.585194 -0.468296 -0.000521 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7022380 5.8645083 4.5699445 1|1| IMPERIAL COLLEGE-CHWS-284|FOpt|RPM6|ZDO|C4H6|HJK114|29-Nov-2016|0 ||# opt=noeigen pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,1.50565451,-0.51064457,0.00053259 |C,0.73419879,0.57929059,-0.00067553|C,-0.73418759,0.57929706,0.000707 19|C,-1.50566722,-0.51064742,-0.00056308|H,1.12022319,-1.52030772,0.00 282039|H,2.58518512,-0.46832023,-0.00070488|H,1.18493176,1.57671684,-0 .00285244|H,-1.1849192,1.57673809,0.00284589|H,-1.12021796,-1.52030503 ,-0.00263653|H,-2.58519389,-0.46829589,0.00052055||Version=EM64W-G09Re vD.01|State=1-A|HF=0.0469142|RMSD=3.499e-009|RMSF=2.501e-005|Dipole=0. 0000082,0.0284638,0.0000207|PG=C01 [X(C4H6)]||@ I take a simple view of life: keep your eyes open and get on with it. -- Laurence Olivier Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 29 13:35:49 2016.