Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3684. 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 25-Jan-2018 ****************************************** %chk=H:\computaional year 3\exercise 1\butadiene pop.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 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 -1.57895 1.31579 0. H -1.94484 2.2426 0.4512 C -2.39801 0.29487 -0.25454 H -3.45543 0.31473 -0.03496 H -2.07305 -0.63167 -0.70699 C -0.14004 1.31587 -0.30461 H 0.22584 2.24263 -0.75565 C 0.67886 0.29478 -0.05004 H 1.73627 0.31447 -0.26954 H 0.35364 -0.63172 0.40235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0938 estimate D2E/DX2 ! ! R2 R(1,3) 1.3334 estimate D2E/DX2 ! ! R3 R(1,6) 1.4708 estimate D2E/DX2 ! ! R4 R(3,4) 1.0802 estimate D2E/DX2 ! ! R5 R(3,5) 1.0811 estimate D2E/DX2 ! ! R6 R(6,7) 1.0937 estimate D2E/DX2 ! ! R7 R(6,8) 1.3334 estimate D2E/DX2 ! ! R8 R(8,9) 1.0801 estimate D2E/DX2 ! ! R9 R(8,10) 1.0811 estimate D2E/DX2 ! ! A1 A(2,1,3) 121.4676 estimate D2E/DX2 ! ! A2 A(2,1,6) 114.3711 estimate D2E/DX2 ! ! A3 A(3,1,6) 124.1567 estimate D2E/DX2 ! ! A4 A(1,3,4) 123.2611 estimate D2E/DX2 ! ! A5 A(1,3,5) 123.4659 estimate D2E/DX2 ! ! A6 A(4,3,5) 113.2717 estimate D2E/DX2 ! ! A7 A(1,6,7) 114.3767 estimate D2E/DX2 ! ! A8 A(1,6,8) 124.1413 estimate D2E/DX2 ! ! A9 A(7,6,8) 121.4774 estimate D2E/DX2 ! ! A10 A(6,8,9) 123.2617 estimate D2E/DX2 ! ! A11 A(6,8,10) 123.4625 estimate D2E/DX2 ! ! A12 A(9,8,10) 113.2744 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -0.0963 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 179.4517 estimate D2E/DX2 ! ! D3 D(6,1,3,4) -179.2751 estimate D2E/DX2 ! ! D4 D(6,1,3,5) 0.273 estimate D2E/DX2 ! ! D5 D(2,1,6,7) -43.0524 estimate D2E/DX2 ! ! D6 D(2,1,6,8) 136.1776 estimate D2E/DX2 ! ! D7 D(3,1,6,7) 136.1786 estimate D2E/DX2 ! ! D8 D(3,1,6,8) -44.5914 estimate D2E/DX2 ! ! D9 D(1,6,8,9) -179.278 estimate D2E/DX2 ! ! D10 D(1,6,8,10) 0.2718 estimate D2E/DX2 ! ! D11 D(7,6,8,9) -0.1004 estimate D2E/DX2 ! ! D12 D(7,6,8,10) 179.4494 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 43 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.578947 1.315789 0.000000 2 1 0 -1.944841 2.242595 0.451197 3 6 0 -2.398014 0.294867 -0.254542 4 1 0 -3.455434 0.314728 -0.034964 5 1 0 -2.073048 -0.631673 -0.706988 6 6 0 -0.140040 1.315869 -0.304612 7 1 0 0.225837 2.242627 -0.755650 8 6 0 0.678860 0.294784 -0.050040 9 1 0 1.736271 0.314465 -0.269541 10 1 0 0.353643 -0.631718 0.402348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093813 0.000000 3 C 1.333396 2.120631 0.000000 4 H 2.127099 2.496981 1.080160 0.000000 5 H 2.129924 3.101491 1.081104 1.805071 0.000000 6 C 1.470796 2.165035 2.478588 3.473734 2.773328 7 H 2.165013 2.483611 3.305975 4.217575 3.680875 8 C 2.478437 3.305906 3.083663 4.134370 2.977062 9 H 3.473611 4.217551 4.134359 5.197002 3.949360 10 H 2.773008 3.680637 2.976857 3.949186 2.668231 6 7 8 9 10 6 C 0.000000 7 H 1.093701 0.000000 8 C 1.333424 2.120662 0.000000 9 H 2.127107 2.497103 1.080132 0.000000 10 H 2.129932 3.101476 1.081123 1.805092 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.719400 0.543160 0.152292 2 1 0 -1.085294 1.469966 0.603489 3 6 0 -1.538467 -0.477762 -0.102250 4 1 0 -2.595887 -0.457901 0.117328 5 1 0 -1.213501 -1.404302 -0.554696 6 6 0 0.719507 0.543240 -0.152320 7 1 0 1.085384 1.469998 -0.603358 8 6 0 1.538407 -0.477845 0.102252 9 1 0 2.595818 -0.458164 -0.117249 10 1 0 1.213190 -1.404347 0.554640 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5158561 5.5942343 4.6171655 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.359468529274 1.026423071946 0.287790298211 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 -2.050908073721 2.777832554421 1.140429060191 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C3 Shell 3 SP 6 bf 6 - 9 -2.907280743758 -0.902839991320 -0.193224371106 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H4 Shell 4 S 6 bf 10 - 10 -4.905514953139 -0.865308244170 0.221717913701 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H5 Shell 5 S 6 bf 11 - 11 -2.293183910504 -2.653746810654 -1.048223401025 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C6 Shell 6 SP 6 bf 12 - 15 1.359671631410 1.026574390978 -0.287842958579 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 16 - 16 2.051078868956 2.777893238277 -1.140181254104 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C8 Shell 8 SP 6 bf 17 - 20 2.907168461646 -0.902996537208 0.193228402522 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 21 - 21 4.905385659619 -0.865804733612 -0.221568373373 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 2.292597488639 -2.653831610634 1.048117828325 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 70.6104256550 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=887893. 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) = 0.464522550409E-01 A.U. after 12 cycles NFock= 11 Conv=0.66D-08 -V/T= 1.0035 ********************************************************************** 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 -- -1.03431 -0.94202 -0.80281 -0.68313 -0.61422 Alpha occ. eigenvalues -- -0.54482 -0.53672 -0.47185 -0.43498 -0.41332 Alpha occ. eigenvalues -- -0.35901 Alpha virt. eigenvalues -- 0.01945 0.06359 0.15998 0.19575 0.21084 Alpha virt. eigenvalues -- 0.21447 0.21753 0.23286 0.23334 0.23591 Alpha virt. eigenvalues -- 0.24263 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03431 -0.94202 -0.80281 -0.68313 -0.61422 1 1 C 1S 0.50839 0.32406 -0.28403 0.30966 -0.00224 2 1PX 0.05419 -0.22634 -0.23244 -0.14588 -0.29119 3 1PY -0.08923 -0.10314 -0.23128 0.13389 0.30506 4 1PZ -0.03971 -0.01370 -0.01213 0.12958 0.11797 5 2 H 1S 0.18135 0.13799 -0.19870 0.27751 0.26570 6 3 C 1S 0.36779 0.47762 0.37306 -0.22778 0.04128 7 1PX 0.11687 0.02859 -0.10603 0.12960 -0.34807 8 1PY 0.10336 0.09705 -0.13104 0.29622 0.14101 9 1PZ 0.02204 0.02765 -0.01884 0.11769 0.09472 10 4 H 1S 0.12214 0.21094 0.22883 -0.17468 0.25324 11 5 H 1S 0.14535 0.17419 0.22754 -0.26520 -0.14759 12 6 C 1S 0.50841 -0.32406 -0.28404 -0.30962 -0.00229 13 1PX -0.05419 -0.22627 0.23245 -0.14601 0.29115 14 1PY -0.08925 0.10311 -0.23132 -0.13398 0.30507 15 1PZ 0.03972 -0.01370 0.01215 0.12961 -0.11793 16 7 H 1S 0.18138 -0.13801 -0.19874 -0.27759 0.26567 17 8 C 1S 0.36783 -0.47754 0.37318 0.22772 0.04134 18 1PX -0.11686 0.02857 0.10604 0.12943 0.34820 19 1PY 0.10338 -0.09706 -0.13106 -0.29621 0.14083 20 1PZ -0.02204 0.02765 0.01884 0.11768 -0.09465 21 9 H 1S 0.12216 -0.21090 0.22890 0.17459 0.25332 22 10 H 1S 0.14537 -0.17414 0.22758 0.26516 -0.14750 6 7 8 9 10 O O O O O Eigenvalues -- -0.54482 -0.53672 -0.47185 -0.43498 -0.41332 1 1 C 1S 0.00863 0.05360 0.08179 -0.05077 -0.02542 2 1PX -0.31055 -0.04402 0.06047 -0.40062 0.08575 3 1PY -0.30632 -0.24126 0.20665 0.14839 -0.32695 4 1PZ -0.00022 -0.24788 0.25003 0.11147 0.38962 5 2 H 1S -0.11291 -0.17838 0.25733 0.23393 -0.14555 6 3 C 1S -0.01893 0.01250 -0.01540 0.00804 0.04585 7 1PX 0.15659 0.44842 0.19209 0.31092 0.14281 8 1PY 0.40261 0.07138 -0.38439 -0.11588 -0.06716 9 1PZ 0.16568 -0.15131 -0.08620 -0.12726 0.42747 10 4 H 1S -0.09530 -0.32549 -0.17135 -0.27265 -0.01824 11 5 H 1S -0.27094 0.09250 0.31049 0.21710 -0.04662 12 6 C 1S 0.00864 -0.05358 -0.08175 -0.05077 0.02547 13 1PX 0.31057 -0.04411 0.06024 0.40074 0.08534 14 1PY -0.30625 0.24138 -0.20667 0.14856 0.32675 15 1PZ 0.00012 -0.24786 0.25008 -0.11089 0.38972 16 7 H 1S -0.11283 0.17842 -0.25739 0.23389 0.14531 17 8 C 1S -0.01895 -0.01251 0.01538 0.00804 -0.04587 18 1PX -0.15633 0.44838 0.19235 -0.31077 0.14307 19 1PY 0.40269 -0.07164 0.38441 -0.11560 0.06720 20 1PZ -0.16576 -0.15118 -0.08621 0.12762 0.42731 21 9 H 1S -0.09518 0.32545 0.17149 -0.27256 0.01849 22 10 H 1S -0.27102 -0.09236 -0.31060 0.21705 0.04641 11 12 13 14 15 O V V V V Eigenvalues -- -0.35901 0.01945 0.06359 0.15998 0.19575 1 1 C 1S -0.00547 0.00903 0.00689 0.27196 -0.03623 2 1PX -0.07226 -0.08610 0.09151 0.57607 -0.04535 3 1PY 0.11070 0.16880 -0.21630 -0.02109 -0.35072 4 1PZ -0.41743 -0.41338 0.49313 -0.12145 -0.20138 5 2 H 1S -0.06061 0.04699 0.06012 0.05920 0.39858 6 3 C 1S 0.02270 -0.02399 -0.03304 -0.00378 -0.08192 7 1PX -0.07060 0.07673 -0.10641 0.13600 -0.01761 8 1PY 0.23491 -0.23131 0.13222 -0.00100 -0.29745 9 1PZ -0.49363 0.48044 -0.40995 -0.03072 -0.09049 10 4 H 1S -0.01036 0.00734 0.01034 0.21668 0.08784 11 5 H 1S -0.00859 -0.00158 -0.00258 -0.09532 -0.25147 12 6 C 1S -0.00546 -0.00903 0.00688 -0.27190 -0.03581 13 1PX 0.07225 -0.08609 -0.09146 0.57614 0.04518 14 1PY 0.11070 -0.16879 -0.21622 0.02099 -0.35039 15 1PZ 0.41749 -0.41347 -0.49310 -0.12134 0.20127 16 7 H 1S -0.06058 -0.04697 0.06011 -0.05910 0.39800 17 8 C 1S 0.02270 0.02399 -0.03304 0.00368 -0.08199 18 1PX 0.07061 0.07675 0.10639 0.13604 0.01757 19 1PY 0.23487 0.23131 0.13214 0.00087 -0.29741 20 1PZ 0.49368 0.48052 0.40990 -0.03070 0.09045 21 9 H 1S -0.01037 -0.00735 0.01033 -0.21662 0.08788 22 10 H 1S -0.00858 0.00159 -0.00258 0.09531 -0.25133 16 17 18 19 20 V V V V V Eigenvalues -- 0.21084 0.21447 0.21753 0.23286 0.23334 1 1 C 1S 0.24522 -0.39069 -0.26644 -0.04186 -0.23230 2 1PX 0.04793 0.15165 0.17604 -0.22325 0.20447 3 1PY 0.29860 0.22500 0.14693 0.12014 0.03947 4 1PZ 0.07865 0.03268 0.04466 0.08834 -0.00844 5 2 H 1S -0.43693 0.15053 0.10847 -0.15022 0.18330 6 3 C 1S -0.07944 0.19041 0.09216 -0.17886 0.40647 7 1PX -0.07994 0.22642 0.44279 0.37096 -0.11781 8 1PY 0.18231 0.36070 0.12708 -0.07916 0.09198 9 1PZ 0.10782 0.11598 -0.04462 -0.10423 0.05628 10 4 H 1S -0.04531 0.02338 0.35014 0.46102 -0.39088 11 5 H 1S 0.30234 0.13354 -0.13372 -0.08299 -0.15115 12 6 C 1S -0.24481 0.39119 -0.26606 0.04378 -0.23205 13 1PX 0.04830 0.15195 -0.17574 -0.22162 -0.20591 14 1PY -0.29907 -0.22519 0.14625 -0.12034 0.03874 15 1PZ 0.07881 0.03270 -0.04452 0.08816 0.00900 16 7 H 1S 0.43703 -0.15086 0.10871 0.14862 0.18429 17 8 C 1S 0.07927 -0.19057 0.09210 0.17623 0.40794 18 1PX -0.07952 0.22708 -0.44236 0.37021 0.12040 19 1PY -0.18296 -0.36092 0.12631 0.07798 0.09234 20 1PZ 0.10795 0.11590 0.04490 -0.10362 -0.05692 21 9 H 1S 0.04506 -0.02397 0.34991 -0.45843 -0.39422 22 10 H 1S -0.30266 -0.13325 -0.13440 0.08353 -0.15089 21 22 V V Eigenvalues -- 0.23591 0.24263 1 1 C 1S -0.17894 0.01319 2 1PX 0.11203 0.02100 3 1PY -0.15704 0.28329 4 1PZ -0.10935 0.08054 5 2 H 1S 0.27927 -0.20720 6 3 C 1S -0.20208 0.37804 7 1PX -0.07802 0.06684 8 1PY 0.30190 -0.14902 9 1PZ 0.14616 -0.06876 10 4 H 1S 0.02517 -0.16863 11 5 H 1S 0.42525 -0.40848 12 6 C 1S -0.17900 -0.01354 13 1PX -0.11232 0.02075 14 1PY -0.15721 -0.28341 15 1PZ 0.10945 0.08062 16 7 H 1S 0.27958 0.20762 17 8 C 1S -0.20161 -0.37789 18 1PX 0.07847 0.06686 19 1PY 0.30178 0.14920 20 1PZ -0.14616 -0.06882 21 9 H 1S 0.02455 0.16853 22 10 H 1S 0.42493 0.40852 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10586 2 1PX -0.01168 0.97875 3 1PY 0.05837 -0.02666 1.03797 4 1PZ 0.02512 -0.00895 0.03117 0.99013 5 2 H 1S 0.56271 -0.27283 0.68028 0.32775 0.85877 6 3 C 1S 0.32544 -0.30042 -0.39590 -0.09596 -0.00798 7 1PX 0.32355 -0.11402 -0.40503 0.05719 -0.00465 8 1PY 0.38959 -0.39582 -0.19092 -0.39972 -0.02166 9 1PZ 0.09262 0.05574 -0.40231 0.79948 -0.01317 10 4 H 1S -0.01424 -0.00119 0.00991 0.00282 -0.02234 11 5 H 1S 0.00429 0.01144 0.01451 0.00338 0.08891 12 6 C 1S 0.26147 0.46082 -0.02296 -0.10662 -0.02063 13 1PX -0.46086 -0.63707 0.02238 0.18310 0.02969 14 1PY -0.02299 -0.02242 0.09258 0.01957 0.01341 15 1PZ 0.10662 0.18308 -0.01956 0.18104 0.01623 16 7 H 1S -0.02064 -0.02969 0.01342 -0.01622 -0.00239 17 8 C 1S -0.00453 -0.01081 0.00785 0.00459 0.03269 18 1PX 0.01839 0.02877 0.00178 -0.02116 -0.04104 19 1PY 0.00050 -0.00662 -0.01072 0.01217 0.00358 20 1PZ -0.01515 0.00264 -0.03009 -0.01012 -0.07036 21 9 H 1S 0.05262 0.07809 -0.00600 -0.01771 -0.01135 22 10 H 1S -0.01915 -0.02848 0.00012 0.00393 0.00639 6 7 8 9 10 6 3 C 1S 1.11919 7 1PX -0.03934 1.09643 8 1PY -0.05132 -0.04587 1.06594 9 1PZ -0.00989 -0.02898 0.02953 1.04959 10 4 H 1S 0.55677 -0.79035 0.04345 0.17578 0.85115 11 5 H 1S 0.55356 0.26998 -0.68627 -0.34085 -0.00046 12 6 C 1S -0.00453 -0.01840 0.00050 0.01514 0.05262 13 1PX 0.01082 0.02879 0.00663 0.00263 -0.07810 14 1PY 0.00785 -0.00176 -0.01071 0.03009 -0.00600 15 1PZ -0.00458 -0.02116 -0.01216 -0.01012 0.01770 16 7 H 1S 0.03269 0.04104 0.00357 0.07034 -0.01135 17 8 C 1S -0.01060 -0.01277 0.01820 -0.03164 0.00386 18 1PX 0.01277 0.00769 0.00471 -0.00009 -0.00206 19 1PY 0.01820 -0.00472 0.04772 -0.09507 -0.00700 20 1PZ 0.03164 -0.00009 0.09508 -0.13925 -0.01000 21 9 H 1S 0.00386 0.00206 -0.00700 0.01001 0.00861 22 10 H 1S 0.00229 0.00957 -0.00111 0.00727 -0.00279 11 12 13 14 15 11 5 H 1S 0.84623 12 6 C 1S -0.01915 1.10585 13 1PX 0.02847 0.01170 0.97875 14 1PY 0.00013 0.05838 0.02666 1.03797 15 1PZ -0.00392 -0.02512 -0.00894 -0.03115 0.99013 16 7 H 1S 0.00638 0.56278 0.27284 0.68027 -0.32766 17 8 C 1S 0.00229 0.32541 0.30039 -0.39593 0.09596 18 1PX -0.00957 -0.32346 -0.11394 0.40496 0.05722 19 1PY -0.00111 0.38964 0.39580 -0.19109 0.39969 20 1PZ -0.00728 -0.09263 0.05571 0.40228 0.79953 21 9 H 1S -0.00279 -0.01424 0.00119 0.00992 -0.00283 22 10 H 1S 0.01501 0.00429 -0.01144 0.01451 -0.00338 16 17 18 19 20 16 7 H 1S 0.85877 17 8 C 1S -0.00798 1.11920 18 1PX 0.00465 0.03933 1.09645 19 1PY -0.02166 -0.05133 0.04586 1.06592 20 1PZ 0.01317 0.00989 -0.02897 -0.02953 1.04956 21 9 H 1S -0.02232 0.55678 0.79037 0.04331 -0.17571 22 10 H 1S 0.08890 0.55356 -0.27015 -0.68623 0.34079 21 22 21 9 H 1S 0.85116 22 10 H 1S -0.00046 0.84622 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10586 2 1PX 0.00000 0.97875 3 1PY 0.00000 0.00000 1.03797 4 1PZ 0.00000 0.00000 0.00000 0.99013 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85877 6 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 C 1S 1.11919 7 1PX 0.00000 1.09643 8 1PY 0.00000 0.00000 1.06594 9 1PZ 0.00000 0.00000 0.00000 1.04959 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.85115 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.84623 12 6 C 1S 0.00000 1.10585 13 1PX 0.00000 0.00000 0.97875 14 1PY 0.00000 0.00000 0.00000 1.03797 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.99013 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.85877 17 8 C 1S 0.00000 1.11920 18 1PX 0.00000 0.00000 1.09645 19 1PY 0.00000 0.00000 0.00000 1.06592 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.04956 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 0.85116 22 10 H 1S 0.00000 0.84622 Gross orbital populations: 1 1 1 C 1S 1.10586 2 1PX 0.97875 3 1PY 1.03797 4 1PZ 0.99013 5 2 H 1S 0.85877 6 3 C 1S 1.11919 7 1PX 1.09643 8 1PY 1.06594 9 1PZ 1.04959 10 4 H 1S 0.85115 11 5 H 1S 0.84623 12 6 C 1S 1.10585 13 1PX 0.97875 14 1PY 1.03797 15 1PZ 0.99013 16 7 H 1S 0.85877 17 8 C 1S 1.11920 18 1PX 1.09645 19 1PY 1.06592 20 1PZ 1.04956 21 9 H 1S 0.85116 22 10 H 1S 0.84622 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.112711 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.858773 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.331150 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.851154 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.846226 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.112700 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.858772 0.000000 0.000000 0.000000 8 C 0.000000 4.331132 0.000000 0.000000 9 H 0.000000 0.000000 0.851160 0.000000 10 H 0.000000 0.000000 0.000000 0.846222 Mulliken charges: 1 1 C -0.112711 2 H 0.141227 3 C -0.331150 4 H 0.148846 5 H 0.153774 6 C -0.112700 7 H 0.141228 8 C -0.331132 9 H 0.148840 10 H 0.153778 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028516 3 C -0.028530 6 C 0.028528 8 C -0.028514 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.1427 Z= 0.0001 Tot= 0.1427 N-N= 7.061042565495D+01 E-N=-1.143412357635D+02 KE=-1.311232578986D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034309 -1.013618 2 O -0.942018 -0.919945 3 O -0.802814 -0.789236 4 O -0.683134 -0.673589 5 O -0.614218 -0.577702 6 O -0.544817 -0.475380 7 O -0.536723 -0.498306 8 O -0.471849 -0.460865 9 O -0.434980 -0.423348 10 O -0.413319 -0.383739 11 O -0.359011 -0.340436 12 V 0.019447 -0.241445 13 V 0.063590 -0.213475 14 V 0.159976 -0.164510 15 V 0.195750 -0.190146 16 V 0.210840 -0.215638 17 V 0.214469 -0.145260 18 V 0.217531 -0.160817 19 V 0.232863 -0.178404 20 V 0.233338 -0.205498 21 V 0.235906 -0.192336 22 V 0.242628 -0.195007 Total kinetic energy from orbitals=-1.311232578986D+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 0.000006663 0.000058983 0.000024641 2 1 0.000011802 -0.000009234 -0.000007836 3 6 -0.000038338 -0.000026226 -0.000008918 4 1 0.000019574 0.000005954 -0.000000038 5 1 0.000010304 -0.000014445 -0.000006096 6 6 -0.000024687 -0.000035231 0.000007288 7 1 0.000006505 0.000026579 -0.000011948 8 6 0.000020240 -0.000004092 0.000001311 9 1 -0.000007378 0.000005677 0.000000427 10 1 -0.000004684 -0.000007964 0.000001168 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058983 RMS 0.000018992 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000034651 RMS 0.000011685 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 --- 0.01152 0.02121 0.02121 0.02969 0.02970 Eigenvalues --- 0.02970 0.02970 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.34376 0.34388 0.35645 0.35859 0.35861 Eigenvalues --- 0.35975 0.35978 0.58704 0.58711 RFO step: Lambda=-1.49190561D-08 EMin= 1.15225606D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00006367 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06701 -0.00002 0.00000 -0.00004 -0.00004 2.06696 R2 2.51975 0.00003 0.00000 0.00006 0.00006 2.51981 R3 2.77940 -0.00001 0.00000 -0.00003 -0.00003 2.77938 R4 2.04121 -0.00002 0.00000 -0.00005 -0.00005 2.04115 R5 2.04299 0.00002 0.00000 0.00005 0.00005 2.04304 R6 2.06680 0.00003 0.00000 0.00009 0.00009 2.06688 R7 2.51981 0.00001 0.00000 0.00002 0.00002 2.51982 R8 2.04115 -0.00001 0.00000 -0.00002 -0.00002 2.04113 R9 2.04303 0.00001 0.00000 0.00002 0.00002 2.04305 A1 2.12001 0.00002 0.00000 0.00010 0.00010 2.12011 A2 1.99615 0.00000 0.00000 0.00000 0.00000 1.99615 A3 2.16694 -0.00002 0.00000 -0.00009 -0.00009 2.16685 A4 2.15131 -0.00001 0.00000 -0.00004 -0.00004 2.15127 A5 2.15489 0.00000 0.00000 -0.00001 -0.00001 2.15488 A6 1.97696 0.00001 0.00000 0.00005 0.00005 1.97702 A7 1.99625 -0.00001 0.00000 -0.00005 -0.00005 1.99620 A8 2.16668 0.00001 0.00000 0.00005 0.00005 2.16673 A9 2.12018 0.00000 0.00000 0.00000 0.00000 2.12018 A10 2.15132 -0.00001 0.00000 -0.00004 -0.00004 2.15128 A11 2.15483 0.00000 0.00000 0.00001 0.00001 2.15484 A12 1.97701 0.00001 0.00000 0.00003 0.00003 1.97704 D1 -0.00168 0.00000 0.00000 -0.00007 -0.00007 -0.00175 D2 3.13202 0.00000 0.00000 0.00002 0.00002 3.13205 D3 -3.12894 0.00000 0.00000 -0.00001 -0.00001 -3.12895 D4 0.00476 0.00000 0.00000 0.00008 0.00008 0.00485 D5 -0.75141 0.00000 0.00000 0.00010 0.00010 -0.75131 D6 2.37675 0.00000 0.00000 0.00003 0.00003 2.37678 D7 2.37676 0.00000 0.00000 0.00004 0.00004 2.37681 D8 -0.77827 0.00000 0.00000 -0.00002 -0.00002 -0.77829 D9 -3.12899 0.00000 0.00000 0.00007 0.00007 -3.12892 D10 0.00474 0.00000 0.00000 0.00012 0.00012 0.00486 D11 -0.00175 0.00000 0.00000 0.00000 0.00000 -0.00175 D12 3.13198 0.00000 0.00000 0.00005 0.00005 3.13203 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000145 0.001800 YES RMS Displacement 0.000064 0.001200 YES Predicted change in Energy=-7.459524D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0938 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3334 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4708 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0802 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0811 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0937 -DE/DX = 0.0 ! ! R7 R(6,8) 1.3334 -DE/DX = 0.0 ! ! R8 R(8,9) 1.0801 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0811 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.4676 -DE/DX = 0.0 ! ! A2 A(2,1,6) 114.3711 -DE/DX = 0.0 ! ! A3 A(3,1,6) 124.1567 -DE/DX = 0.0 ! ! A4 A(1,3,4) 123.2611 -DE/DX = 0.0 ! ! A5 A(1,3,5) 123.4659 -DE/DX = 0.0 ! ! A6 A(4,3,5) 113.2717 -DE/DX = 0.0 ! ! A7 A(1,6,7) 114.3767 -DE/DX = 0.0 ! ! A8 A(1,6,8) 124.1413 -DE/DX = 0.0 ! ! A9 A(7,6,8) 121.4774 -DE/DX = 0.0 ! ! A10 A(6,8,9) 123.2617 -DE/DX = 0.0 ! ! A11 A(6,8,10) 123.4625 -DE/DX = 0.0 ! ! A12 A(9,8,10) 113.2744 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.0963 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 179.4517 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) -179.2751 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) 0.273 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) -43.0524 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) 136.1776 -DE/DX = 0.0 ! ! D7 D(3,1,6,7) 136.1786 -DE/DX = 0.0 ! ! D8 D(3,1,6,8) -44.5914 -DE/DX = 0.0 ! ! D9 D(1,6,8,9) -179.278 -DE/DX = 0.0 ! ! D10 D(1,6,8,10) 0.2718 -DE/DX = 0.0 ! ! D11 D(7,6,8,9) -0.1004 -DE/DX = 0.0 ! ! D12 D(7,6,8,10) 179.4494 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.578947 1.315789 0.000000 2 1 0 -1.944841 2.242595 0.451197 3 6 0 -2.398014 0.294867 -0.254542 4 1 0 -3.455434 0.314728 -0.034964 5 1 0 -2.073048 -0.631673 -0.706988 6 6 0 -0.140040 1.315869 -0.304612 7 1 0 0.225837 2.242627 -0.755650 8 6 0 0.678860 0.294784 -0.050040 9 1 0 1.736271 0.314465 -0.269541 10 1 0 0.353643 -0.631718 0.402348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093813 0.000000 3 C 1.333396 2.120631 0.000000 4 H 2.127099 2.496981 1.080160 0.000000 5 H 2.129924 3.101491 1.081104 1.805071 0.000000 6 C 1.470796 2.165035 2.478588 3.473734 2.773328 7 H 2.165013 2.483611 3.305975 4.217575 3.680875 8 C 2.478437 3.305906 3.083663 4.134370 2.977062 9 H 3.473611 4.217551 4.134359 5.197002 3.949360 10 H 2.773008 3.680637 2.976857 3.949186 2.668231 6 7 8 9 10 6 C 0.000000 7 H 1.093701 0.000000 8 C 1.333424 2.120662 0.000000 9 H 2.127107 2.497103 1.080132 0.000000 10 H 2.129932 3.101476 1.081123 1.805092 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.719400 0.543160 0.152292 2 1 0 -1.085294 1.469966 0.603489 3 6 0 -1.538467 -0.477762 -0.102250 4 1 0 -2.595887 -0.457901 0.117328 5 1 0 -1.213501 -1.404302 -0.554696 6 6 0 0.719507 0.543240 -0.152320 7 1 0 1.085384 1.469998 -0.603358 8 6 0 1.538407 -0.477845 0.102252 9 1 0 2.595818 -0.458164 -0.117249 10 1 0 1.213190 -1.404347 0.554640 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5158561 5.5942343 4.6171655 1|1| IMPERIAL COLLEGE-CHWS-288|FOpt|RPM6|ZDO|C4H6|XZ9215|25-Jan-2018|0 ||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gf print||Title Card Required||0,1|C,-1.57894736,1.31578945,0.|H,-1.94484 136,2.24259545,0.451197|C,-2.39801436,0.29486745,-0.254542|H,-3.455434 36,0.31472845,-0.034964|H,-2.07304836,-0.63167255,-0.706988|C,-0.14004 036,1.31586945,-0.304612|H,0.22583664,2.24262745,-0.75565|C,0.67885964 ,0.29478445,-0.05004|H,1.73627064,0.31446545,-0.269541|H,0.35364264,-0 .63171755,0.402348||Version=EM64W-G09RevD.01|State=1-A|HF=0.0464523|RM SD=6.604e-009|RMSF=1.899e-005|Dipole=-0.0000287,0.056147,0.000047|PG=C 01 [X(C4H6)]||@ THERE IS NOTHING NOBLE IN BEING SUPERIOR TO SOME OTHER MAN. TRUE NOBILITY IS BEING SUPERIOR TO YOUR FORMER SELF. -- HINDU PROVERB Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 25 11:41:09 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\computaional year 3\exercise 1\butadiene pop.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.57894736,1.31578945,0. H,0,-1.94484136,2.24259545,0.451197 C,0,-2.39801436,0.29486745,-0.254542 H,0,-3.45543436,0.31472845,-0.034964 H,0,-2.07304836,-0.63167255,-0.706988 C,0,-0.14004036,1.31586945,-0.304612 H,0,0.22583664,2.24262745,-0.75565 C,0,0.67885964,0.29478445,-0.05004 H,0,1.73627064,0.31446545,-0.269541 H,0,0.35364264,-0.63171755,0.402348 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0938 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3334 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.4708 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0802 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0811 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.0937 calculate D2E/DX2 analytically ! ! R7 R(6,8) 1.3334 calculate D2E/DX2 analytically ! ! R8 R(8,9) 1.0801 calculate D2E/DX2 analytically ! ! R9 R(8,10) 1.0811 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 121.4676 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 114.3711 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 124.1567 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 123.2611 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 123.4659 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 113.2717 calculate D2E/DX2 analytically ! ! A7 A(1,6,7) 114.3767 calculate D2E/DX2 analytically ! ! A8 A(1,6,8) 124.1413 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 121.4774 calculate D2E/DX2 analytically ! ! A10 A(6,8,9) 123.2617 calculate D2E/DX2 analytically ! ! A11 A(6,8,10) 123.4625 calculate D2E/DX2 analytically ! ! A12 A(9,8,10) 113.2744 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -0.0963 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 179.4517 calculate D2E/DX2 analytically ! ! D3 D(6,1,3,4) -179.2751 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,5) 0.273 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,7) -43.0524 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,8) 136.1776 calculate D2E/DX2 analytically ! ! D7 D(3,1,6,7) 136.1786 calculate D2E/DX2 analytically ! ! D8 D(3,1,6,8) -44.5914 calculate D2E/DX2 analytically ! ! D9 D(1,6,8,9) -179.278 calculate D2E/DX2 analytically ! ! D10 D(1,6,8,10) 0.2718 calculate D2E/DX2 analytically ! ! D11 D(7,6,8,9) -0.1004 calculate D2E/DX2 analytically ! ! D12 D(7,6,8,10) 179.4494 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 -1.578947 1.315789 0.000000 2 1 0 -1.944841 2.242595 0.451197 3 6 0 -2.398014 0.294867 -0.254542 4 1 0 -3.455434 0.314728 -0.034964 5 1 0 -2.073048 -0.631673 -0.706988 6 6 0 -0.140040 1.315869 -0.304612 7 1 0 0.225837 2.242627 -0.755650 8 6 0 0.678860 0.294784 -0.050040 9 1 0 1.736271 0.314465 -0.269541 10 1 0 0.353643 -0.631718 0.402348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093813 0.000000 3 C 1.333396 2.120631 0.000000 4 H 2.127099 2.496981 1.080160 0.000000 5 H 2.129924 3.101491 1.081104 1.805071 0.000000 6 C 1.470796 2.165035 2.478588 3.473734 2.773328 7 H 2.165013 2.483611 3.305975 4.217575 3.680875 8 C 2.478437 3.305906 3.083663 4.134370 2.977062 9 H 3.473611 4.217551 4.134359 5.197002 3.949360 10 H 2.773008 3.680637 2.976857 3.949186 2.668231 6 7 8 9 10 6 C 0.000000 7 H 1.093701 0.000000 8 C 1.333424 2.120662 0.000000 9 H 2.127107 2.497103 1.080132 0.000000 10 H 2.129932 3.101476 1.081123 1.805092 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.719400 0.543160 0.152292 2 1 0 -1.085294 1.469966 0.603489 3 6 0 -1.538467 -0.477762 -0.102250 4 1 0 -2.595887 -0.457901 0.117328 5 1 0 -1.213501 -1.404302 -0.554696 6 6 0 0.719507 0.543240 -0.152320 7 1 0 1.085384 1.469998 -0.603358 8 6 0 1.538407 -0.477845 0.102252 9 1 0 2.595818 -0.458164 -0.117249 10 1 0 1.213190 -1.404347 0.554640 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5158561 5.5942343 4.6171655 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.359468529274 1.026423071946 0.287790298211 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 -2.050908073721 2.777832554421 1.140429060191 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C3 Shell 3 SP 6 bf 6 - 9 -2.907280743758 -0.902839991320 -0.193224371106 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H4 Shell 4 S 6 bf 10 - 10 -4.905514953139 -0.865308244170 0.221717913701 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H5 Shell 5 S 6 bf 11 - 11 -2.293183910504 -2.653746810654 -1.048223401025 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C6 Shell 6 SP 6 bf 12 - 15 1.359671631410 1.026574390978 -0.287842958579 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 16 - 16 2.051078868956 2.777893238277 -1.140181254104 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C8 Shell 8 SP 6 bf 17 - 20 2.907168461646 -0.902996537208 0.193228402522 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 21 - 21 4.905385659619 -0.865804733612 -0.221568373373 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 2.292597488639 -2.653831610634 1.048117828325 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 70.6104256550 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 1\butadiene pop.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=887893. 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) = 0.464522550408E-01 A.U. after 2 cycles NFock= 1 Conv=0.90D-09 -V/T= 1.0035 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=3.63D-01 Max=3.20D+00 NDo= 33 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 33 RMS=4.17D-02 Max=2.32D-01 NDo= 33 LinEq1: Iter= 2 NonCon= 33 RMS=7.15D-03 Max=3.10D-02 NDo= 33 LinEq1: Iter= 3 NonCon= 33 RMS=8.50D-04 Max=3.60D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 33 RMS=7.14D-05 Max=2.78D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 33 RMS=8.87D-06 Max=3.00D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 33 RMS=9.75D-07 Max=3.43D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 13 RMS=1.53D-07 Max=4.93D-07 NDo= 33 LinEq1: Iter= 8 NonCon= 1 RMS=1.49D-08 Max=6.75D-08 NDo= 33 LinEq1: Iter= 9 NonCon= 0 RMS=1.82D-09 Max=8.86D-09 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 32.68 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 -- -1.03431 -0.94202 -0.80281 -0.68313 -0.61422 Alpha occ. eigenvalues -- -0.54482 -0.53672 -0.47185 -0.43498 -0.41332 Alpha occ. eigenvalues -- -0.35901 Alpha virt. eigenvalues -- 0.01945 0.06359 0.15998 0.19575 0.21084 Alpha virt. eigenvalues -- 0.21447 0.21753 0.23286 0.23334 0.23591 Alpha virt. eigenvalues -- 0.24263 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03431 -0.94202 -0.80281 -0.68313 -0.61422 1 1 C 1S 0.50839 0.32406 -0.28403 0.30966 -0.00224 2 1PX 0.05419 -0.22634 -0.23244 -0.14588 -0.29119 3 1PY -0.08923 -0.10314 -0.23128 0.13389 0.30505 4 1PZ -0.03971 -0.01370 -0.01213 0.12958 0.11797 5 2 H 1S 0.18135 0.13799 -0.19870 0.27751 0.26570 6 3 C 1S 0.36779 0.47762 0.37306 -0.22778 0.04128 7 1PX 0.11687 0.02859 -0.10603 0.12960 -0.34807 8 1PY 0.10336 0.09705 -0.13104 0.29622 0.14101 9 1PZ 0.02204 0.02765 -0.01884 0.11769 0.09472 10 4 H 1S 0.12214 0.21094 0.22883 -0.17468 0.25324 11 5 H 1S 0.14535 0.17419 0.22754 -0.26520 -0.14759 12 6 C 1S 0.50841 -0.32406 -0.28404 -0.30962 -0.00229 13 1PX -0.05419 -0.22627 0.23245 -0.14601 0.29115 14 1PY -0.08925 0.10311 -0.23132 -0.13398 0.30507 15 1PZ 0.03972 -0.01370 0.01215 0.12961 -0.11793 16 7 H 1S 0.18138 -0.13801 -0.19874 -0.27759 0.26567 17 8 C 1S 0.36783 -0.47754 0.37318 0.22772 0.04134 18 1PX -0.11686 0.02857 0.10604 0.12943 0.34820 19 1PY 0.10338 -0.09706 -0.13106 -0.29621 0.14083 20 1PZ -0.02204 0.02765 0.01884 0.11768 -0.09465 21 9 H 1S 0.12216 -0.21090 0.22890 0.17459 0.25332 22 10 H 1S 0.14537 -0.17414 0.22758 0.26516 -0.14750 6 7 8 9 10 O O O O O Eigenvalues -- -0.54482 -0.53672 -0.47185 -0.43498 -0.41332 1 1 C 1S 0.00863 0.05360 0.08179 -0.05077 -0.02542 2 1PX -0.31055 -0.04402 0.06047 -0.40062 0.08575 3 1PY -0.30632 -0.24126 0.20665 0.14839 -0.32695 4 1PZ -0.00022 -0.24788 0.25003 0.11147 0.38962 5 2 H 1S -0.11291 -0.17838 0.25733 0.23393 -0.14555 6 3 C 1S -0.01893 0.01250 -0.01540 0.00804 0.04585 7 1PX 0.15659 0.44842 0.19209 0.31092 0.14281 8 1PY 0.40261 0.07138 -0.38439 -0.11588 -0.06716 9 1PZ 0.16568 -0.15131 -0.08620 -0.12726 0.42747 10 4 H 1S -0.09530 -0.32549 -0.17135 -0.27265 -0.01824 11 5 H 1S -0.27094 0.09250 0.31049 0.21710 -0.04662 12 6 C 1S 0.00864 -0.05358 -0.08175 -0.05077 0.02547 13 1PX 0.31057 -0.04411 0.06024 0.40074 0.08534 14 1PY -0.30625 0.24138 -0.20667 0.14856 0.32675 15 1PZ 0.00012 -0.24786 0.25008 -0.11089 0.38972 16 7 H 1S -0.11283 0.17842 -0.25739 0.23389 0.14531 17 8 C 1S -0.01895 -0.01251 0.01538 0.00804 -0.04587 18 1PX -0.15633 0.44838 0.19235 -0.31077 0.14307 19 1PY 0.40269 -0.07164 0.38441 -0.11560 0.06720 20 1PZ -0.16576 -0.15118 -0.08621 0.12762 0.42731 21 9 H 1S -0.09518 0.32545 0.17149 -0.27256 0.01849 22 10 H 1S -0.27102 -0.09236 -0.31060 0.21705 0.04641 11 12 13 14 15 O V V V V Eigenvalues -- -0.35901 0.01945 0.06359 0.15998 0.19575 1 1 C 1S -0.00547 0.00903 0.00689 0.27196 -0.03623 2 1PX -0.07226 -0.08610 0.09151 0.57607 -0.04535 3 1PY 0.11070 0.16880 -0.21630 -0.02109 -0.35072 4 1PZ -0.41743 -0.41338 0.49313 -0.12145 -0.20138 5 2 H 1S -0.06061 0.04699 0.06012 0.05920 0.39858 6 3 C 1S 0.02270 -0.02399 -0.03304 -0.00378 -0.08192 7 1PX -0.07060 0.07673 -0.10641 0.13600 -0.01761 8 1PY 0.23491 -0.23131 0.13222 -0.00100 -0.29745 9 1PZ -0.49363 0.48044 -0.40995 -0.03072 -0.09049 10 4 H 1S -0.01036 0.00734 0.01034 0.21668 0.08784 11 5 H 1S -0.00859 -0.00158 -0.00258 -0.09532 -0.25147 12 6 C 1S -0.00546 -0.00903 0.00688 -0.27190 -0.03581 13 1PX 0.07225 -0.08609 -0.09146 0.57614 0.04518 14 1PY 0.11070 -0.16879 -0.21622 0.02099 -0.35039 15 1PZ 0.41749 -0.41347 -0.49310 -0.12134 0.20127 16 7 H 1S -0.06058 -0.04697 0.06011 -0.05910 0.39800 17 8 C 1S 0.02270 0.02399 -0.03304 0.00368 -0.08199 18 1PX 0.07061 0.07675 0.10639 0.13604 0.01757 19 1PY 0.23487 0.23131 0.13214 0.00087 -0.29741 20 1PZ 0.49368 0.48052 0.40990 -0.03070 0.09045 21 9 H 1S -0.01037 -0.00735 0.01033 -0.21662 0.08788 22 10 H 1S -0.00858 0.00159 -0.00258 0.09531 -0.25133 16 17 18 19 20 V V V V V Eigenvalues -- 0.21084 0.21447 0.21753 0.23286 0.23334 1 1 C 1S 0.24522 -0.39069 -0.26644 -0.04186 -0.23230 2 1PX 0.04793 0.15165 0.17604 -0.22325 0.20447 3 1PY 0.29860 0.22500 0.14693 0.12014 0.03946 4 1PZ 0.07865 0.03268 0.04466 0.08834 -0.00844 5 2 H 1S -0.43693 0.15053 0.10847 -0.15022 0.18330 6 3 C 1S -0.07944 0.19041 0.09216 -0.17886 0.40647 7 1PX -0.07994 0.22642 0.44279 0.37096 -0.11781 8 1PY 0.18231 0.36070 0.12708 -0.07916 0.09198 9 1PZ 0.10782 0.11598 -0.04462 -0.10423 0.05628 10 4 H 1S -0.04531 0.02338 0.35014 0.46102 -0.39088 11 5 H 1S 0.30234 0.13354 -0.13372 -0.08299 -0.15115 12 6 C 1S -0.24481 0.39119 -0.26606 0.04378 -0.23205 13 1PX 0.04830 0.15195 -0.17574 -0.22162 -0.20591 14 1PY -0.29907 -0.22519 0.14625 -0.12034 0.03874 15 1PZ 0.07881 0.03270 -0.04452 0.08816 0.00900 16 7 H 1S 0.43703 -0.15087 0.10871 0.14862 0.18429 17 8 C 1S 0.07927 -0.19057 0.09210 0.17623 0.40794 18 1PX -0.07952 0.22708 -0.44236 0.37021 0.12040 19 1PY -0.18296 -0.36092 0.12631 0.07798 0.09233 20 1PZ 0.10795 0.11590 0.04490 -0.10362 -0.05692 21 9 H 1S 0.04506 -0.02397 0.34991 -0.45843 -0.39422 22 10 H 1S -0.30266 -0.13325 -0.13440 0.08353 -0.15089 21 22 V V Eigenvalues -- 0.23591 0.24263 1 1 C 1S -0.17894 0.01319 2 1PX 0.11203 0.02100 3 1PY -0.15704 0.28329 4 1PZ -0.10935 0.08054 5 2 H 1S 0.27927 -0.20720 6 3 C 1S -0.20208 0.37804 7 1PX -0.07802 0.06684 8 1PY 0.30190 -0.14902 9 1PZ 0.14616 -0.06876 10 4 H 1S 0.02517 -0.16863 11 5 H 1S 0.42525 -0.40848 12 6 C 1S -0.17900 -0.01354 13 1PX -0.11232 0.02075 14 1PY -0.15721 -0.28341 15 1PZ 0.10945 0.08062 16 7 H 1S 0.27958 0.20762 17 8 C 1S -0.20161 -0.37789 18 1PX 0.07847 0.06686 19 1PY 0.30178 0.14920 20 1PZ -0.14616 -0.06882 21 9 H 1S 0.02455 0.16853 22 10 H 1S 0.42493 0.40852 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10586 2 1PX -0.01168 0.97875 3 1PY 0.05837 -0.02666 1.03797 4 1PZ 0.02512 -0.00895 0.03117 0.99013 5 2 H 1S 0.56271 -0.27283 0.68028 0.32775 0.85877 6 3 C 1S 0.32544 -0.30042 -0.39590 -0.09596 -0.00798 7 1PX 0.32355 -0.11402 -0.40503 0.05719 -0.00465 8 1PY 0.38959 -0.39582 -0.19092 -0.39972 -0.02166 9 1PZ 0.09262 0.05574 -0.40231 0.79948 -0.01317 10 4 H 1S -0.01424 -0.00119 0.00991 0.00282 -0.02234 11 5 H 1S 0.00429 0.01144 0.01451 0.00338 0.08891 12 6 C 1S 0.26147 0.46082 -0.02296 -0.10662 -0.02063 13 1PX -0.46086 -0.63707 0.02238 0.18310 0.02969 14 1PY -0.02299 -0.02242 0.09258 0.01957 0.01341 15 1PZ 0.10662 0.18308 -0.01956 0.18104 0.01623 16 7 H 1S -0.02064 -0.02969 0.01342 -0.01622 -0.00239 17 8 C 1S -0.00453 -0.01081 0.00785 0.00459 0.03269 18 1PX 0.01839 0.02877 0.00178 -0.02116 -0.04104 19 1PY 0.00050 -0.00662 -0.01072 0.01217 0.00358 20 1PZ -0.01515 0.00264 -0.03009 -0.01012 -0.07036 21 9 H 1S 0.05262 0.07809 -0.00600 -0.01771 -0.01135 22 10 H 1S -0.01915 -0.02848 0.00012 0.00393 0.00639 6 7 8 9 10 6 3 C 1S 1.11919 7 1PX -0.03934 1.09643 8 1PY -0.05132 -0.04587 1.06594 9 1PZ -0.00989 -0.02898 0.02953 1.04959 10 4 H 1S 0.55677 -0.79035 0.04345 0.17578 0.85115 11 5 H 1S 0.55356 0.26998 -0.68627 -0.34085 -0.00046 12 6 C 1S -0.00453 -0.01840 0.00050 0.01514 0.05262 13 1PX 0.01082 0.02879 0.00663 0.00263 -0.07810 14 1PY 0.00785 -0.00176 -0.01071 0.03009 -0.00600 15 1PZ -0.00458 -0.02116 -0.01216 -0.01012 0.01770 16 7 H 1S 0.03269 0.04104 0.00357 0.07034 -0.01135 17 8 C 1S -0.01060 -0.01277 0.01820 -0.03164 0.00386 18 1PX 0.01277 0.00769 0.00471 -0.00009 -0.00206 19 1PY 0.01820 -0.00472 0.04772 -0.09507 -0.00700 20 1PZ 0.03164 -0.00009 0.09508 -0.13925 -0.01000 21 9 H 1S 0.00386 0.00206 -0.00700 0.01001 0.00861 22 10 H 1S 0.00229 0.00957 -0.00111 0.00727 -0.00279 11 12 13 14 15 11 5 H 1S 0.84623 12 6 C 1S -0.01915 1.10585 13 1PX 0.02847 0.01170 0.97875 14 1PY 0.00013 0.05838 0.02666 1.03797 15 1PZ -0.00392 -0.02512 -0.00894 -0.03115 0.99013 16 7 H 1S 0.00638 0.56278 0.27284 0.68027 -0.32766 17 8 C 1S 0.00229 0.32541 0.30039 -0.39593 0.09596 18 1PX -0.00957 -0.32346 -0.11394 0.40496 0.05722 19 1PY -0.00111 0.38964 0.39580 -0.19109 0.39969 20 1PZ -0.00728 -0.09263 0.05571 0.40228 0.79953 21 9 H 1S -0.00279 -0.01424 0.00119 0.00992 -0.00283 22 10 H 1S 0.01501 0.00429 -0.01144 0.01451 -0.00338 16 17 18 19 20 16 7 H 1S 0.85877 17 8 C 1S -0.00798 1.11920 18 1PX 0.00465 0.03933 1.09645 19 1PY -0.02166 -0.05133 0.04586 1.06592 20 1PZ 0.01317 0.00989 -0.02897 -0.02953 1.04956 21 9 H 1S -0.02232 0.55678 0.79037 0.04331 -0.17571 22 10 H 1S 0.08890 0.55356 -0.27015 -0.68623 0.34079 21 22 21 9 H 1S 0.85116 22 10 H 1S -0.00046 0.84622 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10586 2 1PX 0.00000 0.97875 3 1PY 0.00000 0.00000 1.03797 4 1PZ 0.00000 0.00000 0.00000 0.99013 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85877 6 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 C 1S 1.11919 7 1PX 0.00000 1.09643 8 1PY 0.00000 0.00000 1.06594 9 1PZ 0.00000 0.00000 0.00000 1.04959 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.85115 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.84623 12 6 C 1S 0.00000 1.10585 13 1PX 0.00000 0.00000 0.97875 14 1PY 0.00000 0.00000 0.00000 1.03797 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.99013 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.85877 17 8 C 1S 0.00000 1.11920 18 1PX 0.00000 0.00000 1.09645 19 1PY 0.00000 0.00000 0.00000 1.06592 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.04956 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 0.85116 22 10 H 1S 0.00000 0.84622 Gross orbital populations: 1 1 1 C 1S 1.10586 2 1PX 0.97875 3 1PY 1.03797 4 1PZ 0.99013 5 2 H 1S 0.85877 6 3 C 1S 1.11919 7 1PX 1.09643 8 1PY 1.06594 9 1PZ 1.04959 10 4 H 1S 0.85115 11 5 H 1S 0.84623 12 6 C 1S 1.10585 13 1PX 0.97875 14 1PY 1.03797 15 1PZ 0.99013 16 7 H 1S 0.85877 17 8 C 1S 1.11920 18 1PX 1.09645 19 1PY 1.06592 20 1PZ 1.04956 21 9 H 1S 0.85116 22 10 H 1S 0.84622 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.112711 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.858773 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.331150 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.851154 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.846226 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.112700 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.858772 0.000000 0.000000 0.000000 8 C 0.000000 4.331132 0.000000 0.000000 9 H 0.000000 0.000000 0.851160 0.000000 10 H 0.000000 0.000000 0.000000 0.846222 Mulliken charges: 1 1 C -0.112711 2 H 0.141227 3 C -0.331150 4 H 0.148846 5 H 0.153774 6 C -0.112700 7 H 0.141228 8 C -0.331132 9 H 0.148840 10 H 0.153778 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028516 3 C -0.028530 6 C 0.028528 8 C -0.028514 APT charges: 1 1 C -0.085352 2 H 0.149111 3 C -0.427471 4 H 0.195535 5 H 0.168157 6 C -0.085374 7 H 0.149138 8 C -0.427451 9 H 0.195535 10 H 0.168154 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.063759 3 C -0.063779 6 C 0.063765 8 C -0.063762 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.1427 Z= 0.0001 Tot= 0.1427 N-N= 7.061042565495D+01 E-N=-1.143412357603D+02 KE=-1.311232579100D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034309 -1.013618 2 O -0.942018 -0.919945 3 O -0.802814 -0.789236 4 O -0.683134 -0.673589 5 O -0.614218 -0.577702 6 O -0.544817 -0.475380 7 O -0.536723 -0.498306 8 O -0.471849 -0.460865 9 O -0.434980 -0.423348 10 O -0.413319 -0.383739 11 O -0.359011 -0.340436 12 V 0.019447 -0.241445 13 V 0.063590 -0.213475 14 V 0.159976 -0.164510 15 V 0.195750 -0.190146 16 V 0.210840 -0.215638 17 V 0.214469 -0.145260 18 V 0.217531 -0.160817 19 V 0.232863 -0.178404 20 V 0.233338 -0.205498 21 V 0.235906 -0.192336 22 V 0.242628 -0.195007 Total kinetic energy from orbitals=-1.311232579100D+01 Exact polarizability: 50.204 -0.002 36.601 3.203 0.000 11.228 Approx polarizability: 30.368 0.000 29.166 1.595 0.000 7.189 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 --- -6.8419 -2.8529 -0.2978 0.0813 0.2883 2.0132 Low frequencies --- 77.5057 281.9345 431.3069 Diagonal vibrational polarizability: 1.8278856 3.0058942 5.6189127 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 -- 77.5056 281.9345 431.3069 Red. masses -- 1.6801 2.2351 1.3834 Frc consts -- 0.0059 0.1047 0.1516 IR Inten -- 0.1994 0.7315 7.4183 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.06 0.11 0.02 0.08 0.08 0.05 -0.07 -0.07 2 1 0.15 -0.17 0.44 -0.03 -0.04 0.24 0.12 -0.16 0.20 3 6 -0.07 0.06 -0.08 0.20 -0.05 -0.02 -0.04 -0.02 0.04 4 1 -0.04 0.05 0.07 0.22 -0.35 0.07 0.04 -0.02 0.49 5 1 -0.17 0.18 -0.39 0.38 0.11 -0.22 -0.27 0.07 -0.29 6 6 -0.02 -0.06 -0.11 -0.02 0.08 -0.08 0.05 0.07 -0.07 7 1 -0.15 -0.17 -0.44 0.03 -0.04 -0.24 0.12 0.16 0.20 8 6 0.07 0.06 0.08 -0.20 -0.05 0.02 -0.04 0.02 0.04 9 1 0.04 0.05 -0.07 -0.22 -0.35 -0.07 0.04 0.02 0.49 10 1 0.17 0.18 0.39 -0.38 0.11 0.22 -0.27 -0.07 -0.29 4 5 6 A A A Frequencies -- 601.7162 675.2222 915.3880 Red. masses -- 1.7108 1.3263 1.5078 Frc consts -- 0.3649 0.3563 0.7444 IR Inten -- 1.8394 0.5688 5.0007 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.14 -0.02 0.03 -0.02 0.11 0.08 -0.01 -0.02 2 1 0.02 0.12 0.07 0.08 0.01 0.08 -0.02 -0.06 0.03 3 6 0.05 0.03 0.02 0.02 0.02 -0.01 0.12 -0.01 -0.03 4 1 0.11 -0.38 0.29 -0.08 0.17 -0.52 0.14 0.52 0.16 5 1 0.27 0.24 -0.28 0.15 -0.12 0.36 -0.36 -0.16 0.02 6 6 -0.09 -0.14 -0.02 -0.03 -0.02 -0.11 -0.08 -0.01 0.02 7 1 0.02 -0.12 0.07 -0.08 0.01 -0.08 0.02 -0.06 -0.03 8 6 0.05 -0.03 0.02 -0.02 0.02 0.01 -0.12 -0.01 0.03 9 1 0.11 0.38 0.29 0.08 0.17 0.52 -0.14 0.52 -0.16 10 1 0.27 -0.24 -0.28 -0.15 -0.12 -0.36 0.36 -0.16 -0.02 7 8 9 A A A Frequencies -- 935.3147 972.9347 1038.6692 Red. masses -- 1.1659 1.3853 1.5463 Frc consts -- 0.6009 0.7726 0.9829 IR Inten -- 29.0087 4.7994 38.7282 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.07 -0.05 0.05 -0.11 0.07 -0.08 0.00 2 1 -0.20 0.19 -0.54 0.05 -0.26 0.60 0.19 0.08 -0.20 3 6 0.01 0.00 -0.03 -0.01 -0.02 0.02 -0.10 0.03 0.04 4 1 0.06 0.03 0.23 -0.03 0.02 -0.08 -0.12 -0.42 -0.20 5 1 -0.15 0.05 -0.21 0.00 -0.10 0.20 0.34 0.20 -0.09 6 6 0.01 0.02 0.07 0.05 0.05 0.11 0.07 0.08 0.00 7 1 -0.20 -0.19 -0.54 -0.05 -0.26 -0.60 0.19 -0.08 -0.20 8 6 0.01 0.00 -0.03 0.01 -0.02 -0.02 -0.10 -0.03 0.04 9 1 0.06 -0.03 0.23 0.03 0.02 0.08 -0.12 0.42 -0.20 10 1 -0.15 -0.05 -0.22 0.00 -0.10 -0.20 0.34 -0.20 -0.09 10 11 12 A A A Frequencies -- 1045.1733 1046.8669 1136.8435 Red. masses -- 1.3422 1.3380 1.6114 Frc consts -- 0.8639 0.8639 1.2270 IR Inten -- 18.1085 134.7968 0.0673 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.03 0.01 -0.02 0.03 0.11 -0.06 -0.09 2 1 -0.02 0.00 -0.02 0.02 -0.02 0.04 0.61 0.11 0.00 3 6 0.02 -0.04 0.11 -0.03 0.05 -0.10 0.02 0.05 0.02 4 1 -0.09 0.18 -0.43 0.08 -0.21 0.42 0.04 -0.04 0.01 5 1 -0.09 0.19 -0.46 0.13 -0.18 0.46 0.27 0.12 0.00 6 6 0.00 0.01 0.03 0.01 0.02 0.03 -0.11 -0.06 0.09 7 1 0.02 0.00 0.02 0.02 0.02 0.04 -0.61 0.11 0.00 8 6 -0.02 -0.04 -0.11 -0.03 -0.05 -0.10 -0.02 0.05 -0.02 9 1 0.09 0.18 0.43 0.08 0.21 0.42 -0.04 -0.04 -0.01 10 1 0.09 0.19 0.46 0.13 0.18 0.46 -0.27 0.12 0.00 13 14 15 A A A Frequencies -- 1259.3482 1285.9347 1328.6376 Red. masses -- 1.1426 1.3861 1.0874 Frc consts -- 1.0677 1.3504 1.1309 IR Inten -- 0.3131 0.2113 10.9218 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 0.03 -0.09 0.05 0.03 -0.03 -0.03 0.00 2 1 0.60 0.28 -0.03 0.51 0.29 -0.01 0.14 0.04 -0.02 3 6 0.01 -0.05 -0.03 0.02 -0.06 -0.02 -0.02 -0.03 -0.01 4 1 0.00 -0.05 -0.02 -0.01 -0.08 -0.04 0.03 0.46 0.18 5 1 -0.19 -0.12 -0.01 -0.33 -0.16 -0.02 0.46 0.15 -0.04 6 6 -0.04 -0.01 0.03 0.09 0.05 -0.03 -0.03 0.03 0.00 7 1 0.60 -0.28 -0.03 -0.50 0.29 0.01 0.14 -0.04 -0.02 8 6 0.01 0.05 -0.03 -0.02 -0.06 0.02 -0.02 0.03 -0.01 9 1 0.00 0.05 -0.02 0.01 -0.08 0.03 0.03 -0.46 0.18 10 1 -0.19 0.12 -0.01 0.33 -0.16 0.02 0.46 -0.15 -0.04 16 17 18 A A A Frequencies -- 1350.5104 1778.4953 1789.5376 Red. masses -- 1.2725 8.4044 9.0928 Frc consts -- 1.3674 15.6626 17.1566 IR Inten -- 24.4812 2.3368 0.9397 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.00 -0.02 0.26 0.33 0.07 -0.38 -0.29 -0.05 2 1 -0.09 -0.06 0.00 -0.23 0.06 0.10 -0.01 -0.20 -0.09 3 6 0.03 0.06 0.02 -0.24 -0.30 -0.07 0.24 0.29 0.07 4 1 -0.02 -0.49 -0.20 -0.20 0.03 0.08 0.19 0.01 -0.02 5 1 -0.42 -0.12 0.04 0.11 -0.16 -0.10 -0.11 0.18 0.08 6 6 -0.08 0.00 0.02 0.27 -0.33 0.07 0.37 -0.28 0.05 7 1 0.09 -0.06 0.00 -0.23 -0.06 0.10 0.01 -0.20 0.09 8 6 -0.03 0.06 -0.02 -0.24 0.30 -0.07 -0.24 0.28 -0.07 9 1 0.02 -0.49 0.20 -0.20 -0.03 0.08 -0.19 0.01 0.02 10 1 0.42 -0.12 -0.04 0.11 0.16 -0.10 0.10 0.18 -0.08 19 20 21 A A A Frequencies -- 2721.5701 2723.6008 2746.5740 Red. masses -- 1.0803 1.0833 1.0828 Frc consts -- 4.7146 4.7346 4.8127 IR Inten -- 34.5640 0.0751 73.7168 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.01 0.00 -0.02 -0.01 0.02 -0.04 -0.02 2 1 0.13 -0.34 -0.16 -0.11 0.28 0.14 -0.20 0.51 0.25 3 6 0.04 -0.03 -0.02 -0.04 0.03 0.02 0.03 -0.02 -0.01 4 1 -0.40 -0.02 0.07 0.41 0.02 -0.07 -0.30 -0.01 0.06 5 1 -0.11 0.39 0.19 0.10 -0.38 -0.18 -0.05 0.22 0.10 6 6 -0.01 -0.02 0.01 0.00 -0.02 0.01 0.02 0.04 -0.02 7 1 0.13 0.32 -0.16 0.12 0.30 -0.15 -0.19 -0.49 0.24 8 6 0.04 0.03 -0.02 0.04 0.03 -0.02 0.03 0.02 -0.01 9 1 -0.38 0.02 0.07 -0.43 0.02 0.08 -0.29 0.01 0.05 10 1 -0.10 -0.37 0.18 -0.11 -0.40 0.19 -0.05 -0.21 0.10 22 23 24 A A A Frequencies -- 2752.6486 2784.5748 2790.6091 Red. masses -- 1.0853 1.0550 1.0544 Frc consts -- 4.8452 4.8197 4.8381 IR Inten -- 128.1022 140.6657 74.9401 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.20 0.51 0.25 -0.01 0.04 0.02 0.00 -0.02 -0.01 3 6 0.03 -0.02 -0.01 -0.03 -0.04 -0.01 0.03 0.04 0.01 4 1 -0.24 -0.01 0.04 0.49 -0.01 -0.10 -0.49 0.01 0.10 5 1 -0.05 0.20 0.09 -0.15 0.43 0.21 0.15 -0.43 -0.21 6 6 -0.01 -0.05 0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.21 0.54 -0.26 -0.01 -0.04 0.02 0.00 -0.02 0.01 8 6 -0.03 -0.02 0.01 -0.03 0.04 -0.01 -0.03 0.04 -0.01 9 1 0.25 -0.01 -0.05 0.49 0.01 -0.10 0.49 0.01 -0.10 10 1 0.05 0.20 -0.10 -0.15 -0.42 0.21 -0.15 -0.43 0.21 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 54.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 83.87959 322.60737 390.87644 X 0.99998 0.00000 -0.00661 Y 0.00000 1.00000 0.00001 Z 0.00661 -0.00001 0.99998 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.03260 0.26848 0.22159 Rotational constants (GHZ): 21.51586 5.59423 4.61717 Zero-point vibrational energy 206181.9 (Joules/Mol) 49.27865 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 111.51 405.64 620.55 865.73 971.49 (Kelvin) 1317.04 1345.71 1399.83 1494.41 1503.77 1506.21 1635.66 1811.92 1850.17 1911.61 1943.08 2558.85 2574.74 3915.73 3918.65 3951.70 3960.44 4006.38 4015.06 Zero-point correction= 0.078531 (Hartree/Particle) Thermal correction to Energy= 0.083448 Thermal correction to Enthalpy= 0.084392 Thermal correction to Gibbs Free Energy= 0.051308 Sum of electronic and zero-point Energies= 0.124983 Sum of electronic and thermal Energies= 0.129900 Sum of electronic and thermal Enthalpies= 0.130845 Sum of electronic and thermal Free Energies= 0.097761 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 52.365 16.168 69.631 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 23.874 Vibrational 50.587 10.207 7.874 Vibration 1 0.599 1.964 3.953 Vibration 2 0.681 1.707 1.522 Vibration 3 0.792 1.402 0.854 Vibration 4 0.960 1.028 0.447 Q Log10(Q) Ln(Q) Total Bot 0.251100D-23 -23.600154 -54.341362 Total V=0 0.332127D+13 12.521304 28.831368 Vib (Bot) 0.436720D-35 -35.359797 -81.418942 Vib (Bot) 1 0.265815D+01 0.424580 0.977632 Vib (Bot) 2 0.681240D+00 -0.166700 -0.383840 Vib (Bot) 3 0.403566D+00 -0.394085 -0.907414 Vib (Bot) 4 0.247718D+00 -0.606042 -1.395463 Vib (V=0) 0.577644D+01 0.761661 1.753788 Vib (V=0) 1 0.320477D+01 0.505797 1.164641 Vib (V=0) 2 0.134504D+01 0.128734 0.296422 Vib (V=0) 3 0.114255D+01 0.057874 0.133259 Vib (V=0) 4 0.105800D+01 0.024486 0.056381 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.368156D+05 4.566031 10.513676 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006662 0.000058984 0.000024641 2 1 0.000011802 -0.000009234 -0.000007836 3 6 -0.000038339 -0.000026227 -0.000008917 4 1 0.000019575 0.000005954 -0.000000039 5 1 0.000010305 -0.000014445 -0.000006096 6 6 -0.000024687 -0.000035231 0.000007289 7 1 0.000006504 0.000026578 -0.000011948 8 6 0.000020240 -0.000004093 0.000001311 9 1 -0.000007378 0.000005677 0.000000427 10 1 -0.000004684 -0.000007964 0.000001168 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058984 RMS 0.000018992 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000034651 RMS 0.000011685 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 --- 0.00092 0.01926 0.02098 0.02549 0.02713 Eigenvalues --- 0.04659 0.04743 0.08558 0.08610 0.10478 Eigenvalues --- 0.10540 0.10952 0.11245 0.13355 0.14012 Eigenvalues --- 0.26893 0.26926 0.27510 0.27647 0.28096 Eigenvalues --- 0.28164 0.42685 0.77725 0.78887 Angle between quadratic step and forces= 65.77 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00021717 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06701 -0.00002 0.00000 -0.00008 -0.00008 2.06692 R2 2.51975 0.00003 0.00000 0.00006 0.00006 2.51982 R3 2.77940 -0.00001 0.00000 -0.00002 -0.00002 2.77938 R4 2.04121 -0.00002 0.00000 -0.00008 -0.00008 2.04113 R5 2.04299 0.00002 0.00000 0.00006 0.00006 2.04305 R6 2.06680 0.00003 0.00000 0.00013 0.00013 2.06692 R7 2.51981 0.00001 0.00000 0.00001 0.00001 2.51982 R8 2.04115 -0.00001 0.00000 -0.00003 -0.00003 2.04113 R9 2.04303 0.00001 0.00000 0.00003 0.00003 2.04305 A1 2.12001 0.00002 0.00000 0.00012 0.00012 2.12013 A2 1.99615 0.00000 0.00000 0.00002 0.00002 1.99617 A3 2.16694 -0.00002 0.00000 -0.00015 -0.00015 2.16680 A4 2.15131 -0.00001 0.00000 -0.00005 -0.00005 2.15126 A5 2.15489 0.00000 0.00000 -0.00006 -0.00006 2.15483 A6 1.97696 0.00001 0.00000 0.00011 0.00011 1.97708 A7 1.99625 -0.00001 0.00000 -0.00008 -0.00008 1.99617 A8 2.16668 0.00001 0.00000 0.00012 0.00012 2.16680 A9 2.12018 0.00000 0.00000 -0.00005 -0.00005 2.12013 A10 2.15132 -0.00001 0.00000 -0.00006 -0.00006 2.15126 A11 2.15483 0.00000 0.00000 0.00000 0.00000 2.15483 A12 1.97701 0.00001 0.00000 0.00006 0.00006 1.97708 D1 -0.00168 0.00000 0.00000 -0.00006 -0.00006 -0.00174 D2 3.13202 0.00000 0.00000 0.00001 0.00001 3.13203 D3 -3.12894 0.00000 0.00000 0.00001 0.00001 -3.12893 D4 0.00476 0.00000 0.00000 0.00008 0.00008 0.00484 D5 -0.75141 0.00000 0.00000 0.00039 0.00039 -0.75101 D6 2.37675 0.00000 0.00000 0.00035 0.00035 2.37710 D7 2.37676 0.00000 0.00000 0.00033 0.00033 2.37710 D8 -0.77827 0.00000 0.00000 0.00029 0.00029 -0.77798 D9 -3.12899 0.00000 0.00000 0.00006 0.00006 -3.12893 D10 0.00474 0.00000 0.00000 0.00010 0.00010 0.00484 D11 -0.00175 0.00000 0.00000 0.00001 0.00001 -0.00174 D12 3.13198 0.00000 0.00000 0.00005 0.00005 3.13203 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000512 0.001800 YES RMS Displacement 0.000217 0.001200 YES Predicted change in Energy=-1.087365D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0938 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3334 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4708 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0802 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0811 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0937 -DE/DX = 0.0 ! ! R7 R(6,8) 1.3334 -DE/DX = 0.0 ! ! R8 R(8,9) 1.0801 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0811 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.4676 -DE/DX = 0.0 ! ! A2 A(2,1,6) 114.3711 -DE/DX = 0.0 ! ! A3 A(3,1,6) 124.1567 -DE/DX = 0.0 ! ! A4 A(1,3,4) 123.2611 -DE/DX = 0.0 ! ! A5 A(1,3,5) 123.4659 -DE/DX = 0.0 ! ! A6 A(4,3,5) 113.2717 -DE/DX = 0.0 ! ! A7 A(1,6,7) 114.3767 -DE/DX = 0.0 ! ! A8 A(1,6,8) 124.1413 -DE/DX = 0.0 ! ! A9 A(7,6,8) 121.4774 -DE/DX = 0.0 ! ! A10 A(6,8,9) 123.2617 -DE/DX = 0.0 ! ! A11 A(6,8,10) 123.4625 -DE/DX = 0.0 ! ! A12 A(9,8,10) 113.2744 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.0963 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 179.4517 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) -179.2751 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) 0.273 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) -43.0524 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) 136.1776 -DE/DX = 0.0 ! ! D7 D(3,1,6,7) 136.1786 -DE/DX = 0.0 ! ! D8 D(3,1,6,8) -44.5914 -DE/DX = 0.0 ! ! D9 D(1,6,8,9) -179.278 -DE/DX = 0.0 ! ! D10 D(1,6,8,10) 0.2718 -DE/DX = 0.0 ! ! D11 D(7,6,8,9) -0.1004 -DE/DX = 0.0 ! ! D12 D(7,6,8,10) 179.4494 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-288|Freq|RPM6|ZDO|C4H6|XZ9215|25-Jan-2018|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,-1.57894736,1.31578945,0.|H,-1.94484136,2.242595 45,0.451197|C,-2.39801436,0.29486745,-0.254542|H,-3.45543436,0.3147284 5,-0.034964|H,-2.07304836,-0.63167255,-0.706988|C,-0.14004036,1.315869 45,-0.304612|H,0.22583664,2.24262745,-0.75565|C,0.67885964,0.29478445, -0.05004|H,1.73627064,0.31446545,-0.269541|H,0.35364264,-0.63171755,0. 402348||Version=EM64W-G09RevD.01|State=1-A|HF=0.0464523|RMSD=8.971e-01 0|RMSF=1.899e-005|ZeroPoint=0.0785305|Thermal=0.0834482|Dipole=-0.0000 286,0.056147,0.000047|DipoleDeriv=0.0630838,0.0163412,-0.0055569,-0.00 5065,-0.1904526,-0.0144041,-0.0100028,0.0147123,-0.1286871,0.0672429,- 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TRUE NOBILITY IS BEING SUPERIOR TO YOUR FORMER SELF. -- HINDU PROVERB 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 Thu Jan 25 11:41:15 2018.