Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1664. 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 23-Jan-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\Yr 3 TS Comp Lab\Exercise 1\Butadiene cis min MO.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity gfprint integral=grid=ultrafine pop=f ull ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.73417 0.57928 0.00002 C -0.7342 0.57925 -0.00003 C 1.50566 -0.51062 0.00034 H 1.18495 1.57673 -0.00021 H 1.1203 -1.52031 0.00059 H 2.58519 -0.4682 0.00037 H -1.18505 1.57666 0.00006 C -1.50562 -0.51062 -0.0003 H -1.12027 -1.52031 -0.00051 H -2.58515 -0.46829 -0.00044 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4684 estimate D2E/DX2 ! ! R2 R(1,3) 1.3353 estimate D2E/DX2 ! ! R3 R(1,4) 1.0946 estimate D2E/DX2 ! ! R4 R(2,7) 1.0946 estimate D2E/DX2 ! ! R5 R(2,8) 1.3353 estimate D2E/DX2 ! ! R6 R(3,5) 1.0807 estimate D2E/DX2 ! ! R7 R(3,6) 1.0804 estimate D2E/DX2 ! ! R8 R(8,9) 1.0807 estimate D2E/DX2 ! ! R9 R(8,10) 1.0804 estimate D2E/DX2 ! ! A1 A(2,1,3) 125.2924 estimate D2E/DX2 ! ! A2 A(2,1,4) 114.3207 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.387 estimate D2E/DX2 ! ! A4 A(1,2,7) 114.3231 estimate D2E/DX2 ! ! A5 A(1,2,8) 125.2922 estimate D2E/DX2 ! ! A6 A(7,2,8) 120.3847 estimate D2E/DX2 ! ! A7 A(1,3,5) 123.8169 estimate D2E/DX2 ! ! A8 A(1,3,6) 123.0434 estimate D2E/DX2 ! ! A9 A(5,3,6) 113.1397 estimate D2E/DX2 ! ! A10 A(2,8,9) 123.8192 estimate D2E/DX2 ! ! A11 A(2,8,10) 123.0457 estimate D2E/DX2 ! ! A12 A(9,8,10) 113.1352 estimate D2E/DX2 ! ! D1 D(3,1,2,7) 179.9787 estimate D2E/DX2 ! ! D2 D(3,1,2,8) -0.0278 estimate D2E/DX2 ! ! D3 D(4,1,2,7) -0.0204 estimate D2E/DX2 ! ! D4 D(4,1,2,8) 179.9731 estimate D2E/DX2 ! ! D5 D(2,1,3,5) -0.0001 estimate D2E/DX2 ! ! D6 D(2,1,3,6) -179.9995 estimate D2E/DX2 ! ! D7 D(4,1,3,5) 179.999 estimate D2E/DX2 ! ! D8 D(4,1,3,6) -0.0005 estimate D2E/DX2 ! ! D9 D(1,2,8,9) 0.0003 estimate D2E/DX2 ! ! D10 D(1,2,8,10) -179.9935 estimate D2E/DX2 ! ! D11 D(7,2,8,9) 179.9934 estimate D2E/DX2 ! ! D12 D(7,2,8,10) -0.0003 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 0.734166 0.579276 0.000021 2 6 0 -0.734200 0.579251 -0.000032 3 6 0 1.505662 -0.510616 0.000335 4 1 0 1.184947 1.576730 -0.000209 5 1 0 1.120304 -1.520308 0.000587 6 1 0 2.585188 -0.468203 0.000370 7 1 0 -1.185052 1.576660 0.000060 8 6 0 -1.505623 -0.510622 -0.000302 9 1 0 -1.120269 -1.520314 -0.000508 10 1 0 -2.585149 -0.468291 -0.000435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468366 0.000000 3 C 1.335317 2.490942 0.000000 4 H 1.094586 2.162889 2.111841 0.000000 5 H 2.134796 2.801309 1.080731 3.097713 0.000000 6 H 2.126851 3.480732 1.080359 2.478392 1.803555 7 H 2.162908 1.094574 3.405387 2.369999 3.860813 8 C 2.490890 1.335259 3.011285 3.405320 2.813354 9 H 2.801287 2.134765 2.813362 3.860790 2.240573 10 H 3.480697 2.126818 4.091030 4.289025 3.851899 6 7 8 9 10 6 H 0.000000 7 H 4.289076 0.000000 8 C 4.091031 2.111756 0.000000 9 H 3.851928 3.097652 1.080729 0.000000 10 H 5.170337 2.478325 1.080356 1.803504 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 -0.734166 0.579276 -0.000021 2 6 0 0.734200 0.579251 0.000032 3 6 0 -1.505662 -0.510617 -0.000335 4 1 0 -1.184947 1.576730 0.000209 5 1 0 -1.120304 -1.520308 -0.000587 6 1 0 -2.585188 -0.468204 -0.000370 7 1 0 1.185052 1.576660 -0.000060 8 6 0 1.505623 -0.510622 0.000302 9 1 0 1.120269 -1.520314 0.000508 10 1 0 2.585149 -0.468291 0.000435 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7038045 5.8645968 4.5700705 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.387372943718 1.094672232055 -0.000039873221 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 1.387436659132 1.094625507657 0.000060282264 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -2.845288711289 -0.964925434928 -0.000633247227 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 13 - 13 -2.239225932014 2.979586962951 0.000394763789 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 14 - 14 -2.117067271462 -2.872966657351 -0.001109458213 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 15 - 15 -4.885297219603 -0.884776861836 -0.000699387642 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 16 - 16 2.239423113224 2.979455519412 -0.000113572541 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C8 Shell 8 SP 6 bf 17 - 20 2.845215246779 -0.964935709436 0.000570508320 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 21 - 21 2.117002079278 -2.872977204142 0.000959791903 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 4.885223725154 -0.884941331122 0.000821841895 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 70.7013376591 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) = 0.469141955488E-01 A.U. after 12 cycles NFock= 11 Conv=0.62D-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 -- -1.03446 -0.94038 -0.80967 -0.67671 -0.62061 Alpha occ. eigenvalues -- -0.55081 -0.52089 -0.45603 -0.43938 -0.43741 Alpha occ. eigenvalues -- -0.35168 Alpha virt. eigenvalues -- 0.01104 0.07396 0.16136 0.18990 0.21343 Alpha virt. eigenvalues -- 0.21558 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 -- -1.03446 -0.94038 -0.80967 -0.67671 -0.62061 1 1 C 1S 0.50455 0.32714 -0.29118 -0.30670 -0.01060 2 1PX 0.05711 -0.22295 -0.22196 0.16544 -0.30701 3 1PY -0.09623 -0.10780 -0.24412 -0.13908 0.30647 4 1PZ -0.00002 -0.00005 -0.00005 -0.00005 0.00003 5 2 C 1S 0.50465 -0.32699 -0.29119 0.30667 -0.01063 6 1PX -0.05705 -0.22298 0.22194 0.16550 0.30701 7 1PY -0.09626 0.10780 -0.24413 0.13908 0.30647 8 1PZ 0.00002 -0.00005 0.00003 -0.00004 0.00001 9 3 C 1S 0.37184 0.47548 0.36566 0.23639 0.05421 10 1PX 0.11229 0.02031 -0.09066 -0.13516 -0.36357 11 1PY 0.10744 0.10581 -0.14001 -0.32949 0.13854 12 1PZ 0.00004 0.00002 -0.00003 -0.00010 0.00000 13 4 H 1S 0.17938 0.14409 -0.20640 -0.26394 0.26158 14 5 H 1S 0.15105 0.16816 0.23398 0.26252 -0.14129 15 6 H 1S 0.12400 0.21221 0.21790 0.19470 0.26265 16 7 H 1S 0.17942 -0.14404 -0.20640 0.26395 0.26157 17 8 C 1S 0.37197 -0.47538 0.36564 -0.23638 0.05422 18 1PX -0.11231 0.02027 0.09067 -0.13514 0.36362 19 1PY 0.10748 -0.10579 -0.14003 0.32954 0.13849 20 1PZ -0.00003 0.00001 0.00003 -0.00010 0.00003 21 9 H 1S 0.15109 -0.16811 0.23398 -0.26254 -0.14127 22 10 H 1S 0.12405 -0.21218 0.21790 -0.19469 0.26268 6 7 8 9 10 O O O O O Eigenvalues -- -0.55081 -0.52089 -0.45603 -0.43938 -0.43741 1 1 C 1S 0.01049 0.04939 -0.08354 0.05114 -0.00003 2 1PX -0.29692 0.01391 -0.00447 0.42188 0.00005 3 1PY -0.31279 -0.28825 -0.35716 -0.14975 -0.00040 4 1PZ -0.00006 -0.00018 -0.00040 -0.00010 0.55575 5 2 C 1S 0.01047 -0.04938 0.08356 0.05112 0.00004 6 1PX 0.29689 0.01398 -0.00461 -0.42188 -0.00010 7 1PY -0.31286 0.28819 0.35711 -0.14983 0.00029 8 1PZ 0.00003 -0.00015 -0.00036 -0.00011 0.55581 9 3 C 1S -0.01539 0.04076 0.03630 -0.00191 0.00005 10 1PX 0.11860 0.49604 -0.11080 -0.32813 -0.00004 11 1PY 0.44654 -0.03469 0.39254 0.12049 0.00010 12 1PZ 0.00013 -0.00006 -0.00011 -0.00005 0.43712 13 4 H 1S -0.11675 -0.16717 -0.31688 -0.23569 -0.00025 14 5 H 1S -0.28169 0.15349 -0.28829 -0.20855 -0.00015 15 6 H 1S -0.08489 -0.33752 0.11969 0.27501 0.00005 16 7 H 1S -0.11679 0.16716 0.31680 -0.23578 0.00017 17 8 C 1S -0.01538 -0.04077 -0.03631 -0.00190 -0.00006 18 1PX -0.11866 0.49597 -0.11072 0.32821 0.00004 19 1PY 0.44651 0.03473 -0.39249 0.12062 -0.00007 20 1PZ -0.00013 -0.00002 -0.00013 -0.00006 0.43721 21 9 H 1S -0.28166 -0.15351 0.28823 -0.20867 0.00007 22 10 H 1S -0.08494 0.33747 -0.11960 0.27507 0.00003 11 12 13 14 15 O V V V V Eigenvalues -- -0.35168 0.01104 0.07396 0.16136 0.18990 1 1 C 1S 0.00001 0.00000 0.00000 0.27642 0.02219 2 1PX -0.00002 0.00001 0.00004 0.58436 0.01557 3 1PY -0.00008 0.00011 0.00016 -0.02501 0.40270 4 1PZ 0.42477 -0.43719 -0.56531 0.00002 0.00014 5 2 C 1S 0.00001 0.00001 -0.00002 -0.27641 0.02227 6 1PX 0.00003 0.00003 -0.00004 0.58435 -0.01552 7 1PY -0.00003 -0.00007 0.00010 0.02496 0.40267 8 1PZ -0.42468 -0.43713 0.56537 0.00002 -0.00010 9 3 C 1S -0.00001 -0.00001 0.00002 -0.01006 0.09279 10 1PX -0.00004 -0.00003 0.00000 0.14125 0.02295 11 1PY -0.00016 -0.00017 -0.00009 -0.00653 0.32201 12 1PZ 0.56537 0.55580 0.42469 0.00000 0.00007 13 4 H 1S 0.00003 0.00003 -0.00004 0.05688 -0.39909 14 5 H 1S 0.00000 0.00000 0.00000 -0.09292 0.24192 15 6 H 1S 0.00001 0.00000 0.00000 0.22254 -0.08038 16 7 H 1S 0.00003 -0.00004 -0.00003 -0.05686 -0.39915 17 8 C 1S 0.00000 0.00000 0.00004 0.01005 0.09275 18 1PX 0.00008 -0.00007 0.00003 0.14128 -0.02287 19 1PY -0.00014 0.00014 -0.00006 0.00652 0.32198 20 1PZ -0.56531 0.55575 -0.42476 0.00002 -0.00005 21 9 H 1S 0.00000 0.00001 -0.00001 0.09293 0.24196 22 10 H 1S 0.00001 0.00000 -0.00002 -0.22257 -0.08042 16 17 18 19 20 V V V V V Eigenvalues -- 0.21343 0.21558 0.21592 0.23005 0.23271 1 1 C 1S -0.34748 -0.30426 0.25296 -0.01766 0.04033 2 1PX 0.00568 0.15740 -0.15794 0.03862 0.23901 3 1PY -0.22259 0.31803 -0.15907 0.14106 -0.13328 4 1PZ -0.00004 0.00007 -0.00006 0.00005 -0.00002 5 2 C 1S 0.34701 0.29703 0.26183 -0.01779 -0.04040 6 1PX 0.00539 0.15286 0.16218 -0.03849 0.23898 7 1PY 0.22276 -0.31356 -0.16749 0.14113 0.13316 8 1PZ 0.00000 0.00005 0.00006 -0.00005 0.00000 9 3 C 1S 0.12989 0.16883 -0.11627 0.42485 0.19091 10 1PX 0.16620 0.17245 -0.44668 -0.05240 -0.37579 11 1PY -0.08778 0.43064 -0.08129 -0.17535 0.07575 12 1PZ -0.00002 0.00013 -0.00003 -0.00005 0.00000 13 4 H 1S 0.45307 0.02182 -0.10083 -0.07541 0.15835 14 5 H 1S -0.26166 0.21038 0.18550 -0.39232 0.05613 15 6 H 1S 0.06503 0.00447 -0.33801 -0.32392 -0.46030 16 7 H 1S -0.45278 -0.01885 -0.10206 -0.07542 -0.15822 17 8 C 1S -0.12965 -0.16542 -0.12107 0.42470 -0.19113 18 1PX 0.16557 0.16006 0.45155 0.05214 -0.37573 19 1PY 0.08792 -0.42819 -0.09306 -0.17529 -0.07551 20 1PZ -0.00002 0.00011 0.00006 0.00006 -0.00003 21 9 H 1S 0.26136 -0.21550 0.17998 -0.39224 -0.05579 22 10 H 1S -0.06460 0.00475 -0.33815 -0.32359 0.46038 21 22 V V Eigenvalues -- 0.23404 0.24474 1 1 C 1S -0.30105 0.02301 2 1PX 0.24433 0.00014 3 1PY -0.09049 0.30118 4 1PZ -0.00001 0.00006 5 2 C 1S -0.30123 -0.02295 6 1PX -0.24450 0.00018 7 1PY -0.09053 -0.30121 8 1PZ -0.00001 0.00003 9 3 C 1S 0.14719 0.36564 10 1PX -0.14209 0.08199 11 1PY 0.30606 -0.16445 12 1PZ 0.00007 -0.00004 13 4 H 1S 0.33502 -0.21773 14 5 H 1S 0.18378 -0.41307 15 6 H 1S -0.24424 -0.15228 16 7 H 1S 0.33523 0.21770 17 8 C 1S 0.14730 -0.36577 18 1PX 0.14214 0.08197 19 1PY 0.30623 0.16442 20 1PZ -0.00004 -0.00004 21 9 H 1S 0.18387 0.41312 22 10 H 1S -0.24435 0.15238 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10539 2 1PX -0.01492 0.98043 3 1PY 0.06266 -0.03418 1.04932 4 1PZ 0.00002 -0.00001 0.00002 0.97856 5 2 C 1S 0.26359 0.47550 -0.02936 0.00000 1.10537 6 1PX -0.47551 -0.67120 0.02870 -0.00003 0.01491 7 1PY -0.02934 -0.02866 0.08300 0.00000 0.06266 8 1PZ -0.00002 -0.00005 -0.00002 0.25700 -0.00002 9 3 C 1S 0.32467 -0.27859 -0.42436 -0.00012 -0.00325 10 1PX 0.30646 -0.10997 -0.34971 -0.00013 -0.02089 11 1PY 0.41103 -0.33483 -0.37441 -0.00036 0.00643 12 1PZ 0.00012 -0.00013 -0.00036 0.96616 0.00001 13 4 H 1S 0.56172 -0.33144 0.73529 0.00017 -0.02343 14 5 H 1S 0.00424 0.01018 0.01694 0.00000 -0.02033 15 6 H 1S -0.01490 -0.00205 0.01065 0.00000 0.05298 16 7 H 1S -0.02343 -0.02470 0.00522 -0.00001 0.56171 17 8 C 1S -0.00325 -0.01264 0.01100 0.00000 0.32469 18 1PX 0.02089 0.03207 0.00253 -0.00001 -0.30644 19 1PY 0.00644 -0.01329 0.00860 0.00001 0.41104 20 1PZ 0.00000 0.00002 -0.00003 0.00570 -0.00012 21 9 H 1S -0.02033 -0.02743 0.00067 0.00000 0.00424 22 10 H 1S 0.05298 0.07933 -0.00772 0.00000 -0.01490 6 7 8 9 10 6 1PX 0.98044 7 1PY 0.03418 1.04932 8 1PZ 0.00000 -0.00001 0.97856 9 3 C 1S 0.01264 0.01100 0.00000 1.12018 10 1PX 0.03207 -0.00253 -0.00001 -0.03680 1.10352 11 1PY 0.01330 0.00860 -0.00001 -0.05116 -0.05240 12 1PZ 0.00001 0.00002 0.00570 -0.00001 -0.00001 13 4 H 1S 0.02470 0.00522 0.00002 -0.00909 -0.00393 14 5 H 1S 0.02742 0.00067 0.00000 0.55320 0.31631 15 6 H 1S -0.07932 -0.00772 -0.00001 0.55664 -0.80864 16 7 H 1S 0.33147 0.73527 -0.00008 0.03979 0.03297 17 8 C 1S 0.27858 -0.42439 0.00008 -0.01940 -0.01241 18 1PX -0.10993 0.34970 -0.00016 0.01240 0.00432 19 1PY 0.33481 -0.37442 0.00029 0.00787 0.00364 20 1PZ -0.00015 0.00027 0.96616 0.00002 0.00003 21 9 H 1S -0.01018 0.01694 0.00000 0.00204 0.01234 22 10 H 1S 0.00205 0.01064 0.00001 0.00667 0.00198 11 12 13 14 15 11 1PY 1.07861 12 1PZ 0.00002 1.02143 13 4 H 1S -0.02499 -0.00001 0.86234 14 5 H 1S -0.74843 -0.00019 0.08904 0.84848 15 6 H 1S 0.06285 -0.00002 -0.02250 -0.00071 0.85174 16 7 H 1S 0.04040 0.00005 -0.01268 0.00664 -0.01326 17 8 C 1S 0.00787 -0.00002 0.03979 0.00204 0.00667 18 1PX -0.00364 0.00004 -0.03297 -0.01234 -0.00198 19 1PY -0.02159 -0.00008 0.04039 0.00034 -0.00506 20 1PZ 0.00009 -0.25700 -0.00006 -0.00001 0.00000 21 9 H 1S 0.00035 0.00001 0.00664 0.03308 -0.00269 22 10 H 1S -0.00506 0.00000 -0.01326 -0.00269 0.00713 16 17 18 19 20 16 7 H 1S 0.86234 17 8 C 1S -0.00908 1.12016 18 1PX 0.00393 0.03680 1.10354 19 1PY -0.02499 -0.05116 0.05241 1.07861 20 1PZ 0.00002 0.00001 0.00000 -0.00001 1.02144 21 9 H 1S 0.08904 0.55319 -0.31633 -0.74844 0.00013 22 10 H 1S -0.02250 0.55663 0.80865 0.06281 0.00008 21 22 21 9 H 1S 0.84847 22 10 H 1S -0.00069 0.85174 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10539 2 1PX 0.00000 0.98043 3 1PY 0.00000 0.00000 1.04932 4 1PZ 0.00000 0.00000 0.00000 0.97856 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.10537 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.98044 7 1PY 0.00000 1.04932 8 1PZ 0.00000 0.00000 0.97856 9 3 C 1S 0.00000 0.00000 0.00000 1.12018 10 1PX 0.00000 0.00000 0.00000 0.00000 1.10352 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 1.07861 12 1PZ 0.00000 1.02143 13 4 H 1S 0.00000 0.00000 0.86234 14 5 H 1S 0.00000 0.00000 0.00000 0.84848 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.85174 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.86234 17 8 C 1S 0.00000 1.12016 18 1PX 0.00000 0.00000 1.10354 19 1PY 0.00000 0.00000 0.00000 1.07861 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.02144 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 0.84847 22 10 H 1S 0.00000 0.85174 Gross orbital populations: 1 1 1 C 1S 1.10539 2 1PX 0.98043 3 1PY 1.04932 4 1PZ 0.97856 5 2 C 1S 1.10537 6 1PX 0.98044 7 1PY 1.04932 8 1PZ 0.97856 9 3 C 1S 1.12018 10 1PX 1.10352 11 1PY 1.07861 12 1PZ 1.02143 13 4 H 1S 0.86234 14 5 H 1S 0.84848 15 6 H 1S 0.85174 16 7 H 1S 0.86234 17 8 C 1S 1.12016 18 1PX 1.10354 19 1PY 1.07861 20 1PZ 1.02144 21 9 H 1S 0.84847 22 10 H 1S 0.85174 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.113699 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.113695 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.323740 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.862345 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.848476 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851738 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 H 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 0.862345 0.000000 0.000000 0.000000 8 C 0.000000 4.323752 0.000000 0.000000 9 H 0.000000 0.000000 0.848474 0.000000 10 H 0.000000 0.000000 0.000000 0.851737 Mulliken charges: 1 1 C -0.113699 2 C -0.113695 3 C -0.323740 4 H 0.137655 5 H 0.151524 6 H 0.148262 7 H 0.137655 8 C -0.323752 9 H 0.151526 10 H 0.148263 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.023956 2 C 0.023960 3 C -0.023953 8 C -0.023963 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0724 Z= 0.0002 Tot= 0.0724 N-N= 7.070133765907D+01 E-N=-1.145176223387D+02 KE=-1.311514337378D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034463 -1.014460 2 O -0.940377 -0.918037 3 O -0.809667 -0.795592 4 O -0.676712 -0.666254 5 O -0.620609 -0.584014 6 O -0.550808 -0.482125 7 O -0.520891 -0.489633 8 O -0.456033 -0.443499 9 O -0.439384 -0.426610 10 O -0.437413 -0.402450 11 O -0.351685 -0.334897 12 V 0.011035 -0.246703 13 V 0.073958 -0.204909 14 V 0.161355 -0.165066 15 V 0.189897 -0.192031 16 V 0.213425 -0.227077 17 V 0.215576 -0.130187 18 V 0.215920 -0.165473 19 V 0.230051 -0.221621 20 V 0.232715 -0.178888 21 V 0.234042 -0.179221 22 V 0.244736 -0.191808 Total kinetic energy from orbitals=-1.311514337378D+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 -0.000001734 -0.000027059 0.000002983 2 6 0.000044888 0.000021653 -0.000006818 3 6 -0.000018715 0.000019003 0.000000361 4 1 0.000001332 0.000005016 -0.000000393 5 1 -0.000001524 0.000004675 0.000000221 6 1 -0.000000919 0.000002221 -0.000000216 7 1 0.000001551 0.000016686 0.000003875 8 6 -0.000025953 -0.000048208 -0.000006229 9 1 0.000005414 0.000001272 0.000002950 10 1 -0.000004341 0.000004741 0.000003268 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048208 RMS 0.000015776 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048814 RMS 0.000011763 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 0.02113 0.02113 0.02944 0.02944 Eigenvalues --- 0.02945 0.02945 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.34288 0.34289 0.35906 0.35906 0.35936 Eigenvalues --- 0.35951 0.35951 0.58267 0.58281 RFO step: Lambda=-1.18030329D-08 EMin= 1.18440460D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00006559 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77481 -0.00002 0.00000 -0.00006 -0.00006 2.77475 R2 2.52338 -0.00003 0.00000 -0.00006 -0.00006 2.52333 R3 2.06847 0.00001 0.00000 0.00001 0.00001 2.06848 R4 2.06845 0.00001 0.00000 0.00004 0.00004 2.06849 R5 2.52327 0.00005 0.00000 0.00008 0.00008 2.52336 R6 2.04228 0.00000 0.00000 -0.00001 -0.00001 2.04227 R7 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R8 2.04228 0.00000 0.00000 0.00000 0.00000 2.04228 R9 2.04158 0.00000 0.00000 0.00001 0.00001 2.04159 A1 2.18676 0.00000 0.00000 -0.00002 -0.00002 2.18674 A2 1.99527 0.00000 0.00000 0.00000 0.00000 1.99528 A3 2.10115 0.00000 0.00000 0.00002 0.00002 2.10116 A4 1.99531 -0.00001 0.00000 -0.00005 -0.00005 1.99527 A5 2.18676 0.00000 0.00000 -0.00001 -0.00001 2.18675 A6 2.10111 0.00001 0.00000 0.00006 0.00006 2.10117 A7 2.16101 0.00000 0.00000 -0.00002 -0.00002 2.16100 A8 2.14751 0.00000 0.00000 -0.00001 -0.00001 2.14751 A9 1.97466 0.00000 0.00000 0.00002 0.00002 1.97468 A10 2.16105 0.00000 0.00000 -0.00003 -0.00003 2.16102 A11 2.14755 0.00000 0.00000 -0.00002 -0.00002 2.14754 A12 1.97458 0.00001 0.00000 0.00004 0.00004 1.97462 D1 3.14122 0.00000 0.00000 -0.00011 -0.00011 3.14111 D2 -0.00048 0.00000 0.00000 0.00003 0.00003 -0.00045 D3 -0.00036 0.00000 0.00000 -0.00012 -0.00012 -0.00047 D4 3.14112 0.00000 0.00000 0.00003 0.00003 3.14116 D5 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D6 -3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14159 D7 3.14158 0.00000 0.00000 0.00000 0.00000 3.14157 D8 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D9 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D10 -3.14148 0.00000 0.00000 -0.00017 -0.00017 3.14153 D11 3.14148 0.00000 0.00000 0.00016 0.00016 -3.14154 D12 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00002 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000149 0.001800 YES RMS Displacement 0.000066 0.001200 YES Predicted change in Energy=-5.901502D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4684 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3353 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0946 -DE/DX = 0.0 ! ! R4 R(2,7) 1.0946 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3353 -DE/DX = 0.0 ! ! R6 R(3,5) 1.0807 -DE/DX = 0.0 ! ! R7 R(3,6) 1.0804 -DE/DX = 0.0 ! ! R8 R(8,9) 1.0807 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0804 -DE/DX = 0.0 ! ! A1 A(2,1,3) 125.2924 -DE/DX = 0.0 ! ! A2 A(2,1,4) 114.3207 -DE/DX = 0.0 ! ! A3 A(3,1,4) 120.387 -DE/DX = 0.0 ! ! A4 A(1,2,7) 114.3231 -DE/DX = 0.0 ! ! A5 A(1,2,8) 125.2922 -DE/DX = 0.0 ! ! A6 A(7,2,8) 120.3847 -DE/DX = 0.0 ! ! A7 A(1,3,5) 123.8169 -DE/DX = 0.0 ! ! A8 A(1,3,6) 123.0434 -DE/DX = 0.0 ! ! A9 A(5,3,6) 113.1397 -DE/DX = 0.0 ! ! A10 A(2,8,9) 123.8192 -DE/DX = 0.0 ! ! A11 A(2,8,10) 123.0457 -DE/DX = 0.0 ! ! A12 A(9,8,10) 113.1352 -DE/DX = 0.0 ! ! D1 D(3,1,2,7) 179.9787 -DE/DX = 0.0 ! ! D2 D(3,1,2,8) -0.0278 -DE/DX = 0.0 ! ! D3 D(4,1,2,7) -0.0204 -DE/DX = 0.0 ! ! D4 D(4,1,2,8) 179.9731 -DE/DX = 0.0 ! ! D5 D(2,1,3,5) -0.0001 -DE/DX = 0.0 ! ! D6 D(2,1,3,6) 180.0005 -DE/DX = 0.0 ! ! D7 D(4,1,3,5) 179.999 -DE/DX = 0.0 ! ! D8 D(4,1,3,6) -0.0005 -DE/DX = 0.0 ! ! D9 D(1,2,8,9) 0.0003 -DE/DX = 0.0 ! ! D10 D(1,2,8,10) 180.0065 -DE/DX = 0.0 ! ! D11 D(7,2,8,9) -180.0066 -DE/DX = 0.0 ! ! D12 D(7,2,8,10) -0.0003 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.734166 0.579276 0.000021 2 6 0 -0.734200 0.579251 -0.000032 3 6 0 1.505662 -0.510616 0.000335 4 1 0 1.184947 1.576730 -0.000209 5 1 0 1.120304 -1.520308 0.000587 6 1 0 2.585188 -0.468203 0.000370 7 1 0 -1.185052 1.576660 0.000060 8 6 0 -1.505623 -0.510622 -0.000302 9 1 0 -1.120269 -1.520314 -0.000508 10 1 0 -2.585149 -0.468291 -0.000435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468366 0.000000 3 C 1.335317 2.490942 0.000000 4 H 1.094586 2.162889 2.111841 0.000000 5 H 2.134796 2.801309 1.080731 3.097713 0.000000 6 H 2.126851 3.480732 1.080359 2.478392 1.803555 7 H 2.162908 1.094574 3.405387 2.369999 3.860813 8 C 2.490890 1.335259 3.011285 3.405320 2.813354 9 H 2.801287 2.134765 2.813362 3.860790 2.240573 10 H 3.480697 2.126818 4.091030 4.289025 3.851899 6 7 8 9 10 6 H 0.000000 7 H 4.289076 0.000000 8 C 4.091031 2.111756 0.000000 9 H 3.851928 3.097652 1.080729 0.000000 10 H 5.170337 2.478325 1.080356 1.803504 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 -0.734166 0.579276 -0.000021 2 6 0 0.734200 0.579251 0.000032 3 6 0 -1.505662 -0.510617 -0.000335 4 1 0 -1.184947 1.576730 0.000209 5 1 0 -1.120304 -1.520308 -0.000587 6 1 0 -2.585188 -0.468204 -0.000370 7 1 0 1.185052 1.576660 -0.000060 8 6 0 1.505623 -0.510622 0.000302 9 1 0 1.120269 -1.520314 0.000508 10 1 0 2.585149 -0.468291 0.000435 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7038045 5.8645968 4.5700705 1|1| IMPERIAL COLLEGE-CHWS-267|FOpt|RPM6|ZDO|C4H6|ST3515|23-Jan-2018|0 ||# opt freq pm6 geom=connectivity gfprint integral=grid=ultrafine pop =full||Title Card Required||0,1|C,0.734166,0.579276,0.000021|C,-0.7342 ,0.579251,-0.000032|C,1.505662,-0.510616,0.000335|H,1.184947,1.57673,- 0.000209|H,1.120304,-1.520308,0.000587|H,2.585188,-0.468203,0.00037|H, -1.185052,1.57666,0.00006|C,-1.505623,-0.510622,-0.000302|H,-1.120269, -1.520314,-0.000508|H,-2.585149,-0.468291,-0.000435||Version=EM64W-G09 RevD.01|State=1-A|HF=0.0469142|RMSD=6.198e-009|RMSF=1.578e-005|Dipole= -0.0000173,0.0284782,-0.0000591|PG=C01 [X(C4H6)]||@ ALMOST ALL THE CHEMICAL PROCESSES WHICH OCCUR IN NATURE, WHETHER IN ANIMAL OR VEGETABLE ORGANISMS, OR IN THE NON-LIVING SURFACE OF THE EARTH ... TAKE PLACE BETWEEN SUBSTANCES IN SOLUTION -- W. OSTWALD, 1890 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 Jan 23 11:46:37 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 1\Butadiene cis min MO.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.734166,0.579276,0.000021 C,0,-0.7342,0.579251,-0.000032 C,0,1.505662,-0.510616,0.000335 H,0,1.184947,1.57673,-0.000209 H,0,1.120304,-1.520308,0.000587 H,0,2.585188,-0.468203,0.00037 H,0,-1.185052,1.57666,0.00006 C,0,-1.505623,-0.510622,-0.000302 H,0,-1.120269,-1.520314,-0.000508 H,0,-2.585149,-0.468291,-0.000435 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4684 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3353 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0946 calculate D2E/DX2 analytically ! ! R4 R(2,7) 1.0946 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.3353 calculate D2E/DX2 analytically ! ! R6 R(3,5) 1.0807 calculate D2E/DX2 analytically ! ! R7 R(3,6) 1.0804 calculate D2E/DX2 analytically ! ! R8 R(8,9) 1.0807 calculate D2E/DX2 analytically ! ! R9 R(8,10) 1.0804 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 125.2924 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 114.3207 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 120.387 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 114.3231 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 125.2922 calculate D2E/DX2 analytically ! ! A6 A(7,2,8) 120.3847 calculate D2E/DX2 analytically ! ! A7 A(1,3,5) 123.8169 calculate D2E/DX2 analytically ! ! A8 A(1,3,6) 123.0434 calculate D2E/DX2 analytically ! ! A9 A(5,3,6) 113.1397 calculate D2E/DX2 analytically ! ! A10 A(2,8,9) 123.8192 calculate D2E/DX2 analytically ! ! A11 A(2,8,10) 123.0457 calculate D2E/DX2 analytically ! ! A12 A(9,8,10) 113.1352 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,7) 179.9787 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,8) -0.0278 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,7) -0.0204 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,8) 179.9731 calculate D2E/DX2 analytically ! ! D5 D(2,1,3,5) -0.0001 calculate D2E/DX2 analytically ! ! D6 D(2,1,3,6) -179.9995 calculate D2E/DX2 analytically ! ! D7 D(4,1,3,5) 179.999 calculate D2E/DX2 analytically ! ! D8 D(4,1,3,6) -0.0005 calculate D2E/DX2 analytically ! ! D9 D(1,2,8,9) 0.0003 calculate D2E/DX2 analytically ! ! D10 D(1,2,8,10) -179.9935 calculate D2E/DX2 analytically ! ! D11 D(7,2,8,9) 179.9934 calculate D2E/DX2 analytically ! ! D12 D(7,2,8,10) -0.0003 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 0.734166 0.579276 0.000021 2 6 0 -0.734200 0.579251 -0.000032 3 6 0 1.505662 -0.510616 0.000335 4 1 0 1.184947 1.576730 -0.000209 5 1 0 1.120304 -1.520308 0.000587 6 1 0 2.585188 -0.468203 0.000370 7 1 0 -1.185052 1.576660 0.000060 8 6 0 -1.505623 -0.510622 -0.000302 9 1 0 -1.120269 -1.520314 -0.000508 10 1 0 -2.585149 -0.468291 -0.000435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468366 0.000000 3 C 1.335317 2.490942 0.000000 4 H 1.094586 2.162889 2.111841 0.000000 5 H 2.134796 2.801309 1.080731 3.097713 0.000000 6 H 2.126851 3.480732 1.080359 2.478392 1.803555 7 H 2.162908 1.094574 3.405387 2.369999 3.860813 8 C 2.490890 1.335259 3.011285 3.405320 2.813354 9 H 2.801287 2.134765 2.813362 3.860790 2.240573 10 H 3.480697 2.126818 4.091030 4.289025 3.851899 6 7 8 9 10 6 H 0.000000 7 H 4.289076 0.000000 8 C 4.091031 2.111756 0.000000 9 H 3.851928 3.097652 1.080729 0.000000 10 H 5.170337 2.478325 1.080356 1.803504 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 -0.734166 0.579276 -0.000021 2 6 0 0.734200 0.579251 0.000032 3 6 0 -1.505662 -0.510617 -0.000335 4 1 0 -1.184947 1.576730 0.000209 5 1 0 -1.120304 -1.520308 -0.000587 6 1 0 -2.585188 -0.468204 -0.000370 7 1 0 1.185052 1.576660 -0.000060 8 6 0 1.505623 -0.510622 0.000302 9 1 0 1.120269 -1.520314 0.000508 10 1 0 2.585149 -0.468291 0.000435 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7038045 5.8645968 4.5700705 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.387372943718 1.094672232055 -0.000039873221 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 1.387436659132 1.094625507657 0.000060282264 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -2.845288711289 -0.964925434928 -0.000633247227 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 13 - 13 -2.239225932014 2.979586962951 0.000394763789 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 14 - 14 -2.117067271462 -2.872966657351 -0.001109458213 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 15 - 15 -4.885297219603 -0.884776861836 -0.000699387642 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 16 - 16 2.239423113224 2.979455519412 -0.000113572541 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C8 Shell 8 SP 6 bf 17 - 20 2.845215246779 -0.964935709436 0.000570508320 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 21 - 21 2.117002079278 -2.872977204142 0.000959791903 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 4.885223725154 -0.884941331122 0.000821841895 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 70.7013376591 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 Initial guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 1\Butadiene cis min MO.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=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) = 0.469141955487E-01 A.U. after 2 cycles NFock= 1 Conv=0.12D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 22 NBasis= 22 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 22 NOA= 11 NOB= 11 NVA= 11 NVB= 11 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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=1111111111 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=871888. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 33 RMS=3.80D-01 Max=3.51D+00 NDo= 33 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 33 RMS=4.52D-02 Max=2.54D-01 NDo= 33 LinEq1: Iter= 2 NonCon= 33 RMS=7.70D-03 Max=3.24D-02 NDo= 33 LinEq1: Iter= 3 NonCon= 33 RMS=9.27D-04 Max=3.80D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 33 RMS=7.46D-05 Max=2.93D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 33 RMS=9.07D-06 Max=3.29D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 27 RMS=7.41D-07 Max=3.23D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 8 RMS=7.70D-08 Max=3.32D-07 NDo= 33 LinEq1: Iter= 8 NonCon= 0 RMS=7.21D-09 Max=3.25D-08 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 32.79 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.03446 -0.94038 -0.80967 -0.67671 -0.62061 Alpha occ. eigenvalues -- -0.55081 -0.52089 -0.45603 -0.43938 -0.43741 Alpha occ. eigenvalues -- -0.35168 Alpha virt. eigenvalues -- 0.01104 0.07396 0.16136 0.18990 0.21343 Alpha virt. eigenvalues -- 0.21558 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 -- -1.03446 -0.94038 -0.80967 -0.67671 -0.62061 1 1 C 1S 0.50455 0.32714 -0.29118 -0.30670 -0.01060 2 1PX 0.05711 -0.22295 -0.22196 0.16544 -0.30701 3 1PY -0.09623 -0.10780 -0.24412 -0.13908 0.30647 4 1PZ -0.00002 -0.00005 -0.00005 -0.00005 0.00003 5 2 C 1S 0.50465 -0.32699 -0.29119 0.30667 -0.01063 6 1PX -0.05705 -0.22298 0.22194 0.16550 0.30701 7 1PY -0.09626 0.10780 -0.24413 0.13908 0.30647 8 1PZ 0.00002 -0.00005 0.00003 -0.00004 0.00001 9 3 C 1S 0.37184 0.47548 0.36566 0.23639 0.05421 10 1PX 0.11229 0.02031 -0.09066 -0.13516 -0.36357 11 1PY 0.10744 0.10581 -0.14001 -0.32949 0.13854 12 1PZ 0.00004 0.00002 -0.00003 -0.00010 0.00000 13 4 H 1S 0.17938 0.14409 -0.20640 -0.26394 0.26158 14 5 H 1S 0.15105 0.16816 0.23398 0.26252 -0.14129 15 6 H 1S 0.12400 0.21221 0.21790 0.19470 0.26265 16 7 H 1S 0.17942 -0.14404 -0.20640 0.26395 0.26157 17 8 C 1S 0.37197 -0.47538 0.36564 -0.23638 0.05422 18 1PX -0.11231 0.02027 0.09067 -0.13514 0.36362 19 1PY 0.10748 -0.10579 -0.14003 0.32954 0.13849 20 1PZ -0.00003 0.00001 0.00003 -0.00010 0.00003 21 9 H 1S 0.15109 -0.16811 0.23398 -0.26254 -0.14127 22 10 H 1S 0.12405 -0.21218 0.21790 -0.19469 0.26268 6 7 8 9 10 O O O O O Eigenvalues -- -0.55081 -0.52089 -0.45603 -0.43938 -0.43741 1 1 C 1S 0.01049 0.04939 -0.08354 0.05114 -0.00003 2 1PX -0.29692 0.01391 -0.00447 0.42188 0.00005 3 1PY -0.31279 -0.28825 -0.35716 -0.14975 -0.00040 4 1PZ -0.00006 -0.00018 -0.00040 -0.00010 0.55575 5 2 C 1S 0.01047 -0.04938 0.08356 0.05112 0.00004 6 1PX 0.29689 0.01398 -0.00461 -0.42188 -0.00010 7 1PY -0.31286 0.28819 0.35711 -0.14983 0.00029 8 1PZ 0.00003 -0.00015 -0.00036 -0.00011 0.55581 9 3 C 1S -0.01539 0.04076 0.03630 -0.00191 0.00005 10 1PX 0.11860 0.49604 -0.11080 -0.32813 -0.00004 11 1PY 0.44654 -0.03469 0.39254 0.12049 0.00010 12 1PZ 0.00013 -0.00006 -0.00011 -0.00005 0.43712 13 4 H 1S -0.11675 -0.16717 -0.31688 -0.23569 -0.00025 14 5 H 1S -0.28169 0.15349 -0.28829 -0.20855 -0.00015 15 6 H 1S -0.08489 -0.33752 0.11969 0.27501 0.00005 16 7 H 1S -0.11679 0.16716 0.31680 -0.23578 0.00017 17 8 C 1S -0.01538 -0.04077 -0.03631 -0.00190 -0.00006 18 1PX -0.11866 0.49597 -0.11072 0.32821 0.00004 19 1PY 0.44651 0.03473 -0.39249 0.12062 -0.00007 20 1PZ -0.00013 -0.00002 -0.00013 -0.00006 0.43721 21 9 H 1S -0.28166 -0.15351 0.28823 -0.20867 0.00007 22 10 H 1S -0.08494 0.33747 -0.11960 0.27507 0.00003 11 12 13 14 15 O V V V V Eigenvalues -- -0.35168 0.01104 0.07396 0.16136 0.18990 1 1 C 1S 0.00001 0.00000 0.00000 0.27642 0.02219 2 1PX -0.00002 0.00001 0.00004 0.58436 0.01557 3 1PY -0.00008 0.00011 0.00016 -0.02501 0.40270 4 1PZ 0.42477 -0.43719 -0.56531 0.00002 0.00014 5 2 C 1S 0.00001 0.00001 -0.00002 -0.27641 0.02227 6 1PX 0.00003 0.00003 -0.00004 0.58435 -0.01552 7 1PY -0.00003 -0.00007 0.00010 0.02496 0.40267 8 1PZ -0.42468 -0.43713 0.56537 0.00002 -0.00010 9 3 C 1S -0.00001 -0.00001 0.00002 -0.01006 0.09279 10 1PX -0.00004 -0.00003 0.00000 0.14125 0.02295 11 1PY -0.00016 -0.00017 -0.00009 -0.00653 0.32201 12 1PZ 0.56537 0.55580 0.42469 0.00000 0.00007 13 4 H 1S 0.00003 0.00003 -0.00004 0.05688 -0.39909 14 5 H 1S 0.00000 0.00000 0.00000 -0.09292 0.24192 15 6 H 1S 0.00001 0.00000 0.00000 0.22254 -0.08038 16 7 H 1S 0.00003 -0.00004 -0.00003 -0.05686 -0.39915 17 8 C 1S 0.00000 0.00000 0.00004 0.01005 0.09275 18 1PX 0.00008 -0.00007 0.00003 0.14128 -0.02287 19 1PY -0.00014 0.00014 -0.00006 0.00651 0.32198 20 1PZ -0.56531 0.55575 -0.42476 0.00002 -0.00005 21 9 H 1S 0.00000 0.00001 -0.00001 0.09293 0.24196 22 10 H 1S 0.00001 0.00000 -0.00002 -0.22257 -0.08042 16 17 18 19 20 V V V V V Eigenvalues -- 0.21343 0.21558 0.21592 0.23005 0.23271 1 1 C 1S -0.34748 -0.30426 0.25296 -0.01766 0.04033 2 1PX 0.00568 0.15740 -0.15794 0.03862 0.23901 3 1PY -0.22259 0.31803 -0.15907 0.14106 -0.13328 4 1PZ -0.00004 0.00007 -0.00006 0.00005 -0.00002 5 2 C 1S 0.34701 0.29703 0.26183 -0.01779 -0.04040 6 1PX 0.00539 0.15286 0.16218 -0.03849 0.23898 7 1PY 0.22276 -0.31356 -0.16749 0.14113 0.13316 8 1PZ 0.00000 0.00005 0.00006 -0.00005 0.00000 9 3 C 1S 0.12989 0.16883 -0.11627 0.42485 0.19091 10 1PX 0.16620 0.17245 -0.44668 -0.05240 -0.37579 11 1PY -0.08778 0.43064 -0.08129 -0.17535 0.07575 12 1PZ -0.00002 0.00013 -0.00003 -0.00005 0.00000 13 4 H 1S 0.45307 0.02182 -0.10083 -0.07541 0.15835 14 5 H 1S -0.26166 0.21038 0.18550 -0.39232 0.05613 15 6 H 1S 0.06503 0.00447 -0.33801 -0.32392 -0.46030 16 7 H 1S -0.45278 -0.01885 -0.10206 -0.07542 -0.15822 17 8 C 1S -0.12965 -0.16542 -0.12107 0.42470 -0.19113 18 1PX 0.16557 0.16006 0.45155 0.05214 -0.37573 19 1PY 0.08792 -0.42819 -0.09306 -0.17529 -0.07551 20 1PZ -0.00002 0.00011 0.00006 0.00006 -0.00003 21 9 H 1S 0.26136 -0.21550 0.17998 -0.39224 -0.05579 22 10 H 1S -0.06460 0.00475 -0.33815 -0.32359 0.46038 21 22 V V Eigenvalues -- 0.23404 0.24474 1 1 C 1S -0.30105 0.02301 2 1PX 0.24433 0.00014 3 1PY -0.09049 0.30118 4 1PZ -0.00001 0.00006 5 2 C 1S -0.30123 -0.02295 6 1PX -0.24450 0.00018 7 1PY -0.09053 -0.30121 8 1PZ -0.00001 0.00003 9 3 C 1S 0.14719 0.36564 10 1PX -0.14209 0.08199 11 1PY 0.30606 -0.16445 12 1PZ 0.00007 -0.00004 13 4 H 1S 0.33502 -0.21773 14 5 H 1S 0.18378 -0.41307 15 6 H 1S -0.24424 -0.15228 16 7 H 1S 0.33523 0.21770 17 8 C 1S 0.14730 -0.36577 18 1PX 0.14214 0.08197 19 1PY 0.30623 0.16442 20 1PZ -0.00004 -0.00004 21 9 H 1S 0.18387 0.41312 22 10 H 1S -0.24436 0.15238 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10539 2 1PX -0.01492 0.98043 3 1PY 0.06266 -0.03418 1.04932 4 1PZ 0.00002 -0.00001 0.00002 0.97856 5 2 C 1S 0.26359 0.47550 -0.02936 0.00000 1.10537 6 1PX -0.47551 -0.67120 0.02870 -0.00003 0.01491 7 1PY -0.02934 -0.02866 0.08300 0.00000 0.06266 8 1PZ -0.00002 -0.00005 -0.00002 0.25700 -0.00002 9 3 C 1S 0.32467 -0.27859 -0.42436 -0.00012 -0.00325 10 1PX 0.30646 -0.10997 -0.34971 -0.00013 -0.02089 11 1PY 0.41103 -0.33483 -0.37441 -0.00036 0.00643 12 1PZ 0.00012 -0.00013 -0.00036 0.96616 0.00001 13 4 H 1S 0.56172 -0.33144 0.73529 0.00017 -0.02343 14 5 H 1S 0.00424 0.01018 0.01694 0.00000 -0.02033 15 6 H 1S -0.01490 -0.00205 0.01065 0.00000 0.05298 16 7 H 1S -0.02343 -0.02470 0.00522 -0.00001 0.56171 17 8 C 1S -0.00325 -0.01264 0.01100 0.00000 0.32469 18 1PX 0.02089 0.03207 0.00253 -0.00001 -0.30644 19 1PY 0.00644 -0.01329 0.00860 0.00001 0.41104 20 1PZ 0.00000 0.00002 -0.00003 0.00570 -0.00012 21 9 H 1S -0.02033 -0.02743 0.00067 0.00000 0.00424 22 10 H 1S 0.05298 0.07933 -0.00772 0.00000 -0.01490 6 7 8 9 10 6 1PX 0.98044 7 1PY 0.03418 1.04932 8 1PZ 0.00000 -0.00001 0.97856 9 3 C 1S 0.01264 0.01100 0.00000 1.12018 10 1PX 0.03207 -0.00253 -0.00001 -0.03680 1.10352 11 1PY 0.01330 0.00860 -0.00001 -0.05116 -0.05240 12 1PZ 0.00001 0.00002 0.00570 -0.00001 -0.00001 13 4 H 1S 0.02470 0.00522 0.00002 -0.00909 -0.00393 14 5 H 1S 0.02742 0.00067 0.00000 0.55320 0.31631 15 6 H 1S -0.07932 -0.00772 -0.00001 0.55664 -0.80864 16 7 H 1S 0.33147 0.73527 -0.00008 0.03979 0.03297 17 8 C 1S 0.27858 -0.42439 0.00008 -0.01940 -0.01241 18 1PX -0.10993 0.34970 -0.00016 0.01240 0.00432 19 1PY 0.33481 -0.37442 0.00029 0.00787 0.00364 20 1PZ -0.00015 0.00027 0.96616 0.00002 0.00003 21 9 H 1S -0.01018 0.01694 0.00000 0.00204 0.01234 22 10 H 1S 0.00205 0.01064 0.00001 0.00667 0.00198 11 12 13 14 15 11 1PY 1.07861 12 1PZ 0.00002 1.02143 13 4 H 1S -0.02499 -0.00001 0.86234 14 5 H 1S -0.74843 -0.00019 0.08904 0.84848 15 6 H 1S 0.06285 -0.00002 -0.02250 -0.00071 0.85174 16 7 H 1S 0.04040 0.00005 -0.01268 0.00664 -0.01326 17 8 C 1S 0.00787 -0.00002 0.03979 0.00204 0.00667 18 1PX -0.00364 0.00004 -0.03297 -0.01234 -0.00198 19 1PY -0.02159 -0.00008 0.04039 0.00034 -0.00506 20 1PZ 0.00009 -0.25700 -0.00006 -0.00001 0.00000 21 9 H 1S 0.00035 0.00001 0.00664 0.03308 -0.00269 22 10 H 1S -0.00506 0.00000 -0.01326 -0.00269 0.00713 16 17 18 19 20 16 7 H 1S 0.86234 17 8 C 1S -0.00908 1.12016 18 1PX 0.00393 0.03680 1.10354 19 1PY -0.02499 -0.05116 0.05241 1.07861 20 1PZ 0.00002 0.00001 0.00000 -0.00001 1.02144 21 9 H 1S 0.08904 0.55319 -0.31633 -0.74844 0.00013 22 10 H 1S -0.02250 0.55663 0.80865 0.06281 0.00008 21 22 21 9 H 1S 0.84847 22 10 H 1S -0.00069 0.85174 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10539 2 1PX 0.00000 0.98043 3 1PY 0.00000 0.00000 1.04932 4 1PZ 0.00000 0.00000 0.00000 0.97856 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.10537 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.98044 7 1PY 0.00000 1.04932 8 1PZ 0.00000 0.00000 0.97856 9 3 C 1S 0.00000 0.00000 0.00000 1.12018 10 1PX 0.00000 0.00000 0.00000 0.00000 1.10352 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 1.07861 12 1PZ 0.00000 1.02143 13 4 H 1S 0.00000 0.00000 0.86234 14 5 H 1S 0.00000 0.00000 0.00000 0.84848 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.85174 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.86234 17 8 C 1S 0.00000 1.12016 18 1PX 0.00000 0.00000 1.10354 19 1PY 0.00000 0.00000 0.00000 1.07861 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.02144 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 0.84847 22 10 H 1S 0.00000 0.85174 Gross orbital populations: 1 1 1 C 1S 1.10539 2 1PX 0.98043 3 1PY 1.04932 4 1PZ 0.97856 5 2 C 1S 1.10537 6 1PX 0.98044 7 1PY 1.04932 8 1PZ 0.97856 9 3 C 1S 1.12018 10 1PX 1.10352 11 1PY 1.07861 12 1PZ 1.02143 13 4 H 1S 0.86234 14 5 H 1S 0.84848 15 6 H 1S 0.85174 16 7 H 1S 0.86234 17 8 C 1S 1.12016 18 1PX 1.10354 19 1PY 1.07861 20 1PZ 1.02144 21 9 H 1S 0.84847 22 10 H 1S 0.85174 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.113699 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.113695 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.323740 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.862345 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.848476 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851738 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 H 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 0.862345 0.000000 0.000000 0.000000 8 C 0.000000 4.323752 0.000000 0.000000 9 H 0.000000 0.000000 0.848474 0.000000 10 H 0.000000 0.000000 0.000000 0.851737 Mulliken charges: 1 1 C -0.113699 2 C -0.113695 3 C -0.323740 4 H 0.137655 5 H 0.151524 6 H 0.148262 7 H 0.137655 8 C -0.323752 9 H 0.151526 10 H 0.148263 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.023956 2 C 0.023960 3 C -0.023953 8 C -0.023963 APT charges: 1 1 C -0.088062 2 C -0.088044 3 C -0.417541 4 H 0.148766 5 H 0.158500 6 H 0.198333 7 H 0.148766 8 C -0.417557 9 H 0.158501 10 H 0.198335 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.060703 2 C 0.060722 3 C -0.060708 8 C -0.060721 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0724 Z= 0.0002 Tot= 0.0724 N-N= 7.070133765907D+01 E-N=-1.145176223369D+02 KE=-1.311514337456D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034463 -1.014460 2 O -0.940377 -0.918037 3 O -0.809667 -0.795592 4 O -0.676712 -0.666254 5 O -0.620609 -0.584014 6 O -0.550808 -0.482125 7 O -0.520891 -0.489633 8 O -0.456033 -0.443499 9 O -0.439384 -0.426610 10 O -0.437413 -0.402450 11 O -0.351685 -0.334897 12 V 0.011035 -0.246703 13 V 0.073958 -0.204909 14 V 0.161355 -0.165066 15 V 0.189897 -0.192031 16 V 0.213425 -0.227077 17 V 0.215576 -0.130187 18 V 0.215920 -0.165473 19 V 0.230051 -0.221621 20 V 0.232715 -0.178888 21 V 0.234042 -0.179221 22 V 0.244736 -0.191808 Total kinetic energy from orbitals=-1.311514337456D+01 Exact polarizability: 52.709 0.001 38.969 0.010 0.001 6.698 Approx polarizability: 31.954 0.001 31.702 0.006 0.001 4.226 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 --- -83.1564 -3.7720 -2.2624 -0.0009 0.0112 0.3063 Low frequencies --- 4.0260 283.3277 479.2276 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 1.6622570 1.5548832 6.0239266 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 -- -83.1547 283.3277 479.2276 Red. masses -- 1.5045 2.5507 1.1349 Frc consts -- 0.0061 0.1206 0.1536 IR Inten -- 0.0000 0.5852 7.9516 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.13 0.00 0.10 0.00 0.00 0.00 -0.07 2 6 0.00 0.00 0.13 0.00 0.10 0.00 0.00 0.00 -0.07 3 6 0.00 0.00 0.08 0.24 -0.07 0.00 0.00 0.00 0.04 4 1 0.00 0.00 -0.50 -0.11 0.03 0.00 0.00 0.00 0.22 5 1 0.00 0.00 0.46 0.49 0.02 0.00 0.00 0.00 -0.39 6 1 0.00 0.00 -0.11 0.23 -0.35 0.00 0.00 0.00 0.54 7 1 0.00 0.00 0.50 0.11 0.03 0.00 0.00 0.00 0.22 8 6 0.00 0.00 -0.08 -0.24 -0.07 0.00 0.00 0.00 0.04 9 1 0.00 0.00 -0.46 -0.49 0.02 0.00 0.00 0.00 -0.39 10 1 0.00 0.00 0.11 -0.23 -0.35 0.00 0.00 0.00 0.54 4 5 6 A A A Frequencies -- 559.2027 680.7167 910.5588 Red. masses -- 2.3532 1.3047 1.5080 Frc consts -- 0.4336 0.3562 0.7366 IR Inten -- 0.1810 0.0000 4.4430 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.19 0.00 0.00 0.00 0.12 0.08 -0.01 0.00 2 6 -0.13 -0.19 0.00 0.00 0.00 -0.12 -0.08 -0.01 0.00 3 6 0.08 0.06 0.00 0.00 0.00 -0.01 0.12 -0.02 0.00 4 1 -0.04 0.20 0.00 0.00 0.00 0.12 -0.03 -0.05 0.00 5 1 0.48 0.19 0.00 0.00 0.00 0.40 -0.37 -0.16 0.00 6 1 0.08 -0.35 0.00 0.00 0.00 -0.56 0.11 0.55 0.00 7 1 -0.04 -0.20 0.00 0.00 0.00 -0.12 0.03 -0.05 0.00 8 6 0.08 -0.06 0.00 0.00 0.00 0.01 -0.12 -0.02 0.00 9 1 0.48 -0.19 0.00 0.00 0.00 -0.40 0.37 -0.16 0.00 10 1 0.08 0.35 0.00 0.00 0.00 0.56 -0.11 0.55 0.00 7 8 9 A A A Frequencies -- 937.5157 985.4252 1042.0072 Red. masses -- 1.1598 1.4441 1.3553 Frc consts -- 0.6006 0.8262 0.8670 IR Inten -- 40.5158 0.0000 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.08 0.00 0.00 -0.14 0.00 0.00 -0.04 2 6 0.00 0.00 0.08 0.00 0.00 0.14 0.00 0.00 0.04 3 6 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 0.12 4 1 0.00 0.00 -0.62 0.00 0.00 0.66 0.00 0.00 -0.02 5 1 0.00 0.00 -0.25 0.00 0.00 0.20 0.00 0.00 -0.50 6 1 0.00 0.00 0.21 0.00 0.00 -0.06 0.00 0.00 -0.48 7 1 0.00 0.00 -0.62 0.00 0.00 -0.66 0.00 0.00 0.02 8 6 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 -0.12 9 1 0.00 0.00 -0.25 0.00 0.00 -0.20 0.00 0.00 0.51 10 1 0.00 0.00 0.21 0.00 0.00 0.06 0.00 0.00 0.48 10 11 12 A A A Frequencies -- 1043.9112 1048.9458 1132.8274 Red. masses -- 1.5816 1.3259 1.7289 Frc consts -- 1.0155 0.8596 1.3072 IR Inten -- 28.3820 157.4781 0.2439 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.08 0.00 0.00 0.00 0.03 0.14 -0.09 0.00 2 6 0.07 0.08 0.00 0.00 0.00 0.03 -0.14 -0.09 0.00 3 6 -0.12 0.04 0.00 0.00 0.00 -0.12 0.02 0.07 0.00 4 1 0.23 0.01 0.00 0.00 0.00 0.05 0.57 0.13 0.00 5 1 0.37 0.17 0.00 0.00 0.00 0.51 0.31 0.15 0.00 6 1 -0.09 -0.50 0.00 0.00 0.00 0.47 0.04 -0.02 0.00 7 1 0.23 -0.01 0.00 0.00 0.00 0.05 -0.57 0.13 0.00 8 6 -0.12 -0.04 0.00 0.00 0.00 -0.12 -0.02 0.07 0.00 9 1 0.37 -0.17 0.00 0.00 0.00 0.51 -0.31 0.15 0.00 10 1 -0.09 0.50 0.00 0.00 0.00 0.47 -0.04 -0.02 0.00 13 14 15 A A A Frequencies -- 1268.6031 1299.4588 1330.9082 Red. masses -- 1.1187 1.2651 1.1003 Frc consts -- 1.0608 1.2586 1.1483 IR Inten -- 0.5128 0.0111 10.2105 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.00 -0.08 0.05 0.00 -0.03 -0.03 0.00 2 6 0.04 0.02 0.00 0.08 0.05 0.00 -0.03 0.03 0.00 3 6 -0.01 0.06 0.00 0.02 -0.05 0.00 -0.02 -0.04 0.00 4 1 -0.58 -0.28 0.00 0.52 0.30 0.00 0.19 0.07 0.00 5 1 0.22 0.14 0.00 -0.30 -0.16 0.00 0.45 0.14 0.00 6 1 0.00 0.10 0.00 0.00 -0.11 0.00 0.00 0.49 0.00 7 1 -0.58 0.28 0.00 -0.52 0.30 0.00 0.19 -0.07 0.00 8 6 -0.01 -0.06 0.00 -0.02 -0.05 0.00 -0.02 0.04 0.00 9 1 0.22 -0.14 0.00 0.30 -0.16 0.00 0.45 -0.14 0.00 10 1 0.00 -0.10 0.00 0.00 -0.11 0.00 0.00 -0.49 0.00 16 17 18 A A A Frequencies -- 1351.5835 1774.7153 1778.2888 Red. masses -- 1.2904 9.0305 8.1765 Frc consts -- 1.3888 16.7578 15.2343 IR Inten -- 31.9677 0.2052 0.1431 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.01 0.00 0.37 0.32 0.00 0.24 0.34 0.00 2 6 0.09 0.01 0.00 -0.35 0.29 0.00 0.26 -0.36 0.00 3 6 -0.02 -0.07 0.00 -0.23 -0.32 0.00 -0.21 -0.30 0.00 4 1 0.12 0.08 0.00 0.02 0.22 0.00 -0.29 0.04 0.00 5 1 0.42 0.11 0.00 0.12 -0.19 0.00 0.11 -0.18 0.00 6 1 -0.01 0.53 0.00 -0.20 -0.01 0.00 -0.20 0.05 0.00 7 1 -0.12 0.08 0.00 -0.04 0.22 0.00 -0.28 -0.05 0.00 8 6 0.02 -0.07 0.00 0.22 -0.29 0.00 -0.23 0.32 0.00 9 1 -0.42 0.11 0.00 -0.11 -0.18 0.00 0.12 0.19 0.00 10 1 0.01 0.53 0.00 0.18 -0.01 0.00 -0.21 -0.05 0.00 19 20 21 A A A Frequencies -- 2719.7573 2722.3680 2744.8356 Red. masses -- 1.0798 1.0848 1.0820 Frc consts -- 4.7060 4.7370 4.8030 IR Inten -- 31.7210 1.2280 48.1381 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.00 0.00 -0.02 0.00 -0.02 0.04 0.00 2 6 0.01 0.02 0.00 0.00 -0.02 0.00 -0.02 -0.04 0.00 3 6 -0.04 0.03 0.00 -0.04 0.03 0.00 -0.03 0.02 0.00 4 1 -0.16 0.36 0.00 -0.13 0.28 0.00 0.24 -0.54 0.00 5 1 0.13 -0.42 0.00 0.14 -0.44 0.00 0.07 -0.24 0.00 6 1 0.39 0.01 0.00 0.43 0.01 0.00 0.30 0.01 0.00 7 1 -0.16 -0.36 0.00 0.13 0.29 0.00 0.24 0.54 0.00 8 6 -0.04 -0.03 0.00 0.04 0.03 0.00 -0.03 -0.02 0.00 9 1 0.13 0.42 0.00 -0.14 -0.44 0.00 0.07 0.24 0.00 10 1 0.39 -0.01 0.00 -0.43 0.01 0.00 0.30 -0.01 0.00 22 23 24 A A A Frequencies -- 2754.3248 2782.7124 2789.2726 Red. masses -- 1.0849 1.0552 1.0544 Frc consts -- 4.8493 4.8143 4.8331 IR Inten -- 134.3777 142.0068 73.8304 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.02 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.03 -0.02 0.00 0.03 0.04 0.00 -0.03 -0.04 0.00 4 1 -0.26 0.58 0.00 0.02 -0.04 0.00 -0.01 0.02 0.00 5 1 -0.06 0.20 0.00 0.18 -0.46 0.00 -0.17 0.46 0.00 6 1 -0.22 0.00 0.00 -0.51 0.02 0.00 0.51 -0.02 0.00 7 1 0.26 0.58 0.00 0.02 0.04 0.00 0.01 0.02 0.00 8 6 -0.03 -0.02 0.00 0.03 -0.04 0.00 0.03 -0.04 0.00 9 1 0.06 0.20 0.00 0.17 0.46 0.00 0.17 0.46 0.00 10 1 0.23 0.00 0.00 -0.50 -0.02 0.00 -0.51 -0.02 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 54.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 87.16954 307.73491 394.90445 X 1.00000 0.00000 -0.00017 Y 0.00000 1.00000 -0.00002 Z 0.00017 0.00002 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.99362 0.28146 0.21933 Rotational constants (GHZ): 20.70380 5.86460 4.57007 1 imaginary frequencies ignored. Zero-point vibrational energy 205880.3 (Joules/Mol) 49.20657 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 407.64 689.50 804.57 979.40 1310.09 (Kelvin) 1348.87 1417.81 1499.21 1501.95 1509.20 1629.88 1825.23 1869.63 1914.88 1944.62 2553.42 2558.56 3913.12 3916.88 3949.20 3962.85 4003.70 4013.14 Zero-point correction= 0.078416 (Hartree/Particle) Thermal correction to Energy= 0.082533 Thermal correction to Enthalpy= 0.083477 Thermal correction to Gibbs Free Energy= 0.052311 Sum of electronic and zero-point Energies= 0.125330 Sum of electronic and thermal Energies= 0.129447 Sum of electronic and thermal Enthalpies= 0.130391 Sum of electronic and thermal Free Energies= 0.099225 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 51.790 14.153 65.594 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 23.875 Vibrational 50.012 8.191 3.835 Vibration 1 0.682 1.705 1.514 Vibration 2 0.836 1.296 0.712 Vibration 3 0.915 1.120 0.525 Q Log10(Q) Ln(Q) Total Bot 0.868264D-24 -24.061348 -55.403301 Total V=0 0.101689D+13 12.007273 27.647768 Vib (Bot) 0.150896D-35 -35.821323 -82.481645 Vib (Bot) 1 0.677388D+00 -0.169163 -0.389511 Vib (Bot) 2 0.349223D+00 -0.456897 -1.052044 Vib (Bot) 3 0.278152D+00 -0.555718 -1.279589 Vib (V=0) 0.176725D+01 0.247298 0.569424 Vib (V=0) 1 0.134193D+01 0.127731 0.294112 Vib (V=0) 2 0.110988D+01 0.045277 0.104254 Vib (V=0) 3 0.107216D+01 0.030260 0.069676 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.368437D+05 4.566363 10.514440 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001733 -0.000027058 0.000002982 2 6 0.000044887 0.000021653 -0.000006818 3 6 -0.000018714 0.000019003 0.000000361 4 1 0.000001332 0.000005015 -0.000000393 5 1 -0.000001525 0.000004675 0.000000220 6 1 -0.000000919 0.000002221 -0.000000216 7 1 0.000001551 0.000016686 0.000003875 8 6 -0.000025953 -0.000048208 -0.000006230 9 1 0.000005414 0.000001272 0.000002949 10 1 -0.000004340 0.000004741 0.000003268 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048208 RMS 0.000015776 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000048814 RMS 0.000011763 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 --- -0.00095 0.01859 0.02024 0.02610 0.02669 Eigenvalues --- 0.04663 0.04663 0.08556 0.08612 0.10521 Eigenvalues --- 0.10524 0.11166 0.11553 0.13746 0.16950 Eigenvalues --- 0.26849 0.26927 0.27687 0.27893 0.28078 Eigenvalues --- 0.28149 0.43038 0.77072 0.78361 Eigenvalue 1 is -9.48D-04 should be greater than 0.000000 Eigenvector: D2 D4 D1 D3 D7 1 -0.51728 -0.49950 -0.49949 -0.48171 -0.02237 D11 D8 D12 D10 D6 1 -0.02236 -0.01125 -0.01125 0.00754 0.00753 Angle between quadratic step and forces= 79.67 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00022539 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77481 -0.00002 0.00000 -0.00005 -0.00005 2.77476 R2 2.52338 -0.00003 0.00000 -0.00004 -0.00004 2.52334 R3 2.06847 0.00001 0.00000 0.00003 0.00003 2.06849 R4 2.06845 0.00001 0.00000 0.00005 0.00005 2.06849 R5 2.52327 0.00005 0.00000 0.00007 0.00007 2.52334 R6 2.04228 0.00000 0.00000 -0.00001 -0.00001 2.04228 R7 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R8 2.04228 0.00000 0.00000 -0.00001 -0.00001 2.04228 R9 2.04158 0.00000 0.00000 0.00001 0.00001 2.04158 A1 2.18676 0.00000 0.00000 -0.00001 -0.00001 2.18676 A2 1.99527 0.00000 0.00000 0.00000 0.00000 1.99527 A3 2.10115 0.00000 0.00000 0.00001 0.00001 2.10116 A4 1.99531 -0.00001 0.00000 -0.00004 -0.00004 1.99527 A5 2.18676 0.00000 0.00000 0.00000 0.00000 2.18676 A6 2.10111 0.00001 0.00000 0.00005 0.00005 2.10116 A7 2.16101 0.00000 0.00000 -0.00002 -0.00002 2.16099 A8 2.14751 0.00000 0.00000 -0.00001 -0.00001 2.14751 A9 1.97466 0.00000 0.00000 0.00003 0.00003 1.97469 A10 2.16105 0.00000 0.00000 -0.00006 -0.00006 2.16099 A11 2.14755 0.00000 0.00000 -0.00005 -0.00005 2.14751 A12 1.97458 0.00001 0.00000 0.00010 0.00010 1.97469 D1 3.14122 0.00000 0.00000 -0.00047 -0.00047 3.14075 D2 -0.00048 0.00000 0.00000 -0.00039 -0.00039 -0.00087 D3 -0.00036 0.00000 0.00000 -0.00046 -0.00046 -0.00081 D4 3.14112 0.00000 0.00000 -0.00038 -0.00038 3.14075 D5 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D6 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D7 3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14155 D8 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D9 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D10 -3.14148 0.00000 0.00000 -0.00010 -0.00010 -3.14158 D11 3.14148 0.00000 0.00000 0.00008 0.00008 3.14155 D12 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000633 0.001800 YES RMS Displacement 0.000225 0.001200 YES Predicted change in Energy=-6.024145D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4684 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3353 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0946 -DE/DX = 0.0 ! ! R4 R(2,7) 1.0946 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3353 -DE/DX = 0.0 ! ! R6 R(3,5) 1.0807 -DE/DX = 0.0 ! ! R7 R(3,6) 1.0804 -DE/DX = 0.0 ! ! R8 R(8,9) 1.0807 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0804 -DE/DX = 0.0 ! ! A1 A(2,1,3) 125.2924 -DE/DX = 0.0 ! ! A2 A(2,1,4) 114.3207 -DE/DX = 0.0 ! ! A3 A(3,1,4) 120.387 -DE/DX = 0.0 ! ! A4 A(1,2,7) 114.3231 -DE/DX = 0.0 ! ! A5 A(1,2,8) 125.2922 -DE/DX = 0.0 ! ! A6 A(7,2,8) 120.3847 -DE/DX = 0.0 ! ! A7 A(1,3,5) 123.8169 -DE/DX = 0.0 ! ! A8 A(1,3,6) 123.0434 -DE/DX = 0.0 ! ! A9 A(5,3,6) 113.1397 -DE/DX = 0.0 ! ! A10 A(2,8,9) 123.8192 -DE/DX = 0.0 ! ! A11 A(2,8,10) 123.0457 -DE/DX = 0.0 ! ! A12 A(9,8,10) 113.1352 -DE/DX = 0.0 ! ! D1 D(3,1,2,7) 179.9787 -DE/DX = 0.0 ! ! D2 D(3,1,2,8) -0.0278 -DE/DX = 0.0 ! ! D3 D(4,1,2,7) -0.0204 -DE/DX = 0.0 ! ! D4 D(4,1,2,8) 179.9731 -DE/DX = 0.0 ! ! D5 D(2,1,3,5) -0.0001 -DE/DX = 0.0 ! ! D6 D(2,1,3,6) -179.9995 -DE/DX = 0.0 ! ! D7 D(4,1,3,5) 179.999 -DE/DX = 0.0 ! ! D8 D(4,1,3,6) -0.0005 -DE/DX = 0.0 ! ! D9 D(1,2,8,9) 0.0003 -DE/DX = 0.0 ! ! D10 D(1,2,8,10) -179.9935 -DE/DX = 0.0 ! ! D11 D(7,2,8,9) 179.9934 -DE/DX = 0.0 ! ! D12 D(7,2,8,10) -0.0003 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-267|Freq|RPM6|ZDO|C4H6|ST3515|23-Jan-2018|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,0.734166,0.579276,0.000021|C,-0.7342,0.579251,-0 .000032|C,1.505662,-0.510616,0.000335|H,1.184947,1.57673,-0.000209|H,1 .120304,-1.520308,0.000587|H,2.585188,-0.468203,0.00037|H,-1.185052,1. 57666,0.00006|C,-1.505623,-0.510622,-0.000302|H,-1.120269,-1.520314,-0 .000508|H,-2.585149,-0.468291,-0.000435||Version=EM64W-G09RevD.01|Stat e=1-A|HF=0.0469142|RMSD=1.196e-009|RMSF=1.578e-005|ZeroPoint=0.0784157 |Thermal=0.0825325|Dipole=-0.0000172,0.0284782,-0.0000591|DipoleDeriv= 0.0466145,0.0484654,0.0000183,0.0766591,-0.1902368,0.000035,0.000017,- 0.0000084,-0.1205643,0.0466504,-0.0484463,0.0000245,-0.0766196,-0.1902 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