Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6980. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 19-Nov-2017 ****************************************** %nprocshared=6 Will use up to 6 processors via shared memory. %chk=\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex1\diene_orbital_pm6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity gfprint integral=grid=ultrafine pop=f ull ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.98142 0.29412 0. H -2.75025 0.82728 -0.51917 C -1.98142 -1.24588 0. H -2.90913 -1.77905 0. C -1.01101 0.97636 0.65529 H -1.01101 2.04636 0.65529 H -0.24218 0.4432 1.17446 C -0.81048 -1.92813 0. H 0.12038 -1.40048 0. H -0.81684 -2.99811 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.54 estimate D2E/DX2 ! ! R3 R(1,5) 1.3552 estimate D2E/DX2 ! ! R4 R(3,4) 1.07 estimate D2E/DX2 ! ! R5 R(3,8) 1.3552 estimate D2E/DX2 ! ! R6 R(5,6) 1.07 estimate D2E/DX2 ! ! R7 R(5,7) 1.07 estimate D2E/DX2 ! ! R8 R(8,9) 1.07 estimate D2E/DX2 ! ! R9 R(8,10) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.8865 estimate D2E/DX2 ! ! A2 A(2,1,5) 119.8865 estimate D2E/DX2 ! ! A3 A(3,1,5) 120.227 estimate D2E/DX2 ! ! A4 A(1,3,4) 119.8865 estimate D2E/DX2 ! ! A5 A(1,3,8) 120.2269 estimate D2E/DX2 ! ! A6 A(4,3,8) 119.8866 estimate D2E/DX2 ! ! A7 A(1,5,6) 120.227 estimate D2E/DX2 ! ! A8 A(1,5,7) 119.8865 estimate D2E/DX2 ! ! A9 A(6,5,7) 119.8865 estimate D2E/DX2 ! ! A10 A(3,8,9) 120.227 estimate D2E/DX2 ! ! A11 A(3,8,10) 119.8865 estimate D2E/DX2 ! ! A12 A(9,8,10) 119.8866 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -34.03 estimate D2E/DX2 ! ! D2 D(2,1,3,8) 145.97 estimate D2E/DX2 ! ! D3 D(5,1,3,4) 145.97 estimate D2E/DX2 ! ! D4 D(5,1,3,8) -34.03 estimate D2E/DX2 ! ! D5 D(2,1,5,6) 0.0 estimate D2E/DX2 ! ! D6 D(2,1,5,7) 180.0 estimate D2E/DX2 ! ! D7 D(3,1,5,6) 180.0 estimate D2E/DX2 ! ! D8 D(3,1,5,7) 0.0 estimate D2E/DX2 ! ! D9 D(1,3,8,9) 0.0 estimate D2E/DX2 ! ! D10 D(1,3,8,10) 180.0 estimate D2E/DX2 ! ! D11 D(4,3,8,9) 180.0 estimate D2E/DX2 ! ! D12 D(4,3,8,10) 0.0 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 -1.981424 0.294118 0.000000 2 1 0 -2.750255 0.827282 -0.519169 3 6 0 -1.981424 -1.245882 0.000000 4 1 0 -2.909129 -1.779045 0.000000 5 6 0 -1.011010 0.976362 0.655292 6 1 0 -1.011010 2.046362 0.655292 7 1 0 -0.242179 0.443198 1.174461 8 6 0 -0.810479 -1.928125 0.000000 9 1 0 0.120377 -1.400483 0.000000 10 1 0 -0.816837 -2.998106 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 C 1.540000 2.271265 0.000000 4 H 2.271264 2.662277 1.070000 0.000000 5 C 1.355201 2.103938 2.511868 3.409477 0.000000 6 H 2.107480 2.427033 3.494279 4.320417 1.070000 7 H 2.103938 3.050630 2.693942 3.664743 1.070000 8 C 2.511867 3.409477 1.355200 2.103938 2.984236 9 H 2.699859 3.670558 2.107479 3.053067 2.712717 10 H 3.492134 4.317549 2.103937 2.421528 4.032804 6 7 8 9 10 6 H 0.000000 7 H 1.852234 0.000000 8 C 4.033134 2.706565 0.000000 9 H 3.686487 2.215844 1.070000 0.000000 10 H 5.090557 3.681326 1.070000 1.852234 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.759752 0.597160 0.125883 2 1 0 -1.241288 1.484302 0.480852 3 6 0 0.759561 0.596972 -0.125692 4 1 0 1.241333 1.484026 -0.480558 5 6 0 -1.488955 -0.522419 -0.100773 6 1 0 -2.544581 -0.522288 0.074023 7 1 0 -1.007419 -1.409561 -0.455742 8 6 0 1.488463 -0.522829 0.100834 9 1 0 1.012288 -1.412897 0.455707 10 1 0 2.543768 -0.516881 -0.075794 --------------------------------------------------------------------- Rotational constants (GHZ): 19.7342972 5.8245102 4.6217383 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.435723065411 1.128469658646 0.237883662870 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 -2.345694746530 2.804924069277 0.908678552666 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C3 Shell 3 SP 6 bf 6 - 9 1.435361382908 1.128113225449 -0.237522878077 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H4 Shell 4 S 6 bf 10 - 10 2.345779676189 2.804402053790 -0.908122710221 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 C5 Shell 5 SP 6 bf 11 - 14 -2.813717452644 -0.987229751145 -0.190432463107 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 H6 Shell 6 S 6 bf 15 - 15 -4.808561842060 -0.986982099508 0.139882471187 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 16 - 16 -1.903745770625 -2.663684179847 -0.861227347449 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C8 Shell 8 SP 6 bf 17 - 20 2.812787840272 -0.988004513424 0.190547742114 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 21 - 21 1.912946452113 -2.669988644032 0.861161899313 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 4.807024000165 -0.976762916829 -0.143229248289 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 70.5620491728 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) = 0.547025011415E-01 A.U. after 13 cycles NFock= 12 Conv=0.42D-08 -V/T= 1.0042 ********************************************************************** 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 -- -1.02608 -0.93800 -0.79084 -0.68500 -0.62334 Alpha occ. eigenvalues -- -0.53656 -0.53177 -0.47345 -0.44254 -0.41528 Alpha occ. eigenvalues -- -0.35678 Alpha virt. eigenvalues -- 0.01541 0.05975 0.14680 0.19415 0.20834 Alpha virt. eigenvalues -- 0.21571 0.21766 0.23158 0.23499 0.23809 Alpha virt. eigenvalues -- 0.24555 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.02608 -0.93800 -0.79084 -0.68500 -0.62334 1 1 C 1S 0.48274 0.33305 -0.32526 0.31262 0.01127 2 1PX 0.03743 -0.21177 -0.19166 -0.14874 0.32610 3 1PY -0.10787 -0.10678 -0.23408 0.15736 -0.24521 4 1PZ -0.03060 -0.01069 -0.01611 0.10688 -0.09059 5 2 H 1S 0.17378 0.15611 -0.22149 0.29588 -0.24073 6 3 C 1S 0.48310 -0.33248 -0.32540 -0.31239 0.01214 7 1PX -0.03720 -0.21219 0.19156 -0.14880 -0.32570 8 1PY -0.10787 0.10661 -0.23404 -0.15727 -0.24494 9 1PZ 0.03051 -0.01057 0.01600 0.10688 0.09026 10 4 H 1S 0.17403 -0.15608 -0.22152 -0.29575 -0.24000 11 5 C 1S 0.39044 0.47108 0.34715 -0.25057 -0.05357 12 1PX 0.10565 0.01428 -0.09132 0.09326 0.37040 13 1PY 0.10466 0.10638 -0.15949 0.28704 -0.13841 14 1PZ 0.01950 0.02522 -0.02254 0.09130 -0.08167 15 6 H 1S 0.13683 0.21576 0.21410 -0.17584 -0.26808 16 7 H 1S 0.16970 0.16695 0.22980 -0.25134 0.17384 17 8 C 1S 0.39077 -0.47088 0.34694 0.25085 -0.05282 18 1PX -0.10531 0.01357 0.09147 0.09307 -0.36992 19 1PY 0.10501 -0.10657 -0.15950 -0.28731 -0.13862 20 1PZ -0.01967 0.02535 0.02243 0.09140 0.08154 21 9 H 1S 0.16917 -0.16661 0.23006 0.25240 0.17310 22 10 H 1S 0.13739 -0.21629 0.21361 0.17484 -0.26801 6 7 8 9 10 O O O O O Eigenvalues -- -0.53656 -0.53177 -0.47345 -0.44254 -0.41528 1 1 C 1S 0.00288 0.07377 -0.06419 -0.06120 -0.00982 2 1PX -0.23956 -0.01108 -0.03950 -0.45074 0.08346 3 1PY -0.36694 -0.23409 -0.28564 0.10509 -0.25260 4 1PZ -0.02870 -0.18005 -0.19758 0.10509 0.45621 5 2 H 1S -0.15741 -0.14064 -0.27193 0.22998 -0.09508 6 3 C 1S -0.00082 -0.07463 0.06452 -0.06058 0.00992 7 1PX 0.23876 -0.01906 -0.03524 0.45152 0.08286 8 1PY -0.35918 0.24958 0.28369 0.10300 0.25239 9 1PZ 0.02274 -0.18151 -0.19789 -0.10273 0.45676 10 4 H 1S -0.15359 0.14762 0.27232 0.22859 0.09465 11 5 C 1S -0.01674 0.01839 0.01073 -0.00070 0.03539 12 1PX 0.12234 0.47560 -0.15126 0.31825 0.12738 13 1PY 0.42173 0.05717 0.40116 -0.07084 -0.06280 14 1PZ 0.12952 -0.12713 0.08387 -0.06714 0.43485 15 6 H 1S -0.09021 -0.34059 0.12424 -0.26587 -0.02628 16 7 H 1S -0.26270 0.13586 -0.30736 0.19315 -0.02040 17 8 C 1S -0.01741 -0.01822 -0.01048 -0.00063 -0.03532 18 1PX -0.10269 0.47974 -0.15306 -0.31866 0.12806 19 1PY 0.42135 -0.07372 -0.39875 -0.06856 0.06302 20 1PZ -0.13477 -0.12192 0.08327 0.06776 0.43514 21 9 H 1S -0.27033 -0.12400 0.30673 0.19111 0.02019 22 10 H 1S -0.07467 0.34337 -0.12695 -0.26644 0.02660 11 12 13 14 15 O V V V V Eigenvalues -- -0.35678 0.01541 0.05975 0.14680 0.19415 1 1 C 1S 0.00505 0.00561 0.00522 0.32174 -0.07686 2 1PX 0.07206 -0.07272 0.08149 0.58780 0.08283 3 1PY -0.09498 0.13144 -0.17234 0.03481 0.39466 4 1PZ 0.42150 -0.42957 0.51673 -0.08757 0.15839 5 2 H 1S 0.03502 0.03154 0.04150 -0.02023 -0.30131 6 3 C 1S 0.00502 -0.00560 0.00520 -0.32094 -0.07625 7 1PX -0.07203 -0.07280 -0.08142 0.58846 -0.07992 8 1PY -0.09467 -0.13157 -0.17213 -0.03600 0.39256 9 1PZ -0.42110 -0.43019 -0.51628 -0.08720 -0.15834 10 4 H 1S 0.03510 -0.03146 0.04152 0.02039 -0.30104 11 5 C 1S -0.01993 -0.01609 -0.02246 -0.01101 0.11209 12 1PX 0.05602 0.07094 -0.08558 0.08458 0.11047 13 1PY -0.17907 -0.18395 0.09772 0.00727 0.37528 14 1PZ 0.52097 0.50221 -0.42188 -0.01260 0.07514 15 6 H 1S 0.01530 0.00478 0.00685 0.17363 0.00737 16 7 H 1S -0.00138 -0.00190 -0.00403 -0.06258 0.21733 17 8 C 1S -0.01991 0.01607 -0.02249 0.01030 0.11076 18 1PX -0.05596 0.07095 0.08568 0.08487 -0.11183 19 1PY -0.17901 0.18387 0.09751 -0.00791 0.37214 20 1PZ -0.52066 0.50268 0.42131 -0.01256 -0.07372 21 9 H 1S -0.00132 0.00187 -0.00394 0.06211 0.21516 22 10 H 1S 0.01531 -0.00476 0.00679 -0.17363 0.00846 16 17 18 19 20 V V V V V Eigenvalues -- 0.20834 0.21571 0.21766 0.23158 0.23499 1 1 C 1S 0.34486 0.22032 -0.30734 -0.08418 0.03373 2 1PX -0.13497 -0.05951 0.18161 0.08947 -0.21400 3 1PY -0.28869 0.28324 0.01059 0.12772 0.02695 4 1PZ -0.04321 0.07531 -0.02748 0.04262 0.04714 5 2 H 1S -0.08506 -0.43764 0.29594 -0.00303 -0.13633 6 3 C 1S -0.35137 -0.25203 -0.27327 -0.08336 -0.03024 7 1PX -0.13856 -0.07889 -0.16875 -0.08772 -0.21092 8 1PY 0.29225 -0.28174 0.03536 0.13065 -0.02183 9 1PZ -0.04395 0.07829 0.01955 -0.04363 0.04466 10 4 H 1S 0.08851 0.46820 0.24335 -0.00642 0.12888 11 5 C 1S -0.15772 -0.06460 0.07111 0.45201 -0.28366 12 1PX -0.23130 -0.13055 0.40371 -0.04104 0.32905 13 1PY -0.38662 0.14587 0.07493 -0.09621 -0.06732 14 1PZ -0.09344 0.07859 -0.04267 -0.02464 -0.07474 15 6 H 1S -0.08089 -0.08576 0.33567 -0.34693 0.48982 16 7 H 1S -0.13748 0.27640 -0.19642 -0.35995 0.00319 17 8 C 1S 0.15969 0.07309 0.06046 0.45296 0.28480 18 1PX -0.24423 -0.17097 -0.38411 0.04028 0.32183 19 1PY 0.38879 -0.13921 0.07758 -0.09652 0.06419 20 1PZ -0.09181 0.08306 0.03765 0.02475 -0.07252 21 9 H 1S 0.13261 -0.29751 -0.17164 -0.36171 -0.01049 22 10 H 1S 0.09072 0.11938 0.32448 -0.34607 -0.48384 21 22 V V Eigenvalues -- 0.23809 0.24555 1 1 C 1S -0.24300 -0.01663 2 1PX 0.19198 0.06681 3 1PY -0.14155 -0.27871 4 1PZ -0.08560 -0.07742 5 2 H 1S 0.34392 0.22820 6 3 C 1S -0.24538 0.01775 7 1PX -0.19716 0.06766 8 1PY -0.14135 0.27667 9 1PZ 0.08652 -0.07667 10 4 H 1S 0.34749 -0.22763 11 5 C 1S 0.03550 -0.32171 12 1PX -0.21885 -0.16317 13 1PY 0.25295 0.17100 14 1PZ 0.11555 0.07884 15 6 H 1S -0.23205 0.06276 16 7 H 1S 0.26170 0.44086 17 8 C 1S 0.04075 0.31861 18 1PX 0.22530 -0.15875 19 1PY 0.25851 -0.17040 20 1PZ -0.11831 0.07798 21 9 H 1S 0.26506 -0.43660 22 10 H 1S -0.24253 -0.06363 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12209 2 1PX -0.00957 0.97169 3 1PY 0.06103 -0.02689 1.03525 4 1PZ 0.01967 -0.00695 0.02427 0.98010 5 2 H 1S 0.58275 -0.33136 0.67048 0.25827 0.86158 6 3 C 1S 0.24957 0.45650 -0.00518 -0.07897 -0.02570 7 1PX -0.45679 -0.66928 -0.00288 0.14471 0.04095 8 1PY -0.00493 0.00330 0.07750 0.01340 0.00568 9 1PZ 0.07896 0.14462 -0.01346 0.18677 0.00792 10 4 H 1S -0.02572 -0.04092 0.00570 -0.00787 -0.00125 11 5 C 1S 0.30748 -0.25333 -0.41664 -0.08356 -0.00767 12 1PX 0.28697 -0.06407 -0.36953 0.06082 -0.00547 13 1PY 0.41946 -0.35919 -0.32700 -0.34357 -0.02347 14 1PZ 0.08169 0.06132 -0.34646 0.86033 -0.00973 15 6 H 1S -0.01294 -0.00729 0.00948 0.00287 -0.01449 16 7 H 1S 0.00707 0.01146 0.01173 0.00186 0.08116 17 8 C 1S -0.00729 -0.01200 0.00748 0.00073 0.03032 18 1PX 0.02348 0.03359 0.00487 -0.01355 -0.03392 19 1PY -0.00052 -0.01303 -0.00682 0.01681 0.01949 20 1PZ -0.00927 0.00239 -0.02117 -0.00420 -0.05065 21 9 H 1S -0.01863 -0.02821 -0.00265 0.00483 0.00803 22 10 H 1S 0.05167 0.07823 -0.00277 -0.01276 -0.01248 6 7 8 9 10 6 3 C 1S 1.12215 7 1PX 0.00966 0.97172 8 1PY 0.06103 0.02693 1.03511 9 1PZ -0.01970 -0.00694 -0.02424 0.98001 10 4 H 1S 0.58294 0.33166 0.67021 -0.25813 0.86154 11 5 C 1S -0.00741 0.01215 0.00755 -0.00069 0.03037 12 1PX -0.02343 0.03344 -0.00484 -0.01340 0.03381 13 1PY -0.00043 0.01305 -0.00691 -0.01694 0.01951 14 1PZ 0.00929 0.00240 0.02114 -0.00416 0.05065 15 6 H 1S 0.05162 -0.07825 -0.00274 0.01275 -0.01252 16 7 H 1S -0.01869 0.02841 -0.00280 -0.00495 0.00812 17 8 C 1S 0.30745 0.25300 -0.41686 0.08360 -0.00785 18 1PX -0.28803 -0.06462 0.37072 0.06067 0.00554 19 1PY 0.41887 0.35855 -0.32658 0.34328 -0.02339 20 1PZ -0.08122 0.06171 0.34586 0.86051 0.00966 21 9 H 1S 0.00680 -0.01148 0.01225 -0.00198 0.08118 22 10 H 1S -0.01274 0.00776 0.00919 -0.00286 -0.01461 11 12 13 14 15 11 5 C 1S 1.12582 12 1PX -0.03738 1.10057 13 1PY -0.05842 -0.03966 1.06469 14 1PZ -0.01077 -0.02271 0.02199 1.04302 15 6 H 1S 0.56667 -0.79326 -0.00035 0.13111 0.85018 16 7 H 1S 0.56223 0.35608 -0.67163 -0.26888 -0.01114 17 8 C 1S -0.01968 -0.01663 0.01604 -0.02274 0.00694 18 1PX 0.01659 0.00579 0.00204 -0.00852 -0.00348 19 1PY 0.01601 -0.00203 0.01657 -0.08541 -0.00740 20 1PZ 0.02282 -0.00856 0.08543 -0.16022 -0.00749 21 9 H 1S 0.00212 0.01403 -0.00168 0.00911 -0.00193 22 10 H 1S 0.00697 0.00357 -0.00748 0.00744 0.00672 16 17 18 19 20 16 7 H 1S 0.84507 17 8 C 1S 0.00229 1.12581 18 1PX -0.01434 0.03704 1.10068 19 1PY -0.00188 -0.05861 0.03956 1.06455 20 1PZ -0.00915 0.01085 -0.02265 -0.02185 1.04306 21 9 H 1S 0.03363 0.56299 -0.35299 -0.67270 0.26861 22 10 H 1S -0.00196 0.56592 0.79366 0.00274 -0.13218 21 22 21 9 H 1S 0.84489 22 10 H 1S -0.01114 0.85043 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12209 2 1PX 0.00000 0.97169 3 1PY 0.00000 0.00000 1.03525 4 1PZ 0.00000 0.00000 0.00000 0.98010 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.86158 6 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 C 1S 1.12215 7 1PX 0.00000 0.97172 8 1PY 0.00000 0.00000 1.03511 9 1PZ 0.00000 0.00000 0.00000 0.98001 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.86154 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 C 1S 1.12582 12 1PX 0.00000 1.10057 13 1PY 0.00000 0.00000 1.06469 14 1PZ 0.00000 0.00000 0.00000 1.04302 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.85018 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.84507 17 8 C 1S 0.00000 1.12581 18 1PX 0.00000 0.00000 1.10068 19 1PY 0.00000 0.00000 0.00000 1.06455 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.04306 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 0.84489 22 10 H 1S 0.00000 0.85043 Gross orbital populations: 1 1 1 C 1S 1.12209 2 1PX 0.97169 3 1PY 1.03525 4 1PZ 0.98010 5 2 H 1S 0.86158 6 3 C 1S 1.12215 7 1PX 0.97172 8 1PY 1.03511 9 1PZ 0.98001 10 4 H 1S 0.86154 11 5 C 1S 1.12582 12 1PX 1.10057 13 1PY 1.06469 14 1PZ 1.04302 15 6 H 1S 0.85018 16 7 H 1S 0.84507 17 8 C 1S 1.12581 18 1PX 1.10068 19 1PY 1.06455 20 1PZ 1.04306 21 9 H 1S 0.84489 22 10 H 1S 0.85043 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.109129 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.861577 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.108992 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.861538 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.334096 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850176 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.845071 0.000000 0.000000 0.000000 8 C 0.000000 4.334105 0.000000 0.000000 9 H 0.000000 0.000000 0.844889 0.000000 10 H 0.000000 0.000000 0.000000 0.850427 Mulliken charges: 1 1 C -0.109129 2 H 0.138423 3 C -0.108992 4 H 0.138462 5 C -0.334096 6 H 0.149824 7 H 0.154929 8 C -0.334105 9 H 0.155111 10 H 0.149573 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.029294 3 C 0.029469 5 C -0.029342 8 C -0.029421 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0034 Y= 0.1576 Z= -0.0012 Tot= 0.1576 N-N= 7.056204917276D+01 E-N=-1.142887320477D+02 KE=-1.308670182071D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.026080 -1.007248 2 O -0.938002 -0.917258 3 O -0.790836 -0.781866 4 O -0.684997 -0.678688 5 O -0.623336 -0.586764 6 O -0.536564 -0.473130 7 O -0.531773 -0.496099 8 O -0.473447 -0.454086 9 O -0.442535 -0.425237 10 O -0.415283 -0.384739 11 O -0.356778 -0.338235 12 V 0.015415 -0.244267 13 V 0.059745 -0.215465 14 V 0.146796 -0.174222 15 V 0.194145 -0.157671 16 V 0.208338 -0.137327 17 V 0.215706 -0.215591 18 V 0.217660 -0.187595 19 V 0.231580 -0.221883 20 V 0.234987 -0.190993 21 V 0.238089 -0.181266 22 V 0.245548 -0.188916 Total kinetic energy from orbitals=-1.308670182071D+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 0.022160297 -0.031834769 0.017462958 2 1 -0.008349040 -0.004320047 -0.005078753 3 6 0.028432206 0.032344187 -0.002064883 4 1 -0.009741350 0.004321559 -0.000466373 5 6 -0.026501542 -0.018591182 -0.017692561 6 1 0.005145223 0.003929168 0.003533295 7 1 0.006516175 0.004480002 0.005133030 8 6 -0.032087547 0.018185103 -0.000170140 9 1 0.007846785 -0.004309560 -0.000605857 10 1 0.006578792 -0.004204461 -0.000050716 ------------------------------------------------------------------- Cartesian Forces: Max 0.032344187 RMS 0.015168291 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.046336828 RMS 0.010875129 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=-1.34536981D-02 EMin= 2.36824121D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06799676 RMS(Int)= 0.00224146 Iteration 2 RMS(Cart)= 0.00234241 RMS(Int)= 0.00023780 Iteration 3 RMS(Cart)= 0.00000181 RMS(Int)= 0.00023780 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023780 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00631 0.00000 0.01636 0.01636 2.03837 R2 2.91018 -0.04634 0.00000 -0.15516 -0.15516 2.75502 R3 2.56096 -0.02012 0.00000 -0.03639 -0.03639 2.52456 R4 2.02201 0.00629 0.00000 0.01631 0.01631 2.03832 R5 2.56096 -0.02013 0.00000 -0.03642 -0.03642 2.52454 R6 2.02201 0.00393 0.00000 0.01019 0.01019 2.03219 R7 2.02201 0.00494 0.00000 0.01281 0.01281 2.03481 R8 2.02201 0.00470 0.00000 0.01219 0.01219 2.03419 R9 2.02201 0.00417 0.00000 0.01080 0.01080 2.03280 A1 2.09241 -0.01274 0.00000 -0.06747 -0.06755 2.02487 A2 2.09241 0.00467 0.00000 0.03289 0.03280 2.12521 A3 2.09836 0.00807 0.00000 0.03459 0.03450 2.13286 A4 2.09241 -0.01273 0.00000 -0.06743 -0.06751 2.02490 A5 2.09836 0.00808 0.00000 0.03461 0.03452 2.13288 A6 2.09242 0.00466 0.00000 0.03283 0.03273 2.12515 A7 2.09836 0.00302 0.00000 0.01739 0.01737 2.11572 A8 2.09241 0.00659 0.00000 0.03797 0.03794 2.13036 A9 2.09241 -0.00960 0.00000 -0.05536 -0.05539 2.03702 A10 2.09836 0.00582 0.00000 0.03355 0.03352 2.13188 A11 2.09241 0.00377 0.00000 0.02172 0.02169 2.11410 A12 2.09242 -0.00959 0.00000 -0.05526 -0.05529 2.03712 D1 -0.59394 0.00016 0.00000 -0.00846 -0.00915 -0.60309 D2 2.54766 -0.00052 0.00000 -0.03291 -0.03291 2.51475 D3 2.54766 -0.00052 0.00000 -0.03272 -0.03273 2.51493 D4 -0.59394 -0.00120 0.00000 -0.05717 -0.05648 -0.65041 D5 0.00000 -0.00030 0.00000 -0.01107 -0.01140 -0.01140 D6 3.14159 -0.00087 0.00000 -0.02535 -0.02568 3.11591 D7 3.14159 0.00038 0.00000 0.01319 0.01352 -3.12808 D8 0.00000 -0.00019 0.00000 -0.00109 -0.00076 -0.00076 D9 0.00000 -0.00019 0.00000 -0.00092 -0.00059 -0.00059 D10 3.14159 0.00039 0.00000 0.01333 0.01366 -3.12794 D11 3.14159 -0.00087 0.00000 -0.02537 -0.02570 3.11590 D12 0.00000 -0.00030 0.00000 -0.01112 -0.01145 -0.01145 Item Value Threshold Converged? Maximum Force 0.046337 0.000450 NO RMS Force 0.010875 0.000300 NO Maximum Displacement 0.194587 0.001800 NO RMS Displacement 0.068575 0.001200 NO Predicted change in Energy=-7.118579D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.946917 0.252966 0.006371 2 1 0 -2.746749 0.724872 -0.542333 3 6 0 -1.949858 -1.204906 0.013921 4 1 0 -2.920116 -1.676075 0.020672 5 6 0 -1.026919 0.966483 0.661532 6 1 0 -1.046933 2.041669 0.655350 7 1 0 -0.240083 0.500274 1.229852 8 6 0 -0.821352 -1.919321 -0.014252 9 1 0 0.149575 -1.455507 -0.044553 10 1 0 -0.844019 -2.994777 -0.020683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078657 0.000000 3 C 1.457894 2.160670 0.000000 4 H 2.160675 2.472160 1.078632 0.000000 5 C 1.335942 2.113169 2.446660 3.313307 0.000000 6 H 2.104900 2.461254 3.430298 4.211086 1.075390 7 H 2.114557 3.078061 2.703600 3.658030 1.076777 8 C 2.446662 3.313273 1.335929 2.113101 2.970994 9 H 2.704949 3.659307 2.115145 3.078296 2.783653 10 H 3.430007 4.210497 2.104214 2.459851 4.023736 6 7 8 9 10 6 H 0.000000 7 H 1.832201 0.000000 8 C 4.023518 2.782105 0.000000 9 H 3.761879 2.366647 1.076449 0.000000 10 H 5.085664 3.760845 1.075714 1.832253 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.717004 0.569411 0.131608 2 1 0 -1.130314 1.495040 0.500235 3 6 0 0.716932 0.569324 -0.131609 4 1 0 1.130398 1.494891 -0.500144 5 6 0 -1.482537 -0.501723 -0.095043 6 1 0 -2.541094 -0.480268 0.093265 7 1 0 -1.078783 -1.420666 -0.484885 8 6 0 1.482365 -0.501850 0.095120 9 1 0 1.080120 -1.421167 0.484731 10 1 0 2.541133 -0.478801 -0.093662 --------------------------------------------------------------------- Rotational constants (GHZ): 20.6498283 5.9702989 4.7734218 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 71.0697092600 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: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex1\diene_orbital_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.000094 -0.004472 0.000060 Ang= 0.51 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) = 0.478037213683E-01 A.U. after 13 cycles NFock= 12 Conv=0.25D-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 0.002805307 0.004960820 0.005161133 2 1 -0.005214626 0.002705909 -0.004146529 3 6 0.005266796 -0.004838985 -0.002715914 4 1 -0.006655664 -0.002701821 0.000518844 5 6 -0.004898545 0.000906319 -0.002699275 6 1 0.003548486 0.002727937 0.002280682 7 1 0.002958558 0.002830312 0.002044485 8 6 -0.005757135 -0.001220203 -0.000495535 9 1 0.003646414 -0.002727005 -0.000042549 10 1 0.004300410 -0.002643283 0.000094659 ------------------------------------------------------------------- Cartesian Forces: Max 0.006655664 RMS 0.003561871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014115788 RMS 0.004403167 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= -6.90D-03 DEPred=-7.12D-03 R= 9.69D-01 TightC=F SS= 1.41D+00 RLast= 2.41D-01 DXNew= 5.0454D-01 7.2424D-01 Trust test= 9.69D-01 RLast= 2.41D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01528 0.01536 0.02681 0.02681 Eigenvalues --- 0.02682 0.02687 0.12722 0.15997 0.16000 Eigenvalues --- 0.16000 0.16000 0.16259 0.20487 0.22001 Eigenvalues --- 0.34541 0.37136 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.39990 0.53930 0.59999 RFO step: Lambda=-2.46542100D-03 EMin= 2.36991334D-03 Quartic linear search produced a step of -0.02594. Iteration 1 RMS(Cart)= 0.08230365 RMS(Int)= 0.00199576 Iteration 2 RMS(Cart)= 0.00220381 RMS(Int)= 0.00001169 Iteration 3 RMS(Cart)= 0.00000140 RMS(Int)= 0.00001160 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001160 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03837 0.00716 -0.00042 0.02172 0.02130 2.05966 R2 2.75502 0.01412 0.00403 0.01720 0.02122 2.77624 R3 2.52456 0.00536 0.00094 0.00252 0.00346 2.52803 R4 2.03832 0.00717 -0.00042 0.02174 0.02131 2.05963 R5 2.52454 0.00538 0.00094 0.00256 0.00350 2.52805 R6 2.03219 0.00265 -0.00026 0.00884 0.00858 2.04077 R7 2.03481 0.00202 -0.00033 0.00771 0.00738 2.04220 R8 2.03419 0.00212 -0.00032 0.00785 0.00754 2.04173 R9 2.03280 0.00255 -0.00028 0.00871 0.00843 2.04123 A1 2.02487 -0.00412 0.00175 -0.03210 -0.03035 1.99452 A2 2.12521 -0.00316 -0.00085 -0.00645 -0.00730 2.11791 A3 2.13286 0.00729 -0.00090 0.03858 0.03769 2.17055 A4 2.02490 -0.00413 0.00175 -0.03211 -0.03036 1.99454 A5 2.13288 0.00729 -0.00090 0.03857 0.03768 2.17056 A6 2.12515 -0.00316 -0.00085 -0.00643 -0.00727 2.11788 A7 2.11572 0.00299 -0.00045 0.02133 0.02087 2.13659 A8 2.13036 0.00269 -0.00098 0.02359 0.02260 2.15295 A9 2.03702 -0.00567 0.00144 -0.04484 -0.04341 1.99362 A10 2.13188 0.00252 -0.00087 0.02172 0.02085 2.15272 A11 2.11410 0.00317 -0.00056 0.02322 0.02265 2.13675 A12 2.03712 -0.00568 0.00143 -0.04487 -0.04344 1.99369 D1 -0.60309 -0.00053 0.00024 -0.09311 -0.09284 -0.69593 D2 2.51475 -0.00039 0.00085 -0.09167 -0.09081 2.42394 D3 2.51493 -0.00040 0.00085 -0.09182 -0.09097 2.42396 D4 -0.65041 -0.00026 0.00147 -0.09038 -0.08894 -0.73936 D5 -0.01140 -0.00014 0.00030 -0.00610 -0.00579 -0.01719 D6 3.11591 0.00014 0.00067 0.00000 0.00069 3.11660 D7 -3.12808 -0.00028 -0.00035 -0.00717 -0.00754 -3.13561 D8 -0.00076 0.00000 0.00002 -0.00107 -0.00106 -0.00183 D9 -0.00059 0.00000 0.00002 -0.00117 -0.00117 -0.00177 D10 -3.12794 -0.00028 -0.00035 -0.00726 -0.00763 -3.13557 D11 3.11590 0.00015 0.00067 0.00006 0.00075 3.11664 D12 -0.01145 -0.00014 0.00030 -0.00603 -0.00571 -0.01716 Item Value Threshold Converged? Maximum Force 0.014116 0.000450 NO RMS Force 0.004403 0.000300 NO Maximum Displacement 0.204598 0.001800 NO RMS Displacement 0.082532 0.001200 NO Predicted change in Energy=-1.271625D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.920649 0.258504 0.012650 2 1 0 -2.713273 0.704562 -0.587948 3 6 0 -1.924857 -1.210576 0.023297 4 1 0 -2.918363 -1.655503 0.077058 5 6 0 -1.050692 1.016035 0.690115 6 1 0 -1.079776 2.095254 0.663908 7 1 0 -0.267060 0.608542 1.312809 8 6 0 -0.825633 -1.969395 -0.051316 9 1 0 0.172458 -1.562923 -0.128374 10 1 0 -0.865525 -3.048821 -0.046322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089926 0.000000 3 C 1.469124 2.159393 0.000000 4 H 2.159399 2.460529 1.089911 0.000000 5 C 1.337774 2.120056 2.483266 3.316799 0.000000 6 H 2.122465 2.483845 3.471751 4.218172 1.079928 7 H 2.132439 3.099364 2.778547 3.698972 1.080684 8 C 2.483281 3.316807 1.337784 2.120031 3.084342 9 H 2.778234 3.698668 2.132107 3.099024 2.969352 10 H 3.472054 4.218461 2.122775 2.484090 4.135177 6 7 8 9 10 6 H 0.000000 7 H 1.814357 0.000000 8 C 4.134913 2.969613 0.000000 9 H 3.946905 2.642999 1.080436 0.000000 10 H 5.197291 3.947366 1.080174 1.814396 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.720253 0.546619 0.144312 2 1 0 -1.093081 1.480624 0.564518 3 6 0 0.720236 0.546609 -0.144337 4 1 0 1.093090 1.480570 -0.564578 5 6 0 -1.539021 -0.483084 -0.098525 6 1 0 -2.595673 -0.446930 0.121532 7 1 0 -1.208550 -1.414936 -0.534781 8 6 0 1.539019 -0.483082 0.098557 9 1 0 1.208390 -1.414629 0.534728 10 1 0 2.595935 -0.447072 -0.121459 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4190078 5.6021628 4.6005979 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 70.5924051623 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: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex1\diene_orbital_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.000032 -0.004123 0.000024 Ang= 0.47 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) = 0.465620521894E-01 A.U. after 12 cycles NFock= 11 Conv=0.67D-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 0.004220990 0.002068419 0.003718181 2 1 -0.000999392 0.001043307 -0.001378315 3 6 0.005569205 -0.002110745 -0.000719336 4 1 -0.001610433 -0.001041421 0.000582257 5 6 -0.004063120 -0.003235583 -0.003315956 6 1 0.000823394 0.000113634 0.000921591 7 1 0.000117808 0.000606297 -0.000264860 8 6 -0.005321494 0.003122231 0.000483754 9 1 0.000076513 -0.000580951 0.000274102 10 1 0.001186528 0.000014811 -0.000301420 ------------------------------------------------------------------- Cartesian Forces: Max 0.005569205 RMS 0.002310095 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004810055 RMS 0.001377143 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= -1.24D-03 DEPred=-1.27D-03 R= 9.76D-01 TightC=F SS= 1.41D+00 RLast= 2.13D-01 DXNew= 8.4853D-01 6.3873D-01 Trust test= 9.76D-01 RLast= 2.13D-01 DXMaxT set to 6.39D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00253 0.01540 0.01549 0.02681 0.02682 Eigenvalues --- 0.02685 0.02698 0.10387 0.15998 0.16000 Eigenvalues --- 0.16000 0.16045 0.16428 0.21436 0.22001 Eigenvalues --- 0.34199 0.37178 0.37230 0.37230 0.37230 Eigenvalues --- 0.37264 0.38212 0.53930 0.65879 RFO step: Lambda=-2.11109105D-04 EMin= 2.52618437D-03 Quartic linear search produced a step of 0.05648. Iteration 1 RMS(Cart)= 0.00761620 RMS(Int)= 0.00006405 Iteration 2 RMS(Cart)= 0.00007483 RMS(Int)= 0.00001504 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001504 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05966 0.00191 0.00120 0.00709 0.00829 2.06796 R2 2.77624 0.00060 0.00120 0.00040 0.00160 2.77784 R3 2.52803 -0.00480 0.00020 -0.01016 -0.00997 2.51806 R4 2.05963 0.00192 0.00120 0.00712 0.00832 2.06795 R5 2.52805 -0.00481 0.00020 -0.01018 -0.00998 2.51806 R6 2.04077 0.00007 0.00048 0.00089 0.00138 2.04215 R7 2.04220 -0.00030 0.00042 -0.00018 0.00024 2.04243 R8 2.04173 -0.00017 0.00043 0.00019 0.00061 2.04234 R9 2.04123 -0.00006 0.00048 0.00052 0.00100 2.04223 A1 1.99452 0.00065 -0.00171 0.00077 -0.00098 1.99353 A2 2.11791 0.00007 -0.00041 0.00012 -0.00033 2.11758 A3 2.17055 -0.00071 0.00213 -0.00059 0.00150 2.17205 A4 1.99454 0.00064 -0.00171 0.00075 -0.00100 1.99354 A5 2.17056 -0.00071 0.00213 -0.00061 0.00148 2.17204 A6 2.11788 0.00007 -0.00041 0.00016 -0.00029 2.11759 A7 2.13659 0.00129 0.00118 0.01026 0.01144 2.14803 A8 2.15295 -0.00010 0.00128 0.00136 0.00263 2.15559 A9 1.99362 -0.00119 -0.00245 -0.01161 -0.01406 1.97955 A10 2.15272 -0.00005 0.00118 0.00147 0.00265 2.15537 A11 2.13675 0.00126 0.00128 0.01019 0.01147 2.14822 A12 1.99369 -0.00120 -0.00245 -0.01165 -0.01410 1.97958 D1 -0.69593 -0.00022 -0.00524 -0.02432 -0.02956 -0.72549 D2 2.42394 0.00000 -0.00513 -0.00895 -0.01408 2.40986 D3 2.42396 0.00000 -0.00514 -0.00900 -0.01413 2.40982 D4 -0.73936 0.00022 -0.00502 0.00637 0.00134 -0.73801 D5 -0.01719 0.00030 -0.00033 0.01518 0.01486 -0.00233 D6 3.11660 0.00036 0.00004 0.01759 0.01763 3.13422 D7 -3.13561 0.00007 -0.00043 -0.00118 -0.00160 -3.13722 D8 -0.00183 0.00012 -0.00006 0.00123 0.00116 -0.00066 D9 -0.00177 0.00012 -0.00007 0.00115 0.00108 -0.00068 D10 -3.13557 0.00007 -0.00043 -0.00123 -0.00166 -3.13723 D11 3.11664 0.00036 0.00004 0.01756 0.01760 3.13425 D12 -0.01716 0.00030 -0.00032 0.01518 0.01486 -0.00230 Item Value Threshold Converged? Maximum Force 0.004810 0.000450 NO RMS Force 0.001377 0.000300 NO Maximum Displacement 0.023709 0.001800 NO RMS Displacement 0.007642 0.001200 NO Predicted change in Energy=-1.070385D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.920973 0.258911 0.014211 2 1 0 -2.708471 0.706468 -0.599846 3 6 0 -1.924280 -1.211036 0.021806 4 1 0 -2.921112 -1.657412 0.089604 5 6 0 -1.055352 1.014231 0.689299 6 1 0 -1.075772 2.094537 0.670797 7 1 0 -0.268987 0.610012 1.310897 8 6 0 -0.829992 -1.967649 -0.053238 9 1 0 0.169942 -1.564411 -0.127906 10 1 0 -0.858373 -3.047973 -0.049748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094315 0.000000 3 C 1.469970 2.162922 0.000000 4 H 2.162927 2.471535 1.094314 0.000000 5 C 1.332499 2.118824 2.480402 3.313362 0.000000 6 H 2.124851 2.491381 3.473898 4.221396 1.080657 7 H 2.129255 3.100214 2.778122 3.696827 1.080809 8 C 2.480395 3.313362 1.332502 2.118829 3.081194 9 H 2.777881 3.696604 2.129096 3.100093 2.969606 10 H 3.474003 4.221528 2.124998 2.491580 4.133581 6 7 8 9 10 6 H 0.000000 7 H 1.806777 0.000000 8 C 4.133520 2.969836 0.000000 9 H 3.946850 2.644036 1.080761 0.000000 10 H 5.197293 3.947098 1.080703 1.806793 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.720898 0.544951 0.143183 2 1 0 -1.092268 1.477995 0.577970 3 6 0 0.720908 0.544960 -0.143187 4 1 0 1.092271 1.477991 -0.578004 5 6 0 -1.537427 -0.479900 -0.098712 6 1 0 -2.595963 -0.454275 0.117309 7 1 0 -1.210039 -1.414040 -0.532700 8 6 0 1.537436 -0.479896 0.098711 9 1 0 1.209845 -1.413908 0.532703 10 1 0 2.596035 -0.454462 -0.117253 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5166000 5.6066010 4.6095381 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 70.6191823691 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: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex1\diene_orbital_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000008 0.000010 0.000003 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) = 0.464677234430E-01 A.U. after 10 cycles NFock= 9 Conv=0.40D-08 -V/T= 1.0035 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 -0.000676895 -0.000334020 -0.001754773 2 1 -0.000071978 0.000035331 0.000139859 3 6 -0.001549803 0.000316336 0.001078675 4 1 0.000017686 -0.000034812 -0.000157335 5 6 0.000745819 0.000780096 0.000464780 6 1 0.000105254 -0.000144167 0.000333977 7 1 0.000105045 0.000061045 0.000136668 8 6 0.000862883 -0.000790997 0.000031993 9 1 0.000198028 -0.000063381 -0.000056979 10 1 0.000263962 0.000174568 -0.000216866 ------------------------------------------------------------------- Cartesian Forces: Max 0.001754773 RMS 0.000591308 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001490110 RMS 0.000437007 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= -9.43D-05 DEPred=-1.07D-04 R= 8.81D-01 TightC=F SS= 1.41D+00 RLast= 5.80D-02 DXNew= 1.0742D+00 1.7405D-01 Trust test= 8.81D-01 RLast= 5.80D-02 DXMaxT set to 6.39D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00242 0.01539 0.01711 0.02570 0.02681 Eigenvalues --- 0.02681 0.02743 0.09648 0.15987 0.16000 Eigenvalues --- 0.16000 0.16000 0.16133 0.21766 0.22000 Eigenvalues --- 0.33992 0.36989 0.37230 0.37230 0.37230 Eigenvalues --- 0.37269 0.38493 0.53930 0.74230 RFO step: Lambda=-2.49661800D-05 EMin= 2.42400015D-03 Quartic linear search produced a step of -0.11402. Iteration 1 RMS(Cart)= 0.00620757 RMS(Int)= 0.00003428 Iteration 2 RMS(Cart)= 0.00005996 RMS(Int)= 0.00000688 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000688 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06796 -0.00001 -0.00095 0.00146 0.00052 2.06847 R2 2.77784 0.00040 -0.00018 0.00143 0.00125 2.77909 R3 2.51806 0.00149 0.00114 0.00031 0.00145 2.51951 R4 2.06795 -0.00001 -0.00095 0.00147 0.00052 2.06847 R5 2.51806 0.00149 0.00114 0.00031 0.00144 2.51951 R6 2.04215 -0.00015 -0.00016 -0.00018 -0.00034 2.04181 R7 2.04243 0.00013 -0.00003 0.00026 0.00024 2.04267 R8 2.04234 0.00016 -0.00007 0.00042 0.00035 2.04269 R9 2.04223 -0.00018 -0.00011 -0.00033 -0.00044 2.04179 A1 1.99353 0.00032 0.00011 0.00152 0.00161 1.99515 A2 2.11758 0.00023 0.00004 0.00084 0.00087 2.11845 A3 2.17205 -0.00056 -0.00017 -0.00241 -0.00260 2.16945 A4 1.99354 0.00032 0.00011 0.00151 0.00161 1.99515 A5 2.17204 -0.00056 -0.00017 -0.00241 -0.00260 2.16944 A6 2.11759 0.00023 0.00003 0.00085 0.00087 2.11846 A7 2.14803 0.00031 -0.00130 0.00385 0.00254 2.15058 A8 2.15559 -0.00003 -0.00030 0.00009 -0.00022 2.15537 A9 1.97955 -0.00028 0.00160 -0.00396 -0.00237 1.97719 A10 2.15537 0.00000 -0.00030 0.00027 -0.00004 2.15533 A11 2.14822 0.00028 -0.00131 0.00369 0.00238 2.15060 A12 1.97958 -0.00028 0.00161 -0.00399 -0.00238 1.97720 D1 -0.72549 0.00020 0.00337 -0.00096 0.00241 -0.72307 D2 2.40986 -0.00002 0.00161 -0.01064 -0.00903 2.40083 D3 2.40982 -0.00002 0.00161 -0.01059 -0.00898 2.40084 D4 -0.73801 -0.00025 -0.00015 -0.02027 -0.02042 -0.75844 D5 -0.00233 0.00005 -0.00169 0.00192 0.00023 -0.00211 D6 3.13422 -0.00016 -0.00201 -0.00436 -0.00637 3.12785 D7 -3.13722 0.00029 0.00018 0.01220 0.01238 -3.12483 D8 -0.00066 0.00008 -0.00013 0.00592 0.00579 0.00513 D9 -0.00068 0.00008 -0.00012 0.00594 0.00581 0.00513 D10 -3.13723 0.00029 0.00019 0.01221 0.01240 -3.12483 D11 3.13425 -0.00016 -0.00201 -0.00440 -0.00640 3.12784 D12 -0.00230 0.00005 -0.00169 0.00188 0.00019 -0.00211 Item Value Threshold Converged? Maximum Force 0.001490 0.000450 NO RMS Force 0.000437 0.000300 NO Maximum Displacement 0.015312 0.001800 NO RMS Displacement 0.006223 0.001200 NO Predicted change in Energy=-1.407637D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.918003 0.259184 0.009059 2 1 0 -2.704825 0.705635 -0.607151 3 6 0 -1.924684 -1.211314 0.027766 4 1 0 -2.922153 -1.656610 0.097707 5 6 0 -1.055602 1.015322 0.688852 6 1 0 -1.076026 2.095509 0.674204 7 1 0 -0.274071 0.611208 1.316802 8 6 0 -0.830412 -1.968707 -0.053002 9 1 0 0.169183 -1.565696 -0.135659 10 1 0 -0.856777 -3.048853 -0.052701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094588 0.000000 3 C 1.470632 2.164817 0.000000 4 H 2.164819 2.474723 1.094589 0.000000 5 C 1.333266 2.120252 2.479969 3.312504 0.000000 6 H 2.126836 2.495317 3.474648 4.221247 1.080480 7 H 2.129935 3.101463 2.776279 3.693444 1.080934 8 C 2.479960 3.312493 1.333266 2.120259 3.083097 9 H 2.776234 3.693396 2.129923 3.101465 2.973478 10 H 3.474640 4.221241 2.126840 2.495344 4.136055 6 7 8 9 10 6 H 0.000000 7 H 1.805329 0.000000 8 C 4.136062 2.973524 0.000000 9 H 3.951057 2.654248 1.080944 0.000000 10 H 5.200089 3.951093 1.080468 1.805334 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.720175 0.543941 0.148427 2 1 0 -1.090350 1.476957 0.584974 3 6 0 0.720184 0.543943 -0.148430 4 1 0 1.090362 1.476967 -0.584961 5 6 0 -1.538351 -0.479212 -0.099252 6 1 0 -2.597619 -0.454726 0.112378 7 1 0 -1.212162 -1.410579 -0.540358 8 6 0 1.538349 -0.479218 0.099250 9 1 0 1.212109 -1.410579 0.540356 10 1 0 2.597611 -0.454764 -0.112357 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5134299 5.5984087 4.6097613 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 70.6048675335 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: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex1\diene_orbital_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000006 -0.000119 -0.000002 Ang= -0.01 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) = 0.464568555651E-01 A.U. after 10 cycles NFock= 9 Conv=0.40D-08 -V/T= 1.0035 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 -0.000603614 -0.000062432 -0.000077895 2 1 0.000329027 -0.000138787 0.000049862 3 6 -0.000544281 0.000062863 -0.000273534 4 1 0.000301631 0.000138292 0.000143377 5 6 -0.000005088 0.000214185 0.000271934 6 1 0.000112593 -0.000150946 -0.000079313 7 1 0.000126495 -0.000034611 -0.000034643 8 6 0.000151959 -0.000206200 -0.000228808 9 1 0.000082835 0.000031178 0.000100051 10 1 0.000048442 0.000146457 0.000128970 ------------------------------------------------------------------- Cartesian Forces: Max 0.000603614 RMS 0.000213404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000321966 RMS 0.000157467 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= -1.09D-05 DEPred=-1.41D-05 R= 7.72D-01 TightC=F SS= 1.41D+00 RLast= 3.30D-02 DXNew= 1.0742D+00 9.9120D-02 Trust test= 7.72D-01 RLast= 3.30D-02 DXMaxT set to 6.39D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00226 0.01539 0.02035 0.02527 0.02681 Eigenvalues --- 0.02682 0.03960 0.09432 0.15160 0.15999 Eigenvalues --- 0.16000 0.16000 0.16092 0.18855 0.22000 Eigenvalues --- 0.34464 0.36946 0.37230 0.37230 0.37230 Eigenvalues --- 0.37262 0.40382 0.53930 0.71932 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-2.09483120D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.81454 0.18546 Iteration 1 RMS(Cart)= 0.00446759 RMS(Int)= 0.00001173 Iteration 2 RMS(Cart)= 0.00001211 RMS(Int)= 0.00000069 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000069 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06847 -0.00032 -0.00010 -0.00056 -0.00066 2.06781 R2 2.77909 -0.00017 -0.00023 0.00015 -0.00008 2.77901 R3 2.51951 0.00025 -0.00027 0.00100 0.00073 2.52024 R4 2.06847 -0.00032 -0.00010 -0.00056 -0.00066 2.06781 R5 2.51951 0.00025 -0.00027 0.00100 0.00073 2.52024 R6 2.04181 -0.00015 0.00006 -0.00050 -0.00044 2.04137 R7 2.04267 0.00008 -0.00004 0.00023 0.00019 2.04286 R8 2.04269 0.00008 -0.00006 0.00027 0.00021 2.04289 R9 2.04179 -0.00015 0.00008 -0.00054 -0.00046 2.04133 A1 1.99515 0.00013 -0.00030 0.00134 0.00105 1.99619 A2 2.11845 0.00015 -0.00016 0.00091 0.00075 2.11920 A3 2.16945 -0.00027 0.00048 -0.00222 -0.00174 2.16771 A4 1.99515 0.00013 -0.00030 0.00134 0.00104 1.99619 A5 2.16944 -0.00027 0.00048 -0.00222 -0.00173 2.16771 A6 2.11846 0.00014 -0.00016 0.00091 0.00075 2.11921 A7 2.15058 0.00005 -0.00047 0.00122 0.00075 2.15132 A8 2.15537 -0.00003 0.00004 -0.00034 -0.00030 2.15507 A9 1.97719 -0.00002 0.00044 -0.00085 -0.00042 1.97677 A10 2.15533 -0.00002 0.00001 -0.00024 -0.00023 2.15510 A11 2.15060 0.00005 -0.00044 0.00113 0.00069 2.15129 A12 1.97720 -0.00002 0.00044 -0.00087 -0.00043 1.97677 D1 -0.72307 -0.00016 -0.00045 -0.01230 -0.01275 -0.73582 D2 2.40083 -0.00002 0.00167 -0.01006 -0.00838 2.39245 D3 2.40084 -0.00002 0.00167 -0.01005 -0.00839 2.39246 D4 -0.75844 0.00012 0.00379 -0.00781 -0.00402 -0.76246 D5 -0.00211 -0.00004 -0.00004 0.00058 0.00054 -0.00157 D6 3.12785 0.00016 0.00118 0.00370 0.00488 3.13274 D7 -3.12483 -0.00019 -0.00230 -0.00182 -0.00411 -3.12895 D8 0.00513 0.00002 -0.00107 0.00130 0.00023 0.00536 D9 0.00513 0.00002 -0.00108 0.00131 0.00023 0.00536 D10 -3.12483 -0.00019 -0.00230 -0.00182 -0.00412 -3.12895 D11 3.12784 0.00017 0.00119 0.00370 0.00489 3.13273 D12 -0.00211 -0.00004 -0.00003 0.00057 0.00054 -0.00158 Item Value Threshold Converged? Maximum Force 0.000322 0.000450 YES RMS Force 0.000157 0.000300 YES Maximum Displacement 0.012174 0.001800 NO RMS Displacement 0.004470 0.001200 NO Predicted change in Energy=-3.691657D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.919339 0.259161 0.008253 2 1 0 -2.701569 0.706238 -0.612713 3 6 0 -1.926230 -1.211283 0.027685 4 1 0 -2.922550 -1.657220 0.104149 5 6 0 -1.056958 1.013848 0.690441 6 1 0 -1.072817 2.093852 0.673981 7 1 0 -0.277197 0.607875 1.319560 8 6 0 -0.830626 -1.967217 -0.055078 9 1 0 0.168193 -1.562402 -0.139699 10 1 0 -0.854277 -3.047175 -0.050701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094240 0.000000 3 C 1.470588 2.165213 0.000000 4 H 2.165212 2.479648 1.094240 0.000000 5 C 1.333654 2.120750 2.479130 3.310404 0.000000 6 H 2.127412 2.496775 3.474180 4.220990 1.080245 7 H 2.130202 3.101763 2.774453 3.688601 1.081033 8 C 2.479126 3.310400 1.333654 2.120754 3.081197 9 H 2.774486 3.688632 2.130237 3.101797 2.971059 10 H 3.474146 4.220954 2.127375 2.496739 4.133071 6 7 8 9 10 6 H 0.000000 7 H 1.804968 0.000000 8 C 4.133094 2.971029 0.000000 9 H 3.945931 2.652907 1.081053 0.000000 10 H 5.196449 3.945888 1.080226 1.804970 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.720005 0.544673 0.149156 2 1 0 -1.089469 1.474687 0.591796 3 6 0 0.720009 0.544673 -0.149156 4 1 0 1.089474 1.474693 -0.591785 5 6 0 -1.537309 -0.479167 -0.100644 6 1 0 -2.595713 -0.458523 0.114497 7 1 0 -1.209818 -1.409182 -0.543875 8 6 0 1.537306 -0.479172 0.100643 9 1 0 1.209835 -1.409218 0.543872 10 1 0 2.595687 -0.458499 -0.114505 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4770038 5.6034623 4.6145816 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 70.6093430478 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: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex1\diene_orbital_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000036 -0.000002 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) = 0.464530863802E-01 A.U. after 9 cycles NFock= 8 Conv=0.81D-08 -V/T= 1.0035 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 0.000010855 0.000247139 -0.000020321 2 1 0.000147626 -0.000100041 0.000130628 3 6 -0.000000031 -0.000242297 0.000022402 4 1 0.000196255 0.000099542 -0.000025406 5 6 -0.000130484 -0.000085970 -0.000148914 6 1 -0.000024164 -0.000072972 -0.000016075 7 1 -0.000001086 -0.000031936 0.000044308 8 6 -0.000185547 0.000094428 0.000050413 9 1 0.000012962 0.000030191 -0.000036485 10 1 -0.000026386 0.000061914 -0.000000551 ------------------------------------------------------------------- Cartesian Forces: Max 0.000247139 RMS 0.000104455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000270446 RMS 0.000091141 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= -3.77D-06 DEPred=-3.69D-06 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 2.04D-02 DXNew= 1.0742D+00 6.1107D-02 Trust test= 1.02D+00 RLast= 2.04D-02 DXMaxT set to 6.39D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00186 0.01539 0.02033 0.02681 0.02682 Eigenvalues --- 0.02690 0.04380 0.09979 0.14908 0.15999 Eigenvalues --- 0.16000 0.16001 0.16110 0.17652 0.22000 Eigenvalues --- 0.34414 0.36744 0.37230 0.37230 0.37230 Eigenvalues --- 0.37486 0.39173 0.53930 0.81335 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-3.99665430D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.02899 -0.02066 -0.00832 Iteration 1 RMS(Cart)= 0.00422725 RMS(Int)= 0.00000805 Iteration 2 RMS(Cart)= 0.00001155 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06781 -0.00022 -0.00001 -0.00072 -0.00073 2.06708 R2 2.77901 -0.00004 0.00001 0.00019 0.00020 2.77921 R3 2.52024 -0.00027 0.00003 -0.00030 -0.00027 2.51998 R4 2.06781 -0.00022 -0.00001 -0.00072 -0.00073 2.06708 R5 2.52024 -0.00027 0.00003 -0.00030 -0.00027 2.51998 R6 2.04137 -0.00007 -0.00002 -0.00029 -0.00031 2.04106 R7 2.04286 0.00004 0.00001 0.00010 0.00011 2.04297 R8 2.04289 0.00003 0.00001 0.00008 0.00009 2.04298 R9 2.04133 -0.00006 -0.00002 -0.00027 -0.00029 2.04104 A1 1.99619 0.00002 0.00004 0.00040 0.00045 1.99664 A2 2.11920 0.00004 0.00003 0.00026 0.00029 2.11949 A3 2.16771 -0.00006 -0.00007 -0.00066 -0.00074 2.16698 A4 1.99619 0.00002 0.00004 0.00040 0.00045 1.99664 A5 2.16771 -0.00005 -0.00007 -0.00066 -0.00073 2.16698 A6 2.11921 0.00004 0.00003 0.00025 0.00028 2.11949 A7 2.15132 -0.00003 0.00004 -0.00004 0.00001 2.15133 A8 2.15507 -0.00001 -0.00001 -0.00018 -0.00019 2.15488 A9 1.97677 0.00003 -0.00003 0.00021 0.00018 1.97695 A10 2.15510 -0.00001 -0.00001 -0.00019 -0.00019 2.15491 A11 2.15129 -0.00002 0.00004 -0.00002 0.00002 2.15130 A12 1.97677 0.00003 -0.00003 0.00021 0.00018 1.97695 D1 -0.73582 -0.00001 -0.00035 -0.00717 -0.00751 -0.74334 D2 2.39245 -0.00001 -0.00032 -0.00721 -0.00753 2.38492 D3 2.39246 -0.00001 -0.00032 -0.00722 -0.00754 2.38492 D4 -0.76246 -0.00002 -0.00029 -0.00726 -0.00755 -0.77001 D5 -0.00157 0.00000 0.00002 -0.00003 -0.00001 -0.00158 D6 3.13274 -0.00003 0.00009 -0.00076 -0.00067 3.13207 D7 -3.12895 0.00001 -0.00002 0.00002 0.00001 -3.12894 D8 0.00536 -0.00003 0.00005 -0.00070 -0.00064 0.00471 D9 0.00536 -0.00003 0.00006 -0.00071 -0.00065 0.00471 D10 -3.12895 0.00001 -0.00002 0.00002 0.00001 -3.12894 D11 3.13273 -0.00003 0.00009 -0.00075 -0.00067 3.13207 D12 -0.00158 0.00000 0.00002 -0.00002 -0.00001 -0.00158 Item Value Threshold Converged? Maximum Force 0.000270 0.000450 YES RMS Force 0.000091 0.000300 YES Maximum Displacement 0.012209 0.001800 NO RMS Displacement 0.004228 0.001200 NO Predicted change in Energy=-5.446603D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.918412 0.259196 0.007123 2 1 0 -2.697651 0.705836 -0.617226 3 6 0 -1.926091 -1.211312 0.029136 4 1 0 -2.921825 -1.656816 0.110083 5 6 0 -1.057913 1.013790 0.691512 6 1 0 -1.072565 2.093624 0.673592 7 1 0 -0.281352 0.607617 1.324550 8 6 0 -0.830817 -1.967157 -0.056498 9 1 0 0.167533 -1.562142 -0.146160 10 1 0 -0.854279 -3.046957 -0.050236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093853 0.000000 3 C 1.470692 2.165305 0.000000 4 H 2.165304 2.482208 1.093852 0.000000 5 C 1.333514 2.120465 2.478620 3.308227 0.000000 6 H 2.127149 2.496613 3.473677 4.219373 1.080082 7 H 2.130018 3.101394 2.773404 3.684384 1.081092 8 C 2.478620 3.308228 1.333514 2.120466 3.081742 9 H 2.773434 3.684415 2.130040 3.101412 2.973019 10 H 3.473660 4.219354 2.127128 2.496585 4.132956 6 7 8 9 10 6 H 0.000000 7 H 1.804988 0.000000 8 C 4.132967 2.972990 0.000000 9 H 3.946450 2.659387 1.081101 0.000000 10 H 5.195878 3.946416 1.080074 1.804987 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.719735 0.544102 0.150717 2 1 0 -1.087853 1.472248 0.597425 3 6 0 0.719735 0.544102 -0.150715 4 1 0 1.087852 1.472248 -0.597423 5 6 0 -1.537529 -0.478584 -0.101444 6 1 0 -2.595366 -0.458668 0.115719 7 1 0 -1.210868 -1.406688 -0.549414 8 6 0 1.537528 -0.478585 0.101443 9 1 0 1.210891 -1.406707 0.549415 10 1 0 2.595355 -0.458644 -0.115729 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4911053 5.6008061 4.6169170 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 70.6126833496 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: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex1\diene_orbital_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 -0.000071 -0.000001 Ang= 0.01 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) = 0.464524138166E-01 A.U. after 9 cycles NFock= 8 Conv=0.58D-08 -V/T= 1.0035 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 0.000014940 0.000084203 0.000008736 2 1 0.000012905 -0.000055038 0.000014975 3 6 0.000019129 -0.000081548 0.000001061 4 1 0.000019097 0.000054812 -0.000005227 5 6 -0.000037866 -0.000049701 -0.000014583 6 1 -0.000006109 0.000015167 -0.000012555 7 1 0.000012200 -0.000011031 0.000016161 8 6 -0.000037495 0.000052499 -0.000009360 9 1 0.000013702 0.000010863 -0.000006081 10 1 -0.000010502 -0.000020228 0.000006873 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084203 RMS 0.000032381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000052067 RMS 0.000024122 Search for a local minimum. Step number 7 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 7 DE= -6.73D-07 DEPred=-5.45D-07 R= 1.23D+00 Trust test= 1.23D+00 RLast= 1.52D-02 DXMaxT set to 6.39D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00136 0.01539 0.02054 0.02627 0.02681 Eigenvalues --- 0.02682 0.04378 0.09993 0.15442 0.15999 Eigenvalues --- 0.15999 0.16000 0.16441 0.18595 0.22000 Eigenvalues --- 0.34060 0.36603 0.37229 0.37230 0.37230 Eigenvalues --- 0.37449 0.39864 0.53930 0.78972 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-3.99066882D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.30756 -0.30217 -0.00820 0.00281 Iteration 1 RMS(Cart)= 0.00272395 RMS(Int)= 0.00000312 Iteration 2 RMS(Cart)= 0.00000447 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06708 -0.00004 -0.00023 0.00000 -0.00023 2.06685 R2 2.77921 -0.00002 0.00006 -0.00001 0.00005 2.77925 R3 2.51998 -0.00005 -0.00008 -0.00004 -0.00012 2.51986 R4 2.06708 -0.00004 -0.00023 0.00000 -0.00023 2.06685 R5 2.51998 -0.00005 -0.00008 -0.00004 -0.00012 2.51986 R6 2.04106 0.00002 -0.00010 0.00008 -0.00002 2.04104 R7 2.04297 0.00002 0.00003 0.00007 0.00010 2.04307 R8 2.04298 0.00002 0.00003 0.00006 0.00009 2.04307 R9 2.04104 0.00002 -0.00009 0.00009 0.00000 2.04104 A1 1.99664 -0.00005 0.00014 -0.00033 -0.00020 1.99645 A2 2.11949 0.00004 0.00009 0.00032 0.00041 2.11990 A3 2.16698 0.00001 -0.00023 0.00001 -0.00021 2.16676 A4 1.99664 -0.00005 0.00014 -0.00033 -0.00020 1.99645 A5 2.16698 0.00001 -0.00023 0.00001 -0.00021 2.16676 A6 2.11949 0.00004 0.00009 0.00032 0.00041 2.11990 A7 2.15133 -0.00001 0.00000 0.00003 0.00003 2.15136 A8 2.15488 0.00000 -0.00006 0.00004 -0.00002 2.15486 A9 1.97695 0.00001 0.00006 -0.00007 -0.00001 1.97694 A10 2.15491 0.00000 -0.00006 0.00002 -0.00004 2.15487 A11 2.15130 -0.00001 0.00000 0.00005 0.00005 2.15135 A12 1.97695 0.00001 0.00006 -0.00006 -0.00001 1.97694 D1 -0.74334 0.00000 -0.00239 -0.00244 -0.00482 -0.74816 D2 2.38492 -0.00001 -0.00234 -0.00266 -0.00500 2.37992 D3 2.38492 -0.00001 -0.00234 -0.00266 -0.00499 2.37993 D4 -0.77001 -0.00001 -0.00229 -0.00288 -0.00517 -0.77518 D5 -0.00158 -0.00001 0.00000 -0.00030 -0.00031 -0.00189 D6 3.13207 -0.00001 -0.00016 0.00001 -0.00015 3.13192 D7 -3.12894 0.00000 -0.00005 -0.00007 -0.00012 -3.12906 D8 0.00471 0.00000 -0.00021 0.00025 0.00004 0.00475 D9 0.00471 0.00000 -0.00022 0.00026 0.00004 0.00475 D10 -3.12894 0.00000 -0.00005 -0.00006 -0.00012 -3.12906 D11 3.13207 -0.00001 -0.00016 0.00001 -0.00015 3.13192 D12 -0.00158 -0.00001 0.00000 -0.00031 -0.00031 -0.00189 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.007763 0.001800 NO RMS Displacement 0.002724 0.001200 NO Predicted change in Energy=-1.106547D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.917653 0.259195 0.006526 2 1 0 -2.695242 0.705154 -0.620149 3 6 0 -1.925799 -1.211311 0.030056 4 1 0 -2.921467 -1.656134 0.113852 5 6 0 -1.058632 1.013996 0.692418 6 1 0 -1.072668 2.093809 0.673410 7 1 0 -0.283836 0.608016 1.327832 8 6 0 -0.830912 -1.967365 -0.057652 9 1 0 0.167292 -1.562529 -0.150268 10 1 0 -0.854454 -3.047154 -0.050147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093730 0.000000 3 C 1.470717 2.165097 0.000000 4 H 2.165097 2.483065 1.093730 0.000000 5 C 1.333450 2.120544 2.478445 3.306733 0.000000 6 H 2.127098 2.496880 3.473551 4.218203 1.080072 7 H 2.129997 3.101442 2.773124 3.682013 1.081148 8 C 2.478446 3.306734 1.333450 2.120543 3.082689 9 H 2.773132 3.682020 2.130000 3.101444 2.975145 10 H 3.473550 4.218201 2.127095 2.496874 4.133525 6 7 8 9 10 6 H 0.000000 7 H 1.805022 0.000000 8 C 4.133526 2.975138 0.000000 9 H 3.947753 2.664500 1.081148 0.000000 10 H 5.196216 3.947747 1.080072 1.805021 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.719536 0.543595 0.151726 2 1 0 -1.086327 1.470843 0.601080 3 6 0 0.719535 0.543594 -0.151726 4 1 0 1.086327 1.470842 -0.601079 5 6 0 -1.537968 -0.478118 -0.101969 6 1 0 -2.595485 -0.458472 0.116728 7 1 0 -1.212170 -1.405231 -0.552744 8 6 0 1.537968 -0.478118 0.101969 9 1 0 1.212177 -1.405233 0.552744 10 1 0 2.595484 -0.458466 -0.116729 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5042648 5.5975129 4.6175258 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 70.6124015162 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: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex1\diene_orbital_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 -0.000075 0.000000 Ang= 0.01 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) = 0.464522774168E-01 A.U. after 9 cycles NFock= 8 Conv=0.40D-08 -V/T= 1.0035 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 0.000012397 0.000040513 0.000023325 2 1 -0.000018425 -0.000009842 -0.000018642 3 6 0.000023184 -0.000040156 -0.000012617 4 1 -0.000025873 0.000009850 0.000005223 5 6 0.000016608 -0.000017025 0.000010789 6 1 -0.000009312 0.000021899 -0.000004596 7 1 -0.000003817 -0.000003704 -0.000002003 8 6 0.000020098 0.000016675 0.000000333 9 1 -0.000004728 0.000003964 -0.000000420 10 1 -0.000010132 -0.000022174 -0.000001392 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040513 RMS 0.000017170 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000031681 RMS 0.000013138 Search for a local minimum. Step number 8 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 7 8 DE= -1.36D-07 DEPred=-1.11D-07 R= 1.23D+00 Trust test= 1.23D+00 RLast= 1.00D-02 DXMaxT set to 6.39D-01 ITU= 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00106 0.01539 0.02085 0.02661 0.02681 Eigenvalues --- 0.02682 0.04384 0.09979 0.14374 0.15557 Eigenvalues --- 0.15999 0.16000 0.16002 0.17990 0.22000 Eigenvalues --- 0.35244 0.36717 0.37223 0.37230 0.37230 Eigenvalues --- 0.37421 0.42357 0.53930 0.82106 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.13852645D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.47473 -0.57868 0.08685 0.01410 0.00300 Iteration 1 RMS(Cart)= 0.00128546 RMS(Int)= 0.00000066 Iteration 2 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06685 0.00002 -0.00002 0.00004 0.00001 2.06686 R2 2.77925 0.00003 0.00000 0.00012 0.00012 2.77937 R3 2.51986 0.00001 -0.00005 0.00001 -0.00004 2.51982 R4 2.06685 0.00002 -0.00002 0.00004 0.00001 2.06686 R5 2.51986 0.00001 -0.00005 0.00001 -0.00004 2.51982 R6 2.04104 0.00002 0.00003 0.00003 0.00006 2.04110 R7 2.04307 0.00000 0.00003 -0.00002 0.00001 2.04308 R8 2.04307 0.00000 0.00003 -0.00002 0.00001 2.04308 R9 2.04104 0.00002 0.00004 0.00003 0.00006 2.04110 A1 1.99645 -0.00003 -0.00016 -0.00005 -0.00021 1.99623 A2 2.11990 0.00001 0.00015 0.00006 0.00021 2.12011 A3 2.16676 0.00002 0.00001 -0.00001 0.00001 2.16677 A4 1.99645 -0.00003 -0.00016 -0.00005 -0.00021 1.99623 A5 2.16676 0.00002 0.00001 -0.00001 0.00000 2.16677 A6 2.11990 0.00001 0.00015 0.00006 0.00021 2.12011 A7 2.15136 -0.00001 -0.00001 -0.00004 -0.00005 2.15130 A8 2.15486 0.00000 0.00002 -0.00003 -0.00002 2.15485 A9 1.97694 0.00001 -0.00001 0.00008 0.00007 1.97701 A10 2.15487 0.00000 0.00001 -0.00003 -0.00002 2.15484 A11 2.15135 -0.00001 0.00000 -0.00005 -0.00005 2.15131 A12 1.97694 0.00001 -0.00001 0.00008 0.00007 1.97701 D1 -0.74816 0.00000 -0.00130 -0.00109 -0.00239 -0.75055 D2 2.37992 0.00000 -0.00142 -0.00090 -0.00232 2.37760 D3 2.37993 0.00000 -0.00142 -0.00091 -0.00233 2.37760 D4 -0.77518 0.00000 -0.00154 -0.00073 -0.00227 -0.77744 D5 -0.00189 0.00000 -0.00015 0.00027 0.00012 -0.00177 D6 3.13192 0.00000 -0.00007 0.00007 0.00000 3.13192 D7 -3.12906 0.00000 -0.00003 0.00009 0.00006 -3.12900 D8 0.00475 0.00000 0.00006 -0.00012 -0.00005 0.00470 D9 0.00475 0.00000 0.00007 -0.00012 -0.00006 0.00470 D10 -3.12906 0.00000 -0.00002 0.00008 0.00006 -3.12900 D11 3.13192 0.00000 -0.00007 0.00007 0.00001 3.13193 D12 -0.00189 0.00000 -0.00016 0.00028 0.00012 -0.00177 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.003546 0.001800 NO RMS Displacement 0.001286 0.001200 NO Predicted change in Energy=-2.256250D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.917241 0.259221 0.006318 2 1 0 -2.694116 0.704789 -0.621531 3 6 0 -1.925574 -1.211337 0.030456 4 1 0 -2.921309 -1.655768 0.115627 5 6 0 -1.058932 1.014210 0.692854 6 1 0 -1.072911 2.094048 0.673381 7 1 0 -0.284932 0.608401 1.329356 8 6 0 -0.830917 -1.967581 -0.058182 9 1 0 0.167231 -1.562909 -0.152144 10 1 0 -0.854668 -3.047396 -0.050258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093737 0.000000 3 C 1.470780 2.165014 0.000000 4 H 2.165014 2.483394 1.093737 0.000000 5 C 1.333430 2.120655 2.478488 3.306119 0.000000 6 H 2.127077 2.497027 3.473609 4.217675 1.080104 7 H 2.129973 3.101519 2.773138 3.681044 1.081153 8 C 2.478489 3.306121 1.333430 2.120655 3.083363 9 H 2.773137 3.681044 2.129972 3.101517 2.976414 10 H 3.473611 4.217679 2.127079 2.497029 4.134076 6 7 8 9 10 6 H 0.000000 7 H 1.805093 0.000000 8 C 4.134075 2.976415 0.000000 9 H 3.948769 2.667185 1.081151 0.000000 10 H 5.196704 3.948770 1.080105 1.805093 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.719476 0.543319 0.152160 2 1 0 -1.085559 1.470230 0.602804 3 6 0 0.719476 0.543319 -0.152159 4 1 0 1.085558 1.470229 -0.602807 5 6 0 -1.538292 -0.477901 -0.102176 6 1 0 -2.595709 -0.458171 0.117149 7 1 0 -1.212975 -1.404570 -0.554220 8 6 0 1.538292 -0.477900 0.102176 9 1 0 1.212976 -1.404568 0.554221 10 1 0 2.595710 -0.458172 -0.117151 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5117974 5.5952432 4.6173281 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 70.6110048644 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: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex1\diene_orbital_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000041 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) = 0.464522476906E-01 A.U. after 9 cycles NFock= 8 Conv=0.17D-08 -V/T= 1.0035 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 0.000010638 -0.000001971 0.000004747 2 1 -0.000011052 0.000003115 -0.000010470 3 6 0.000011364 0.000001549 0.000002243 4 1 -0.000015010 -0.000003029 0.000002349 5 6 0.000007761 -0.000003285 0.000014392 6 1 -0.000003399 0.000006918 -0.000002633 7 1 -0.000003522 -0.000000507 -0.000007427 8 6 0.000014123 0.000002691 -0.000007485 9 1 -0.000006398 0.000000685 0.000004059 10 1 -0.000004504 -0.000006164 0.000000226 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015010 RMS 0.000007185 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015129 RMS 0.000005269 Search for a local minimum. Step number 9 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 7 8 9 DE= -2.97D-08 DEPred=-2.26D-08 R= 1.32D+00 Trust test= 1.32D+00 RLast= 4.68D-03 DXMaxT set to 6.39D-01 ITU= 0 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00098 0.01540 0.02139 0.02681 0.02682 Eigenvalues --- 0.02771 0.04425 0.09610 0.12733 0.15776 Eigenvalues --- 0.15999 0.16000 0.16002 0.17825 0.22000 Eigenvalues --- 0.35319 0.36567 0.37229 0.37230 0.37230 Eigenvalues --- 0.38109 0.38904 0.53930 0.81025 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.86186737D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.19251 -0.14400 -0.10267 0.05184 0.00232 Iteration 1 RMS(Cart)= 0.00024338 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06686 0.00002 0.00003 0.00001 0.00004 2.06691 R2 2.77937 0.00000 0.00001 0.00001 0.00002 2.77939 R3 2.51982 0.00000 0.00000 -0.00001 -0.00001 2.51981 R4 2.06686 0.00002 0.00003 0.00001 0.00004 2.06691 R5 2.51982 0.00000 0.00000 -0.00001 -0.00001 2.51981 R6 2.04110 0.00001 0.00003 0.00000 0.00003 2.04113 R7 2.04308 -0.00001 0.00000 -0.00002 -0.00002 2.04306 R8 2.04308 -0.00001 0.00000 -0.00002 -0.00002 2.04306 R9 2.04110 0.00001 0.00003 0.00000 0.00003 2.04113 A1 1.99623 -0.00001 -0.00008 0.00001 -0.00006 1.99617 A2 2.12011 0.00000 0.00004 -0.00001 0.00004 2.12014 A3 2.16677 0.00000 0.00003 -0.00001 0.00003 2.16679 A4 1.99623 -0.00001 -0.00008 0.00001 -0.00006 1.99617 A5 2.16677 0.00000 0.00003 -0.00001 0.00003 2.16679 A6 2.12011 0.00000 0.00004 -0.00001 0.00004 2.12014 A7 2.15130 0.00000 -0.00001 -0.00002 -0.00004 2.15127 A8 2.15485 0.00000 0.00001 -0.00002 -0.00001 2.15483 A9 1.97701 0.00001 0.00000 0.00004 0.00005 1.97706 A10 2.15484 0.00000 0.00000 -0.00002 -0.00001 2.15483 A11 2.15131 0.00000 -0.00001 -0.00003 -0.00004 2.15127 A12 1.97701 0.00001 0.00000 0.00004 0.00005 1.97706 D1 -0.75055 0.00000 -0.00026 -0.00015 -0.00041 -0.75095 D2 2.37760 0.00000 -0.00026 -0.00020 -0.00047 2.37713 D3 2.37760 0.00000 -0.00026 -0.00019 -0.00046 2.37714 D4 -0.77744 0.00000 -0.00027 -0.00024 -0.00051 -0.77796 D5 -0.00177 0.00000 0.00001 -0.00002 -0.00001 -0.00178 D6 3.13192 0.00000 0.00002 0.00007 0.00009 3.13201 D7 -3.12900 0.00000 0.00001 0.00003 0.00004 -3.12895 D8 0.00470 0.00000 0.00003 0.00011 0.00014 0.00484 D9 0.00470 0.00000 0.00003 0.00012 0.00014 0.00484 D10 -3.12900 0.00000 0.00001 0.00004 0.00005 -3.12895 D11 3.13193 0.00000 0.00002 0.00006 0.00008 3.13201 D12 -0.00177 0.00000 0.00001 -0.00002 -0.00001 -0.00178 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000624 0.001800 YES RMS Displacement 0.000243 0.001200 YES Predicted change in Energy=-2.943989D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0937 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4708 -DE/DX = 0.0 ! ! R3 R(1,5) 1.3334 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0937 -DE/DX = 0.0 ! ! R5 R(3,8) 1.3334 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0801 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0812 -DE/DX = 0.0 ! ! R8 R(8,9) 1.0812 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0801 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.3756 -DE/DX = 0.0 ! ! A2 A(2,1,5) 121.4732 -DE/DX = 0.0 ! ! A3 A(3,1,5) 124.1466 -DE/DX = 0.0 ! ! A4 A(1,3,4) 114.3756 -DE/DX = 0.0 ! ! A5 A(1,3,8) 124.1467 -DE/DX = 0.0 ! ! A6 A(4,3,8) 121.4731 -DE/DX = 0.0 ! ! A7 A(1,5,6) 123.2606 -DE/DX = 0.0 ! ! A8 A(1,5,7) 123.4635 -DE/DX = 0.0 ! ! A9 A(6,5,7) 113.2745 -DE/DX = 0.0 ! ! A10 A(3,8,9) 123.4635 -DE/DX = 0.0 ! ! A11 A(3,8,10) 123.2607 -DE/DX = 0.0 ! ! A12 A(9,8,10) 113.2744 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -43.0031 -DE/DX = 0.0 ! ! D2 D(2,1,3,8) 136.2264 -DE/DX = 0.0 ! ! D3 D(5,1,3,4) 136.2262 -DE/DX = 0.0 ! ! D4 D(5,1,3,8) -44.5443 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) -0.1015 -DE/DX = 0.0 ! ! D6 D(2,1,5,7) 179.446 -DE/DX = 0.0 ! ! D7 D(3,1,5,6) -179.2784 -DE/DX = 0.0 ! ! D8 D(3,1,5,7) 0.2691 -DE/DX = 0.0 ! ! D9 D(1,3,8,9) 0.269 -DE/DX = 0.0 ! ! D10 D(1,3,8,10) -179.2786 -DE/DX = 0.0 ! ! D11 D(4,3,8,9) 179.4462 -DE/DX = 0.0 ! ! D12 D(4,3,8,10) -0.1014 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.917241 0.259221 0.006318 2 1 0 -2.694116 0.704789 -0.621531 3 6 0 -1.925574 -1.211337 0.030456 4 1 0 -2.921309 -1.655768 0.115627 5 6 0 -1.058932 1.014210 0.692854 6 1 0 -1.072911 2.094048 0.673381 7 1 0 -0.284932 0.608401 1.329356 8 6 0 -0.830917 -1.967581 -0.058182 9 1 0 0.167231 -1.562909 -0.152144 10 1 0 -0.854668 -3.047396 -0.050258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093737 0.000000 3 C 1.470780 2.165014 0.000000 4 H 2.165014 2.483394 1.093737 0.000000 5 C 1.333430 2.120655 2.478488 3.306119 0.000000 6 H 2.127077 2.497027 3.473609 4.217675 1.080104 7 H 2.129973 3.101519 2.773138 3.681044 1.081153 8 C 2.478489 3.306121 1.333430 2.120655 3.083363 9 H 2.773137 3.681044 2.129972 3.101517 2.976414 10 H 3.473611 4.217679 2.127079 2.497029 4.134076 6 7 8 9 10 6 H 0.000000 7 H 1.805093 0.000000 8 C 4.134075 2.976415 0.000000 9 H 3.948769 2.667185 1.081151 0.000000 10 H 5.196704 3.948770 1.080105 1.805093 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.719476 0.543319 0.152160 2 1 0 -1.085559 1.470230 0.602804 3 6 0 0.719476 0.543319 -0.152159 4 1 0 1.085558 1.470229 -0.602807 5 6 0 -1.538292 -0.477901 -0.102176 6 1 0 -2.595709 -0.458171 0.117149 7 1 0 -1.212975 -1.404570 -0.554220 8 6 0 1.538292 -0.477900 0.102176 9 1 0 1.212976 -1.404568 0.554221 10 1 0 2.595710 -0.458172 -0.117151 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5117974 5.5952432 4.6173281 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.03431 -0.94201 -0.80283 -0.68312 -0.61424 Alpha occ. eigenvalues -- -0.54482 -0.53670 -0.47183 -0.43499 -0.41335 Alpha occ. eigenvalues -- -0.35899 Alpha virt. eigenvalues -- 0.01943 0.06361 0.15998 0.19574 0.21085 Alpha virt. eigenvalues -- 0.21447 0.21753 0.23287 0.23334 0.23589 Alpha virt. eigenvalues -- 0.24263 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03431 -0.94201 -0.80283 -0.68312 -0.61424 1 1 C 1S 0.50839 0.32406 -0.28405 0.30964 0.00227 2 1PX 0.05421 -0.22630 -0.23241 -0.14599 0.29119 3 1PY -0.08925 -0.10314 -0.23134 0.13396 -0.30508 4 1PZ -0.03968 -0.01369 -0.01213 0.12947 -0.11783 5 2 H 1S 0.18136 0.13802 -0.19874 0.27754 -0.26569 6 3 C 1S 0.50839 -0.32406 -0.28405 -0.30964 0.00227 7 1PX -0.05421 -0.22630 0.23241 -0.14599 -0.29119 8 1PY -0.08925 0.10314 -0.23134 -0.13396 -0.30508 9 1PZ 0.03968 -0.01369 0.01213 0.12947 0.11783 10 4 H 1S 0.18136 -0.13802 -0.19874 -0.27754 -0.26569 11 5 C 1S 0.36781 0.47757 0.37311 -0.22777 -0.04133 12 1PX 0.11685 0.02854 -0.10600 0.12951 0.34819 13 1PY 0.10339 0.09708 -0.13107 0.29627 -0.14086 14 1PZ 0.02202 0.02763 -0.01882 0.11757 -0.09457 15 6 H 1S 0.12216 0.21094 0.22886 -0.17469 -0.25331 16 7 H 1S 0.14536 0.17414 0.22756 -0.26516 0.14752 17 8 C 1S 0.36781 -0.47757 0.37311 0.22777 -0.04133 18 1PX -0.11685 0.02854 0.10600 0.12951 -0.34819 19 1PY 0.10339 -0.09708 -0.13107 -0.29627 -0.14086 20 1PZ -0.02202 0.02763 0.01882 0.11757 0.09457 21 9 H 1S 0.14536 -0.17414 0.22756 0.26516 0.14752 22 10 H 1S 0.12216 -0.21094 0.22886 0.17469 -0.25331 6 7 8 9 10 O O O O O Eigenvalues -- -0.54482 -0.53670 -0.47183 -0.43499 -0.41335 1 1 C 1S 0.00865 0.05358 -0.08176 0.05077 -0.02543 2 1PX -0.31054 -0.04397 -0.06029 0.40074 0.08551 3 1PY -0.30629 -0.24140 -0.20682 -0.14845 -0.32669 4 1PZ -0.00016 -0.24773 -0.25001 -0.11107 0.38988 5 2 H 1S -0.11286 -0.17838 -0.25740 -0.23391 -0.14540 6 3 C 1S 0.00865 -0.05358 0.08176 0.05077 0.02543 7 1PX 0.31054 -0.04397 -0.06029 -0.40074 0.08551 8 1PY -0.30629 0.24140 0.20682 -0.14845 0.32669 9 1PZ 0.00016 -0.24773 -0.25001 0.11108 0.38988 10 4 H 1S -0.11286 0.17838 0.25740 -0.23391 0.14540 11 5 C 1S -0.01894 0.01257 0.01539 -0.00804 0.04585 12 1PX 0.15632 0.44845 -0.19217 -0.31089 0.14286 13 1PY 0.40276 0.07140 0.38444 0.11573 -0.06700 14 1PZ 0.16559 -0.15122 0.08602 0.12731 0.42739 15 6 H 1S -0.09520 -0.32548 0.17134 0.27260 -0.01837 16 7 H 1S -0.27101 0.09254 -0.31053 -0.21707 -0.04651 17 8 C 1S -0.01894 -0.01257 -0.01539 -0.00804 -0.04585 18 1PX -0.15632 0.44845 -0.19217 0.31089 0.14286 19 1PY 0.40276 -0.07140 -0.38444 0.11573 0.06700 20 1PZ -0.16559 -0.15122 0.08602 -0.12731 0.42739 21 9 H 1S -0.27101 -0.09254 0.31053 -0.21707 0.04651 22 10 H 1S -0.09520 0.32548 -0.17134 0.27260 0.01837 11 12 13 14 15 O V V V V Eigenvalues -- -0.35899 0.01943 0.06361 0.15998 0.19574 1 1 C 1S 0.00546 0.00902 0.00688 0.27191 -0.03594 2 1PX 0.07218 -0.08602 0.09142 0.57615 -0.04523 3 1PY -0.11057 0.16861 -0.21606 -0.02100 -0.35066 4 1PZ 0.41747 -0.41347 0.49326 -0.12127 -0.20114 5 2 H 1S 0.06053 0.04695 0.06006 0.05915 0.39824 6 3 C 1S 0.00546 -0.00902 0.00688 -0.27191 -0.03594 7 1PX -0.07219 -0.08602 -0.09142 0.57615 0.04523 8 1PY -0.11057 -0.16861 -0.21606 0.02100 -0.35066 9 1PZ -0.41747 -0.41347 -0.49326 -0.12127 0.20114 10 4 H 1S 0.06053 -0.04695 0.06006 -0.05915 0.39824 11 5 C 1S -0.02268 -0.02396 -0.03302 -0.00369 -0.08194 12 1PX 0.07057 0.07670 -0.10632 0.13603 -0.01763 13 1PY -0.23467 -0.23112 0.13202 -0.00092 -0.29754 14 1PZ 0.49380 0.48062 -0.40995 -0.03068 -0.09040 15 6 H 1S 0.01036 0.00734 0.01032 0.21662 0.08777 16 7 H 1S 0.00857 -0.00159 -0.00258 -0.09533 -0.25143 17 8 C 1S -0.02268 0.02396 -0.03302 0.00370 -0.08195 18 1PX -0.07058 0.07671 0.10632 0.13603 0.01763 19 1PY -0.23468 0.23112 0.13202 0.00092 -0.29754 20 1PZ -0.49380 0.48062 0.40995 -0.03068 0.09040 21 9 H 1S 0.00857 0.00159 -0.00258 0.09533 -0.25143 22 10 H 1S 0.01036 -0.00734 0.01032 -0.21662 0.08777 16 17 18 19 20 V V V V V Eigenvalues -- 0.21085 0.21447 0.21753 0.23287 0.23334 1 1 C 1S 0.24496 0.39099 0.26634 0.04288 -0.23157 2 1PX 0.04810 -0.15175 -0.17595 0.22236 0.20488 3 1PY 0.29882 -0.22507 -0.14661 -0.12039 0.03938 4 1PZ 0.07862 -0.03265 -0.04454 -0.08819 -0.00848 5 2 H 1S -0.43688 -0.15078 -0.10872 0.14945 0.18310 6 3 C 1S -0.24495 -0.39098 0.26636 -0.04273 -0.23160 7 1PX 0.04810 -0.15174 0.17595 0.22249 -0.20474 8 1PY -0.29882 0.22507 -0.14661 0.12036 0.03946 9 1PZ 0.07862 -0.03264 0.04454 -0.08820 0.00843 10 4 H 1S 0.43689 0.15078 -0.10873 -0.14957 0.18300 11 5 C 1S -0.07941 -0.19050 -0.09239 0.17729 0.40770 12 1PX -0.07979 -0.22667 -0.44251 -0.37062 -0.11931 13 1PY 0.18277 -0.36086 -0.12665 0.07855 0.09138 14 1PZ 0.10785 -0.11583 0.04475 0.10382 0.05625 15 6 H 1S -0.04516 -0.02366 -0.34980 -0.45955 -0.39297 16 7 H 1S 0.30265 -0.13336 0.13431 0.08343 -0.15195 17 8 C 1S 0.07941 0.19050 -0.09239 -0.17755 0.40759 18 1PX -0.07978 -0.22666 0.44252 -0.37069 0.11907 19 1PY -0.18277 0.36085 -0.12666 -0.07861 0.09133 20 1PZ 0.10785 -0.11583 -0.04475 0.10386 -0.05618 21 9 H 1S -0.30264 0.13336 0.13431 -0.08332 -0.15200 22 10 H 1S 0.04516 0.02365 -0.34981 0.45980 -0.39267 21 22 V V Eigenvalues -- 0.23589 0.24263 1 1 C 1S -0.17960 0.01343 2 1PX 0.11275 0.02089 3 1PY -0.15708 0.28343 4 1PZ -0.10933 0.08050 5 2 H 1S 0.27996 -0.20748 6 3 C 1S -0.17960 -0.01343 7 1PX -0.11276 0.02089 8 1PY -0.15707 -0.28343 9 1PZ 0.10933 0.08050 10 4 H 1S 0.27995 0.20748 11 5 C 1S -0.20085 0.37799 12 1PX -0.07851 0.06673 13 1PY 0.30210 -0.14903 14 1PZ 0.14614 -0.06867 15 6 H 1S 0.02401 -0.16876 16 7 H 1S 0.42465 -0.40838 17 8 C 1S -0.20084 -0.37800 18 1PX 0.07851 0.06673 19 1PY 0.30210 0.14904 20 1PZ -0.14614 -0.06867 21 9 H 1S 0.42464 0.40840 22 10 H 1S 0.02400 0.16876 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10585 2 1PX -0.01170 0.97876 3 1PY 0.05838 -0.02667 1.03798 4 1PZ 0.02510 -0.00893 0.03113 0.99011 5 2 H 1S 0.56275 -0.27298 0.68037 0.32737 0.85878 6 3 C 1S 0.26147 0.46087 -0.02297 -0.10652 -0.02064 7 1PX -0.46087 -0.63714 0.02239 0.18294 0.02968 8 1PY -0.02297 -0.02239 0.09255 0.01956 0.01340 9 1PZ 0.10652 0.18294 -0.01956 0.18120 0.01622 10 4 H 1S -0.02064 -0.02968 0.01340 -0.01622 -0.00240 11 5 C 1S 0.32541 -0.30033 -0.39599 -0.09587 -0.00798 12 1PX 0.32343 -0.11392 -0.40489 0.05723 -0.00465 13 1PY 0.38968 -0.39571 -0.19142 -0.39940 -0.02166 14 1PZ 0.09255 0.05573 -0.40197 0.79982 -0.01317 15 6 H 1S -0.01424 -0.00119 0.00992 0.00282 -0.02232 16 7 H 1S 0.00428 0.01144 0.01452 0.00337 0.08890 17 8 C 1S -0.00453 -0.01082 0.00786 0.00458 0.03271 18 1PX 0.01840 0.02878 0.00177 -0.02114 -0.04103 19 1PY 0.00051 -0.00664 -0.01069 0.01218 0.00364 20 1PZ -0.01513 0.00265 -0.03008 -0.01010 -0.07031 21 9 H 1S -0.01915 -0.02848 0.00012 0.00392 0.00638 22 10 H 1S 0.05261 0.07809 -0.00600 -0.01768 -0.01135 6 7 8 9 10 6 3 C 1S 1.10585 7 1PX 0.01170 0.97876 8 1PY 0.05838 0.02667 1.03799 9 1PZ -0.02510 -0.00893 -0.03113 0.99011 10 4 H 1S 0.56275 0.27298 0.68037 -0.32737 0.85878 11 5 C 1S -0.00453 0.01082 0.00786 -0.00458 0.03271 12 1PX -0.01840 0.02878 -0.00177 -0.02114 0.04103 13 1PY 0.00051 0.00664 -0.01069 -0.01218 0.00364 14 1PZ 0.01513 0.00265 0.03008 -0.01010 0.07031 15 6 H 1S 0.05261 -0.07809 -0.00600 0.01768 -0.01135 16 7 H 1S -0.01915 0.02848 0.00012 -0.00392 0.00638 17 8 C 1S 0.32541 0.30033 -0.39599 0.09587 -0.00798 18 1PX -0.32343 -0.11392 0.40489 0.05724 0.00465 19 1PY 0.38968 0.39571 -0.19142 0.39940 -0.02166 20 1PZ -0.09255 0.05573 0.40197 0.79981 0.01317 21 9 H 1S 0.00428 -0.01144 0.01452 -0.00337 0.08890 22 10 H 1S -0.01424 0.00119 0.00992 -0.00282 -0.02232 11 12 13 14 15 11 5 C 1S 1.11920 12 1PX -0.03932 1.09646 13 1PY -0.05134 -0.04587 1.06593 14 1PZ -0.00988 -0.02895 0.02952 1.04953 15 6 H 1S 0.55679 -0.79039 0.04334 0.17557 0.85117 16 7 H 1S 0.55355 0.27023 -0.68634 -0.34052 -0.00047 17 8 C 1S -0.01062 -0.01277 0.01818 -0.03161 0.00387 18 1PX 0.01277 0.00767 0.00472 -0.00013 -0.00206 19 1PY 0.01818 -0.00472 0.04763 -0.09509 -0.00700 20 1PZ 0.03161 -0.00013 0.09509 -0.13946 -0.01000 21 9 H 1S 0.00229 0.00958 -0.00111 0.00728 -0.00279 22 10 H 1S 0.00387 0.00206 -0.00700 0.01000 0.00860 16 17 18 19 20 16 7 H 1S 0.84622 17 8 C 1S 0.00229 1.11920 18 1PX -0.00958 0.03932 1.09646 19 1PY -0.00111 -0.05134 0.04587 1.06593 20 1PZ -0.00728 0.00988 -0.02895 -0.02952 1.04953 21 9 H 1S 0.01504 0.55355 -0.27023 -0.68634 0.34052 22 10 H 1S -0.00279 0.55679 0.79039 0.04334 -0.17557 21 22 21 9 H 1S 0.84622 22 10 H 1S -0.00047 0.85116 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10585 2 1PX 0.00000 0.97876 3 1PY 0.00000 0.00000 1.03798 4 1PZ 0.00000 0.00000 0.00000 0.99011 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85878 6 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 C 1S 1.10585 7 1PX 0.00000 0.97876 8 1PY 0.00000 0.00000 1.03799 9 1PZ 0.00000 0.00000 0.00000 0.99011 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.85878 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 C 1S 1.11920 12 1PX 0.00000 1.09646 13 1PY 0.00000 0.00000 1.06593 14 1PZ 0.00000 0.00000 0.00000 1.04953 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.85117 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.84622 17 8 C 1S 0.00000 1.11920 18 1PX 0.00000 0.00000 1.09646 19 1PY 0.00000 0.00000 0.00000 1.06593 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.04953 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 0.84622 22 10 H 1S 0.00000 0.85116 Gross orbital populations: 1 1 1 C 1S 1.10585 2 1PX 0.97876 3 1PY 1.03798 4 1PZ 0.99011 5 2 H 1S 0.85878 6 3 C 1S 1.10585 7 1PX 0.97876 8 1PY 1.03799 9 1PZ 0.99011 10 4 H 1S 0.85878 11 5 C 1S 1.11920 12 1PX 1.09646 13 1PY 1.06593 14 1PZ 1.04953 15 6 H 1S 0.85117 16 7 H 1S 0.84622 17 8 C 1S 1.11920 18 1PX 1.09646 19 1PY 1.06593 20 1PZ 1.04953 21 9 H 1S 0.84622 22 10 H 1S 0.85116 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.112712 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.858778 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.112712 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.858778 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.331122 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851165 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.846222 0.000000 0.000000 0.000000 8 C 0.000000 4.331122 0.000000 0.000000 9 H 0.000000 0.000000 0.846222 0.000000 10 H 0.000000 0.000000 0.000000 0.851165 Mulliken charges: 1 1 C -0.112712 2 H 0.141222 3 C -0.112712 4 H 0.141222 5 C -0.331122 6 H 0.148835 7 H 0.153778 8 C -0.331122 9 H 0.153778 10 H 0.148835 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028510 3 C 0.028510 5 C -0.028510 8 C -0.028510 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1425 Z= 0.0000 Tot= 0.1425 N-N= 7.061100486437D+01 E-N=-1.143423703062D+02 KE=-1.311234364999D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034314 -1.013624 2 O -0.942006 -0.919934 3 O -0.802828 -0.789250 4 O -0.683122 -0.673579 5 O -0.614237 -0.577720 6 O -0.544824 -0.475391 7 O -0.536696 -0.498287 8 O -0.471831 -0.460842 9 O -0.434992 -0.423354 10 O -0.413354 -0.383769 11 O -0.358991 -0.340422 12 V 0.019426 -0.241458 13 V 0.063607 -0.213460 14 V 0.159982 -0.164499 15 V 0.195741 -0.190133 16 V 0.210846 -0.215632 17 V 0.214468 -0.145278 18 V 0.217530 -0.160821 19 V 0.232872 -0.178389 20 V 0.233340 -0.205608 21 V 0.235895 -0.192252 22 V 0.242625 -0.195009 Total kinetic energy from orbitals=-1.311234364999D+01 1|1| IMPERIAL COLLEGE-CHWS-269|FOpt|RPM6|ZDO|C4H6|QL2415|19-Nov-2017|0 ||# opt freq pm6 geom=connectivity gfprint integral=grid=ultrafine pop =full||Title Card Required||0,1|C,-1.9172406052,0.259220766,0.00631780 04|H,-2.6941163249,0.7047888685,-0.6215307571|C,-1.9255743081,-1.21133 73762,0.0304563632|H,-2.9213094333,-1.655767923,0.1156270349|C,-1.0589 318826,1.0142103147,0.6928543275|H,-1.0729113154,2.0940478659,0.673381 0796|H,-0.2849320365,0.608400757,1.329355618|C,-0.8309172725,-1.967581 1883,-0.0581824121|H,0.1672308649,-1.5629087818,-0.1521442512|H,-0.854 6677164,-3.0473959029,-0.0502578133||Version=EM64W-G09RevD.01|State=1- A|HF=0.0464522|RMSD=1.672e-009|RMSF=7.185e-006|Dipole=-0.0536055,0.000 0341,-0.0164094|PG=C01 [X(C4H6)]||@ ... THE UNIVERSE IS NOT ONLY QUEERER THAN WE SUPPOSE, BUT QUEERER THAN WE CAN SUPPOSE ... -- J. B. S. HALDANE Job cpu time: 0 days 0 hours 0 minutes 22.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Nov 19 11:47:00 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex1\diene_orbital_pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.9172406052,0.259220766,0.0063178004 H,0,-2.6941163249,0.7047888685,-0.6215307571 C,0,-1.9255743081,-1.2113373762,0.0304563632 H,0,-2.9213094333,-1.655767923,0.1156270349 C,0,-1.0589318826,1.0142103147,0.6928543275 H,0,-1.0729113154,2.0940478659,0.6733810796 H,0,-0.2849320365,0.608400757,1.329355618 C,0,-0.8309172725,-1.9675811883,-0.0581824121 H,0,0.1672308649,-1.5629087818,-0.1521442512 H,0,-0.8546677164,-3.0473959029,-0.0502578133 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0937 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4708 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.3334 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0937 calculate D2E/DX2 analytically ! ! R5 R(3,8) 1.3334 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0801 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.0812 calculate D2E/DX2 analytically ! ! R8 R(8,9) 1.0812 calculate D2E/DX2 analytically ! ! R9 R(8,10) 1.0801 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.3756 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 121.4732 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 124.1466 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 114.3756 calculate D2E/DX2 analytically ! ! A5 A(1,3,8) 124.1467 calculate D2E/DX2 analytically ! ! A6 A(4,3,8) 121.4731 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 123.2606 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 123.4635 calculate D2E/DX2 analytically ! ! A9 A(6,5,7) 113.2745 calculate D2E/DX2 analytically ! ! A10 A(3,8,9) 123.4635 calculate D2E/DX2 analytically ! ! A11 A(3,8,10) 123.2607 calculate D2E/DX2 analytically ! ! A12 A(9,8,10) 113.2744 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -43.0031 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,8) 136.2264 calculate D2E/DX2 analytically ! ! D3 D(5,1,3,4) 136.2262 calculate D2E/DX2 analytically ! ! D4 D(5,1,3,8) -44.5443 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,6) -0.1015 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,7) 179.446 calculate D2E/DX2 analytically ! ! D7 D(3,1,5,6) -179.2784 calculate D2E/DX2 analytically ! ! D8 D(3,1,5,7) 0.2691 calculate D2E/DX2 analytically ! ! D9 D(1,3,8,9) 0.269 calculate D2E/DX2 analytically ! ! D10 D(1,3,8,10) -179.2786 calculate D2E/DX2 analytically ! ! D11 D(4,3,8,9) 179.4462 calculate D2E/DX2 analytically ! ! D12 D(4,3,8,10) -0.1014 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 -1.917241 0.259221 0.006318 2 1 0 -2.694116 0.704789 -0.621531 3 6 0 -1.925574 -1.211337 0.030456 4 1 0 -2.921309 -1.655768 0.115627 5 6 0 -1.058932 1.014210 0.692854 6 1 0 -1.072911 2.094048 0.673381 7 1 0 -0.284932 0.608401 1.329356 8 6 0 -0.830917 -1.967581 -0.058182 9 1 0 0.167231 -1.562909 -0.152144 10 1 0 -0.854668 -3.047396 -0.050258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093737 0.000000 3 C 1.470780 2.165014 0.000000 4 H 2.165014 2.483394 1.093737 0.000000 5 C 1.333430 2.120655 2.478488 3.306119 0.000000 6 H 2.127077 2.497027 3.473609 4.217675 1.080104 7 H 2.129973 3.101519 2.773138 3.681044 1.081153 8 C 2.478489 3.306121 1.333430 2.120655 3.083363 9 H 2.773137 3.681044 2.129972 3.101517 2.976414 10 H 3.473611 4.217679 2.127079 2.497029 4.134076 6 7 8 9 10 6 H 0.000000 7 H 1.805093 0.000000 8 C 4.134075 2.976415 0.000000 9 H 3.948769 2.667185 1.081151 0.000000 10 H 5.196704 3.948770 1.080105 1.805093 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.719476 0.543319 0.152160 2 1 0 -1.085559 1.470230 0.602804 3 6 0 0.719476 0.543319 -0.152159 4 1 0 1.085558 1.470229 -0.602807 5 6 0 -1.538292 -0.477901 -0.102176 6 1 0 -2.595709 -0.458171 0.117149 7 1 0 -1.212975 -1.404570 -0.554220 8 6 0 1.538292 -0.477900 0.102176 9 1 0 1.212976 -1.404568 0.554221 10 1 0 2.595710 -0.458172 -0.117151 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5117974 5.5952432 4.6173281 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.359613384285 1.026724185158 0.287540198893 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 -2.051409439051 2.778331736652 1.139134877389 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C3 Shell 3 SP 6 bf 6 - 9 1.359612214001 1.026724546650 -0.287538900192 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H4 Shell 4 S 6 bf 10 - 10 2.051406422332 2.778329704743 -1.139140766385 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 C5 Shell 5 SP 6 bf 11 - 14 -2.906949847920 -0.903102013451 -0.193085171661 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 H6 Shell 6 S 6 bf 15 - 15 -4.905178712731 -0.865817618381 0.221378844458 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 16 - 16 -2.292190341261 -2.654253560299 -1.047324462380 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C8 Shell 8 SP 6 bf 17 - 20 2.906950817651 -0.903100291807 0.193085325479 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 21 - 21 2.292191834954 -2.654248509232 1.047326041644 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 4.905181439073 -0.865820312781 -0.221383249837 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 70.6110048644 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: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex1\diene_orbital_pm6.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) = 0.464522476905E-01 A.U. after 2 cycles NFock= 1 Conv=0.26D-09 -V/T= 1.0035 Range of M.O.s used for correlation: 1 22 NBasis= 22 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 22 NOA= 11 NOB= 11 NVA= 11 NVB= 11 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=871888. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 33 RMS=3.63D-01 Max=3.20D+00 NDo= 33 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 33 RMS=4.17D-02 Max=2.32D-01 NDo= 33 LinEq1: Iter= 2 NonCon= 33 RMS=7.15D-03 Max=3.10D-02 NDo= 33 LinEq1: Iter= 3 NonCon= 33 RMS=8.50D-04 Max=3.60D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 33 RMS=7.14D-05 Max=2.78D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 33 RMS=8.87D-06 Max=3.00D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 33 RMS=9.74D-07 Max=3.43D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 13 RMS=1.53D-07 Max=4.93D-07 NDo= 33 LinEq1: Iter= 8 NonCon= 1 RMS=1.49D-08 Max=6.74D-08 NDo= 33 LinEq1: Iter= 9 NonCon= 0 RMS=1.81D-09 Max=8.84D-09 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 32.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.03431 -0.94201 -0.80283 -0.68312 -0.61424 Alpha occ. eigenvalues -- -0.54482 -0.53670 -0.47183 -0.43499 -0.41335 Alpha occ. eigenvalues -- -0.35899 Alpha virt. eigenvalues -- 0.01943 0.06361 0.15998 0.19574 0.21085 Alpha virt. eigenvalues -- 0.21447 0.21753 0.23287 0.23334 0.23589 Alpha virt. eigenvalues -- 0.24263 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03431 -0.94201 -0.80283 -0.68312 -0.61424 1 1 C 1S 0.50839 0.32406 -0.28405 0.30964 0.00227 2 1PX 0.05421 -0.22630 -0.23241 -0.14599 0.29119 3 1PY -0.08925 -0.10314 -0.23134 0.13396 -0.30508 4 1PZ -0.03968 -0.01369 -0.01213 0.12947 -0.11783 5 2 H 1S 0.18136 0.13802 -0.19874 0.27754 -0.26569 6 3 C 1S 0.50839 -0.32406 -0.28405 -0.30964 0.00227 7 1PX -0.05421 -0.22630 0.23241 -0.14599 -0.29119 8 1PY -0.08925 0.10314 -0.23134 -0.13396 -0.30508 9 1PZ 0.03968 -0.01369 0.01213 0.12947 0.11783 10 4 H 1S 0.18136 -0.13802 -0.19874 -0.27754 -0.26569 11 5 C 1S 0.36781 0.47757 0.37311 -0.22777 -0.04133 12 1PX 0.11685 0.02854 -0.10600 0.12951 0.34819 13 1PY 0.10339 0.09708 -0.13107 0.29627 -0.14086 14 1PZ 0.02202 0.02763 -0.01882 0.11757 -0.09457 15 6 H 1S 0.12216 0.21094 0.22886 -0.17469 -0.25331 16 7 H 1S 0.14536 0.17414 0.22756 -0.26516 0.14752 17 8 C 1S 0.36781 -0.47757 0.37311 0.22777 -0.04133 18 1PX -0.11685 0.02854 0.10600 0.12951 -0.34819 19 1PY 0.10339 -0.09708 -0.13107 -0.29627 -0.14086 20 1PZ -0.02202 0.02763 0.01882 0.11757 0.09457 21 9 H 1S 0.14536 -0.17414 0.22756 0.26516 0.14752 22 10 H 1S 0.12216 -0.21094 0.22886 0.17469 -0.25331 6 7 8 9 10 O O O O O Eigenvalues -- -0.54482 -0.53670 -0.47183 -0.43499 -0.41335 1 1 C 1S 0.00865 0.05358 -0.08176 0.05077 -0.02543 2 1PX -0.31054 -0.04397 -0.06029 0.40074 0.08551 3 1PY -0.30629 -0.24140 -0.20682 -0.14845 -0.32669 4 1PZ -0.00016 -0.24773 -0.25001 -0.11107 0.38988 5 2 H 1S -0.11286 -0.17838 -0.25740 -0.23391 -0.14540 6 3 C 1S 0.00865 -0.05358 0.08176 0.05077 0.02543 7 1PX 0.31054 -0.04397 -0.06029 -0.40074 0.08551 8 1PY -0.30629 0.24140 0.20682 -0.14845 0.32669 9 1PZ 0.00016 -0.24773 -0.25001 0.11108 0.38988 10 4 H 1S -0.11286 0.17838 0.25740 -0.23391 0.14540 11 5 C 1S -0.01894 0.01257 0.01539 -0.00804 0.04585 12 1PX 0.15632 0.44845 -0.19217 -0.31089 0.14286 13 1PY 0.40276 0.07140 0.38444 0.11573 -0.06700 14 1PZ 0.16559 -0.15122 0.08602 0.12731 0.42739 15 6 H 1S -0.09520 -0.32548 0.17134 0.27260 -0.01837 16 7 H 1S -0.27101 0.09254 -0.31053 -0.21707 -0.04651 17 8 C 1S -0.01894 -0.01257 -0.01539 -0.00804 -0.04585 18 1PX -0.15632 0.44845 -0.19217 0.31089 0.14286 19 1PY 0.40276 -0.07140 -0.38444 0.11573 0.06700 20 1PZ -0.16559 -0.15122 0.08602 -0.12731 0.42739 21 9 H 1S -0.27101 -0.09254 0.31053 -0.21707 0.04651 22 10 H 1S -0.09520 0.32548 -0.17134 0.27260 0.01837 11 12 13 14 15 O V V V V Eigenvalues -- -0.35899 0.01943 0.06361 0.15998 0.19574 1 1 C 1S 0.00546 0.00902 0.00688 0.27191 -0.03594 2 1PX 0.07218 -0.08602 0.09142 0.57615 -0.04523 3 1PY -0.11057 0.16861 -0.21606 -0.02100 -0.35066 4 1PZ 0.41747 -0.41347 0.49326 -0.12127 -0.20114 5 2 H 1S 0.06053 0.04695 0.06006 0.05915 0.39824 6 3 C 1S 0.00546 -0.00902 0.00688 -0.27191 -0.03594 7 1PX -0.07219 -0.08602 -0.09142 0.57615 0.04523 8 1PY -0.11057 -0.16861 -0.21606 0.02100 -0.35066 9 1PZ -0.41747 -0.41347 -0.49326 -0.12127 0.20114 10 4 H 1S 0.06053 -0.04695 0.06006 -0.05915 0.39824 11 5 C 1S -0.02268 -0.02396 -0.03302 -0.00369 -0.08194 12 1PX 0.07057 0.07670 -0.10632 0.13603 -0.01763 13 1PY -0.23467 -0.23112 0.13202 -0.00092 -0.29754 14 1PZ 0.49380 0.48062 -0.40995 -0.03068 -0.09040 15 6 H 1S 0.01036 0.00734 0.01032 0.21662 0.08777 16 7 H 1S 0.00857 -0.00159 -0.00258 -0.09533 -0.25143 17 8 C 1S -0.02268 0.02396 -0.03302 0.00370 -0.08195 18 1PX -0.07058 0.07671 0.10632 0.13603 0.01763 19 1PY -0.23468 0.23112 0.13202 0.00092 -0.29754 20 1PZ -0.49380 0.48062 0.40995 -0.03068 0.09040 21 9 H 1S 0.00857 0.00159 -0.00258 0.09533 -0.25143 22 10 H 1S 0.01036 -0.00734 0.01032 -0.21662 0.08777 16 17 18 19 20 V V V V V Eigenvalues -- 0.21085 0.21447 0.21753 0.23287 0.23334 1 1 C 1S 0.24496 0.39099 0.26634 0.04288 -0.23157 2 1PX 0.04810 -0.15175 -0.17595 0.22236 0.20488 3 1PY 0.29882 -0.22507 -0.14661 -0.12039 0.03938 4 1PZ 0.07862 -0.03265 -0.04454 -0.08819 -0.00848 5 2 H 1S -0.43688 -0.15078 -0.10872 0.14945 0.18310 6 3 C 1S -0.24495 -0.39098 0.26636 -0.04273 -0.23160 7 1PX 0.04810 -0.15174 0.17595 0.22249 -0.20474 8 1PY -0.29882 0.22507 -0.14661 0.12036 0.03946 9 1PZ 0.07862 -0.03264 0.04454 -0.08820 0.00843 10 4 H 1S 0.43689 0.15078 -0.10873 -0.14957 0.18300 11 5 C 1S -0.07941 -0.19050 -0.09239 0.17729 0.40770 12 1PX -0.07979 -0.22667 -0.44251 -0.37062 -0.11931 13 1PY 0.18277 -0.36086 -0.12665 0.07855 0.09138 14 1PZ 0.10785 -0.11583 0.04475 0.10382 0.05625 15 6 H 1S -0.04516 -0.02366 -0.34980 -0.45955 -0.39297 16 7 H 1S 0.30265 -0.13336 0.13431 0.08343 -0.15195 17 8 C 1S 0.07941 0.19050 -0.09239 -0.17755 0.40759 18 1PX -0.07978 -0.22666 0.44252 -0.37069 0.11907 19 1PY -0.18277 0.36085 -0.12666 -0.07861 0.09133 20 1PZ 0.10785 -0.11583 -0.04475 0.10386 -0.05618 21 9 H 1S -0.30264 0.13336 0.13431 -0.08332 -0.15200 22 10 H 1S 0.04516 0.02365 -0.34981 0.45980 -0.39267 21 22 V V Eigenvalues -- 0.23589 0.24263 1 1 C 1S -0.17960 0.01343 2 1PX 0.11275 0.02089 3 1PY -0.15708 0.28343 4 1PZ -0.10933 0.08050 5 2 H 1S 0.27996 -0.20748 6 3 C 1S -0.17960 -0.01343 7 1PX -0.11276 0.02089 8 1PY -0.15707 -0.28343 9 1PZ 0.10933 0.08050 10 4 H 1S 0.27995 0.20748 11 5 C 1S -0.20085 0.37799 12 1PX -0.07851 0.06673 13 1PY 0.30210 -0.14903 14 1PZ 0.14614 -0.06867 15 6 H 1S 0.02401 -0.16876 16 7 H 1S 0.42465 -0.40838 17 8 C 1S -0.20084 -0.37800 18 1PX 0.07851 0.06673 19 1PY 0.30210 0.14904 20 1PZ -0.14614 -0.06867 21 9 H 1S 0.42464 0.40840 22 10 H 1S 0.02400 0.16876 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10585 2 1PX -0.01170 0.97876 3 1PY 0.05838 -0.02667 1.03798 4 1PZ 0.02510 -0.00893 0.03113 0.99011 5 2 H 1S 0.56275 -0.27298 0.68037 0.32737 0.85878 6 3 C 1S 0.26147 0.46087 -0.02297 -0.10652 -0.02064 7 1PX -0.46087 -0.63714 0.02239 0.18294 0.02968 8 1PY -0.02297 -0.02239 0.09255 0.01956 0.01340 9 1PZ 0.10652 0.18294 -0.01956 0.18120 0.01622 10 4 H 1S -0.02064 -0.02968 0.01340 -0.01622 -0.00240 11 5 C 1S 0.32541 -0.30033 -0.39599 -0.09587 -0.00798 12 1PX 0.32343 -0.11392 -0.40489 0.05723 -0.00465 13 1PY 0.38968 -0.39571 -0.19142 -0.39940 -0.02166 14 1PZ 0.09255 0.05573 -0.40197 0.79982 -0.01317 15 6 H 1S -0.01424 -0.00119 0.00992 0.00282 -0.02232 16 7 H 1S 0.00428 0.01144 0.01452 0.00337 0.08890 17 8 C 1S -0.00453 -0.01082 0.00786 0.00458 0.03271 18 1PX 0.01840 0.02878 0.00177 -0.02114 -0.04103 19 1PY 0.00051 -0.00664 -0.01069 0.01218 0.00364 20 1PZ -0.01513 0.00265 -0.03008 -0.01010 -0.07031 21 9 H 1S -0.01915 -0.02848 0.00012 0.00392 0.00638 22 10 H 1S 0.05261 0.07809 -0.00600 -0.01768 -0.01135 6 7 8 9 10 6 3 C 1S 1.10585 7 1PX 0.01170 0.97876 8 1PY 0.05838 0.02667 1.03799 9 1PZ -0.02510 -0.00893 -0.03113 0.99011 10 4 H 1S 0.56275 0.27298 0.68037 -0.32737 0.85878 11 5 C 1S -0.00453 0.01082 0.00786 -0.00458 0.03271 12 1PX -0.01840 0.02878 -0.00177 -0.02114 0.04103 13 1PY 0.00051 0.00664 -0.01069 -0.01218 0.00364 14 1PZ 0.01513 0.00265 0.03008 -0.01010 0.07031 15 6 H 1S 0.05261 -0.07809 -0.00600 0.01768 -0.01135 16 7 H 1S -0.01915 0.02848 0.00012 -0.00392 0.00638 17 8 C 1S 0.32541 0.30033 -0.39599 0.09587 -0.00798 18 1PX -0.32343 -0.11392 0.40489 0.05724 0.00465 19 1PY 0.38968 0.39571 -0.19142 0.39940 -0.02166 20 1PZ -0.09255 0.05573 0.40197 0.79981 0.01317 21 9 H 1S 0.00428 -0.01144 0.01452 -0.00337 0.08890 22 10 H 1S -0.01424 0.00119 0.00992 -0.00282 -0.02232 11 12 13 14 15 11 5 C 1S 1.11920 12 1PX -0.03932 1.09646 13 1PY -0.05134 -0.04587 1.06593 14 1PZ -0.00988 -0.02895 0.02952 1.04953 15 6 H 1S 0.55679 -0.79039 0.04334 0.17557 0.85117 16 7 H 1S 0.55355 0.27023 -0.68634 -0.34052 -0.00047 17 8 C 1S -0.01062 -0.01277 0.01818 -0.03161 0.00387 18 1PX 0.01277 0.00767 0.00472 -0.00013 -0.00206 19 1PY 0.01818 -0.00472 0.04763 -0.09509 -0.00700 20 1PZ 0.03161 -0.00013 0.09509 -0.13946 -0.01000 21 9 H 1S 0.00229 0.00958 -0.00111 0.00728 -0.00279 22 10 H 1S 0.00387 0.00206 -0.00700 0.01000 0.00860 16 17 18 19 20 16 7 H 1S 0.84622 17 8 C 1S 0.00229 1.11920 18 1PX -0.00958 0.03932 1.09646 19 1PY -0.00111 -0.05134 0.04587 1.06593 20 1PZ -0.00728 0.00988 -0.02895 -0.02952 1.04953 21 9 H 1S 0.01504 0.55355 -0.27023 -0.68634 0.34052 22 10 H 1S -0.00279 0.55679 0.79039 0.04334 -0.17557 21 22 21 9 H 1S 0.84622 22 10 H 1S -0.00047 0.85116 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10585 2 1PX 0.00000 0.97876 3 1PY 0.00000 0.00000 1.03798 4 1PZ 0.00000 0.00000 0.00000 0.99011 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85878 6 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 C 1S 1.10585 7 1PX 0.00000 0.97876 8 1PY 0.00000 0.00000 1.03799 9 1PZ 0.00000 0.00000 0.00000 0.99011 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.85878 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 C 1S 1.11920 12 1PX 0.00000 1.09646 13 1PY 0.00000 0.00000 1.06593 14 1PZ 0.00000 0.00000 0.00000 1.04953 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.85117 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.84622 17 8 C 1S 0.00000 1.11920 18 1PX 0.00000 0.00000 1.09646 19 1PY 0.00000 0.00000 0.00000 1.06593 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.04953 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 0.84622 22 10 H 1S 0.00000 0.85116 Gross orbital populations: 1 1 1 C 1S 1.10585 2 1PX 0.97876 3 1PY 1.03798 4 1PZ 0.99011 5 2 H 1S 0.85878 6 3 C 1S 1.10585 7 1PX 0.97876 8 1PY 1.03799 9 1PZ 0.99011 10 4 H 1S 0.85878 11 5 C 1S 1.11920 12 1PX 1.09646 13 1PY 1.06593 14 1PZ 1.04953 15 6 H 1S 0.85117 16 7 H 1S 0.84622 17 8 C 1S 1.11920 18 1PX 1.09646 19 1PY 1.06593 20 1PZ 1.04953 21 9 H 1S 0.84622 22 10 H 1S 0.85116 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.112712 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.858778 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.112712 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.858778 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.331122 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851165 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.846222 0.000000 0.000000 0.000000 8 C 0.000000 4.331122 0.000000 0.000000 9 H 0.000000 0.000000 0.846222 0.000000 10 H 0.000000 0.000000 0.000000 0.851165 Mulliken charges: 1 1 C -0.112712 2 H 0.141222 3 C -0.112712 4 H 0.141222 5 C -0.331122 6 H 0.148835 7 H 0.153778 8 C -0.331122 9 H 0.153778 10 H 0.148835 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028510 3 C 0.028510 5 C -0.028510 8 C -0.028510 APT charges: 1 1 C -0.085386 2 H 0.149132 3 C -0.085386 4 H 0.149131 5 C -0.427427 6 H 0.195535 7 H 0.168138 8 C -0.427427 9 H 0.168137 10 H 0.195536 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.063745 3 C 0.063745 5 C -0.063754 8 C -0.063754 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1425 Z= 0.0000 Tot= 0.1425 N-N= 7.061100486437D+01 E-N=-1.143423703060D+02 KE=-1.311234365010D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034314 -1.013624 2 O -0.942006 -0.919934 3 O -0.802828 -0.789250 4 O -0.683122 -0.673579 5 O -0.614237 -0.577720 6 O -0.544824 -0.475391 7 O -0.536696 -0.498287 8 O -0.471831 -0.460842 9 O -0.434992 -0.423354 10 O -0.413354 -0.383769 11 O -0.358991 -0.340422 12 V 0.019426 -0.241458 13 V 0.063607 -0.213460 14 V 0.159982 -0.164499 15 V 0.195741 -0.190133 16 V 0.210846 -0.215632 17 V 0.214468 -0.145278 18 V 0.217530 -0.160821 19 V 0.232872 -0.178389 20 V 0.233340 -0.205608 21 V 0.235895 -0.192252 22 V 0.242625 -0.195009 Total kinetic energy from orbitals=-1.311234365010D+01 Exact polarizability: 50.204 0.000 36.609 3.201 0.000 11.221 Approx polarizability: 30.368 0.000 29.174 1.593 0.000 7.184 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -3.8276 -1.9654 -1.1436 0.2217 0.3055 0.4729 Low frequencies --- 77.8275 281.9438 431.3644 Diagonal vibrational polarizability: 1.8276291 2.9965647 5.6212155 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 77.8275 281.9438 431.3644 Red. masses -- 1.6798 2.2358 1.3830 Frc consts -- 0.0060 0.1047 0.1516 IR Inten -- 0.1992 0.7314 7.4322 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.06 0.11 0.02 0.08 0.08 -0.05 0.07 0.07 2 1 0.15 -0.17 0.44 -0.03 -0.04 0.24 -0.12 0.16 -0.20 3 6 -0.02 -0.06 -0.11 -0.02 0.08 -0.08 -0.05 -0.07 0.07 4 1 -0.15 -0.17 -0.44 0.03 -0.04 -0.24 -0.12 -0.16 -0.20 5 6 -0.07 0.06 -0.08 0.20 -0.05 -0.02 0.04 0.02 -0.04 6 1 -0.04 0.05 0.07 0.22 -0.35 0.07 -0.04 0.02 -0.49 7 1 -0.17 0.18 -0.39 0.38 0.11 -0.22 0.27 -0.07 0.29 8 6 0.07 0.06 0.08 -0.20 -0.05 0.02 0.04 -0.02 -0.04 9 1 0.17 0.18 0.39 -0.38 0.11 0.22 0.27 0.07 0.29 10 1 0.04 0.05 -0.07 -0.22 -0.35 -0.07 -0.04 -0.02 -0.49 4 5 6 A A A Frequencies -- 601.6467 675.2070 915.3942 Red. masses -- 1.7113 1.3261 1.5076 Frc consts -- 0.3650 0.3562 0.7443 IR Inten -- 1.8400 0.5698 5.0016 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.14 -0.02 0.03 -0.02 0.11 0.08 -0.01 -0.02 2 1 0.02 0.12 0.07 0.08 0.01 0.08 -0.02 -0.06 0.03 3 6 -0.09 -0.14 -0.02 -0.03 -0.02 -0.11 -0.08 -0.01 0.02 4 1 0.02 -0.12 0.07 -0.08 0.01 -0.08 0.02 -0.06 -0.03 5 6 0.05 0.03 0.02 0.02 0.02 0.00 0.12 -0.01 -0.03 6 1 0.11 -0.38 0.29 -0.08 0.17 -0.52 0.14 0.52 0.16 7 1 0.27 0.24 -0.28 0.15 -0.12 0.36 -0.36 -0.16 0.02 8 6 0.05 -0.03 0.02 -0.02 0.02 0.00 -0.12 -0.01 0.03 9 1 0.27 -0.24 -0.28 -0.15 -0.12 -0.36 0.36 -0.16 -0.02 10 1 0.11 0.38 0.29 0.08 0.17 0.52 -0.14 0.52 -0.16 7 8 9 A A A Frequencies -- 935.2820 972.9286 1038.6766 Red. masses -- 1.1660 1.3857 1.5463 Frc consts -- 0.6009 0.7728 0.9829 IR Inten -- 28.9872 4.7813 38.7012 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.07 -0.05 0.05 -0.11 -0.07 0.08 0.00 2 1 0.20 -0.19 0.54 0.05 -0.26 0.60 -0.19 -0.08 0.20 3 6 -0.01 -0.02 -0.07 0.05 0.05 0.11 -0.07 -0.08 0.00 4 1 0.20 0.19 0.54 -0.05 -0.26 -0.60 -0.19 0.08 0.20 5 6 -0.01 0.00 0.03 -0.01 -0.02 0.02 0.10 -0.03 -0.04 6 1 -0.06 -0.03 -0.23 -0.03 0.02 -0.08 0.12 0.42 0.20 7 1 0.15 -0.05 0.22 0.00 -0.10 0.20 -0.34 -0.20 0.09 8 6 -0.01 0.00 0.03 0.01 -0.02 -0.02 0.10 0.03 -0.04 9 1 0.15 0.05 0.22 0.00 -0.10 -0.20 -0.34 0.20 0.09 10 1 -0.06 0.03 -0.23 0.03 0.02 0.08 0.12 -0.42 0.20 10 11 12 A A A Frequencies -- 1045.1728 1046.8725 1136.8570 Red. masses -- 1.3421 1.3379 1.6110 Frc consts -- 0.8638 0.8639 1.2268 IR Inten -- 18.0753 134.8744 0.0672 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.03 0.01 -0.02 0.03 0.11 -0.06 -0.09 2 1 -0.02 0.00 -0.02 0.02 -0.02 0.04 0.61 0.11 0.00 3 6 0.00 0.01 0.03 0.01 0.02 0.03 -0.11 -0.06 0.09 4 1 0.02 0.00 0.02 0.02 0.02 0.04 -0.61 0.11 0.00 5 6 0.02 -0.04 0.11 -0.03 0.05 -0.10 0.02 0.05 0.02 6 1 -0.09 0.18 -0.43 0.08 -0.21 0.42 0.04 -0.04 0.01 7 1 -0.09 0.19 -0.46 0.13 -0.18 0.46 0.27 0.12 0.00 8 6 -0.02 -0.04 -0.11 -0.03 -0.05 -0.10 -0.02 0.05 -0.02 9 1 0.09 0.19 0.46 0.13 0.18 0.46 -0.27 0.12 0.00 10 1 0.09 0.18 0.43 0.08 0.21 0.42 -0.04 -0.04 -0.01 13 14 15 A A A Frequencies -- 1259.3357 1285.9648 1328.6396 Red. masses -- 1.1427 1.3864 1.0873 Frc consts -- 1.0677 1.3508 1.1309 IR Inten -- 0.3143 0.2121 10.9198 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 0.03 -0.09 0.05 0.03 -0.03 -0.03 0.00 2 1 0.60 0.28 -0.03 0.50 0.29 -0.01 0.14 0.04 -0.02 3 6 -0.04 -0.01 0.03 0.09 0.05 -0.03 -0.03 0.03 0.00 4 1 0.60 -0.28 -0.03 -0.50 0.29 0.01 0.14 -0.04 -0.02 5 6 0.01 -0.05 -0.03 0.02 -0.06 -0.02 -0.02 -0.03 -0.01 6 1 0.00 -0.05 -0.02 -0.01 -0.08 -0.03 0.03 0.46 0.18 7 1 -0.19 -0.12 -0.01 -0.33 -0.16 -0.02 0.46 0.15 -0.04 8 6 0.01 0.05 -0.03 -0.02 -0.06 0.02 -0.02 0.03 -0.01 9 1 -0.19 0.12 -0.01 0.33 -0.16 0.02 0.46 -0.15 -0.04 10 1 0.00 0.05 -0.02 0.01 -0.08 0.03 0.03 -0.46 0.18 16 17 18 A A A Frequencies -- 1350.5174 1778.4181 1789.4307 Red. masses -- 1.2724 8.4040 9.0930 Frc consts -- 1.3674 15.6604 17.1549 IR Inten -- 24.4900 2.3301 0.9375 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.00 -0.02 0.27 0.33 0.07 0.37 0.28 0.05 2 1 -0.09 -0.06 0.00 -0.23 0.06 0.10 0.01 0.20 0.09 3 6 -0.08 0.00 0.02 0.27 -0.33 0.07 -0.37 0.28 -0.05 4 1 0.09 -0.06 0.00 -0.23 -0.06 0.10 -0.01 0.20 -0.09 5 6 0.03 0.06 0.02 -0.24 -0.30 -0.07 -0.24 -0.29 -0.07 6 1 -0.02 -0.49 -0.20 -0.20 0.03 0.08 -0.19 -0.01 0.02 7 1 -0.42 -0.12 0.04 0.11 -0.16 -0.10 0.11 -0.18 -0.08 8 6 -0.03 0.06 -0.02 -0.24 0.30 -0.07 0.24 -0.29 0.07 9 1 0.42 -0.12 -0.04 0.11 0.16 -0.10 -0.11 -0.18 0.08 10 1 0.02 -0.49 0.20 -0.20 -0.03 0.08 0.19 -0.01 -0.02 19 20 21 A A A Frequencies -- 2721.5827 2723.6158 2746.6228 Red. masses -- 1.0804 1.0833 1.0828 Frc consts -- 4.7148 4.7347 4.8128 IR Inten -- 34.4618 0.0608 73.3838 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.01 0.00 -0.02 -0.01 -0.02 0.04 0.02 2 1 0.13 -0.33 -0.16 -0.12 0.29 0.14 0.19 -0.50 -0.24 3 6 -0.01 -0.02 0.01 0.00 -0.02 0.01 -0.02 -0.04 0.02 4 1 0.13 0.33 -0.16 0.12 0.29 -0.14 0.19 0.50 -0.24 5 6 0.04 -0.03 -0.02 -0.04 0.03 0.02 -0.03 0.02 0.01 6 1 -0.39 -0.02 0.07 0.42 0.02 -0.08 0.29 0.01 -0.05 7 1 -0.11 0.38 0.18 0.11 -0.39 -0.18 0.05 -0.21 -0.10 8 6 0.04 0.03 -0.02 0.04 0.03 -0.02 -0.03 -0.02 0.01 9 1 -0.11 -0.38 0.18 -0.11 -0.39 0.18 0.05 0.21 -0.10 10 1 -0.39 0.02 0.07 -0.42 0.02 0.08 0.29 -0.01 -0.05 22 23 24 A A A Frequencies -- 2752.6982 2784.5687 2790.6053 Red. masses -- 1.0853 1.0550 1.0544 Frc consts -- 4.8453 4.8196 4.8381 IR Inten -- 128.4396 141.0397 74.6529 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.20 0.53 0.26 0.01 -0.04 -0.02 0.00 0.02 0.01 3 6 -0.01 -0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.20 0.53 -0.26 0.01 0.04 -0.02 0.00 0.02 -0.01 5 6 0.03 -0.02 -0.01 0.03 0.04 0.01 -0.03 -0.04 -0.01 6 1 -0.24 -0.01 0.04 -0.49 0.01 0.10 0.49 -0.01 -0.10 7 1 -0.05 0.20 0.09 0.15 -0.42 -0.21 -0.15 0.43 0.21 8 6 -0.03 -0.02 0.01 0.03 -0.04 0.01 0.03 -0.04 0.01 9 1 0.05 0.20 -0.09 0.15 0.42 -0.21 0.15 0.43 -0.21 10 1 0.24 -0.01 -0.04 -0.49 -0.01 0.10 -0.49 -0.01 0.10 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 54.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 83.89542 322.54920 390.86267 X 0.99998 0.00000 -0.00661 Y 0.00000 1.00000 0.00000 Z 0.00661 0.00000 0.99998 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.03240 0.26853 0.22160 Rotational constants (GHZ): 21.51180 5.59524 4.61733 Zero-point vibrational energy 206183.4 (Joules/Mol) 49.27902 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 111.98 405.65 620.64 865.63 971.47 (Kelvin) 1317.05 1345.66 1399.83 1494.42 1503.77 1506.21 1635.68 1811.90 1850.21 1911.61 1943.09 2558.74 2574.59 3915.75 3918.67 3951.77 3960.51 4006.37 4015.05 Zero-point correction= 0.078531 (Hartree/Particle) Thermal correction to Energy= 0.083448 Thermal correction to Enthalpy= 0.084392 Thermal correction to Gibbs Free Energy= 0.051312 Sum of electronic and zero-point Energies= 0.124983 Sum of electronic and thermal Energies= 0.129900 Sum of electronic and thermal Enthalpies= 0.130845 Sum of electronic and thermal Free Energies= 0.097764 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 52.365 16.168 69.623 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 23.874 Vibrational 50.587 10.207 7.865 Vibration 1 0.599 1.964 3.945 Vibration 2 0.681 1.707 1.522 Vibration 3 0.792 1.402 0.854 Vibration 4 0.960 1.028 0.447 Q Log10(Q) Ln(Q) Total Bot 0.250078D-23 -23.601925 -54.345441 Total V=0 0.330979D+13 12.519801 28.827907 Vib (Bot) 0.434948D-35 -35.361563 -81.423008 Vib (Bot) 1 0.264703D+01 0.422759 0.973440 Vib (Bot) 2 0.681214D+00 -0.166716 -0.383878 Vib (Bot) 3 0.403494D+00 -0.394162 -0.907592 Vib (Bot) 4 0.247765D+00 -0.605961 -1.395276 Vib (V=0) 0.575656D+01 0.760163 1.750341 Vib (V=0) 1 0.319384D+01 0.504313 1.161225 Vib (V=0) 2 0.134502D+01 0.128728 0.296406 Vib (V=0) 3 0.114250D+01 0.057857 0.133220 Vib (V=0) 4 0.105802D+01 0.024494 0.056400 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.368151D+05 4.566026 10.513663 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010638 -0.000001972 0.000004747 2 1 -0.000011052 0.000003115 -0.000010470 3 6 0.000011364 0.000001549 0.000002243 4 1 -0.000015010 -0.000003029 0.000002349 5 6 0.000007761 -0.000003285 0.000014392 6 1 -0.000003399 0.000006918 -0.000002633 7 1 -0.000003522 -0.000000507 -0.000007427 8 6 0.000014123 0.000002691 -0.000007485 9 1 -0.000006398 0.000000685 0.000004059 10 1 -0.000004504 -0.000006164 0.000000226 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015010 RMS 0.000007185 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000015129 RMS 0.000005269 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00092 0.01925 0.02098 0.02549 0.02713 Eigenvalues --- 0.04659 0.04743 0.08558 0.08610 0.10479 Eigenvalues --- 0.10540 0.10952 0.11245 0.13357 0.14020 Eigenvalues --- 0.26893 0.26927 0.27512 0.27648 0.28096 Eigenvalues --- 0.28164 0.42688 0.77718 0.78881 Angle between quadratic step and forces= 77.22 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00026010 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06686 0.00002 0.00000 0.00006 0.00006 2.06692 R2 2.77937 0.00000 0.00000 0.00001 0.00001 2.77938 R3 2.51982 0.00000 0.00000 0.00000 0.00000 2.51982 R4 2.06686 0.00002 0.00000 0.00006 0.00006 2.06692 R5 2.51982 0.00000 0.00000 0.00000 0.00000 2.51982 R6 2.04110 0.00001 0.00000 0.00003 0.00003 2.04113 R7 2.04308 -0.00001 0.00000 -0.00003 -0.00003 2.04305 R8 2.04308 -0.00001 0.00000 -0.00003 -0.00003 2.04305 R9 2.04110 0.00001 0.00000 0.00002 0.00002 2.04113 A1 1.99623 -0.00001 0.00000 -0.00006 -0.00006 1.99617 A2 2.12011 0.00000 0.00000 0.00003 0.00003 2.12013 A3 2.16677 0.00000 0.00000 0.00003 0.00003 2.16680 A4 1.99623 -0.00001 0.00000 -0.00006 -0.00006 1.99617 A5 2.16677 0.00000 0.00000 0.00003 0.00003 2.16680 A6 2.12011 0.00000 0.00000 0.00003 0.00003 2.12013 A7 2.15130 0.00000 0.00000 -0.00004 -0.00004 2.15126 A8 2.15485 0.00000 0.00000 -0.00002 -0.00002 2.15483 A9 1.97701 0.00001 0.00000 0.00006 0.00006 1.97708 A10 2.15484 0.00000 0.00000 -0.00002 -0.00002 2.15483 A11 2.15131 0.00000 0.00000 -0.00005 -0.00005 2.15126 A12 1.97701 0.00001 0.00000 0.00006 0.00006 1.97708 D1 -0.75055 0.00000 0.00000 -0.00047 -0.00047 -0.75101 D2 2.37760 0.00000 0.00000 -0.00050 -0.00050 2.37710 D3 2.37760 0.00000 0.00000 -0.00050 -0.00050 2.37710 D4 -0.77744 0.00000 0.00000 -0.00053 -0.00053 -0.77798 D5 -0.00177 0.00000 0.00000 0.00003 0.00003 -0.00174 D6 3.13192 0.00000 0.00000 0.00011 0.00011 3.13203 D7 -3.12900 0.00000 0.00000 0.00007 0.00007 -3.12893 D8 0.00470 0.00000 0.00000 0.00014 0.00014 0.00484 D9 0.00470 0.00000 0.00000 0.00014 0.00014 0.00484 D10 -3.12900 0.00000 0.00000 0.00007 0.00007 -3.12893 D11 3.13193 0.00000 0.00000 0.00011 0.00011 3.13203 D12 -0.00177 0.00000 0.00000 0.00003 0.00003 -0.00174 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000693 0.001800 YES RMS Displacement 0.000260 0.001200 YES Predicted change in Energy=-3.523156D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0937 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4708 -DE/DX = 0.0 ! ! R3 R(1,5) 1.3334 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0937 -DE/DX = 0.0 ! ! R5 R(3,8) 1.3334 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0801 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0812 -DE/DX = 0.0 ! ! R8 R(8,9) 1.0812 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0801 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.3756 -DE/DX = 0.0 ! ! A2 A(2,1,5) 121.4732 -DE/DX = 0.0 ! ! A3 A(3,1,5) 124.1466 -DE/DX = 0.0 ! ! A4 A(1,3,4) 114.3756 -DE/DX = 0.0 ! ! A5 A(1,3,8) 124.1467 -DE/DX = 0.0 ! ! A6 A(4,3,8) 121.4731 -DE/DX = 0.0 ! ! A7 A(1,5,6) 123.2606 -DE/DX = 0.0 ! ! A8 A(1,5,7) 123.4635 -DE/DX = 0.0 ! ! A9 A(6,5,7) 113.2745 -DE/DX = 0.0 ! ! A10 A(3,8,9) 123.4635 -DE/DX = 0.0 ! ! A11 A(3,8,10) 123.2607 -DE/DX = 0.0 ! ! A12 A(9,8,10) 113.2744 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -43.0031 -DE/DX = 0.0 ! ! D2 D(2,1,3,8) 136.2264 -DE/DX = 0.0 ! ! D3 D(5,1,3,4) 136.2262 -DE/DX = 0.0 ! ! D4 D(5,1,3,8) -44.5443 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) -0.1015 -DE/DX = 0.0 ! ! D6 D(2,1,5,7) 179.446 -DE/DX = 0.0 ! ! D7 D(3,1,5,6) -179.2784 -DE/DX = 0.0 ! ! D8 D(3,1,5,7) 0.2691 -DE/DX = 0.0 ! ! D9 D(1,3,8,9) 0.269 -DE/DX = 0.0 ! ! D10 D(1,3,8,10) -179.2786 -DE/DX = 0.0 ! ! D11 D(4,3,8,9) 179.4462 -DE/DX = 0.0 ! ! D12 D(4,3,8,10) -0.1014 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-269|Freq|RPM6|ZDO|C4H6|QL2415|19-Nov-2017|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,-1.9172406052,0.259220766,0.0063178004|H,-2.6941 163249,0.7047888685,-0.6215307571|C,-1.9255743081,-1.2113373762,0.0304 563632|H,-2.9213094333,-1.655767923,0.1156270349|C,-1.0589318826,1.014 2103147,0.6928543275|H,-1.0729113154,2.0940478659,0.6733810796|H,-0.28 49320365,0.608400757,1.329355618|C,-0.8309172725,-1.9675811883,-0.0581 824121|H,0.1672308649,-1.5629087818,-0.1521442512|H,-0.8546677164,-3.0 473959029,-0.0502578133||Version=EM64W-G09RevD.01|State=1-A|HF=0.04645 22|RMSD=2.566e-010|RMSF=7.185e-006|ZeroPoint=0.0785311|Thermal=0.08344 82|Dipole=-0.0536055,0.0000341,-0.0164094|DipoleDeriv=-0.1855379,-0.00 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TRUISM ... THAT WE SHOULD CULTIVATE THE HABIT OF THINKING OF WHAT WE ARE DOING. THE PRECISE OPPOSITE IS THE CASE. CIVILIZATION ADVANCES BY EXTENDING THE NUMBER OF IMPORTANT OPERATIONS WHICH WE CAN PERFORM WITHOUT THINKING ABOUT THEM. -- ALFRED NORTH WHITEHEAD 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 Sun Nov 19 11:47:05 2017.