Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7024. 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 17-Oct-2016 ****************************************** %chk=H:\TS CompLab\131016 exercise 1\optimisation of butadiene2logg.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 -0.18576 1.25387 0. H -1.24311 1.27369 0.21967 H 0.1394 0.32739 -0.45255 C 0.63328 2.27484 0.25464 H 0.26753 3.20161 0.70593 C 2.07214 2.27483 -0.05011 C 2.89119 1.25386 0.20456 H 2.438 3.20162 -0.50132 H 3.94858 1.27373 -0.01493 H 2.56609 0.32735 0.65703 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0801 estimate D2E/DX2 ! ! R2 R(1,3) 1.0812 estimate D2E/DX2 ! ! R3 R(1,4) 1.3334 estimate D2E/DX2 ! ! R4 R(4,5) 1.0938 estimate D2E/DX2 ! ! R5 R(4,6) 1.4708 estimate D2E/DX2 ! ! R6 R(6,7) 1.3334 estimate D2E/DX2 ! ! R7 R(6,8) 1.0938 estimate D2E/DX2 ! ! R8 R(7,9) 1.0801 estimate D2E/DX2 ! ! R9 R(7,10) 1.0811 estimate D2E/DX2 ! ! A1 A(2,1,3) 113.2823 estimate D2E/DX2 ! ! A2 A(2,1,4) 123.2576 estimate D2E/DX2 ! ! A3 A(3,1,4) 123.4587 estimate D2E/DX2 ! ! A4 A(1,4,5) 121.4775 estimate D2E/DX2 ! ! A5 A(1,4,6) 124.1477 estimate D2E/DX2 ! ! A6 A(5,4,6) 114.3701 estimate D2E/DX2 ! ! A7 A(4,6,7) 124.1484 estimate D2E/DX2 ! ! A8 A(4,6,8) 114.374 estimate D2E/DX2 ! ! A9 A(7,6,8) 121.4729 estimate D2E/DX2 ! ! A10 A(6,7,9) 123.2584 estimate D2E/DX2 ! ! A11 A(6,7,10) 123.4625 estimate D2E/DX2 ! ! A12 A(9,7,10) 113.2777 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -0.099 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -179.2777 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 179.4542 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 0.2756 estimate D2E/DX2 ! ! D5 D(1,4,6,7) -44.6097 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 136.167 estimate D2E/DX2 ! ! D7 D(5,4,6,7) 136.1593 estimate D2E/DX2 ! ! D8 D(5,4,6,8) -43.064 estimate D2E/DX2 ! ! D9 D(4,6,7,9) -179.2656 estimate D2E/DX2 ! ! D10 D(4,6,7,10) 0.2833 estimate D2E/DX2 ! ! D11 D(8,6,7,9) -0.0951 estimate D2E/DX2 ! ! D12 D(8,6,7,10) 179.4538 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 -0.185759 1.253870 0.000000 2 1 0 -1.243108 1.273686 0.219667 3 1 0 0.139395 0.327394 -0.452553 4 6 0 0.633279 2.274842 0.254639 5 1 0 0.267533 3.201612 0.705932 6 6 0 2.072142 2.274831 -0.050105 7 6 0 2.891186 1.253864 0.204563 8 1 0 2.437996 3.201619 -0.501317 9 1 0 3.948579 1.273732 -0.014932 10 1 0 2.566085 0.327346 0.657025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080108 0.000000 3 H 1.081151 1.805177 0.000000 4 C 1.333435 2.127055 2.129929 0.000000 5 H 2.120734 2.497076 3.101554 1.093772 0.000000 6 C 2.478505 3.473608 2.773082 1.470781 2.164978 7 C 3.083737 4.134369 2.976995 2.478517 3.305851 8 H 3.305924 4.217496 3.680640 2.165038 2.483618 9 H 4.134413 5.196985 3.949297 3.473630 4.217400 10 H 2.977041 3.949277 2.668331 2.773156 3.680644 6 7 8 9 10 6 C 0.000000 7 C 1.333440 0.000000 8 H 1.093790 2.120707 0.000000 9 H 2.127076 1.080117 2.497034 0.000000 10 H 2.129955 1.081133 3.101549 1.805121 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 1.538478 -0.477791 0.102280 2 1 0 2.595827 -0.457975 -0.117387 3 1 0 1.213324 -1.404267 0.554833 4 6 0 0.719440 0.543181 -0.152359 5 1 0 1.085186 1.469951 -0.603652 6 6 0 -0.719423 0.543170 0.152385 7 6 0 -1.538467 -0.477797 -0.102283 8 1 0 -1.085277 1.469958 0.603597 9 1 0 -2.595860 -0.457929 0.117212 10 1 0 -1.213366 -1.404315 -0.554745 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5158164 5.5940676 4.6171679 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.907301995459 -0.902894073042 0.193281440835 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 4.905402030682 -0.865447171537 -0.221829029598 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 H3 Shell 3 S 6 bf 6 - 6 2.292850061954 -2.653680008935 1.048482671451 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 C4 Shell 4 SP 6 bf 7 - 10 1.359544397620 1.026463327783 -0.287916531917 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 11 - 11 2.050704094286 2.777804846555 -1.140736707605 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 -1.359512615121 1.026442420423 0.287966168723 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 C7 Shell 7 SP 6 bf 16 - 19 -2.907281380492 -0.902905668811 -0.193286606086 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 H8 Shell 8 S 6 bf 20 - 20 -2.050876557276 2.777817893061 1.140633276595 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 -4.905464566985 -0.865360678462 0.221498831451 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 -2.292929447454 -2.653770918802 -1.048315871624 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 70.6101806098 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) = 0.464522467739E-01 A.U. after 12 cycles NFock= 11 Conv=0.54D-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 -- -1.03430 -0.94201 -0.80281 -0.68312 -0.61422 Alpha occ. eigenvalues -- -0.54481 -0.53673 -0.47186 -0.43498 -0.41330 Alpha occ. eigenvalues -- -0.35901 Alpha virt. eigenvalues -- 0.01945 0.06358 0.15998 0.19575 0.21083 Alpha virt. eigenvalues -- 0.21446 0.21753 0.23287 0.23334 0.23590 Alpha virt. eigenvalues -- 0.24262 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03430 -0.94201 -0.80281 -0.68312 -0.61422 1 1 C 1S 0.36781 -0.47757 0.37314 0.22775 0.04130 2 1PX -0.11687 0.02858 0.10604 0.12950 0.34815 3 1PY 0.10337 -0.09705 -0.13102 -0.29617 0.14092 4 1PZ -0.02205 0.02766 0.01883 0.11771 -0.09474 5 2 H 1S 0.12216 -0.21093 0.22888 0.17462 0.25330 6 3 H 1S 0.14536 -0.17416 0.22754 0.26516 -0.14758 7 4 C 1S 0.50841 -0.32404 -0.28403 -0.30965 -0.00226 8 1PX -0.05420 -0.22631 0.23247 -0.14593 0.29113 9 1PY -0.08923 0.10312 -0.23129 -0.13395 0.30506 10 1PZ 0.03973 -0.01370 0.01214 0.12965 -0.11801 11 5 H 1S 0.18137 -0.13798 -0.19872 -0.27757 0.26568 12 6 C 1S 0.50839 0.32405 -0.28404 0.30966 -0.00225 13 1PX 0.05420 -0.22631 -0.23246 -0.14595 -0.29114 14 1PY -0.08923 -0.10312 -0.23129 0.13392 0.30506 15 1PZ -0.03974 -0.01371 -0.01213 0.12963 0.11796 16 7 C 1S 0.36780 0.47759 0.37313 -0.22774 0.04129 17 1PX 0.11686 0.02858 -0.10605 0.12952 -0.34812 18 1PY 0.10336 0.09705 -0.13103 0.29619 0.14095 19 1PZ 0.02205 0.02766 -0.01884 0.11772 0.09468 20 8 H 1S 0.18135 0.13799 -0.19871 0.27756 0.26568 21 9 H 1S 0.12215 0.21094 0.22888 -0.17463 0.25327 22 10 H 1S 0.14535 0.17417 0.22755 -0.26518 -0.14757 6 7 8 9 10 O O O O O Eigenvalues -- -0.54481 -0.53673 -0.47186 -0.43498 -0.41330 1 1 C 1S -0.01897 -0.01249 -0.01536 0.00805 -0.04585 2 1PX -0.15646 0.44840 -0.19219 -0.31080 0.14302 3 1PY 0.40264 -0.07156 -0.38439 -0.11571 0.06724 4 1PZ -0.16578 -0.15126 0.08626 0.12751 0.42736 5 2 H 1S -0.09522 0.32548 -0.17140 -0.27257 0.01840 6 3 H 1S -0.27100 -0.09243 0.31056 0.21708 0.04650 7 4 C 1S 0.00866 -0.05361 0.08175 -0.05076 0.02546 8 1PX 0.31056 -0.04415 -0.06038 0.40069 0.08552 9 1PY -0.30626 0.24128 0.20661 0.14852 0.32689 10 1PZ 0.00015 -0.24789 -0.25010 -0.11122 0.38962 11 5 H 1S -0.11286 0.17837 0.25735 0.23394 0.14542 12 6 C 1S 0.00865 0.05360 -0.08177 -0.05077 -0.02543 13 1PX -0.31055 -0.04406 -0.06040 -0.40067 0.08561 14 1PY -0.30630 -0.24128 -0.20662 0.14843 -0.32691 15 1PZ -0.00019 -0.24788 -0.25010 0.11129 0.38959 16 7 C 1S -0.01894 0.01250 0.01537 0.00806 0.04586 17 1PX 0.15651 0.44842 -0.19218 0.31087 0.14287 18 1PY 0.40262 0.07146 0.38442 -0.11577 -0.06719 19 1PZ 0.16575 -0.15123 0.08620 -0.12734 0.42742 20 8 H 1S -0.11289 -0.17838 -0.25735 0.23390 -0.14548 21 9 H 1S -0.09526 -0.32548 0.17140 -0.27260 -0.01832 22 10 H 1S -0.27096 0.09246 -0.31055 0.21707 -0.04656 11 12 13 14 15 O V V V V Eigenvalues -- -0.35901 0.01945 0.06358 0.15998 0.19575 1 1 C 1S -0.02271 0.02400 -0.03304 0.00370 -0.08188 2 1PX -0.07062 0.07677 0.10644 0.13601 0.01768 3 1PY -0.23495 0.23137 0.13223 0.00092 -0.29742 4 1PZ -0.49361 0.48043 0.40991 -0.03072 0.09048 5 2 H 1S 0.01038 -0.00735 0.01033 -0.21661 0.08773 6 3 H 1S 0.00858 0.00157 -0.00259 0.09533 -0.25141 7 4 C 1S 0.00548 -0.00903 0.00687 -0.27189 -0.03599 8 1PX -0.07232 -0.08616 -0.09150 0.57612 0.04531 9 1PY -0.11076 -0.16886 -0.21633 0.02107 -0.35049 10 1PZ -0.41744 -0.41339 -0.49307 -0.12147 0.20138 11 5 H 1S 0.06060 -0.04700 0.06014 -0.05921 0.39823 12 6 C 1S 0.00548 0.00902 0.00690 0.27191 -0.03607 13 1PX 0.07229 -0.08612 0.09151 0.57611 -0.04526 14 1PY -0.11074 0.16884 -0.21631 -0.02102 -0.35058 15 1PZ 0.41745 -0.41341 0.49308 -0.12145 -0.20139 16 7 C 1S -0.02271 -0.02400 -0.03305 -0.00370 -0.08189 17 1PX 0.07053 0.07669 -0.10639 0.13602 -0.01763 18 1PY -0.23493 -0.23135 0.13220 -0.00094 -0.29742 19 1PZ 0.49365 0.48046 -0.40993 -0.03067 -0.09048 20 8 H 1S 0.06059 0.04699 0.06013 0.05916 0.39837 21 9 H 1S 0.01040 0.00733 0.01035 0.21662 0.08779 22 10 H 1S 0.00857 -0.00157 -0.00260 -0.09531 -0.25143 16 17 18 19 20 V V V V V Eigenvalues -- 0.21083 0.21446 0.21753 0.23287 0.23334 1 1 C 1S 0.07949 -0.19039 0.09231 0.17702 0.40743 2 1PX -0.07968 0.22677 -0.44245 0.37050 0.11973 3 1PY -0.18255 -0.36087 0.12675 0.07847 0.09218 4 1PZ 0.10787 0.11601 0.04474 -0.10392 -0.05677 5 2 H 1S 0.04502 -0.02373 0.34977 -0.45930 -0.39331 6 3 H 1S -0.30251 -0.13354 -0.13411 0.08353 -0.15091 7 4 C 1S -0.24512 0.39088 -0.26642 0.04317 -0.23194 8 1PX 0.04809 0.15178 -0.17604 -0.22211 -0.20532 9 1PY -0.29880 -0.22516 0.14647 -0.12027 0.03900 10 1PZ 0.07878 0.03271 -0.04454 0.08825 0.00879 11 5 H 1S 0.43707 -0.15058 0.10885 0.14909 0.18376 12 6 C 1S 0.24518 -0.39085 -0.26641 -0.04250 -0.23201 13 1PX 0.04802 0.15178 0.17603 -0.22267 0.20482 14 1PY 0.29872 0.22520 0.14661 0.12024 0.03920 15 1PZ 0.07872 0.03276 0.04458 0.08830 -0.00859 16 7 C 1S -0.07946 0.19046 0.09231 -0.17785 0.40698 17 1PX -0.07978 0.22671 0.44255 0.37074 -0.11892 18 1PY 0.18242 0.36086 0.12678 -0.07887 0.09196 19 1PZ 0.10782 0.11601 -0.04467 -0.10406 0.05648 20 8 H 1S -0.43704 0.15052 0.10873 -0.14969 0.18346 21 9 H 1S -0.04513 0.02362 0.34985 0.46010 -0.39224 22 10 H 1S 0.30240 0.13352 -0.13407 -0.08338 -0.15111 21 22 V V Eigenvalues -- 0.23590 0.24262 1 1 C 1S -0.20178 0.37798 2 1PX 0.07846 -0.06677 3 1PY 0.30182 -0.14898 4 1PZ -0.14624 0.06874 5 2 H 1S 0.02462 -0.16870 6 3 H 1S 0.42513 -0.40838 7 4 C 1S -0.17897 0.01334 8 1PX -0.11221 -0.02098 9 1PY -0.15724 0.28333 10 1PZ 0.10949 -0.08058 11 5 H 1S 0.27955 -0.20736 12 6 C 1S -0.17898 -0.01338 13 1PX 0.11215 -0.02094 14 1PY -0.15703 -0.28334 15 1PZ -0.10938 -0.08058 16 7 C 1S -0.20176 -0.37806 17 1PX -0.07824 -0.06674 18 1PY 0.30182 0.14911 19 1PZ 0.14617 0.06878 20 8 H 1S 0.27935 0.20739 21 9 H 1S 0.02480 0.16875 22 10 H 1S 0.42503 0.40854 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11920 2 1PX 0.03934 1.09643 3 1PY -0.05134 0.04585 1.06591 4 1PZ 0.00990 -0.02898 -0.02954 1.04959 5 2 H 1S 0.55680 0.79033 0.04336 -0.17582 0.85116 6 3 H 1S 0.55356 -0.27006 -0.68620 0.34092 -0.00048 7 4 C 1S 0.32541 -0.32352 0.38961 -0.09266 -0.01424 8 1PX 0.30042 -0.11400 0.39587 0.05575 0.00119 9 1PY -0.39587 0.40504 -0.19089 0.40241 0.00991 10 1PZ 0.09600 0.05722 0.39980 0.79939 -0.00283 11 5 H 1S -0.00798 0.00465 -0.02167 0.01318 -0.02232 12 6 C 1S -0.00453 0.01839 0.00049 -0.01515 0.05261 13 1PX -0.01081 0.02878 -0.00663 0.00264 0.07809 14 1PY 0.00785 0.00177 -0.01072 -0.03009 -0.00600 15 1PZ 0.00459 -0.02117 0.01216 -0.01013 -0.01771 16 7 C 1S -0.01059 0.01277 0.01821 0.03165 0.00386 17 1PX -0.01277 0.00769 -0.00470 -0.00006 0.00206 18 1PY 0.01821 0.00472 0.04775 0.09508 -0.00700 19 1PZ -0.03165 -0.00009 -0.09509 -0.13921 0.01001 20 8 H 1S 0.03269 -0.04105 0.00356 -0.07036 -0.01135 21 9 H 1S 0.00386 -0.00206 -0.00701 -0.01001 0.00861 22 10 H 1S 0.00229 -0.00957 -0.00111 -0.00728 -0.00279 6 7 8 9 10 6 3 H 1S 0.84622 7 4 C 1S 0.00429 1.10586 8 1PX -0.01144 0.01169 0.97875 9 1PY 0.01450 0.05837 0.02665 1.03796 10 1PZ -0.00338 -0.02513 -0.00894 -0.03117 0.99014 11 5 H 1S 0.08890 0.56274 0.27276 0.68024 -0.32782 12 6 C 1S -0.01915 0.26147 -0.46084 -0.02298 0.10667 13 1PX -0.02848 0.46083 -0.63704 -0.02241 0.18317 14 1PY 0.00012 -0.02297 0.02240 0.09259 -0.01956 15 1PZ 0.00393 -0.10665 0.18314 0.01957 0.18101 16 7 C 1S 0.00229 -0.00453 0.01081 0.00785 -0.00459 17 1PX 0.00957 -0.01839 0.02878 -0.00177 -0.02117 18 1PY -0.00111 0.00049 0.00662 -0.01072 -0.01216 19 1PZ 0.00728 0.01515 0.00265 0.03010 -0.01013 20 8 H 1S 0.00638 -0.02064 0.02970 0.01342 0.01622 21 9 H 1S -0.00279 0.05261 -0.07809 -0.00600 0.01772 22 10 H 1S 0.01501 -0.01915 0.02847 0.00013 -0.00393 11 12 13 14 15 11 5 H 1S 0.85877 12 6 C 1S -0.02063 1.10586 13 1PX -0.02969 -0.01169 0.97876 14 1PY 0.01343 0.05837 -0.02666 1.03796 15 1PZ -0.01624 0.02514 -0.00894 0.03117 0.99013 16 7 C 1S 0.03269 0.32541 -0.30041 -0.39588 -0.09600 17 1PX 0.04104 0.32353 -0.11403 -0.40500 0.05712 18 1PY 0.00355 0.38958 -0.39583 -0.19091 -0.39978 19 1PZ 0.07038 0.09269 0.05570 -0.40241 0.79944 20 8 H 1S -0.00238 0.56274 -0.27281 0.68026 0.32776 21 9 H 1S -0.01135 -0.01424 -0.00119 0.00992 0.00282 22 10 H 1S 0.00638 0.00428 0.01144 0.01451 0.00338 16 17 18 19 20 16 7 C 1S 1.11920 17 1PX -0.03934 1.09643 18 1PY -0.05133 -0.04586 1.06592 19 1PZ -0.00990 -0.02898 0.02953 1.04959 20 8 H 1S -0.00798 -0.00466 -0.02166 -0.01318 0.85877 21 9 H 1S 0.55679 -0.79035 0.04341 0.17573 -0.02233 22 10 H 1S 0.55356 0.27005 -0.68623 -0.34086 0.08890 21 22 21 9 H 1S 0.85116 22 10 H 1S -0.00047 0.84622 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11920 2 1PX 0.00000 1.09643 3 1PY 0.00000 0.00000 1.06591 4 1PZ 0.00000 0.00000 0.00000 1.04959 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85116 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 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 3 H 1S 0.84622 7 4 C 1S 0.00000 1.10586 8 1PX 0.00000 0.00000 0.97875 9 1PY 0.00000 0.00000 0.00000 1.03796 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.99014 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 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 5 H 1S 0.85877 12 6 C 1S 0.00000 1.10586 13 1PX 0.00000 0.00000 0.97876 14 1PY 0.00000 0.00000 0.00000 1.03796 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.99013 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 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 7 C 1S 1.11920 17 1PX 0.00000 1.09643 18 1PY 0.00000 0.00000 1.06592 19 1PZ 0.00000 0.00000 0.00000 1.04959 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.85877 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 1.11920 2 1PX 1.09643 3 1PY 1.06591 4 1PZ 1.04959 5 2 H 1S 0.85116 6 3 H 1S 0.84622 7 4 C 1S 1.10586 8 1PX 0.97875 9 1PY 1.03796 10 1PZ 0.99014 11 5 H 1S 0.85877 12 6 C 1S 1.10586 13 1PX 0.97876 14 1PY 1.03796 15 1PZ 0.99013 16 7 C 1S 1.11920 17 1PX 1.09643 18 1PY 1.06592 19 1PZ 1.04959 20 8 H 1S 0.85877 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 4.331128 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.851161 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.846217 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.112721 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.858767 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.112718 7 C 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 H 0.000000 0.000000 0.000000 0.000000 3 H 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 C 0.000000 0.000000 0.000000 0.000000 7 C 4.331138 0.000000 0.000000 0.000000 8 H 0.000000 0.858767 0.000000 0.000000 9 H 0.000000 0.000000 0.851162 0.000000 10 H 0.000000 0.000000 0.000000 0.846221 Mulliken charges: 1 1 C -0.331128 2 H 0.148839 3 H 0.153783 4 C -0.112721 5 H 0.141233 6 C -0.112718 7 C -0.331138 8 H 0.141233 9 H 0.148838 10 H 0.153779 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.028506 4 C 0.028512 6 C 0.028515 7 C -0.028521 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.1429 Z= -0.0001 Tot= 0.1429 N-N= 7.061018060984D+01 E-N=-1.143408863241D+02 KE=-1.311227265587D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034299 -1.013610 2 O -0.942008 -0.919937 3 O -0.802809 -0.789231 4 O -0.683123 -0.673581 5 O -0.614217 -0.577703 6 O -0.544807 -0.475375 7 O -0.536731 -0.498313 8 O -0.471860 -0.460875 9 O -0.434985 -0.423349 10 O -0.413302 -0.383727 11 O -0.359008 -0.340435 12 V 0.019447 -0.241445 13 V 0.063580 -0.213482 14 V 0.159981 -0.164498 15 V 0.195749 -0.190145 16 V 0.210834 -0.215672 17 V 0.214460 -0.145247 18 V 0.217531 -0.160805 19 V 0.232871 -0.178392 20 V 0.233339 -0.205517 21 V 0.235898 -0.192336 22 V 0.242621 -0.195018 Total kinetic energy from orbitals=-1.311227265587D+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 0.000016018 0.000005842 0.000000454 2 1 -0.000003673 -0.000002574 -0.000001626 3 1 -0.000006736 0.000003804 0.000002616 4 6 -0.000004172 -0.000004907 0.000000182 5 1 -0.000002879 -0.000002617 -0.000002553 6 6 0.000021886 -0.000003361 0.000000190 7 6 -0.000011071 0.000013252 -0.000000830 8 1 -0.000006908 -0.000008093 0.000004432 9 1 -0.000000918 -0.000000286 -0.000003569 10 1 -0.000001547 -0.000001060 0.000000705 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021886 RMS 0.000006790 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018136 RMS 0.000004768 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 0.02969 Eigenvalues --- 0.02969 0.02969 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.34378 0.34380 0.35647 0.35856 0.35858 Eigenvalues --- 0.35980 0.35981 0.58700 0.58702 RFO step: Lambda= 0.00000000D+00 EMin= 1.15246379D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00006008 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 2.04111 0.00000 0.00000 0.00001 0.00001 2.04112 R2 2.04308 -0.00001 0.00000 -0.00002 -0.00002 2.04306 R3 2.51983 -0.00001 0.00000 -0.00002 -0.00002 2.51981 R4 2.06693 0.00000 0.00000 -0.00001 -0.00001 2.06692 R5 2.77937 0.00000 0.00000 0.00000 0.00000 2.77938 R6 2.51984 -0.00002 0.00000 -0.00003 -0.00003 2.51981 R7 2.06696 -0.00001 0.00000 -0.00003 -0.00003 2.06693 R8 2.04113 0.00000 0.00000 0.00000 0.00000 2.04112 R9 2.04304 0.00000 0.00000 0.00000 0.00000 2.04305 A1 1.97715 -0.00001 0.00000 -0.00004 -0.00004 1.97711 A2 2.15125 0.00000 0.00000 0.00001 0.00001 2.15126 A3 2.15476 0.00000 0.00000 0.00003 0.00003 2.15479 A4 2.12018 0.00000 0.00000 -0.00002 -0.00002 2.12016 A5 2.16679 0.00000 0.00000 0.00000 0.00000 2.16679 A6 1.99614 0.00000 0.00000 0.00002 0.00002 1.99616 A7 2.16680 0.00000 0.00000 -0.00001 -0.00001 2.16679 A8 1.99620 0.00000 0.00000 -0.00002 -0.00002 1.99619 A9 2.12010 0.00000 0.00000 0.00003 0.00003 2.12013 A10 2.15127 0.00000 0.00000 0.00000 0.00000 2.15126 A11 2.15483 0.00000 0.00000 0.00000 0.00000 2.15482 A12 1.97707 0.00000 0.00000 0.00001 0.00001 1.97708 D1 -0.00173 0.00000 0.00000 0.00000 0.00000 -0.00173 D2 -3.12899 0.00000 0.00000 0.00007 0.00007 -3.12892 D3 3.13207 0.00000 0.00000 -0.00005 -0.00005 3.13202 D4 0.00481 0.00000 0.00000 0.00003 0.00003 0.00484 D5 -0.77859 0.00000 0.00000 0.00007 0.00007 -0.77852 D6 2.37656 0.00000 0.00000 -0.00004 -0.00004 2.37653 D7 2.37643 0.00000 0.00000 0.00014 0.00014 2.37657 D8 -0.75161 0.00000 0.00000 0.00003 0.00003 -0.75158 D9 -3.12877 0.00000 0.00000 -0.00016 -0.00016 -3.12893 D10 0.00494 0.00000 0.00000 -0.00006 -0.00006 0.00489 D11 -0.00166 0.00000 0.00000 -0.00004 -0.00004 -0.00170 D12 3.13206 0.00000 0.00000 0.00006 0.00006 3.13212 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000175 0.001800 YES RMS Displacement 0.000060 0.001200 YES Predicted change in Energy=-1.746491D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0801 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0812 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3334 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0938 -DE/DX = 0.0 ! ! R5 R(4,6) 1.4708 -DE/DX = 0.0 ! ! R6 R(6,7) 1.3334 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0938 -DE/DX = 0.0 ! ! R8 R(7,9) 1.0801 -DE/DX = 0.0 ! ! R9 R(7,10) 1.0811 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.2823 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.2576 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.4587 -DE/DX = 0.0 ! ! A4 A(1,4,5) 121.4775 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.1477 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.3701 -DE/DX = 0.0 ! ! A7 A(4,6,7) 124.1484 -DE/DX = 0.0 ! ! A8 A(4,6,8) 114.374 -DE/DX = 0.0 ! ! A9 A(7,6,8) 121.4729 -DE/DX = 0.0 ! ! A10 A(6,7,9) 123.2584 -DE/DX = 0.0 ! ! A11 A(6,7,10) 123.4625 -DE/DX = 0.0 ! ! A12 A(9,7,10) 113.2777 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -0.099 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -179.2777 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 179.4542 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 0.2756 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -44.6097 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 136.167 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) 136.1593 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) -43.064 -DE/DX = 0.0 ! ! D9 D(4,6,7,9) -179.2656 -DE/DX = 0.0 ! ! D10 D(4,6,7,10) 0.2833 -DE/DX = 0.0 ! ! D11 D(8,6,7,9) -0.0951 -DE/DX = 0.0 ! ! D12 D(8,6,7,10) 179.4538 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.185759 1.253870 0.000000 2 1 0 -1.243108 1.273686 0.219667 3 1 0 0.139395 0.327394 -0.452553 4 6 0 0.633279 2.274842 0.254639 5 1 0 0.267533 3.201612 0.705932 6 6 0 2.072142 2.274831 -0.050105 7 6 0 2.891186 1.253864 0.204563 8 1 0 2.437996 3.201619 -0.501317 9 1 0 3.948579 1.273732 -0.014932 10 1 0 2.566085 0.327346 0.657025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080108 0.000000 3 H 1.081151 1.805177 0.000000 4 C 1.333435 2.127055 2.129929 0.000000 5 H 2.120734 2.497076 3.101554 1.093772 0.000000 6 C 2.478505 3.473608 2.773082 1.470781 2.164978 7 C 3.083737 4.134369 2.976995 2.478517 3.305851 8 H 3.305924 4.217496 3.680640 2.165038 2.483618 9 H 4.134413 5.196985 3.949297 3.473630 4.217400 10 H 2.977041 3.949277 2.668331 2.773156 3.680644 6 7 8 9 10 6 C 0.000000 7 C 1.333440 0.000000 8 H 1.093790 2.120707 0.000000 9 H 2.127076 1.080117 2.497034 0.000000 10 H 2.129955 1.081133 3.101549 1.805121 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 1.538478 -0.477791 0.102280 2 1 0 2.595827 -0.457975 -0.117387 3 1 0 1.213324 -1.404267 0.554833 4 6 0 0.719440 0.543181 -0.152359 5 1 0 1.085186 1.469951 -0.603652 6 6 0 -0.719423 0.543170 0.152385 7 6 0 -1.538467 -0.477797 -0.102283 8 1 0 -1.085277 1.469958 0.603597 9 1 0 -2.595860 -0.457929 0.117212 10 1 0 -1.213366 -1.404315 -0.554745 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5158164 5.5940676 4.6171679 1|1| IMPERIAL COLLEGE-CHWS-278|FOpt|RPM6|ZDO|C4H6|CMC314|17-Oct-2016|0 ||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gf print||Title Card Required||0,1|C,-0.18575851,1.25386995,0.|H,-1.24310 751,1.27368595,0.219667|H,0.13939549,0.32739395,-0.452553|C,0.63327949 ,2.27484195,0.254639|H,0.26753349,3.20161195,0.705932|C,2.07214249,2.2 7483095,-0.050105|C,2.89118649,1.25386395,0.204563|H,2.43799649,3.2016 1895,-0.501317|H,3.94857949,1.27373195,-0.014932|H,2.56608549,0.327345 95,0.657025||Version=EM64W-G09RevD.01|State=1-A|HF=0.0464522|RMSD=5.35 9e-009|RMSF=6.790e-006|Dipole=0.0000361,0.056206,0.0000464|PG=C01 [X(C 4H6)]||@ PENOTUS DIED A HUNDRED YEARS OLD WANTING BUT TWO... AND HE USED TO SAY BEFORE HE DIED, HAVING SPENT HIS WHOLE LIFE IN VAINLY SEARCHING AFTER THE PHILOSOPHER'S STONE, THAT IF HE HAD A MORTAL ENEMY HE DID NOT DARE TO ENCOUNTER OPENLY, HE WOULD ADVISE HIM ABOVE ALL THINGS TO GIVE HIMSELF UP TO THE STUDY AND PRACTICE OF ALCHEMY. -- NICOLAS LEMERY, M.D. "A COURSE OF CHYMISTRY", WALTER KETTILBY, LONDON, 1686 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 Mon Oct 17 15:58:36 2016. 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:\TS CompLab\131016 exercise 1\optimisation of butadiene2logg.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.18575851,1.25386995,0. H,0,-1.24310751,1.27368595,0.219667 H,0,0.13939549,0.32739395,-0.452553 C,0,0.63327949,2.27484195,0.254639 H,0,0.26753349,3.20161195,0.705932 C,0,2.07214249,2.27483095,-0.050105 C,0,2.89118649,1.25386395,0.204563 H,0,2.43799649,3.20161895,-0.501317 H,0,3.94857949,1.27373195,-0.014932 H,0,2.56608549,0.32734595,0.657025 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0801 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0812 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3334 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.0938 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.4708 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.3334 calculate D2E/DX2 analytically ! ! R7 R(6,8) 1.0938 calculate D2E/DX2 analytically ! ! R8 R(7,9) 1.0801 calculate D2E/DX2 analytically ! ! R9 R(7,10) 1.0811 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.2823 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 123.2576 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 123.4587 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 121.4775 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 124.1477 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 114.3701 calculate D2E/DX2 analytically ! ! A7 A(4,6,7) 124.1484 calculate D2E/DX2 analytically ! ! A8 A(4,6,8) 114.374 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 121.4729 calculate D2E/DX2 analytically ! ! A10 A(6,7,9) 123.2584 calculate D2E/DX2 analytically ! ! A11 A(6,7,10) 123.4625 calculate D2E/DX2 analytically ! ! A12 A(9,7,10) 113.2777 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -0.099 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -179.2777 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 179.4542 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 0.2756 calculate D2E/DX2 analytically ! ! D5 D(1,4,6,7) -44.6097 calculate D2E/DX2 analytically ! ! D6 D(1,4,6,8) 136.167 calculate D2E/DX2 analytically ! ! D7 D(5,4,6,7) 136.1593 calculate D2E/DX2 analytically ! ! D8 D(5,4,6,8) -43.064 calculate D2E/DX2 analytically ! ! D9 D(4,6,7,9) -179.2656 calculate D2E/DX2 analytically ! ! D10 D(4,6,7,10) 0.2833 calculate D2E/DX2 analytically ! ! D11 D(8,6,7,9) -0.0951 calculate D2E/DX2 analytically ! ! D12 D(8,6,7,10) 179.4538 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 -0.185759 1.253870 0.000000 2 1 0 -1.243108 1.273686 0.219667 3 1 0 0.139395 0.327394 -0.452553 4 6 0 0.633279 2.274842 0.254639 5 1 0 0.267533 3.201612 0.705932 6 6 0 2.072142 2.274831 -0.050105 7 6 0 2.891186 1.253864 0.204563 8 1 0 2.437996 3.201619 -0.501317 9 1 0 3.948579 1.273732 -0.014932 10 1 0 2.566085 0.327346 0.657025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080108 0.000000 3 H 1.081151 1.805177 0.000000 4 C 1.333435 2.127055 2.129929 0.000000 5 H 2.120734 2.497076 3.101554 1.093772 0.000000 6 C 2.478505 3.473608 2.773082 1.470781 2.164978 7 C 3.083737 4.134369 2.976995 2.478517 3.305851 8 H 3.305924 4.217496 3.680640 2.165038 2.483618 9 H 4.134413 5.196985 3.949297 3.473630 4.217400 10 H 2.977041 3.949277 2.668331 2.773156 3.680644 6 7 8 9 10 6 C 0.000000 7 C 1.333440 0.000000 8 H 1.093790 2.120707 0.000000 9 H 2.127076 1.080117 2.497034 0.000000 10 H 2.129955 1.081133 3.101549 1.805121 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 1.538478 -0.477791 0.102280 2 1 0 2.595827 -0.457975 -0.117387 3 1 0 1.213324 -1.404267 0.554833 4 6 0 0.719440 0.543181 -0.152359 5 1 0 1.085186 1.469951 -0.603652 6 6 0 -0.719423 0.543170 0.152385 7 6 0 -1.538467 -0.477797 -0.102283 8 1 0 -1.085277 1.469958 0.603597 9 1 0 -2.595860 -0.457929 0.117212 10 1 0 -1.213366 -1.404315 -0.554745 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5158164 5.5940676 4.6171679 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.907301995459 -0.902894073042 0.193281440835 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 4.905402030682 -0.865447171537 -0.221829029598 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 H3 Shell 3 S 6 bf 6 - 6 2.292850061954 -2.653680008935 1.048482671451 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 C4 Shell 4 SP 6 bf 7 - 10 1.359544397620 1.026463327783 -0.287916531917 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 11 - 11 2.050704094286 2.777804846555 -1.140736707605 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 -1.359512615121 1.026442420423 0.287966168723 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 C7 Shell 7 SP 6 bf 16 - 19 -2.907281380492 -0.902905668811 -0.193286606086 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 H8 Shell 8 S 6 bf 20 - 20 -2.050876557276 2.777817893061 1.140633276595 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 -4.905464566985 -0.865360678462 0.221498831451 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 -2.292929447454 -2.653770918802 -1.048315871624 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 70.6101806098 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:\TS CompLab\131016 exercise 1\optimisation of butadiene2logg.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) = 0.464522467738E-01 A.U. after 2 cycles NFock= 1 Conv=0.67D-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=6.74D-08 NDo= 33 LinEq1: Iter= 9 NonCon= 0 RMS=1.81D-09 Max=8.84D-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 -- -1.03430 -0.94201 -0.80281 -0.68312 -0.61422 Alpha occ. eigenvalues -- -0.54481 -0.53673 -0.47186 -0.43498 -0.41330 Alpha occ. eigenvalues -- -0.35901 Alpha virt. eigenvalues -- 0.01945 0.06358 0.15998 0.19575 0.21083 Alpha virt. eigenvalues -- 0.21446 0.21753 0.23287 0.23334 0.23590 Alpha virt. eigenvalues -- 0.24262 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03430 -0.94201 -0.80281 -0.68312 -0.61422 1 1 C 1S 0.36781 -0.47757 0.37314 0.22775 0.04130 2 1PX -0.11687 0.02858 0.10604 0.12950 0.34815 3 1PY 0.10337 -0.09705 -0.13102 -0.29617 0.14092 4 1PZ -0.02205 0.02766 0.01883 0.11771 -0.09474 5 2 H 1S 0.12216 -0.21093 0.22888 0.17462 0.25330 6 3 H 1S 0.14536 -0.17416 0.22754 0.26516 -0.14758 7 4 C 1S 0.50841 -0.32404 -0.28403 -0.30965 -0.00226 8 1PX -0.05420 -0.22631 0.23247 -0.14593 0.29113 9 1PY -0.08923 0.10312 -0.23129 -0.13395 0.30506 10 1PZ 0.03973 -0.01370 0.01214 0.12965 -0.11801 11 5 H 1S 0.18137 -0.13798 -0.19872 -0.27757 0.26568 12 6 C 1S 0.50839 0.32405 -0.28404 0.30966 -0.00225 13 1PX 0.05420 -0.22631 -0.23246 -0.14595 -0.29114 14 1PY -0.08923 -0.10312 -0.23129 0.13392 0.30506 15 1PZ -0.03974 -0.01371 -0.01213 0.12963 0.11796 16 7 C 1S 0.36780 0.47759 0.37313 -0.22774 0.04129 17 1PX 0.11686 0.02858 -0.10605 0.12952 -0.34812 18 1PY 0.10336 0.09705 -0.13103 0.29619 0.14095 19 1PZ 0.02205 0.02766 -0.01884 0.11772 0.09468 20 8 H 1S 0.18135 0.13799 -0.19871 0.27756 0.26568 21 9 H 1S 0.12215 0.21094 0.22888 -0.17463 0.25327 22 10 H 1S 0.14535 0.17417 0.22755 -0.26518 -0.14757 6 7 8 9 10 O O O O O Eigenvalues -- -0.54481 -0.53673 -0.47186 -0.43498 -0.41330 1 1 C 1S -0.01897 -0.01249 -0.01536 0.00805 -0.04585 2 1PX -0.15646 0.44840 -0.19219 -0.31080 0.14302 3 1PY 0.40264 -0.07156 -0.38439 -0.11571 0.06724 4 1PZ -0.16578 -0.15126 0.08626 0.12751 0.42736 5 2 H 1S -0.09522 0.32548 -0.17140 -0.27257 0.01840 6 3 H 1S -0.27100 -0.09243 0.31056 0.21708 0.04650 7 4 C 1S 0.00866 -0.05361 0.08175 -0.05076 0.02546 8 1PX 0.31056 -0.04415 -0.06038 0.40069 0.08552 9 1PY -0.30626 0.24128 0.20661 0.14852 0.32689 10 1PZ 0.00015 -0.24789 -0.25010 -0.11122 0.38962 11 5 H 1S -0.11286 0.17837 0.25735 0.23394 0.14542 12 6 C 1S 0.00865 0.05360 -0.08177 -0.05077 -0.02543 13 1PX -0.31055 -0.04406 -0.06040 -0.40067 0.08561 14 1PY -0.30630 -0.24128 -0.20662 0.14843 -0.32691 15 1PZ -0.00019 -0.24788 -0.25010 0.11129 0.38959 16 7 C 1S -0.01894 0.01250 0.01537 0.00806 0.04586 17 1PX 0.15651 0.44842 -0.19218 0.31087 0.14287 18 1PY 0.40262 0.07146 0.38442 -0.11577 -0.06719 19 1PZ 0.16575 -0.15123 0.08620 -0.12734 0.42742 20 8 H 1S -0.11289 -0.17838 -0.25735 0.23390 -0.14548 21 9 H 1S -0.09526 -0.32548 0.17140 -0.27260 -0.01832 22 10 H 1S -0.27096 0.09246 -0.31055 0.21707 -0.04656 11 12 13 14 15 O V V V V Eigenvalues -- -0.35901 0.01945 0.06358 0.15998 0.19575 1 1 C 1S -0.02271 0.02400 -0.03304 0.00370 -0.08188 2 1PX -0.07062 0.07677 0.10644 0.13601 0.01768 3 1PY -0.23495 0.23137 0.13223 0.00092 -0.29742 4 1PZ -0.49361 0.48043 0.40991 -0.03072 0.09048 5 2 H 1S 0.01038 -0.00735 0.01033 -0.21661 0.08773 6 3 H 1S 0.00858 0.00157 -0.00259 0.09533 -0.25141 7 4 C 1S 0.00548 -0.00903 0.00687 -0.27189 -0.03599 8 1PX -0.07232 -0.08616 -0.09150 0.57612 0.04531 9 1PY -0.11076 -0.16886 -0.21633 0.02107 -0.35049 10 1PZ -0.41744 -0.41339 -0.49307 -0.12147 0.20138 11 5 H 1S 0.06060 -0.04700 0.06014 -0.05921 0.39823 12 6 C 1S 0.00548 0.00902 0.00690 0.27191 -0.03607 13 1PX 0.07229 -0.08612 0.09151 0.57611 -0.04526 14 1PY -0.11074 0.16884 -0.21631 -0.02102 -0.35058 15 1PZ 0.41745 -0.41341 0.49308 -0.12145 -0.20139 16 7 C 1S -0.02271 -0.02400 -0.03305 -0.00370 -0.08189 17 1PX 0.07053 0.07669 -0.10639 0.13602 -0.01763 18 1PY -0.23493 -0.23135 0.13220 -0.00094 -0.29742 19 1PZ 0.49365 0.48046 -0.40993 -0.03067 -0.09048 20 8 H 1S 0.06059 0.04699 0.06013 0.05916 0.39837 21 9 H 1S 0.01040 0.00733 0.01035 0.21662 0.08779 22 10 H 1S 0.00857 -0.00157 -0.00260 -0.09531 -0.25143 16 17 18 19 20 V V V V V Eigenvalues -- 0.21083 0.21446 0.21753 0.23287 0.23334 1 1 C 1S 0.07949 -0.19039 0.09231 0.17702 0.40743 2 1PX -0.07968 0.22677 -0.44245 0.37050 0.11973 3 1PY -0.18255 -0.36087 0.12675 0.07847 0.09218 4 1PZ 0.10787 0.11601 0.04474 -0.10392 -0.05677 5 2 H 1S 0.04502 -0.02373 0.34977 -0.45930 -0.39331 6 3 H 1S -0.30251 -0.13354 -0.13411 0.08353 -0.15091 7 4 C 1S -0.24512 0.39088 -0.26642 0.04317 -0.23194 8 1PX 0.04809 0.15178 -0.17604 -0.22211 -0.20532 9 1PY -0.29880 -0.22516 0.14647 -0.12027 0.03900 10 1PZ 0.07878 0.03271 -0.04454 0.08825 0.00879 11 5 H 1S 0.43707 -0.15058 0.10885 0.14909 0.18376 12 6 C 1S 0.24518 -0.39085 -0.26641 -0.04250 -0.23201 13 1PX 0.04802 0.15178 0.17603 -0.22267 0.20482 14 1PY 0.29872 0.22520 0.14661 0.12024 0.03920 15 1PZ 0.07872 0.03276 0.04458 0.08830 -0.00859 16 7 C 1S -0.07946 0.19046 0.09231 -0.17785 0.40698 17 1PX -0.07978 0.22671 0.44255 0.37074 -0.11892 18 1PY 0.18242 0.36086 0.12678 -0.07887 0.09196 19 1PZ 0.10782 0.11601 -0.04467 -0.10406 0.05648 20 8 H 1S -0.43704 0.15052 0.10873 -0.14969 0.18346 21 9 H 1S -0.04513 0.02362 0.34985 0.46010 -0.39224 22 10 H 1S 0.30240 0.13352 -0.13407 -0.08338 -0.15111 21 22 V V Eigenvalues -- 0.23590 0.24262 1 1 C 1S -0.20178 0.37798 2 1PX 0.07846 -0.06677 3 1PY 0.30182 -0.14898 4 1PZ -0.14624 0.06874 5 2 H 1S 0.02462 -0.16870 6 3 H 1S 0.42513 -0.40838 7 4 C 1S -0.17897 0.01334 8 1PX -0.11221 -0.02098 9 1PY -0.15724 0.28333 10 1PZ 0.10949 -0.08058 11 5 H 1S 0.27955 -0.20736 12 6 C 1S -0.17898 -0.01338 13 1PX 0.11215 -0.02094 14 1PY -0.15703 -0.28334 15 1PZ -0.10938 -0.08058 16 7 C 1S -0.20176 -0.37806 17 1PX -0.07824 -0.06674 18 1PY 0.30182 0.14911 19 1PZ 0.14617 0.06878 20 8 H 1S 0.27935 0.20740 21 9 H 1S 0.02480 0.16875 22 10 H 1S 0.42503 0.40854 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11920 2 1PX 0.03934 1.09643 3 1PY -0.05134 0.04585 1.06591 4 1PZ 0.00990 -0.02898 -0.02954 1.04959 5 2 H 1S 0.55680 0.79033 0.04336 -0.17582 0.85116 6 3 H 1S 0.55356 -0.27006 -0.68620 0.34092 -0.00048 7 4 C 1S 0.32541 -0.32352 0.38961 -0.09266 -0.01424 8 1PX 0.30042 -0.11400 0.39587 0.05575 0.00119 9 1PY -0.39587 0.40504 -0.19089 0.40241 0.00991 10 1PZ 0.09600 0.05722 0.39980 0.79939 -0.00283 11 5 H 1S -0.00798 0.00465 -0.02167 0.01318 -0.02232 12 6 C 1S -0.00453 0.01839 0.00049 -0.01515 0.05261 13 1PX -0.01081 0.02878 -0.00663 0.00264 0.07809 14 1PY 0.00785 0.00177 -0.01072 -0.03009 -0.00600 15 1PZ 0.00459 -0.02117 0.01216 -0.01013 -0.01771 16 7 C 1S -0.01059 0.01277 0.01821 0.03165 0.00386 17 1PX -0.01277 0.00769 -0.00470 -0.00006 0.00206 18 1PY 0.01821 0.00472 0.04775 0.09508 -0.00700 19 1PZ -0.03165 -0.00009 -0.09509 -0.13921 0.01001 20 8 H 1S 0.03269 -0.04105 0.00356 -0.07036 -0.01135 21 9 H 1S 0.00386 -0.00206 -0.00701 -0.01001 0.00861 22 10 H 1S 0.00229 -0.00957 -0.00111 -0.00728 -0.00279 6 7 8 9 10 6 3 H 1S 0.84622 7 4 C 1S 0.00429 1.10586 8 1PX -0.01144 0.01169 0.97875 9 1PY 0.01450 0.05837 0.02665 1.03796 10 1PZ -0.00338 -0.02513 -0.00894 -0.03117 0.99014 11 5 H 1S 0.08890 0.56274 0.27276 0.68024 -0.32782 12 6 C 1S -0.01915 0.26147 -0.46084 -0.02298 0.10667 13 1PX -0.02848 0.46083 -0.63704 -0.02241 0.18317 14 1PY 0.00012 -0.02297 0.02240 0.09259 -0.01956 15 1PZ 0.00393 -0.10665 0.18314 0.01957 0.18101 16 7 C 1S 0.00229 -0.00453 0.01081 0.00785 -0.00459 17 1PX 0.00957 -0.01839 0.02878 -0.00177 -0.02117 18 1PY -0.00111 0.00049 0.00662 -0.01072 -0.01216 19 1PZ 0.00728 0.01515 0.00265 0.03010 -0.01013 20 8 H 1S 0.00638 -0.02064 0.02970 0.01342 0.01622 21 9 H 1S -0.00279 0.05261 -0.07809 -0.00600 0.01772 22 10 H 1S 0.01501 -0.01915 0.02847 0.00013 -0.00393 11 12 13 14 15 11 5 H 1S 0.85877 12 6 C 1S -0.02063 1.10586 13 1PX -0.02969 -0.01169 0.97876 14 1PY 0.01343 0.05837 -0.02666 1.03796 15 1PZ -0.01624 0.02514 -0.00894 0.03117 0.99013 16 7 C 1S 0.03269 0.32541 -0.30041 -0.39588 -0.09600 17 1PX 0.04104 0.32353 -0.11403 -0.40500 0.05712 18 1PY 0.00355 0.38958 -0.39583 -0.19091 -0.39978 19 1PZ 0.07038 0.09269 0.05570 -0.40241 0.79944 20 8 H 1S -0.00238 0.56274 -0.27281 0.68026 0.32776 21 9 H 1S -0.01135 -0.01424 -0.00119 0.00992 0.00282 22 10 H 1S 0.00638 0.00428 0.01144 0.01451 0.00338 16 17 18 19 20 16 7 C 1S 1.11920 17 1PX -0.03934 1.09643 18 1PY -0.05133 -0.04586 1.06592 19 1PZ -0.00990 -0.02898 0.02953 1.04959 20 8 H 1S -0.00798 -0.00466 -0.02166 -0.01318 0.85877 21 9 H 1S 0.55679 -0.79035 0.04341 0.17573 -0.02233 22 10 H 1S 0.55356 0.27005 -0.68623 -0.34086 0.08890 21 22 21 9 H 1S 0.85116 22 10 H 1S -0.00047 0.84622 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11920 2 1PX 0.00000 1.09643 3 1PY 0.00000 0.00000 1.06591 4 1PZ 0.00000 0.00000 0.00000 1.04959 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85116 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 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 3 H 1S 0.84622 7 4 C 1S 0.00000 1.10586 8 1PX 0.00000 0.00000 0.97875 9 1PY 0.00000 0.00000 0.00000 1.03796 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.99014 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 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 5 H 1S 0.85877 12 6 C 1S 0.00000 1.10586 13 1PX 0.00000 0.00000 0.97876 14 1PY 0.00000 0.00000 0.00000 1.03796 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.99013 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 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 7 C 1S 1.11920 17 1PX 0.00000 1.09643 18 1PY 0.00000 0.00000 1.06592 19 1PZ 0.00000 0.00000 0.00000 1.04959 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.85877 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 1.11920 2 1PX 1.09643 3 1PY 1.06591 4 1PZ 1.04959 5 2 H 1S 0.85116 6 3 H 1S 0.84622 7 4 C 1S 1.10586 8 1PX 0.97875 9 1PY 1.03796 10 1PZ 0.99014 11 5 H 1S 0.85877 12 6 C 1S 1.10586 13 1PX 0.97876 14 1PY 1.03796 15 1PZ 0.99013 16 7 C 1S 1.11920 17 1PX 1.09643 18 1PY 1.06592 19 1PZ 1.04959 20 8 H 1S 0.85877 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 4.331128 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.851161 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.846217 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.112721 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.858767 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.112718 7 C 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 H 0.000000 0.000000 0.000000 0.000000 3 H 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 C 0.000000 0.000000 0.000000 0.000000 7 C 4.331138 0.000000 0.000000 0.000000 8 H 0.000000 0.858767 0.000000 0.000000 9 H 0.000000 0.000000 0.851162 0.000000 10 H 0.000000 0.000000 0.000000 0.846221 Mulliken charges: 1 1 C -0.331128 2 H 0.148839 3 H 0.153783 4 C -0.112721 5 H 0.141233 6 C -0.112718 7 C -0.331138 8 H 0.141233 9 H 0.148838 10 H 0.153779 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.028506 4 C 0.028512 6 C 0.028515 7 C -0.028521 APT charges: 1 1 C -0.427448 2 H 0.195530 3 H 0.168159 4 C -0.085377 5 H 0.149130 6 C -0.085367 7 C -0.427460 8 H 0.149128 9 H 0.195530 10 H 0.168158 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.063759 4 C 0.063753 6 C 0.063762 7 C -0.063773 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.1429 Z= -0.0001 Tot= 0.1429 N-N= 7.061018060984D+01 E-N=-1.143408863209D+02 KE=-1.311227265695D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034299 -1.013610 2 O -0.942008 -0.919937 3 O -0.802809 -0.789231 4 O -0.683123 -0.673581 5 O -0.614217 -0.577703 6 O -0.544807 -0.475375 7 O -0.536731 -0.498313 8 O -0.471860 -0.460875 9 O -0.434985 -0.423349 10 O -0.413302 -0.383727 11 O -0.359008 -0.340435 12 V 0.019447 -0.241445 13 V 0.063580 -0.213482 14 V 0.159981 -0.164498 15 V 0.195749 -0.190145 16 V 0.210834 -0.215672 17 V 0.214460 -0.145247 18 V 0.217531 -0.160805 19 V 0.232871 -0.178392 20 V 0.233339 -0.205517 21 V 0.235898 -0.192336 22 V 0.242621 -0.195018 Total kinetic energy from orbitals=-1.311227265695D+01 Exact polarizability: 50.205 0.000 36.601 3.206 0.000 11.232 Approx polarizability: 30.369 0.000 29.166 1.596 0.000 7.191 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.5658 -0.2925 -0.0822 1.7619 2.0812 5.4977 Low frequencies --- 78.0703 281.9952 431.3263 Diagonal vibrational polarizability: 1.8278436 2.9940005 5.6191168 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 -- 78.0703 281.9952 431.3263 Red. masses -- 1.6806 2.2346 1.3835 Frc consts -- 0.0060 0.1047 0.1516 IR Inten -- 0.1996 0.7316 7.4246 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.06 0.08 0.20 0.05 -0.02 -0.04 0.02 0.04 2 1 0.04 0.05 -0.07 0.22 0.35 0.07 0.04 0.02 0.49 3 1 0.17 0.18 0.39 0.38 -0.11 -0.22 -0.27 -0.07 -0.29 4 6 -0.02 -0.06 -0.11 0.02 -0.08 0.08 0.05 0.07 -0.07 5 1 -0.15 -0.17 -0.44 -0.03 0.04 0.25 0.12 0.16 0.20 6 6 0.02 -0.06 0.11 -0.02 -0.08 -0.08 0.05 -0.07 -0.07 7 6 -0.07 0.06 -0.08 -0.20 0.05 0.02 -0.04 -0.02 0.04 8 1 0.15 -0.17 0.44 0.03 0.04 -0.25 0.12 -0.16 0.20 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 -- 601.7374 675.1977 915.4046 Red. masses -- 1.7106 1.3262 1.5077 Frc consts -- 0.3649 0.3562 0.7444 IR Inten -- 1.8419 0.5707 5.0031 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.03 -0.02 -0.02 0.02 0.00 -0.12 -0.01 0.03 2 1 -0.11 -0.38 -0.29 0.08 0.17 0.52 -0.14 0.52 -0.16 3 1 -0.27 0.24 0.28 -0.15 -0.12 -0.36 0.36 -0.16 -0.02 4 6 0.09 0.14 0.02 -0.03 -0.02 -0.11 -0.08 -0.01 0.02 5 1 -0.02 0.12 -0.07 -0.08 0.01 -0.08 0.02 -0.06 -0.03 6 6 0.09 -0.14 0.02 0.03 -0.02 0.11 0.08 -0.01 -0.02 7 6 -0.05 -0.03 -0.02 0.02 0.02 0.00 0.12 -0.01 -0.03 8 1 -0.02 -0.12 -0.07 0.08 0.01 0.08 -0.02 -0.06 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 -- 935.3628 972.9835 1038.6942 Red. masses -- 1.1660 1.3853 1.5462 Frc consts -- 0.6011 0.7727 0.9829 IR Inten -- 28.9701 4.7958 38.7452 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.03 -0.01 0.02 0.02 -0.10 -0.03 0.04 2 1 0.06 -0.03 0.23 -0.03 -0.02 -0.08 -0.12 0.42 -0.20 3 1 -0.15 -0.05 -0.22 0.00 0.10 0.20 0.34 -0.20 -0.09 4 6 0.01 0.02 0.07 -0.05 -0.05 -0.11 0.07 0.08 0.00 5 1 -0.20 -0.19 -0.54 0.05 0.26 0.60 0.19 -0.08 -0.20 6 6 0.01 -0.02 0.07 0.05 -0.05 0.11 0.07 -0.08 0.00 7 6 0.01 0.00 -0.03 0.01 0.02 -0.02 -0.10 0.03 0.04 8 1 -0.20 0.19 -0.54 -0.05 0.26 -0.60 0.19 0.08 -0.20 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 -- 1045.1665 1046.8597 1136.8842 Red. masses -- 1.3422 1.3380 1.6113 Frc consts -- 0.8638 0.8639 1.2270 IR Inten -- 18.1201 134.7939 0.0670 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 -0.11 0.03 0.05 0.10 0.02 -0.05 0.02 2 1 0.09 0.18 0.43 -0.08 -0.21 -0.42 0.04 0.04 0.01 3 1 0.09 0.19 0.46 -0.13 -0.18 -0.46 0.27 -0.12 0.00 4 6 0.00 0.01 0.03 -0.01 -0.02 -0.03 0.11 0.06 -0.09 5 1 0.02 0.00 0.02 -0.02 -0.02 -0.04 0.61 -0.11 0.00 6 6 0.00 0.01 -0.03 -0.01 0.02 -0.03 -0.11 0.06 0.09 7 6 0.02 -0.04 0.11 0.03 -0.05 0.10 -0.02 -0.05 -0.02 8 1 -0.02 0.00 -0.02 -0.02 0.02 -0.04 -0.61 -0.11 0.00 9 1 -0.09 0.18 -0.43 -0.08 0.21 -0.42 -0.04 0.04 -0.01 10 1 -0.09 0.20 -0.46 -0.13 0.17 -0.46 -0.27 -0.12 0.00 13 14 15 A A A Frequencies -- 1259.3660 1285.9623 1328.6423 Red. masses -- 1.1427 1.3861 1.0874 Frc consts -- 1.0678 1.3505 1.1309 IR Inten -- 0.3134 0.2117 10.9235 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.05 -0.03 -0.02 -0.06 0.02 0.02 -0.03 0.01 2 1 0.00 0.05 -0.02 0.01 -0.08 0.03 -0.03 0.46 -0.18 3 1 -0.19 0.12 -0.01 0.33 -0.16 0.02 -0.46 0.15 0.04 4 6 -0.04 -0.01 0.03 0.09 0.05 -0.03 0.03 -0.03 0.00 5 1 0.60 -0.28 -0.03 -0.50 0.29 0.01 -0.14 0.04 0.02 6 6 -0.04 0.01 0.03 -0.09 0.05 0.03 0.03 0.03 0.00 7 6 0.01 -0.05 -0.03 0.02 -0.06 -0.02 0.02 0.03 0.01 8 1 0.60 0.28 -0.03 0.50 0.29 -0.01 -0.14 -0.04 0.02 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 -- 1350.5160 1778.3721 1789.4331 Red. masses -- 1.2726 8.4043 9.0938 Frc consts -- 1.3675 15.6602 17.1565 IR Inten -- 24.4710 2.3382 0.9394 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.06 0.02 -0.24 0.30 -0.07 0.24 -0.29 0.07 2 1 -0.02 0.49 -0.20 -0.20 -0.03 0.08 0.19 -0.01 -0.02 3 1 -0.42 0.12 0.04 0.11 0.16 -0.10 -0.11 -0.18 0.08 4 6 0.08 0.00 -0.02 0.27 -0.33 0.07 -0.38 0.28 -0.05 5 1 -0.09 0.06 0.00 -0.23 -0.06 0.10 -0.01 0.20 -0.09 6 6 -0.08 0.00 0.02 0.27 0.33 0.07 0.37 0.28 0.05 7 6 -0.03 -0.06 -0.02 -0.24 -0.30 -0.07 -0.24 -0.29 -0.07 8 1 0.09 0.06 0.00 -0.23 0.06 0.10 0.01 0.20 0.09 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 0.11 -0.18 -0.08 19 20 21 A A A Frequencies -- 2721.5552 2723.5950 2746.5273 Red. masses -- 1.0803 1.0833 1.0829 Frc consts -- 4.7143 4.7344 4.8129 IR Inten -- 34.2633 0.0474 73.7237 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 0.02 0.04 0.03 -0.02 -0.03 -0.02 0.01 2 1 0.38 -0.02 -0.07 -0.42 0.02 0.08 0.29 -0.01 -0.05 3 1 0.11 0.38 -0.18 -0.11 -0.39 0.18 0.05 0.21 -0.10 4 6 0.01 0.02 -0.01 0.00 -0.02 0.01 -0.02 -0.04 0.02 5 1 -0.13 -0.33 0.16 0.12 0.29 -0.14 0.19 0.50 -0.24 6 6 0.01 -0.02 -0.01 0.00 -0.02 -0.01 -0.02 0.04 0.02 7 6 -0.04 0.03 0.02 -0.04 0.03 0.02 -0.03 0.02 0.01 8 1 -0.13 0.33 0.16 -0.12 0.29 0.14 0.19 -0.50 -0.24 9 1 0.39 0.02 -0.07 0.42 0.02 -0.08 0.30 0.01 -0.05 10 1 0.11 -0.38 -0.18 0.11 -0.39 -0.18 0.05 -0.21 -0.10 22 23 24 A A A Frequencies -- 2752.5856 2784.5578 2790.5917 Red. masses -- 1.0854 1.0550 1.0544 Frc consts -- 4.8452 4.8195 4.8380 IR Inten -- 128.3853 140.9866 74.6926 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 -0.01 -0.03 0.04 -0.01 0.03 -0.03 0.01 2 1 -0.24 0.01 0.05 0.49 0.01 -0.10 -0.49 -0.01 0.10 3 1 -0.05 -0.20 0.09 -0.15 -0.42 0.21 0.15 0.43 -0.21 4 6 0.01 0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.20 -0.53 0.26 -0.01 -0.04 0.02 0.00 0.02 -0.01 6 6 -0.01 0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.03 0.02 0.01 -0.03 -0.04 -0.01 -0.03 -0.04 -0.01 8 1 0.20 -0.52 -0.25 -0.01 0.04 0.02 0.00 0.02 0.01 9 1 0.24 0.01 -0.04 0.49 -0.01 -0.10 0.49 -0.01 -0.10 10 1 0.05 -0.20 -0.09 -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 1 and mass 1.00783 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 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 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 -- 83.87975 322.61698 390.87623 X 0.99998 0.00000 -0.00661 Y 0.00000 1.00000 0.00000 Z 0.00661 0.00000 0.99998 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.03260 0.26847 0.22159 Rotational constants (GHZ): 21.51582 5.59407 4.61717 Zero-point vibrational energy 206184.7 (Joules/Mol) 49.27932 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 112.33 405.73 620.58 865.76 971.46 (Kelvin) 1317.06 1345.78 1399.90 1494.45 1503.76 1506.20 1635.72 1811.94 1850.21 1911.62 1943.09 2558.68 2574.59 3915.71 3918.64 3951.64 3960.35 4006.35 4015.03 Zero-point correction= 0.078532 (Hartree/Particle) Thermal correction to Energy= 0.083448 Thermal correction to Enthalpy= 0.084392 Thermal correction to Gibbs Free Energy= 0.051315 Sum of electronic and zero-point Energies= 0.124984 Sum of electronic and thermal Energies= 0.129900 Sum of electronic and thermal Enthalpies= 0.130844 Sum of electronic and thermal Free Energies= 0.097767 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 52.364 16.168 69.617 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 23.874 Vibrational 50.587 10.206 7.859 Vibration 1 0.599 1.964 3.939 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 0.249293D-23 -23.603291 -54.348586 Total V=0 0.330111D+13 12.518659 28.825279 Vib (Bot) 0.433570D-35 -35.362941 -81.426181 Vib (Bot) 1 0.263870D+01 0.421390 0.970287 Vib (Bot) 2 0.681071D+00 -0.166807 -0.384088 Vib (Bot) 3 0.403542D+00 -0.394111 -0.907474 Vib (Bot) 4 0.247704D+00 -0.606067 -1.395520 Vib (V=0) 0.574129D+01 0.759009 1.747683 Vib (V=0) 1 0.318566D+01 0.503199 1.158658 Vib (V=0) 2 0.134490D+01 0.128690 0.296321 Vib (V=0) 3 0.114253D+01 0.057868 0.133246 Vib (V=0) 4 0.105799D+01 0.024483 0.056375 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.368161D+05 4.566038 10.513692 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016018 0.000005842 0.000000454 2 1 -0.000003673 -0.000002574 -0.000001626 3 1 -0.000006735 0.000003804 0.000002615 4 6 -0.000004173 -0.000004906 0.000000182 5 1 -0.000002879 -0.000002618 -0.000002553 6 6 0.000021887 -0.000003360 0.000000191 7 6 -0.000011071 0.000013251 -0.000000831 8 1 -0.000006908 -0.000008093 0.000004431 9 1 -0.000000918 -0.000000286 -0.000003569 10 1 -0.000001547 -0.000001060 0.000000705 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021887 RMS 0.000006790 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000018136 RMS 0.000004768 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 --- 0.04660 0.04743 0.08558 0.08610 0.10478 Eigenvalues --- 0.10541 0.10952 0.11244 0.13354 0.14011 Eigenvalues --- 0.26893 0.26927 0.27509 0.27646 0.28096 Eigenvalues --- 0.28164 0.42687 0.77714 0.78877 Angle between quadratic step and forces= 81.14 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00032187 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04111 0.00000 0.00000 0.00002 0.00002 2.04113 R2 2.04308 -0.00001 0.00000 -0.00003 -0.00003 2.04305 R3 2.51983 -0.00001 0.00000 -0.00001 -0.00001 2.51982 R4 2.06693 0.00000 0.00000 -0.00001 -0.00001 2.06692 R5 2.77937 0.00000 0.00000 0.00001 0.00001 2.77938 R6 2.51984 -0.00002 0.00000 -0.00002 -0.00002 2.51982 R7 2.06696 -0.00001 0.00000 -0.00004 -0.00004 2.06692 R8 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R9 2.04304 0.00000 0.00000 0.00001 0.00001 2.04305 A1 1.97715 -0.00001 0.00000 -0.00007 -0.00007 1.97708 A2 2.15125 0.00000 0.00000 0.00001 0.00001 2.15126 A3 2.15476 0.00000 0.00000 0.00007 0.00007 2.15483 A4 2.12018 0.00000 0.00000 -0.00005 -0.00005 2.12013 A5 2.16679 0.00000 0.00000 0.00001 0.00001 2.16680 A6 1.99614 0.00000 0.00000 0.00004 0.00004 1.99617 A7 2.16680 0.00000 0.00000 0.00000 0.00000 2.16680 A8 1.99620 0.00000 0.00000 -0.00003 -0.00003 1.99617 A9 2.12010 0.00000 0.00000 0.00003 0.00003 2.12013 A10 2.15127 0.00000 0.00000 -0.00001 -0.00001 2.15126 A11 2.15483 0.00000 0.00000 0.00000 0.00000 2.15483 A12 1.97707 0.00000 0.00000 0.00001 0.00001 1.97708 D1 -0.00173 0.00000 0.00000 -0.00001 -0.00001 -0.00174 D2 -3.12899 0.00000 0.00000 0.00006 0.00006 -3.12893 D3 3.13207 0.00000 0.00000 -0.00003 -0.00003 3.13203 D4 0.00481 0.00000 0.00000 0.00003 0.00003 0.00484 D5 -0.77859 0.00000 0.00000 0.00061 0.00061 -0.77798 D6 2.37656 0.00000 0.00000 0.00053 0.00053 2.37710 D7 2.37643 0.00000 0.00000 0.00067 0.00067 2.37710 D8 -0.75161 0.00000 0.00000 0.00060 0.00060 -0.75101 D9 -3.12877 0.00000 0.00000 -0.00016 -0.00016 -3.12893 D10 0.00494 0.00000 0.00000 -0.00010 -0.00010 0.00484 D11 -0.00166 0.00000 0.00000 -0.00008 -0.00008 -0.00174 D12 3.13206 0.00000 0.00000 -0.00003 -0.00003 3.13203 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000829 0.001800 YES RMS Displacement 0.000322 0.001200 YES Predicted change in Energy=-2.606396D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0801 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0812 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3334 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0938 -DE/DX = 0.0 ! ! R5 R(4,6) 1.4708 -DE/DX = 0.0 ! ! R6 R(6,7) 1.3334 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0938 -DE/DX = 0.0 ! ! R8 R(7,9) 1.0801 -DE/DX = 0.0 ! ! R9 R(7,10) 1.0811 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.2823 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.2576 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.4587 -DE/DX = 0.0 ! ! A4 A(1,4,5) 121.4775 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.1477 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.3701 -DE/DX = 0.0 ! ! A7 A(4,6,7) 124.1484 -DE/DX = 0.0 ! ! A8 A(4,6,8) 114.374 -DE/DX = 0.0 ! ! A9 A(7,6,8) 121.4729 -DE/DX = 0.0 ! ! A10 A(6,7,9) 123.2584 -DE/DX = 0.0 ! ! A11 A(6,7,10) 123.4625 -DE/DX = 0.0 ! ! A12 A(9,7,10) 113.2777 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -0.099 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -179.2777 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 179.4542 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 0.2756 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -44.6097 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 136.167 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) 136.1593 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) -43.064 -DE/DX = 0.0 ! ! D9 D(4,6,7,9) -179.2656 -DE/DX = 0.0 ! ! D10 D(4,6,7,10) 0.2833 -DE/DX = 0.0 ! ! D11 D(8,6,7,9) -0.0951 -DE/DX = 0.0 ! ! D12 D(8,6,7,10) 179.4538 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-278|Freq|RPM6|ZDO|C4H6|CMC314|17-Oct-2016|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,-0.18575851,1.25386995,0.|H,-1.24310751,1.273685 95,0.219667|H,0.13939549,0.32739395,-0.452553|C,0.63327949,2.27484195, 0.254639|H,0.26753349,3.20161195,0.705932|C,2.07214249,2.27483095,-0.0 50105|C,2.89118649,1.25386395,0.204563|H,2.43799649,3.20161895,-0.5013 17|H,3.94857949,1.27373195,-0.014932|H,2.56608549,0.32734595,0.657025| |Version=EM64W-G09RevD.01|State=1-A|HF=0.0464522|RMSD=6.665e-010|RMSF= 6.790e-006|ZeroPoint=0.0785316|Thermal=0.0834481|Dipole=0.0000361,0.05 6206,0.0000464|DipoleDeriv=-0.5077136,0.0113902,0.0049942,-0.0562031,- 0.3631547,0.0013269,-0.0149803,-0.0097884,-0.4114768,0.2951222,0.03765 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AND HE USED TO SAY BEFORE HE DIED, HAVING SPENT HIS WHOLE LIFE IN VAINLY SEARCHING AFTER THE PHILOSOPHER'S STONE, THAT IF HE HAD A MORTAL ENEMY HE DID NOT DARE TO ENCOUNTER OPENLY, HE WOULD ADVISE HIM ABOVE ALL THINGS TO GIVE HIMSELF UP TO THE STUDY AND PRACTICE OF ALCHEMY. -- NICOLAS LEMERY, M.D. "A COURSE OF CHYMISTRY", WALTER KETTILBY, LONDON, 1686 Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 17 15:58:43 2016.