Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8212. 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 19-Dec-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\Exercise 1\KSG115_BUTADIENE 3.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine gfprint pop=f ull ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.53828 -0.47788 0.10222 H -1.213 -1.40449 0.55438 H -2.5957 -0.45827 -0.11719 C -0.71948 0.54332 -0.15224 H -1.08542 1.47019 -0.60307 C 0.71946 0.54329 0.15223 H 1.08542 1.47014 0.60313 C 1.53829 -0.47787 -0.10222 H 2.59572 -0.45819 0.11716 H 1.213 -1.40449 -0.55438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0811 estimate D2E/DX2 ! ! R2 R(1,3) 1.0801 estimate D2E/DX2 ! ! R3 R(1,4) 1.3334 estimate D2E/DX2 ! ! R4 R(4,5) 1.0937 estimate D2E/DX2 ! ! R5 R(4,6) 1.4708 estimate D2E/DX2 ! ! R6 R(6,7) 1.0938 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) 1.0812 estimate D2E/DX2 ! ! A1 A(2,1,3) 113.2698 estimate D2E/DX2 ! ! A2 A(2,1,4) 123.466 estimate D2E/DX2 ! ! A3 A(3,1,4) 123.2629 estimate D2E/DX2 ! ! A4 A(1,4,5) 121.4807 estimate D2E/DX2 ! ! A5 A(1,4,6) 124.141 estimate D2E/DX2 ! ! A6 A(5,4,6) 114.3737 estimate D2E/DX2 ! ! A7 A(4,6,7) 114.3721 estimate D2E/DX2 ! ! A8 A(4,6,8) 124.146 estimate D2E/DX2 ! ! A9 A(7,6,8) 121.4774 estimate D2E/DX2 ! ! A10 A(6,8,9) 123.2625 estimate D2E/DX2 ! ! A11 A(6,8,10) 123.4633 estimate D2E/DX2 ! ! A12 A(9,8,10) 113.2729 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -179.4512 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -0.2735 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.1025 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 179.2802 estimate D2E/DX2 ! ! D5 D(1,4,6,7) -136.2035 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 44.5644 estimate D2E/DX2 ! ! D7 D(5,4,6,7) 43.0266 estimate D2E/DX2 ! ! D8 D(5,4,6,8) -136.2055 estimate D2E/DX2 ! ! D9 D(4,6,8,9) 179.2757 estimate D2E/DX2 ! ! D10 D(4,6,8,10) -0.2758 estimate D2E/DX2 ! ! D11 D(7,6,8,9) 0.0959 estimate D2E/DX2 ! ! D12 D(7,6,8,10) -179.4556 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 -1.538279 -0.477883 0.102223 2 1 0 -1.212997 -1.404494 0.554378 3 1 0 -2.595701 -0.458274 -0.117188 4 6 0 -0.719476 0.543322 -0.152238 5 1 0 -1.085421 1.470189 -0.603073 6 6 0 0.719459 0.543286 0.152229 7 1 0 1.085416 1.470139 0.603134 8 6 0 1.538293 -0.477870 -0.102220 9 1 0 2.595715 -0.458194 0.117163 10 1 0 1.213000 -1.404492 -0.554377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081139 0.000000 3 H 1.080124 1.805049 0.000000 4 C 1.333435 2.129990 2.127121 0.000000 5 H 2.120733 3.101576 2.497198 1.093732 0.000000 6 C 2.478441 2.773077 3.473614 1.470794 2.164999 7 H 3.305976 3.680842 4.217613 2.164997 2.483439 8 C 3.083357 2.976466 4.134068 2.478479 3.306004 9 H 4.134068 3.948788 5.196703 3.473630 4.217602 10 H 2.976452 2.667358 3.948755 2.773114 3.680883 6 7 8 9 10 6 C 0.000000 7 H 1.093753 0.000000 8 C 1.333414 2.120698 0.000000 9 H 2.127094 2.497126 1.080119 0.000000 10 H 2.129956 3.101550 1.081152 1.805089 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 -1.538279 -0.477883 0.102223 2 1 0 -1.212997 -1.404494 0.554378 3 1 0 -2.595701 -0.458274 -0.117188 4 6 0 -0.719476 0.543322 -0.152238 5 1 0 -1.085421 1.470189 -0.603073 6 6 0 0.719459 0.543286 0.152229 7 1 0 1.085416 1.470139 0.603134 8 6 0 1.538293 -0.477870 -0.102220 9 1 0 2.595715 -0.458195 0.117163 10 1 0 1.213000 -1.404492 -0.554377 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5116196 5.5952057 4.6174502 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.906925809184 -0.903067726761 0.193173411491 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 -2.292232225714 -2.654108858177 1.047622531106 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 -4.905163789459 -0.866011730419 -0.221453289051 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 -1.359612038011 1.026729772642 -0.287688190009 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 -2.051147555135 2.778254687662 -1.139642871129 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 1.359581035001 1.026661257239 0.287671056492 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 2.051139853983 2.778159469268 1.139758018441 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 2.906952698925 -0.903044197855 -0.193167868294 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 4.905190692448 -0.865862303066 0.221405919916 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 2.292237703489 -2.654105896861 -1.047620767362 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 70.6110059514 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) = 0.464522497618E-01 A.U. after 12 cycles NFock= 11 Conv=0.49D-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 -0.94200 -0.80282 -0.68313 -0.61422 Alpha occ. eigenvalues -- -0.54482 -0.53670 -0.47184 -0.43498 -0.41334 Alpha occ. eigenvalues -- -0.35900 Alpha virt. eigenvalues -- 0.01944 0.06360 0.15998 0.19575 0.21084 Alpha virt. eigenvalues -- 0.21447 0.21753 0.23287 0.23334 0.23590 Alpha virt. eigenvalues -- 0.24263 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03431 -0.94200 -0.80282 -0.68313 -0.61422 1 1 C 1S 0.36780 0.47758 0.37313 0.22774 0.04134 2 1PX 0.11685 0.02855 -0.10601 -0.12948 -0.34819 3 1PY 0.10338 0.09707 -0.13108 -0.29625 0.14081 4 1PZ -0.02203 -0.02764 0.01883 0.11761 -0.09459 5 2 H 1S 0.14536 0.17416 0.22758 0.26515 -0.14749 6 3 H 1S 0.12214 0.21094 0.22887 0.17466 0.25331 7 4 C 1S 0.50838 0.32408 -0.28405 -0.30964 -0.00226 8 1PX 0.05422 -0.22628 -0.23240 0.14600 -0.29117 9 1PY -0.08925 -0.10314 -0.23134 -0.13395 0.30507 10 1PZ 0.03970 0.01370 0.01214 0.12952 -0.11787 11 5 H 1S 0.18135 0.13801 -0.19875 -0.27755 0.26569 12 6 C 1S 0.50840 -0.32404 -0.28403 0.30966 -0.00226 13 1PX -0.05421 -0.22631 0.23240 0.14596 0.29118 14 1PY -0.08926 0.10314 -0.23133 0.13395 0.30507 15 1PZ -0.03970 0.01369 -0.01214 0.12953 0.11789 16 7 H 1S 0.18136 -0.13799 -0.19874 0.27755 0.26569 17 8 C 1S 0.36782 -0.47758 0.37310 -0.22777 0.04133 18 1PX -0.11686 0.02855 0.10600 -0.12951 0.34820 19 1PY 0.10339 -0.09707 -0.13106 0.29624 0.14086 20 1PZ 0.02203 -0.02764 -0.01883 0.11761 0.09461 21 9 H 1S 0.12215 -0.21094 0.22885 -0.17469 0.25331 22 10 H 1S 0.14537 -0.17415 0.22755 -0.26516 -0.14753 6 7 8 9 10 O O O O O Eigenvalues -- -0.54482 -0.53670 -0.47184 -0.43498 -0.41334 1 1 C 1S -0.01893 0.01256 -0.01538 -0.00804 -0.04585 2 1PX 0.15631 0.44839 0.19231 -0.31085 -0.14297 3 1PY 0.40276 0.07152 -0.38439 0.11567 0.06709 4 1PZ -0.16565 0.15121 0.08613 -0.12743 0.42735 5 2 H 1S -0.27102 0.09246 0.31056 -0.21707 0.04645 6 3 H 1S -0.09519 -0.32544 -0.17143 0.27259 0.01844 7 4 C 1S 0.00865 0.05356 0.08177 0.05076 0.02545 8 1PX -0.31055 -0.04399 0.06029 0.40076 -0.08543 9 1PY -0.30630 -0.24140 0.20671 -0.14850 0.32670 10 1PZ 0.00018 0.24782 -0.24998 0.11103 0.38981 11 5 H 1S -0.11288 -0.17843 0.25736 -0.23392 0.14535 12 6 C 1S 0.00865 -0.05357 -0.08177 0.05077 -0.02543 13 1PX 0.31053 -0.04404 0.06034 -0.40071 -0.08565 14 1PY -0.30626 0.24139 -0.20673 -0.14836 -0.32681 15 1PZ -0.00016 0.24782 -0.24999 -0.11128 0.38977 16 7 H 1S -0.11285 0.17842 -0.25736 -0.23389 -0.14547 17 8 C 1S -0.01894 -0.01255 0.01538 -0.00805 0.04584 18 1PX -0.15632 0.44841 0.19223 0.31092 -0.14281 19 1PY 0.40272 -0.07152 0.38442 0.11575 -0.06705 20 1PZ 0.16564 0.15121 0.08611 0.12721 0.42744 21 9 H 1S -0.09520 0.32546 0.17138 0.27260 -0.01831 22 10 H 1S -0.27101 -0.09246 -0.31056 -0.21707 -0.04656 11 12 13 14 15 O V V V V Eigenvalues -- -0.35900 0.01944 0.06360 0.15998 0.19575 1 1 C 1S 0.02270 0.02398 -0.03302 -0.00367 -0.08192 2 1PX -0.07059 -0.07674 -0.10636 0.13605 -0.01752 3 1PY 0.23475 0.23119 0.13206 -0.00089 -0.29747 4 1PZ 0.49377 0.48058 0.40993 0.03069 0.09043 5 2 H 1S -0.00856 0.00158 -0.00259 -0.09534 -0.25143 6 3 H 1S -0.01038 -0.00735 0.01032 0.21662 0.08785 7 4 C 1S -0.00547 -0.00903 0.00688 0.27187 -0.03597 8 1PX -0.07224 0.08606 0.09144 0.57615 -0.04520 9 1PY 0.11065 -0.16869 -0.21613 -0.02100 -0.35054 10 1PZ 0.41748 -0.41348 -0.49319 0.12131 0.20119 11 5 H 1S -0.06054 -0.04695 0.06008 0.05916 0.39819 12 6 C 1S -0.00547 0.00903 0.00688 -0.27189 -0.03604 13 1PX 0.07224 0.08606 -0.09147 0.57613 0.04525 14 1PY 0.11064 0.16869 -0.21617 0.02101 -0.35063 15 1PZ -0.41744 -0.41343 0.49321 0.12135 -0.20123 16 7 H 1S -0.06054 0.04695 0.06009 -0.05918 0.39833 17 8 C 1S 0.02269 -0.02398 -0.03302 0.00370 -0.08189 18 1PX 0.07056 -0.07671 0.10635 0.13603 0.01755 19 1PY 0.23473 -0.23118 0.13208 0.00093 -0.29753 20 1PZ -0.49374 0.48055 -0.40997 0.03068 -0.09044 21 9 H 1S -0.01038 0.00734 0.01033 -0.21663 0.08781 22 10 H 1S -0.00856 -0.00157 -0.00259 0.09534 -0.25151 16 17 18 19 20 V V V V V Eigenvalues -- 0.21084 0.21447 0.21753 0.23287 0.23334 1 1 C 1S 0.07948 -0.19059 -0.09228 -0.17821 0.40703 2 1PX 0.07990 -0.22683 -0.44238 0.37090 -0.11855 3 1PY -0.18259 -0.36104 -0.12652 -0.07869 0.09155 4 1PZ 0.10782 0.11592 -0.04480 0.10398 -0.05622 5 2 H 1S -0.30259 -0.13343 0.13432 -0.08305 -0.15161 6 3 H 1S 0.04520 -0.02374 -0.34979 0.46046 -0.39187 7 4 C 1S -0.24519 0.39104 0.26610 -0.04237 -0.23190 8 1PX -0.04807 -0.15191 -0.17584 -0.22281 0.20450 9 1PY -0.29874 -0.22532 -0.14656 0.12031 0.03945 10 1PZ 0.07867 0.03273 0.04459 -0.08826 0.00843 11 5 H 1S 0.43703 -0.15062 -0.10852 -0.14986 0.18311 12 6 C 1S 0.24517 -0.39068 0.26658 0.04333 -0.23179 13 1PX -0.04805 -0.15165 0.17606 -0.22198 -0.20544 14 1PY 0.29864 0.22511 -0.14677 -0.12042 0.03901 15 1PZ 0.07863 0.03266 -0.04459 -0.08821 -0.00878 16 7 H 1S -0.43693 0.15048 -0.10876 0.14907 0.18373 17 8 C 1S -0.07953 0.19037 -0.09247 0.17662 0.40773 18 1PX 0.07987 -0.22633 0.44265 0.37044 0.11998 19 1PY 0.18250 0.36086 -0.12696 0.07833 0.09199 20 1PZ 0.10778 0.11597 0.04465 0.10374 0.05667 21 9 H 1S -0.04512 0.02341 -0.34984 -0.45892 -0.39366 22 10 H 1S 0.30251 0.13364 0.13412 0.08364 -0.15118 21 22 V V Eigenvalues -- 0.23590 0.24263 1 1 C 1S -0.20129 -0.37802 2 1PX -0.07833 -0.06675 3 1PY 0.30191 0.14915 4 1PZ -0.14608 -0.06874 5 2 H 1S 0.42473 0.40852 6 3 H 1S 0.02449 0.16874 7 4 C 1S -0.17929 -0.01351 8 1PX 0.11245 -0.02083 9 1PY -0.15703 -0.28345 10 1PZ 0.10933 0.08056 11 5 H 1S 0.27964 0.20758 12 6 C 1S -0.17927 0.01333 13 1PX -0.11244 -0.02095 14 1PY -0.15722 0.28337 15 1PZ -0.10940 0.08051 16 7 H 1S 0.27977 -0.20737 17 8 C 1S -0.20151 0.37796 18 1PX 0.07841 -0.06675 19 1PY 0.30199 -0.14894 20 1PZ 0.14613 -0.06865 21 9 H 1S 0.02454 -0.16872 22 10 H 1S 0.42498 -0.40830 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11920 2 1PX -0.03932 1.09647 3 1PY -0.05133 -0.04587 1.06592 4 1PZ 0.00989 0.02897 -0.02952 1.04955 5 2 H 1S 0.55356 0.27023 -0.68628 0.34063 0.84622 6 3 H 1S 0.55678 -0.79039 0.04327 -0.17564 -0.00046 7 4 C 1S 0.32542 0.32342 0.38968 -0.09259 0.00428 8 1PX -0.30035 -0.11389 -0.39576 -0.05573 0.01144 9 1PY -0.39597 -0.40491 -0.19130 0.40212 0.01452 10 1PZ 0.09592 -0.05724 0.39952 0.79969 -0.00338 11 5 H 1S -0.00799 -0.00465 -0.02167 0.01317 0.08890 12 6 C 1S -0.00453 -0.01839 0.00050 -0.01514 -0.01916 13 1PX 0.01081 0.02878 0.00663 -0.00265 0.02848 14 1PY 0.00785 -0.00177 -0.01070 -0.03008 0.00012 15 1PZ 0.00458 0.02115 0.01217 -0.01011 0.00393 16 7 H 1S 0.03270 0.04103 0.00362 -0.07033 0.00639 17 8 C 1S -0.01061 -0.01277 0.01819 0.03163 0.00229 18 1PX 0.01277 0.00768 0.00472 0.00012 -0.00958 19 1PY 0.01819 -0.00472 0.04766 0.09508 -0.00111 20 1PZ -0.03163 0.00012 -0.09508 -0.13937 0.00728 21 9 H 1S 0.00387 0.00206 -0.00700 -0.01000 -0.00279 22 10 H 1S 0.00229 0.00958 -0.00111 -0.00728 0.01504 6 7 8 9 10 6 3 H 1S 0.85116 7 4 C 1S -0.01424 1.10586 8 1PX -0.00118 -0.01170 0.97876 9 1PY 0.00992 0.05838 -0.02667 1.03797 10 1PZ -0.00283 -0.02511 0.00894 -0.03114 0.99011 11 5 H 1S -0.02232 0.56277 -0.27291 0.68032 -0.32750 12 6 C 1S 0.05261 0.26146 0.46085 -0.02298 0.10656 13 1PX -0.07809 -0.46084 -0.63712 0.02240 -0.18302 14 1PY -0.00600 -0.02296 -0.02238 0.09255 -0.01956 15 1PZ -0.01769 -0.10656 -0.18302 0.01956 0.18112 16 7 H 1S -0.01135 -0.02063 -0.02969 0.01341 0.01622 17 8 C 1S 0.00387 -0.00453 -0.01082 0.00786 -0.00458 18 1PX -0.00206 0.01839 0.02878 0.00177 0.02115 19 1PY -0.00700 0.00050 -0.00663 -0.01070 -0.01218 20 1PZ 0.01000 0.01514 -0.00264 0.03008 -0.01011 21 9 H 1S 0.00861 0.05261 0.07810 -0.00600 0.01769 22 10 H 1S -0.00279 -0.01915 -0.02848 0.00013 -0.00393 11 12 13 14 15 11 5 H 1S 0.85877 12 6 C 1S -0.02064 1.10585 13 1PX 0.02969 0.01170 0.97877 14 1PY 0.01341 0.05838 0.02667 1.03798 15 1PZ -0.01622 0.02511 0.00894 0.03114 0.99012 16 7 H 1S -0.00239 0.56275 0.27291 0.68032 0.32753 17 8 C 1S 0.03270 0.32543 0.30036 -0.39596 -0.09592 18 1PX -0.04103 -0.32344 -0.11391 0.40492 -0.05722 19 1PY 0.00362 0.38967 0.39576 -0.19126 -0.39952 20 1PZ 0.07032 0.09259 -0.05574 -0.40214 0.79968 21 9 H 1S -0.01135 -0.01424 0.00119 0.00992 0.00282 22 10 H 1S 0.00639 0.00428 -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 0.03932 1.09646 19 1PY -0.02167 -0.05134 0.04587 1.06592 20 1PZ -0.01317 -0.00989 0.02896 0.02952 1.04955 21 9 H 1S -0.02232 0.55679 0.79038 0.04330 0.17563 22 10 H 1S 0.08891 0.55355 -0.27021 -0.68629 -0.34063 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 1.11920 2 1PX 0.00000 1.09647 3 1PY 0.00000 0.00000 1.06592 4 1PZ 0.00000 0.00000 0.00000 1.04955 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.84622 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 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 H 1S 0.85116 7 4 C 1S 0.00000 1.10586 8 1PX 0.00000 0.00000 0.97876 9 1PY 0.00000 0.00000 0.00000 1.03797 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.99011 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 0.85877 12 6 C 1S 0.00000 1.10585 13 1PX 0.00000 0.00000 0.97877 14 1PY 0.00000 0.00000 0.00000 1.03798 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.99012 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 1.09646 19 1PY 0.00000 0.00000 0.00000 1.06592 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.04955 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 1.09647 3 1PY 1.06592 4 1PZ 1.04955 5 2 H 1S 0.84622 6 3 H 1S 0.85116 7 4 C 1S 1.10586 8 1PX 0.97876 9 1PY 1.03797 10 1PZ 0.99011 11 5 H 1S 0.85877 12 6 C 1S 1.10585 13 1PX 0.97877 14 1PY 1.03798 15 1PZ 0.99012 16 7 H 1S 0.85877 17 8 C 1S 1.11920 18 1PX 1.09646 19 1PY 1.06592 20 1PZ 1.04955 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 4.331131 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.846223 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.851165 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.112704 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.858772 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.112716 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 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 H 0.858774 0.000000 0.000000 0.000000 8 C 0.000000 4.331131 0.000000 0.000000 9 H 0.000000 0.000000 0.851162 0.000000 10 H 0.000000 0.000000 0.000000 0.846222 Mulliken charges: 1 1 C -0.331131 2 H 0.153777 3 H 0.148835 4 C -0.112704 5 H 0.141228 6 C -0.112716 7 H 0.141226 8 C -0.331131 9 H 0.148838 10 H 0.153778 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.028519 4 C 0.028524 6 C 0.028509 8 C -0.028514 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1424 Z= 0.0000 Tot= 0.1424 N-N= 7.061100595139D+01 E-N=-1.143424245153D+02 KE=-1.311232786566D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034314 -1.013623 2 O -0.941998 -0.919929 3 O -0.802825 -0.789249 4 O -0.683128 -0.673585 5 O -0.614225 -0.577710 6 O -0.544824 -0.475393 7 O -0.536704 -0.498288 8 O -0.471842 -0.460860 9 O -0.434982 -0.423346 10 O -0.413337 -0.383754 11 O -0.358999 -0.340428 12 V 0.019437 -0.241452 13 V 0.063599 -0.213468 14 V 0.159977 -0.164503 15 V 0.195748 -0.190147 16 V 0.210843 -0.215671 17 V 0.214469 -0.145242 18 V 0.217529 -0.160806 19 V 0.232868 -0.178392 20 V 0.233337 -0.205556 21 V 0.235898 -0.192301 22 V 0.242627 -0.195008 Total kinetic energy from orbitals=-1.311232786566D+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 -0.000013405 0.000000954 -0.000004412 2 1 0.000007939 0.000003381 0.000000064 3 1 0.000003074 0.000010174 -0.000000829 4 6 0.000006058 -0.000028144 0.000009012 5 1 -0.000009081 0.000008846 -0.000005118 6 6 -0.000013727 0.000010692 0.000005821 7 1 0.000005428 0.000005744 0.000000257 8 6 0.000016489 -0.000023797 -0.000008532 9 1 -0.000001391 0.000005991 0.000002541 10 1 -0.000001384 0.000006158 0.000001196 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028144 RMS 0.000009799 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018256 RMS 0.000007141 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 --- 0.02970 0.02970 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.34382 0.34385 0.35645 0.35855 0.35857 Eigenvalues --- 0.35979 0.35980 0.58702 0.58707 RFO step: Lambda= 0.00000000D+00 EMin= 1.15229088D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00010995 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04306 0.00000 0.00000 0.00000 0.00000 2.04305 R2 2.04114 0.00000 0.00000 -0.00001 -0.00001 2.04113 R3 2.51983 -0.00001 0.00000 -0.00002 -0.00002 2.51981 R4 2.06685 0.00001 0.00000 0.00004 0.00004 2.06689 R5 2.77940 0.00001 0.00000 0.00002 0.00002 2.77941 R6 2.06689 0.00001 0.00000 0.00002 0.00002 2.06691 R7 2.51979 0.00002 0.00000 0.00003 0.00003 2.51982 R8 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R9 2.04308 -0.00001 0.00000 -0.00001 -0.00001 2.04307 A1 1.97693 0.00001 0.00000 0.00008 0.00008 1.97701 A2 2.15489 0.00000 0.00000 -0.00003 -0.00003 2.15486 A3 2.15134 -0.00001 0.00000 -0.00005 -0.00005 2.15129 A4 2.12024 -0.00001 0.00000 -0.00007 -0.00007 2.12017 A5 2.16667 0.00002 0.00000 0.00008 0.00008 2.16675 A6 1.99620 0.00000 0.00000 -0.00001 -0.00001 1.99619 A7 1.99617 0.00000 0.00000 0.00000 0.00000 1.99617 A8 2.16676 0.00001 0.00000 0.00003 0.00003 2.16679 A9 2.12018 -0.00001 0.00000 -0.00003 -0.00003 2.12015 A10 2.15134 -0.00001 0.00000 -0.00004 -0.00004 2.15129 A11 2.15484 0.00000 0.00000 0.00000 0.00000 2.15484 A12 1.97698 0.00001 0.00000 0.00004 0.00004 1.97703 D1 -3.13201 0.00000 0.00000 0.00004 0.00004 -3.13197 D2 -0.00477 0.00000 0.00000 -0.00005 -0.00005 -0.00482 D3 0.00179 0.00000 0.00000 -0.00003 -0.00003 0.00176 D4 3.12903 0.00000 0.00000 -0.00012 -0.00012 3.12891 D5 -2.37720 0.00000 0.00000 0.00002 0.00002 -2.37718 D6 0.77780 0.00000 0.00000 0.00014 0.00014 0.77793 D7 0.75096 0.00000 0.00000 -0.00006 -0.00006 0.75090 D8 -2.37723 0.00000 0.00000 0.00005 0.00005 -2.37718 D9 3.12895 0.00000 0.00000 -0.00005 -0.00005 3.12890 D10 -0.00481 0.00000 0.00000 -0.00003 -0.00003 -0.00485 D11 0.00167 0.00000 0.00000 0.00007 0.00007 0.00174 D12 -3.13209 0.00000 0.00000 0.00009 0.00009 -3.13200 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000274 0.001800 YES RMS Displacement 0.000110 0.001200 YES Predicted change in Energy=-3.909910D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0811 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0801 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3334 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0937 -DE/DX = 0.0 ! ! R5 R(4,6) 1.4708 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0938 -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) 1.0812 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.2698 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.466 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.2629 -DE/DX = 0.0 ! ! A4 A(1,4,5) 121.4807 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.141 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.3737 -DE/DX = 0.0 ! ! A7 A(4,6,7) 114.3721 -DE/DX = 0.0 ! ! A8 A(4,6,8) 124.146 -DE/DX = 0.0 ! ! A9 A(7,6,8) 121.4774 -DE/DX = 0.0 ! ! A10 A(6,8,9) 123.2625 -DE/DX = 0.0 ! ! A11 A(6,8,10) 123.4633 -DE/DX = 0.0 ! ! A12 A(9,8,10) 113.2729 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.4512 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -0.2735 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.1025 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 179.2802 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -136.2035 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 44.5644 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) 43.0266 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) -136.2055 -DE/DX = 0.0 ! ! D9 D(4,6,8,9) 179.2757 -DE/DX = 0.0 ! ! D10 D(4,6,8,10) -0.2758 -DE/DX = 0.0 ! ! D11 D(7,6,8,9) 0.0959 -DE/DX = 0.0 ! ! D12 D(7,6,8,10) -179.4556 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.538279 -0.477883 0.102223 2 1 0 -1.212997 -1.404494 0.554378 3 1 0 -2.595701 -0.458274 -0.117188 4 6 0 -0.719476 0.543322 -0.152238 5 1 0 -1.085421 1.470189 -0.603073 6 6 0 0.719459 0.543286 0.152229 7 1 0 1.085416 1.470139 0.603134 8 6 0 1.538293 -0.477870 -0.102220 9 1 0 2.595715 -0.458194 0.117163 10 1 0 1.213000 -1.404492 -0.554377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081139 0.000000 3 H 1.080124 1.805049 0.000000 4 C 1.333435 2.129990 2.127121 0.000000 5 H 2.120733 3.101576 2.497198 1.093732 0.000000 6 C 2.478441 2.773077 3.473614 1.470794 2.164999 7 H 3.305976 3.680842 4.217613 2.164997 2.483439 8 C 3.083357 2.976466 4.134068 2.478479 3.306004 9 H 4.134068 3.948788 5.196703 3.473630 4.217602 10 H 2.976452 2.667358 3.948755 2.773114 3.680883 6 7 8 9 10 6 C 0.000000 7 H 1.093753 0.000000 8 C 1.333414 2.120698 0.000000 9 H 2.127094 2.497126 1.080119 0.000000 10 H 2.129956 3.101550 1.081152 1.805089 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 -1.538279 -0.477883 0.102223 2 1 0 -1.212997 -1.404494 0.554378 3 1 0 -2.595701 -0.458274 -0.117188 4 6 0 -0.719476 0.543322 -0.152238 5 1 0 -1.085421 1.470189 -0.603073 6 6 0 0.719459 0.543286 0.152229 7 1 0 1.085416 1.470139 0.603134 8 6 0 1.538293 -0.477870 -0.102220 9 1 0 2.595715 -0.458195 0.117163 10 1 0 1.213000 -1.404492 -0.554377 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5116196 5.5952057 4.6174502 1|1| IMPERIAL COLLEGE-CHWS-294|FOpt|RPM6|ZDO|C4H6|KSG115|19-Dec-2017|0 ||# opt freq pm6 geom=connectivity integral=grid=ultrafine gfprint pop =full||Title Card Required||0,1|C,-1.538279,-0.477883,0.102223|H,-1.21 2997,-1.404494,0.554378|H,-2.595701,-0.458274,-0.117188|C,-0.719476,0. 543322,-0.152238|H,-1.085421,1.470189,-0.603073|C,0.719459,0.543286,0. 152229|H,1.085416,1.470139,0.603134|C,1.538293,-0.47787,-0.10222|H,2.5 95715,-0.458194,0.117163|H,1.213,-1.404492,-0.554377||Version=EM64W-G0 9RevD.01|State=1-A|HF=0.0464522|RMSD=4.904e-009|RMSF=9.799e-006|Dipole =-0.0000067,0.0560438,0.0000066|PG=C01 [X(C4H6)]||@ Human beings, who are almost unique in having the ability to learn from the experience of others, are also remarkable for their apparent disinclination to do so. -- Douglas Adams, Last Chance to See Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 19 22:12:52 2017. 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: "\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\Exercise 1\KSG115_BUTADIENE3.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.538279,-0.477883,0.102223 H,0,-1.212997,-1.404494,0.554378 H,0,-2.595701,-0.458274,-0.117188 C,0,-0.719476,0.543322,-0.152238 H,0,-1.085421,1.470189,-0.603073 C,0,0.719459,0.543286,0.152229 H,0,1.085416,1.470139,0.603134 C,0,1.538293,-0.47787,-0.10222 H,0,2.595715,-0.458194,0.117163 H,0,1.213,-1.404492,-0.554377 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0811 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0801 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3334 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.0937 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.4708 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.0938 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) 1.0812 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.2698 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 123.466 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 123.2629 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 121.4807 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 124.141 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 114.3737 calculate D2E/DX2 analytically ! ! A7 A(4,6,7) 114.3721 calculate D2E/DX2 analytically ! ! A8 A(4,6,8) 124.146 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 121.4774 calculate D2E/DX2 analytically ! ! A10 A(6,8,9) 123.2625 calculate D2E/DX2 analytically ! ! A11 A(6,8,10) 123.4633 calculate D2E/DX2 analytically ! ! A12 A(9,8,10) 113.2729 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -179.4512 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -0.2735 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 0.1025 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 179.2802 calculate D2E/DX2 analytically ! ! D5 D(1,4,6,7) -136.2035 calculate D2E/DX2 analytically ! ! D6 D(1,4,6,8) 44.5644 calculate D2E/DX2 analytically ! ! D7 D(5,4,6,7) 43.0266 calculate D2E/DX2 analytically ! ! D8 D(5,4,6,8) -136.2055 calculate D2E/DX2 analytically ! ! D9 D(4,6,8,9) 179.2757 calculate D2E/DX2 analytically ! ! D10 D(4,6,8,10) -0.2758 calculate D2E/DX2 analytically ! ! D11 D(7,6,8,9) 0.0959 calculate D2E/DX2 analytically ! ! D12 D(7,6,8,10) -179.4556 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 -1.538279 -0.477883 0.102223 2 1 0 -1.212997 -1.404494 0.554378 3 1 0 -2.595701 -0.458274 -0.117188 4 6 0 -0.719476 0.543322 -0.152238 5 1 0 -1.085421 1.470189 -0.603073 6 6 0 0.719459 0.543286 0.152229 7 1 0 1.085416 1.470139 0.603134 8 6 0 1.538293 -0.477870 -0.102220 9 1 0 2.595715 -0.458194 0.117163 10 1 0 1.213000 -1.404492 -0.554377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081139 0.000000 3 H 1.080124 1.805049 0.000000 4 C 1.333435 2.129990 2.127121 0.000000 5 H 2.120733 3.101576 2.497198 1.093732 0.000000 6 C 2.478441 2.773077 3.473614 1.470794 2.164999 7 H 3.305976 3.680842 4.217613 2.164997 2.483439 8 C 3.083357 2.976466 4.134068 2.478479 3.306004 9 H 4.134068 3.948788 5.196703 3.473630 4.217602 10 H 2.976452 2.667358 3.948755 2.773114 3.680883 6 7 8 9 10 6 C 0.000000 7 H 1.093753 0.000000 8 C 1.333414 2.120698 0.000000 9 H 2.127094 2.497126 1.080119 0.000000 10 H 2.129956 3.101550 1.081152 1.805089 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 -1.538279 -0.477883 0.102223 2 1 0 -1.212997 -1.404494 0.554378 3 1 0 -2.595701 -0.458274 -0.117188 4 6 0 -0.719476 0.543322 -0.152238 5 1 0 -1.085421 1.470189 -0.603073 6 6 0 0.719459 0.543286 0.152229 7 1 0 1.085416 1.470139 0.603134 8 6 0 1.538293 -0.477870 -0.102220 9 1 0 2.595715 -0.458195 0.117163 10 1 0 1.213000 -1.404492 -0.554377 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5116196 5.5952057 4.6174502 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.906925809184 -0.903067726761 0.193173411491 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 -2.292232225714 -2.654108858177 1.047622531106 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 -4.905163789459 -0.866011730419 -0.221453289051 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 -1.359612038011 1.026729772642 -0.287688190009 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 -2.051147555135 2.778254687662 -1.139642871129 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 1.359581035001 1.026661257239 0.287671056492 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 2.051139853983 2.778159469268 1.139758018441 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 2.906952698925 -0.903044197855 -0.193167868294 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 4.905190692448 -0.865862303066 0.221405919916 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 2.292237703489 -2.654105896861 -1.047620767362 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 70.6110059514 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: "\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\Exercise 1\KSG115_BUTADIENE3.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) = 0.464522497619E-01 A.U. after 2 cycles NFock= 1 Conv=0.60D-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=9.74D-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 -- -1.03431 -0.94200 -0.80282 -0.68313 -0.61422 Alpha occ. eigenvalues -- -0.54482 -0.53670 -0.47184 -0.43498 -0.41334 Alpha occ. eigenvalues -- -0.35900 Alpha virt. eigenvalues -- 0.01944 0.06360 0.15998 0.19575 0.21084 Alpha virt. eigenvalues -- 0.21447 0.21753 0.23287 0.23334 0.23590 Alpha virt. eigenvalues -- 0.24263 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03431 -0.94200 -0.80282 -0.68313 -0.61422 1 1 C 1S 0.36780 0.47758 0.37313 0.22774 0.04134 2 1PX 0.11685 0.02855 -0.10601 -0.12948 -0.34819 3 1PY 0.10338 0.09707 -0.13108 -0.29625 0.14081 4 1PZ -0.02203 -0.02764 0.01883 0.11761 -0.09459 5 2 H 1S 0.14536 0.17416 0.22758 0.26515 -0.14749 6 3 H 1S 0.12214 0.21094 0.22887 0.17466 0.25331 7 4 C 1S 0.50838 0.32408 -0.28405 -0.30964 -0.00226 8 1PX 0.05422 -0.22628 -0.23240 0.14600 -0.29117 9 1PY -0.08925 -0.10314 -0.23134 -0.13395 0.30507 10 1PZ 0.03970 0.01370 0.01214 0.12952 -0.11787 11 5 H 1S 0.18135 0.13801 -0.19875 -0.27755 0.26569 12 6 C 1S 0.50840 -0.32404 -0.28403 0.30966 -0.00226 13 1PX -0.05421 -0.22631 0.23240 0.14596 0.29118 14 1PY -0.08926 0.10314 -0.23133 0.13395 0.30507 15 1PZ -0.03970 0.01369 -0.01214 0.12953 0.11789 16 7 H 1S 0.18136 -0.13799 -0.19874 0.27755 0.26569 17 8 C 1S 0.36782 -0.47758 0.37310 -0.22777 0.04133 18 1PX -0.11686 0.02855 0.10600 -0.12951 0.34820 19 1PY 0.10339 -0.09707 -0.13106 0.29624 0.14086 20 1PZ 0.02203 -0.02764 -0.01883 0.11761 0.09461 21 9 H 1S 0.12215 -0.21094 0.22885 -0.17469 0.25331 22 10 H 1S 0.14537 -0.17415 0.22755 -0.26516 -0.14753 6 7 8 9 10 O O O O O Eigenvalues -- -0.54482 -0.53670 -0.47184 -0.43498 -0.41334 1 1 C 1S -0.01893 0.01256 -0.01538 -0.00804 -0.04585 2 1PX 0.15631 0.44839 0.19231 -0.31085 -0.14297 3 1PY 0.40276 0.07152 -0.38439 0.11567 0.06709 4 1PZ -0.16565 0.15121 0.08613 -0.12743 0.42735 5 2 H 1S -0.27102 0.09246 0.31056 -0.21707 0.04645 6 3 H 1S -0.09519 -0.32544 -0.17143 0.27259 0.01844 7 4 C 1S 0.00865 0.05356 0.08177 0.05076 0.02545 8 1PX -0.31055 -0.04399 0.06029 0.40076 -0.08543 9 1PY -0.30630 -0.24140 0.20671 -0.14850 0.32670 10 1PZ 0.00018 0.24782 -0.24998 0.11103 0.38981 11 5 H 1S -0.11288 -0.17843 0.25736 -0.23392 0.14535 12 6 C 1S 0.00865 -0.05357 -0.08177 0.05077 -0.02543 13 1PX 0.31053 -0.04404 0.06034 -0.40071 -0.08565 14 1PY -0.30626 0.24139 -0.20673 -0.14836 -0.32681 15 1PZ -0.00016 0.24782 -0.24999 -0.11128 0.38977 16 7 H 1S -0.11285 0.17842 -0.25736 -0.23389 -0.14547 17 8 C 1S -0.01894 -0.01255 0.01538 -0.00805 0.04584 18 1PX -0.15632 0.44841 0.19223 0.31092 -0.14281 19 1PY 0.40272 -0.07152 0.38442 0.11575 -0.06705 20 1PZ 0.16564 0.15121 0.08611 0.12721 0.42744 21 9 H 1S -0.09520 0.32546 0.17138 0.27260 -0.01831 22 10 H 1S -0.27101 -0.09246 -0.31056 -0.21707 -0.04656 11 12 13 14 15 O V V V V Eigenvalues -- -0.35900 0.01944 0.06360 0.15998 0.19575 1 1 C 1S 0.02270 0.02398 -0.03302 -0.00367 -0.08192 2 1PX -0.07059 -0.07674 -0.10636 0.13605 -0.01752 3 1PY 0.23475 0.23119 0.13206 -0.00089 -0.29747 4 1PZ 0.49377 0.48058 0.40993 0.03069 0.09043 5 2 H 1S -0.00856 0.00158 -0.00259 -0.09534 -0.25143 6 3 H 1S -0.01038 -0.00735 0.01032 0.21662 0.08785 7 4 C 1S -0.00547 -0.00903 0.00688 0.27187 -0.03597 8 1PX -0.07224 0.08606 0.09144 0.57615 -0.04520 9 1PY 0.11065 -0.16869 -0.21613 -0.02100 -0.35054 10 1PZ 0.41748 -0.41348 -0.49319 0.12131 0.20119 11 5 H 1S -0.06054 -0.04695 0.06008 0.05916 0.39819 12 6 C 1S -0.00547 0.00903 0.00688 -0.27189 -0.03604 13 1PX 0.07224 0.08606 -0.09147 0.57613 0.04525 14 1PY 0.11064 0.16869 -0.21617 0.02101 -0.35063 15 1PZ -0.41744 -0.41343 0.49321 0.12135 -0.20123 16 7 H 1S -0.06054 0.04695 0.06009 -0.05918 0.39833 17 8 C 1S 0.02269 -0.02398 -0.03302 0.00370 -0.08189 18 1PX 0.07056 -0.07671 0.10635 0.13603 0.01755 19 1PY 0.23473 -0.23118 0.13208 0.00093 -0.29753 20 1PZ -0.49374 0.48055 -0.40997 0.03068 -0.09044 21 9 H 1S -0.01038 0.00734 0.01033 -0.21663 0.08781 22 10 H 1S -0.00856 -0.00157 -0.00259 0.09534 -0.25151 16 17 18 19 20 V V V V V Eigenvalues -- 0.21084 0.21447 0.21753 0.23287 0.23334 1 1 C 1S 0.07948 -0.19059 -0.09228 -0.17821 0.40703 2 1PX 0.07990 -0.22683 -0.44238 0.37090 -0.11855 3 1PY -0.18259 -0.36104 -0.12652 -0.07869 0.09155 4 1PZ 0.10782 0.11592 -0.04480 0.10398 -0.05622 5 2 H 1S -0.30259 -0.13343 0.13432 -0.08305 -0.15161 6 3 H 1S 0.04520 -0.02374 -0.34979 0.46046 -0.39187 7 4 C 1S -0.24519 0.39104 0.26610 -0.04237 -0.23190 8 1PX -0.04807 -0.15191 -0.17584 -0.22281 0.20450 9 1PY -0.29874 -0.22532 -0.14656 0.12031 0.03945 10 1PZ 0.07867 0.03273 0.04459 -0.08826 0.00843 11 5 H 1S 0.43703 -0.15063 -0.10852 -0.14986 0.18311 12 6 C 1S 0.24517 -0.39068 0.26658 0.04333 -0.23179 13 1PX -0.04805 -0.15165 0.17606 -0.22198 -0.20544 14 1PY 0.29864 0.22511 -0.14677 -0.12042 0.03901 15 1PZ 0.07863 0.03266 -0.04459 -0.08821 -0.00878 16 7 H 1S -0.43693 0.15048 -0.10876 0.14907 0.18373 17 8 C 1S -0.07953 0.19037 -0.09247 0.17662 0.40773 18 1PX 0.07987 -0.22633 0.44265 0.37044 0.11998 19 1PY 0.18250 0.36086 -0.12696 0.07833 0.09199 20 1PZ 0.10778 0.11597 0.04465 0.10374 0.05667 21 9 H 1S -0.04512 0.02341 -0.34984 -0.45892 -0.39366 22 10 H 1S 0.30251 0.13364 0.13412 0.08364 -0.15118 21 22 V V Eigenvalues -- 0.23590 0.24263 1 1 C 1S -0.20129 -0.37802 2 1PX -0.07833 -0.06675 3 1PY 0.30191 0.14915 4 1PZ -0.14608 -0.06874 5 2 H 1S 0.42473 0.40852 6 3 H 1S 0.02449 0.16874 7 4 C 1S -0.17929 -0.01351 8 1PX 0.11245 -0.02083 9 1PY -0.15703 -0.28345 10 1PZ 0.10933 0.08056 11 5 H 1S 0.27964 0.20758 12 6 C 1S -0.17927 0.01333 13 1PX -0.11244 -0.02095 14 1PY -0.15722 0.28337 15 1PZ -0.10940 0.08051 16 7 H 1S 0.27977 -0.20737 17 8 C 1S -0.20151 0.37796 18 1PX 0.07841 -0.06675 19 1PY 0.30199 -0.14894 20 1PZ 0.14613 -0.06865 21 9 H 1S 0.02454 -0.16872 22 10 H 1S 0.42498 -0.40830 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11920 2 1PX -0.03932 1.09647 3 1PY -0.05133 -0.04587 1.06592 4 1PZ 0.00989 0.02897 -0.02952 1.04955 5 2 H 1S 0.55356 0.27023 -0.68628 0.34063 0.84622 6 3 H 1S 0.55678 -0.79039 0.04327 -0.17564 -0.00046 7 4 C 1S 0.32542 0.32342 0.38968 -0.09259 0.00428 8 1PX -0.30035 -0.11389 -0.39576 -0.05573 0.01144 9 1PY -0.39597 -0.40491 -0.19130 0.40212 0.01452 10 1PZ 0.09592 -0.05724 0.39952 0.79969 -0.00338 11 5 H 1S -0.00799 -0.00465 -0.02167 0.01317 0.08890 12 6 C 1S -0.00453 -0.01839 0.00050 -0.01514 -0.01916 13 1PX 0.01081 0.02878 0.00663 -0.00265 0.02848 14 1PY 0.00785 -0.00177 -0.01070 -0.03008 0.00012 15 1PZ 0.00458 0.02115 0.01217 -0.01011 0.00393 16 7 H 1S 0.03270 0.04103 0.00362 -0.07033 0.00639 17 8 C 1S -0.01061 -0.01277 0.01819 0.03163 0.00229 18 1PX 0.01277 0.00768 0.00472 0.00012 -0.00958 19 1PY 0.01819 -0.00472 0.04766 0.09508 -0.00111 20 1PZ -0.03163 0.00012 -0.09508 -0.13937 0.00728 21 9 H 1S 0.00387 0.00206 -0.00700 -0.01000 -0.00279 22 10 H 1S 0.00229 0.00958 -0.00111 -0.00728 0.01504 6 7 8 9 10 6 3 H 1S 0.85116 7 4 C 1S -0.01424 1.10586 8 1PX -0.00118 -0.01170 0.97876 9 1PY 0.00992 0.05838 -0.02667 1.03797 10 1PZ -0.00283 -0.02511 0.00894 -0.03114 0.99011 11 5 H 1S -0.02232 0.56277 -0.27291 0.68032 -0.32750 12 6 C 1S 0.05261 0.26146 0.46085 -0.02298 0.10656 13 1PX -0.07809 -0.46084 -0.63712 0.02240 -0.18302 14 1PY -0.00600 -0.02296 -0.02238 0.09255 -0.01956 15 1PZ -0.01769 -0.10656 -0.18302 0.01956 0.18112 16 7 H 1S -0.01135 -0.02063 -0.02969 0.01341 0.01622 17 8 C 1S 0.00387 -0.00453 -0.01082 0.00786 -0.00458 18 1PX -0.00206 0.01839 0.02878 0.00177 0.02115 19 1PY -0.00700 0.00050 -0.00663 -0.01070 -0.01218 20 1PZ 0.01000 0.01514 -0.00264 0.03008 -0.01011 21 9 H 1S 0.00861 0.05261 0.07810 -0.00600 0.01769 22 10 H 1S -0.00279 -0.01915 -0.02848 0.00013 -0.00393 11 12 13 14 15 11 5 H 1S 0.85877 12 6 C 1S -0.02064 1.10585 13 1PX 0.02969 0.01170 0.97877 14 1PY 0.01341 0.05838 0.02667 1.03798 15 1PZ -0.01622 0.02511 0.00894 0.03114 0.99012 16 7 H 1S -0.00239 0.56275 0.27291 0.68032 0.32753 17 8 C 1S 0.03270 0.32543 0.30036 -0.39596 -0.09592 18 1PX -0.04103 -0.32344 -0.11391 0.40492 -0.05722 19 1PY 0.00362 0.38967 0.39576 -0.19126 -0.39952 20 1PZ 0.07032 0.09259 -0.05574 -0.40214 0.79968 21 9 H 1S -0.01135 -0.01424 0.00119 0.00992 0.00282 22 10 H 1S 0.00639 0.00428 -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 0.03932 1.09646 19 1PY -0.02167 -0.05134 0.04587 1.06592 20 1PZ -0.01317 -0.00989 0.02896 0.02952 1.04955 21 9 H 1S -0.02232 0.55679 0.79038 0.04330 0.17563 22 10 H 1S 0.08891 0.55355 -0.27021 -0.68629 -0.34063 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 1.11920 2 1PX 0.00000 1.09647 3 1PY 0.00000 0.00000 1.06592 4 1PZ 0.00000 0.00000 0.00000 1.04955 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.84622 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 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 H 1S 0.85116 7 4 C 1S 0.00000 1.10586 8 1PX 0.00000 0.00000 0.97876 9 1PY 0.00000 0.00000 0.00000 1.03797 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.99011 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 0.85877 12 6 C 1S 0.00000 1.10585 13 1PX 0.00000 0.00000 0.97877 14 1PY 0.00000 0.00000 0.00000 1.03798 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.99012 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 1.09646 19 1PY 0.00000 0.00000 0.00000 1.06592 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.04955 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 1.09647 3 1PY 1.06592 4 1PZ 1.04955 5 2 H 1S 0.84622 6 3 H 1S 0.85116 7 4 C 1S 1.10586 8 1PX 0.97876 9 1PY 1.03797 10 1PZ 0.99011 11 5 H 1S 0.85877 12 6 C 1S 1.10585 13 1PX 0.97877 14 1PY 1.03798 15 1PZ 0.99012 16 7 H 1S 0.85877 17 8 C 1S 1.11920 18 1PX 1.09646 19 1PY 1.06592 20 1PZ 1.04955 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 4.331131 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.846223 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.851165 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.112704 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.858772 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.112716 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 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 H 0.858774 0.000000 0.000000 0.000000 8 C 0.000000 4.331131 0.000000 0.000000 9 H 0.000000 0.000000 0.851162 0.000000 10 H 0.000000 0.000000 0.000000 0.846222 Mulliken charges: 1 1 C -0.331131 2 H 0.153777 3 H 0.148835 4 C -0.112704 5 H 0.141228 6 C -0.112716 7 H 0.141226 8 C -0.331131 9 H 0.148838 10 H 0.153778 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.028519 4 C 0.028524 6 C 0.028509 8 C -0.028514 APT charges: 1 1 C -0.427447 2 H 0.168145 3 H 0.195533 4 C -0.085370 5 H 0.149139 6 C -0.085381 7 H 0.149129 8 C -0.427442 9 H 0.195535 10 H 0.168143 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.063770 4 C 0.063769 6 C 0.063748 8 C -0.063764 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1424 Z= 0.0000 Tot= 0.1424 N-N= 7.061100595139D+01 E-N=-1.143424245121D+02 KE=-1.311232786676D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034314 -1.013623 2 O -0.941998 -0.919929 3 O -0.802825 -0.789249 4 O -0.683128 -0.673585 5 O -0.614225 -0.577710 6 O -0.544824 -0.475393 7 O -0.536704 -0.498288 8 O -0.471842 -0.460860 9 O -0.434982 -0.423346 10 O -0.413337 -0.383754 11 O -0.358999 -0.340428 12 V 0.019437 -0.241452 13 V 0.063599 -0.213468 14 V 0.159977 -0.164503 15 V 0.195748 -0.190147 16 V 0.210843 -0.215671 17 V 0.214469 -0.145242 18 V 0.217529 -0.160806 19 V 0.232868 -0.178392 20 V 0.233337 -0.205556 21 V 0.235898 -0.192301 22 V 0.242627 -0.195008 Total kinetic energy from orbitals=-1.311232786676D+01 Exact polarizability: 50.199 0.001 36.608 -3.203 0.000 11.224 Approx polarizability: 30.366 0.000 29.173 -1.594 0.000 7.187 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 --- -3.3565 -1.8260 -0.1517 0.2696 0.3461 3.1744 Low frequencies --- 77.9020 281.9738 431.3483 Diagonal vibrational polarizability: 1.8278396 2.9945298 5.6201026 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 -- 77.9018 281.9738 431.3483 Red. masses -- 1.6799 2.2356 1.3831 Frc consts -- 0.0060 0.1047 0.1516 IR Inten -- 0.1991 0.7313 7.4270 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 -0.17 0.18 0.39 0.38 0.11 0.22 0.27 -0.07 -0.29 3 1 -0.04 0.05 -0.07 0.22 -0.35 -0.07 -0.04 0.02 0.49 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 -0.24 -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 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 -- 601.6838 675.2168 915.3938 Red. masses -- 1.7111 1.3262 1.5076 Frc consts -- 0.3650 0.3562 0.7443 IR Inten -- 1.8404 0.5699 5.0008 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 0.27 0.24 0.28 -0.15 0.12 0.36 -0.36 -0.16 -0.02 3 1 0.11 -0.38 -0.29 0.08 -0.17 -0.52 0.14 0.52 -0.16 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 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 -- 935.3046 972.9437 1038.6725 Red. masses -- 1.1660 1.3855 1.5464 Frc consts -- 0.6010 0.7728 0.9829 IR Inten -- 28.9840 4.7870 38.6943 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 0.15 -0.05 -0.22 0.00 0.10 0.20 0.34 0.20 0.09 3 1 -0.06 -0.03 0.23 0.03 -0.02 -0.08 -0.12 -0.42 0.20 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 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 -- 1045.1872 1046.8842 1136.8628 Red. masses -- 1.3421 1.3379 1.6110 Frc consts -- 0.8638 0.8639 1.2268 IR Inten -- 18.0853 134.8772 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 -0.19 -0.46 -0.13 0.17 0.46 0.27 0.12 0.00 3 1 0.09 -0.18 -0.43 -0.08 0.21 0.42 0.04 -0.04 -0.01 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 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 -- 1259.3231 1285.9446 1328.6412 Red. masses -- 1.1427 1.3865 1.0873 Frc consts -- 1.0677 1.3509 1.1309 IR Inten -- 0.3139 0.2126 10.9203 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 -0.19 -0.12 0.01 -0.33 -0.16 0.02 0.46 0.15 0.04 3 1 0.00 -0.05 0.02 -0.01 -0.08 0.03 0.03 0.46 -0.18 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 0.10 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 -- 1350.5141 1778.4334 1789.4372 Red. masses -- 1.2724 8.4036 9.0923 Frc consts -- 1.3673 15.6600 17.1536 IR Inten -- 24.4898 2.3327 0.9392 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 0.28 -0.07 2 1 0.42 0.12 0.04 0.11 -0.16 0.10 -0.10 0.18 -0.08 3 1 0.02 0.49 -0.20 -0.20 0.03 -0.08 0.19 0.01 0.02 4 6 -0.08 0.00 -0.02 0.27 0.33 -0.07 -0.37 -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 0.38 -0.29 -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 0.29 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 0.11 0.18 0.08 19 20 21 A A A Frequencies -- 2721.5624 2723.5933 2746.5946 Red. masses -- 1.0804 1.0833 1.0828 Frc consts -- 4.7147 4.7347 4.8127 IR Inten -- 34.5266 0.0594 73.4560 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 -0.11 0.38 -0.18 0.11 -0.39 0.18 0.05 -0.21 0.10 3 1 -0.39 -0.02 -0.07 0.42 0.02 0.08 0.29 0.01 0.05 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 1 0.13 0.33 0.16 0.12 0.29 0.14 0.19 0.50 0.24 8 6 0.04 0.03 0.02 0.04 0.03 0.02 -0.03 -0.02 -0.01 9 1 -0.39 0.02 -0.07 -0.42 0.02 -0.08 0.29 -0.01 0.05 10 1 -0.11 -0.39 -0.18 -0.11 -0.39 -0.18 0.05 0.21 0.10 22 23 24 A A A Frequencies -- 2752.6702 2784.5615 2790.5971 Red. masses -- 1.0853 1.0550 1.0545 Frc consts -- 4.8452 4.8196 4.8381 IR Inten -- 128.3477 140.9082 74.7434 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 0.04 -0.01 2 1 -0.05 0.20 -0.09 -0.15 0.42 -0.21 0.15 -0.43 0.21 3 1 -0.24 -0.01 -0.05 0.49 -0.01 0.10 -0.49 0.01 -0.10 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 1 0.20 0.52 0.25 -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 0.03 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 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 -- 83.89611 322.55136 390.85234 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) 1.03239 0.26853 0.22160 Rotational constants (GHZ): 21.51162 5.59521 4.61745 Zero-point vibrational energy 206183.8 (Joules/Mol) 49.27912 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 112.08 405.70 620.61 865.69 971.49 (Kelvin) 1317.05 1345.69 1399.85 1494.42 1503.79 1506.23 1635.69 1811.88 1850.19 1911.62 1943.09 2558.77 2574.60 3915.72 3918.64 3951.73 3960.47 4006.36 4015.04 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= 0.051313 Sum of electronic and zero-point Energies= 0.124984 Sum of electronic and thermal Energies= 0.129900 Sum of electronic and thermal Enthalpies= 0.130845 Sum of electronic and thermal Free Energies= 0.097765 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 52.364 16.168 69.621 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 7.863 Vibration 1 0.599 1.964 3.943 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 0.249822D-23 -23.602369 -54.346463 Total V=0 0.330699D+13 12.519434 28.827061 Vib (Bot) 0.434506D-35 -35.362004 -81.424024 Vib (Bot) 1 0.264448D+01 0.422340 0.972473 Vib (Bot) 2 0.681131D+00 -0.166769 -0.384001 Vib (Bot) 3 0.403515D+00 -0.394141 -0.907543 Vib (Bot) 4 0.247740D+00 -0.606004 -1.395376 Vib (V=0) 0.575173D+01 0.759798 1.749500 Vib (V=0) 1 0.319133D+01 0.503972 1.160438 Vib (V=0) 2 0.134495D+01 0.128706 0.296356 Vib (V=0) 3 0.114251D+01 0.057861 0.133231 Vib (V=0) 4 0.105801D+01 0.024490 0.056390 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.368149D+05 4.566023 10.513657 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013405 0.000000954 -0.000004413 2 1 0.000007940 0.000003381 0.000000064 3 1 0.000003074 0.000010174 -0.000000830 4 6 0.000006057 -0.000028143 0.000009012 5 1 -0.000009081 0.000008846 -0.000005118 6 6 -0.000013727 0.000010693 0.000005819 7 1 0.000005428 0.000005743 0.000000257 8 6 0.000016489 -0.000023797 -0.000008531 9 1 -0.000001392 0.000005991 0.000002541 10 1 -0.000001384 0.000006158 0.000001197 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028143 RMS 0.000009799 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000018256 RMS 0.000007141 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 0.01925 0.02098 0.02549 0.02713 Eigenvalues --- 0.04659 0.04742 0.08558 0.08610 0.10478 Eigenvalues --- 0.10540 0.10952 0.11244 0.13357 0.14019 Eigenvalues --- 0.26893 0.26926 0.27512 0.27648 0.28096 Eigenvalues --- 0.28164 0.42687 0.77719 0.78883 Angle between quadratic step and forces= 49.54 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00015305 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04306 0.00000 0.00000 0.00000 0.00000 2.04305 R2 2.04114 0.00000 0.00000 -0.00001 -0.00001 2.04113 R3 2.51983 -0.00001 0.00000 -0.00001 -0.00001 2.51982 R4 2.06685 0.00001 0.00000 0.00007 0.00007 2.06692 R5 2.77940 0.00001 0.00000 -0.00002 -0.00002 2.77938 R6 2.06689 0.00001 0.00000 0.00003 0.00003 2.06692 R7 2.51979 0.00002 0.00000 0.00003 0.00003 2.51982 R8 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R9 2.04308 -0.00001 0.00000 -0.00003 -0.00003 2.04305 A1 1.97693 0.00001 0.00000 0.00015 0.00015 1.97708 A2 2.15489 0.00000 0.00000 -0.00006 -0.00006 2.15483 A3 2.15134 -0.00001 0.00000 -0.00008 -0.00008 2.15126 A4 2.12024 -0.00001 0.00000 -0.00010 -0.00010 2.12013 A5 2.16667 0.00002 0.00000 0.00013 0.00013 2.16680 A6 1.99620 0.00000 0.00000 -0.00002 -0.00002 1.99617 A7 1.99617 0.00000 0.00000 0.00001 0.00001 1.99617 A8 2.16676 0.00001 0.00000 0.00004 0.00004 2.16680 A9 2.12018 -0.00001 0.00000 -0.00005 -0.00005 2.12013 A10 2.15134 -0.00001 0.00000 -0.00008 -0.00008 2.15126 A11 2.15484 0.00000 0.00000 -0.00001 -0.00001 2.15483 A12 1.97698 0.00001 0.00000 0.00009 0.00009 1.97708 D1 -3.13201 0.00000 0.00000 -0.00002 -0.00002 -3.13203 D2 -0.00477 0.00000 0.00000 -0.00007 -0.00007 -0.00484 D3 0.00179 0.00000 0.00000 -0.00005 -0.00005 0.00174 D4 3.12903 0.00000 0.00000 -0.00010 -0.00010 3.12893 D5 -2.37720 0.00000 0.00000 0.00010 0.00010 -2.37710 D6 0.77780 0.00000 0.00000 0.00018 0.00018 0.77798 D7 0.75096 0.00000 0.00000 0.00006 0.00006 0.75101 D8 -2.37723 0.00000 0.00000 0.00014 0.00014 -2.37710 D9 3.12895 0.00000 0.00000 -0.00002 -0.00002 3.12893 D10 -0.00481 0.00000 0.00000 -0.00003 -0.00003 -0.00484 D11 0.00167 0.00000 0.00000 0.00006 0.00006 0.00174 D12 -3.13209 0.00000 0.00000 0.00006 0.00006 -3.13203 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000391 0.001800 YES RMS Displacement 0.000153 0.001200 YES Predicted change in Energy=-5.595275D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0811 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0801 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3334 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0937 -DE/DX = 0.0 ! ! R5 R(4,6) 1.4708 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0938 -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) 1.0812 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.2698 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.466 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.2629 -DE/DX = 0.0 ! ! A4 A(1,4,5) 121.4807 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.141 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.3737 -DE/DX = 0.0 ! ! A7 A(4,6,7) 114.3721 -DE/DX = 0.0 ! ! A8 A(4,6,8) 124.146 -DE/DX = 0.0 ! ! A9 A(7,6,8) 121.4774 -DE/DX = 0.0 ! ! A10 A(6,8,9) 123.2625 -DE/DX = 0.0 ! ! A11 A(6,8,10) 123.4633 -DE/DX = 0.0 ! ! A12 A(9,8,10) 113.2729 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.4512 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -0.2735 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.1025 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 179.2802 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -136.2035 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 44.5644 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) 43.0266 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) -136.2055 -DE/DX = 0.0 ! ! D9 D(4,6,8,9) 179.2757 -DE/DX = 0.0 ! ! D10 D(4,6,8,10) -0.2758 -DE/DX = 0.0 ! ! D11 D(7,6,8,9) 0.0959 -DE/DX = 0.0 ! ! 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do so. -- Douglas Adams, Last Chance to See Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 19 22:12:56 2017.