Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1680. 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 08-Feb-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\sw4913\Desktop\Computational\Excercise 1 diene optimis ed.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen freq pm6 geom=connectivity gfprint integral=grid=ultrafi ne pop=full ---------------------------------------------------------------------- 1/11=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; 1/11=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; 1/11=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 -1.30252 0.91036 0. C -0.24676 1.33712 0.73472 C 0.21921 2.80153 0.63484 C -0.4265 3.66346 -0.18778 H -1.81234 1.5909 -0.6495 H -1.62628 -0.10712 0.0694 H 0.26306 0.65658 1.38422 H 1.05278 3.13847 1.21494 H -0.10275 4.68094 -0.25717 H -1.26008 3.32651 -0.76788 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3552 estimate D2E/DX2 ! ! R2 R(1,5) 1.07 estimate D2E/DX2 ! ! R3 R(1,6) 1.07 estimate D2E/DX2 ! ! R4 R(2,3) 1.54 estimate D2E/DX2 ! ! R5 R(2,7) 1.07 estimate D2E/DX2 ! ! R6 R(3,4) 1.3552 estimate D2E/DX2 ! ! R7 R(3,8) 1.07 estimate D2E/DX2 ! ! R8 R(4,9) 1.07 estimate D2E/DX2 ! ! R9 R(4,10) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,5) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,6) 120.0 estimate D2E/DX2 ! ! A3 A(5,1,6) 120.0 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.0 estimate D2E/DX2 ! ! A5 A(1,2,7) 120.0 estimate D2E/DX2 ! ! A6 A(3,2,7) 120.0 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.0 estimate D2E/DX2 ! ! A8 A(2,3,8) 120.0 estimate D2E/DX2 ! ! A9 A(4,3,8) 120.0 estimate D2E/DX2 ! ! A10 A(3,4,9) 120.0 estimate D2E/DX2 ! ! A11 A(3,4,10) 120.0 estimate D2E/DX2 ! ! A12 A(9,4,10) 120.0 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 0.0002 estimate D2E/DX2 ! ! D2 D(5,1,2,7) -179.9998 estimate D2E/DX2 ! ! D3 D(6,1,2,3) -179.9999 estimate D2E/DX2 ! ! D4 D(6,1,2,7) 0.0001 estimate D2E/DX2 ! ! D5 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D6 D(1,2,3,8) 179.9999 estimate D2E/DX2 ! ! D7 D(7,2,3,4) 179.9999 estimate D2E/DX2 ! ! D8 D(7,2,3,8) -0.0002 estimate D2E/DX2 ! ! D9 D(2,3,4,9) 180.0 estimate D2E/DX2 ! ! D10 D(2,3,4,10) 0.0 estimate D2E/DX2 ! ! D11 D(8,3,4,9) 0.0001 estimate D2E/DX2 ! ! D12 D(8,3,4,10) -179.9999 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 -1.302521 0.910364 0.000000 2 6 0 -0.246760 1.337116 0.734723 3 6 0 0.219206 2.801527 0.634842 4 6 0 -0.426504 3.663457 -0.187777 5 1 0 -1.812342 1.590901 -0.649501 6 1 0 -1.626277 -0.107116 0.069399 7 1 0 0.263063 0.656578 1.384222 8 1 0 1.052783 3.138470 1.214945 9 1 0 -0.102749 4.680937 -0.257175 10 1 0 -1.260082 3.326514 -0.767878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355200 0.000000 3 C 2.509019 1.540000 0.000000 4 C 2.895200 2.509019 1.355200 0.000000 5 H 1.070000 2.105120 2.691159 2.535590 0.000000 6 H 1.070000 2.105120 3.490808 3.965200 1.853294 7 H 2.105120 1.070000 2.272510 3.462370 3.052261 8 H 3.462370 2.272510 1.070000 2.105120 3.752342 9 H 3.965200 3.490808 2.105120 1.070000 3.553160 10 H 2.535590 2.691159 2.105120 1.070000 1.825200 6 7 8 9 10 6 H 0.000000 7 H 2.425200 0.000000 8 H 4.361590 2.610000 0.000000 9 H 5.035200 4.361590 2.425200 0.000000 10 H 3.553160 3.752342 3.052261 1.853294 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 1.447600 -0.547698 0.000000 2 6 0 0.770000 0.625940 0.000000 3 6 0 -0.770000 0.625940 0.000000 4 6 0 -1.447600 -0.547698 0.000000 5 1 0 0.912600 -1.474345 -0.000002 6 1 0 2.517600 -0.547698 0.000001 7 1 0 1.305000 1.552587 -0.000001 8 1 0 -1.305000 1.552587 0.000001 9 1 0 -2.517600 -0.547698 0.000000 10 1 0 -0.912600 -1.474345 0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 19.1204517 6.1325016 4.6432668 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.735567545865 -1.034998398317 0.000000525036 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 1.455089121185 1.182855308423 -0.000000203977 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -1.455089119223 1.182855308097 -0.000000228601 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -2.735567547734 -1.034998392705 -0.000000148291 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 1.724564072075 -2.786107775338 -0.000003535292 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 4.757574510782 -1.034998391906 0.000002098930 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H7 Shell 7 S 6 bf 19 - 19 2.466092605856 2.933964700947 -0.000002268286 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 20 - 20 -2.466092605031 2.933964696255 0.000002672738 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 -4.757574508521 -1.034998396815 0.000000202178 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 -1.724564075712 -2.786107786130 0.000001164730 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 70.7741855311 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) = 0.558669229244E-01 A.U. after 12 cycles NFock= 11 Conv=0.16D-08 -V/T= 1.0043 ********************************************************************** 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 -- -1.03039 -0.93471 -0.79724 -0.67835 -0.62927 Alpha occ. eigenvalues -- -0.54396 -0.52106 -0.46237 -0.44610 -0.42804 Alpha occ. eigenvalues -- -0.35268 Alpha virt. eigenvalues -- 0.01112 0.06528 0.14705 0.18984 0.20944 Alpha virt. eigenvalues -- 0.21605 0.21832 0.22617 0.23490 0.23693 Alpha virt. eigenvalues -- 0.24999 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03039 -0.93471 -0.79724 -0.67835 -0.62927 1 1 C 1S 0.39597 0.46817 -0.33395 -0.26118 0.07229 2 1PX -0.10439 -0.00415 -0.07279 -0.09969 0.38426 3 1PY 0.10468 0.11567 0.17470 0.30167 0.14317 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 5 2 C 1S 0.47529 0.33690 0.33602 0.31117 -0.01622 6 1PX -0.04119 0.20978 -0.17647 0.16068 0.34005 7 1PY -0.11645 -0.11056 0.24000 0.16650 0.22311 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.47529 -0.33690 0.33602 -0.31117 -0.01622 10 1PX 0.04119 0.20978 0.17647 0.16068 -0.34005 11 1PY -0.11645 0.11056 0.24000 -0.16650 0.22311 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.39597 -0.46817 -0.33395 0.26118 0.07229 14 1PX 0.10439 -0.00415 0.07279 -0.09969 -0.38426 15 1PY 0.10468 -0.11567 0.17470 -0.30167 0.14317 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.18156 0.15692 -0.24146 -0.23909 -0.17791 18 6 H 1S 0.13769 0.21729 -0.19966 -0.19569 0.27981 19 7 H 1S 0.16813 0.16076 0.22989 0.29158 0.22585 20 8 H 1S 0.16813 -0.16076 0.22989 -0.29158 0.22585 21 9 H 1S 0.13769 -0.21729 -0.19966 0.19569 0.27981 22 10 H 1S 0.18156 -0.15692 -0.24146 0.23909 -0.17791 6 7 8 9 10 O O O O O Eigenvalues -- -0.54396 -0.52106 -0.46237 -0.44610 -0.42804 1 1 C 1S -0.00949 -0.04434 0.00810 -0.00802 0.00000 2 1PX -0.08468 0.49705 0.14779 -0.32149 0.00000 3 1PY 0.44050 -0.03325 0.41555 -0.04025 0.00000 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.44666 5 2 C 1S 0.00293 -0.06388 -0.06288 -0.06063 0.00000 6 1PX 0.20033 0.02177 0.00413 0.47763 0.00000 7 1PY -0.38497 0.29190 -0.34172 0.09645 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.54818 9 3 C 1S 0.00293 0.06388 0.06288 -0.06063 0.00000 10 1PX -0.20033 0.02177 0.00413 -0.47763 0.00000 11 1PY -0.38497 -0.29190 0.34172 0.09645 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.54818 13 4 C 1S -0.00949 0.04434 -0.00810 -0.00802 0.00000 14 1PX 0.08468 0.49705 0.14779 0.32149 0.00000 15 1PY 0.44050 0.03325 -0.41555 -0.04025 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.44666 17 5 H 1S -0.27229 -0.14612 -0.30195 0.17738 0.00000 18 6 H 1S -0.07487 0.33637 0.11228 -0.26669 0.00000 19 7 H 1S -0.17497 0.16006 -0.28442 0.22641 0.00000 20 8 H 1S -0.17497 -0.16006 0.28442 0.22641 0.00000 21 9 H 1S -0.07487 -0.33637 -0.11228 -0.26669 0.00000 22 10 H 1S -0.27229 0.14612 0.30195 0.17738 0.00000 11 12 13 14 15 O V V V V Eigenvalues -- -0.35268 0.01112 0.06528 0.14705 0.18984 1 1 C 1S 0.00000 0.00000 0.00000 0.01229 0.08294 2 1PX 0.00000 0.00000 0.00000 0.08560 -0.07306 3 1PY 0.00000 0.00000 0.00000 -0.01261 0.40019 4 1PZ 0.56080 0.54818 -0.43069 0.00000 0.00000 5 2 C 1S 0.00000 0.00000 0.00000 -0.31993 -0.06674 6 1PX 0.00000 0.00000 0.00000 0.59481 -0.04832 7 1PY 0.00000 0.00000 0.00000 -0.03962 0.40781 8 1PZ 0.43069 -0.44666 0.56080 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.31993 -0.06674 10 1PX 0.00000 0.00000 0.00000 0.59481 0.04832 11 1PY 0.00000 0.00000 0.00000 0.03962 0.40781 12 1PZ -0.43069 -0.44666 -0.56080 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 -0.01229 0.08294 14 1PX 0.00000 0.00000 0.00000 0.08560 0.07306 15 1PY 0.00000 0.00000 0.00000 0.01261 0.40019 16 1PZ -0.56080 0.54818 0.43069 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.05961 0.24816 18 6 H 1S 0.00000 0.00000 0.00000 -0.17507 0.00761 19 7 H 1S 0.00000 0.00000 0.00000 0.02097 -0.30478 20 8 H 1S 0.00000 0.00000 0.00000 -0.02097 -0.30478 21 9 H 1S 0.00000 0.00000 0.00000 0.17507 0.00761 22 10 H 1S 0.00000 0.00000 0.00000 -0.05961 0.24816 16 17 18 19 20 V V V V V Eigenvalues -- 0.20944 0.21605 0.21832 0.22617 0.23490 1 1 C 1S -0.17563 -0.14385 0.01758 0.41769 -0.26924 2 1PX 0.24026 0.40756 -0.12608 0.03521 -0.33981 3 1PY -0.37786 -0.06096 -0.19781 -0.16108 -0.06804 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 5 2 C 1S 0.38095 0.28518 -0.18123 0.03031 0.03370 6 1PX 0.13513 0.17367 -0.06310 0.00625 0.22170 7 1PY -0.25717 -0.08103 -0.34688 0.18984 0.04723 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S -0.38095 0.28518 0.18123 0.03031 -0.03370 10 1PX 0.13513 -0.17367 -0.06310 -0.00625 0.22170 11 1PY 0.25717 -0.08103 0.34688 0.18984 -0.04723 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.17563 -0.14385 -0.01758 0.41769 0.26924 14 1PX 0.24026 -0.40756 -0.12608 -0.03521 -0.33981 15 1PY 0.37786 -0.06096 0.19781 -0.16108 0.06804 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S -0.08565 0.24619 -0.28220 -0.35688 -0.00301 18 6 H 1S -0.09382 -0.28558 0.10617 -0.32985 0.48166 19 7 H 1S -0.15160 -0.22196 0.44340 -0.15872 -0.15128 20 8 H 1S 0.15160 -0.22196 -0.44340 -0.15872 0.15128 21 9 H 1S 0.09382 -0.28558 -0.10617 -0.32985 -0.48166 22 10 H 1S 0.08565 0.24619 0.28220 -0.35688 0.00301 21 22 V V Eigenvalues -- 0.23693 0.24999 1 1 C 1S 0.15580 -0.32676 2 1PX 0.23009 0.15725 3 1PY 0.22925 0.18745 4 1PZ 0.00000 0.00000 5 2 C 1S -0.26559 -0.01322 6 1PX -0.22523 -0.06704 7 1PY -0.11246 -0.26041 8 1PZ 0.00000 0.00000 9 3 C 1S -0.26559 0.01322 10 1PX 0.22523 -0.06704 11 1PY -0.11246 0.26041 12 1PZ 0.00000 0.00000 13 4 C 1S 0.15580 0.32676 14 1PX -0.23009 0.15725 15 1PY 0.22925 -0.18745 16 1PZ 0.00000 0.00000 17 5 H 1S 0.14805 0.46385 18 6 H 1S -0.30943 0.07757 19 7 H 1S 0.34445 0.19927 20 8 H 1S 0.34445 -0.19927 21 9 H 1S -0.30943 -0.07757 22 10 H 1S 0.14805 -0.46385 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12625 2 1PX 0.03477 1.10646 3 1PY -0.06039 0.04267 1.07160 4 1PZ 0.00000 0.00000 0.00000 1.02801 5 2 C 1S 0.30811 -0.26905 0.43739 0.00000 1.12224 6 1PX 0.23357 -0.05633 0.31259 0.00000 0.01253 7 1PY -0.43641 0.32091 -0.45210 0.00000 0.06420 8 1PZ 0.00000 0.00000 0.00000 0.97277 0.00000 9 3 C 1S -0.00700 0.02480 0.00206 0.00000 0.24879 10 1PX -0.01231 0.03450 -0.01767 0.00000 0.46358 11 1PY 0.00742 0.00713 0.00498 0.00000 -0.00540 12 1PZ 0.00000 0.00000 0.00000 0.00662 0.00000 13 4 C 1S -0.03147 0.02176 0.01880 0.00000 -0.00700 14 1PX -0.02176 0.00895 0.01465 0.00000 -0.02480 15 1PY 0.01880 -0.01465 -0.04107 0.00000 0.00206 16 1PZ 0.00000 0.00000 0.00000 -0.23000 0.00000 17 5 H 1S 0.56154 -0.39554 -0.70064 0.00000 0.00657 18 6 H 1S 0.56622 0.80429 -0.00216 0.00000 -0.01293 19 7 H 1S -0.00864 0.00464 -0.02609 0.00000 0.58361 20 8 H 1S 0.03254 -0.02652 0.04173 0.00000 -0.02659 21 9 H 1S 0.01087 -0.00527 -0.00845 0.00000 0.05200 22 10 H 1S 0.00177 -0.01928 -0.00228 0.00000 -0.02060 6 7 8 9 10 6 1PX 0.97411 7 1PY 0.03152 1.04072 8 1PZ 0.00000 0.00000 0.97199 9 3 C 1S -0.46358 -0.00540 0.00000 1.12224 10 1PX -0.69283 0.00248 0.00000 -0.01253 0.97411 11 1PY -0.00248 0.07304 0.00000 0.06420 -0.03152 12 1PZ 0.00000 0.00000 0.23000 0.00000 0.00000 13 4 C 1S 0.01231 0.00742 0.00000 0.30811 -0.23357 14 1PX 0.03450 -0.00713 0.00000 0.26905 -0.05633 15 1PY 0.01767 0.00498 0.00000 0.43739 -0.31259 16 1PZ 0.00000 0.00000 0.00662 0.00000 0.00000 17 5 H 1S -0.01023 0.01304 0.00000 -0.02060 -0.02947 18 6 H 1S 0.00852 0.00958 0.00000 0.05200 0.07919 19 7 H 1S 0.37057 0.69973 0.00000 -0.02659 -0.03902 20 8 H 1S 0.03902 0.00098 0.00000 0.58361 -0.37057 21 9 H 1S -0.07919 -0.00328 0.00000 -0.01293 -0.00852 22 10 H 1S 0.02947 -0.00046 0.00000 0.00657 0.01023 11 12 13 14 15 11 1PY 1.04072 12 1PZ 0.00000 0.97199 13 4 C 1S -0.43641 0.00000 1.12625 14 1PX -0.32091 0.00000 -0.03477 1.10646 15 1PY -0.45210 0.00000 -0.06039 -0.04267 1.07160 16 1PZ 0.00000 0.97277 0.00000 0.00000 0.00000 17 5 H 1S -0.00046 0.00000 0.00177 0.01928 -0.00228 18 6 H 1S -0.00328 0.00000 0.01087 0.00527 -0.00845 19 7 H 1S 0.00098 0.00000 0.03254 0.02652 0.04173 20 8 H 1S 0.69973 0.00000 -0.00864 -0.00464 -0.02609 21 9 H 1S 0.00958 0.00000 0.56622 -0.80429 -0.00216 22 10 H 1S 0.01304 0.00000 0.56154 0.39554 -0.70064 16 17 18 19 20 16 1PZ 1.02801 17 5 H 1S 0.00000 0.84567 18 6 H 1S 0.00000 -0.01131 0.85020 19 7 H 1S 0.00000 0.08129 -0.01411 0.86277 20 8 H 1S 0.00000 0.00927 -0.01323 -0.00675 0.86277 21 9 H 1S 0.00000 -0.00265 0.00516 -0.01323 -0.01411 22 10 H 1S 0.00000 0.06843 -0.00265 0.00927 0.08129 21 22 21 9 H 1S 0.85020 22 10 H 1S -0.01131 0.84567 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12625 2 1PX 0.00000 1.10646 3 1PY 0.00000 0.00000 1.07160 4 1PZ 0.00000 0.00000 0.00000 1.02801 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.12224 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.97411 7 1PY 0.00000 1.04072 8 1PZ 0.00000 0.00000 0.97199 9 3 C 1S 0.00000 0.00000 0.00000 1.12224 10 1PX 0.00000 0.00000 0.00000 0.00000 0.97411 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 1.04072 12 1PZ 0.00000 0.97199 13 4 C 1S 0.00000 0.00000 1.12625 14 1PX 0.00000 0.00000 0.00000 1.10646 15 1PY 0.00000 0.00000 0.00000 0.00000 1.07160 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.02801 17 5 H 1S 0.00000 0.84567 18 6 H 1S 0.00000 0.00000 0.85020 19 7 H 1S 0.00000 0.00000 0.00000 0.86277 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.86277 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 0.85020 22 10 H 1S 0.00000 0.84567 Gross orbital populations: 1 1 1 C 1S 1.12625 2 1PX 1.10646 3 1PY 1.07160 4 1PZ 1.02801 5 2 C 1S 1.12224 6 1PX 0.97411 7 1PY 1.04072 8 1PZ 0.97199 9 3 C 1S 1.12224 10 1PX 0.97411 11 1PY 1.04072 12 1PZ 0.97199 13 4 C 1S 1.12625 14 1PX 1.10646 15 1PY 1.07160 16 1PZ 1.02801 17 5 H 1S 0.84567 18 6 H 1S 0.85020 19 7 H 1S 0.86277 20 8 H 1S 0.86277 21 9 H 1S 0.85020 22 10 H 1S 0.84567 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.332310 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.109057 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.109057 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.332310 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.845667 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850201 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.862765 0.000000 0.000000 0.000000 8 H 0.000000 0.862765 0.000000 0.000000 9 H 0.000000 0.000000 0.850201 0.000000 10 H 0.000000 0.000000 0.000000 0.845667 Mulliken charges: 1 1 C -0.332310 2 C -0.109057 3 C -0.109057 4 C -0.332310 5 H 0.154333 6 H 0.149799 7 H 0.137235 8 H 0.137235 9 H 0.149799 10 H 0.154333 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.028178 2 C 0.028178 3 C 0.028178 4 C -0.028178 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1363 Z= 0.0000 Tot= 0.1363 N-N= 7.077418553106D+01 E-N=-1.146937794839D+02 KE=-1.309452847093D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.030385 -1.011924 2 O -0.934711 -0.913417 3 O -0.797243 -0.788689 4 O -0.678347 -0.672409 5 O -0.629270 -0.593106 6 O -0.543963 -0.482451 7 O -0.521059 -0.486504 8 O -0.462368 -0.442038 9 O -0.446099 -0.426159 10 O -0.428041 -0.395687 11 O -0.352677 -0.334879 12 V 0.011119 -0.247334 13 V 0.065276 -0.210835 14 V 0.147052 -0.174016 15 V 0.189842 -0.165708 16 V 0.209436 -0.145316 17 V 0.216054 -0.184051 18 V 0.218319 -0.202733 19 V 0.226171 -0.221444 20 V 0.234898 -0.189564 21 V 0.236927 -0.184940 22 V 0.249990 -0.189505 Total kinetic energy from orbitals=-1.309452847093D+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 0.028273851 0.007397174 0.021016158 2 6 -0.009239500 0.037006269 -0.019972067 3 6 -0.029626844 -0.027065597 -0.015601902 4 6 0.019664865 -0.019658252 0.022861620 5 1 -0.007914710 -0.002479752 -0.005747012 6 1 -0.005998190 -0.002669721 -0.004092752 7 1 0.008067309 0.002194887 0.005968624 8 1 0.005561461 -0.005680656 0.006505674 9 1 -0.003524244 0.005105232 -0.004623054 10 1 -0.005263997 0.005850415 -0.006315289 ------------------------------------------------------------------- Cartesian Forces: Max 0.037006269 RMS 0.015092433 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043588340 RMS 0.010909952 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 -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.01459 0.01459 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.28519 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.53930 0.53930 RFO step: Lambda=-1.40153916D-02 EMin= 2.36824151D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.08684577 RMS(Int)= 0.00323284 Iteration 2 RMS(Cart)= 0.00365166 RMS(Int)= 0.00000311 Iteration 3 RMS(Cart)= 0.00000409 RMS(Int)= 0.00000001 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56096 -0.01795 0.00000 -0.03245 -0.03245 2.52851 R2 2.02201 0.00568 0.00000 0.01471 0.01471 2.03672 R3 2.02201 0.00409 0.00000 0.01058 0.01058 2.03259 R4 2.91018 -0.04359 0.00000 -0.14568 -0.14568 2.76450 R5 2.02201 0.00607 0.00000 0.01571 0.01571 2.03772 R6 2.56096 -0.01795 0.00000 -0.03245 -0.03245 2.52851 R7 2.02201 0.00607 0.00000 0.01571 0.01571 2.03772 R8 2.02201 0.00409 0.00000 0.01058 0.01058 2.03259 R9 2.02201 0.00568 0.00000 0.01471 0.01471 2.03672 A1 2.09440 0.00681 0.00000 0.03915 0.03915 2.13355 A2 2.09440 0.00323 0.00000 0.01858 0.01858 2.11298 A3 2.09440 -0.01005 0.00000 -0.05774 -0.05774 2.03666 A4 2.09440 0.01432 0.00000 0.06119 0.06119 2.15558 A5 2.09440 0.00122 0.00000 0.01755 0.01755 2.11195 A6 2.09440 -0.01554 0.00000 -0.07874 -0.07874 2.01566 A7 2.09440 0.01432 0.00000 0.06119 0.06119 2.15558 A8 2.09440 -0.01554 0.00000 -0.07874 -0.07874 2.01566 A9 2.09440 0.00122 0.00000 0.01755 0.01755 2.11195 A10 2.09440 0.00323 0.00000 0.01858 0.01858 2.11298 A11 2.09440 0.00681 0.00000 0.03915 0.03915 2.13355 A12 2.09440 -0.01005 0.00000 -0.05774 -0.05774 2.03666 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 Item Value Threshold Converged? Maximum Force 0.043588 0.000450 NO RMS Force 0.010910 0.000300 NO Maximum Displacement 0.220342 0.001800 NO RMS Displacement 0.087476 0.001200 NO Predicted change in Energy=-7.395962D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.297810 0.886049 0.011993 2 6 0 -0.265591 1.381569 0.704312 3 6 0 0.177049 2.772673 0.609431 4 6 0 -0.408193 3.681883 -0.178699 5 1 0 -1.876178 1.489188 -0.668692 6 1 0 -1.589760 -0.144321 0.112084 7 1 0 0.299567 0.759852 1.380203 8 1 0 1.023017 3.033472 1.225131 9 1 0 -0.049833 4.695268 -0.218004 10 1 0 -1.254450 3.443114 -0.801961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338028 0.000000 3 C 2.468094 1.462909 0.000000 4 C 2.940148 2.468094 1.338028 0.000000 5 H 1.077784 2.119129 2.738004 2.683837 0.000000 6 H 1.075600 2.105349 3.446421 4.015033 1.833030 7 H 2.107021 1.078316 2.158830 3.386645 3.076323 8 H 3.386645 2.158830 1.078316 2.107021 3.791663 9 H 4.015033 3.446421 2.105349 1.075600 3.717203 10 H 2.683837 2.738004 2.119129 1.077784 2.054782 6 7 8 9 10 6 H 0.000000 7 H 2.448512 0.000000 8 H 4.261906 2.390978 0.000000 9 H 5.089396 4.261906 2.448512 0.000000 10 H 3.717203 3.791663 3.076323 1.833030 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 1.470074 -0.523088 0.000000 2 6 0 0.731455 0.592601 0.000000 3 6 0 -0.731455 0.592601 0.000000 4 6 0 -1.470074 -0.523088 0.000000 5 1 0 1.027391 -1.505763 0.000000 6 1 0 2.544698 -0.477279 0.000001 7 1 0 1.195489 1.565965 -0.000001 8 1 0 -1.195489 1.565965 0.000001 9 1 0 -2.544698 -0.477279 0.000000 10 1 0 -1.027391 -1.505763 -0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 20.2519406 6.1059648 4.6914819 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 71.0490875636 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sw4913\Desktop\Computational\Excercise 1 diene optimised.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) = 0.480177286717E-01 A.U. after 11 cycles NFock= 10 Conv=0.59D-08 -V/T= 1.0037 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 0.005077888 -0.000468715 0.004371899 2 6 -0.004912136 0.000583976 -0.004272509 3 6 -0.004516406 0.001827518 -0.004357374 4 6 0.004589463 -0.002003860 0.004476549 5 1 -0.003089884 -0.002353628 -0.001783112 6 1 -0.003815334 -0.001767362 -0.002580375 7 1 0.004157960 -0.004107184 0.004817478 8 1 0.005949180 0.001522127 0.004433517 9 1 -0.002201028 0.003306139 -0.002926363 10 1 -0.001239702 0.003460987 -0.002179710 ------------------------------------------------------------------- Cartesian Forces: Max 0.005949180 RMS 0.003538487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008531690 RMS 0.003653403 Search for a local minimum. Step number 2 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.85D-03 DEPred=-7.40D-03 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 2.35D-01 DXNew= 5.0454D-01 7.0616D-01 Trust test= 1.06D+00 RLast= 2.35D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01522 0.01522 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.12859 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16359 0.19950 0.22000 Eigenvalues --- 0.33461 0.36990 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.39217 0.53930 0.57558 RFO step: Lambda=-1.91613323D-03 EMin= 2.36824151D-03 Quartic linear search produced a step of 0.07292. Iteration 1 RMS(Cart)= 0.06082027 RMS(Int)= 0.00099808 Iteration 2 RMS(Cart)= 0.00114764 RMS(Int)= 0.00000039 Iteration 3 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52851 0.00311 -0.00237 0.00435 0.00198 2.53049 R2 2.03672 0.00147 0.00107 0.00497 0.00604 2.04276 R3 2.03259 0.00249 0.00077 0.00768 0.00845 2.04104 R4 2.76450 0.00853 -0.01062 0.02463 0.01401 2.77851 R5 2.03772 0.00757 0.00115 0.02249 0.02363 2.06135 R6 2.52851 0.00311 -0.00237 0.00435 0.00198 2.53049 R7 2.03772 0.00757 0.00115 0.02249 0.02363 2.06135 R8 2.03259 0.00249 0.00077 0.00768 0.00845 2.04104 R9 2.03672 0.00147 0.00107 0.00497 0.00604 2.04276 A1 2.13355 0.00256 0.00285 0.01851 0.02137 2.15491 A2 2.11298 0.00305 0.00136 0.02089 0.02225 2.13523 A3 2.03666 -0.00561 -0.00421 -0.03940 -0.04361 1.99304 A4 2.15558 0.00638 0.00446 0.03358 0.03804 2.19363 A5 2.11195 -0.00285 0.00128 -0.01268 -0.01140 2.10055 A6 2.01566 -0.00352 -0.00574 -0.02090 -0.02664 1.98901 A7 2.15558 0.00638 0.00446 0.03358 0.03804 2.19363 A8 2.01566 -0.00352 -0.00574 -0.02090 -0.02664 1.98901 A9 2.11195 -0.00285 0.00128 -0.01268 -0.01140 2.10055 A10 2.11298 0.00305 0.00136 0.02089 0.02225 2.13523 A11 2.13355 0.00256 0.00285 0.01851 0.02137 2.15491 A12 2.03666 -0.00561 -0.00421 -0.03940 -0.04361 1.99304 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 Item Value Threshold Converged? Maximum Force 0.008532 0.000450 NO RMS Force 0.003653 0.000300 NO Maximum Displacement 0.193895 0.001800 NO RMS Displacement 0.061164 0.001200 NO Predicted change in Energy=-1.040651D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.305566 0.840506 0.020692 2 6 0 -0.280817 1.381651 0.691643 3 6 0 0.164067 2.779806 0.596282 4 6 0 -0.387980 3.724240 -0.175995 5 1 0 -1.921442 1.393609 -0.674503 6 1 0 -1.586118 -0.196488 0.132447 7 1 0 0.307695 0.775572 1.381727 8 1 0 1.020670 3.016273 1.228900 9 1 0 -0.016040 4.737860 -0.204103 10 1 0 -1.236653 3.545719 -0.821290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339076 0.000000 3 C 2.500401 1.470324 0.000000 4 C 3.032585 2.500401 1.339076 0.000000 5 H 1.080982 2.134983 2.808164 2.834053 0.000000 6 H 1.080072 2.122977 3.483764 4.111299 1.814392 7 H 2.111692 1.090822 2.157430 3.406626 3.095012 8 H 3.406626 2.157430 1.090822 2.111692 3.861607 9 H 4.111299 3.483764 2.122977 1.080072 3.877609 10 H 2.834053 2.808164 2.134983 1.080982 2.263197 6 7 8 9 10 6 H 0.000000 7 H 2.468223 0.000000 8 H 4.280115 2.356360 0.000000 9 H 5.189046 4.280115 2.468223 0.000000 10 H 3.877609 3.861607 3.095012 1.814392 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 1.516292 -0.510874 0.000000 2 6 0 0.735162 0.576765 0.000000 3 6 0 -0.735162 0.576765 0.000000 4 6 0 -1.516292 -0.510874 0.000000 5 1 0 1.131598 -1.521088 0.000001 6 1 0 2.594523 -0.447836 0.000000 7 1 0 1.178180 1.573574 -0.000001 8 1 0 -1.178180 1.573574 0.000001 9 1 0 -2.594523 -0.447836 0.000001 10 1 0 -1.131598 -1.521088 -0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8016664 5.8024181 4.5368960 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6295441810 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sw4913\Desktop\Computational\Excercise 1 diene optimised.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) = 0.470247274698E-01 A.U. after 11 cycles NFock= 10 Conv=0.22D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004553726 0.003155946 0.002731780 2 6 -0.003704020 0.001007135 -0.003410171 3 6 -0.003739245 0.000896597 -0.003402574 4 6 0.002011013 -0.004834981 0.003276862 5 1 -0.000121571 -0.000917193 0.000203963 6 1 -0.000865967 0.000171151 -0.000775867 7 1 0.000810927 -0.001301720 0.001106002 8 1 0.001454948 0.000722187 0.000967930 9 1 -0.000836328 0.000264236 -0.000782237 10 1 0.000436517 0.000836641 0.000084310 ------------------------------------------------------------------- Cartesian Forces: Max 0.004834981 RMS 0.002166048 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004785186 RMS 0.001488345 Search for a local minimum. Step number 3 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -9.93D-04 DEPred=-1.04D-03 R= 9.54D-01 TightC=F SS= 1.41D+00 RLast= 1.09D-01 DXNew= 8.4853D-01 3.2614D-01 Trust test= 9.54D-01 RLast= 1.09D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01529 0.01529 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.10580 0.16000 0.16000 Eigenvalues --- 0.16000 0.16007 0.16512 0.22000 0.22529 Eigenvalues --- 0.33187 0.37104 0.37230 0.37230 0.37230 Eigenvalues --- 0.37268 0.38162 0.53930 0.63002 RFO step: Lambda=-2.09781122D-04 EMin= 2.36824151D-03 Quartic linear search produced a step of 0.00238. Iteration 1 RMS(Cart)= 0.00763970 RMS(Int)= 0.00004012 Iteration 2 RMS(Cart)= 0.00003704 RMS(Int)= 0.00000000 Iteration 3 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 2.53049 -0.00479 0.00000 -0.00902 -0.00901 2.52147 R2 2.04276 -0.00053 0.00001 -0.00063 -0.00062 2.04214 R3 2.04104 -0.00002 0.00002 0.00109 0.00111 2.04215 R4 2.77851 -0.00222 0.00003 -0.00658 -0.00655 2.77196 R5 2.06135 0.00186 0.00006 0.00833 0.00838 2.06974 R6 2.53049 -0.00479 0.00000 -0.00902 -0.00901 2.52147 R7 2.06135 0.00186 0.00006 0.00833 0.00838 2.06974 R8 2.04104 -0.00002 0.00002 0.00109 0.00111 2.04215 R9 2.04276 -0.00053 0.00001 -0.00063 -0.00062 2.04214 A1 2.15491 0.00027 0.00005 0.00460 0.00465 2.15956 A2 2.13523 0.00106 0.00005 0.00983 0.00988 2.14511 A3 1.99304 -0.00133 -0.00010 -0.01443 -0.01453 1.97851 A4 2.19363 -0.00167 0.00009 -0.00271 -0.00262 2.19100 A5 2.10055 0.00049 -0.00003 0.00017 0.00015 2.10069 A6 1.98901 0.00119 -0.00006 0.00254 0.00248 1.99149 A7 2.19363 -0.00167 0.00009 -0.00271 -0.00262 2.19100 A8 1.98901 0.00119 -0.00006 0.00254 0.00248 1.99149 A9 2.10055 0.00049 -0.00003 0.00017 0.00015 2.10069 A10 2.13523 0.00106 0.00005 0.00983 0.00988 2.14511 A11 2.15491 0.00027 0.00005 0.00460 0.00465 2.15956 A12 1.99304 -0.00133 -0.00010 -0.01443 -0.01453 1.97851 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.004785 0.000450 NO RMS Force 0.001488 0.000300 NO Maximum Displacement 0.017892 0.001800 NO RMS Displacement 0.007652 0.001200 NO Predicted change in Energy=-1.049592D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.301214 0.846963 0.022159 2 6 0 -0.279498 1.383096 0.692257 3 6 0 0.164336 2.777955 0.597121 4 6 0 -0.388083 3.716697 -0.173573 5 1 0 -1.918088 1.398094 -0.673209 6 1 0 -1.591913 -0.188765 0.125068 7 1 0 0.309856 0.772401 1.384575 8 1 0 1.024373 3.017946 1.231418 9 1 0 -0.025508 4.734041 -0.210695 10 1 0 -1.236444 3.540322 -0.819322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334306 0.000000 3 C 2.491415 1.466858 0.000000 4 C 3.017863 2.491415 1.334306 0.000000 5 H 1.080655 2.133002 2.802542 2.822494 0.000000 6 H 1.080661 2.124825 3.479751 4.097685 1.806034 7 H 2.111228 1.095259 2.159516 3.403502 3.096724 8 H 3.403502 2.159516 1.095259 2.111228 3.861295 9 H 4.097685 3.479751 2.124825 1.080661 3.863201 10 H 2.822494 2.802542 2.133002 1.080655 2.252805 6 7 8 9 10 6 H 0.000000 7 H 2.475262 0.000000 8 H 4.283918 2.361454 0.000000 9 H 5.176908 4.283918 2.475262 0.000000 10 H 3.863201 3.861295 3.096724 1.806034 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 1.508931 -0.509285 0.000000 2 6 0 0.733429 0.576518 0.000000 3 6 0 -0.733429 0.576518 0.000000 4 6 0 -1.508931 -0.509285 0.000000 5 1 0 1.126402 -1.519972 0.000001 6 1 0 2.588454 -0.459706 0.000000 7 1 0 1.180727 1.576276 -0.000001 8 1 0 -1.180727 1.576276 0.000001 9 1 0 -2.588454 -0.459706 0.000000 10 1 0 -1.126402 -1.519972 -0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8138156 5.8474319 4.5649541 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.7023973974 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sw4913\Desktop\Computational\Excercise 1 diene optimised.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) = 0.469255163987E-01 A.U. after 9 cycles NFock= 8 Conv=0.61D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000788420 -0.000330339 -0.000544778 2 6 0.000951307 -0.000587918 0.000985317 3 6 0.001154158 0.000049412 0.000941785 4 6 -0.000475319 0.000653559 -0.000611919 5 1 -0.000160714 -0.000177289 -0.000074520 6 1 -0.000199807 0.000135511 -0.000210953 7 1 -0.000149366 -0.000130444 -0.000080671 8 1 -0.000050138 0.000181471 -0.000101922 9 1 -0.000249497 -0.000020594 -0.000200286 10 1 -0.000032205 0.000226632 -0.000102052 ------------------------------------------------------------------- Cartesian Forces: Max 0.001154158 RMS 0.000480307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001446253 RMS 0.000470664 Search for a local minimum. Step number 4 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -9.92D-05 DEPred=-1.05D-04 R= 9.45D-01 TightC=F SS= 1.41D+00 RLast= 3.22D-02 DXNew= 8.4853D-01 9.6568D-02 Trust test= 9.45D-01 RLast= 3.22D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01528 0.01528 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.09766 0.16000 0.16000 Eigenvalues --- 0.16000 0.16017 0.16137 0.21727 0.22000 Eigenvalues --- 0.33854 0.36561 0.37230 0.37230 0.37230 Eigenvalues --- 0.37265 0.37399 0.53930 0.75437 RFO step: Lambda=-1.73101250D-05 EMin= 2.36824151D-03 Quartic linear search produced a step of -0.05344. Iteration 1 RMS(Cart)= 0.00436219 RMS(Int)= 0.00000737 Iteration 2 RMS(Cart)= 0.00001119 RMS(Int)= 0.00000000 Iteration 3 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 2.52147 0.00145 0.00048 0.00130 0.00178 2.52325 R2 2.04214 0.00005 0.00003 0.00000 0.00003 2.04218 R3 2.04215 -0.00010 -0.00006 -0.00023 -0.00029 2.04187 R4 2.77196 0.00115 0.00035 0.00207 0.00242 2.77438 R5 2.06974 -0.00006 -0.00045 0.00043 -0.00002 2.06972 R6 2.52147 0.00145 0.00048 0.00130 0.00178 2.52325 R7 2.06974 -0.00006 -0.00045 0.00043 -0.00002 2.06972 R8 2.04215 -0.00010 -0.00006 -0.00023 -0.00029 2.04187 R9 2.04214 0.00005 0.00003 0.00000 0.00003 2.04218 A1 2.15956 0.00013 -0.00025 0.00106 0.00081 2.16038 A2 2.14511 0.00025 -0.00053 0.00224 0.00171 2.14682 A3 1.97851 -0.00038 0.00078 -0.00330 -0.00252 1.97599 A4 2.19100 -0.00062 0.00014 -0.00334 -0.00320 2.18780 A5 2.10069 0.00010 -0.00001 0.00041 0.00041 2.10110 A6 1.99149 0.00052 -0.00013 0.00293 0.00280 1.99429 A7 2.19100 -0.00062 0.00014 -0.00334 -0.00320 2.18780 A8 1.99149 0.00052 -0.00013 0.00293 0.00280 1.99429 A9 2.10069 0.00010 -0.00001 0.00041 0.00041 2.10110 A10 2.14511 0.00025 -0.00053 0.00224 0.00171 2.14682 A11 2.15956 0.00013 -0.00025 0.00106 0.00081 2.16038 A12 1.97851 -0.00038 0.00078 -0.00330 -0.00252 1.97599 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 Item Value Threshold Converged? Maximum Force 0.001446 0.000450 NO RMS Force 0.000471 0.000300 NO Maximum Displacement 0.008773 0.001800 NO RMS Displacement 0.004367 0.001200 NO Predicted change in Energy=-8.962884D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.300636 0.849179 0.021902 2 6 0 -0.277457 1.381915 0.694345 3 6 0 0.166765 2.777991 0.599125 4 6 0 -0.388896 3.714541 -0.173532 5 1 0 -1.916124 1.402448 -0.673025 6 1 0 -1.595212 -0.185638 0.121290 7 1 0 0.310136 0.768801 1.386004 8 1 0 1.026729 3.020871 1.232402 9 1 0 -0.030150 4.732946 -0.214185 10 1 0 -1.237337 3.535694 -0.818526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335247 0.000000 3 C 2.491339 1.468138 0.000000 4 C 3.013264 2.491339 1.335247 0.000000 5 H 1.080673 2.134327 2.801591 2.815615 0.000000 6 H 1.080509 2.126522 3.480803 4.093106 1.804422 7 H 2.112302 1.095247 2.162540 3.405611 3.097957 8 H 3.405611 2.162540 1.095247 2.112302 3.861389 9 H 4.093106 3.480803 2.126522 1.080509 3.854821 10 H 2.815615 2.801591 2.134327 1.080673 2.243359 6 7 8 9 10 6 H 0.000000 7 H 2.478065 0.000000 8 H 4.288455 2.368316 0.000000 9 H 5.172468 4.288455 2.478065 0.000000 10 H 3.854821 3.861389 3.097957 1.804422 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 1.506632 -0.510421 0.000000 2 6 0 0.734069 0.578629 0.000000 3 6 0 -0.734069 0.578629 0.000000 4 6 0 -1.506632 -0.510421 0.000000 5 1 0 1.121680 -1.520207 0.000001 6 1 0 2.586234 -0.466158 0.000000 7 1 0 1.184158 1.577121 -0.000001 8 1 0 -1.184158 1.577121 0.000001 9 1 0 -2.586234 -0.466158 0.000000 10 1 0 -1.121680 -1.520207 -0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7243517 5.8590958 4.5677282 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6961511511 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sw4913\Desktop\Computational\Excercise 1 diene optimised.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) = 0.469150804671E-01 A.U. after 9 cycles NFock= 8 Conv=0.12D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000047355 0.000006231 0.000037236 2 6 0.000208999 -0.000215586 0.000245147 3 6 0.000304369 0.000084285 0.000224746 4 6 0.000036546 -0.000027690 0.000039566 5 1 -0.000053555 -0.000056968 -0.000025523 6 1 -0.000039400 0.000087457 -0.000061775 7 1 -0.000184741 0.000111748 -0.000190522 8 1 -0.000222686 -0.000007543 -0.000182400 9 1 -0.000084926 -0.000055659 -0.000052027 10 1 -0.000011961 0.000073724 -0.000034447 ------------------------------------------------------------------- Cartesian Forces: Max 0.000304369 RMS 0.000130798 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000281985 RMS 0.000095070 Search for a local minimum. Step number 5 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.04D-05 DEPred=-8.96D-06 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 8.29D-03 DXNew= 8.4853D-01 2.4882D-02 Trust test= 1.16D+00 RLast= 8.29D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00237 0.01527 0.01527 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.09309 0.15210 0.16000 Eigenvalues --- 0.16000 0.16000 0.16065 0.18972 0.22000 Eigenvalues --- 0.33967 0.37118 0.37230 0.37230 0.37230 Eigenvalues --- 0.37259 0.39300 0.53930 0.78413 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-6.43585044D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.19651 -0.19651 Iteration 1 RMS(Cart)= 0.00136515 RMS(Int)= 0.00000077 Iteration 2 RMS(Cart)= 0.00000101 RMS(Int)= 0.00000000 Iteration 3 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 2.52325 0.00005 0.00035 -0.00024 0.00011 2.52336 R2 2.04218 0.00002 0.00001 0.00004 0.00004 2.04222 R3 2.04187 -0.00008 -0.00006 -0.00021 -0.00027 2.04160 R4 2.77438 0.00007 0.00048 -0.00007 0.00040 2.77478 R5 2.06972 -0.00028 0.00000 -0.00086 -0.00086 2.06886 R6 2.52325 0.00005 0.00035 -0.00024 0.00011 2.52336 R7 2.06972 -0.00028 0.00000 -0.00086 -0.00086 2.06886 R8 2.04187 -0.00008 -0.00006 -0.00021 -0.00027 2.04160 R9 2.04218 0.00002 0.00001 0.00004 0.00004 2.04222 A1 2.16038 0.00005 0.00016 0.00029 0.00045 2.16082 A2 2.14682 0.00006 0.00034 0.00023 0.00057 2.14739 A3 1.97599 -0.00011 -0.00050 -0.00052 -0.00102 1.97497 A4 2.18780 -0.00015 -0.00063 -0.00037 -0.00100 2.18680 A5 2.10110 0.00001 0.00008 -0.00011 -0.00003 2.10107 A6 1.99429 0.00013 0.00055 0.00048 0.00103 1.99532 A7 2.18780 -0.00015 -0.00063 -0.00037 -0.00100 2.18680 A8 1.99429 0.00013 0.00055 0.00048 0.00103 1.99532 A9 2.10110 0.00001 0.00008 -0.00011 -0.00003 2.10107 A10 2.14682 0.00006 0.00034 0.00023 0.00057 2.14739 A11 2.16038 0.00005 0.00016 0.00029 0.00045 2.16082 A12 1.97599 -0.00011 -0.00050 -0.00052 -0.00102 1.97497 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000282 0.000450 YES RMS Force 0.000095 0.000300 YES Maximum Displacement 0.002836 0.001800 NO RMS Displacement 0.001365 0.001200 NO Predicted change in Energy=-7.383490D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.300242 0.850052 0.021939 2 6 0 -0.276786 1.381634 0.694995 3 6 0 0.167500 2.777913 0.599761 4 6 0 -0.389075 3.713612 -0.173372 5 1 0 -1.915420 1.403823 -0.672897 6 1 0 -1.596026 -0.184381 0.120196 7 1 0 0.309916 0.767885 1.386125 8 1 0 1.027080 3.021753 1.232401 9 1 0 -0.031582 4.732263 -0.215147 10 1 0 -1.237548 3.534193 -0.818203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335307 0.000000 3 C 2.490942 1.468351 0.000000 4 C 3.011370 2.490942 1.335307 0.000000 5 H 1.080696 2.134652 2.801131 2.813251 0.000000 6 H 1.080368 2.126780 3.480689 4.091121 1.803719 7 H 2.111957 1.094792 2.163068 3.405573 3.097759 8 H 3.405573 2.163068 1.094792 2.111957 3.860850 9 H 4.091121 3.480689 2.126780 1.080368 3.851869 10 H 2.813251 2.801131 2.134652 1.080696 2.240335 6 7 8 9 10 6 H 0.000000 7 H 2.478307 0.000000 8 H 4.289171 2.370206 0.000000 9 H 5.170429 4.289171 2.478307 0.000000 10 H 3.851869 3.860850 3.097759 1.803719 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 1.505685 -0.510645 0.000000 2 6 0 0.734175 0.579225 0.000000 3 6 0 -0.734175 0.579225 0.000001 4 6 0 -1.505685 -0.510645 0.000000 5 1 0 1.120168 -1.520239 0.000002 6 1 0 2.585214 -0.468080 0.000000 7 1 0 1.185103 1.576839 -0.000002 8 1 0 -1.185103 1.576839 0.000001 9 1 0 -2.585214 -0.468080 0.000000 10 1 0 -1.120168 -1.520239 -0.000002 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7040083 5.8643774 4.5699472 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.7005873029 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sw4913\Desktop\Computational\Excercise 1 diene optimised.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) = 0.469142394853E-01 A.U. after 8 cycles NFock= 7 Conv=0.56D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000036352 0.000009650 0.000026993 2 6 0.000051648 -0.000033850 0.000054182 3 6 0.000063851 0.000004308 0.000051512 4 6 0.000025227 -0.000025401 0.000029354 5 1 -0.000019318 -0.000008932 -0.000013078 6 1 -0.000009728 0.000009035 -0.000011091 7 1 -0.000047205 0.000061080 -0.000059509 8 1 -0.000076066 -0.000029550 -0.000053303 9 1 -0.000013596 -0.000003069 -0.000010246 10 1 -0.000011166 0.000016729 -0.000014814 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076066 RMS 0.000035885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000097107 RMS 0.000026586 Search for a local minimum. Step number 6 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -8.41D-07 DEPred=-7.38D-07 R= 1.14D+00 Trust test= 1.14D+00 RLast= 3.01D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00237 0.01526 0.01526 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.08808 0.15700 0.16000 Eigenvalues --- 0.16000 0.16000 0.16172 0.18630 0.22000 Eigenvalues --- 0.32357 0.37108 0.37230 0.37230 0.37230 Eigenvalues --- 0.37317 0.37587 0.53930 0.78548 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-4.26986194D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.27751 -0.32771 0.05020 Iteration 1 RMS(Cart)= 0.00010694 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 2.52336 -0.00001 -0.00006 0.00006 0.00000 2.52337 R2 2.04222 0.00001 0.00001 0.00004 0.00005 2.04227 R3 2.04160 -0.00001 -0.00006 0.00003 -0.00003 2.04157 R4 2.77478 -0.00004 -0.00001 -0.00006 -0.00007 2.77471 R5 2.06886 -0.00010 -0.00024 -0.00009 -0.00033 2.06853 R6 2.52336 -0.00001 -0.00006 0.00006 0.00000 2.52337 R7 2.06886 -0.00010 -0.00024 -0.00009 -0.00033 2.06853 R8 2.04160 -0.00001 -0.00006 0.00003 -0.00003 2.04157 R9 2.04222 0.00001 0.00001 0.00004 0.00005 2.04227 A1 2.16082 0.00002 0.00008 0.00007 0.00016 2.16098 A2 2.14739 0.00001 0.00007 0.00004 0.00012 2.14751 A3 1.97497 -0.00002 -0.00016 -0.00012 -0.00027 1.97470 A4 2.18680 0.00000 -0.00012 0.00006 -0.00005 2.18675 A5 2.10107 0.00001 -0.00003 0.00008 0.00005 2.10112 A6 1.99532 -0.00001 0.00014 -0.00015 0.00000 1.99532 A7 2.18680 0.00000 -0.00012 0.00006 -0.00005 2.18675 A8 1.99532 -0.00001 0.00014 -0.00015 0.00000 1.99532 A9 2.10107 0.00001 -0.00003 0.00008 0.00005 2.10112 A10 2.14739 0.00001 0.00007 0.00004 0.00012 2.14751 A11 2.16082 0.00002 0.00008 0.00007 0.00016 2.16098 A12 1.97497 -0.00002 -0.00016 -0.00012 -0.00027 1.97470 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 Item Value Threshold Converged? Maximum Force 0.000097 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.000208 0.001800 YES RMS Displacement 0.000107 0.001200 YES Predicted change in Energy=-4.173046D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3353 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0807 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0804 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4684 -DE/DX = 0.0 ! ! R5 R(2,7) 1.0948 -DE/DX = -0.0001 ! ! R6 R(3,4) 1.3353 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0948 -DE/DX = -0.0001 ! ! R8 R(4,9) 1.0804 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0807 -DE/DX = 0.0 ! ! A1 A(2,1,5) 123.8061 -DE/DX = 0.0 ! ! A2 A(2,1,6) 123.0364 -DE/DX = 0.0 ! ! A3 A(5,1,6) 113.1575 -DE/DX = 0.0 ! ! A4 A(1,2,3) 125.2943 -DE/DX = 0.0 ! ! A5 A(1,2,7) 120.3824 -DE/DX = 0.0 ! ! A6 A(3,2,7) 114.3233 -DE/DX = 0.0 ! ! A7 A(2,3,4) 125.2943 -DE/DX = 0.0 ! ! A8 A(2,3,8) 114.3233 -DE/DX = 0.0 ! ! A9 A(4,3,8) 120.3824 -DE/DX = 0.0 ! ! A10 A(3,4,9) 123.0364 -DE/DX = 0.0 ! ! A11 A(3,4,10) 123.8061 -DE/DX = 0.0 ! ! A12 A(9,4,10) 113.1575 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(5,1,2,7) -180.0 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(6,1,2,7) 0.0 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) -0.0001 -DE/DX = 0.0 ! ! D6 D(1,2,3,8) 179.9999 -DE/DX = 0.0 ! ! D7 D(7,2,3,4) 179.9999 -DE/DX = 0.0 ! ! D8 D(7,2,3,8) -0.0001 -DE/DX = 0.0 ! ! D9 D(2,3,4,9) 180.0 -DE/DX = 0.0 ! ! D10 D(2,3,4,10) 0.0 -DE/DX = 0.0 ! ! D11 D(8,3,4,9) 0.0 -DE/DX = 0.0 ! ! D12 D(8,3,4,10) -180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.300242 0.850052 0.021939 2 6 0 -0.276786 1.381634 0.694995 3 6 0 0.167500 2.777913 0.599761 4 6 0 -0.389075 3.713612 -0.173372 5 1 0 -1.915420 1.403823 -0.672897 6 1 0 -1.596026 -0.184381 0.120196 7 1 0 0.309916 0.767885 1.386125 8 1 0 1.027080 3.021753 1.232401 9 1 0 -0.031582 4.732263 -0.215147 10 1 0 -1.237548 3.534193 -0.818203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335307 0.000000 3 C 2.490942 1.468351 0.000000 4 C 3.011370 2.490942 1.335307 0.000000 5 H 1.080696 2.134652 2.801131 2.813251 0.000000 6 H 1.080368 2.126780 3.480689 4.091121 1.803719 7 H 2.111957 1.094792 2.163068 3.405573 3.097759 8 H 3.405573 2.163068 1.094792 2.111957 3.860850 9 H 4.091121 3.480689 2.126780 1.080368 3.851869 10 H 2.813251 2.801131 2.134652 1.080696 2.240335 6 7 8 9 10 6 H 0.000000 7 H 2.478307 0.000000 8 H 4.289171 2.370206 0.000000 9 H 5.170429 4.289171 2.478307 0.000000 10 H 3.851869 3.860850 3.097759 1.803719 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 1.505685 -0.510645 0.000000 2 6 0 0.734175 0.579225 0.000000 3 6 0 -0.734175 0.579225 0.000001 4 6 0 -1.505685 -0.510645 0.000000 5 1 0 1.120168 -1.520239 0.000002 6 1 0 2.585214 -0.468080 0.000000 7 1 0 1.185103 1.576839 -0.000002 8 1 0 -1.185103 1.576839 0.000001 9 1 0 -2.585214 -0.468080 0.000000 10 1 0 -1.120168 -1.520239 -0.000002 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7040083 5.8643774 4.5699472 ********************************************************************** 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 -- -1.03443 -0.94036 -0.80963 -0.67666 -0.62061 Alpha occ. eigenvalues -- -0.55078 -0.52090 -0.45601 -0.43939 -0.43741 Alpha occ. eigenvalues -- -0.35168 Alpha virt. eigenvalues -- 0.01103 0.07396 0.16137 0.18987 0.21339 Alpha virt. eigenvalues -- 0.21557 0.21592 0.23005 0.23271 0.23402 Alpha virt. eigenvalues -- 0.24473 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03443 -0.94036 -0.80963 -0.67666 -0.62061 1 1 C 1S 0.37194 0.47545 0.36561 -0.23637 0.05422 2 1PX -0.11231 -0.02031 0.09068 -0.13514 0.36357 3 1PY 0.10744 0.10579 -0.14002 0.32955 0.13869 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 5 2 C 1S 0.50457 0.32705 -0.29127 0.30670 -0.01055 6 1PX -0.05708 0.22296 0.22201 0.16550 0.30703 7 1PY -0.09629 -0.10782 -0.24409 0.13906 0.30637 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.50457 -0.32705 -0.29127 -0.30670 -0.01055 10 1PX 0.05708 0.22296 -0.22201 0.16550 -0.30703 11 1PY -0.09629 0.10782 -0.24409 -0.13906 0.30637 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.37194 -0.47545 0.36561 0.23637 0.05422 14 1PX 0.11231 -0.02031 -0.09068 -0.13514 -0.36357 15 1PY 0.10744 -0.10579 -0.14002 -0.32955 0.13869 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.15112 0.16815 0.23396 -0.26254 -0.14142 18 6 H 1S 0.12404 0.21220 0.21788 -0.19465 0.26267 19 7 H 1S 0.17933 0.14402 -0.20638 0.26393 0.26154 20 8 H 1S 0.17933 -0.14402 -0.20638 -0.26393 0.26154 21 9 H 1S 0.12404 -0.21220 0.21788 0.19465 0.26267 22 10 H 1S 0.15112 -0.16815 0.23396 0.26254 -0.14142 6 7 8 9 10 O O O O O Eigenvalues -- -0.55078 -0.52090 -0.45601 -0.43939 -0.43741 1 1 C 1S -0.01543 -0.04072 0.03631 0.00189 0.00000 2 1PX -0.11875 0.49605 0.11054 -0.32813 0.00000 3 1PY 0.44648 0.03489 0.39248 -0.12051 0.00000 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.43716 5 2 C 1S 0.01049 -0.04943 -0.08355 -0.05111 0.00000 6 1PX 0.29680 0.01394 0.00451 0.42190 0.00000 7 1PY -0.31293 0.28805 -0.35727 0.14983 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.55578 9 3 C 1S 0.01049 0.04943 0.08355 -0.05111 0.00000 10 1PX -0.29680 0.01394 0.00451 -0.42190 0.00000 11 1PY -0.31293 -0.28805 0.35727 0.14983 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.55578 13 4 C 1S -0.01543 0.04072 -0.03631 0.00189 0.00000 14 1PX 0.11875 0.49605 0.11054 0.32813 0.00000 15 1PY 0.44648 -0.03489 -0.39248 -0.12051 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.43716 17 5 H 1S -0.28163 -0.15363 -0.28817 0.20858 0.00000 18 6 H 1S -0.08498 0.33756 0.11951 -0.27502 0.00000 19 7 H 1S -0.11685 0.16703 -0.31695 0.23579 0.00000 20 8 H 1S -0.11685 -0.16703 0.31695 0.23579 0.00000 21 9 H 1S -0.08498 -0.33756 -0.11951 -0.27502 0.00000 22 10 H 1S -0.28163 0.15363 0.28817 0.20858 0.00000 11 12 13 14 15 O V V V V Eigenvalues -- -0.35168 0.01103 0.07396 0.16137 0.18987 1 1 C 1S 0.00000 0.00000 0.00000 0.01008 0.09272 2 1PX 0.00000 0.00000 0.00000 0.14126 -0.02299 3 1PY 0.00000 0.00000 0.00000 0.00649 0.32176 4 1PZ 0.56535 0.55578 -0.42472 0.00000 0.00000 5 2 C 1S 0.00000 0.00000 0.00000 -0.27643 0.02242 6 1PX 0.00000 0.00000 0.00000 0.58436 -0.01537 7 1PY 0.00000 0.00000 0.00000 0.02499 0.40276 8 1PZ 0.42472 -0.43716 0.56535 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.27643 0.02242 10 1PX 0.00000 0.00000 0.00000 0.58436 0.01537 11 1PY 0.00000 0.00000 0.00000 -0.02499 0.40276 12 1PZ -0.42472 -0.43716 -0.56535 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 -0.01008 0.09272 14 1PX 0.00000 0.00000 0.00000 0.14126 0.02299 15 1PY 0.00000 0.00000 0.00000 -0.00649 0.32176 16 1PZ -0.56535 0.55578 0.42472 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.09286 0.24176 18 6 H 1S 0.00000 0.00000 0.00000 -0.22256 -0.08029 19 7 H 1S 0.00000 0.00000 0.00000 -0.05688 -0.39937 20 8 H 1S 0.00000 0.00000 0.00000 0.05688 -0.39937 21 9 H 1S 0.00000 0.00000 0.00000 0.22256 -0.08029 22 10 H 1S 0.00000 0.00000 0.00000 -0.09286 0.24176 16 17 18 19 20 V V V V V Eigenvalues -- 0.21339 0.21557 0.21592 0.23005 0.23271 1 1 C 1S 0.13020 0.16655 -0.11838 0.42466 -0.19101 2 1PX -0.16608 -0.16580 0.44910 0.05160 -0.37584 3 1PY -0.08609 0.42976 -0.08762 -0.17573 -0.07586 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 5 2 C 1S -0.34827 -0.29947 0.25766 -0.01752 -0.04058 6 1PX -0.00632 -0.15502 0.16027 -0.03833 0.23903 7 1PY -0.22196 0.31662 -0.16308 0.14133 0.13288 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.34827 0.29947 0.25766 -0.01752 0.04058 10 1PX -0.00632 -0.15502 -0.16027 0.03833 0.23903 11 1PY 0.22196 -0.31662 -0.16308 0.14133 -0.13288 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S -0.13020 -0.16655 -0.11838 0.42466 0.19101 14 1PX -0.16608 -0.16580 -0.44910 -0.05160 -0.37584 15 1PY 0.08609 -0.42976 -0.08762 -0.17573 0.07586 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S -0.26033 0.21392 0.18221 -0.39278 -0.05621 18 6 H 1S 0.06455 -0.00020 -0.33822 -0.32304 0.46042 19 7 H 1S 0.45334 0.01870 -0.10181 -0.07577 -0.15786 20 8 H 1S -0.45334 -0.01870 -0.10181 -0.07577 0.15786 21 9 H 1S -0.06455 0.00020 -0.33822 -0.32304 -0.46042 22 10 H 1S 0.26033 -0.21392 0.18221 -0.39278 0.05621 21 22 V V Eigenvalues -- 0.23402 0.24473 1 1 C 1S 0.14785 -0.36582 2 1PX 0.14257 0.08222 3 1PY 0.30604 0.16446 4 1PZ 0.00000 0.00000 5 2 C 1S -0.30091 -0.02263 6 1PX -0.24436 0.00021 7 1PY -0.09016 -0.30104 8 1PZ 0.00000 0.00000 9 3 C 1S -0.30091 0.02263 10 1PX 0.24436 0.00021 11 1PY -0.09016 0.30104 12 1PZ 0.00000 0.00000 13 4 C 1S 0.14785 0.36582 14 1PX -0.14257 0.08222 15 1PY 0.30604 -0.16446 16 1PZ 0.00000 0.00000 17 5 H 1S 0.18354 0.41333 18 6 H 1S -0.24514 0.15220 19 7 H 1S 0.33465 0.21732 20 8 H 1S 0.33465 -0.21732 21 9 H 1S -0.24514 -0.15220 22 10 H 1S 0.18354 -0.41333 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12018 2 1PX 0.03682 1.10351 3 1PY -0.05118 0.05238 1.07861 4 1PZ 0.00000 0.00000 0.00000 1.02144 5 2 C 1S 0.32466 -0.30647 0.41106 0.00000 1.10542 6 1PX 0.27858 -0.10998 0.33484 0.00000 0.01492 7 1PY -0.42433 0.34971 -0.37441 0.00000 0.06267 8 1PZ 0.00000 0.00000 0.00000 0.96615 0.00000 9 3 C 1S -0.00325 0.02089 0.00643 0.00000 0.26362 10 1PX -0.01264 0.03207 -0.01330 0.00000 0.47552 11 1PY 0.01100 0.00253 0.00860 0.00000 -0.02934 12 1PZ 0.00000 0.00000 0.00000 0.00570 0.00000 13 4 C 1S -0.01940 0.01241 0.00787 0.00000 -0.00325 14 1PX -0.01241 0.00432 0.00364 0.00000 -0.02089 15 1PY 0.00787 -0.00364 -0.02159 0.00000 0.00643 16 1PZ 0.00000 0.00000 0.00000 -0.25702 0.00000 17 5 H 1S 0.55322 -0.31633 -0.74841 0.00000 0.00425 18 6 H 1S 0.55666 0.80863 0.06287 0.00000 -0.01490 19 7 H 1S -0.00909 0.00393 -0.02501 0.00000 0.56166 20 8 H 1S 0.03979 -0.03298 0.04040 0.00000 -0.02344 21 9 H 1S 0.00667 -0.00198 -0.00507 0.00000 0.05298 22 10 H 1S 0.00204 -0.01234 0.00034 0.00000 -0.02032 6 7 8 9 10 6 1PX 0.98043 7 1PY 0.03418 1.04933 8 1PZ 0.00000 0.00000 0.97856 9 3 C 1S -0.47552 -0.02934 0.00000 1.10542 10 1PX -0.67116 -0.02866 0.00000 -0.01492 0.98043 11 1PY 0.02866 0.08301 0.00000 0.06267 -0.03418 12 1PZ 0.00000 0.00000 0.25702 0.00000 0.00000 13 4 C 1S 0.01264 0.01100 0.00000 0.32466 -0.27858 14 1PX 0.03207 -0.00253 0.00000 0.30647 -0.10998 15 1PY 0.01330 0.00860 0.00000 0.41106 -0.33484 16 1PZ 0.00000 0.00000 0.00570 0.00000 0.00000 17 5 H 1S -0.01018 0.01692 0.00000 -0.02032 -0.02741 18 6 H 1S 0.00206 0.01065 0.00000 0.05298 0.07932 19 7 H 1S 0.33148 0.73531 0.00000 -0.02344 -0.02472 20 8 H 1S 0.02472 0.00522 0.00000 0.56166 -0.33148 21 9 H 1S -0.07932 -0.00771 0.00000 -0.01490 -0.00206 22 10 H 1S 0.02741 0.00067 0.00000 0.00425 0.01018 11 12 13 14 15 11 1PY 1.04933 12 1PZ 0.00000 0.97856 13 4 C 1S -0.42433 0.00000 1.12018 14 1PX -0.34971 0.00000 -0.03682 1.10351 15 1PY -0.37441 0.00000 -0.05118 -0.05238 1.07861 16 1PZ 0.00000 0.96615 0.00000 0.00000 0.00000 17 5 H 1S 0.00067 0.00000 0.00204 0.01234 0.00034 18 6 H 1S -0.00771 0.00000 0.00667 0.00198 -0.00507 19 7 H 1S 0.00522 0.00000 0.03979 0.03298 0.04040 20 8 H 1S 0.73531 0.00000 -0.00909 -0.00393 -0.02501 21 9 H 1S 0.01065 0.00000 0.55666 -0.80863 0.06287 22 10 H 1S 0.01692 0.00000 0.55322 0.31633 -0.74841 16 17 18 19 20 16 1PZ 1.02144 17 5 H 1S 0.00000 0.84848 18 6 H 1S 0.00000 -0.00074 0.85173 19 7 H 1S 0.00000 0.08904 -0.02250 0.86232 20 8 H 1S 0.00000 0.00664 -0.01326 -0.01269 0.86232 21 9 H 1S 0.00000 -0.00268 0.00713 -0.01326 -0.02250 22 10 H 1S 0.00000 0.03309 -0.00268 0.00664 0.08904 21 22 21 9 H 1S 0.85173 22 10 H 1S -0.00074 0.84848 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12018 2 1PX 0.00000 1.10351 3 1PY 0.00000 0.00000 1.07861 4 1PZ 0.00000 0.00000 0.00000 1.02144 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.10542 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.98043 7 1PY 0.00000 1.04933 8 1PZ 0.00000 0.00000 0.97856 9 3 C 1S 0.00000 0.00000 0.00000 1.10542 10 1PX 0.00000 0.00000 0.00000 0.00000 0.98043 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 1.04933 12 1PZ 0.00000 0.97856 13 4 C 1S 0.00000 0.00000 1.12018 14 1PX 0.00000 0.00000 0.00000 1.10351 15 1PY 0.00000 0.00000 0.00000 0.00000 1.07861 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.02144 17 5 H 1S 0.00000 0.84848 18 6 H 1S 0.00000 0.00000 0.85173 19 7 H 1S 0.00000 0.00000 0.00000 0.86232 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.86232 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 0.85173 22 10 H 1S 0.00000 0.84848 Gross orbital populations: 1 1 1 C 1S 1.12018 2 1PX 1.10351 3 1PY 1.07861 4 1PZ 1.02144 5 2 C 1S 1.10542 6 1PX 0.98043 7 1PY 1.04933 8 1PZ 0.97856 9 3 C 1S 1.10542 10 1PX 0.98043 11 1PY 1.04933 12 1PZ 0.97856 13 4 C 1S 1.12018 14 1PX 1.10351 15 1PY 1.07861 16 1PZ 1.02144 17 5 H 1S 0.84848 18 6 H 1S 0.85173 19 7 H 1S 0.86232 20 8 H 1S 0.86232 21 9 H 1S 0.85173 22 10 H 1S 0.84848 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.323740 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.113730 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.113730 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.323740 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.848475 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851730 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.862325 0.000000 0.000000 0.000000 8 H 0.000000 0.862325 0.000000 0.000000 9 H 0.000000 0.000000 0.851730 0.000000 10 H 0.000000 0.000000 0.000000 0.848475 Mulliken charges: 1 1 C -0.323740 2 C -0.113730 3 C -0.113730 4 C -0.323740 5 H 0.151525 6 H 0.148270 7 H 0.137675 8 H 0.137675 9 H 0.148270 10 H 0.151525 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023946 2 C 0.023946 3 C 0.023946 4 C -0.023946 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0732 Z= 0.0000 Tot= 0.0732 N-N= 7.070058730291D+01 E-N=-1.145166582020D+02 KE=-1.311494736693D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034433 -1.014434 2 O -0.940362 -0.918025 3 O -0.809634 -0.795560 4 O -0.676662 -0.666207 5 O -0.620607 -0.584028 6 O -0.550785 -0.482112 7 O -0.520898 -0.489662 8 O -0.456013 -0.443482 9 O -0.439392 -0.426621 10 O -0.437407 -0.402448 11 O -0.351677 -0.334895 12 V 0.011033 -0.246705 13 V 0.073961 -0.204910 14 V 0.161368 -0.165058 15 V 0.189868 -0.192092 16 V 0.213389 -0.227184 17 V 0.215571 -0.130116 18 V 0.215923 -0.165454 19 V 0.230048 -0.221607 20 V 0.232714 -0.178880 21 V 0.234021 -0.179247 22 V 0.244735 -0.191821 Total kinetic energy from orbitals=-1.311494736693D+01 1|1| IMPERIAL COLLEGE-CHWS-105|FOpt|RPM6|ZDO|C4H6|SW4913|08-Feb-2017|0 ||# opt=noeigen freq pm6 geom=connectivity gfprint integral=grid=ultra fine pop=full||Title Card Required||0,1|C,-1.300241923,0.850052265,0.0 219394026|C,-0.2767863124,1.3816343893,0.694994761|C,0.1674998226,2.77 7913003,0.599761392|C,-0.3890752506,3.7136123927,-0.1733720358|H,-1.91 54199613,1.4038228379,-0.6728968355|H,-1.5960261862,-0.1843814113,0.12 01958428|H,0.309916256,0.7678850971,1.3861254235|H,1.0270804111,3.0217 529952,1.2324010684|H,-0.0315818887,4.7322629878,-0.215147031|H,-1.237 5476726,3.5341930514,-0.8182026438||Version=EM64W-G09RevD.01|State=1-A |HF=0.0469142|RMSD=5.607e-009|RMSF=3.588e-005|Dipole=0.0208708,-0.0053 38,0.0191026|PG=C01 [X(C4H6)]||@ You never know when you're making a memory. -- Rickie Lee Jones Job cpu time: 0 days 0 hours 0 minutes 16.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 08 22:06:30 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=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=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sw4913\Desktop\Computational\Excercise 1 diene optimised.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.300241923,0.850052265,0.0219394026 C,0,-0.2767863124,1.3816343893,0.694994761 C,0,0.1674998226,2.777913003,0.599761392 C,0,-0.3890752506,3.7136123927,-0.1733720358 H,0,-1.9154199613,1.4038228379,-0.6728968355 H,0,-1.5960261862,-0.1843814113,0.1201958428 H,0,0.309916256,0.7678850971,1.3861254235 H,0,1.0270804111,3.0217529952,1.2324010684 H,0,-0.0315818887,4.7322629878,-0.215147031 H,0,-1.2375476726,3.5341930514,-0.8182026438 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3353 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.0807 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.0804 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4684 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.0948 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3353 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.0948 calculate D2E/DX2 analytically ! ! R8 R(4,9) 1.0804 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0807 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 123.8061 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 123.0364 calculate D2E/DX2 analytically ! ! A3 A(5,1,6) 113.1575 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 125.2943 calculate D2E/DX2 analytically ! ! A5 A(1,2,7) 120.3824 calculate D2E/DX2 analytically ! ! A6 A(3,2,7) 114.3233 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 125.2943 calculate D2E/DX2 analytically ! ! A8 A(2,3,8) 114.3233 calculate D2E/DX2 analytically ! ! A9 A(4,3,8) 120.3824 calculate D2E/DX2 analytically ! ! A10 A(3,4,9) 123.0364 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 123.8061 calculate D2E/DX2 analytically ! ! A12 A(9,4,10) 113.1575 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,7) 180.0 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,3) -180.0 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,7) 0.0 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,4) -0.0001 calculate D2E/DX2 analytically ! ! D6 D(1,2,3,8) 179.9999 calculate D2E/DX2 analytically ! ! D7 D(7,2,3,4) 179.9999 calculate D2E/DX2 analytically ! ! D8 D(7,2,3,8) -0.0001 calculate D2E/DX2 analytically ! ! D9 D(2,3,4,9) -180.0 calculate D2E/DX2 analytically ! ! D10 D(2,3,4,10) 0.0 calculate D2E/DX2 analytically ! ! D11 D(8,3,4,9) 0.0 calculate D2E/DX2 analytically ! ! D12 D(8,3,4,10) 180.0 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 -1.300242 0.850052 0.021939 2 6 0 -0.276786 1.381634 0.694995 3 6 0 0.167500 2.777913 0.599761 4 6 0 -0.389075 3.713612 -0.173372 5 1 0 -1.915420 1.403823 -0.672897 6 1 0 -1.596026 -0.184381 0.120196 7 1 0 0.309916 0.767885 1.386125 8 1 0 1.027080 3.021753 1.232401 9 1 0 -0.031582 4.732263 -0.215147 10 1 0 -1.237548 3.534193 -0.818203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335307 0.000000 3 C 2.490942 1.468351 0.000000 4 C 3.011370 2.490942 1.335307 0.000000 5 H 1.080696 2.134652 2.801131 2.813251 0.000000 6 H 1.080368 2.126780 3.480689 4.091121 1.803719 7 H 2.111957 1.094792 2.163068 3.405573 3.097759 8 H 3.405573 2.163068 1.094792 2.111957 3.860850 9 H 4.091121 3.480689 2.126780 1.080368 3.851869 10 H 2.813251 2.801131 2.134652 1.080696 2.240335 6 7 8 9 10 6 H 0.000000 7 H 2.478307 0.000000 8 H 4.289171 2.370206 0.000000 9 H 5.170429 4.289171 2.478307 0.000000 10 H 3.851869 3.860850 3.097759 1.803719 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 1.505685 -0.510645 0.000000 2 6 0 0.734175 0.579225 0.000000 3 6 0 -0.734175 0.579225 0.000001 4 6 0 -1.505685 -0.510645 0.000000 5 1 0 1.120168 -1.520239 0.000002 6 1 0 2.585214 -0.468080 0.000000 7 1 0 1.185103 1.576839 -0.000002 8 1 0 -1.185103 1.576839 0.000001 9 1 0 -2.585214 -0.468080 0.000000 10 1 0 -1.120168 -1.520239 -0.000002 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7040083 5.8643774 4.5699472 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.845332071352 -0.964979626365 0.000000496274 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 1.387390265576 1.094576901444 -0.000000862182 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -1.387390265629 1.094576901493 0.000001001324 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -2.845332071334 -0.964979626355 -0.000000486236 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 2.116809998763 -2.872835462723 0.000003088195 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 4.885347117094 -0.884542571874 -0.000000460248 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H7 Shell 7 S 6 bf 19 - 19 2.239520034028 2.979794384096 -0.000002954138 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 20 - 20 -2.239520034051 2.979794384161 0.000002546338 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 -4.885347117049 -0.884542572257 -0.000000063021 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 -2.116809998578 -2.872835462705 -0.000003052207 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 70.7005873029 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sw4913\Desktop\Computational\Excercise 1 diene optimised.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) = 0.469142394855E-01 A.U. after 2 cycles NFock= 1 Conv=0.65D-09 -V/T= 1.0036 Range of M.O.s used for correlation: 1 22 NBasis= 22 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 22 NOA= 11 NOB= 11 NVA= 11 NVB= 11 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=871888. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 33 RMS=3.80D-01 Max=3.51D+00 NDo= 33 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 33 RMS=4.52D-02 Max=2.54D-01 NDo= 33 LinEq1: Iter= 2 NonCon= 33 RMS=7.70D-03 Max=3.24D-02 NDo= 33 LinEq1: Iter= 3 NonCon= 33 RMS=9.27D-04 Max=3.80D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 33 RMS=7.46D-05 Max=2.93D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 33 RMS=9.07D-06 Max=3.29D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 27 RMS=7.41D-07 Max=3.24D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 8 RMS=7.70D-08 Max=3.32D-07 NDo= 33 LinEq1: Iter= 8 NonCon= 0 RMS=7.20D-09 Max=3.25D-08 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 32.80 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 -- -1.03443 -0.94036 -0.80963 -0.67666 -0.62061 Alpha occ. eigenvalues -- -0.55078 -0.52090 -0.45601 -0.43939 -0.43741 Alpha occ. eigenvalues -- -0.35168 Alpha virt. eigenvalues -- 0.01103 0.07396 0.16137 0.18987 0.21339 Alpha virt. eigenvalues -- 0.21557 0.21592 0.23005 0.23271 0.23402 Alpha virt. eigenvalues -- 0.24473 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03443 -0.94036 -0.80963 -0.67666 -0.62061 1 1 C 1S 0.37194 0.47545 0.36561 -0.23637 0.05422 2 1PX -0.11231 -0.02031 0.09068 -0.13514 0.36357 3 1PY 0.10744 0.10579 -0.14002 0.32955 0.13869 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 5 2 C 1S 0.50457 0.32705 -0.29127 0.30670 -0.01055 6 1PX -0.05708 0.22296 0.22201 0.16550 0.30703 7 1PY -0.09629 -0.10782 -0.24409 0.13906 0.30637 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.50457 -0.32705 -0.29127 -0.30670 -0.01055 10 1PX 0.05708 0.22296 -0.22201 0.16550 -0.30703 11 1PY -0.09629 0.10782 -0.24409 -0.13906 0.30637 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.37194 -0.47545 0.36561 0.23637 0.05422 14 1PX 0.11231 -0.02031 -0.09068 -0.13514 -0.36357 15 1PY 0.10744 -0.10579 -0.14002 -0.32955 0.13869 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.15112 0.16815 0.23396 -0.26254 -0.14142 18 6 H 1S 0.12404 0.21220 0.21788 -0.19465 0.26267 19 7 H 1S 0.17933 0.14402 -0.20638 0.26393 0.26154 20 8 H 1S 0.17933 -0.14402 -0.20638 -0.26393 0.26154 21 9 H 1S 0.12404 -0.21220 0.21788 0.19465 0.26267 22 10 H 1S 0.15112 -0.16815 0.23396 0.26254 -0.14142 6 7 8 9 10 O O O O O Eigenvalues -- -0.55078 -0.52090 -0.45601 -0.43939 -0.43741 1 1 C 1S -0.01543 -0.04072 0.03631 0.00189 0.00000 2 1PX -0.11875 0.49605 0.11054 -0.32813 0.00000 3 1PY 0.44648 0.03489 0.39248 -0.12051 0.00000 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.43716 5 2 C 1S 0.01049 -0.04943 -0.08355 -0.05111 0.00000 6 1PX 0.29680 0.01394 0.00451 0.42190 0.00000 7 1PY -0.31293 0.28805 -0.35727 0.14983 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.55578 9 3 C 1S 0.01049 0.04943 0.08355 -0.05111 0.00000 10 1PX -0.29680 0.01394 0.00451 -0.42190 0.00000 11 1PY -0.31293 -0.28805 0.35727 0.14983 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.55578 13 4 C 1S -0.01543 0.04072 -0.03631 0.00189 0.00000 14 1PX 0.11875 0.49605 0.11054 0.32813 0.00000 15 1PY 0.44648 -0.03489 -0.39248 -0.12051 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.43716 17 5 H 1S -0.28163 -0.15363 -0.28817 0.20858 0.00000 18 6 H 1S -0.08498 0.33756 0.11951 -0.27502 0.00000 19 7 H 1S -0.11685 0.16703 -0.31695 0.23579 0.00000 20 8 H 1S -0.11685 -0.16703 0.31695 0.23579 0.00000 21 9 H 1S -0.08498 -0.33756 -0.11951 -0.27502 0.00000 22 10 H 1S -0.28163 0.15363 0.28817 0.20858 0.00000 11 12 13 14 15 O V V V V Eigenvalues -- -0.35168 0.01103 0.07396 0.16137 0.18987 1 1 C 1S 0.00000 0.00000 0.00000 0.01008 0.09272 2 1PX 0.00000 0.00000 0.00000 0.14126 -0.02299 3 1PY 0.00000 0.00000 0.00000 0.00649 0.32176 4 1PZ 0.56535 0.55578 -0.42472 0.00000 0.00000 5 2 C 1S 0.00000 0.00000 0.00000 -0.27643 0.02242 6 1PX 0.00000 0.00000 0.00000 0.58436 -0.01537 7 1PY 0.00000 0.00000 0.00000 0.02499 0.40276 8 1PZ 0.42472 -0.43716 0.56535 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.27643 0.02242 10 1PX 0.00000 0.00000 0.00000 0.58436 0.01537 11 1PY 0.00000 0.00000 0.00000 -0.02499 0.40276 12 1PZ -0.42472 -0.43716 -0.56535 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 -0.01008 0.09272 14 1PX 0.00000 0.00000 0.00000 0.14126 0.02299 15 1PY 0.00000 0.00000 0.00000 -0.00649 0.32176 16 1PZ -0.56535 0.55578 0.42472 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.09286 0.24176 18 6 H 1S 0.00000 0.00000 0.00000 -0.22256 -0.08029 19 7 H 1S 0.00000 0.00000 0.00000 -0.05688 -0.39937 20 8 H 1S 0.00000 0.00000 0.00000 0.05688 -0.39937 21 9 H 1S 0.00000 0.00000 0.00000 0.22256 -0.08029 22 10 H 1S 0.00000 0.00000 0.00000 -0.09286 0.24176 16 17 18 19 20 V V V V V Eigenvalues -- 0.21339 0.21557 0.21592 0.23005 0.23271 1 1 C 1S 0.13020 0.16655 -0.11838 0.42466 -0.19101 2 1PX -0.16608 -0.16580 0.44910 0.05160 -0.37584 3 1PY -0.08609 0.42976 -0.08762 -0.17573 -0.07586 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 5 2 C 1S -0.34827 -0.29947 0.25766 -0.01752 -0.04058 6 1PX -0.00632 -0.15502 0.16027 -0.03833 0.23903 7 1PY -0.22196 0.31662 -0.16308 0.14133 0.13288 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.34827 0.29947 0.25766 -0.01752 0.04058 10 1PX -0.00632 -0.15502 -0.16027 0.03833 0.23903 11 1PY 0.22196 -0.31662 -0.16308 0.14133 -0.13288 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S -0.13020 -0.16655 -0.11838 0.42466 0.19101 14 1PX -0.16608 -0.16580 -0.44910 -0.05160 -0.37584 15 1PY 0.08609 -0.42976 -0.08762 -0.17573 0.07586 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S -0.26033 0.21392 0.18221 -0.39278 -0.05621 18 6 H 1S 0.06455 -0.00020 -0.33822 -0.32304 0.46042 19 7 H 1S 0.45334 0.01870 -0.10181 -0.07577 -0.15786 20 8 H 1S -0.45334 -0.01870 -0.10181 -0.07577 0.15786 21 9 H 1S -0.06455 0.00020 -0.33822 -0.32304 -0.46042 22 10 H 1S 0.26033 -0.21392 0.18221 -0.39278 0.05621 21 22 V V Eigenvalues -- 0.23402 0.24473 1 1 C 1S 0.14785 -0.36582 2 1PX 0.14257 0.08222 3 1PY 0.30604 0.16446 4 1PZ 0.00000 0.00000 5 2 C 1S -0.30091 -0.02263 6 1PX -0.24436 0.00021 7 1PY -0.09016 -0.30104 8 1PZ 0.00000 0.00000 9 3 C 1S -0.30091 0.02263 10 1PX 0.24436 0.00021 11 1PY -0.09016 0.30104 12 1PZ 0.00000 0.00000 13 4 C 1S 0.14785 0.36582 14 1PX -0.14257 0.08222 15 1PY 0.30604 -0.16446 16 1PZ 0.00000 0.00000 17 5 H 1S 0.18354 0.41333 18 6 H 1S -0.24514 0.15220 19 7 H 1S 0.33465 0.21732 20 8 H 1S 0.33465 -0.21732 21 9 H 1S -0.24514 -0.15220 22 10 H 1S 0.18354 -0.41333 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12018 2 1PX 0.03682 1.10351 3 1PY -0.05118 0.05238 1.07861 4 1PZ 0.00000 0.00000 0.00000 1.02144 5 2 C 1S 0.32466 -0.30647 0.41106 0.00000 1.10542 6 1PX 0.27858 -0.10998 0.33484 0.00000 0.01492 7 1PY -0.42433 0.34971 -0.37441 0.00000 0.06267 8 1PZ 0.00000 0.00000 0.00000 0.96615 0.00000 9 3 C 1S -0.00325 0.02089 0.00643 0.00000 0.26362 10 1PX -0.01264 0.03207 -0.01330 0.00000 0.47552 11 1PY 0.01100 0.00253 0.00860 0.00000 -0.02934 12 1PZ 0.00000 0.00000 0.00000 0.00570 0.00000 13 4 C 1S -0.01940 0.01241 0.00787 0.00000 -0.00325 14 1PX -0.01241 0.00432 0.00364 0.00000 -0.02089 15 1PY 0.00787 -0.00364 -0.02159 0.00000 0.00643 16 1PZ 0.00000 0.00000 0.00000 -0.25702 0.00000 17 5 H 1S 0.55322 -0.31633 -0.74841 0.00000 0.00425 18 6 H 1S 0.55666 0.80863 0.06287 0.00000 -0.01490 19 7 H 1S -0.00909 0.00393 -0.02501 0.00000 0.56166 20 8 H 1S 0.03979 -0.03298 0.04040 0.00000 -0.02344 21 9 H 1S 0.00667 -0.00198 -0.00507 0.00000 0.05298 22 10 H 1S 0.00204 -0.01234 0.00034 0.00000 -0.02032 6 7 8 9 10 6 1PX 0.98043 7 1PY 0.03418 1.04933 8 1PZ 0.00000 0.00000 0.97856 9 3 C 1S -0.47552 -0.02934 0.00000 1.10542 10 1PX -0.67116 -0.02866 0.00000 -0.01492 0.98043 11 1PY 0.02866 0.08301 0.00000 0.06267 -0.03418 12 1PZ 0.00000 0.00000 0.25702 0.00000 0.00000 13 4 C 1S 0.01264 0.01100 0.00000 0.32466 -0.27858 14 1PX 0.03207 -0.00253 0.00000 0.30647 -0.10998 15 1PY 0.01330 0.00860 0.00000 0.41106 -0.33484 16 1PZ 0.00000 0.00000 0.00570 0.00000 0.00000 17 5 H 1S -0.01018 0.01692 0.00000 -0.02032 -0.02741 18 6 H 1S 0.00206 0.01065 0.00000 0.05298 0.07932 19 7 H 1S 0.33148 0.73531 0.00000 -0.02344 -0.02472 20 8 H 1S 0.02472 0.00522 0.00000 0.56166 -0.33148 21 9 H 1S -0.07932 -0.00771 0.00000 -0.01490 -0.00206 22 10 H 1S 0.02741 0.00067 0.00000 0.00425 0.01018 11 12 13 14 15 11 1PY 1.04933 12 1PZ 0.00000 0.97856 13 4 C 1S -0.42433 0.00000 1.12018 14 1PX -0.34971 0.00000 -0.03682 1.10351 15 1PY -0.37441 0.00000 -0.05118 -0.05238 1.07861 16 1PZ 0.00000 0.96615 0.00000 0.00000 0.00000 17 5 H 1S 0.00067 0.00000 0.00204 0.01234 0.00034 18 6 H 1S -0.00771 0.00000 0.00667 0.00198 -0.00507 19 7 H 1S 0.00522 0.00000 0.03979 0.03298 0.04040 20 8 H 1S 0.73531 0.00000 -0.00909 -0.00393 -0.02501 21 9 H 1S 0.01065 0.00000 0.55666 -0.80863 0.06287 22 10 H 1S 0.01692 0.00000 0.55322 0.31633 -0.74841 16 17 18 19 20 16 1PZ 1.02144 17 5 H 1S 0.00000 0.84848 18 6 H 1S 0.00000 -0.00074 0.85173 19 7 H 1S 0.00000 0.08904 -0.02250 0.86232 20 8 H 1S 0.00000 0.00664 -0.01326 -0.01269 0.86232 21 9 H 1S 0.00000 -0.00268 0.00713 -0.01326 -0.02250 22 10 H 1S 0.00000 0.03309 -0.00268 0.00664 0.08904 21 22 21 9 H 1S 0.85173 22 10 H 1S -0.00074 0.84848 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12018 2 1PX 0.00000 1.10351 3 1PY 0.00000 0.00000 1.07861 4 1PZ 0.00000 0.00000 0.00000 1.02144 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.10542 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.98043 7 1PY 0.00000 1.04933 8 1PZ 0.00000 0.00000 0.97856 9 3 C 1S 0.00000 0.00000 0.00000 1.10542 10 1PX 0.00000 0.00000 0.00000 0.00000 0.98043 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 1.04933 12 1PZ 0.00000 0.97856 13 4 C 1S 0.00000 0.00000 1.12018 14 1PX 0.00000 0.00000 0.00000 1.10351 15 1PY 0.00000 0.00000 0.00000 0.00000 1.07861 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.02144 17 5 H 1S 0.00000 0.84848 18 6 H 1S 0.00000 0.00000 0.85173 19 7 H 1S 0.00000 0.00000 0.00000 0.86232 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.86232 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 0.85173 22 10 H 1S 0.00000 0.84848 Gross orbital populations: 1 1 1 C 1S 1.12018 2 1PX 1.10351 3 1PY 1.07861 4 1PZ 1.02144 5 2 C 1S 1.10542 6 1PX 0.98043 7 1PY 1.04933 8 1PZ 0.97856 9 3 C 1S 1.10542 10 1PX 0.98043 11 1PY 1.04933 12 1PZ 0.97856 13 4 C 1S 1.12018 14 1PX 1.10351 15 1PY 1.07861 16 1PZ 1.02144 17 5 H 1S 0.84848 18 6 H 1S 0.85173 19 7 H 1S 0.86232 20 8 H 1S 0.86232 21 9 H 1S 0.85173 22 10 H 1S 0.84848 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.323740 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.113730 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.113730 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.323740 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.848475 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851730 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.862325 0.000000 0.000000 0.000000 8 H 0.000000 0.862325 0.000000 0.000000 9 H 0.000000 0.000000 0.851730 0.000000 10 H 0.000000 0.000000 0.000000 0.848475 Mulliken charges: 1 1 C -0.323740 2 C -0.113730 3 C -0.113730 4 C -0.323740 5 H 0.151525 6 H 0.148270 7 H 0.137675 8 H 0.137675 9 H 0.148270 10 H 0.151525 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023946 2 C 0.023946 3 C 0.023946 4 C -0.023946 APT charges: 1 1 C -0.417555 2 C -0.088049 3 C -0.088049 4 C -0.417555 5 H 0.158491 6 H 0.198340 7 H 0.148770 8 H 0.148770 9 H 0.198340 10 H 0.158491 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.060723 2 C 0.060721 3 C 0.060721 4 C -0.060723 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0732 Z= 0.0000 Tot= 0.0732 N-N= 7.070058730291D+01 E-N=-1.145166582048D+02 KE=-1.311494736459D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034433 -1.014434 2 O -0.940362 -0.918025 3 O -0.809634 -0.795560 4 O -0.676662 -0.666207 5 O -0.620607 -0.584028 6 O -0.550785 -0.482112 7 O -0.520898 -0.489662 8 O -0.456013 -0.443482 9 O -0.439392 -0.426621 10 O -0.437407 -0.402448 11 O -0.351677 -0.334895 12 V 0.011033 -0.246705 13 V 0.073961 -0.204910 14 V 0.161368 -0.165058 15 V 0.189868 -0.192092 16 V 0.213389 -0.227184 17 V 0.215571 -0.130116 18 V 0.215923 -0.165454 19 V 0.230048 -0.221607 20 V 0.232714 -0.178880 21 V 0.234021 -0.179247 22 V 0.244735 -0.191821 Total kinetic energy from orbitals=-1.311494736459D+01 Exact polarizability: 52.718 0.000 38.974 0.000 0.000 6.698 Approx polarizability: 31.958 0.000 31.704 0.000 0.000 4.226 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -81.5287 -0.1223 -0.0097 -0.0009 4.8734 5.6601 Low frequencies --- 9.8594 283.3614 479.5029 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 1.6621784 1.5545636 6.0202755 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 -- -81.5256 283.3614 479.5028 Red. masses -- 1.5051 2.5507 1.1348 Frc consts -- 0.0059 0.1207 0.1537 IR Inten -- 0.0000 0.5846 7.9232 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.08 0.24 0.07 0.00 0.00 0.00 -0.04 2 6 0.00 0.00 -0.13 0.00 -0.10 0.00 0.00 0.00 0.07 3 6 0.00 0.00 0.13 0.00 -0.10 0.00 0.00 0.00 0.07 4 6 0.00 0.00 -0.08 -0.24 0.07 0.00 0.00 0.00 -0.04 5 1 0.00 0.00 0.46 0.49 -0.02 0.00 0.00 0.00 0.39 6 1 0.00 0.00 -0.11 0.23 0.35 0.00 0.00 0.00 -0.54 7 1 0.00 0.00 -0.50 -0.11 -0.03 0.00 0.00 0.00 -0.22 8 1 0.00 0.00 0.50 0.11 -0.03 0.00 0.00 0.00 -0.22 9 1 0.00 0.00 0.11 -0.23 0.35 0.00 0.00 0.00 -0.54 10 1 0.00 0.00 -0.46 -0.49 -0.02 0.00 0.00 0.00 0.39 4 5 6 A A A Frequencies -- 559.2261 680.7573 910.6017 Red. masses -- 2.3533 1.3048 1.5082 Frc consts -- 0.4336 0.3563 0.7368 IR Inten -- 0.1802 0.0000 4.4396 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.06 0.00 0.00 0.00 -0.01 -0.12 -0.02 0.00 2 6 0.13 0.19 0.00 0.00 0.00 0.12 -0.08 -0.01 0.00 3 6 0.13 -0.19 0.00 0.00 0.00 -0.12 0.08 -0.01 0.00 4 6 -0.08 -0.06 0.00 0.00 0.00 0.01 0.12 -0.02 0.00 5 1 -0.48 0.19 0.00 0.00 0.00 0.40 0.37 -0.16 0.00 6 1 -0.08 -0.35 0.00 0.00 0.00 -0.56 -0.11 0.55 0.00 7 1 0.04 0.20 0.00 0.00 0.00 0.12 0.03 -0.05 0.00 8 1 0.04 -0.20 0.00 0.00 0.00 -0.12 -0.03 -0.05 0.00 9 1 -0.08 0.35 0.00 0.00 0.00 0.56 0.11 0.55 0.00 10 1 -0.48 -0.19 0.00 0.00 0.00 -0.40 -0.37 -0.16 0.00 7 8 9 A A A Frequencies -- 937.9561 985.8425 1041.9560 Red. masses -- 1.1600 1.4432 1.3555 Frc consts -- 0.6013 0.8264 0.8671 IR Inten -- 40.5703 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 0.12 2 6 0.00 0.00 0.08 0.00 0.00 -0.14 0.00 0.00 -0.04 3 6 0.00 0.00 0.08 0.00 0.00 0.14 0.00 0.00 0.04 4 6 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 -0.12 5 1 0.00 0.00 -0.25 0.00 0.00 0.20 0.00 0.00 -0.51 6 1 0.00 0.00 0.21 0.00 0.00 -0.06 0.00 0.00 -0.48 7 1 0.00 0.00 -0.62 0.00 0.00 0.66 0.00 0.00 -0.02 8 1 0.00 0.00 -0.62 0.00 0.00 -0.66 0.00 0.00 0.02 9 1 0.00 0.00 0.21 0.00 0.00 0.06 0.00 0.00 0.48 10 1 0.00 0.00 -0.25 0.00 0.00 -0.20 0.00 0.00 0.51 10 11 12 A A A Frequencies -- 1043.9759 1048.8935 1132.8974 Red. masses -- 1.5816 1.3259 1.7299 Frc consts -- 1.0156 0.8594 1.3081 IR Inten -- 28.3798 157.4723 0.2455 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.04 0.00 0.00 0.00 0.12 0.02 -0.07 0.00 2 6 -0.07 -0.08 0.00 0.00 0.00 -0.03 0.14 0.09 0.00 3 6 -0.07 0.08 0.00 0.00 0.00 -0.03 -0.14 0.09 0.00 4 6 0.12 -0.04 0.00 0.00 0.00 0.12 -0.02 -0.07 0.00 5 1 -0.37 0.17 0.00 0.00 0.00 -0.51 0.31 -0.15 0.00 6 1 0.09 -0.50 0.00 0.00 0.00 -0.47 0.04 0.02 0.00 7 1 -0.23 0.01 0.00 0.00 0.00 -0.05 0.57 -0.13 0.00 8 1 -0.23 -0.01 0.00 0.00 0.00 -0.05 -0.57 -0.13 0.00 9 1 0.09 0.50 0.00 0.00 0.00 -0.47 -0.04 0.02 0.00 10 1 -0.37 -0.17 0.00 0.00 0.00 -0.51 -0.31 -0.15 0.00 13 14 15 A A A Frequencies -- 1268.7965 1299.6389 1330.9441 Red. masses -- 1.1185 1.2637 1.1004 Frc consts -- 1.0609 1.2576 1.1485 IR Inten -- 0.5113 0.0127 10.2102 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 0.00 0.02 0.05 0.00 0.02 -0.04 0.00 2 6 -0.04 -0.02 0.00 -0.08 -0.05 0.00 0.03 -0.03 0.00 3 6 -0.04 0.02 0.00 0.08 -0.05 0.00 0.03 0.03 0.00 4 6 0.01 -0.06 0.00 -0.02 0.05 0.00 0.02 0.04 0.00 5 1 -0.22 0.14 0.00 -0.31 0.16 0.00 -0.45 0.14 0.00 6 1 0.00 0.10 0.00 0.00 0.11 0.00 0.00 0.49 0.00 7 1 0.58 -0.28 0.00 0.52 -0.30 0.00 -0.19 0.07 0.00 8 1 0.58 0.28 0.00 -0.52 -0.30 0.00 -0.19 -0.07 0.00 9 1 0.00 -0.10 0.00 0.00 0.11 0.00 0.00 -0.49 0.00 10 1 -0.22 -0.14 0.00 0.31 0.16 0.00 -0.45 -0.14 0.00 16 17 18 A A A Frequencies -- 1351.6166 1774.6599 1778.2227 Red. masses -- 1.2910 9.0347 8.1746 Frc consts -- 1.3896 16.7647 15.2296 IR Inten -- 31.9587 0.2050 0.1425 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.07 0.00 0.22 -0.30 0.00 -0.22 0.31 0.00 2 6 -0.09 -0.01 0.00 -0.36 0.30 0.00 0.25 -0.35 0.00 3 6 0.09 -0.01 0.00 0.36 0.30 0.00 0.25 0.35 0.00 4 6 0.02 0.07 0.00 -0.22 -0.30 0.00 -0.22 -0.31 0.00 5 1 0.42 -0.11 0.00 -0.12 -0.19 0.00 0.12 0.18 0.00 6 1 -0.01 -0.53 0.00 0.19 -0.01 0.00 -0.20 -0.05 0.00 7 1 0.12 -0.08 0.00 -0.03 0.22 0.00 -0.29 -0.05 0.00 8 1 -0.12 -0.08 0.00 0.03 0.22 0.00 -0.29 0.05 0.00 9 1 0.01 -0.53 0.00 -0.19 -0.01 0.00 -0.20 0.05 0.00 10 1 -0.42 -0.11 0.00 0.12 -0.19 0.00 0.12 -0.18 0.00 19 20 21 A A A Frequencies -- 2719.6125 2722.3060 2744.3977 Red. masses -- 1.0794 1.0846 1.0824 Frc consts -- 4.7038 4.7358 4.8034 IR Inten -- 30.8065 0.9774 49.2486 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 0.00 -0.04 -0.03 0.00 -0.03 -0.02 0.00 2 6 0.01 0.02 0.00 0.00 0.02 0.00 -0.02 -0.04 0.00 3 6 0.01 -0.02 0.00 0.00 0.02 0.00 -0.02 0.04 0.00 4 6 -0.04 0.03 0.00 0.04 -0.03 0.00 -0.03 0.02 0.00 5 1 0.13 0.41 0.00 0.14 0.44 0.00 0.07 0.24 0.00 6 1 0.38 -0.01 0.00 0.43 -0.01 0.00 0.30 -0.01 0.00 7 1 -0.16 -0.37 0.00 -0.13 -0.29 0.00 0.23 0.54 0.00 8 1 -0.16 0.37 0.00 0.13 -0.29 0.00 0.23 -0.54 0.00 9 1 0.38 0.01 0.00 -0.43 -0.01 0.00 0.30 0.01 0.00 10 1 0.13 -0.41 0.00 -0.14 0.44 0.00 0.07 -0.24 0.00 22 23 24 A A A Frequencies -- 2753.8023 2782.6857 2789.2470 Red. masses -- 1.0852 1.0552 1.0544 Frc consts -- 4.8486 4.8140 4.8329 IR Inten -- 134.5399 141.8532 73.9155 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 0.00 -0.03 0.04 0.00 0.03 -0.04 0.00 2 6 -0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.03 -0.02 0.00 -0.03 -0.04 0.00 -0.03 -0.04 0.00 5 1 0.06 0.20 0.00 -0.18 -0.46 0.00 0.17 0.46 0.00 6 1 0.23 0.00 0.00 0.50 0.02 0.00 -0.51 -0.02 0.00 7 1 0.26 0.58 0.00 -0.02 -0.04 0.00 0.01 0.02 0.00 8 1 -0.26 0.58 0.00 -0.02 0.04 0.00 -0.01 0.02 0.00 9 1 -0.23 0.00 0.00 0.50 -0.02 0.00 0.51 -0.02 0.00 10 1 -0.06 0.20 0.00 -0.18 0.46 0.00 -0.17 0.46 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 54.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 87.16869 307.74643 394.91511 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.99363 0.28145 0.21932 Rotational constants (GHZ): 20.70401 5.86438 4.56995 1 imaginary frequencies ignored. Zero-point vibrational energy 205882.7 (Joules/Mol) 49.20715 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 407.69 689.90 804.60 979.46 1310.15 (Kelvin) 1349.51 1418.41 1499.14 1502.05 1509.12 1629.98 1825.51 1869.89 1914.93 1944.67 2553.34 2558.46 3912.91 3916.79 3948.57 3962.10 4003.66 4013.10 Zero-point correction= 0.078417 (Hartree/Particle) Thermal correction to Energy= 0.082533 Thermal correction to Enthalpy= 0.083477 Thermal correction to Gibbs Free Energy= 0.052312 Sum of electronic and zero-point Energies= 0.125331 Sum of electronic and thermal Energies= 0.129447 Sum of electronic and thermal Enthalpies= 0.130391 Sum of electronic and thermal Free Energies= 0.099226 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 51.790 14.151 65.592 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 23.875 Vibrational 50.013 8.189 3.833 Vibration 1 0.682 1.704 1.513 Vibration 2 0.836 1.296 0.711 Vibration 3 0.915 1.120 0.525 Q Log10(Q) Ln(Q) Total Bot 0.867208D-24 -24.061877 -55.404519 Total V=0 0.101665D+13 12.007170 27.647530 Vib (Bot) 0.150708D-35 -35.821864 -82.482890 Vib (Bot) 1 0.677295D+00 -0.169222 -0.389648 Vib (Bot) 2 0.348940D+00 -0.457249 -1.052854 Vib (Bot) 3 0.278134D+00 -0.555746 -1.279654 Vib (V=0) 0.176678D+01 0.247183 0.569159 Vib (V=0) 1 0.134186D+01 0.127707 0.294057 Vib (V=0) 2 0.110972D+01 0.045214 0.104108 Vib (V=0) 3 0.107215D+01 0.030257 0.069668 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.368447D+05 4.566375 10.514467 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000036352 0.000009650 0.000026993 2 6 0.000051647 -0.000033850 0.000054182 3 6 0.000063851 0.000004308 0.000051511 4 6 0.000025227 -0.000025401 0.000029354 5 1 -0.000019318 -0.000008932 -0.000013078 6 1 -0.000009727 0.000009035 -0.000011091 7 1 -0.000047205 0.000061080 -0.000059509 8 1 -0.000076065 -0.000029550 -0.000053303 9 1 -0.000013596 -0.000003069 -0.000010246 10 1 -0.000011166 0.000016730 -0.000014814 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076065 RMS 0.000035885 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000097106 RMS 0.000026586 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00095 0.01859 0.02024 0.02610 0.02668 Eigenvalues --- 0.04665 0.04665 0.08556 0.08612 0.10523 Eigenvalues --- 0.10527 0.11166 0.11552 0.13745 0.16948 Eigenvalues --- 0.26849 0.26928 0.27677 0.27882 0.28076 Eigenvalues --- 0.28148 0.43037 0.77065 0.78354 Eigenvalue 1 is -9.48D-04 should be greater than 0.000000 Eigenvector: D5 D7 D6 D8 D2 1 -0.51728 -0.49949 -0.49949 -0.48171 -0.02237 D12 D11 D4 D9 D3 1 -0.02237 -0.01126 -0.01126 0.00753 0.00753 Angle between quadratic step and forces= 30.12 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00010921 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 2.52336 -0.00001 0.00000 -0.00002 -0.00002 2.52334 R2 2.04222 0.00001 0.00000 0.00006 0.00006 2.04228 R3 2.04160 -0.00001 0.00000 -0.00002 -0.00002 2.04158 R4 2.77478 -0.00004 0.00000 -0.00002 -0.00002 2.77476 R5 2.06886 -0.00010 0.00000 -0.00036 -0.00036 2.06849 R6 2.52336 -0.00001 0.00000 -0.00002 -0.00002 2.52334 R7 2.06886 -0.00010 0.00000 -0.00036 -0.00036 2.06849 R8 2.04160 -0.00001 0.00000 -0.00002 -0.00002 2.04158 R9 2.04222 0.00001 0.00000 0.00006 0.00006 2.04228 A1 2.16082 0.00002 0.00000 0.00017 0.00017 2.16099 A2 2.14739 0.00001 0.00000 0.00012 0.00012 2.14751 A3 1.97497 -0.00002 0.00000 -0.00029 -0.00029 1.97469 A4 2.18680 0.00000 0.00000 -0.00004 -0.00004 2.18676 A5 2.10107 0.00001 0.00000 0.00009 0.00009 2.10116 A6 1.99532 -0.00001 0.00000 -0.00005 -0.00005 1.99527 A7 2.18680 0.00000 0.00000 -0.00004 -0.00004 2.18676 A8 1.99532 -0.00001 0.00000 -0.00005 -0.00005 1.99527 A9 2.10107 0.00001 0.00000 0.00009 0.00009 2.10116 A10 2.14739 0.00001 0.00000 0.00012 0.00012 2.14751 A11 2.16082 0.00002 0.00000 0.00017 0.00017 2.16099 A12 1.97497 -0.00002 0.00000 -0.00029 -0.00029 1.97469 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000097 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.000257 0.001800 YES RMS Displacement 0.000109 0.001200 YES Predicted change in Energy=-4.861330D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3353 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0807 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0804 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4684 -DE/DX = 0.0 ! ! R5 R(2,7) 1.0948 -DE/DX = -0.0001 ! ! R6 R(3,4) 1.3353 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0948 -DE/DX = -0.0001 ! ! R8 R(4,9) 1.0804 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0807 -DE/DX = 0.0 ! ! A1 A(2,1,5) 123.8061 -DE/DX = 0.0 ! ! A2 A(2,1,6) 123.0364 -DE/DX = 0.0 ! ! A3 A(5,1,6) 113.1575 -DE/DX = 0.0 ! ! A4 A(1,2,3) 125.2943 -DE/DX = 0.0 ! ! A5 A(1,2,7) 120.3824 -DE/DX = 0.0 ! ! A6 A(3,2,7) 114.3233 -DE/DX = 0.0 ! ! A7 A(2,3,4) 125.2943 -DE/DX = 0.0 ! ! A8 A(2,3,8) 114.3233 -DE/DX = 0.0 ! ! A9 A(4,3,8) 120.3824 -DE/DX = 0.0 ! ! A10 A(3,4,9) 123.0364 -DE/DX = 0.0 ! ! A11 A(3,4,10) 123.8061 -DE/DX = 0.0 ! ! A12 A(9,4,10) 113.1575 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(5,1,2,7) 180.0 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) -180.0 -DE/DX = 0.0 ! ! D4 D(6,1,2,7) 0.0 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) -0.0001 -DE/DX = 0.0 ! ! D6 D(1,2,3,8) 179.9999 -DE/DX = 0.0 ! ! D7 D(7,2,3,4) 179.9999 -DE/DX = 0.0 ! ! D8 D(7,2,3,8) -0.0001 -DE/DX = 0.0 ! ! D9 D(2,3,4,9) -180.0 -DE/DX = 0.0 ! ! D10 D(2,3,4,10) 0.0 -DE/DX = 0.0 ! ! D11 D(8,3,4,9) 0.0 -DE/DX = 0.0 ! ! D12 D(8,3,4,10) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-105|Freq|RPM6|ZDO|C4H6|SW4913|08-Feb-2017|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,-1.300241923,0.850052265,0.0219394026|C,-0.27678 63124,1.3816343893,0.694994761|C,0.1674998226,2.777913003,0.599761392| C,-0.3890752506,3.7136123927,-0.1733720358|H,-1.9154199613,1.403822837 9,-0.6728968355|H,-1.5960261862,-0.1843814113,0.1201958428|H,0.3099162 56,0.7678850971,1.3861254235|H,1.0270804111,3.0217529952,1.2324010684| H,-0.0315818887,4.7322629878,-0.215147031|H,-1.2375476726,3.5341930514 ,-0.8182026438||Version=EM64W-G09RevD.01|State=1-A|HF=0.0469142|RMSD=6 .463e-010|RMSF=3.588e-005|ZeroPoint=0.0784166|Thermal=0.082533|Dipole= 0.0208708,-0.005338,0.0191026|DipoleDeriv=-0.3952642,-0.0753279,0.0305 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-- Rickie Lee Jones Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 08 22:06:35 2017.