Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 15296. 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 02-Nov-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\1\at3815mindieneMO.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 3.13858 5.33438 -1.04643 H 2.60728 6.26315 -1.04716 H 4.20858 5.33223 -1.04646 C 4.53663 2.91277 -1.04474 H 5.0753 3.83729 -1.04521 H 5.0698 1.98507 -1.04428 C 2.43785 4.12075 -1.04543 H 1.36786 4.11642 -1.04518 C 3.13523 2.91277 -1.04474 H 2.59645 1.98832 -1.04422 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) 1.07 estimate D2E/DX2 ! ! R3 R(1,7) 1.4014 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.07 estimate D2E/DX2 ! ! R6 R(4,9) 1.4014 estimate D2E/DX2 ! ! R7 R(7,8) 1.07 estimate D2E/DX2 ! ! R8 R(7,9) 1.3948 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.8865 estimate D2E/DX2 ! ! A2 A(2,1,7) 120.2269 estimate D2E/DX2 ! ! A3 A(3,1,7) 119.8865 estimate D2E/DX2 ! ! A4 A(5,4,6) 119.8865 estimate D2E/DX2 ! ! A5 A(5,4,9) 120.2269 estimate D2E/DX2 ! ! A6 A(6,4,9) 119.8865 estimate D2E/DX2 ! ! A7 A(1,7,8) 120.2332 estimate D2E/DX2 ! ! A8 A(1,7,9) 120.0 estimate D2E/DX2 ! ! A9 A(8,7,9) 119.7668 estimate D2E/DX2 ! ! A10 A(4,9,7) 119.9985 estimate D2E/DX2 ! ! A11 A(4,9,10) 120.234 estimate D2E/DX2 ! ! A12 A(7,9,10) 119.7676 estimate D2E/DX2 ! ! D1 D(2,1,7,8) -0.0129 estimate D2E/DX2 ! ! D2 D(2,1,7,9) 179.9871 estimate D2E/DX2 ! ! D3 D(3,1,7,8) 179.9871 estimate D2E/DX2 ! ! D4 D(3,1,7,9) -0.0129 estimate D2E/DX2 ! ! D5 D(5,4,9,7) 0.0037 estimate D2E/DX2 ! ! D6 D(5,4,9,10) -179.9963 estimate D2E/DX2 ! ! D7 D(6,4,9,7) -179.9963 estimate D2E/DX2 ! ! D8 D(6,4,9,10) 0.0037 estimate D2E/DX2 ! ! D9 D(1,7,9,4) 0.0149 estimate D2E/DX2 ! ! D10 D(1,7,9,10) -179.9851 estimate D2E/DX2 ! ! D11 D(8,7,9,4) -179.9851 estimate D2E/DX2 ! ! D12 D(8,7,9,10) 0.0149 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 3.138583 5.334375 -1.046427 2 1 0 2.607282 6.263148 -1.047159 3 1 0 4.208581 5.332228 -1.046458 4 6 0 4.536633 2.912770 -1.044744 5 1 0 5.075299 3.837291 -1.045206 6 1 0 5.069797 1.985066 -1.044280 7 6 0 2.437851 4.120746 -1.045426 8 1 0 1.367860 4.116420 -1.045182 9 6 0 3.135233 2.912770 -1.044744 10 1 0 2.596453 1.988316 -1.044222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.852234 0.000000 4 C 2.796197 3.866191 2.441597 0.000000 5 H 2.447883 3.460620 1.728016 1.070000 0.000000 6 H 3.866195 4.936190 3.456182 1.070000 1.852234 7 C 1.401400 2.149092 2.145501 2.421589 2.652636 8 H 2.149158 2.478833 3.089966 3.389675 3.717932 9 C 2.421608 3.391721 2.646857 1.401400 2.149092 10 H 3.389694 4.274847 3.712238 2.149166 3.092473 6 7 8 9 10 6 H 0.000000 7 C 3.389435 0.000000 8 H 4.271652 1.070000 0.000000 9 C 2.145501 1.394829 2.138313 0.000000 10 H 2.473345 2.138321 2.457289 1.070000 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.398387 -0.566161 0.000048 2 1 0 -2.468380 -0.570214 0.000167 3 1 0 -0.861713 -1.491840 0.000017 4 6 0 1.397810 -0.566662 -0.000033 5 1 0 0.866299 -1.495315 -0.000246 6 1 0 2.467808 -0.564757 0.000116 7 6 0 -0.697477 0.647366 -0.000067 8 1 0 -1.228541 1.576275 -0.000244 9 6 0 0.697352 0.647125 0.000050 10 1 0 1.228748 1.575843 0.000203 --------------------------------------------------------------------- Rotational constants (GHZ): 18.1209318 6.7016293 4.8923142 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.642568981621 -1.069889094665 0.000091017703 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 -4.664561414101 -1.077548558214 0.000315250547 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H3 Shell 3 S 6 bf 6 - 6 -1.628401878254 -2.819168169031 0.000032445510 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C4 Shell 4 SP 6 bf 7 - 10 2.641477261184 -1.070836703660 -0.000063042121 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 11 - 11 1.637067814001 -2.825736597777 -0.000464685935 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 12 - 12 4.663480992585 -1.067235413357 0.000219562230 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 C7 Shell 7 SP 6 bf 13 - 16 -1.318041369605 1.223344277414 -0.000126208440 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 17 - 17 -2.321606053550 2.978727426181 -0.000461093506 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 C9 Shell 9 SP 6 bf 18 - 21 1.317803527213 1.222889634669 0.000094142160 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 H10 Shell 10 S 6 bf 22 - 22 2.321997916289 2.977912629652 0.000383065341 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 71.3391350249 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.636271657632E-01 A.U. after 13 cycles NFock= 12 Conv=0.45D-08 -V/T= 1.0048 ********************************************************************** 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 -- -1.04697 -0.91187 -0.82446 -0.67201 -0.63071 Alpha occ. eigenvalues -- -0.55238 -0.50668 -0.46271 -0.45514 -0.43545 Alpha occ. eigenvalues -- -0.33345 Alpha virt. eigenvalues -- -0.00461 0.06844 0.17555 0.18108 0.20534 Alpha virt. eigenvalues -- 0.21159 0.22266 0.22401 0.23531 0.23583 Alpha virt. eigenvalues -- 0.24919 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.04697 -0.91187 -0.82446 -0.67201 -0.63071 1 1 C 1S 0.35380 -0.47288 0.37622 -0.25610 -0.08692 2 1PX 0.11080 0.00970 -0.04845 0.10837 0.37102 3 1PY 0.10008 -0.10523 -0.14344 0.29887 -0.12692 4 1PZ -0.00001 0.00001 0.00000 -0.00004 -0.00002 5 2 H 1S 0.11627 -0.22853 0.20673 -0.20046 -0.28092 6 3 H 1S 0.16746 -0.15937 0.25788 -0.23115 0.15812 7 4 C 1S 0.35395 0.47297 0.37595 0.25613 -0.08645 8 1PX -0.11048 0.01042 0.04863 0.10774 -0.37084 9 1PY 0.10035 0.10548 -0.14344 -0.29933 -0.12677 10 1PZ 0.00000 0.00001 -0.00001 -0.00004 -0.00005 11 5 H 1S 0.16688 0.15924 0.25791 0.23257 0.15716 12 6 H 1S 0.11669 0.22919 0.20629 0.19909 -0.28111 13 7 C 1S 0.51039 -0.31770 -0.29159 0.31121 -0.00612 14 1PX 0.09925 0.22513 -0.19628 -0.18973 0.33084 15 1PY -0.09432 0.10029 -0.25012 0.14866 -0.24994 16 1PZ 0.00002 0.00000 0.00000 -0.00005 0.00002 17 8 H 1S 0.17782 -0.16039 -0.20084 0.29085 -0.25224 18 9 C 1S 0.51059 0.31730 -0.29177 -0.31109 -0.00492 19 1PX -0.09912 0.22563 0.19611 -0.19012 -0.33016 20 1PY -0.09427 -0.10024 -0.25010 -0.14863 -0.24948 21 1PZ -0.00002 0.00000 0.00000 -0.00005 -0.00005 22 10 H 1S 0.17797 0.16042 -0.20091 -0.29093 -0.25122 6 7 8 9 10 O O O O O Eigenvalues -- -0.55238 -0.50668 -0.46271 -0.45514 -0.43545 1 1 C 1S -0.00512 0.06567 -0.00908 0.01799 -0.00004 2 1PX 0.06193 0.50526 0.33868 -0.11190 0.00016 3 1PY 0.45168 -0.00220 -0.01366 0.42168 -0.00024 4 1PZ -0.00002 -0.00002 -0.00019 0.00025 0.41174 5 2 H 1S -0.05452 -0.33718 -0.27361 0.09292 -0.00012 6 3 H 1S -0.28721 0.18163 0.16857 -0.28699 0.00021 7 4 C 1S -0.00538 -0.06617 -0.00907 -0.01751 0.00003 8 1PX -0.05903 0.50384 -0.34424 -0.10432 -0.00015 9 1PY 0.45305 0.00004 -0.02248 -0.41929 0.00016 10 1PZ 0.00007 0.00012 -0.00016 0.00012 0.41196 11 5 H 1S -0.28971 -0.17841 0.17465 0.28247 -0.00007 12 6 H 1S -0.05117 0.33605 -0.27779 -0.08815 -0.00007 13 7 C 1S 0.02944 0.06128 -0.03343 -0.05190 0.00002 14 1PX -0.20084 0.00516 -0.46153 0.01007 -0.00019 15 1PY -0.37778 -0.26583 0.08899 -0.36446 0.00035 16 1PZ 0.00004 0.00008 -0.00024 0.00042 0.57472 17 8 H 1S -0.14742 -0.14016 0.23118 -0.29861 0.00028 18 9 C 1S 0.02842 -0.06226 -0.03121 0.05325 -0.00005 19 1PX 0.20029 0.00712 0.46206 0.00172 0.00008 20 1PY -0.37791 0.26911 0.09454 0.36076 -0.00027 21 1PZ 0.00001 0.00011 -0.00011 0.00037 0.57486 22 10 H 1S -0.14817 0.14247 0.23682 0.29328 -0.00012 11 12 13 14 15 O V V V V Eigenvalues -- -0.33345 -0.00461 0.06844 0.17555 0.18108 1 1 C 1S 0.00001 0.00001 0.00001 0.06618 0.15503 2 1PX 0.00009 0.00006 -0.00003 0.19841 0.13145 3 1PY 0.00001 0.00004 0.00001 0.13773 0.40794 4 1PZ 0.57988 0.57475 -0.40482 -0.00005 0.00000 5 2 H 1S -0.00003 0.00001 -0.00003 0.19390 0.00726 6 3 H 1S 0.00002 -0.00001 0.00003 -0.05768 0.16368 7 4 C 1S 0.00001 -0.00001 0.00002 -0.07008 0.15237 8 1PX 0.00007 -0.00007 -0.00007 0.20289 -0.12958 9 1PY 0.00011 -0.00010 -0.00003 -0.14490 0.40240 10 1PZ -0.57986 0.57482 0.40451 0.00001 0.00003 11 5 H 1S -0.00001 0.00000 0.00000 0.05589 0.16283 12 6 H 1S 0.00000 0.00000 0.00000 -0.19515 0.00537 13 7 C 1S 0.00001 0.00000 -0.00001 0.15268 -0.11829 14 1PX -0.00004 0.00002 -0.00005 0.59018 0.10051 15 1PY 0.00005 -0.00006 0.00009 0.10393 0.42290 16 1PZ 0.40482 -0.41165 0.57997 0.00005 -0.00009 17 8 H 1S 0.00001 0.00000 -0.00004 0.09992 -0.25976 18 9 C 1S -0.00002 -0.00001 0.00001 -0.14894 -0.11957 19 1PX 0.00006 0.00006 0.00003 0.59292 -0.08824 20 1PY 0.00003 0.00005 0.00008 -0.11259 0.41936 21 1PZ -0.40451 -0.41205 -0.57977 0.00004 0.00008 22 10 H 1S -0.00002 0.00003 -0.00003 -0.09622 -0.26189 16 17 18 19 20 V V V V V Eigenvalues -- 0.20534 0.21159 0.22266 0.22401 0.23531 1 1 C 1S 0.22121 -0.25109 -0.06568 -0.35178 -0.23800 2 1PX 0.10040 -0.34290 -0.07975 0.16743 0.39067 3 1PY 0.35811 0.05061 0.17550 0.18124 -0.02820 4 1PZ -0.00002 0.00004 0.00000 -0.00003 -0.00003 5 2 H 1S -0.09195 -0.14363 -0.02343 0.40882 0.50183 6 3 H 1S 0.10302 0.37125 0.26979 0.26375 -0.01496 7 4 C 1S -0.22705 -0.24603 0.05053 -0.35579 0.22437 8 1PX 0.11432 0.34175 -0.07894 -0.16682 0.36076 9 1PY -0.35785 0.06653 -0.16879 0.18446 0.00803 10 1PZ -0.00005 0.00006 -0.00005 0.00000 0.00005 11 5 H 1S -0.09277 0.37992 -0.25545 0.27219 -0.00287 12 6 H 1S 0.08398 -0.14733 0.03435 0.41028 -0.46570 13 7 C 1S -0.44885 0.25992 0.24167 -0.11858 -0.08001 14 1PX -0.06399 -0.17376 -0.02154 0.06269 -0.24069 15 1PY 0.26475 -0.04742 0.34363 -0.13633 0.05970 16 1PZ -0.00004 -0.00002 -0.00004 0.00004 -0.00002 17 8 H 1S 0.11198 -0.24125 -0.45708 0.20808 -0.09305 18 9 C 1S 0.45601 0.25068 -0.24279 -0.10908 0.10445 19 1PX -0.05975 0.17181 -0.02210 -0.06058 -0.21869 20 1PY -0.26837 -0.03615 -0.34984 -0.12538 -0.04413 21 1PZ -0.00002 0.00001 -0.00003 -0.00003 -0.00003 22 10 H 1S -0.11665 -0.24226 0.46237 0.19146 0.05670 21 22 V V Eigenvalues -- 0.23583 0.24919 1 1 C 1S 0.11005 -0.30752 2 1PX -0.23518 -0.15134 3 1PY 0.21412 0.21073 4 1PZ 0.00001 0.00001 5 2 H 1S -0.28471 0.07045 6 3 H 1S 0.16676 0.47584 7 4 C 1S 0.13509 0.30639 8 1PX 0.27518 -0.14742 9 1PY 0.22028 -0.21093 10 1PZ 0.00007 -0.00005 11 5 H 1S 0.16995 -0.47395 12 6 H 1S -0.33722 -0.07198 13 7 C 1S -0.24889 -0.03288 14 1PX 0.20288 0.07632 15 1PY -0.13506 -0.24356 16 1PZ 0.00003 0.00002 17 8 H 1S 0.34449 0.20578 18 9 C 1S -0.24087 0.03389 19 1PX -0.22725 0.07702 20 1PY -0.13839 0.24248 21 1PZ -0.00004 0.00003 22 10 H 1S 0.35206 -0.20588 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.13643 2 1PX -0.03168 1.10093 3 1PY -0.05811 -0.04527 1.05822 4 1PZ 0.00000 0.00001 -0.00001 1.01158 5 2 H 1S 0.57005 -0.80420 0.00162 0.00006 0.85548 6 3 H 1S 0.56758 0.40264 -0.69212 0.00001 -0.01451 7 4 C 1S -0.03924 -0.02721 0.01942 0.00002 0.01438 8 1PX 0.02712 0.01117 -0.01383 0.00003 -0.00952 9 1PY 0.01936 0.01399 -0.05144 0.00007 -0.00799 10 1PZ -0.00001 -0.00004 -0.00005 -0.33325 0.00000 11 5 H 1S 0.00163 0.02102 -0.00246 -0.00001 -0.00006 12 6 H 1S 0.01446 0.00968 -0.00815 0.00000 0.00040 13 7 C 1S 0.29037 0.25265 0.42371 -0.00004 -0.01388 14 1PX -0.23923 -0.08478 -0.32894 -0.00001 0.00206 15 1PY -0.42825 -0.32154 -0.46583 0.00016 0.01367 16 1PZ 0.00004 0.00010 0.00009 0.94276 0.00001 17 8 H 1S -0.01057 -0.00485 -0.02586 0.00000 -0.01468 18 9 C 1S -0.00413 -0.01596 0.00612 0.00000 0.04642 19 1PX 0.00936 0.02180 0.01631 -0.00001 -0.06254 20 1PY 0.00988 -0.00751 0.00755 -0.00002 -0.00472 21 1PZ 0.00000 0.00001 0.00001 0.00425 -0.00001 22 10 H 1S 0.04220 0.03294 0.05576 -0.00004 -0.01223 6 7 8 9 10 6 3 H 1S 0.84928 7 4 C 1S 0.00199 1.13638 8 1PX -0.02157 0.03137 1.10105 9 1PY -0.00284 -0.05824 0.04510 1.05800 10 1PZ 0.00001 0.00000 0.00001 0.00001 1.01190 11 5 H 1S 0.07869 0.56832 -0.39966 -0.69322 -0.00015 12 6 H 1S -0.00010 0.56931 0.80476 0.00474 0.00011 13 7 C 1S -0.00012 -0.00399 0.01596 0.00601 0.00000 14 1PX 0.00844 -0.00926 0.02198 -0.01625 0.00000 15 1PY 0.01932 0.00979 0.00751 0.00765 0.00001 16 1PZ -0.00001 0.00000 0.00000 -0.00001 0.00405 17 8 H 1S 0.07597 0.04215 -0.03309 0.05572 0.00002 18 9 C 1S -0.01838 0.29034 -0.25368 0.42310 0.00003 19 1PX 0.02185 0.23887 -0.08537 0.32823 -0.00007 20 1PY 0.00084 -0.42849 0.32286 -0.46526 -0.00015 21 1PZ 0.00001 -0.00003 -0.00009 -0.00016 0.94275 22 10 H 1S 0.00827 -0.01074 0.00494 -0.02578 -0.00001 11 12 13 14 15 11 5 H 1S 0.84912 12 6 H 1S -0.01449 0.85570 13 7 C 1S -0.01833 0.04644 1.10355 14 1PX -0.02167 0.06250 -0.03079 0.99598 15 1PY 0.00097 -0.00471 0.05852 -0.03766 1.04045 16 1PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 17 8 H 1S 0.00815 -0.01216 0.57436 -0.39699 0.69204 18 9 C 1S -0.00035 -0.01368 0.28677 0.49137 -0.00949 19 1PX -0.00850 -0.00161 -0.49162 -0.64824 0.00024 20 1PY 0.01983 0.01336 -0.00919 0.00023 0.09963 21 1PZ 0.00000 0.00000 -0.00005 -0.00009 0.00002 22 10 H 1S 0.07600 -0.01479 -0.01865 -0.02111 0.00277 16 17 18 19 20 16 1PZ 0.98835 17 8 H 1S -0.00010 0.85979 18 9 C 1S 0.00003 -0.01864 1.10362 19 1PX -0.00006 0.02113 0.03090 0.99602 20 1PY -0.00001 0.00274 0.05852 0.03767 1.04026 21 1PZ 0.33325 0.00000 0.00001 0.00001 0.00001 22 10 H 1S 0.00001 -0.01187 0.57455 0.39735 0.69167 21 22 21 1PZ 0.98817 22 10 H 1S 0.00012 0.85975 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.13643 2 1PX 0.00000 1.10093 3 1PY 0.00000 0.00000 1.05822 4 1PZ 0.00000 0.00000 0.00000 1.01158 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85548 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.84928 7 4 C 1S 0.00000 1.13638 8 1PX 0.00000 0.00000 1.10105 9 1PY 0.00000 0.00000 0.00000 1.05800 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.01190 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.84912 12 6 H 1S 0.00000 0.85570 13 7 C 1S 0.00000 0.00000 1.10355 14 1PX 0.00000 0.00000 0.00000 0.99598 15 1PY 0.00000 0.00000 0.00000 0.00000 1.04045 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 0.98835 17 8 H 1S 0.00000 0.85979 18 9 C 1S 0.00000 0.00000 1.10362 19 1PX 0.00000 0.00000 0.00000 0.99602 20 1PY 0.00000 0.00000 0.00000 0.00000 1.04026 21 1PZ 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 1PZ 0.98817 22 10 H 1S 0.00000 0.85975 Gross orbital populations: 1 1 1 C 1S 1.13643 2 1PX 1.10093 3 1PY 1.05822 4 1PZ 1.01158 5 2 H 1S 0.85548 6 3 H 1S 0.84928 7 4 C 1S 1.13638 8 1PX 1.10105 9 1PY 1.05800 10 1PZ 1.01190 11 5 H 1S 0.84912 12 6 H 1S 0.85570 13 7 C 1S 1.10355 14 1PX 0.99598 15 1PY 1.04045 16 1PZ 0.98835 17 8 H 1S 0.85979 18 9 C 1S 1.10362 19 1PX 0.99602 20 1PY 1.04026 21 1PZ 0.98817 22 10 H 1S 0.85975 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.307161 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.855476 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.849277 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.307332 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.849116 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.855698 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 4.128327 0.000000 0.000000 0.000000 8 H 0.000000 0.859792 0.000000 0.000000 9 C 0.000000 0.000000 4.128071 0.000000 10 H 0.000000 0.000000 0.000000 0.859750 Mulliken charges: 1 1 C -0.307161 2 H 0.144524 3 H 0.150723 4 C -0.307332 5 H 0.150884 6 H 0.144302 7 C -0.128327 8 H 0.140208 9 C -0.128071 10 H 0.140250 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.011913 4 C -0.012146 7 C 0.011881 9 C 0.012178 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0027 Y= 0.0442 Z= 0.0000 Tot= 0.0443 N-N= 7.133913502493D+01 E-N=-1.157662548405D+02 KE=-1.312110113053D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.046967 -1.026892 2 O -0.911865 -0.895065 3 O -0.824459 -0.811763 4 O -0.672014 -0.665734 5 O -0.630712 -0.594452 6 O -0.552380 -0.491949 7 O -0.506684 -0.478172 8 O -0.462706 -0.435109 9 O -0.455145 -0.434340 10 O -0.435449 -0.402780 11 O -0.333450 -0.324294 12 V -0.004613 -0.256117 13 V 0.068437 -0.207615 14 V 0.175549 -0.135939 15 V 0.181080 -0.156104 16 V 0.205339 -0.166976 17 V 0.211593 -0.208359 18 V 0.222664 -0.203928 19 V 0.224010 -0.218886 20 V 0.235314 -0.180899 21 V 0.235829 -0.186894 22 V 0.249189 -0.191213 Total kinetic energy from orbitals=-1.312110113053D+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 -0.045263856 -0.051219726 0.000045042 2 1 0.002980287 0.003644281 0.000001605 3 1 0.003650118 0.007243250 -0.000010779 4 6 -0.066976226 -0.014102045 0.000008443 5 1 0.007620782 -0.000491974 -0.000000402 6 1 0.005066503 0.000716546 0.000000751 7 6 0.015241845 0.097461029 -0.000070776 8 1 -0.009886039 0.000533695 -0.000003227 9 6 0.092028257 -0.034968152 0.000025334 10 1 -0.004461670 -0.008816902 0.000004009 ------------------------------------------------------------------- Cartesian Forces: Max 0.097461029 RMS 0.031170510 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.066576048 RMS 0.019796863 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 --- 0.02070 0.02070 0.02070 0.02070 0.02113 Eigenvalues --- 0.02113 0.02157 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.45389 0.45389 0.46488 RFO step: Lambda=-3.13785562D-02 EMin= 2.07023635D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.17586584 RMS(Int)= 0.00717115 Iteration 2 RMS(Cart)= 0.00980449 RMS(Int)= 0.00001676 Iteration 3 RMS(Cart)= 0.00002190 RMS(Int)= 0.00000001 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00168 0.00000 0.00417 0.00417 2.02618 R2 2.02201 0.00364 0.00000 0.00901 0.00901 2.03101 R3 2.64826 -0.05425 0.00000 -0.11178 -0.11178 2.53648 R4 2.02201 0.00341 0.00000 0.00845 0.00845 2.03046 R5 2.02201 0.00190 0.00000 0.00471 0.00471 2.02672 R6 2.64826 -0.05429 0.00000 -0.11187 -0.11187 2.53639 R7 2.02201 0.00988 0.00000 0.02448 0.02448 2.04649 R8 2.63584 0.06658 0.00000 0.13416 0.13416 2.77000 R9 2.02201 0.00986 0.00000 0.02444 0.02444 2.04644 A1 2.09241 -0.00785 0.00000 -0.04102 -0.04102 2.05140 A2 2.09836 0.00104 0.00000 0.00543 0.00543 2.10379 A3 2.09241 0.00681 0.00000 0.03559 0.03559 2.12800 A4 2.09241 -0.00781 0.00000 -0.04079 -0.04079 2.05162 A5 2.09836 0.00601 0.00000 0.03140 0.03140 2.12975 A6 2.09241 0.00180 0.00000 0.00939 0.00939 2.10181 A7 2.09847 -0.01404 0.00000 -0.05658 -0.05658 2.04188 A8 2.09440 0.02692 0.00000 0.10711 0.10711 2.20150 A9 2.09032 -0.01288 0.00000 -0.05052 -0.05052 2.03980 A10 2.09437 0.02691 0.00000 0.10707 0.10707 2.20143 A11 2.09848 -0.01405 0.00000 -0.05662 -0.05662 2.04186 A12 2.09034 -0.01287 0.00000 -0.05044 -0.05044 2.03990 D1 -0.00022 0.00000 0.00000 0.00009 0.00009 -0.00014 D2 3.14137 0.00000 0.00000 0.00007 0.00007 3.14144 D3 3.14137 0.00000 0.00000 0.00009 0.00009 3.14146 D4 -0.00022 0.00000 0.00000 0.00007 0.00007 -0.00015 D5 0.00006 0.00000 0.00000 -0.00002 -0.00002 0.00005 D6 -3.14153 0.00000 0.00000 -0.00001 -0.00001 -3.14153 D7 -3.14153 0.00000 0.00000 -0.00002 -0.00002 -3.14155 D8 0.00006 0.00000 0.00000 -0.00001 -0.00001 0.00005 D9 0.00026 0.00000 0.00000 0.00003 0.00003 0.00029 D10 -3.14133 0.00000 0.00000 0.00002 0.00002 -3.14132 D11 -3.14133 0.00000 0.00000 0.00001 0.00001 -3.14132 D12 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 Item Value Threshold Converged? Maximum Force 0.066576 0.000450 NO RMS Force 0.019797 0.000300 NO Maximum Displacement 0.459441 0.001800 NO RMS Displacement 0.170766 0.001200 NO Predicted change in Energy=-1.701586D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.044128 5.425080 -1.046487 2 1 0 2.420372 6.297178 -1.047111 3 1 0 4.108336 5.575354 -1.046689 4 6 0 4.567397 2.784086 -1.044642 5 1 0 5.231618 3.628657 -1.045058 6 1 0 5.008181 1.806356 -1.044115 7 6 0 2.500583 4.197814 -1.045498 8 1 0 1.419214 4.139191 -1.045236 9 6 0 3.232942 2.928058 -1.044760 10 1 0 2.640800 2.021357 -1.044253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072207 0.000000 3 H 1.074766 1.835826 0.000000 4 C 3.048804 4.117225 2.828766 0.000000 5 H 2.830592 3.876095 2.247530 1.074472 0.000000 6 H 4.117363 5.183074 3.874928 1.072495 1.835948 7 C 1.342246 2.100897 2.117189 2.504067 2.789711 8 H 2.072162 2.378913 3.048597 3.427443 3.846435 9 C 2.504152 3.465725 2.788278 1.342199 2.117910 10 H 3.427537 4.281500 3.845070 2.072084 3.048894 6 7 8 9 10 6 H 0.000000 7 C 3.465129 0.000000 8 H 4.280514 1.082957 0.000000 9 C 2.099926 1.465821 2.180929 0.000000 10 H 2.377125 2.180969 2.444891 1.082931 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.524526 -0.510729 0.000044 2 1 0 -2.591611 -0.406053 0.000090 3 1 0 -1.123064 -1.507699 0.000091 4 6 0 1.524278 -0.510955 -0.000032 5 1 0 1.124466 -1.508271 -0.000236 6 1 0 2.591462 -0.404357 0.000102 7 6 0 -0.732909 0.573230 -0.000064 8 1 0 -1.222338 1.539281 -0.000235 9 6 0 0.732912 0.573129 0.000049 10 1 0 1.222553 1.539044 0.000202 --------------------------------------------------------------------- Rotational constants (GHZ): 21.2100172 5.7587902 4.5290857 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 70.7123593384 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\1\at3815mindieneMO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000003 0.000002 0.000054 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.486582757532E-01 A.U. after 12 cycles NFock= 11 Conv=0.28D-08 -V/T= 1.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000813905 -0.014389216 0.000011169 2 1 0.001834079 0.006171771 -0.000001638 3 1 0.002013695 0.004875077 -0.000007291 4 6 -0.012849932 0.006122952 -0.000003461 5 1 0.005208227 -0.000598131 -0.000000534 6 1 0.006340228 -0.001405447 0.000001648 7 6 0.005493238 0.006100905 -0.000005400 8 1 -0.006330489 -0.006596135 0.000003049 9 6 0.007996997 0.001896665 0.000002764 10 1 -0.008892136 -0.002178442 -0.000000307 ------------------------------------------------------------------- Cartesian Forces: Max 0.014389216 RMS 0.005327921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008104294 RMS 0.003847849 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= -1.50D-02 DEPred=-1.70D-02 R= 8.80D-01 TightC=F SS= 1.41D+00 RLast= 2.91D-01 DXNew= 5.0454D-01 8.7234D-01 Trust test= 8.80D-01 RLast= 2.91D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02070 0.02070 0.02070 0.02070 0.02114 Eigenvalues --- 0.02114 0.02157 0.14748 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16177 0.22000 0.24671 Eigenvalues --- 0.35759 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37246 0.45197 0.45390 0.51099 RFO step: Lambda=-2.34146367D-03 EMin= 2.07023633D-02 Quartic linear search produced a step of -0.00697. Iteration 1 RMS(Cart)= 0.02498244 RMS(Int)= 0.00042224 Iteration 2 RMS(Cart)= 0.00042907 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02618 0.00395 -0.00003 0.01081 0.01078 2.03696 R2 2.03101 0.00268 -0.00006 0.00781 0.00775 2.03876 R3 2.53648 -0.00183 0.00078 -0.01298 -0.01220 2.52428 R4 2.03046 0.00275 -0.00006 0.00796 0.00790 2.03836 R5 2.02672 0.00389 -0.00003 0.01068 0.01064 2.03737 R6 2.53639 -0.00174 0.00078 -0.01279 -0.01201 2.52438 R7 2.04649 0.00668 -0.00017 0.01966 0.01949 2.06598 R8 2.77000 -0.00442 -0.00094 0.00141 0.00048 2.77048 R9 2.04644 0.00669 -0.00017 0.01968 0.01951 2.06595 A1 2.05140 -0.00651 0.00029 -0.04306 -0.04278 2.00862 A2 2.10379 0.00379 -0.00004 0.02359 0.02355 2.12734 A3 2.12800 0.00272 -0.00025 0.01947 0.01923 2.14723 A4 2.05162 -0.00654 0.00028 -0.04320 -0.04292 2.00871 A5 2.12975 0.00253 -0.00022 0.01795 0.01773 2.14748 A6 2.10181 0.00401 -0.00007 0.02525 0.02519 2.12699 A7 2.04188 0.00810 0.00039 0.04219 0.04259 2.08447 A8 2.20150 -0.00343 -0.00075 -0.00675 -0.00750 2.19401 A9 2.03980 -0.00467 0.00035 -0.03544 -0.03509 2.00471 A10 2.20143 -0.00341 -0.00075 -0.00666 -0.00741 2.19402 A11 2.04186 0.00810 0.00039 0.04221 0.04260 2.08446 A12 2.03990 -0.00469 0.00035 -0.03555 -0.03519 2.00470 D1 -0.00014 0.00000 0.00000 0.00013 0.00013 -0.00001 D2 3.14144 0.00000 0.00000 0.00013 0.00013 3.14157 D3 3.14146 0.00000 0.00000 0.00013 0.00013 3.14159 D4 -0.00015 0.00000 0.00000 0.00013 0.00013 -0.00002 D5 0.00005 0.00000 0.00000 -0.00003 -0.00003 0.00002 D6 -3.14153 0.00000 0.00000 -0.00005 -0.00005 -3.14158 D7 -3.14155 0.00000 0.00000 -0.00002 -0.00002 -3.14157 D8 0.00005 0.00000 0.00000 -0.00003 -0.00003 0.00002 D9 0.00029 0.00000 0.00000 0.00000 0.00000 0.00028 D10 -3.14132 0.00000 0.00000 0.00001 0.00001 -3.14131 D11 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D12 0.00026 0.00000 0.00000 0.00001 0.00001 0.00027 Item Value Threshold Converged? Maximum Force 0.008104 0.000450 NO RMS Force 0.003848 0.000300 NO Maximum Displacement 0.077001 0.001800 NO RMS Displacement 0.025079 0.001200 NO Predicted change in Energy=-1.188869D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.047771 5.413383 -1.046481 2 1 0 2.448350 6.309254 -1.047017 3 1 0 4.114222 5.576588 -1.046795 4 6 0 4.558955 2.792462 -1.044629 5 1 0 5.234602 3.633294 -1.045062 6 1 0 5.033707 1.824490 -1.044081 7 6 0 2.497517 4.196191 -1.045508 8 1 0 1.408583 4.098908 -1.045232 9 6 0 3.229811 2.926106 -1.044759 10 1 0 2.600053 2.032457 -1.044284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077911 0.000000 3 H 1.078867 1.819871 0.000000 4 C 3.025377 4.101522 2.819424 0.000000 5 H 2.819742 3.863155 2.243133 1.078655 0.000000 6 H 4.101719 5.176600 3.863121 1.078128 1.819926 7 C 1.335791 2.113635 2.125849 2.493990 2.794367 8 H 2.101139 2.442692 3.082860 3.410520 3.854247 9 C 2.493930 3.472229 2.794144 1.335846 2.125864 10 H 3.410442 4.279487 3.854034 2.101168 3.082779 6 7 8 9 10 6 H 0.000000 7 C 3.472352 0.000000 8 H 4.279544 1.093271 0.000000 9 C 2.113669 1.466074 2.166181 0.000000 10 H 2.442524 2.166162 2.385334 1.093254 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.512692 -0.510087 0.000043 2 1 0 -2.588208 -0.438284 -0.000022 3 1 0 -1.121390 -1.515490 0.000199 4 6 0 1.512685 -0.510104 -0.000041 5 1 0 1.121744 -1.515421 -0.000224 6 1 0 2.588391 -0.437888 0.000067 7 6 0 -0.733071 0.574592 -0.000057 8 1 0 -1.192713 1.566544 -0.000220 9 6 0 0.733003 0.574598 0.000051 10 1 0 1.192621 1.566544 0.000226 --------------------------------------------------------------------- Rotational constants (GHZ): 20.9525402 5.8277242 4.5595377 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 70.7217126654 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\1\at3815mindieneMO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.471342229381E-01 A.U. after 10 cycles NFock= 9 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 0.000020202 -0.003188260 0.000002218 2 1 0.001259126 0.002398311 -0.000001532 3 1 0.000508602 0.002133980 -0.000002058 4 6 -0.002841786 0.001443591 -0.000001251 5 1 0.002152327 -0.000556931 0.000000473 6 1 0.002673970 -0.000018830 0.000000712 7 6 -0.000821457 0.000344390 0.000000290 8 1 -0.000979606 -0.001658720 0.000001297 9 6 -0.000044035 -0.000875320 -0.000000024 10 1 -0.001927345 -0.000022210 -0.000000126 ------------------------------------------------------------------- Cartesian Forces: Max 0.003188260 RMS 0.001336111 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003001782 RMS 0.001312731 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= -1.52D-03 DEPred=-1.19D-03 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 1.15D-01 DXNew= 8.4853D-01 3.4416D-01 Trust test= 1.28D+00 RLast= 1.15D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02070 0.02070 0.02070 0.02070 0.02112 Eigenvalues --- 0.02112 0.02157 0.10235 0.16000 0.16000 Eigenvalues --- 0.16000 0.16028 0.16565 0.22000 0.24023 Eigenvalues --- 0.35903 0.37230 0.37230 0.37230 0.37234 Eigenvalues --- 0.37355 0.45389 0.47709 0.50349 RFO step: Lambda=-1.17687454D-04 EMin= 2.07023628D-02 Quartic linear search produced a step of 0.43311. Iteration 1 RMS(Cart)= 0.01361096 RMS(Int)= 0.00012926 Iteration 2 RMS(Cart)= 0.00013284 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03696 0.00129 0.00467 0.00077 0.00544 2.04240 R2 2.03876 0.00083 0.00336 0.00037 0.00373 2.04249 R3 2.52428 0.00196 -0.00528 0.00700 0.00172 2.52599 R4 2.03836 0.00091 0.00342 0.00063 0.00405 2.04242 R5 2.03737 0.00119 0.00461 0.00047 0.00508 2.04245 R6 2.52438 0.00189 -0.00520 0.00669 0.00149 2.52587 R7 2.06598 0.00112 0.00844 -0.00262 0.00582 2.07180 R8 2.77048 0.00003 0.00021 0.00470 0.00490 2.77538 R9 2.06595 0.00113 0.00845 -0.00261 0.00584 2.07179 A1 2.00862 -0.00300 -0.01853 -0.01092 -0.02944 1.97918 A2 2.12734 0.00185 0.01020 0.00714 0.01734 2.14468 A3 2.14723 0.00115 0.00833 0.00377 0.01210 2.15933 A4 2.00871 -0.00300 -0.01859 -0.01089 -0.02948 1.97923 A5 2.14748 0.00113 0.00768 0.00406 0.01174 2.15923 A6 2.12699 0.00187 0.01091 0.00683 0.01774 2.14473 A7 2.08447 0.00222 0.01845 -0.00098 0.01746 2.10193 A8 2.19401 -0.00120 -0.00325 -0.00081 -0.00405 2.18995 A9 2.00471 -0.00102 -0.01520 0.00179 -0.01341 1.99130 A10 2.19402 -0.00121 -0.00321 -0.00087 -0.00408 2.18994 A11 2.08446 0.00222 0.01845 -0.00100 0.01745 2.10192 A12 2.00470 -0.00101 -0.01524 0.00187 -0.01337 1.99133 D1 -0.00001 0.00000 0.00005 -0.00003 0.00003 0.00002 D2 3.14157 0.00000 0.00006 -0.00002 0.00003 -3.14159 D3 3.14159 0.00000 0.00006 -0.00003 0.00003 -3.14157 D4 -0.00002 0.00000 0.00006 -0.00002 0.00003 0.00001 D5 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 D6 -3.14158 0.00000 -0.00002 0.00004 0.00002 -3.14156 D7 -3.14157 0.00000 -0.00001 -0.00004 -0.00005 3.14156 D8 0.00002 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 D9 0.00028 0.00000 0.00000 0.00003 0.00003 0.00031 D10 -3.14131 0.00000 0.00001 -0.00001 0.00000 -3.14131 D11 -3.14132 0.00000 0.00000 0.00003 0.00003 -3.14129 D12 0.00027 0.00000 0.00001 0.00000 0.00001 0.00028 Item Value Threshold Converged? Maximum Force 0.003002 0.000450 NO RMS Force 0.001313 0.000300 NO Maximum Displacement 0.035552 0.001800 NO RMS Displacement 0.013624 0.001200 NO Predicted change in Energy=-2.103625D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.047221 5.409962 -1.046482 2 1 0 2.465602 6.320909 -1.046991 3 1 0 4.114282 5.582001 -1.046842 4 6 0 4.555578 2.793479 -1.044634 5 1 0 5.239045 3.630736 -1.045049 6 1 0 5.052520 1.833682 -1.044056 7 6 0 2.491597 4.194213 -1.045511 8 1 0 1.400997 4.082080 -1.045208 9 6 0 3.225121 2.921842 -1.044775 10 1 0 2.581609 2.034227 -1.044302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080789 0.000000 3 H 1.080841 1.806690 0.000000 4 C 3.020120 4.100094 2.823226 0.000000 5 H 2.823073 3.863809 2.252228 1.080800 0.000000 6 H 4.100123 5.179514 3.863961 1.080815 1.806709 7 C 1.336699 2.126856 2.135196 2.494408 2.804635 8 H 2.115024 2.479062 3.100271 3.407620 3.864496 9 C 2.494473 3.482892 2.804828 1.336634 2.135046 10 H 3.407695 4.288252 3.864685 2.114950 3.100130 6 7 8 9 10 6 H 0.000000 7 C 3.482877 0.000000 8 H 4.288230 1.096350 0.000000 9 C 2.126847 1.468669 2.161847 0.000000 10 H 2.479035 2.161861 2.363799 1.096343 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.510083 -0.510596 0.000044 2 1 0 -2.589764 -0.461659 -0.000059 3 1 0 -1.126212 -1.520972 0.000242 4 6 0 1.510037 -0.510629 -0.000042 5 1 0 1.126016 -1.520904 -0.000236 6 1 0 2.589749 -0.461809 0.000028 7 6 0 -0.734305 0.577949 -0.000059 8 1 0 -1.181832 1.578800 -0.000240 9 6 0 0.734364 0.577912 0.000062 10 1 0 1.181967 1.578722 0.000233 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7309176 5.8385440 4.5555449 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 70.6581581844 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\1\at3815mindieneMO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000026 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.469295521566E-01 A.U. after 10 cycles NFock= 9 Conv=0.38D-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 -0.000903308 -0.002056105 0.000001405 2 1 0.000369683 -0.000128027 -0.000000222 3 1 -0.000227947 0.000131583 0.000000128 4 6 -0.002156101 0.000224194 0.000001946 5 1 0.000026041 -0.000249628 -0.000000594 6 1 0.000070048 0.000394807 -0.000001104 7 6 0.000273207 0.001007308 -0.000000960 8 1 0.000851475 0.000406989 -0.000000001 9 6 0.000927473 -0.000261833 0.000000358 10 1 0.000769430 0.000530711 -0.000000958 ------------------------------------------------------------------- Cartesian Forces: Max 0.002156101 RMS 0.000682424 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002183389 RMS 0.000633189 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= -2.05D-04 DEPred=-2.10D-04 R= 9.73D-01 TightC=F SS= 1.41D+00 RLast= 6.18D-02 DXNew= 8.4853D-01 1.8541D-01 Trust test= 9.73D-01 RLast= 6.18D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02070 0.02070 0.02070 0.02070 0.02111 Eigenvalues --- 0.02111 0.02157 0.08863 0.16000 0.16000 Eigenvalues --- 0.16000 0.16024 0.16981 0.22000 0.23812 Eigenvalues --- 0.36567 0.37230 0.37230 0.37230 0.37233 Eigenvalues --- 0.37584 0.45390 0.50298 0.52586 RFO step: Lambda=-3.36759340D-05 EMin= 2.07023629D-02 Quartic linear search produced a step of -0.02914. Iteration 1 RMS(Cart)= 0.00517195 RMS(Int)= 0.00000894 Iteration 2 RMS(Cart)= 0.00000893 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04240 -0.00031 -0.00016 -0.00019 -0.00034 2.04205 R2 2.04249 -0.00020 -0.00011 -0.00010 -0.00021 2.04228 R3 2.52599 -0.00218 -0.00005 -0.00476 -0.00481 2.52119 R4 2.04242 -0.00018 -0.00012 0.00000 -0.00012 2.04230 R5 2.04245 -0.00032 -0.00015 -0.00025 -0.00040 2.04205 R6 2.52587 -0.00209 -0.00004 -0.00457 -0.00461 2.52126 R7 2.07180 -0.00089 -0.00017 -0.00160 -0.00176 2.07004 R8 2.77538 -0.00073 -0.00014 -0.00096 -0.00111 2.77427 R9 2.07179 -0.00088 -0.00017 -0.00157 -0.00174 2.07004 A1 1.97918 -0.00028 0.00086 -0.00495 -0.00409 1.97509 A2 2.14468 0.00022 -0.00051 0.00323 0.00272 2.14740 A3 2.15933 0.00006 -0.00035 0.00172 0.00137 2.16069 A4 1.97923 -0.00029 0.00086 -0.00500 -0.00415 1.97508 A5 2.15923 0.00008 -0.00034 0.00177 0.00143 2.16065 A6 2.14473 0.00021 -0.00052 0.00324 0.00272 2.14745 A7 2.10193 -0.00003 -0.00051 0.00135 0.00084 2.10277 A8 2.18995 -0.00059 0.00012 -0.00307 -0.00295 2.18700 A9 1.99130 0.00063 0.00039 0.00172 0.00211 1.99341 A10 2.18994 -0.00059 0.00012 -0.00306 -0.00294 2.18700 A11 2.10192 -0.00003 -0.00051 0.00138 0.00087 2.10279 A12 1.99133 0.00062 0.00039 0.00168 0.00207 1.99340 D1 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D2 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D3 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D4 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D5 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D6 -3.14156 0.00000 0.00000 -0.00004 -0.00004 3.14158 D7 3.14156 0.00000 0.00000 0.00004 0.00004 -3.14158 D8 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00002 D9 0.00031 0.00000 0.00000 0.00001 0.00001 0.00031 D10 -3.14131 0.00000 0.00000 0.00002 0.00002 -3.14128 D11 -3.14129 0.00000 0.00000 0.00001 0.00000 -3.14129 D12 0.00028 0.00000 0.00000 0.00002 0.00002 0.00030 Item Value Threshold Converged? Maximum Force 0.002183 0.000450 NO RMS Force 0.000633 0.000300 NO Maximum Displacement 0.012660 0.001800 NO RMS Displacement 0.005173 0.001200 NO Predicted change in Energy=-1.702965D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.048502 5.404974 -1.046479 2 1 0 2.472160 6.319054 -1.047001 3 1 0 4.115724 5.575302 -1.046834 4 6 0 4.551979 2.797089 -1.044619 5 1 0 5.234141 3.635331 -1.045052 6 1 0 5.054244 1.840306 -1.044078 7 6 0 2.490352 4.193183 -1.045505 8 1 0 1.400446 4.083452 -1.045205 9 6 0 3.223580 2.921317 -1.044765 10 1 0 2.582442 2.033124 -1.044310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080608 0.000000 3 H 1.080729 1.804016 0.000000 4 C 3.010234 4.090219 2.812257 0.000000 5 H 2.812234 3.851093 2.239274 1.080738 0.000000 6 H 4.090216 5.169754 3.851106 1.080604 1.804017 7 C 1.334155 2.125949 2.133563 2.489857 2.799925 8 H 2.112466 2.479212 3.098122 3.403953 3.859797 9 C 2.489821 3.479835 2.799921 1.334195 2.133582 10 H 3.403908 4.287349 3.859790 2.112514 3.098157 6 7 8 9 10 6 H 0.000000 7 C 3.479882 0.000000 8 H 4.287418 1.095416 0.000000 9 C 2.126010 1.468083 2.162031 0.000000 10 H 2.479311 2.162022 2.366635 1.095420 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.505101 -0.510255 0.000046 2 1 0 -2.584862 -0.467496 -0.000049 3 1 0 -1.119626 -1.519901 0.000241 4 6 0 1.505134 -0.510236 -0.000050 5 1 0 1.119648 -1.519887 -0.000229 6 1 0 2.584892 -0.467491 0.000058 7 6 0 -0.734056 0.578533 -0.000060 8 1 0 -1.183356 1.577565 -0.000242 9 6 0 0.734027 0.578557 0.000060 10 1 0 1.183278 1.577616 0.000250 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7269535 5.8684752 4.5735534 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 70.7135596230 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\1\at3815mindieneMO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000018 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.469186683372E-01 A.U. after 9 cycles NFock= 8 Conv=0.79D-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 0.000402341 0.001350505 -0.000001463 2 1 0.000093161 -0.000020198 -0.000000082 3 1 0.000043652 0.000088973 0.000000070 4 6 0.001319975 -0.000315654 -0.000001861 5 1 0.000095889 -0.000010864 0.000001001 6 1 0.000023958 0.000090870 0.000000851 7 6 -0.001114135 -0.001166070 0.000001563 8 1 0.000315267 0.000202436 0.000000150 9 6 -0.001518962 -0.000392491 -0.000000280 10 1 0.000338853 0.000172492 0.000000051 ------------------------------------------------------------------- Cartesian Forces: Max 0.001518962 RMS 0.000554137 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001514668 RMS 0.000393239 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=-1.70D-05 R= 6.39D-01 TightC=F SS= 1.41D+00 RLast= 1.15D-02 DXNew= 8.4853D-01 3.4498D-02 Trust test= 6.39D-01 RLast= 1.15D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.02070 0.02070 0.02070 0.02070 0.02111 Eigenvalues --- 0.02111 0.02157 0.08778 0.15727 0.16000 Eigenvalues --- 0.16000 0.16000 0.16085 0.22000 0.23500 Eigenvalues --- 0.35498 0.36953 0.37230 0.37230 0.37230 Eigenvalues --- 0.37244 0.45389 0.50863 0.80561 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-6.04026789D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.73331 0.26669 Iteration 1 RMS(Cart)= 0.00081456 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04205 -0.00007 0.00009 -0.00039 -0.00030 2.04176 R2 2.04228 0.00006 0.00006 -0.00007 -0.00001 2.04227 R3 2.52119 0.00151 0.00128 0.00068 0.00196 2.52315 R4 2.04230 0.00005 0.00003 -0.00005 -0.00002 2.04228 R5 2.04205 -0.00007 0.00011 -0.00040 -0.00030 2.04175 R6 2.52126 0.00146 0.00123 0.00067 0.00190 2.52316 R7 2.07004 -0.00033 0.00047 -0.00144 -0.00097 2.06907 R8 2.77427 0.00052 0.00030 0.00009 0.00038 2.77466 R9 2.07004 -0.00034 0.00047 -0.00144 -0.00098 2.06907 A1 1.97509 -0.00010 0.00109 -0.00121 -0.00012 1.97497 A2 2.14740 0.00004 -0.00073 0.00074 0.00001 2.14742 A3 2.16069 0.00006 -0.00036 0.00047 0.00011 2.16080 A4 1.97508 -0.00010 0.00111 -0.00122 -0.00011 1.97497 A5 2.16065 0.00007 -0.00038 0.00052 0.00014 2.16079 A6 2.14745 0.00003 -0.00073 0.00070 -0.00003 2.14743 A7 2.10277 -0.00021 -0.00022 -0.00094 -0.00116 2.10161 A8 2.18700 0.00008 0.00079 -0.00084 -0.00006 2.18694 A9 1.99341 0.00014 -0.00056 0.00178 0.00121 1.99463 A10 2.18700 0.00007 0.00078 -0.00084 -0.00006 2.18694 A11 2.10279 -0.00022 -0.00023 -0.00094 -0.00117 2.10162 A12 1.99340 0.00014 -0.00055 0.00178 0.00123 1.99463 D1 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D2 3.14159 0.00000 0.00000 -0.00001 0.00000 3.14159 D3 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14158 D4 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D5 -0.00001 0.00000 0.00001 0.00002 0.00002 0.00001 D6 3.14158 0.00000 0.00001 0.00002 0.00003 -3.14157 D7 -3.14158 0.00000 -0.00001 -0.00002 -0.00003 3.14158 D8 0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00000 D9 0.00031 0.00000 0.00000 0.00002 0.00002 0.00033 D10 -3.14128 0.00000 -0.00001 0.00001 0.00001 -3.14128 D11 -3.14129 0.00000 0.00000 0.00002 0.00001 -3.14127 D12 0.00030 0.00000 -0.00001 0.00001 0.00000 0.00030 Item Value Threshold Converged? Maximum Force 0.001515 0.000450 NO RMS Force 0.000393 0.000300 NO Maximum Displacement 0.002035 0.001800 NO RMS Displacement 0.000814 0.001200 YES Predicted change in Energy=-3.753343D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.048301 5.405597 -1.046483 2 1 0 2.472100 6.319581 -1.047000 3 1 0 4.115508 5.575987 -1.046847 4 6 0 4.552397 2.796617 -1.044628 5 1 0 5.234617 3.634799 -1.045034 6 1 0 5.054625 1.839992 -1.044071 7 6 0 2.489655 4.192890 -1.045503 8 1 0 1.400127 4.084529 -1.045191 9 6 0 3.222990 2.920853 -1.044773 10 1 0 2.583251 2.032288 -1.044319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080451 0.000000 3 H 1.080723 1.803807 0.000000 4 C 3.011492 4.091322 2.813499 0.000000 5 H 2.813486 3.852214 2.240674 1.080728 0.000000 6 H 4.091318 5.170702 3.852221 1.080446 1.803809 7 C 1.335195 2.126764 2.134562 2.490881 2.801122 8 H 2.112274 2.478828 3.098022 3.405220 3.860773 9 C 2.490878 3.480688 2.801130 1.335200 2.134563 10 H 3.405215 4.288735 3.860780 2.112281 3.098028 6 7 8 9 10 6 H 0.000000 7 C 3.480691 0.000000 8 H 4.288742 1.094903 0.000000 9 C 2.126770 1.468284 2.162630 0.000000 10 H 2.478844 2.162629 2.368856 1.094904 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.505744 -0.510583 0.000048 2 1 0 -2.585351 -0.467888 -0.000050 3 1 0 -1.120341 -1.520250 0.000251 4 6 0 1.505748 -0.510582 -0.000047 5 1 0 1.120333 -1.520249 -0.000253 6 1 0 2.585351 -0.467895 0.000044 7 6 0 -0.734143 0.579085 -0.000064 8 1 0 -1.184432 1.577110 -0.000257 9 6 0 0.734142 0.579088 0.000065 10 1 0 1.184424 1.577116 0.000255 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7073284 5.8642257 4.5700168 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 70.7010332381 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\1\at3815mindieneMO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.469143902933E-01 A.U. after 9 cycles NFock= 8 Conv=0.15D-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 -0.000008704 0.000106302 -0.000000327 2 1 0.000038710 -0.000028170 -0.000000002 3 1 0.000000318 0.000024195 -0.000000036 4 6 0.000081653 -0.000056201 0.000001254 5 1 0.000020116 -0.000013813 -0.000000326 6 1 -0.000004780 0.000046132 -0.000000397 7 6 -0.000203515 -0.000112173 0.000000110 8 1 0.000134655 0.000077062 0.000000237 9 6 -0.000193474 -0.000121415 -0.000000063 10 1 0.000135020 0.000078081 -0.000000451 ------------------------------------------------------------------- Cartesian Forces: Max 0.000203515 RMS 0.000077760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000142257 RMS 0.000052592 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= -4.28D-06 DEPred=-3.75D-06 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 3.93D-03 DXNew= 8.4853D-01 1.1792D-02 Trust test= 1.14D+00 RLast= 3.93D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.02070 0.02070 0.02070 0.02070 0.02111 Eigenvalues --- 0.02111 0.02157 0.09064 0.13429 0.16000 Eigenvalues --- 0.16000 0.16000 0.16034 0.22000 0.23620 Eigenvalues --- 0.32625 0.36947 0.37230 0.37230 0.37230 Eigenvalues --- 0.37247 0.45390 0.52588 0.79393 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-1.79252783D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.33895 -0.24749 -0.09145 Iteration 1 RMS(Cart)= 0.00036639 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04176 -0.00004 -0.00013 -0.00004 -0.00017 2.04158 R2 2.04227 0.00000 -0.00002 0.00002 0.00000 2.04227 R3 2.52315 0.00011 0.00023 -0.00003 0.00020 2.52335 R4 2.04228 0.00000 -0.00002 0.00001 -0.00001 2.04227 R5 2.04175 -0.00004 -0.00014 -0.00003 -0.00017 2.04158 R6 2.52316 0.00010 0.00022 -0.00004 0.00019 2.52335 R7 2.06907 -0.00014 -0.00049 -0.00006 -0.00055 2.06851 R8 2.77466 0.00008 0.00003 0.00005 0.00008 2.77473 R9 2.06907 -0.00014 -0.00049 -0.00007 -0.00056 2.06851 A1 1.97497 -0.00003 -0.00042 0.00015 -0.00027 1.97470 A2 2.14742 0.00001 0.00025 -0.00015 0.00010 2.14752 A3 2.16080 0.00002 0.00016 0.00000 0.00017 2.16097 A4 1.97497 -0.00003 -0.00042 0.00015 -0.00027 1.97470 A5 2.16079 0.00002 0.00018 0.00000 0.00018 2.16097 A6 2.14743 0.00001 0.00024 -0.00015 0.00009 2.14752 A7 2.10161 -0.00006 -0.00032 -0.00014 -0.00045 2.10116 A8 2.18694 -0.00001 -0.00029 0.00009 -0.00020 2.18675 A9 1.99463 0.00007 0.00061 0.00004 0.00065 1.99528 A10 2.18694 -0.00001 -0.00029 0.00009 -0.00020 2.18675 A11 2.10162 -0.00006 -0.00032 -0.00014 -0.00046 2.10116 A12 1.99463 0.00007 0.00061 0.00005 0.00065 1.99528 D1 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00001 0.00000 0.00001 -0.00002 -0.00002 -0.00001 D6 -3.14157 0.00000 0.00001 -0.00003 -0.00002 3.14159 D7 3.14158 0.00000 -0.00001 0.00003 0.00003 -3.14158 D8 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 D9 0.00033 0.00000 0.00001 0.00001 0.00002 0.00035 D10 -3.14128 0.00000 0.00000 0.00002 0.00002 -3.14125 D11 -3.14127 0.00000 0.00001 0.00001 0.00002 -3.14126 D12 0.00030 0.00000 0.00000 0.00002 0.00002 0.00033 Item Value Threshold Converged? Maximum Force 0.000142 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.001121 0.001800 YES RMS Displacement 0.000366 0.001200 YES Predicted change in Energy=-1.941009D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0805 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0807 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3352 -DE/DX = 0.0001 ! ! R4 R(4,5) 1.0807 -DE/DX = 0.0 ! ! R5 R(4,6) 1.0804 -DE/DX = 0.0 ! ! R6 R(4,9) 1.3352 -DE/DX = 0.0001 ! ! R7 R(7,8) 1.0949 -DE/DX = -0.0001 ! ! R8 R(7,9) 1.4683 -DE/DX = 0.0001 ! ! R9 R(9,10) 1.0949 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 113.1572 -DE/DX = 0.0 ! ! A2 A(2,1,7) 123.0379 -DE/DX = 0.0 ! ! A3 A(3,1,7) 123.8049 -DE/DX = 0.0 ! ! A4 A(5,4,6) 113.1574 -DE/DX = 0.0 ! ! A5 A(5,4,9) 123.8042 -DE/DX = 0.0 ! ! A6 A(6,4,9) 123.0384 -DE/DX = 0.0 ! ! A7 A(1,7,8) 120.4135 -DE/DX = -0.0001 ! ! A8 A(1,7,9) 125.3027 -DE/DX = 0.0 ! ! A9 A(8,7,9) 114.2838 -DE/DX = 0.0001 ! ! A10 A(4,9,7) 125.3026 -DE/DX = 0.0 ! ! A11 A(4,9,10) 120.4137 -DE/DX = -0.0001 ! ! A12 A(7,9,10) 114.2837 -DE/DX = 0.0001 ! ! D1 D(2,1,7,8) 0.0005 -DE/DX = 0.0 ! ! D2 D(2,1,7,9) 179.9998 -DE/DX = 0.0 ! ! D3 D(3,1,7,8) -179.9992 -DE/DX = 0.0 ! ! D4 D(3,1,7,9) 0.0001 -DE/DX = 0.0 ! ! D5 D(5,4,9,7) 0.0004 -DE/DX = 0.0 ! ! D6 D(5,4,9,10) 180.0012 -DE/DX = 0.0 ! ! D7 D(6,4,9,7) -180.0007 -DE/DX = 0.0 ! ! D8 D(6,4,9,10) 0.0001 -DE/DX = 0.0 ! ! D9 D(1,7,9,4) 0.0189 -DE/DX = 0.0 ! ! D10 D(1,7,9,10) -179.9819 -DE/DX = 0.0 ! ! D11 D(8,7,9,4) -179.9818 -DE/DX = 0.0 ! ! D12 D(8,7,9,10) 0.0175 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.048301 5.405597 -1.046483 2 1 0 2.472100 6.319581 -1.047000 3 1 0 4.115508 5.575987 -1.046847 4 6 0 4.552397 2.796617 -1.044628 5 1 0 5.234617 3.634799 -1.045034 6 1 0 5.054625 1.839992 -1.044071 7 6 0 2.489655 4.192890 -1.045503 8 1 0 1.400127 4.084529 -1.045191 9 6 0 3.222990 2.920853 -1.044773 10 1 0 2.583251 2.032288 -1.044319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080451 0.000000 3 H 1.080723 1.803807 0.000000 4 C 3.011492 4.091322 2.813499 0.000000 5 H 2.813486 3.852214 2.240674 1.080728 0.000000 6 H 4.091318 5.170702 3.852221 1.080446 1.803809 7 C 1.335195 2.126764 2.134562 2.490881 2.801122 8 H 2.112274 2.478828 3.098022 3.405220 3.860773 9 C 2.490878 3.480688 2.801130 1.335200 2.134563 10 H 3.405215 4.288735 3.860780 2.112281 3.098028 6 7 8 9 10 6 H 0.000000 7 C 3.480691 0.000000 8 H 4.288742 1.094903 0.000000 9 C 2.126770 1.468284 2.162630 0.000000 10 H 2.478844 2.162629 2.368856 1.094904 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.505744 -0.510583 0.000048 2 1 0 -2.585351 -0.467888 -0.000050 3 1 0 -1.120341 -1.520250 0.000251 4 6 0 1.505748 -0.510582 -0.000047 5 1 0 1.120333 -1.520249 -0.000253 6 1 0 2.585351 -0.467895 0.000044 7 6 0 -0.734143 0.579085 -0.000064 8 1 0 -1.184432 1.577110 -0.000257 9 6 0 0.734142 0.579088 0.000065 10 1 0 1.184424 1.577116 0.000255 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7073284 5.8642257 4.5700168 ********************************************************************** 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 -- -1.03446 -0.94036 -0.80967 -0.67661 -0.62058 Alpha occ. eigenvalues -- -0.55081 -0.52090 -0.45600 -0.43934 -0.43743 Alpha occ. eigenvalues -- -0.35169 Alpha virt. eigenvalues -- 0.01105 0.07398 0.16137 0.18987 0.21338 Alpha virt. eigenvalues -- 0.21559 0.21593 0.23004 0.23270 0.23400 Alpha virt. eigenvalues -- 0.24473 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03446 -0.94036 -0.80967 -0.67661 -0.62058 1 1 C 1S 0.37191 -0.47547 0.36564 -0.23630 -0.05430 2 1PX 0.11235 -0.02035 -0.09064 0.13520 0.36362 3 1PY 0.10744 -0.10579 -0.13994 0.32962 -0.13862 4 1PZ -0.00001 0.00001 0.00001 -0.00005 0.00004 5 2 H 1S 0.12400 -0.21218 0.21785 -0.19463 -0.26275 6 3 H 1S 0.15109 -0.16817 0.23393 -0.26256 0.14131 7 4 C 1S 0.37190 0.47548 0.36564 0.23630 -0.05430 8 1PX -0.11235 -0.02036 0.09064 0.13521 -0.36362 9 1PY 0.10744 0.10579 -0.13993 -0.32962 -0.13863 10 1PZ 0.00001 0.00001 -0.00001 -0.00005 -0.00004 11 5 H 1S 0.15108 0.16817 0.23393 0.26256 0.14132 12 6 H 1S 0.12400 0.21218 0.21785 0.19464 -0.26274 13 7 C 1S 0.50461 -0.32703 -0.29116 0.30672 0.01056 14 1PX 0.05712 0.22298 -0.22208 -0.16549 0.30688 15 1PY -0.09627 0.10785 -0.24417 0.13903 -0.30648 16 1PZ 0.00002 -0.00001 0.00001 -0.00005 0.00005 17 8 H 1S 0.17933 -0.14391 -0.20644 0.26386 -0.26152 18 9 C 1S 0.50460 0.32705 -0.29116 -0.30672 0.01055 19 1PX -0.05712 0.22297 0.22208 -0.16548 -0.30688 20 1PY -0.09627 -0.10785 -0.24417 -0.13903 -0.30648 21 1PZ -0.00002 -0.00001 -0.00001 -0.00005 -0.00005 22 10 H 1S 0.17932 0.14391 -0.20644 -0.26385 -0.26152 6 7 8 9 10 O O O O O Eigenvalues -- -0.55081 -0.52090 -0.45600 -0.43934 -0.43743 1 1 C 1S -0.01549 0.04066 -0.03629 -0.00192 -0.00004 2 1PX 0.11868 0.49603 0.11050 -0.32810 -0.00007 3 1PY 0.44655 -0.03500 -0.39240 0.12049 -0.00008 4 1PZ -0.00007 0.00010 -0.00010 -0.00007 0.43716 5 2 H 1S -0.08493 -0.33758 -0.11951 0.27501 0.00000 6 3 H 1S -0.28173 0.15363 0.28814 -0.20855 0.00009 7 4 C 1S -0.01549 -0.04066 0.03629 -0.00192 0.00004 8 1PX -0.11869 0.49603 0.11051 0.32810 -0.00005 9 1PY 0.44655 0.03501 0.39240 0.12048 0.00009 10 1PZ 0.00008 0.00010 -0.00010 0.00004 0.43715 11 5 H 1S -0.28173 -0.15364 -0.28814 -0.20855 -0.00010 12 6 H 1S -0.08493 0.33758 0.11951 0.27501 0.00002 13 7 C 1S 0.01059 0.04937 0.08362 0.05110 0.00004 14 1PX -0.29686 0.01394 0.00455 0.42193 -0.00004 15 1PY -0.31272 -0.28805 0.35729 -0.14991 0.00028 16 1PZ 0.00000 0.00013 -0.00031 0.00003 0.55578 17 8 H 1S -0.11682 -0.16705 0.31704 -0.23578 0.00017 18 9 C 1S 0.01060 -0.04937 -0.08362 0.05111 -0.00003 19 1PX 0.29687 0.01394 0.00455 -0.42193 -0.00006 20 1PY -0.31272 0.28804 -0.35729 -0.14992 -0.00028 21 1PZ 0.00000 0.00013 -0.00031 -0.00006 0.55578 22 10 H 1S -0.11682 0.16705 -0.31704 -0.23578 -0.00018 11 12 13 14 15 O V V V V Eigenvalues -- -0.35169 0.01105 0.07398 0.16137 0.18987 1 1 C 1S -0.00001 0.00001 0.00002 -0.01005 0.09236 2 1PX 0.00004 -0.00004 0.00005 0.14138 0.02259 3 1PY -0.00010 0.00011 -0.00005 -0.00650 0.32148 4 1PZ -0.56534 0.55578 -0.42473 0.00002 -0.00004 5 2 H 1S 0.00000 0.00000 0.00000 0.22267 -0.08045 6 3 H 1S 0.00000 0.00000 0.00000 -0.09297 0.24199 7 4 C 1S -0.00001 -0.00001 0.00002 0.01004 0.09236 8 1PX -0.00003 -0.00004 -0.00005 0.14137 -0.02259 9 1PY -0.00011 -0.00011 -0.00005 0.00651 0.32149 10 1PZ 0.56534 0.55578 0.42472 0.00001 0.00004 11 5 H 1S 0.00000 0.00000 0.00000 0.09298 0.24200 12 6 H 1S 0.00000 0.00000 -0.00001 -0.22266 -0.08044 13 7 C 1S 0.00000 0.00000 0.00000 0.27614 0.02289 14 1PX 0.00003 0.00004 -0.00004 0.58436 0.01515 15 1PY -0.00004 -0.00007 0.00010 -0.02530 0.40259 16 1PZ -0.42472 -0.43715 0.56534 0.00005 -0.00009 17 8 H 1S 0.00003 -0.00002 -0.00003 0.05724 -0.39967 18 9 C 1S 0.00000 0.00000 0.00000 -0.27614 0.02288 19 1PX -0.00003 0.00004 0.00004 0.58436 -0.01516 20 1PY -0.00004 0.00007 0.00010 0.02530 0.40259 21 1PZ 0.42473 -0.43716 -0.56534 0.00005 0.00009 22 10 H 1S 0.00003 0.00002 -0.00003 -0.05725 -0.39967 16 17 18 19 20 V V V V V Eigenvalues -- 0.21338 0.21559 0.21593 0.23004 0.23270 1 1 C 1S -0.13006 -0.16657 0.11810 0.42489 0.19094 2 1PX -0.16540 -0.16582 0.44928 -0.05121 -0.37594 3 1PY 0.08682 -0.42965 0.08837 -0.17540 0.07593 4 1PZ -0.00003 0.00006 0.00003 0.00003 -0.00004 5 2 H 1S -0.06406 0.00023 0.33851 -0.32283 -0.46046 6 3 H 1S 0.26062 -0.21379 -0.18135 -0.39284 0.05631 7 4 C 1S 0.13008 0.16669 0.11795 0.42485 -0.19102 8 1PX -0.16540 -0.16626 -0.44909 0.05111 -0.37596 9 1PY -0.08682 0.42974 0.08795 -0.17542 -0.07582 10 1PZ -0.00003 0.00006 -0.00003 -0.00003 -0.00004 11 5 H 1S -0.26064 0.21361 -0.18157 -0.39286 -0.05619 12 6 H 1S 0.06405 0.00010 0.33848 -0.32272 0.46052 13 7 C 1S 0.34787 0.30001 -0.25780 -0.01794 0.04087 14 1PX -0.00571 -0.15501 0.16032 0.03869 0.23902 15 1PY 0.22263 -0.31589 0.16349 0.14156 -0.13276 16 1PZ -0.00003 0.00002 -0.00002 -0.00003 0.00004 17 8 H 1S -0.45337 -0.01959 0.10143 -0.07560 0.15753 18 9 C 1S -0.34788 -0.30028 -0.25749 -0.01794 -0.04093 19 1PX -0.00572 -0.15518 -0.16019 -0.03863 0.23897 20 1PY -0.22262 0.31603 0.16317 0.14162 0.13272 21 1PZ -0.00002 0.00002 0.00002 0.00003 0.00004 22 10 H 1S 0.45337 0.01972 0.10142 -0.07567 -0.15744 21 22 V V Eigenvalues -- 0.23400 0.24473 1 1 C 1S 0.14773 -0.36587 2 1PX -0.14247 -0.08242 3 1PY 0.30634 0.16426 4 1PZ -0.00006 -0.00003 5 2 H 1S -0.24502 0.15205 6 3 H 1S 0.18383 0.41323 7 4 C 1S 0.14775 0.36585 8 1PX 0.14255 -0.08241 9 1PY 0.30633 -0.16424 10 1PZ 0.00006 -0.00003 11 5 H 1S 0.18385 -0.41320 12 6 H 1S -0.24510 -0.15205 13 7 C 1S -0.30090 -0.02250 14 1PX 0.24428 -0.00042 15 1PY -0.09005 -0.30127 16 1PZ 0.00004 0.00004 17 8 H 1S 0.33442 0.21736 18 9 C 1S -0.30088 0.02250 19 1PX -0.24431 -0.00042 20 1PY -0.09010 0.30126 21 1PZ -0.00004 0.00004 22 10 H 1S 0.33445 -0.21735 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12017 2 1PX -0.03685 1.10350 3 1PY -0.05120 -0.05238 1.07862 4 1PZ 0.00000 0.00001 -0.00002 1.02143 5 2 H 1S 0.55662 -0.80864 0.06295 -0.00008 0.85172 6 3 H 1S 0.55322 0.31623 -0.74845 0.00015 -0.00075 7 4 C 1S -0.01939 -0.01239 0.00788 0.00001 0.00667 8 1PX 0.01239 0.00432 -0.00365 0.00001 -0.00198 9 1PY 0.00788 0.00365 -0.02156 0.00006 -0.00507 10 1PZ -0.00001 0.00001 -0.00006 -0.25700 0.00000 11 5 H 1S 0.00204 0.01234 0.00035 -0.00001 -0.00269 12 6 H 1S 0.00667 0.00198 -0.00507 0.00000 0.00713 13 7 C 1S 0.32473 0.30654 0.41108 -0.00004 -0.01489 14 1PX -0.27869 -0.11006 -0.33493 -0.00003 -0.00207 15 1PY -0.42425 -0.34970 -0.37420 0.00019 0.01065 16 1PZ 0.00004 -0.00004 0.00019 0.96616 0.00000 17 8 H 1S -0.00910 -0.00393 -0.02506 0.00001 -0.02252 18 9 C 1S -0.00324 -0.02089 0.00645 -0.00001 0.05299 19 1PX 0.01264 0.03208 0.01329 0.00000 -0.07934 20 1PY 0.01101 -0.00251 0.00861 -0.00002 -0.00774 21 1PZ 0.00000 0.00001 0.00001 0.00570 -0.00001 22 10 H 1S 0.03979 0.03297 0.04039 -0.00004 -0.01325 6 7 8 9 10 6 3 H 1S 0.84847 7 4 C 1S 0.00204 1.12017 8 1PX -0.01234 0.03685 1.10350 9 1PY 0.00035 -0.05120 0.05238 1.07862 10 1PZ 0.00001 0.00000 0.00001 0.00002 1.02143 11 5 H 1S 0.03308 0.55321 -0.31623 -0.74845 -0.00015 12 6 H 1S -0.00269 0.55663 0.80864 0.06295 0.00007 13 7 C 1S 0.00424 -0.00324 0.02089 0.00645 0.00001 14 1PX 0.01019 -0.01264 0.03208 -0.01329 0.00000 15 1PY 0.01690 0.01101 0.00251 0.00861 0.00002 16 1PZ 0.00000 0.00000 0.00001 -0.00001 0.00570 17 8 H 1S 0.08908 0.03979 -0.03297 0.04039 0.00004 18 9 C 1S -0.02034 0.32473 -0.30654 0.41108 0.00004 19 1PX 0.02743 0.27869 -0.11006 0.33493 -0.00003 20 1PY 0.00067 -0.42425 0.34970 -0.37420 -0.00019 21 1PZ 0.00000 -0.00004 -0.00003 -0.00019 0.96616 22 10 H 1S 0.00664 -0.00910 0.00393 -0.02506 -0.00001 11 12 13 14 15 11 5 H 1S 0.84847 12 6 H 1S -0.00075 0.85172 13 7 C 1S -0.02034 0.05298 1.10540 14 1PX -0.02743 0.07934 -0.01494 0.98047 15 1PY 0.00067 -0.00773 0.06266 -0.03418 1.04934 16 1PZ 0.00000 0.00001 -0.00001 0.00000 -0.00001 17 8 H 1S 0.00664 -0.01325 0.56161 -0.33122 0.73546 18 9 C 1S 0.00424 -0.01489 0.26355 0.47550 -0.02944 19 1PX -0.01019 0.00206 -0.47550 -0.67119 0.02879 20 1PY 0.01690 0.01065 -0.02944 -0.02880 0.08299 21 1PZ 0.00000 0.00000 -0.00005 -0.00008 0.00001 22 10 H 1S 0.08908 -0.02252 -0.02342 -0.02467 0.00524 16 17 18 19 20 16 1PZ 0.97857 17 8 H 1S -0.00014 0.86232 18 9 C 1S 0.00005 -0.02342 1.10540 19 1PX -0.00008 0.02467 0.01494 0.98047 20 1PY -0.00001 0.00524 0.06266 0.03418 1.04934 21 1PZ 0.25700 -0.00001 0.00001 0.00000 0.00002 22 10 H 1S 0.00001 -0.01268 0.56161 0.33122 0.73546 21 22 21 1PZ 0.97857 22 10 H 1S 0.00014 0.86232 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12017 2 1PX 0.00000 1.10350 3 1PY 0.00000 0.00000 1.07862 4 1PZ 0.00000 0.00000 0.00000 1.02143 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85172 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.84847 7 4 C 1S 0.00000 1.12017 8 1PX 0.00000 0.00000 1.10350 9 1PY 0.00000 0.00000 0.00000 1.07862 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.02143 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.84847 12 6 H 1S 0.00000 0.85172 13 7 C 1S 0.00000 0.00000 1.10540 14 1PX 0.00000 0.00000 0.00000 0.98047 15 1PY 0.00000 0.00000 0.00000 0.00000 1.04934 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 0.97857 17 8 H 1S 0.00000 0.86232 18 9 C 1S 0.00000 0.00000 1.10540 19 1PX 0.00000 0.00000 0.00000 0.98047 20 1PY 0.00000 0.00000 0.00000 0.00000 1.04934 21 1PZ 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 1PZ 0.97857 22 10 H 1S 0.00000 0.86232 Gross orbital populations: 1 1 1 C 1S 1.12017 2 1PX 1.10350 3 1PY 1.07862 4 1PZ 1.02143 5 2 H 1S 0.85172 6 3 H 1S 0.84847 7 4 C 1S 1.12017 8 1PX 1.10350 9 1PY 1.07862 10 1PZ 1.02143 11 5 H 1S 0.84847 12 6 H 1S 0.85172 13 7 C 1S 1.10540 14 1PX 0.98047 15 1PY 1.04934 16 1PZ 0.97857 17 8 H 1S 0.86232 18 9 C 1S 1.10540 19 1PX 0.98047 20 1PY 1.04934 21 1PZ 0.97857 22 10 H 1S 0.86232 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.323715 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.851717 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.848468 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.323713 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.848468 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851717 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 4.113782 0.000000 0.000000 0.000000 8 H 0.000000 0.862320 0.000000 0.000000 9 C 0.000000 0.000000 4.113782 0.000000 10 H 0.000000 0.000000 0.000000 0.862320 Mulliken charges: 1 1 C -0.323715 2 H 0.148283 3 H 0.151532 4 C -0.323713 5 H 0.151532 6 H 0.148283 7 C -0.113782 8 H 0.137680 9 C -0.113782 10 H 0.137680 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023899 4 C -0.023898 7 C 0.023899 9 C 0.023898 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0734 Z= 0.0000 Tot= 0.0734 N-N= 7.070103323812D+01 E-N=-1.145175661130D+02 KE=-1.311495082429D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034461 -1.014457 2 O -0.940361 -0.918015 3 O -0.809667 -0.795581 4 O -0.676611 -0.666147 5 O -0.620585 -0.584016 6 O -0.550809 -0.482145 7 O -0.520900 -0.489673 8 O -0.455999 -0.443489 9 O -0.439344 -0.426580 10 O -0.437431 -0.402466 11 O -0.351692 -0.334905 12 V 0.011053 -0.246694 13 V 0.073984 -0.204895 14 V 0.161367 -0.165064 15 V 0.189871 -0.192233 16 V 0.213381 -0.227168 17 V 0.215591 -0.130171 18 V 0.215925 -0.165356 19 V 0.230042 -0.221609 20 V 0.232696 -0.178878 21 V 0.233999 -0.179229 22 V 0.244735 -0.191783 Total kinetic energy from orbitals=-1.311495082429D+01 1|1| IMPERIAL COLLEGE-CHWS-279|FOpt|RPM6|ZDO|C4H6|AT3815|02-Nov-2017|0 ||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gf print||Title Card Required||0,1|C,3.0483011644,5.4055971416,-1.0464830 112|H,2.4721001797,6.3195808443,-1.0469996774|H,4.1155077516,5.5759867 781,-1.046846919|C,4.5523968847,2.7966166873,-1.0446283431|H,5.2346165 684,3.6347986329,-1.045033906|H,5.0546254462,1.8399920473,-1.044070984 7|C,2.4896545816,4.1928901638,-1.0455027274|H,1.4001270207,4.084528562 8,-1.0451910065|C,3.2229898418,2.9208531946,-1.0447734703|H,2.58325146 1,2.0322877573,-1.0443185042||Version=EM64W-G09RevD.01|State=1-A|HF=0. 0469144|RMSD=1.456e-009|RMSF=7.776e-005|Dipole=-0.0250321,-0.0144245,0 .0000158|PG=C01 [X(C4H6)]||@ In the beginning there was nothing, which exploded. Job cpu time: 0 days 0 hours 0 minutes 15.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 02 16:36:27 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: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\1\at3815mindieneMO.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,3.0483011644,5.4055971416,-1.0464830112 H,0,2.4721001797,6.3195808443,-1.0469996774 H,0,4.1155077516,5.5759867781,-1.046846919 C,0,4.5523968847,2.7966166873,-1.0446283431 H,0,5.2346165684,3.6347986329,-1.045033906 H,0,5.0546254462,1.8399920473,-1.0440709847 C,0,2.4896545816,4.1928901638,-1.0455027274 H,0,1.4001270207,4.0845285628,-1.0451910065 C,0,3.2229898418,2.9208531946,-1.0447734703 H,0,2.583251461,2.0322877573,-1.0443185042 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0805 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0807 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3352 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.0807 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.0804 calculate D2E/DX2 analytically ! ! R6 R(4,9) 1.3352 calculate D2E/DX2 analytically ! ! R7 R(7,8) 1.0949 calculate D2E/DX2 analytically ! ! R8 R(7,9) 1.4683 calculate D2E/DX2 analytically ! ! R9 R(9,10) 1.0949 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.1572 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 123.0379 calculate D2E/DX2 analytically ! ! A3 A(3,1,7) 123.8049 calculate D2E/DX2 analytically ! ! A4 A(5,4,6) 113.1574 calculate D2E/DX2 analytically ! ! A5 A(5,4,9) 123.8042 calculate D2E/DX2 analytically ! ! A6 A(6,4,9) 123.0384 calculate D2E/DX2 analytically ! ! A7 A(1,7,8) 120.4135 calculate D2E/DX2 analytically ! ! A8 A(1,7,9) 125.3027 calculate D2E/DX2 analytically ! ! A9 A(8,7,9) 114.2838 calculate D2E/DX2 analytically ! ! A10 A(4,9,7) 125.3026 calculate D2E/DX2 analytically ! ! A11 A(4,9,10) 120.4137 calculate D2E/DX2 analytically ! ! A12 A(7,9,10) 114.2837 calculate D2E/DX2 analytically ! ! D1 D(2,1,7,8) 0.0005 calculate D2E/DX2 analytically ! ! D2 D(2,1,7,9) 179.9998 calculate D2E/DX2 analytically ! ! D3 D(3,1,7,8) -179.9992 calculate D2E/DX2 analytically ! ! D4 D(3,1,7,9) 0.0001 calculate D2E/DX2 analytically ! ! D5 D(5,4,9,7) 0.0004 calculate D2E/DX2 analytically ! ! D6 D(5,4,9,10) -179.9988 calculate D2E/DX2 analytically ! ! D7 D(6,4,9,7) 179.9993 calculate D2E/DX2 analytically ! ! D8 D(6,4,9,10) 0.0001 calculate D2E/DX2 analytically ! ! D9 D(1,7,9,4) 0.0189 calculate D2E/DX2 analytically ! ! D10 D(1,7,9,10) -179.9819 calculate D2E/DX2 analytically ! ! D11 D(8,7,9,4) -179.9818 calculate D2E/DX2 analytically ! ! D12 D(8,7,9,10) 0.0175 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 3.048301 5.405597 -1.046483 2 1 0 2.472100 6.319581 -1.047000 3 1 0 4.115508 5.575987 -1.046847 4 6 0 4.552397 2.796617 -1.044628 5 1 0 5.234617 3.634799 -1.045034 6 1 0 5.054625 1.839992 -1.044071 7 6 0 2.489655 4.192890 -1.045503 8 1 0 1.400127 4.084529 -1.045191 9 6 0 3.222990 2.920853 -1.044773 10 1 0 2.583251 2.032288 -1.044319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080451 0.000000 3 H 1.080723 1.803807 0.000000 4 C 3.011492 4.091322 2.813499 0.000000 5 H 2.813486 3.852214 2.240674 1.080728 0.000000 6 H 4.091318 5.170702 3.852221 1.080446 1.803809 7 C 1.335195 2.126764 2.134562 2.490881 2.801122 8 H 2.112274 2.478828 3.098022 3.405220 3.860773 9 C 2.490878 3.480688 2.801130 1.335200 2.134563 10 H 3.405215 4.288735 3.860780 2.112281 3.098028 6 7 8 9 10 6 H 0.000000 7 C 3.480691 0.000000 8 H 4.288742 1.094903 0.000000 9 C 2.126770 1.468284 2.162630 0.000000 10 H 2.478844 2.162629 2.368856 1.094904 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.505744 -0.510583 0.000048 2 1 0 -2.585351 -0.467888 -0.000050 3 1 0 -1.120341 -1.520250 0.000251 4 6 0 1.505748 -0.510582 -0.000047 5 1 0 1.120333 -1.520249 -0.000253 6 1 0 2.585351 -0.467895 0.000044 7 6 0 -0.734143 0.579085 -0.000064 8 1 0 -1.184432 1.577110 -0.000257 9 6 0 0.734142 0.579088 0.000065 10 1 0 1.184424 1.577116 0.000255 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7073284 5.8642257 4.5700168 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.845444063303 -0.964861905987 0.000090520716 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 -4.885605508668 -0.884179260568 -0.000094740417 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H3 Shell 3 S 6 bf 6 - 6 -2.117137893831 -2.872855718397 0.000473579534 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C4 Shell 4 SP 6 bf 7 - 10 2.845451793379 -0.964859466745 -0.000087887830 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 11 - 11 2.117121905332 -2.872853745640 -0.000477536083 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 12 - 12 4.885605540285 -0.884192579487 0.000082232065 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 C7 Shell 7 SP 6 bf 13 - 16 -1.387329028857 1.094312482333 -0.000121459164 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 17 - 17 -2.238251465817 2.980305208254 -0.000485991428 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 C9 Shell 9 SP 6 bf 18 - 21 1.387326430679 1.094318565806 0.000122270489 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 H10 Shell 10 S 6 bf 22 - 22 2.238236631306 2.980318043401 0.000481791060 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 70.7010332381 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\1\at3815mindieneMO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.469143902932E-01 A.U. after 2 cycles NFock= 1 Conv=0.16D-09 -V/T= 1.0036 Range of M.O.s used for correlation: 1 22 NBasis= 22 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 22 NOA= 11 NOB= 11 NVA= 11 NVB= 11 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=871888. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 33 RMS=3.80D-01 Max=3.51D+00 NDo= 33 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 33 RMS=4.52D-02 Max=2.54D-01 NDo= 33 LinEq1: Iter= 2 NonCon= 33 RMS=7.70D-03 Max=3.24D-02 NDo= 33 LinEq1: Iter= 3 NonCon= 33 RMS=9.27D-04 Max=3.79D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 33 RMS=7.46D-05 Max=2.93D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 33 RMS=9.07D-06 Max=3.29D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 27 RMS=7.40D-07 Max=3.24D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 8 RMS=7.69D-08 Max=3.31D-07 NDo= 33 LinEq1: Iter= 8 NonCon= 0 RMS=7.20D-09 Max=3.25D-08 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 32.79 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 -- -1.03446 -0.94036 -0.80967 -0.67661 -0.62058 Alpha occ. eigenvalues -- -0.55081 -0.52090 -0.45600 -0.43934 -0.43743 Alpha occ. eigenvalues -- -0.35169 Alpha virt. eigenvalues -- 0.01105 0.07398 0.16137 0.18987 0.21338 Alpha virt. eigenvalues -- 0.21559 0.21593 0.23004 0.23270 0.23400 Alpha virt. eigenvalues -- 0.24473 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03446 -0.94036 -0.80967 -0.67661 -0.62058 1 1 C 1S 0.37191 -0.47547 0.36564 -0.23630 -0.05430 2 1PX 0.11235 -0.02035 -0.09064 0.13520 0.36362 3 1PY 0.10744 -0.10579 -0.13994 0.32962 -0.13862 4 1PZ -0.00001 0.00001 0.00001 -0.00005 0.00004 5 2 H 1S 0.12400 -0.21218 0.21785 -0.19463 -0.26275 6 3 H 1S 0.15109 -0.16817 0.23393 -0.26256 0.14131 7 4 C 1S 0.37190 0.47548 0.36564 0.23630 -0.05430 8 1PX -0.11235 -0.02036 0.09064 0.13521 -0.36362 9 1PY 0.10744 0.10579 -0.13993 -0.32962 -0.13863 10 1PZ 0.00001 0.00001 -0.00001 -0.00005 -0.00004 11 5 H 1S 0.15108 0.16817 0.23393 0.26256 0.14132 12 6 H 1S 0.12400 0.21218 0.21785 0.19464 -0.26274 13 7 C 1S 0.50461 -0.32703 -0.29116 0.30672 0.01056 14 1PX 0.05712 0.22298 -0.22208 -0.16549 0.30688 15 1PY -0.09627 0.10785 -0.24417 0.13903 -0.30648 16 1PZ 0.00002 -0.00001 0.00001 -0.00005 0.00005 17 8 H 1S 0.17933 -0.14391 -0.20644 0.26386 -0.26152 18 9 C 1S 0.50460 0.32705 -0.29116 -0.30672 0.01055 19 1PX -0.05712 0.22297 0.22208 -0.16548 -0.30688 20 1PY -0.09627 -0.10785 -0.24417 -0.13903 -0.30648 21 1PZ -0.00002 -0.00001 -0.00001 -0.00005 -0.00005 22 10 H 1S 0.17932 0.14391 -0.20644 -0.26385 -0.26152 6 7 8 9 10 O O O O O Eigenvalues -- -0.55081 -0.52090 -0.45600 -0.43934 -0.43743 1 1 C 1S -0.01549 0.04066 -0.03629 -0.00192 -0.00004 2 1PX 0.11868 0.49603 0.11050 -0.32810 -0.00007 3 1PY 0.44655 -0.03500 -0.39240 0.12049 -0.00008 4 1PZ -0.00007 0.00010 -0.00010 -0.00007 0.43716 5 2 H 1S -0.08493 -0.33758 -0.11951 0.27501 0.00000 6 3 H 1S -0.28173 0.15363 0.28814 -0.20855 0.00009 7 4 C 1S -0.01549 -0.04066 0.03629 -0.00192 0.00004 8 1PX -0.11869 0.49603 0.11051 0.32810 -0.00005 9 1PY 0.44655 0.03501 0.39240 0.12048 0.00009 10 1PZ 0.00008 0.00010 -0.00010 0.00004 0.43715 11 5 H 1S -0.28173 -0.15364 -0.28814 -0.20855 -0.00010 12 6 H 1S -0.08493 0.33758 0.11951 0.27501 0.00002 13 7 C 1S 0.01059 0.04937 0.08362 0.05110 0.00004 14 1PX -0.29686 0.01394 0.00455 0.42193 -0.00004 15 1PY -0.31272 -0.28805 0.35729 -0.14991 0.00028 16 1PZ 0.00000 0.00013 -0.00031 0.00003 0.55578 17 8 H 1S -0.11682 -0.16705 0.31704 -0.23578 0.00017 18 9 C 1S 0.01060 -0.04937 -0.08362 0.05111 -0.00003 19 1PX 0.29687 0.01394 0.00455 -0.42193 -0.00006 20 1PY -0.31272 0.28804 -0.35729 -0.14992 -0.00028 21 1PZ 0.00000 0.00013 -0.00031 -0.00006 0.55578 22 10 H 1S -0.11682 0.16705 -0.31704 -0.23578 -0.00018 11 12 13 14 15 O V V V V Eigenvalues -- -0.35169 0.01105 0.07398 0.16137 0.18987 1 1 C 1S -0.00001 0.00001 0.00002 -0.01005 0.09236 2 1PX 0.00004 -0.00004 0.00005 0.14138 0.02259 3 1PY -0.00010 0.00011 -0.00005 -0.00650 0.32148 4 1PZ -0.56534 0.55578 -0.42473 0.00002 -0.00004 5 2 H 1S 0.00000 0.00000 0.00000 0.22267 -0.08045 6 3 H 1S 0.00000 0.00000 0.00000 -0.09297 0.24199 7 4 C 1S -0.00001 -0.00001 0.00002 0.01004 0.09236 8 1PX -0.00003 -0.00004 -0.00005 0.14137 -0.02259 9 1PY -0.00011 -0.00011 -0.00005 0.00651 0.32149 10 1PZ 0.56534 0.55578 0.42472 0.00001 0.00004 11 5 H 1S 0.00000 0.00000 0.00000 0.09298 0.24200 12 6 H 1S 0.00000 0.00000 -0.00001 -0.22266 -0.08044 13 7 C 1S 0.00000 0.00000 0.00000 0.27614 0.02289 14 1PX 0.00003 0.00004 -0.00004 0.58436 0.01515 15 1PY -0.00004 -0.00007 0.00010 -0.02530 0.40259 16 1PZ -0.42472 -0.43715 0.56534 0.00005 -0.00009 17 8 H 1S 0.00003 -0.00002 -0.00003 0.05724 -0.39967 18 9 C 1S 0.00000 0.00000 0.00000 -0.27614 0.02288 19 1PX -0.00003 0.00004 0.00004 0.58436 -0.01516 20 1PY -0.00004 0.00007 0.00010 0.02530 0.40259 21 1PZ 0.42473 -0.43716 -0.56534 0.00005 0.00009 22 10 H 1S 0.00003 0.00002 -0.00003 -0.05725 -0.39967 16 17 18 19 20 V V V V V Eigenvalues -- 0.21338 0.21559 0.21593 0.23004 0.23270 1 1 C 1S -0.13006 -0.16657 0.11810 0.42489 0.19094 2 1PX -0.16540 -0.16582 0.44928 -0.05121 -0.37594 3 1PY 0.08682 -0.42965 0.08837 -0.17540 0.07593 4 1PZ -0.00003 0.00006 0.00003 0.00003 -0.00004 5 2 H 1S -0.06406 0.00023 0.33851 -0.32283 -0.46046 6 3 H 1S 0.26062 -0.21379 -0.18135 -0.39284 0.05631 7 4 C 1S 0.13008 0.16669 0.11795 0.42485 -0.19102 8 1PX -0.16540 -0.16626 -0.44909 0.05111 -0.37596 9 1PY -0.08682 0.42974 0.08795 -0.17542 -0.07582 10 1PZ -0.00003 0.00006 -0.00003 -0.00003 -0.00004 11 5 H 1S -0.26064 0.21361 -0.18157 -0.39286 -0.05619 12 6 H 1S 0.06405 0.00010 0.33848 -0.32272 0.46052 13 7 C 1S 0.34787 0.30001 -0.25780 -0.01794 0.04087 14 1PX -0.00571 -0.15501 0.16032 0.03869 0.23902 15 1PY 0.22263 -0.31589 0.16349 0.14156 -0.13276 16 1PZ -0.00003 0.00002 -0.00002 -0.00003 0.00004 17 8 H 1S -0.45337 -0.01959 0.10143 -0.07560 0.15753 18 9 C 1S -0.34788 -0.30028 -0.25749 -0.01794 -0.04093 19 1PX -0.00572 -0.15518 -0.16019 -0.03863 0.23897 20 1PY -0.22262 0.31603 0.16317 0.14162 0.13272 21 1PZ -0.00002 0.00002 0.00002 0.00003 0.00004 22 10 H 1S 0.45337 0.01972 0.10142 -0.07567 -0.15744 21 22 V V Eigenvalues -- 0.23400 0.24473 1 1 C 1S 0.14773 -0.36587 2 1PX -0.14247 -0.08242 3 1PY 0.30634 0.16426 4 1PZ -0.00006 -0.00003 5 2 H 1S -0.24502 0.15205 6 3 H 1S 0.18383 0.41323 7 4 C 1S 0.14775 0.36585 8 1PX 0.14255 -0.08241 9 1PY 0.30633 -0.16424 10 1PZ 0.00006 -0.00003 11 5 H 1S 0.18385 -0.41320 12 6 H 1S -0.24510 -0.15205 13 7 C 1S -0.30090 -0.02250 14 1PX 0.24428 -0.00042 15 1PY -0.09005 -0.30127 16 1PZ 0.00004 0.00004 17 8 H 1S 0.33442 0.21736 18 9 C 1S -0.30088 0.02250 19 1PX -0.24431 -0.00042 20 1PY -0.09010 0.30126 21 1PZ -0.00004 0.00004 22 10 H 1S 0.33445 -0.21735 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12017 2 1PX -0.03685 1.10350 3 1PY -0.05120 -0.05238 1.07862 4 1PZ 0.00000 0.00001 -0.00002 1.02143 5 2 H 1S 0.55662 -0.80864 0.06295 -0.00008 0.85172 6 3 H 1S 0.55322 0.31623 -0.74845 0.00015 -0.00075 7 4 C 1S -0.01939 -0.01239 0.00788 0.00001 0.00667 8 1PX 0.01239 0.00432 -0.00365 0.00001 -0.00198 9 1PY 0.00788 0.00365 -0.02156 0.00006 -0.00507 10 1PZ -0.00001 0.00001 -0.00006 -0.25700 0.00000 11 5 H 1S 0.00204 0.01234 0.00035 -0.00001 -0.00269 12 6 H 1S 0.00667 0.00198 -0.00507 0.00000 0.00713 13 7 C 1S 0.32473 0.30654 0.41108 -0.00004 -0.01489 14 1PX -0.27869 -0.11006 -0.33493 -0.00003 -0.00207 15 1PY -0.42425 -0.34970 -0.37420 0.00019 0.01065 16 1PZ 0.00004 -0.00004 0.00019 0.96616 0.00000 17 8 H 1S -0.00910 -0.00393 -0.02506 0.00001 -0.02252 18 9 C 1S -0.00324 -0.02089 0.00645 -0.00001 0.05299 19 1PX 0.01264 0.03208 0.01329 0.00000 -0.07934 20 1PY 0.01101 -0.00251 0.00861 -0.00002 -0.00774 21 1PZ 0.00000 0.00001 0.00001 0.00570 -0.00001 22 10 H 1S 0.03979 0.03297 0.04039 -0.00004 -0.01325 6 7 8 9 10 6 3 H 1S 0.84847 7 4 C 1S 0.00204 1.12017 8 1PX -0.01234 0.03685 1.10350 9 1PY 0.00035 -0.05120 0.05238 1.07862 10 1PZ 0.00001 0.00000 0.00001 0.00002 1.02143 11 5 H 1S 0.03308 0.55321 -0.31623 -0.74845 -0.00015 12 6 H 1S -0.00269 0.55663 0.80864 0.06295 0.00007 13 7 C 1S 0.00424 -0.00324 0.02089 0.00645 0.00001 14 1PX 0.01019 -0.01264 0.03208 -0.01329 0.00000 15 1PY 0.01690 0.01101 0.00251 0.00861 0.00002 16 1PZ 0.00000 0.00000 0.00001 -0.00001 0.00570 17 8 H 1S 0.08908 0.03979 -0.03297 0.04039 0.00004 18 9 C 1S -0.02034 0.32473 -0.30654 0.41108 0.00004 19 1PX 0.02743 0.27869 -0.11006 0.33493 -0.00003 20 1PY 0.00067 -0.42425 0.34970 -0.37420 -0.00019 21 1PZ 0.00000 -0.00004 -0.00003 -0.00019 0.96616 22 10 H 1S 0.00664 -0.00910 0.00393 -0.02506 -0.00001 11 12 13 14 15 11 5 H 1S 0.84847 12 6 H 1S -0.00075 0.85172 13 7 C 1S -0.02034 0.05298 1.10540 14 1PX -0.02743 0.07934 -0.01494 0.98047 15 1PY 0.00067 -0.00773 0.06266 -0.03418 1.04934 16 1PZ 0.00000 0.00001 -0.00001 0.00000 -0.00001 17 8 H 1S 0.00664 -0.01325 0.56161 -0.33122 0.73546 18 9 C 1S 0.00424 -0.01489 0.26355 0.47550 -0.02944 19 1PX -0.01019 0.00206 -0.47550 -0.67119 0.02879 20 1PY 0.01690 0.01065 -0.02944 -0.02880 0.08299 21 1PZ 0.00000 0.00000 -0.00005 -0.00008 0.00001 22 10 H 1S 0.08908 -0.02252 -0.02342 -0.02467 0.00524 16 17 18 19 20 16 1PZ 0.97857 17 8 H 1S -0.00014 0.86232 18 9 C 1S 0.00005 -0.02342 1.10540 19 1PX -0.00008 0.02467 0.01494 0.98047 20 1PY -0.00001 0.00524 0.06266 0.03418 1.04934 21 1PZ 0.25700 -0.00001 0.00001 0.00000 0.00002 22 10 H 1S 0.00001 -0.01268 0.56161 0.33122 0.73546 21 22 21 1PZ 0.97857 22 10 H 1S 0.00014 0.86232 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12017 2 1PX 0.00000 1.10350 3 1PY 0.00000 0.00000 1.07862 4 1PZ 0.00000 0.00000 0.00000 1.02143 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85172 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.84847 7 4 C 1S 0.00000 1.12017 8 1PX 0.00000 0.00000 1.10350 9 1PY 0.00000 0.00000 0.00000 1.07862 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.02143 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.84847 12 6 H 1S 0.00000 0.85172 13 7 C 1S 0.00000 0.00000 1.10540 14 1PX 0.00000 0.00000 0.00000 0.98047 15 1PY 0.00000 0.00000 0.00000 0.00000 1.04934 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 0.97857 17 8 H 1S 0.00000 0.86232 18 9 C 1S 0.00000 0.00000 1.10540 19 1PX 0.00000 0.00000 0.00000 0.98047 20 1PY 0.00000 0.00000 0.00000 0.00000 1.04934 21 1PZ 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 1PZ 0.97857 22 10 H 1S 0.00000 0.86232 Gross orbital populations: 1 1 1 C 1S 1.12017 2 1PX 1.10350 3 1PY 1.07862 4 1PZ 1.02143 5 2 H 1S 0.85172 6 3 H 1S 0.84847 7 4 C 1S 1.12017 8 1PX 1.10350 9 1PY 1.07862 10 1PZ 1.02143 11 5 H 1S 0.84847 12 6 H 1S 0.85172 13 7 C 1S 1.10540 14 1PX 0.98047 15 1PY 1.04934 16 1PZ 0.97857 17 8 H 1S 0.86232 18 9 C 1S 1.10540 19 1PX 0.98047 20 1PY 1.04934 21 1PZ 0.97857 22 10 H 1S 0.86232 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.323715 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.851717 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.848468 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.323713 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.848468 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851717 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 4.113782 0.000000 0.000000 0.000000 8 H 0.000000 0.862320 0.000000 0.000000 9 C 0.000000 0.000000 4.113782 0.000000 10 H 0.000000 0.000000 0.000000 0.862320 Mulliken charges: 1 1 C -0.323715 2 H 0.148283 3 H 0.151532 4 C -0.323713 5 H 0.151532 6 H 0.148283 7 C -0.113782 8 H 0.137680 9 C -0.113782 10 H 0.137680 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023899 4 C -0.023898 7 C 0.023899 9 C 0.023898 APT charges: 1 1 C -0.417550 2 H 0.198346 3 H 0.158501 4 C -0.417549 5 H 0.158500 6 H 0.198346 7 C -0.088064 8 H 0.148766 9 C -0.088067 10 H 0.148766 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.060704 4 C -0.060702 7 C 0.060702 9 C 0.060700 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0734 Z= 0.0000 Tot= 0.0734 N-N= 7.070103323812D+01 E-N=-1.145175661117D+02 KE=-1.311495082476D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034461 -1.014457 2 O -0.940361 -0.918015 3 O -0.809667 -0.795581 4 O -0.676611 -0.666147 5 O -0.620585 -0.584016 6 O -0.550809 -0.482145 7 O -0.520900 -0.489673 8 O -0.455999 -0.443489 9 O -0.439344 -0.426580 10 O -0.437431 -0.402466 11 O -0.351692 -0.334905 12 V 0.011053 -0.246694 13 V 0.073984 -0.204895 14 V 0.161367 -0.165064 15 V 0.189871 -0.192233 16 V 0.213381 -0.227168 17 V 0.215591 -0.130171 18 V 0.215925 -0.165356 19 V 0.230042 -0.221609 20 V 0.232696 -0.178878 21 V 0.233999 -0.179229 22 V 0.244735 -0.191783 Total kinetic energy from orbitals=-1.311495082476D+01 Exact polarizability: 52.714 0.000 38.971 -0.001 0.000 6.697 Approx polarizability: 31.957 0.000 31.701 -0.001 0.000 4.226 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -81.5739 -4.2387 -1.5286 -0.0098 -0.0009 0.4528 Low frequencies --- 9.4095 283.2910 479.7720 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 1.6620838 1.5545780 6.0164959 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -81.5720 283.2910 479.7715 Red. masses -- 1.5058 2.5512 1.1350 Frc consts -- 0.0059 0.1206 0.1539 IR Inten -- 0.0000 0.5837 7.9126 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.08 0.24 -0.07 0.00 0.00 0.00 0.04 2 1 0.00 0.00 -0.11 0.23 -0.35 0.00 0.00 0.00 0.54 3 1 0.00 0.00 0.46 0.49 0.02 0.00 0.00 0.00 -0.39 4 6 0.00 0.00 -0.08 -0.24 -0.07 0.00 0.00 0.00 0.04 5 1 0.00 0.00 -0.46 -0.49 0.02 0.00 0.00 0.00 -0.39 6 1 0.00 0.00 0.11 -0.23 -0.35 0.00 0.00 0.00 0.54 7 6 0.00 0.00 -0.13 0.00 0.10 0.00 0.00 0.00 -0.07 8 1 0.00 0.00 -0.50 -0.11 0.03 0.00 0.00 0.00 0.22 9 6 0.00 0.00 0.13 0.00 0.10 0.00 0.00 0.00 -0.07 10 1 0.00 0.00 0.50 0.11 0.03 0.00 0.00 0.00 0.22 4 5 6 A A A Frequencies -- 559.2111 680.9404 910.7477 Red. masses -- 2.3540 1.3047 1.5080 Frc consts -- 0.4337 0.3564 0.7370 IR Inten -- 0.1804 0.0000 4.4459 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.06 0.00 0.00 0.00 0.01 0.12 -0.02 0.00 2 1 0.08 -0.35 0.00 0.00 0.00 0.56 0.11 0.55 0.00 3 1 0.48 0.19 0.00 0.00 0.00 -0.40 -0.37 -0.16 0.00 4 6 0.08 -0.06 0.00 0.00 0.00 -0.01 -0.12 -0.02 0.00 5 1 0.48 -0.19 0.00 0.00 0.00 0.40 0.37 -0.16 0.00 6 1 0.08 0.35 0.00 0.00 0.00 -0.56 -0.11 0.55 0.00 7 6 -0.13 0.19 0.00 0.00 0.00 -0.12 0.08 -0.01 0.00 8 1 -0.04 0.20 0.00 0.00 0.00 -0.12 -0.03 -0.05 0.00 9 6 -0.13 -0.19 0.00 0.00 0.00 0.12 -0.08 -0.01 0.00 10 1 -0.04 -0.20 0.00 0.00 0.00 0.12 0.03 -0.05 0.00 7 8 9 A A A Frequencies -- 938.2090 986.0628 1042.0708 Red. masses -- 1.1600 1.4429 1.3553 Frc consts -- 0.6016 0.8266 0.8672 IR Inten -- 40.5631 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 -0.12 2 1 0.00 0.00 -0.21 0.00 0.00 0.06 0.00 0.00 0.48 3 1 0.00 0.00 0.25 0.00 0.00 -0.20 0.00 0.00 0.51 4 6 0.00 0.00 0.02 0.00 0.00 0.02 0.00 0.00 0.12 5 1 0.00 0.00 0.25 0.00 0.00 0.20 0.00 0.00 -0.50 6 1 0.00 0.00 -0.21 0.00 0.00 -0.06 0.00 0.00 -0.48 7 6 0.00 0.00 -0.08 0.00 0.00 0.14 0.00 0.00 0.04 8 1 0.00 0.00 0.62 0.00 0.00 -0.66 0.00 0.00 0.02 9 6 0.00 0.00 -0.08 0.00 0.00 -0.14 0.00 0.00 -0.04 10 1 0.00 0.00 0.62 0.00 0.00 0.66 0.00 0.00 -0.02 10 11 12 A A A Frequencies -- 1044.0465 1049.0097 1133.1136 Red. masses -- 1.5815 1.3258 1.7309 Frc consts -- 1.0157 0.8596 1.3094 IR Inten -- 28.3742 157.4820 0.2441 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.04 0.00 0.00 0.00 0.12 0.02 0.07 0.00 2 1 0.09 0.50 0.00 0.00 0.00 -0.47 0.04 -0.02 0.00 3 1 -0.37 -0.17 0.00 0.00 0.00 -0.51 0.31 0.15 0.00 4 6 0.12 0.04 0.00 0.00 0.00 0.12 -0.02 0.07 0.00 5 1 -0.37 0.17 0.00 0.00 0.00 -0.51 -0.31 0.15 0.00 6 1 0.09 -0.50 0.00 0.00 0.00 -0.47 -0.04 -0.02 0.00 7 6 -0.07 0.08 0.00 0.00 0.00 -0.03 0.14 -0.09 0.00 8 1 -0.23 0.00 0.00 0.00 0.00 -0.05 0.57 0.13 0.00 9 6 -0.07 -0.08 0.00 0.00 0.00 -0.03 -0.14 -0.09 0.00 10 1 -0.23 0.00 0.00 0.00 0.00 -0.05 -0.57 0.13 0.00 13 14 15 A A A Frequencies -- 1268.9006 1299.7543 1331.0161 Red. masses -- 1.1183 1.2629 1.1005 Frc consts -- 1.0609 1.2570 1.1487 IR Inten -- 0.5100 0.0130 10.2186 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 0.00 0.02 -0.05 0.00 -0.02 -0.04 0.00 2 1 0.00 0.10 0.00 0.00 -0.11 0.00 0.00 0.49 0.00 3 1 0.22 0.14 0.00 -0.31 -0.16 0.00 0.45 0.14 0.00 4 6 -0.01 -0.06 0.00 -0.02 -0.05 0.00 -0.02 0.04 0.00 5 1 0.22 -0.14 0.00 0.31 -0.16 0.00 0.45 -0.14 0.00 6 1 0.00 -0.10 0.00 0.00 -0.11 0.00 0.00 -0.49 0.00 7 6 0.04 -0.02 0.00 -0.08 0.05 0.00 -0.03 -0.03 0.00 8 1 -0.58 -0.28 0.00 0.52 0.30 0.00 0.19 0.07 0.00 9 6 0.04 0.02 0.00 0.08 0.05 0.00 -0.03 0.03 0.00 10 1 -0.58 0.28 0.00 -0.52 0.30 0.00 0.19 -0.07 0.00 16 17 18 A A A Frequencies -- 1351.6997 1775.1961 1778.7199 Red. masses -- 1.2913 9.0312 8.1719 Frc consts -- 1.3901 16.7682 15.2331 IR Inten -- 31.9603 0.2064 0.1421 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.07 0.00 -0.22 -0.30 0.00 0.22 0.31 0.00 2 1 -0.01 0.53 0.00 -0.19 -0.01 0.00 0.20 -0.05 0.00 3 1 0.42 0.11 0.00 0.12 -0.18 0.00 -0.12 0.18 0.00 4 6 0.02 -0.07 0.00 0.23 -0.31 0.00 0.22 -0.31 0.00 5 1 -0.42 0.11 0.00 -0.12 -0.19 0.00 -0.12 -0.18 0.00 6 1 0.01 0.53 0.00 0.19 -0.01 0.00 0.20 0.05 0.00 7 6 -0.09 0.01 0.00 0.36 0.30 0.00 -0.25 -0.35 0.00 8 1 0.12 0.08 0.00 0.03 0.22 0.00 0.29 -0.05 0.00 9 6 0.09 0.01 0.00 -0.36 0.30 0.00 -0.25 0.35 0.00 10 1 -0.12 0.08 0.00 -0.03 0.22 0.00 0.29 0.05 0.00 19 20 21 A A A Frequencies -- 2719.4142 2722.1419 2744.1130 Red. masses -- 1.0793 1.0845 1.0825 Frc consts -- 4.7026 4.7350 4.8028 IR Inten -- 30.6971 0.9209 49.6162 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 0.00 0.04 -0.03 0.00 0.03 -0.02 0.00 2 1 0.38 0.01 0.00 -0.43 -0.01 0.00 -0.30 -0.01 0.00 3 1 0.13 -0.41 0.00 -0.13 0.44 0.00 -0.07 0.24 0.00 4 6 -0.04 -0.03 0.00 -0.04 -0.03 0.00 0.03 0.02 0.00 5 1 0.13 0.41 0.00 0.13 0.44 0.00 -0.07 -0.24 0.00 6 1 0.38 -0.01 0.00 0.43 -0.01 0.00 -0.30 0.01 0.00 7 6 0.01 -0.03 0.00 0.00 0.02 0.00 0.02 -0.04 0.00 8 1 -0.16 0.37 0.00 0.13 -0.29 0.00 -0.23 0.53 0.00 9 6 0.01 0.03 0.00 0.00 0.02 0.00 0.02 0.04 0.00 10 1 -0.16 -0.37 0.00 -0.13 -0.29 0.00 -0.23 -0.53 0.00 22 23 24 A A A Frequencies -- 2753.5348 2782.5304 2789.0940 Red. masses -- 1.0852 1.0552 1.0544 Frc consts -- 4.8480 4.8136 4.8325 IR Inten -- 134.4384 141.5678 74.0731 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.00 -0.03 -0.04 0.00 -0.03 -0.04 0.00 2 1 0.23 0.00 0.00 0.50 -0.02 0.00 0.51 -0.02 0.00 3 1 0.06 -0.20 0.00 -0.18 0.46 0.00 -0.17 0.46 0.00 4 6 0.03 0.02 0.00 -0.03 0.04 0.00 0.03 -0.04 0.00 5 1 -0.06 -0.20 0.00 -0.18 -0.46 0.00 0.17 0.46 0.00 6 1 -0.23 0.00 0.00 0.50 0.02 0.00 -0.51 -0.02 0.00 7 6 -0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.26 -0.58 0.00 -0.02 0.04 0.00 -0.01 0.02 0.00 9 6 0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.26 -0.58 0.00 -0.02 -0.04 0.00 0.01 0.02 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 54.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 87.15471 307.75439 394.90910 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.99379 0.28144 0.21933 Rotational constants (GHZ): 20.70733 5.86423 4.57002 1 imaginary frequencies ignored. Zero-point vibrational energy 205892.8 (Joules/Mol) 49.20956 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 407.59 690.28 804.58 979.72 1310.36 (Kelvin) 1349.87 1418.72 1499.31 1502.15 1509.29 1630.30 1825.66 1870.05 1915.03 1944.79 2554.11 2559.18 3912.63 3916.55 3948.16 3961.72 4003.44 4012.88 Zero-point correction= 0.078420 (Hartree/Particle) Thermal correction to Energy= 0.082536 Thermal correction to Enthalpy= 0.083481 Thermal correction to Gibbs Free Energy= 0.052316 Sum of electronic and zero-point Energies= 0.125335 Sum of electronic and thermal Energies= 0.129451 Sum of electronic and thermal Enthalpies= 0.130395 Sum of electronic and thermal Free Energies= 0.099231 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 51.792 14.148 65.591 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 23.875 Vibrational 50.015 8.187 3.832 Vibration 1 0.682 1.705 1.514 Vibration 2 0.836 1.295 0.711 Vibration 3 0.915 1.120 0.525 Q Log10(Q) Ln(Q) Total Bot 0.863527D-24 -24.063724 -55.408773 Total V=0 0.101646D+13 12.007092 27.647351 Vib (Bot) 0.150079D-35 -35.823679 -82.487069 Vib (Bot) 1 0.677489D+00 -0.169098 -0.389362 Vib (Bot) 2 0.348665D+00 -0.457592 -1.053645 Vib (Bot) 3 0.278145D+00 -0.555729 -1.279612 Vib (V=0) 0.176660D+01 0.247137 0.569055 Vib (V=0) 1 0.134202D+01 0.127758 0.294173 Vib (V=0) 2 0.110956D+01 0.045152 0.103966 Vib (V=0) 3 0.107216D+01 0.030259 0.069673 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.368419D+05 4.566343 10.514392 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008704 0.000106302 -0.000000327 2 1 0.000038710 -0.000028170 -0.000000002 3 1 0.000000318 0.000024195 -0.000000036 4 6 0.000081653 -0.000056201 0.000001254 5 1 0.000020116 -0.000013813 -0.000000326 6 1 -0.000004780 0.000046132 -0.000000397 7 6 -0.000203515 -0.000112172 0.000000110 8 1 0.000134655 0.000077062 0.000000237 9 6 -0.000193474 -0.000121416 -0.000000062 10 1 0.000135020 0.000078081 -0.000000450 ------------------------------------------------------------------- Cartesian Forces: Max 0.000203515 RMS 0.000077760 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000142257 RMS 0.000052592 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00095 0.01859 0.02024 0.02609 0.02669 Eigenvalues --- 0.04665 0.04665 0.08556 0.08612 0.10523 Eigenvalues --- 0.10526 0.11167 0.11551 0.13746 0.16947 Eigenvalues --- 0.26847 0.26926 0.27673 0.27876 0.28072 Eigenvalues --- 0.28144 0.43056 0.77103 0.78392 Eigenvalue 1 is -9.51D-04 should be greater than 0.000000 Eigenvector: D9 D10 D11 D12 D3 1 -0.51724 -0.49950 -0.49950 -0.48175 -0.02233 D6 D8 D1 D2 D7 1 -0.02233 -0.01121 -0.01121 0.00755 0.00755 Angle between quadratic step and forces= 37.19 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00039231 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04176 -0.00004 0.00000 -0.00017 -0.00017 2.04158 R2 2.04227 0.00000 0.00000 0.00001 0.00001 2.04228 R3 2.52315 0.00011 0.00000 0.00019 0.00019 2.52334 R4 2.04228 0.00000 0.00000 0.00000 0.00000 2.04228 R5 2.04175 -0.00004 0.00000 -0.00016 -0.00016 2.04158 R6 2.52316 0.00010 0.00000 0.00018 0.00018 2.52334 R7 2.06907 -0.00014 0.00000 -0.00057 -0.00057 2.06849 R8 2.77466 0.00008 0.00000 0.00010 0.00010 2.77476 R9 2.06907 -0.00014 0.00000 -0.00057 -0.00057 2.06849 A1 1.97497 -0.00003 0.00000 -0.00028 -0.00028 1.97469 A2 2.14742 0.00001 0.00000 0.00009 0.00009 2.14751 A3 2.16080 0.00002 0.00000 0.00019 0.00019 2.16099 A4 1.97497 -0.00003 0.00000 -0.00028 -0.00028 1.97469 A5 2.16079 0.00002 0.00000 0.00020 0.00020 2.16099 A6 2.14743 0.00001 0.00000 0.00008 0.00008 2.14751 A7 2.10161 -0.00006 0.00000 -0.00046 -0.00046 2.10116 A8 2.18694 -0.00001 0.00000 -0.00019 -0.00019 2.18676 A9 1.99463 0.00007 0.00000 0.00064 0.00064 1.99527 A10 2.18694 -0.00001 0.00000 -0.00018 -0.00018 2.18676 A11 2.10162 -0.00006 0.00000 -0.00046 -0.00046 2.10116 A12 1.99463 0.00007 0.00000 0.00064 0.00064 1.99527 D1 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 D2 3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14158 D3 -3.14158 0.00000 0.00000 0.00001 0.00001 -3.14156 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.14157 0.00000 0.00000 0.00001 0.00001 -3.14156 D7 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D8 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D9 0.00033 0.00000 0.00000 0.00033 0.00033 0.00066 D10 -3.14128 0.00000 0.00000 0.00032 0.00032 -3.14096 D11 -3.14127 0.00000 0.00000 0.00032 0.00032 -3.14096 D12 0.00030 0.00000 0.00000 0.00031 0.00031 0.00061 Item Value Threshold Converged? Maximum Force 0.000142 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.001126 0.001800 YES RMS Displacement 0.000392 0.001200 YES Predicted change in Energy=-2.001843D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0805 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0807 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3352 -DE/DX = 0.0001 ! ! R4 R(4,5) 1.0807 -DE/DX = 0.0 ! ! R5 R(4,6) 1.0804 -DE/DX = 0.0 ! ! R6 R(4,9) 1.3352 -DE/DX = 0.0001 ! ! R7 R(7,8) 1.0949 -DE/DX = -0.0001 ! ! R8 R(7,9) 1.4683 -DE/DX = 0.0001 ! ! R9 R(9,10) 1.0949 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 113.1572 -DE/DX = 0.0 ! ! A2 A(2,1,7) 123.0379 -DE/DX = 0.0 ! ! A3 A(3,1,7) 123.8049 -DE/DX = 0.0 ! ! A4 A(5,4,6) 113.1574 -DE/DX = 0.0 ! ! A5 A(5,4,9) 123.8042 -DE/DX = 0.0 ! ! A6 A(6,4,9) 123.0384 -DE/DX = 0.0 ! ! A7 A(1,7,8) 120.4135 -DE/DX = -0.0001 ! ! A8 A(1,7,9) 125.3027 -DE/DX = 0.0 ! ! A9 A(8,7,9) 114.2838 -DE/DX = 0.0001 ! ! A10 A(4,9,7) 125.3026 -DE/DX = 0.0 ! ! A11 A(4,9,10) 120.4137 -DE/DX = -0.0001 ! ! A12 A(7,9,10) 114.2837 -DE/DX = 0.0001 ! ! D1 D(2,1,7,8) 0.0005 -DE/DX = 0.0 ! ! D2 D(2,1,7,9) 179.9998 -DE/DX = 0.0 ! ! D3 D(3,1,7,8) -179.9992 -DE/DX = 0.0 ! ! D4 D(3,1,7,9) 0.0001 -DE/DX = 0.0 ! ! D5 D(5,4,9,7) 0.0004 -DE/DX = 0.0 ! ! D6 D(5,4,9,10) -179.9988 -DE/DX = 0.0 ! ! D7 D(6,4,9,7) 179.9993 -DE/DX = 0.0 ! ! D8 D(6,4,9,10) 0.0001 -DE/DX = 0.0 ! ! D9 D(1,7,9,4) 0.0189 -DE/DX = 0.0 ! ! D10 D(1,7,9,10) -179.9819 -DE/DX = 0.0 ! ! D11 D(8,7,9,4) -179.9818 -DE/DX = 0.0 ! ! D12 D(8,7,9,10) 0.0175 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-279|Freq|RPM6|ZDO|C4H6|AT3815|02-Nov-2017|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,3.0483011644,5.4055971416,-1.0464830112|H,2.4721 001797,6.3195808443,-1.0469996774|H,4.1155077516,5.5759867781,-1.04684 6919|C,4.5523968847,2.7966166873,-1.0446283431|H,5.2346165684,3.634798 6329,-1.045033906|H,5.0546254462,1.8399920473,-1.0440709847|C,2.489654 5816,4.1928901638,-1.0455027274|H,1.4001270207,4.0845285628,-1.0451910 065|C,3.2229898418,2.9208531946,-1.0447734703|H,2.583251461,2.03228775 73,-1.0443185042||Version=EM64W-G09RevD.01|State=1-A|HF=0.0469144|RMSD =1.596e-010|RMSF=7.776e-005|ZeroPoint=0.0784204|Thermal=0.0825365|Dipo le=-0.0250321,-0.0144245,0.0000158|DipoleDeriv=-0.3677038,0.0170741,-0 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