Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11232. 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 12-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\wcc14\Desktop\Yr3 Computational-Tranistion State\Exerc ise 1\BUTADIENE (OPTIMISE TO MINIMUM) wcc14gee.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 -0.85099 -1.50618 0.6282 C -0.85519 1.50441 0.62862 C -1.53971 0.73244 -0.21918 C -1.5394 -0.73589 -0.21797 H -0.87929 -2.58561 0.59938 H -0.21811 1.11764 1.41225 H -2.16797 1.18239 -0.9943 H -2.17059 -1.18738 -0.9898 H -0.88393 2.58378 0.59799 H -0.21075 -1.11785 1.40849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.3354 estimate D2E/DX2 ! ! R2 R(1,5) 1.0802 estimate D2E/DX2 ! ! R3 R(1,10) 1.0815 estimate D2E/DX2 ! ! R4 R(2,3) 1.3354 estimate D2E/DX2 ! ! R5 R(2,6) 1.0815 estimate D2E/DX2 ! ! R6 R(2,9) 1.0802 estimate D2E/DX2 ! ! R7 R(3,4) 1.4683 estimate D2E/DX2 ! ! R8 R(3,7) 1.0945 estimate D2E/DX2 ! ! R9 R(4,8) 1.0945 estimate D2E/DX2 ! ! A1 A(4,1,5) 123.0935 estimate D2E/DX2 ! ! A2 A(4,1,10) 123.7279 estimate D2E/DX2 ! ! A3 A(5,1,10) 113.1785 estimate D2E/DX2 ! ! A4 A(3,2,6) 123.7283 estimate D2E/DX2 ! ! A5 A(3,2,9) 123.0938 estimate D2E/DX2 ! ! A6 A(6,2,9) 113.178 estimate D2E/DX2 ! ! A7 A(2,3,4) 125.2718 estimate D2E/DX2 ! ! A8 A(2,3,7) 120.4102 estimate D2E/DX2 ! ! A9 A(4,3,7) 114.3179 estimate D2E/DX2 ! ! A10 A(1,4,3) 125.272 estimate D2E/DX2 ! ! A11 A(1,4,8) 120.4103 estimate D2E/DX2 ! ! A12 A(3,4,8) 114.3177 estimate D2E/DX2 ! ! D1 D(5,1,4,3) 179.7869 estimate D2E/DX2 ! ! D2 D(5,1,4,8) -0.0858 estimate D2E/DX2 ! ! D3 D(10,1,4,3) -0.2421 estimate D2E/DX2 ! ! D4 D(10,1,4,8) 179.8852 estimate D2E/DX2 ! ! D5 D(6,2,3,4) 0.243 estimate D2E/DX2 ! ! D6 D(6,2,3,7) -179.8973 estimate D2E/DX2 ! ! D7 D(9,2,3,4) -179.7776 estimate D2E/DX2 ! ! D8 D(9,2,3,7) 0.0822 estimate D2E/DX2 ! ! D9 D(2,3,4,1) -0.243 estimate D2E/DX2 ! ! D10 D(2,3,4,8) 179.6366 estimate D2E/DX2 ! ! D11 D(7,3,4,1) 179.8898 estimate D2E/DX2 ! ! D12 D(7,3,4,8) -0.2307 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 -0.850985 -1.506184 0.628202 2 6 0 -0.855194 1.504413 0.628624 3 6 0 -1.539706 0.732441 -0.219181 4 6 0 -1.539404 -0.735893 -0.217966 5 1 0 -0.879291 -2.585607 0.599379 6 1 0 -0.218105 1.117641 1.412252 7 1 0 -2.167966 1.182393 -0.994299 8 1 0 -2.170594 -1.187380 -0.989804 9 1 0 -0.883928 2.583776 0.597993 10 1 0 -0.210747 -1.117849 1.408494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.010600 0.000000 3 C 2.490750 1.335392 0.000000 4 C 1.335391 2.490749 1.468335 0.000000 5 H 1.080179 4.090196 3.480751 2.127262 0.000000 6 H 2.810646 1.081456 2.134615 2.799827 3.848633 7 H 3.405201 2.112095 1.094521 2.162777 4.289326 8 H 2.112095 3.405192 2.162774 1.094521 2.479517 9 H 4.090204 1.080180 2.127266 3.480753 5.169385 10 H 1.081464 2.810652 2.799827 2.134618 1.804420 6 7 8 9 10 6 H 0.000000 7 H 3.098006 0.000000 8 H 3.859431 2.369779 0.000000 9 H 1.804408 2.479520 4.289315 0.000000 10 H 2.235505 3.859434 3.098010 3.848651 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 -1.505301 -0.510699 -0.000288 2 6 0 1.505299 -0.510702 0.000951 3 6 0 0.734167 0.579537 -0.001463 4 6 0 -0.734166 0.579539 0.000187 5 1 0 -2.584690 -0.469646 0.004341 6 1 0 1.117745 -1.520330 0.000611 7 1 0 1.184890 1.576946 -0.002661 8 1 0 -1.184880 1.576945 0.004018 9 1 0 2.584696 -0.469645 0.003128 10 1 0 -1.117751 -1.520323 -0.005766 --------------------------------------------------------------------- Rotational constants (GHZ): 20.6919153 5.8674682 4.5712440 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.844607000241 -0.965081882461 -0.000543744272 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 2.844601960169 -0.965086392271 0.001798024878 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 1.387375001548 1.095167070723 -0.002764768453 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -1.387373385916 1.095170398245 0.000354043373 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 -4.884355401850 -0.887503210562 0.008203632134 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 2.112232629796 -2.873008260805 0.001155222747 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 2.239117227743 2.979995366773 -0.005028568500 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 -2.239097760118 2.979994104369 0.007593862712 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 4.884366756279 -0.887499887132 0.005910734827 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 -2.112242905206 -2.872993278056 -0.010896217079 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 70.7026203471 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) = 0.469158532889E-01 A.U. after 12 cycles NFock= 11 Conv=0.45D-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 -0.94020 -0.80962 -0.67657 -0.62065 Alpha occ. eigenvalues -- -0.55073 -0.52091 -0.45594 -0.43947 -0.43738 Alpha occ. eigenvalues -- -0.35165 Alpha virt. eigenvalues -- 0.01102 0.07394 0.16137 0.18985 0.21343 Alpha virt. eigenvalues -- 0.21551 0.21597 0.22988 0.23276 0.23400 Alpha virt. eigenvalues -- 0.24465 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03446 -0.94020 -0.80962 -0.67657 -0.62065 1 1 C 1S 0.37182 0.47540 0.36571 0.23659 -0.05447 2 1PX 0.11236 0.02026 -0.09048 -0.13523 0.36379 3 1PY 0.10747 0.10592 -0.13994 -0.32927 -0.13825 4 1PZ 0.00002 0.00012 -0.00012 -0.00059 -0.00157 5 2 C 1S 0.37182 -0.47540 0.36571 -0.23658 -0.05447 6 1PX -0.11236 0.02026 0.09049 -0.13523 -0.36379 7 1PY 0.10747 -0.10592 -0.13994 0.32927 -0.13825 8 1PZ -0.00023 0.00020 0.00011 -0.00075 -0.00057 9 3 C 1S 0.50463 -0.32715 -0.29110 0.30670 0.01048 10 1PX -0.05722 -0.22299 0.22186 0.16545 -0.30691 11 1PY -0.09628 0.10783 -0.24431 0.13923 -0.30630 12 1PZ 0.00040 -0.00026 0.00007 -0.00054 -0.00009 13 4 C 1S 0.50463 0.32715 -0.29110 -0.30670 0.01048 14 1PX 0.05723 -0.22299 -0.22186 0.16544 0.30690 15 1PY -0.09628 -0.10783 -0.24431 -0.13923 -0.30630 16 1PZ -0.00004 0.00011 -0.00008 -0.00087 -0.00135 17 5 H 1S 0.12394 0.21220 0.21798 0.19515 -0.26280 18 6 H 1S 0.15109 -0.16790 0.23384 -0.26208 0.14147 19 7 H 1S 0.17939 -0.14410 -0.20650 0.26407 -0.26150 20 8 H 1S 0.17939 0.14410 -0.20650 -0.26407 -0.26150 21 9 H 1S 0.12394 -0.21220 0.21798 -0.19515 -0.26280 22 10 H 1S 0.15109 0.16789 0.23384 0.26207 0.14148 6 7 8 9 10 O O O O O Eigenvalues -- -0.55073 -0.52091 -0.45594 -0.43947 -0.43738 1 1 C 1S -0.01545 0.04088 -0.03601 -0.00184 0.00066 2 1PX 0.11837 0.49591 0.11110 -0.32683 0.02828 3 1PY 0.44663 -0.03439 -0.39275 0.11995 -0.00915 4 1PZ 0.00122 -0.00302 -0.00006 0.03697 0.43556 5 2 C 1S -0.01545 -0.04088 0.03601 -0.00192 -0.00036 6 1PX -0.11837 0.49591 0.11113 0.32694 -0.02683 7 1PY 0.44663 0.03440 0.39276 0.11971 -0.01160 8 1PZ -0.00068 0.00044 0.00289 0.03565 0.43567 9 3 C 1S 0.01062 -0.04917 -0.08335 0.05107 -0.00399 10 1PX 0.29688 0.01405 0.00463 -0.42066 0.03378 11 1PY -0.31278 0.28839 -0.35692 -0.14912 0.01550 12 1PZ 0.00042 -0.00123 0.00456 0.04459 0.55399 13 4 C 1S 0.01062 0.04917 0.08335 0.05099 -0.00495 14 1PX -0.29688 0.01403 0.00469 0.42076 -0.03250 15 1PY -0.31277 -0.28839 0.35690 -0.14976 0.00809 16 1PZ 0.00038 -0.00226 0.00367 0.04336 0.55409 17 5 H 1S -0.08515 -0.33731 -0.11939 0.27392 -0.02195 18 6 H 1S -0.28165 -0.15373 -0.28853 -0.20804 0.01813 19 7 H 1S -0.11669 0.16740 -0.31659 -0.23482 0.02120 20 8 H 1S -0.11668 -0.16740 0.31657 -0.23523 0.01660 21 9 H 1S -0.08515 0.33730 0.11942 0.27389 -0.02224 22 10 H 1S -0.28165 0.15373 0.28851 -0.20828 0.01556 11 12 13 14 15 O V V V V Eigenvalues -- -0.35165 0.01102 0.07394 0.16137 0.18985 1 1 C 1S 0.00001 -0.00006 0.00015 -0.00998 0.09181 2 1PX -0.00258 0.00217 0.00188 0.14114 0.02238 3 1PY 0.00242 -0.00209 -0.00141 -0.00647 0.32295 4 1PZ -0.56533 0.55579 0.42471 -0.00133 0.00099 5 2 C 1S 0.00025 0.00019 0.00027 0.00998 0.09182 6 1PX -0.00171 -0.00121 0.00066 0.14115 -0.02237 7 1PY 0.00024 0.00066 0.00013 0.00648 0.32295 8 1PZ 0.56534 0.55580 -0.42472 0.00096 0.00006 9 3 C 1S 0.00008 -0.00001 -0.00079 -0.27648 0.02192 10 1PX -0.00012 0.00024 0.00072 0.58440 -0.01577 11 1PY 0.00069 -0.00067 0.00111 0.02506 0.40212 12 1PZ 0.42472 -0.43713 0.56534 -0.00090 -0.00118 13 4 C 1S -0.00015 0.00010 0.00069 0.27648 0.02192 14 1PX -0.00091 -0.00120 -0.00036 0.58440 0.01578 15 1PY 0.00047 0.00114 0.00146 -0.02506 0.40212 16 1PZ -0.42472 -0.43713 -0.56534 -0.00041 0.00129 17 5 H 1S 0.00033 0.00019 0.00041 0.22231 -0.07989 18 6 H 1S 0.00034 -0.00017 0.00039 0.09317 0.24334 19 7 H 1S 0.00017 -0.00002 -0.00028 -0.05692 -0.39842 20 8 H 1S -0.00082 0.00055 -0.00051 0.05693 -0.39843 21 9 H 1S -0.00046 0.00012 -0.00053 -0.22231 -0.07989 22 10 H 1S -0.00041 -0.00019 -0.00035 -0.09317 0.24335 16 17 18 19 20 V V V V V Eigenvalues -- 0.21343 0.21551 0.21597 0.22988 0.23276 1 1 C 1S -0.12818 -0.16860 0.12096 0.42159 0.19069 2 1PX -0.16320 -0.16757 0.44882 -0.05152 -0.37628 3 1PY 0.09417 -0.42864 0.08703 -0.18069 0.07470 4 1PZ 0.00106 -0.00102 -0.00171 -0.00049 0.00171 5 2 C 1S 0.12815 0.16867 0.12090 0.42157 -0.19072 6 1PX -0.16318 -0.16773 -0.44877 0.05155 -0.37631 7 1PY -0.09416 0.42867 0.08687 -0.18070 -0.07478 8 1PZ -0.00017 -0.00062 -0.00101 0.00024 -0.00064 9 3 C 1S -0.34272 -0.30570 -0.25761 -0.01070 -0.04112 10 1PX -0.00350 -0.15571 -0.16035 -0.03316 0.23859 11 1PY -0.22691 0.31180 0.16402 0.14300 0.13330 12 1PZ -0.00002 -0.00075 -0.00036 -0.00039 -0.00004 13 4 C 1S 0.34273 0.30560 -0.25771 -0.01070 0.04120 14 1PX -0.00351 -0.15565 0.16042 0.03316 0.23853 15 1PY 0.22689 -0.31173 0.16415 0.14307 -0.13327 16 1PZ 0.00070 0.00019 0.00024 0.00043 -0.00094 17 5 H 1S -0.06380 -0.00049 0.33619 -0.32125 -0.46051 18 6 H 1S -0.26533 0.20993 -0.18472 -0.39389 -0.05610 19 7 H 1S 0.45237 0.02768 0.10114 -0.08325 -0.15766 20 8 H 1S -0.45237 -0.02765 0.10112 -0.08330 0.15756 21 9 H 1S 0.06380 0.00060 0.33621 -0.32125 0.46055 22 10 H 1S 0.26536 -0.21002 -0.18463 -0.39390 0.05605 21 22 V V Eigenvalues -- 0.23400 0.24465 1 1 C 1S 0.15498 0.36566 2 1PX -0.14372 0.08224 3 1PY 0.30217 -0.16331 4 1PZ 0.00156 -0.00100 5 2 C 1S 0.15495 -0.36569 6 1PX 0.14363 0.08225 7 1PY 0.30215 0.16335 8 1PZ -0.00001 0.00017 9 3 C 1S -0.30129 -0.02298 10 1PX -0.24494 0.00026 11 1PY -0.08850 -0.30224 12 1PZ -0.00002 0.00022 13 4 C 1S -0.30128 0.02296 14 1PX 0.24500 0.00027 15 1PY -0.08855 0.30223 16 1PZ -0.00094 0.00070 17 5 H 1S -0.25042 -0.15255 18 6 H 1S 0.17622 0.41224 19 7 H 1S 0.33415 0.21857 20 8 H 1S 0.33421 -0.21855 21 9 H 1S -0.25031 0.15256 22 10 H 1S 0.17626 -0.41219 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12030 2 1PX -0.03685 1.10351 3 1PY -0.05124 -0.05234 1.07854 4 1PZ 0.00008 -0.00029 0.00040 1.02139 5 2 C 1S -0.01949 -0.01249 0.00799 -0.00027 1.12030 6 1PX 0.01249 0.00439 -0.00376 0.00072 0.03685 7 1PY 0.00799 0.00375 -0.02177 -0.00063 -0.05124 8 1PZ 0.00011 -0.00094 0.00102 -0.25706 0.00017 9 3 C 1S -0.00327 -0.02088 0.00644 0.00015 0.32464 10 1PX 0.01265 0.03203 0.01332 -0.00024 0.27849 11 1PY 0.01100 -0.00254 0.00861 0.00011 -0.42438 12 1PZ -0.00001 0.00003 -0.00011 0.00569 0.00092 13 4 C 1S 0.32464 0.30611 0.41128 -0.00016 -0.00327 14 1PX -0.27849 -0.10967 -0.33496 0.00186 -0.01265 15 1PY -0.42438 -0.34941 -0.37475 -0.00246 0.01100 16 1PZ -0.00015 0.00311 -0.00318 0.96612 0.00003 17 5 H 1S 0.55695 -0.80851 0.06177 0.00320 0.00670 18 6 H 1S 0.00204 0.01240 0.00032 0.00007 0.55290 19 7 H 1S 0.03977 0.03292 0.04045 0.00019 -0.00907 20 8 H 1S -0.00907 -0.00392 -0.02503 -0.00009 0.03977 21 9 H 1S 0.00670 0.00202 -0.00509 0.00009 0.55694 22 10 H 1S 0.55290 0.31742 -0.74815 -0.00379 0.00204 6 7 8 9 10 6 1PX 1.10351 7 1PY 0.05234 1.07854 8 1PZ -0.00006 -0.00006 1.02139 9 3 C 1S -0.30611 0.41128 -0.00119 1.10540 10 1PX -0.10967 0.33495 -0.00098 0.01495 0.98047 11 1PY 0.34940 -0.37476 0.00244 0.06264 0.03419 12 1PZ -0.00221 0.00169 0.96614 -0.00024 0.00004 13 4 C 1S 0.02088 0.00644 -0.00004 0.26358 -0.47551 14 1PX 0.03203 -0.01332 0.00033 0.47551 -0.67120 15 1PY 0.00254 0.00861 -0.00035 -0.02935 0.02867 16 1PZ -0.00022 0.00018 0.00569 -0.00107 0.00171 17 5 H 1S -0.00201 -0.00509 -0.00001 0.05295 -0.07930 18 6 H 1S -0.31743 -0.74815 0.00008 0.00425 -0.01018 19 7 H 1S 0.00392 -0.02503 0.00010 0.56175 0.33148 20 8 H 1S -0.03292 0.04044 -0.00077 -0.02341 0.02468 21 9 H 1S 0.80852 0.06178 0.00123 -0.01492 0.00199 22 10 H 1S -0.01240 0.00032 -0.00007 -0.02038 0.02751 11 12 13 14 15 11 1PY 1.04932 12 1PZ -0.00003 0.97861 13 4 C 1S -0.02935 0.00012 1.10540 14 1PX -0.02867 0.00038 -0.01495 0.98046 15 1PY 0.08299 -0.00013 0.06264 -0.03419 1.04931 16 1PZ 0.00015 0.25706 0.00005 -0.00014 0.00035 17 5 H 1S -0.00772 -0.00008 -0.01492 -0.00199 0.01070 18 6 H 1S 0.01689 -0.00016 -0.02038 -0.02751 0.00067 19 7 H 1S 0.73525 -0.00076 -0.02341 -0.02468 0.00522 20 8 H 1S 0.00522 0.00029 0.56175 -0.33147 0.73524 21 9 H 1S 0.01070 0.00008 0.05295 0.07930 -0.00772 22 10 H 1S 0.00067 0.00009 0.00425 0.01018 0.01689 16 17 18 19 20 16 1PZ 0.97861 17 5 H 1S 0.00010 0.85169 18 6 H 1S 0.00010 -0.00271 0.84844 19 7 H 1S 0.00005 -0.01325 0.08906 0.86233 20 8 H 1S 0.00289 -0.02241 0.00666 -0.01267 0.86233 21 9 H 1S -0.00026 0.00711 -0.00084 -0.02241 -0.01325 22 10 H 1S -0.00012 -0.00085 0.03343 0.00666 0.08906 21 22 21 9 H 1S 0.85169 22 10 H 1S -0.00271 0.84844 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12030 2 1PX 0.00000 1.10351 3 1PY 0.00000 0.00000 1.07854 4 1PZ 0.00000 0.00000 0.00000 1.02139 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.12030 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 1.10351 7 1PY 0.00000 1.07854 8 1PZ 0.00000 0.00000 1.02139 9 3 C 1S 0.00000 0.00000 0.00000 1.10540 10 1PX 0.00000 0.00000 0.00000 0.00000 0.98047 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 1.04932 12 1PZ 0.00000 0.97861 13 4 C 1S 0.00000 0.00000 1.10540 14 1PX 0.00000 0.00000 0.00000 0.98046 15 1PY 0.00000 0.00000 0.00000 0.00000 1.04931 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 0.97861 17 5 H 1S 0.00000 0.85169 18 6 H 1S 0.00000 0.00000 0.84844 19 7 H 1S 0.00000 0.00000 0.00000 0.86233 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.86233 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 0.85169 22 10 H 1S 0.00000 0.84844 Gross orbital populations: 1 1 1 C 1S 1.12030 2 1PX 1.10351 3 1PY 1.07854 4 1PZ 1.02139 5 2 C 1S 1.12030 6 1PX 1.10351 7 1PY 1.07854 8 1PZ 1.02139 9 3 C 1S 1.10540 10 1PX 0.98047 11 1PY 1.04932 12 1PZ 0.97861 13 4 C 1S 1.10540 14 1PX 0.98046 15 1PY 1.04931 16 1PZ 0.97861 17 5 H 1S 0.85169 18 6 H 1S 0.84844 19 7 H 1S 0.86233 20 8 H 1S 0.86233 21 9 H 1S 0.85169 22 10 H 1S 0.84844 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.323743 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.323743 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.113788 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.113790 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.851693 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848443 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 0.862333 0.000000 0.000000 0.000000 8 H 0.000000 0.862332 0.000000 0.000000 9 H 0.000000 0.000000 0.851693 0.000000 10 H 0.000000 0.000000 0.000000 0.848442 Mulliken charges: 1 1 C -0.323743 2 C -0.323743 3 C -0.113788 4 C -0.113790 5 H 0.148307 6 H 0.151557 7 H 0.137667 8 H 0.137668 9 H 0.148307 10 H 0.151558 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023878 2 C -0.023879 3 C 0.023879 4 C 0.023878 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0704 Z= 0.0019 Tot= 0.0704 N-N= 7.070262034712D+01 E-N=-1.145216183138D+02 KE=-1.311462229805D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034459 -1.014458 2 O -0.940199 -0.917859 3 O -0.809616 -0.795561 4 O -0.676570 -0.666175 5 O -0.620650 -0.584082 6 O -0.550731 -0.482102 7 O -0.520908 -0.489643 8 O -0.455944 -0.443418 9 O -0.439470 -0.426548 10 O -0.437381 -0.402581 11 O -0.351654 -0.334882 12 V 0.011024 -0.246716 13 V 0.073944 -0.204922 14 V 0.161369 -0.165049 15 V 0.189851 -0.192053 16 V 0.213434 -0.226818 17 V 0.215515 -0.130673 18 V 0.215968 -0.165382 19 V 0.229882 -0.221452 20 V 0.232761 -0.178835 21 V 0.234000 -0.179636 22 V 0.244652 -0.191751 Total kinetic energy from orbitals=-1.311462229805D+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 0.000186192 0.000324871 0.000111421 2 6 0.000179355 -0.000322919 0.000113934 3 6 0.000010874 0.000110764 0.000112181 4 6 0.000004601 -0.000109782 0.000118013 5 1 0.000036607 -0.000020652 -0.000045191 6 1 -0.000222722 0.000203915 -0.000169992 7 1 -0.000003488 0.000035689 -0.000011150 8 1 -0.000005944 -0.000035882 -0.000009165 9 1 0.000037082 0.000020242 -0.000046320 10 1 -0.000222557 -0.000206247 -0.000173730 ------------------------------------------------------------------- Cartesian Forces: Max 0.000324871 RMS 0.000142116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000331165 RMS 0.000104346 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 --- 0.01185 0.02113 0.02113 0.02943 0.02943 Eigenvalues --- 0.02943 0.02943 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.34295 0.34295 0.35818 0.35819 0.35940 Eigenvalues --- 0.35973 0.35973 0.58250 0.58250 RFO step: Lambda=-2.41605476D-06 EMin= 1.18482085D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00184032 RMS(Int)= 0.00000253 Iteration 2 RMS(Cart)= 0.00000266 RMS(Int)= 0.00000041 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52352 -0.00012 0.00000 -0.00021 -0.00021 2.52331 R2 2.04124 0.00002 0.00000 0.00006 0.00006 2.04130 R3 2.04367 -0.00033 0.00000 -0.00092 -0.00092 2.04275 R4 2.52352 -0.00013 0.00000 -0.00022 -0.00022 2.52331 R5 2.04366 -0.00033 0.00000 -0.00091 -0.00091 2.04274 R6 2.04124 0.00002 0.00000 0.00006 0.00006 2.04130 R7 2.77475 0.00005 0.00000 0.00013 0.00013 2.77488 R8 2.06834 0.00002 0.00000 0.00007 0.00007 2.06842 R9 2.06834 0.00002 0.00000 0.00007 0.00007 2.06842 A1 2.14839 -0.00008 0.00000 -0.00049 -0.00049 2.14789 A2 2.15946 0.00014 0.00000 0.00085 0.00085 2.16031 A3 1.97534 -0.00006 0.00000 -0.00035 -0.00035 1.97499 A4 2.15947 0.00014 0.00000 0.00084 0.00084 2.16031 A5 2.14839 -0.00008 0.00000 -0.00050 -0.00050 2.14789 A6 1.97533 -0.00006 0.00000 -0.00035 -0.00035 1.97498 A7 2.18641 0.00007 0.00000 0.00032 0.00032 2.18672 A8 2.10155 -0.00006 0.00000 -0.00034 -0.00034 2.10122 A9 1.99522 -0.00001 0.00000 0.00003 0.00002 1.99525 A10 2.18641 0.00007 0.00000 0.00032 0.00032 2.18672 A11 2.10156 -0.00006 0.00000 -0.00034 -0.00034 2.10122 A12 1.99522 -0.00001 0.00000 0.00003 0.00003 1.99524 D1 3.13787 0.00008 0.00000 0.00304 0.00304 3.14091 D2 -0.00150 0.00002 0.00000 0.00028 0.00028 -0.00122 D3 -0.00422 0.00008 0.00000 0.00316 0.00315 -0.00107 D4 3.13959 0.00002 0.00000 0.00040 0.00040 3.13998 D5 0.00424 -0.00008 0.00000 -0.00320 -0.00320 0.00104 D6 -3.13980 -0.00003 0.00000 -0.00057 -0.00057 -3.14037 D7 -3.13771 -0.00008 0.00000 -0.00300 -0.00300 -3.14071 D8 0.00143 -0.00002 0.00000 -0.00037 -0.00037 0.00107 D9 -0.00424 -0.00001 0.00000 -0.00038 -0.00038 -0.00462 D10 3.13525 0.00005 0.00000 0.00223 0.00223 3.13748 D11 3.13967 -0.00006 0.00000 -0.00288 -0.00288 3.13679 D12 -0.00403 0.00000 0.00000 -0.00027 -0.00027 -0.00429 Item Value Threshold Converged? Maximum Force 0.000331 0.000450 YES RMS Force 0.000104 0.000300 YES Maximum Displacement 0.004557 0.001800 NO RMS Displacement 0.001840 0.001200 NO Predicted change in Energy=-1.208107D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.850838 -1.506497 0.628142 2 6 0 -0.855144 1.504728 0.628644 3 6 0 -1.540438 0.732476 -0.218094 4 6 0 -1.540245 -0.735928 -0.216788 5 1 0 -0.877695 -2.585924 0.597011 6 1 0 -0.219458 1.119297 1.413404 7 1 0 -2.167602 1.182466 -0.994131 8 1 0 -2.170615 -1.187457 -0.989325 9 1 0 -0.882274 2.584092 0.595582 10 1 0 -0.211610 -1.119503 1.409250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.011229 0.000000 3 C 2.490917 1.335278 0.000000 4 C 1.335278 2.490915 1.468405 0.000000 5 H 1.080209 4.090837 3.480719 2.126905 0.000000 6 H 2.812485 1.080973 2.134574 2.800690 3.850771 7 H 3.405314 2.111823 1.094559 2.162886 4.289098 8 H 2.111824 3.405312 2.162884 1.094559 2.478671 9 H 4.090839 1.080210 2.126906 3.480718 5.170018 10 H 1.080975 2.812485 2.800689 2.134573 1.803827 6 7 8 9 10 6 H 0.000000 7 H 3.097657 0.000000 8 H 3.860212 2.369931 0.000000 9 H 1.803824 2.478671 4.289095 0.000000 10 H 2.238817 3.860208 3.097657 3.850773 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 -1.505615 -0.510604 -0.000597 2 6 0 1.505614 -0.510604 0.000742 3 6 0 0.734202 0.579299 -0.000902 4 6 0 -0.734201 0.579298 0.000903 5 1 0 -2.585008 -0.468671 0.001442 6 1 0 1.119403 -1.520228 0.002685 7 1 0 1.184961 1.576728 -0.004005 8 1 0 -1.184959 1.576731 0.003189 9 1 0 2.585009 -0.468671 0.000111 10 1 0 -1.119403 -1.520224 -0.004301 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7028145 5.8650825 4.5703241 Standard basis: VSTO-6G (5D, 7F) 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 70.7021256827 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: "\\icnas4.cc.ic.ac.uk\wcc14\Desktop\Yr3 Computational-Tranistion State\Exercise 1\BUTADIENE (OPTIMISE TO MINIMUM) wcc14gee.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) = 0.469143899798E-01 A.U. after 9 cycles NFock= 8 Conv=0.55D-08 -V/T= 1.0036 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 0.000098326 0.000138379 0.000085211 2 6 0.000089889 -0.000136997 0.000091797 3 6 0.000014538 -0.000033532 -0.000045900 4 6 0.000013213 0.000033283 -0.000045690 5 1 0.000008151 -0.000049912 -0.000012465 6 1 -0.000075986 0.000077080 -0.000039000 7 1 -0.000037513 0.000007090 0.000006863 8 1 -0.000043847 -0.000007295 0.000012302 9 1 0.000009547 0.000049752 -0.000013820 10 1 -0.000076317 -0.000077848 -0.000039297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000138379 RMS 0.000061626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000101396 RMS 0.000037316 Search for a local minimum. Step number 2 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.46D-06 DEPred=-1.21D-06 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 7.55D-03 DXNew= 5.0454D-01 2.2652D-02 Trust test= 1.21D+00 RLast= 7.55D-03 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.01175 0.02112 0.02250 0.02548 0.02943 Eigenvalues --- 0.02943 0.03013 0.14262 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16066 0.22000 0.22026 Eigenvalues --- 0.32195 0.34295 0.34360 0.35818 0.35952 Eigenvalues --- 0.35973 0.36710 0.58250 0.59566 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-1.28177692D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.26807 -0.26807 Iteration 1 RMS(Cart)= 0.00078365 RMS(Int)= 0.00000053 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52331 0.00003 -0.00006 0.00009 0.00004 2.52334 R2 2.04130 0.00005 0.00002 0.00017 0.00018 2.04148 R3 2.04275 -0.00010 -0.00025 -0.00025 -0.00050 2.04225 R4 2.52331 0.00003 -0.00006 0.00009 0.00004 2.52334 R5 2.04274 -0.00010 -0.00024 -0.00025 -0.00049 2.04225 R6 2.04130 0.00005 0.00002 0.00017 0.00018 2.04149 R7 2.77488 -0.00004 0.00004 -0.00015 -0.00011 2.77477 R8 2.06842 0.00002 0.00002 0.00006 0.00008 2.06850 R9 2.06842 0.00002 0.00002 0.00006 0.00008 2.06850 A1 2.14789 -0.00003 -0.00013 -0.00021 -0.00034 2.14755 A2 2.16031 0.00006 0.00023 0.00039 0.00062 2.16092 A3 1.97499 -0.00003 -0.00009 -0.00018 -0.00028 1.97471 A4 2.16031 0.00006 0.00023 0.00039 0.00062 2.16093 A5 2.14789 -0.00003 -0.00013 -0.00021 -0.00034 2.14755 A6 1.97498 -0.00003 -0.00009 -0.00018 -0.00027 1.97471 A7 2.18672 0.00001 0.00008 0.00000 0.00009 2.18681 A8 2.10122 0.00000 -0.00009 0.00003 -0.00006 2.10115 A9 1.99525 0.00000 0.00001 -0.00003 -0.00002 1.99522 A10 2.18672 0.00001 0.00008 0.00000 0.00008 2.18681 A11 2.10122 0.00000 -0.00009 0.00003 -0.00006 2.10115 A12 1.99524 0.00000 0.00001 -0.00003 -0.00002 1.99522 D1 3.14091 0.00001 0.00081 -0.00024 0.00057 3.14148 D2 -0.00122 0.00002 0.00007 0.00089 0.00097 -0.00025 D3 -0.00107 0.00002 0.00085 0.00047 0.00131 0.00024 D4 3.13998 0.00004 0.00011 0.00160 0.00171 -3.14149 D5 0.00104 -0.00002 -0.00086 -0.00048 -0.00134 -0.00030 D6 -3.14037 -0.00004 -0.00015 -0.00158 -0.00174 3.14108 D7 -3.14071 -0.00001 -0.00081 0.00016 -0.00064 -3.14136 D8 0.00107 -0.00002 -0.00010 -0.00094 -0.00104 0.00003 D9 -0.00462 0.00000 -0.00010 -0.00040 -0.00050 -0.00512 D10 3.13748 -0.00002 0.00060 -0.00147 -0.00088 3.13660 D11 3.13679 0.00001 -0.00077 0.00064 -0.00013 3.13666 D12 -0.00429 0.00000 -0.00007 -0.00043 -0.00050 -0.00479 Item Value Threshold Converged? Maximum Force 0.000101 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.001657 0.001800 YES RMS Displacement 0.000784 0.001200 YES Predicted change in Energy=-2.461389D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.3353 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0802 -DE/DX = 0.0001 ! ! R3 R(1,10) 1.081 -DE/DX = -0.0001 ! ! R4 R(2,3) 1.3353 -DE/DX = 0.0 ! ! R5 R(2,6) 1.081 -DE/DX = -0.0001 ! ! R6 R(2,9) 1.0802 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4684 -DE/DX = 0.0 ! ! R8 R(3,7) 1.0946 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0946 -DE/DX = 0.0 ! ! A1 A(4,1,5) 123.0653 -DE/DX = 0.0 ! ! A2 A(4,1,10) 123.7764 -DE/DX = 0.0001 ! ! A3 A(5,1,10) 113.1583 -DE/DX = 0.0 ! ! A4 A(3,2,6) 123.7767 -DE/DX = 0.0001 ! ! A5 A(3,2,9) 123.0652 -DE/DX = 0.0 ! ! A6 A(6,2,9) 113.1581 -DE/DX = 0.0 ! ! A7 A(2,3,4) 125.2899 -DE/DX = 0.0 ! ! A8 A(2,3,7) 120.3908 -DE/DX = 0.0 ! ! A9 A(4,3,7) 114.3193 -DE/DX = 0.0 ! ! A10 A(1,4,3) 125.2901 -DE/DX = 0.0 ! ! A11 A(1,4,8) 120.3908 -DE/DX = 0.0 ! ! A12 A(3,4,8) 114.3191 -DE/DX = 0.0 ! ! D1 D(5,1,4,3) 179.9609 -DE/DX = 0.0 ! ! D2 D(5,1,4,8) -0.07 -DE/DX = 0.0 ! ! D3 D(10,1,4,3) -0.0613 -DE/DX = 0.0 ! ! D4 D(10,1,4,8) -180.0921 -DE/DX = 0.0 ! ! D5 D(6,2,3,4) 0.0595 -DE/DX = 0.0 ! ! D6 D(6,2,3,7) 180.0703 -DE/DX = 0.0 ! ! D7 D(9,2,3,4) -179.9496 -DE/DX = 0.0 ! ! D8 D(9,2,3,7) 0.0611 -DE/DX = 0.0 ! ! D9 D(2,3,4,1) -0.265 -DE/DX = 0.0 ! ! D10 D(2,3,4,8) 179.7642 -DE/DX = 0.0 ! ! D11 D(7,3,4,1) 179.7249 -DE/DX = 0.0 ! ! D12 D(7,3,4,8) -0.246 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.850838 -1.506497 0.628142 2 6 0 -0.855144 1.504728 0.628644 3 6 0 -1.540438 0.732476 -0.218094 4 6 0 -1.540245 -0.735928 -0.216788 5 1 0 -0.877695 -2.585924 0.597011 6 1 0 -0.219458 1.119297 1.413404 7 1 0 -2.167602 1.182466 -0.994131 8 1 0 -2.170615 -1.187457 -0.989325 9 1 0 -0.882274 2.584092 0.595582 10 1 0 -0.211610 -1.119503 1.409250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.011229 0.000000 3 C 2.490917 1.335278 0.000000 4 C 1.335278 2.490915 1.468405 0.000000 5 H 1.080209 4.090837 3.480719 2.126905 0.000000 6 H 2.812485 1.080973 2.134574 2.800690 3.850771 7 H 3.405314 2.111823 1.094559 2.162886 4.289098 8 H 2.111824 3.405312 2.162884 1.094559 2.478671 9 H 4.090839 1.080210 2.126906 3.480718 5.170018 10 H 1.080975 2.812485 2.800689 2.134573 1.803827 6 7 8 9 10 6 H 0.000000 7 H 3.097657 0.000000 8 H 3.860212 2.369931 0.000000 9 H 1.803824 2.478671 4.289095 0.000000 10 H 2.238817 3.860208 3.097657 3.850773 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 -1.505615 -0.510604 -0.000597 2 6 0 1.505614 -0.510604 0.000742 3 6 0 0.734202 0.579299 -0.000902 4 6 0 -0.734201 0.579298 0.000903 5 1 0 -2.585008 -0.468671 0.001442 6 1 0 1.119403 -1.520228 0.002685 7 1 0 1.184961 1.576728 -0.004005 8 1 0 -1.184959 1.576731 0.003189 9 1 0 2.585009 -0.468671 0.000111 10 1 0 -1.119403 -1.520224 -0.004301 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7028145 5.8650825 4.5703241 ********************************************************************** 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 -- -1.03448 -0.94036 -0.80965 -0.67667 -0.62064 Alpha occ. eigenvalues -- -0.55077 -0.52093 -0.45600 -0.43942 -0.43741 Alpha occ. eigenvalues -- -0.35169 Alpha virt. eigenvalues -- 0.01104 0.07395 0.16135 0.18988 0.21343 Alpha virt. eigenvalues -- 0.21555 0.21595 0.23000 0.23275 0.23403 Alpha virt. eigenvalues -- 0.24471 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03448 -0.94036 -0.80965 -0.67667 -0.62064 1 1 C 1S 0.37191 0.47542 0.36563 0.23645 -0.05429 2 1PX 0.11232 0.02030 -0.09064 -0.13521 0.36367 3 1PY 0.10745 0.10584 -0.14000 -0.32943 -0.13848 4 1PZ 0.00011 0.00016 -0.00014 -0.00075 -0.00074 5 2 C 1S 0.37191 -0.47542 0.36563 -0.23644 -0.05429 6 1PX -0.11232 0.02030 0.09064 -0.13521 -0.36367 7 1PY 0.10745 -0.10584 -0.14000 0.32943 -0.13848 8 1PZ -0.00016 0.00018 0.00011 -0.00071 0.00036 9 3 C 1S 0.50458 -0.32710 -0.29119 0.30669 0.01057 10 1PX -0.05709 -0.22297 0.22194 0.16545 -0.30695 11 1PY -0.09627 0.10781 -0.24417 0.13914 -0.30640 12 1PZ 0.00022 -0.00008 0.00012 -0.00079 0.00067 13 4 C 1S 0.50458 0.32710 -0.29119 -0.30669 0.01057 14 1PX 0.05709 -0.22297 -0.22194 0.16545 0.30695 15 1PY -0.09627 -0.10781 -0.24417 -0.13914 -0.30640 16 1PZ -0.00026 -0.00009 -0.00004 -0.00073 -0.00069 17 5 H 1S 0.12402 0.21220 0.21794 0.19487 -0.26271 18 6 H 1S 0.15110 -0.16805 0.23390 -0.26235 0.14141 19 7 H 1S 0.17939 -0.14407 -0.20645 0.26399 -0.26153 20 8 H 1S 0.17939 0.14407 -0.20645 -0.26399 -0.26153 21 9 H 1S 0.12402 -0.21220 0.21794 -0.19487 -0.26271 22 10 H 1S 0.15110 0.16805 0.23390 0.26235 0.14141 6 7 8 9 10 O O O O O Eigenvalues -- -0.55077 -0.52093 -0.45600 -0.43942 -0.43741 1 1 C 1S -0.01542 0.04078 -0.03620 -0.00187 0.00065 2 1PX 0.11862 0.49598 0.11079 -0.32777 0.01434 3 1PY 0.44654 -0.03469 -0.39260 0.12046 -0.00393 4 1PZ 0.00124 -0.00174 0.00091 0.01875 0.43676 5 2 C 1S -0.01542 -0.04078 0.03620 -0.00192 -0.00045 6 1PX -0.11862 0.49598 0.11081 0.32783 -0.01272 7 1PY 0.44654 0.03469 0.39260 0.12033 -0.00643 8 1PZ -0.00084 -0.00106 0.00199 0.01729 0.43682 9 3 C 1S 0.01053 -0.04931 -0.08347 0.05117 -0.00156 10 1PX 0.29692 0.01398 0.00459 -0.42154 0.01776 11 1PY -0.31280 0.28823 -0.35709 -0.14959 0.01020 12 1PZ 0.00021 -0.00183 0.00467 0.02322 0.55527 13 4 C 1S 0.01053 0.04931 0.08347 0.05112 -0.00254 14 1PX -0.29692 0.01398 0.00462 0.42160 -0.01637 15 1PY -0.31280 -0.28823 0.35708 -0.14994 0.00229 16 1PZ 0.00018 -0.00194 0.00403 0.02190 0.55532 17 5 H 1S -0.08505 -0.33744 -0.11949 0.27470 -0.01101 18 6 H 1S -0.28163 -0.15364 -0.28834 -0.20848 0.00989 19 7 H 1S -0.11674 0.16721 -0.31678 -0.23547 0.01204 20 8 H 1S -0.11674 -0.16721 0.31676 -0.23569 0.00716 21 9 H 1S -0.08505 0.33743 0.11951 0.27469 -0.01129 22 10 H 1S -0.28163 0.15364 0.28833 -0.20861 0.00721 11 12 13 14 15 O V V V V Eigenvalues -- -0.35169 0.01104 0.07395 0.16135 0.18988 1 1 C 1S 0.00013 -0.00011 -0.00027 -0.01006 0.09240 2 1PX -0.00093 0.00087 -0.00096 0.14112 0.02280 3 1PY 0.00191 -0.00176 0.00091 -0.00654 0.32234 4 1PZ -0.56533 0.55577 -0.42473 -0.00047 0.00074 5 2 C 1S 0.00015 0.00015 -0.00020 0.01006 0.09241 6 1PX 0.00003 0.00019 0.00036 0.14112 -0.02279 7 1PY 0.00100 0.00125 0.00050 0.00654 0.32234 8 1PZ 0.56533 0.55577 0.42473 0.00006 -0.00028 9 3 C 1S 0.00010 -0.00012 0.00007 -0.27653 0.02210 10 1PX 0.00038 -0.00047 -0.00074 0.58438 -0.01565 11 1PY 0.00085 -0.00107 -0.00152 0.02506 0.40249 12 1PZ 0.42473 -0.43716 -0.56533 -0.00084 -0.00149 13 4 C 1S -0.00018 -0.00002 0.00006 0.27653 0.02210 14 1PX -0.00047 -0.00058 0.00044 0.58438 0.01565 15 1PY 0.00039 0.00089 -0.00125 -0.02507 0.40250 16 1PZ -0.42473 -0.43716 0.56533 -0.00059 0.00117 17 5 H 1S 0.00005 0.00010 -0.00005 0.22240 -0.08013 18 6 H 1S 0.00013 -0.00009 -0.00017 0.09300 0.24245 19 7 H 1S -0.00018 -0.00017 0.00055 -0.05684 -0.39887 20 8 H 1S -0.00054 0.00046 0.00029 0.05684 -0.39887 21 9 H 1S -0.00018 0.00003 0.00018 -0.22240 -0.08014 22 10 H 1S -0.00021 -0.00012 0.00014 -0.09300 0.24245 16 17 18 19 20 V V V V V Eigenvalues -- 0.21343 0.21555 0.21595 0.23000 0.23275 1 1 C 1S -0.12872 -0.16792 0.11950 0.42328 0.19078 2 1PX -0.16446 -0.16729 0.44901 -0.05163 -0.37598 3 1PY 0.09121 -0.42894 0.08711 -0.17801 0.07548 4 1PZ 0.00072 -0.00101 -0.00067 -0.00047 0.00082 5 2 C 1S 0.12871 0.16793 0.11949 0.42327 -0.19079 6 1PX -0.16446 -0.16731 -0.44900 0.05164 -0.37598 7 1PY -0.09121 0.42894 0.08709 -0.17801 -0.07551 8 1PZ 0.00025 -0.00078 0.00009 0.00032 0.00035 9 3 C 1S -0.34480 -0.30336 -0.25756 -0.01443 -0.04056 10 1PX -0.00450 -0.15540 -0.16023 -0.03600 0.23880 11 1PY -0.22509 0.31376 0.16350 0.14204 0.13330 12 1PZ 0.00055 -0.00037 -0.00027 -0.00045 -0.00052 13 4 C 1S 0.34480 0.30335 -0.25758 -0.01443 0.04059 14 1PX -0.00450 -0.15540 0.16024 0.03600 0.23878 15 1PY 0.22509 -0.31375 0.16350 0.14206 -0.13329 16 1PZ 0.00016 -0.00025 0.00038 0.00043 -0.00055 17 5 H 1S -0.06445 -0.00042 0.33739 -0.32225 -0.46037 18 6 H 1S -0.26338 0.21124 -0.18345 -0.39331 -0.05628 19 7 H 1S 0.45274 0.02415 0.10144 -0.07912 -0.15811 20 8 H 1S -0.45273 -0.02415 0.10145 -0.07914 0.15807 21 9 H 1S 0.06446 0.00043 0.33739 -0.32225 0.46038 22 10 H 1S 0.26339 -0.21126 -0.18344 -0.39332 0.05626 21 22 V V Eigenvalues -- 0.23403 0.24471 1 1 C 1S 0.15110 0.36582 2 1PX -0.14289 0.08198 3 1PY 0.30427 -0.16396 4 1PZ 0.00105 -0.00061 5 2 C 1S 0.15109 -0.36583 6 1PX 0.14286 0.08198 7 1PY 0.30427 0.16397 8 1PZ -0.00067 -0.00031 9 3 C 1S -0.30120 -0.02290 10 1PX -0.24468 0.00034 11 1PY -0.08946 -0.30152 12 1PZ 0.00053 0.00052 13 4 C 1S -0.30120 0.02290 14 1PX 0.24470 0.00035 15 1PY -0.08947 0.30151 16 1PZ -0.00047 0.00047 17 5 H 1S -0.24738 -0.15260 18 6 H 1S 0.18014 0.41277 19 7 H 1S 0.33456 0.21788 20 8 H 1S 0.33457 -0.21788 21 9 H 1S -0.24735 0.15260 22 10 H 1S 0.18015 -0.41275 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12019 2 1PX -0.03683 1.10352 3 1PY -0.05119 -0.05238 1.07861 4 1PZ -0.00004 -0.00022 0.00024 1.02143 5 2 C 1S -0.01943 -0.01243 0.00791 -0.00020 1.12019 6 1PX 0.01243 0.00435 -0.00368 0.00003 0.03683 7 1PY 0.00791 0.00368 -0.02165 -0.00080 -0.05119 8 1PZ 0.00020 -0.00027 0.00100 -0.25697 0.00005 9 3 C 1S -0.00326 -0.02089 0.00644 0.00010 0.32467 10 1PX 0.01264 0.03206 0.01330 0.00002 0.27857 11 1PY 0.01100 -0.00253 0.00860 0.00023 -0.42435 12 1PZ -0.00002 -0.00009 -0.00016 0.00570 0.00066 13 4 C 1S 0.32467 0.30637 0.41112 0.00064 -0.00326 14 1PX -0.27857 -0.10988 -0.33488 0.00057 -0.01264 15 1PY -0.42435 -0.34961 -0.37449 -0.00251 0.01100 16 1PZ -0.00050 0.00102 -0.00297 0.96616 0.00002 17 5 H 1S 0.55678 -0.80857 0.06246 0.00151 0.00668 18 6 H 1S 0.00204 0.01236 0.00034 0.00009 0.55307 19 7 H 1S 0.03978 0.03295 0.04041 0.00047 -0.00907 20 8 H 1S -0.00907 -0.00392 -0.02500 -0.00018 0.03978 21 9 H 1S 0.00668 0.00199 -0.00507 0.00005 0.55678 22 10 H 1S 0.55307 0.31672 -0.74834 -0.00259 0.00204 6 7 8 9 10 6 1PX 1.10352 7 1PY 0.05238 1.07861 8 1PZ -0.00017 -0.00025 1.02143 9 3 C 1S -0.30637 0.41112 -0.00050 1.10538 10 1PX -0.10988 0.33488 0.00038 0.01491 0.98043 11 1PY 0.34961 -0.37449 0.00278 0.06265 0.03418 12 1PZ -0.00002 0.00235 0.96616 -0.00013 -0.00002 13 4 C 1S 0.02089 0.00644 -0.00011 0.26358 -0.47550 14 1PX 0.03206 -0.01330 0.00007 0.47550 -0.67120 15 1PY 0.00253 0.00860 -0.00027 -0.02936 0.02870 16 1PZ -0.00012 0.00015 0.00570 -0.00070 0.00126 17 5 H 1S -0.00199 -0.00507 -0.00006 0.05297 -0.07932 18 6 H 1S -0.31672 -0.74835 0.00165 0.00426 -0.01018 19 7 H 1S 0.00392 -0.02500 0.00003 0.56171 0.33142 20 8 H 1S -0.03295 0.04041 -0.00056 -0.02343 0.02470 21 9 H 1S 0.80858 0.06246 -0.00064 -0.01491 0.00204 22 10 H 1S -0.01236 0.00034 -0.00007 -0.02035 0.02746 11 12 13 14 15 11 1PY 1.04934 12 1PZ -0.00017 0.97857 13 4 C 1S -0.02936 0.00060 1.10538 14 1PX -0.02870 0.00102 -0.01491 0.98043 15 1PY 0.08299 -0.00010 0.06265 -0.03418 1.04934 16 1PZ 0.00021 0.25697 0.00018 -0.00008 0.00024 17 5 H 1S -0.00772 0.00007 -0.01491 -0.00204 0.01066 18 6 H 1S 0.01691 -0.00008 -0.02035 -0.02746 0.00067 19 7 H 1S 0.73529 -0.00205 -0.02343 -0.02470 0.00522 20 8 H 1S 0.00522 0.00014 0.56171 -0.33142 0.73530 21 9 H 1S 0.01066 0.00002 0.05297 0.07932 -0.00772 22 10 H 1S 0.00067 0.00002 0.00426 0.01018 0.01691 16 17 18 19 20 16 1PZ 0.97857 17 5 H 1S 0.00004 0.85172 18 6 H 1S 0.00004 -0.00270 0.84846 19 7 H 1S -0.00011 -0.01325 0.08905 0.86234 20 8 H 1S 0.00189 -0.02246 0.00665 -0.01268 0.86234 21 9 H 1S -0.00013 0.00713 -0.00075 -0.02246 -0.01325 22 10 H 1S -0.00004 -0.00075 0.03321 0.00665 0.08905 21 22 21 9 H 1S 0.85172 22 10 H 1S -0.00270 0.84846 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12019 2 1PX 0.00000 1.10352 3 1PY 0.00000 0.00000 1.07861 4 1PZ 0.00000 0.00000 0.00000 1.02143 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.12019 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 1.10352 7 1PY 0.00000 1.07861 8 1PZ 0.00000 0.00000 1.02143 9 3 C 1S 0.00000 0.00000 0.00000 1.10538 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 1.04934 12 1PZ 0.00000 0.97857 13 4 C 1S 0.00000 0.00000 1.10538 14 1PX 0.00000 0.00000 0.00000 0.98043 15 1PY 0.00000 0.00000 0.00000 0.00000 1.04934 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 0.97857 17 5 H 1S 0.00000 0.85172 18 6 H 1S 0.00000 0.00000 0.84846 19 7 H 1S 0.00000 0.00000 0.00000 0.86234 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.86234 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 0.85172 22 10 H 1S 0.00000 0.84846 Gross orbital populations: 1 1 1 C 1S 1.12019 2 1PX 1.10352 3 1PY 1.07861 4 1PZ 1.02143 5 2 C 1S 1.12019 6 1PX 1.10352 7 1PY 1.07861 8 1PZ 1.02143 9 3 C 1S 1.10538 10 1PX 0.98043 11 1PY 1.04934 12 1PZ 0.97857 13 4 C 1S 1.10538 14 1PX 0.98043 15 1PY 1.04934 16 1PZ 0.97857 17 5 H 1S 0.85172 18 6 H 1S 0.84846 19 7 H 1S 0.86234 20 8 H 1S 0.86234 21 9 H 1S 0.85172 22 10 H 1S 0.84846 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.323754 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.323754 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.113722 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.113723 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.851717 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848464 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 0.862343 0.000000 0.000000 0.000000 8 H 0.000000 0.862343 0.000000 0.000000 9 H 0.000000 0.000000 0.851717 0.000000 10 H 0.000000 0.000000 0.000000 0.848464 Mulliken charges: 1 1 C -0.323754 2 C -0.323754 3 C -0.113722 4 C -0.113723 5 H 0.148283 6 H 0.151536 7 H 0.137657 8 H 0.137657 9 H 0.148283 10 H 0.151536 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023934 2 C -0.023934 3 C 0.023934 4 C 0.023934 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0718 Z= -0.0011 Tot= 0.0718 N-N= 7.070212568269D+01 E-N=-1.145192704097D+02 KE=-1.311509085044D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034480 -1.014473 2 O -0.940361 -0.918011 3 O -0.809653 -0.795578 4 O -0.676669 -0.666225 5 O -0.620642 -0.584051 6 O -0.550775 -0.482099 7 O -0.520931 -0.489663 8 O -0.455998 -0.443457 9 O -0.439418 -0.426604 10 O -0.437410 -0.402484 11 O -0.351693 -0.334900 12 V 0.011037 -0.246701 13 V 0.073953 -0.204911 14 V 0.161348 -0.165066 15 V 0.189876 -0.192033 16 V 0.213430 -0.226927 17 V 0.215551 -0.130403 18 V 0.215954 -0.165431 19 V 0.230002 -0.221514 20 V 0.232746 -0.178852 21 V 0.234031 -0.179401 22 V 0.244711 -0.191791 Total kinetic energy from orbitals=-1.311509085044D+01 1|1| IMPERIAL COLLEGE-CHWS-134|FOpt|RPM6|ZDO|C4H6|WCC14|12-Feb-2018|0| |# opt freq pm6 geom=connectivity gfprint integral=grid=ultrafine pop= full||Title Card Required||0,1|C,-0.8508375786,-1.5064972647,0.6281420 653|C,-0.8551441609,1.5047284778,0.6286437706|C,-1.5404383189,0.732476 4074,-0.2180943198|C,-1.5402449926,-0.7359277527,-0.2167882277|H,-0.87 76953554,-2.5859239145,0.5970109732|H,-0.2194581662,1.1192971385,1.413 4037092|H,-2.1676024262,1.1824664322,-0.9941307196|H,-2.1706152406,-1. 1874574551,-0.9893248982|H,-0.8822736628,2.5840915256,0.595581568|H,-0 .2116100977,-1.1195025945,1.4092500792||Version=EM64W-G09RevD.01|State =1-A|HF=0.0469144|RMSD=5.503e-009|RMSF=6.163e-005|Dipole=-0.01748,-0.0 000204,-0.0221929|PG=C01 [X(C4H6)]||@ PATIENCE IS THE ABILITY TO IDLE YOUR MOTOR WHEN YOU FEEL LIKE STRIPPING YOUR GEARS. Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 12 21:03:49 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: "\\icnas4.cc.ic.ac.uk\wcc14\Desktop\Yr3 Computational-Tranistion State\Exercise 1\BUTADIENE (OPTIMISE TO MINIMUM) wcc14gee.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.8508375786,-1.5064972647,0.6281420653 C,0,-0.8551441609,1.5047284778,0.6286437706 C,0,-1.5404383189,0.7324764074,-0.2180943198 C,0,-1.5402449926,-0.7359277527,-0.2167882277 H,0,-0.8776953554,-2.5859239145,0.5970109732 H,0,-0.2194581662,1.1192971385,1.4134037092 H,0,-2.1676024262,1.1824664322,-0.9941307196 H,0,-2.1706152406,-1.1874574551,-0.9893248982 H,0,-0.8822736628,2.5840915256,0.595581568 H,0,-0.2116100977,-1.1195025945,1.4092500792 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.3353 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.0802 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.081 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3353 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.081 calculate D2E/DX2 analytically ! ! R6 R(2,9) 1.0802 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4684 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.0946 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0946 calculate D2E/DX2 analytically ! ! A1 A(4,1,5) 123.0653 calculate D2E/DX2 analytically ! ! A2 A(4,1,10) 123.7764 calculate D2E/DX2 analytically ! ! A3 A(5,1,10) 113.1583 calculate D2E/DX2 analytically ! ! A4 A(3,2,6) 123.7767 calculate D2E/DX2 analytically ! ! A5 A(3,2,9) 123.0652 calculate D2E/DX2 analytically ! ! A6 A(6,2,9) 113.1581 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 125.2899 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 120.3908 calculate D2E/DX2 analytically ! ! A9 A(4,3,7) 114.3193 calculate D2E/DX2 analytically ! ! A10 A(1,4,3) 125.2901 calculate D2E/DX2 analytically ! ! A11 A(1,4,8) 120.3908 calculate D2E/DX2 analytically ! ! A12 A(3,4,8) 114.3191 calculate D2E/DX2 analytically ! ! D1 D(5,1,4,3) 179.9609 calculate D2E/DX2 analytically ! ! D2 D(5,1,4,8) -0.07 calculate D2E/DX2 analytically ! ! D3 D(10,1,4,3) -0.0613 calculate D2E/DX2 analytically ! ! D4 D(10,1,4,8) 179.9079 calculate D2E/DX2 analytically ! ! D5 D(6,2,3,4) 0.0595 calculate D2E/DX2 analytically ! ! D6 D(6,2,3,7) -179.9297 calculate D2E/DX2 analytically ! ! D7 D(9,2,3,4) -179.9496 calculate D2E/DX2 analytically ! ! D8 D(9,2,3,7) 0.0611 calculate D2E/DX2 analytically ! ! D9 D(2,3,4,1) -0.265 calculate D2E/DX2 analytically ! ! D10 D(2,3,4,8) 179.7642 calculate D2E/DX2 analytically ! ! D11 D(7,3,4,1) 179.7249 calculate D2E/DX2 analytically ! ! D12 D(7,3,4,8) -0.246 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 -0.850838 -1.506497 0.628142 2 6 0 -0.855144 1.504728 0.628644 3 6 0 -1.540438 0.732476 -0.218094 4 6 0 -1.540245 -0.735928 -0.216788 5 1 0 -0.877695 -2.585924 0.597011 6 1 0 -0.219458 1.119297 1.413404 7 1 0 -2.167602 1.182466 -0.994131 8 1 0 -2.170615 -1.187457 -0.989325 9 1 0 -0.882274 2.584092 0.595582 10 1 0 -0.211610 -1.119503 1.409250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.011229 0.000000 3 C 2.490917 1.335278 0.000000 4 C 1.335278 2.490915 1.468405 0.000000 5 H 1.080209 4.090837 3.480719 2.126905 0.000000 6 H 2.812485 1.080973 2.134574 2.800690 3.850771 7 H 3.405314 2.111823 1.094559 2.162886 4.289098 8 H 2.111824 3.405312 2.162884 1.094559 2.478671 9 H 4.090839 1.080210 2.126906 3.480718 5.170018 10 H 1.080975 2.812485 2.800689 2.134573 1.803827 6 7 8 9 10 6 H 0.000000 7 H 3.097657 0.000000 8 H 3.860212 2.369931 0.000000 9 H 1.803824 2.478671 4.289095 0.000000 10 H 2.238817 3.860208 3.097657 3.850773 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 -1.505615 -0.510604 -0.000597 2 6 0 1.505614 -0.510604 0.000742 3 6 0 0.734202 0.579299 -0.000902 4 6 0 -0.734201 0.579298 0.000903 5 1 0 -2.585008 -0.468671 0.001442 6 1 0 1.119403 -1.520228 0.002685 7 1 0 1.184961 1.576728 -0.004005 8 1 0 -1.184959 1.576731 0.003189 9 1 0 2.585009 -0.468671 0.000111 10 1 0 -1.119403 -1.520224 -0.004301 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7028145 5.8650825 4.5703241 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.845199980917 -0.964900818465 -0.001127941310 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 2.845197332676 -0.964902257716 0.001402449584 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 1.387441191360 1.094715968354 -0.001704160112 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -1.387439549404 1.094715126524 0.001706373130 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 -4.884957724987 -0.885660580936 0.002725429071 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 2.115365278809 -2.872814389559 0.005073695327 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 2.239252050570 2.979584100088 -0.007569221881 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 -2.239247242611 2.979589142976 0.006026429007 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 4.884959439916 -0.885659624014 0.000210418734 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 -2.115365763986 -2.872806760737 -0.008127078014 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 70.7021256827 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: "\\icnas4.cc.ic.ac.uk\wcc14\Desktop\Yr3 Computational-Tranistion State\Exercise 1\BUTADIENE (OPTIMISE TO MINIMUM) wcc14gee.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) = 0.469143899796E-01 A.U. after 2 cycles NFock= 1 Conv=0.11D-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=3.23D-02 NDo= 33 LinEq1: Iter= 3 NonCon= 33 RMS=9.26D-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=3.21D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 9 RMS=7.70D-08 Max=3.31D-07 NDo= 33 LinEq1: Iter= 8 NonCon= 0 RMS=7.21D-09 Max=3.23D-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 -- -1.03448 -0.94036 -0.80965 -0.67667 -0.62064 Alpha occ. eigenvalues -- -0.55077 -0.52093 -0.45600 -0.43942 -0.43741 Alpha occ. eigenvalues -- -0.35169 Alpha virt. eigenvalues -- 0.01104 0.07395 0.16135 0.18988 0.21343 Alpha virt. eigenvalues -- 0.21555 0.21595 0.23000 0.23275 0.23403 Alpha virt. eigenvalues -- 0.24471 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03448 -0.94036 -0.80965 -0.67667 -0.62064 1 1 C 1S 0.37191 0.47542 0.36563 0.23645 -0.05429 2 1PX 0.11232 0.02030 -0.09064 -0.13521 0.36367 3 1PY 0.10745 0.10584 -0.14000 -0.32943 -0.13848 4 1PZ 0.00011 0.00016 -0.00014 -0.00075 -0.00074 5 2 C 1S 0.37191 -0.47542 0.36563 -0.23644 -0.05429 6 1PX -0.11232 0.02030 0.09064 -0.13521 -0.36367 7 1PY 0.10745 -0.10584 -0.14000 0.32943 -0.13848 8 1PZ -0.00016 0.00018 0.00011 -0.00071 0.00036 9 3 C 1S 0.50458 -0.32710 -0.29119 0.30669 0.01057 10 1PX -0.05709 -0.22297 0.22194 0.16545 -0.30695 11 1PY -0.09627 0.10781 -0.24417 0.13914 -0.30640 12 1PZ 0.00022 -0.00008 0.00012 -0.00079 0.00067 13 4 C 1S 0.50458 0.32710 -0.29119 -0.30669 0.01057 14 1PX 0.05709 -0.22297 -0.22194 0.16545 0.30695 15 1PY -0.09627 -0.10781 -0.24417 -0.13914 -0.30640 16 1PZ -0.00026 -0.00009 -0.00004 -0.00073 -0.00069 17 5 H 1S 0.12402 0.21220 0.21794 0.19487 -0.26271 18 6 H 1S 0.15110 -0.16805 0.23390 -0.26235 0.14141 19 7 H 1S 0.17939 -0.14407 -0.20645 0.26399 -0.26153 20 8 H 1S 0.17939 0.14407 -0.20645 -0.26399 -0.26153 21 9 H 1S 0.12402 -0.21220 0.21794 -0.19487 -0.26271 22 10 H 1S 0.15110 0.16805 0.23390 0.26235 0.14141 6 7 8 9 10 O O O O O Eigenvalues -- -0.55077 -0.52093 -0.45600 -0.43942 -0.43741 1 1 C 1S -0.01542 0.04078 -0.03620 -0.00187 0.00065 2 1PX 0.11862 0.49598 0.11079 -0.32777 0.01434 3 1PY 0.44654 -0.03469 -0.39260 0.12046 -0.00393 4 1PZ 0.00124 -0.00174 0.00091 0.01875 0.43676 5 2 C 1S -0.01542 -0.04078 0.03620 -0.00192 -0.00045 6 1PX -0.11862 0.49598 0.11081 0.32783 -0.01272 7 1PY 0.44654 0.03469 0.39260 0.12033 -0.00643 8 1PZ -0.00084 -0.00106 0.00199 0.01729 0.43682 9 3 C 1S 0.01053 -0.04931 -0.08347 0.05117 -0.00156 10 1PX 0.29692 0.01398 0.00459 -0.42154 0.01776 11 1PY -0.31280 0.28823 -0.35709 -0.14959 0.01020 12 1PZ 0.00021 -0.00183 0.00467 0.02322 0.55527 13 4 C 1S 0.01053 0.04931 0.08347 0.05112 -0.00254 14 1PX -0.29692 0.01398 0.00462 0.42160 -0.01637 15 1PY -0.31280 -0.28823 0.35708 -0.14994 0.00229 16 1PZ 0.00018 -0.00194 0.00403 0.02190 0.55532 17 5 H 1S -0.08505 -0.33744 -0.11949 0.27470 -0.01101 18 6 H 1S -0.28163 -0.15364 -0.28834 -0.20848 0.00989 19 7 H 1S -0.11674 0.16721 -0.31678 -0.23547 0.01204 20 8 H 1S -0.11674 -0.16721 0.31676 -0.23569 0.00716 21 9 H 1S -0.08505 0.33743 0.11951 0.27469 -0.01129 22 10 H 1S -0.28163 0.15364 0.28833 -0.20861 0.00721 11 12 13 14 15 O V V V V Eigenvalues -- -0.35169 0.01104 0.07395 0.16135 0.18988 1 1 C 1S 0.00013 -0.00011 -0.00027 -0.01006 0.09240 2 1PX -0.00093 0.00087 -0.00096 0.14112 0.02280 3 1PY 0.00191 -0.00176 0.00091 -0.00654 0.32234 4 1PZ -0.56533 0.55577 -0.42473 -0.00047 0.00074 5 2 C 1S 0.00015 0.00015 -0.00020 0.01006 0.09241 6 1PX 0.00003 0.00019 0.00036 0.14112 -0.02279 7 1PY 0.00100 0.00125 0.00050 0.00654 0.32234 8 1PZ 0.56533 0.55577 0.42473 0.00006 -0.00028 9 3 C 1S 0.00010 -0.00012 0.00007 -0.27653 0.02210 10 1PX 0.00038 -0.00047 -0.00074 0.58438 -0.01565 11 1PY 0.00085 -0.00107 -0.00152 0.02506 0.40249 12 1PZ 0.42473 -0.43716 -0.56533 -0.00084 -0.00149 13 4 C 1S -0.00018 -0.00002 0.00006 0.27653 0.02210 14 1PX -0.00047 -0.00058 0.00044 0.58438 0.01565 15 1PY 0.00039 0.00089 -0.00125 -0.02507 0.40250 16 1PZ -0.42473 -0.43716 0.56533 -0.00059 0.00117 17 5 H 1S 0.00005 0.00010 -0.00005 0.22240 -0.08013 18 6 H 1S 0.00013 -0.00009 -0.00017 0.09300 0.24245 19 7 H 1S -0.00018 -0.00017 0.00055 -0.05684 -0.39887 20 8 H 1S -0.00054 0.00046 0.00029 0.05684 -0.39887 21 9 H 1S -0.00018 0.00003 0.00018 -0.22240 -0.08014 22 10 H 1S -0.00021 -0.00012 0.00014 -0.09300 0.24245 16 17 18 19 20 V V V V V Eigenvalues -- 0.21343 0.21555 0.21595 0.23000 0.23275 1 1 C 1S -0.12872 -0.16792 0.11950 0.42328 0.19078 2 1PX -0.16446 -0.16729 0.44901 -0.05163 -0.37598 3 1PY 0.09121 -0.42894 0.08711 -0.17801 0.07548 4 1PZ 0.00072 -0.00101 -0.00067 -0.00047 0.00082 5 2 C 1S 0.12871 0.16793 0.11949 0.42327 -0.19079 6 1PX -0.16447 -0.16731 -0.44900 0.05164 -0.37598 7 1PY -0.09120 0.42894 0.08709 -0.17801 -0.07551 8 1PZ 0.00025 -0.00078 0.00009 0.00032 0.00035 9 3 C 1S -0.34480 -0.30335 -0.25756 -0.01443 -0.04056 10 1PX -0.00450 -0.15540 -0.16023 -0.03600 0.23880 11 1PY -0.22508 0.31376 0.16350 0.14204 0.13330 12 1PZ 0.00055 -0.00037 -0.00027 -0.00045 -0.00052 13 4 C 1S 0.34480 0.30335 -0.25758 -0.01443 0.04059 14 1PX -0.00450 -0.15540 0.16024 0.03600 0.23878 15 1PY 0.22509 -0.31375 0.16350 0.14206 -0.13329 16 1PZ 0.00016 -0.00025 0.00038 0.00043 -0.00055 17 5 H 1S -0.06445 -0.00042 0.33739 -0.32225 -0.46037 18 6 H 1S -0.26338 0.21125 -0.18345 -0.39331 -0.05628 19 7 H 1S 0.45274 0.02415 0.10144 -0.07912 -0.15811 20 8 H 1S -0.45273 -0.02415 0.10145 -0.07914 0.15807 21 9 H 1S 0.06446 0.00043 0.33739 -0.32225 0.46038 22 10 H 1S 0.26339 -0.21126 -0.18344 -0.39332 0.05626 21 22 V V Eigenvalues -- 0.23403 0.24471 1 1 C 1S 0.15110 0.36582 2 1PX -0.14289 0.08198 3 1PY 0.30427 -0.16396 4 1PZ 0.00105 -0.00061 5 2 C 1S 0.15109 -0.36583 6 1PX 0.14286 0.08198 7 1PY 0.30427 0.16397 8 1PZ -0.00067 -0.00031 9 3 C 1S -0.30120 -0.02290 10 1PX -0.24468 0.00034 11 1PY -0.08946 -0.30152 12 1PZ 0.00053 0.00052 13 4 C 1S -0.30120 0.02290 14 1PX 0.24470 0.00035 15 1PY -0.08947 0.30151 16 1PZ -0.00047 0.00047 17 5 H 1S -0.24738 -0.15260 18 6 H 1S 0.18014 0.41277 19 7 H 1S 0.33456 0.21788 20 8 H 1S 0.33457 -0.21788 21 9 H 1S -0.24735 0.15260 22 10 H 1S 0.18015 -0.41275 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12019 2 1PX -0.03683 1.10352 3 1PY -0.05119 -0.05238 1.07861 4 1PZ -0.00004 -0.00022 0.00024 1.02143 5 2 C 1S -0.01943 -0.01243 0.00791 -0.00020 1.12019 6 1PX 0.01243 0.00435 -0.00368 0.00003 0.03683 7 1PY 0.00791 0.00368 -0.02165 -0.00080 -0.05119 8 1PZ 0.00020 -0.00027 0.00100 -0.25697 0.00005 9 3 C 1S -0.00326 -0.02089 0.00644 0.00010 0.32467 10 1PX 0.01264 0.03206 0.01330 0.00002 0.27857 11 1PY 0.01100 -0.00253 0.00860 0.00023 -0.42435 12 1PZ -0.00002 -0.00009 -0.00016 0.00570 0.00066 13 4 C 1S 0.32467 0.30637 0.41112 0.00064 -0.00326 14 1PX -0.27857 -0.10988 -0.33488 0.00057 -0.01264 15 1PY -0.42435 -0.34961 -0.37449 -0.00251 0.01100 16 1PZ -0.00050 0.00102 -0.00297 0.96616 0.00002 17 5 H 1S 0.55678 -0.80857 0.06246 0.00151 0.00668 18 6 H 1S 0.00204 0.01236 0.00034 0.00009 0.55307 19 7 H 1S 0.03978 0.03295 0.04041 0.00047 -0.00907 20 8 H 1S -0.00907 -0.00392 -0.02500 -0.00018 0.03978 21 9 H 1S 0.00668 0.00199 -0.00507 0.00005 0.55678 22 10 H 1S 0.55307 0.31672 -0.74834 -0.00259 0.00204 6 7 8 9 10 6 1PX 1.10352 7 1PY 0.05238 1.07861 8 1PZ -0.00017 -0.00025 1.02143 9 3 C 1S -0.30637 0.41112 -0.00050 1.10538 10 1PX -0.10988 0.33488 0.00038 0.01491 0.98043 11 1PY 0.34961 -0.37449 0.00278 0.06265 0.03418 12 1PZ -0.00002 0.00235 0.96616 -0.00013 -0.00002 13 4 C 1S 0.02089 0.00644 -0.00011 0.26358 -0.47550 14 1PX 0.03206 -0.01330 0.00007 0.47550 -0.67120 15 1PY 0.00253 0.00860 -0.00027 -0.02936 0.02870 16 1PZ -0.00012 0.00015 0.00570 -0.00070 0.00126 17 5 H 1S -0.00199 -0.00507 -0.00006 0.05297 -0.07932 18 6 H 1S -0.31672 -0.74835 0.00165 0.00426 -0.01018 19 7 H 1S 0.00392 -0.02500 0.00003 0.56171 0.33142 20 8 H 1S -0.03295 0.04041 -0.00056 -0.02343 0.02470 21 9 H 1S 0.80858 0.06246 -0.00064 -0.01491 0.00204 22 10 H 1S -0.01236 0.00034 -0.00007 -0.02035 0.02746 11 12 13 14 15 11 1PY 1.04934 12 1PZ -0.00017 0.97857 13 4 C 1S -0.02936 0.00060 1.10538 14 1PX -0.02870 0.00102 -0.01491 0.98043 15 1PY 0.08299 -0.00010 0.06265 -0.03418 1.04934 16 1PZ 0.00021 0.25697 0.00018 -0.00008 0.00024 17 5 H 1S -0.00772 0.00007 -0.01491 -0.00204 0.01066 18 6 H 1S 0.01691 -0.00008 -0.02035 -0.02746 0.00067 19 7 H 1S 0.73529 -0.00205 -0.02343 -0.02470 0.00522 20 8 H 1S 0.00522 0.00014 0.56171 -0.33142 0.73530 21 9 H 1S 0.01066 0.00002 0.05297 0.07932 -0.00772 22 10 H 1S 0.00067 0.00002 0.00426 0.01018 0.01691 16 17 18 19 20 16 1PZ 0.97857 17 5 H 1S 0.00004 0.85172 18 6 H 1S 0.00004 -0.00270 0.84846 19 7 H 1S -0.00011 -0.01325 0.08905 0.86234 20 8 H 1S 0.00189 -0.02246 0.00665 -0.01268 0.86234 21 9 H 1S -0.00013 0.00713 -0.00075 -0.02246 -0.01325 22 10 H 1S -0.00004 -0.00075 0.03321 0.00665 0.08905 21 22 21 9 H 1S 0.85172 22 10 H 1S -0.00270 0.84846 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12019 2 1PX 0.00000 1.10352 3 1PY 0.00000 0.00000 1.07861 4 1PZ 0.00000 0.00000 0.00000 1.02143 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.12019 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 1.10352 7 1PY 0.00000 1.07861 8 1PZ 0.00000 0.00000 1.02143 9 3 C 1S 0.00000 0.00000 0.00000 1.10538 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 1.04934 12 1PZ 0.00000 0.97857 13 4 C 1S 0.00000 0.00000 1.10538 14 1PX 0.00000 0.00000 0.00000 0.98043 15 1PY 0.00000 0.00000 0.00000 0.00000 1.04934 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 0.97857 17 5 H 1S 0.00000 0.85172 18 6 H 1S 0.00000 0.00000 0.84846 19 7 H 1S 0.00000 0.00000 0.00000 0.86234 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.86234 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 0.85172 22 10 H 1S 0.00000 0.84846 Gross orbital populations: 1 1 1 C 1S 1.12019 2 1PX 1.10352 3 1PY 1.07861 4 1PZ 1.02143 5 2 C 1S 1.12019 6 1PX 1.10352 7 1PY 1.07861 8 1PZ 1.02143 9 3 C 1S 1.10538 10 1PX 0.98043 11 1PY 1.04934 12 1PZ 0.97857 13 4 C 1S 1.10538 14 1PX 0.98043 15 1PY 1.04934 16 1PZ 0.97857 17 5 H 1S 0.85172 18 6 H 1S 0.84846 19 7 H 1S 0.86234 20 8 H 1S 0.86234 21 9 H 1S 0.85172 22 10 H 1S 0.84846 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.323754 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.323754 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.113722 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.113723 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.851717 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848464 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 0.862343 0.000000 0.000000 0.000000 8 H 0.000000 0.862343 0.000000 0.000000 9 H 0.000000 0.000000 0.851717 0.000000 10 H 0.000000 0.000000 0.000000 0.848464 Mulliken charges: 1 1 C -0.323754 2 C -0.323754 3 C -0.113722 4 C -0.113723 5 H 0.148283 6 H 0.151536 7 H 0.137657 8 H 0.137657 9 H 0.148283 10 H 0.151536 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023934 2 C -0.023935 3 C 0.023934 4 C 0.023934 APT charges: 1 1 C -0.417531 2 C -0.417532 3 C -0.088083 4 C -0.088084 5 H 0.198388 6 H 0.158448 7 H 0.148777 8 H 0.148777 9 H 0.198388 10 H 0.158448 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.060696 2 C -0.060696 3 C 0.060695 4 C 0.060693 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0718 Z= -0.0011 Tot= 0.0718 N-N= 7.070212568269D+01 E-N=-1.145192704124D+02 KE=-1.311509084941D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034480 -1.014473 2 O -0.940361 -0.918011 3 O -0.809653 -0.795578 4 O -0.676669 -0.666225 5 O -0.620642 -0.584051 6 O -0.550775 -0.482099 7 O -0.520931 -0.489663 8 O -0.455998 -0.443457 9 O -0.439418 -0.426604 10 O -0.437410 -0.402484 11 O -0.351693 -0.334900 12 V 0.011037 -0.246701 13 V 0.073953 -0.204911 14 V 0.161348 -0.165066 15 V 0.189876 -0.192033 16 V 0.213430 -0.226927 17 V 0.215551 -0.130403 18 V 0.215954 -0.165431 19 V 0.230002 -0.221514 20 V 0.232746 -0.178852 21 V 0.234031 -0.179401 22 V 0.244711 -0.191791 Total kinetic energy from orbitals=-1.311509084941D+01 Exact polarizability: 52.703 0.000 38.972 0.022 0.001 6.698 Approx polarizability: 31.950 0.000 31.705 0.009 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 --- -82.1816 -0.5476 -0.0120 -0.0011 1.2648 1.7262 Low frequencies --- 5.5204 283.3616 479.5125 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 1.6617025 1.5551325 6.0271775 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 -- -82.1801 283.3616 479.5124 Red. masses -- 1.5054 2.5510 1.1347 Frc consts -- 0.0060 0.1207 0.1537 IR Inten -- 0.0000 0.5847 8.0166 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.08 0.24 -0.07 0.00 0.00 0.00 0.04 2 6 0.00 0.00 -0.08 -0.24 -0.07 0.00 0.00 0.00 0.04 3 6 0.00 0.00 0.13 0.00 0.10 0.00 0.00 0.00 -0.07 4 6 0.00 0.00 -0.13 0.00 0.10 0.00 0.00 0.00 -0.07 5 1 0.00 0.00 -0.11 0.23 -0.35 0.00 0.00 0.00 0.54 6 1 0.00 0.00 -0.46 -0.49 0.02 0.00 0.00 0.00 -0.39 7 1 0.00 0.00 0.50 0.11 0.03 0.00 0.00 0.00 0.22 8 1 0.00 0.00 -0.50 -0.11 0.03 0.00 0.00 0.00 0.22 9 1 0.00 0.00 0.11 -0.23 -0.35 0.00 0.00 0.00 0.54 10 1 0.00 0.00 0.46 0.49 0.02 0.00 0.00 0.00 -0.39 4 5 6 A A A Frequencies -- 559.3424 680.8264 910.5963 Red. masses -- 2.3543 1.3040 1.5080 Frc consts -- 0.4340 0.3561 0.7367 IR Inten -- 0.1801 0.0000 4.4577 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.06 0.00 0.00 0.00 0.01 0.12 -0.02 0.00 2 6 -0.08 0.06 0.00 0.00 0.00 -0.01 -0.12 -0.02 0.00 3 6 0.13 0.19 0.00 0.00 0.00 0.12 -0.08 -0.01 0.00 4 6 0.13 -0.19 0.00 0.00 0.00 -0.12 0.08 -0.01 0.00 5 1 -0.08 0.35 0.00 0.00 0.00 0.56 0.11 0.55 0.00 6 1 -0.48 0.19 0.00 0.00 0.00 0.40 0.37 -0.16 0.00 7 1 0.04 0.20 0.00 0.00 0.00 0.12 0.03 -0.05 0.00 8 1 0.04 -0.20 0.00 0.00 0.00 -0.12 -0.03 -0.05 0.00 9 1 -0.08 -0.35 0.00 0.00 0.00 -0.56 -0.11 0.55 0.00 10 1 -0.48 -0.19 0.00 0.00 0.00 -0.40 -0.37 -0.16 0.00 7 8 9 A A A Frequencies -- 937.4966 985.4086 1042.1117 Red. masses -- 1.1602 1.4449 1.3546 Frc consts -- 0.6008 0.8266 0.8667 IR Inten -- 40.2722 0.0001 0.0006 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 0.12 2 6 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 -0.12 3 6 0.00 0.00 0.08 0.00 0.00 -0.14 0.00 0.00 0.04 4 6 0.00 0.00 0.08 0.00 0.00 0.14 0.00 0.00 -0.04 5 1 0.00 0.00 0.21 0.00 0.00 0.06 0.00 0.00 -0.48 6 1 0.00 0.00 -0.25 0.00 0.00 0.20 0.00 0.00 0.51 7 1 0.00 0.00 -0.62 0.00 0.00 0.66 0.00 0.00 0.02 8 1 0.00 0.00 -0.62 0.00 0.00 -0.66 0.00 0.00 -0.02 9 1 0.00 0.00 0.21 0.00 0.00 -0.06 0.00 0.00 0.48 10 1 0.00 0.00 -0.25 0.00 0.00 -0.20 0.00 0.00 -0.51 10 11 12 A A A Frequencies -- 1044.0191 1049.0569 1132.8511 Red. masses -- 1.5807 1.3258 1.7285 Frc consts -- 1.0151 0.8597 1.3070 IR Inten -- 28.3479 157.6796 0.2481 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.04 0.00 0.00 0.00 0.12 -0.02 -0.07 0.00 2 6 0.12 0.04 0.00 0.00 0.00 0.12 0.02 -0.07 0.00 3 6 -0.07 -0.08 0.00 0.00 0.00 -0.03 0.14 0.09 0.00 4 6 -0.07 0.08 0.00 0.00 0.00 -0.03 -0.14 0.09 0.00 5 1 0.09 0.50 0.00 0.00 0.00 -0.47 -0.04 0.02 0.00 6 1 -0.37 0.17 0.00 0.00 0.00 -0.51 0.31 -0.15 0.00 7 1 -0.23 0.01 0.00 0.00 0.00 -0.05 0.57 -0.13 0.00 8 1 -0.23 -0.01 0.00 0.00 0.00 -0.05 -0.57 -0.13 0.00 9 1 0.09 -0.50 0.00 0.00 0.00 -0.47 0.04 0.02 0.00 10 1 -0.37 -0.17 0.00 0.00 0.00 -0.51 -0.31 -0.15 0.00 13 14 15 A A A Frequencies -- 1268.6049 1299.4870 1330.9667 Red. masses -- 1.1191 1.2664 1.1000 Frc consts -- 1.0611 1.2600 1.1481 IR Inten -- 0.5172 0.0088 10.2282 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.00 -0.02 0.05 0.00 0.02 0.04 0.00 2 6 0.01 0.06 0.00 0.02 0.05 0.00 0.02 -0.04 0.00 3 6 -0.04 -0.02 0.00 -0.08 -0.05 0.00 0.03 -0.03 0.00 4 6 -0.04 0.02 0.00 0.08 -0.05 0.00 0.03 0.03 0.00 5 1 0.00 -0.10 0.00 0.00 0.11 0.00 0.00 -0.49 0.00 6 1 -0.22 0.14 0.00 -0.30 0.16 0.00 -0.45 0.14 0.00 7 1 0.58 -0.28 0.00 0.52 -0.30 0.00 -0.19 0.07 0.00 8 1 0.58 0.28 0.00 -0.52 -0.30 0.00 -0.19 -0.07 0.00 9 1 0.00 0.10 0.00 0.00 0.11 0.00 0.00 0.49 0.00 10 1 -0.22 -0.14 0.00 0.30 0.16 0.00 -0.45 -0.14 0.00 16 17 18 A A A Frequencies -- 1351.5102 1774.7352 1778.3397 Red. masses -- 1.2891 9.0310 8.1762 Frc consts -- 1.3873 16.7592 15.2347 IR Inten -- 31.9599 0.2068 0.1417 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.07 0.00 0.22 0.30 0.00 0.22 0.31 0.00 2 6 -0.02 0.07 0.00 -0.22 0.30 0.00 0.22 -0.31 0.00 3 6 -0.09 -0.01 0.00 0.36 -0.30 0.00 -0.25 0.35 0.00 4 6 0.09 -0.01 0.00 -0.36 -0.30 0.00 -0.25 -0.35 0.00 5 1 0.01 -0.53 0.00 0.19 0.01 0.00 0.20 -0.05 0.00 6 1 0.42 -0.11 0.00 0.12 0.19 0.00 -0.12 -0.18 0.00 7 1 0.11 -0.08 0.00 0.03 -0.22 0.00 0.29 0.05 0.00 8 1 -0.11 -0.08 0.00 -0.03 -0.22 0.00 0.29 -0.05 0.00 9 1 -0.01 -0.53 0.00 -0.19 0.01 0.00 0.20 0.05 0.00 10 1 -0.42 -0.11 0.00 -0.12 0.19 0.00 -0.12 0.18 0.00 19 20 21 A A A Frequencies -- 2719.6664 2722.2566 2744.8757 Red. masses -- 1.0799 1.0849 1.0820 Frc consts -- 4.7059 4.7368 4.8030 IR Inten -- 30.9910 1.4203 46.7693 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 0.00 -0.04 0.03 0.00 -0.03 0.02 0.00 2 6 -0.04 -0.03 0.00 0.04 0.03 0.00 -0.03 -0.02 0.00 3 6 0.01 0.02 0.00 0.00 -0.02 0.00 -0.02 -0.04 0.00 4 6 0.01 -0.02 0.00 0.00 -0.02 0.00 -0.02 0.04 0.00 5 1 0.39 0.01 0.00 0.43 0.01 0.00 0.29 0.01 0.00 6 1 0.13 0.42 0.00 -0.14 -0.44 0.00 0.07 0.24 0.00 7 1 -0.16 -0.36 0.00 0.13 0.28 0.00 0.24 0.54 0.00 8 1 -0.16 0.36 0.00 -0.13 0.28 0.00 0.24 -0.54 0.00 9 1 0.38 -0.01 0.00 -0.43 0.01 0.00 0.29 -0.01 0.00 10 1 0.13 -0.42 0.00 0.14 -0.44 0.00 0.07 -0.24 0.00 22 23 24 A A A Frequencies -- 2754.3664 2782.5183 2789.0589 Red. masses -- 1.0849 1.0552 1.0544 Frc consts -- 4.8492 4.8135 4.8324 IR Inten -- 135.5950 144.2283 72.3357 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.00 0.03 0.04 0.00 -0.03 -0.04 0.00 2 6 0.02 0.02 0.00 0.03 -0.04 0.00 0.03 -0.04 0.00 3 6 0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.22 0.00 0.00 -0.51 0.02 0.00 0.51 -0.02 0.00 6 1 -0.06 -0.20 0.00 0.17 0.45 0.00 0.17 0.45 0.00 7 1 -0.26 -0.58 0.00 0.02 0.04 0.00 0.01 0.02 0.00 8 1 0.26 -0.58 0.00 0.02 -0.04 0.00 -0.01 0.02 0.00 9 1 -0.22 0.00 0.00 -0.51 -0.02 0.00 -0.51 -0.02 0.00 10 1 0.06 -0.20 0.00 0.17 -0.45 0.00 -0.17 0.45 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 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 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 -- 87.17371 307.70943 394.88254 X 1.00000 0.00000 -0.00005 Y 0.00000 1.00000 0.00002 Z 0.00005 -0.00002 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.99358 0.28148 0.21934 Rotational constants (GHZ): 20.70281 5.86508 4.57032 1 imaginary frequencies ignored. Zero-point vibrational energy 205883.1 (Joules/Mol) 49.20725 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 407.69 689.91 804.77 979.56 1310.14 (Kelvin) 1348.85 1417.78 1499.36 1502.11 1509.36 1629.92 1825.24 1869.67 1914.96 1944.52 2553.44 2558.63 3912.99 3916.72 3949.26 3962.91 4003.42 4012.83 Zero-point correction= 0.078417 (Hartree/Particle) Thermal correction to Energy= 0.082533 Thermal correction to Enthalpy= 0.083477 Thermal correction to Gibbs Free Energy= 0.052312 Sum of electronic and zero-point Energies= 0.125331 Sum of electronic and thermal Energies= 0.129448 Sum of electronic and thermal Enthalpies= 0.130392 Sum of electronic and thermal Free Energies= 0.099227 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 51.790 14.151 65.592 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 23.875 Vibrational 50.013 8.190 3.833 Vibration 1 0.682 1.704 1.513 Vibration 2 0.836 1.295 0.711 Vibration 3 0.915 1.119 0.525 Q Log10(Q) Ln(Q) Total Bot 0.866982D-24 -24.061990 -55.404779 Total V=0 0.101655D+13 12.007128 27.647435 Vib (Bot) 0.150680D-35 -35.821945 -82.483077 Vib (Bot) 1 0.677295D+00 -0.169222 -0.389649 Vib (Bot) 2 0.348931D+00 -0.457261 -1.052882 Vib (Bot) 3 0.278044D+00 -0.555886 -1.279975 Vib (V=0) 0.176674D+01 0.247173 0.569137 Vib (V=0) 1 0.134186D+01 0.127707 0.294057 Vib (V=0) 2 0.110972D+01 0.045212 0.104103 Vib (V=0) 3 0.107211D+01 0.030239 0.069628 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.368420D+05 4.566344 10.514395 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000098325 0.000138379 0.000085212 2 6 0.000089888 -0.000136997 0.000091798 3 6 0.000014539 -0.000033531 -0.000045901 4 6 0.000013213 0.000033283 -0.000045691 5 1 0.000008152 -0.000049913 -0.000012466 6 1 -0.000075986 0.000077080 -0.000039000 7 1 -0.000037514 0.000007090 0.000006863 8 1 -0.000043847 -0.000007295 0.000012302 9 1 0.000009547 0.000049752 -0.000013820 10 1 -0.000076317 -0.000077847 -0.000039297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000138379 RMS 0.000061626 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000101395 RMS 0.000037316 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 --- 0.04665 0.04665 0.08556 0.08611 0.10521 Eigenvalues --- 0.10528 0.11166 0.11552 0.13749 0.16951 Eigenvalues --- 0.26847 0.26925 0.27686 0.27893 0.28077 Eigenvalues --- 0.28146 0.43034 0.77077 0.78366 Eigenvalue 1 is -9.50D-04 should be greater than 0.000000 Eigenvector: D9 D11 D10 D12 D4 1 0.51729 0.49949 0.49949 0.48169 0.02237 D6 D2 D8 D7 D1 1 0.02237 0.01127 0.01127 -0.00754 -0.00754 Angle between quadratic step and forces= 74.47 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00249906 RMS(Int)= 0.00000314 Iteration 2 RMS(Cart)= 0.00000436 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52331 0.00003 0.00000 0.00003 0.00003 2.52334 R2 2.04130 0.00005 0.00000 0.00028 0.00028 2.04158 R3 2.04275 -0.00010 0.00000 -0.00047 -0.00047 2.04228 R4 2.52331 0.00003 0.00000 0.00003 0.00003 2.52334 R5 2.04274 -0.00010 0.00000 -0.00047 -0.00047 2.04228 R6 2.04130 0.00005 0.00000 0.00028 0.00028 2.04158 R7 2.77488 -0.00004 0.00000 -0.00012 -0.00012 2.77476 R8 2.06842 0.00002 0.00000 0.00008 0.00008 2.06849 R9 2.06842 0.00002 0.00000 0.00008 0.00008 2.06849 A1 2.14789 -0.00003 0.00000 -0.00039 -0.00039 2.14751 A2 2.16031 0.00006 0.00000 0.00069 0.00069 2.16099 A3 1.97499 -0.00003 0.00000 -0.00030 -0.00030 1.97469 A4 2.16031 0.00006 0.00000 0.00068 0.00068 2.16099 A5 2.14789 -0.00003 0.00000 -0.00039 -0.00039 2.14751 A6 1.97498 -0.00003 0.00000 -0.00030 -0.00030 1.97469 A7 2.18672 0.00001 0.00000 0.00003 0.00003 2.18676 A8 2.10122 0.00000 0.00000 -0.00006 -0.00006 2.10116 A9 1.99525 0.00000 0.00000 0.00002 0.00002 1.99527 A10 2.18672 0.00001 0.00000 0.00003 0.00003 2.18676 A11 2.10122 0.00000 0.00000 -0.00006 -0.00006 2.10116 A12 1.99524 0.00000 0.00000 0.00003 0.00003 1.99527 D1 3.14091 0.00001 0.00000 0.00082 0.00082 -3.14146 D2 -0.00122 0.00002 0.00000 0.00102 0.00102 -0.00020 D3 -0.00107 0.00002 0.00000 0.00101 0.00101 -0.00006 D4 3.13998 0.00004 0.00000 0.00121 0.00121 3.14119 D5 0.00104 -0.00002 0.00000 -0.00110 -0.00110 -0.00006 D6 -3.14037 -0.00004 0.00000 -0.00162 -0.00162 3.14119 D7 -3.14071 -0.00001 0.00000 -0.00074 -0.00074 -3.14146 D8 0.00107 -0.00002 0.00000 -0.00127 -0.00127 -0.00020 D9 -0.00462 0.00000 0.00000 -0.00459 -0.00459 -0.00922 D10 3.13748 -0.00002 0.00000 -0.00478 -0.00478 3.13269 D11 3.13679 0.00001 0.00000 -0.00410 -0.00410 3.13269 D12 -0.00429 0.00000 0.00000 -0.00429 -0.00429 -0.00858 Item Value Threshold Converged? Maximum Force 0.000101 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.006255 0.001800 NO RMS Displacement 0.002499 0.001200 NO Predicted change in Energy=-3.494604D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-134|Freq|RPM6|ZDO|C4H6|WCC14|12-Feb-2018|0| |#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,-0.8508375786,-1.5064972647,0.6281420653|C,-0.855 1441609,1.5047284778,0.6286437706|C,-1.5404383189,0.7324764074,-0.2180 943198|C,-1.5402449926,-0.7359277527,-0.2167882277|H,-0.8776953554,-2. 5859239145,0.5970109732|H,-0.2194581662,1.1192971385,1.4134037092|H,-2 .1676024262,1.1824664322,-0.9941307196|H,-2.1706152406,-1.1874574551,- 0.9893248982|H,-0.8822736628,2.5840915256,0.595581568|H,-0.2116100977, -1.1195025945,1.4092500792||Version=EM64W-G09RevD.01|State=1-A|HF=0.04 69144|RMSD=1.109e-009|RMSF=6.163e-005|ZeroPoint=0.0784167|Thermal=0.08 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Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 12 21:03:53 2018.