Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4828. 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 01-Nov-2017 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercis e 1\butadienewithmo_cyy113_2.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 -1.54799 -0.20124 0. C -0.15283 -0.20124 0. C -1.54777 2.21494 -0.00168 C -2.24537 1.00674 -0.00068 H -2.09775 -1.15356 0.00045 H 0.38217 -1.12788 0.00128 H -2.08274 3.1416 -0.00261 H -3.34497 1.00692 -0.00086 H -0.47777 2.21492 -0.00151 H 0.38217 0.72541 -0.00128 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3952 estimate D2E/DX2 ! ! R2 R(1,4) 1.3948 estimate D2E/DX2 ! ! R3 R(1,5) 1.0996 estimate D2E/DX2 ! ! R4 R(2,6) 1.07 estimate D2E/DX2 ! ! R5 R(2,10) 1.07 estimate D2E/DX2 ! ! R6 R(3,4) 1.3951 estimate D2E/DX2 ! ! R7 R(3,7) 1.07 estimate D2E/DX2 ! ! R8 R(3,9) 1.07 estimate D2E/DX2 ! ! R9 R(4,8) 1.0996 estimate D2E/DX2 ! ! A1 A(2,1,4) 119.9985 estimate D2E/DX2 ! ! A2 A(2,1,5) 119.9972 estimate D2E/DX2 ! ! A3 A(4,1,5) 120.0043 estimate D2E/DX2 ! ! A4 A(1,2,6) 120.0 estimate D2E/DX2 ! ! A5 A(1,2,10) 120.0 estimate D2E/DX2 ! ! A6 A(6,2,10) 120.0 estimate D2E/DX2 ! ! A7 A(4,3,7) 120.0 estimate D2E/DX2 ! ! A8 A(4,3,9) 120.0 estimate D2E/DX2 ! ! A9 A(7,3,9) 120.0 estimate D2E/DX2 ! ! A10 A(1,4,3) 120.0 estimate D2E/DX2 ! ! A11 A(1,4,8) 120.008 estimate D2E/DX2 ! ! A12 A(3,4,8) 119.992 estimate D2E/DX2 ! ! D1 D(4,1,2,6) 179.9532 estimate D2E/DX2 ! ! D2 D(4,1,2,10) -0.0468 estimate D2E/DX2 ! ! D3 D(5,1,2,6) -0.052 estimate D2E/DX2 ! ! D4 D(5,1,2,10) 179.948 estimate D2E/DX2 ! ! D5 D(2,1,4,3) 0.0149 estimate D2E/DX2 ! ! D6 D(2,1,4,8) 179.9892 estimate D2E/DX2 ! ! D7 D(5,1,4,3) -179.9798 estimate D2E/DX2 ! ! D8 D(5,1,4,8) -0.0056 estimate D2E/DX2 ! ! D9 D(7,3,4,1) 179.975 estimate D2E/DX2 ! ! D10 D(7,3,4,8) 0.0007 estimate D2E/DX2 ! ! D11 D(9,3,4,1) -0.025 estimate D2E/DX2 ! ! D12 D(9,3,4,8) -179.9993 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 43 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.547988 -0.201238 0.000000 2 6 0 -0.152828 -0.201238 0.000000 3 6 0 -1.547769 2.214944 -0.001678 4 6 0 -2.245370 1.006738 -0.000682 5 1 0 -2.097747 -1.153555 0.000450 6 1 0 0.382172 -1.127885 0.001279 7 1 0 -2.082744 3.141605 -0.002605 8 1 0 -3.344974 1.006921 -0.000862 9 1 0 -0.477769 2.214915 -0.001515 10 1 0 0.382172 0.725408 -0.001279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395160 0.000000 3 C 2.416183 2.789946 0.000000 4 C 1.394829 2.416183 1.395138 0.000000 5 H 1.099610 2.165553 3.413102 2.165331 0.000000 6 H 2.141073 1.070000 3.859946 3.385350 2.480052 7 H 3.385346 3.859946 1.070000 2.141053 4.295187 8 H 2.165365 3.413128 2.165471 1.099604 2.494641 9 H 2.642569 2.437906 1.070000 2.141053 3.737770 10 H 2.141073 1.070000 2.437907 2.642560 3.111351 6 7 8 9 10 6 H 0.000000 7 H 4.929946 0.000000 8 H 4.295232 2.479940 0.000000 9 H 3.451640 1.853294 3.111289 0.000000 10 H 1.853294 3.451640 3.737762 1.719922 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.697414 0.642702 0.000055 2 6 0 1.394979 -0.565551 0.000018 3 6 0 -1.394967 -0.565553 -0.000023 4 6 0 -0.697415 0.642682 -0.000123 5 1 0 1.247277 1.594959 0.000312 6 1 0 2.464979 -0.565564 -0.000601 7 1 0 -2.464967 -0.565568 0.000244 8 1 0 -1.247364 1.594882 0.000086 9 1 0 -0.859954 -1.492193 -0.000215 10 1 0 0.859967 -1.492191 0.000610 --------------------------------------------------------------------- Rotational constants (GHZ): 18.1567357 6.7160036 4.9025845 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.317921219603 1.214530346473 0.000103877564 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 2.636127951319 -1.068736329022 0.000034918458 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -2.636105907997 -1.068740515422 -0.000044017668 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -1.317923703943 1.214492188905 -0.000232123835 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 2.357011960096 3.014035184550 0.000588767516 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 4.658134575866 -1.068761660260 -0.001136199980 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H7 Shell 7 S 6 bf 19 - 19 -4.658112817926 -1.068768941874 0.000461933859 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 20 - 20 -2.357176209209 3.013889931429 0.000162125958 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 21 - 21 -1.625077871111 -2.819835680834 -0.000405704063 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 1.625103008397 -2.819832978616 0.001153149598 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 71.2986293909 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.621981980784E-01 A.U. after 12 cycles NFock= 11 Conv=0.31D-08 -V/T= 1.0047 ********************************************************************** 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 -- -1.04498 -0.91124 -0.82051 -0.66685 -0.62937 Alpha occ. eigenvalues -- -0.55128 -0.50619 -0.46071 -0.45224 -0.43582 Alpha occ. eigenvalues -- -0.33403 Alpha virt. eigenvalues -- -0.00297 0.06996 0.17643 0.18068 0.20612 Alpha virt. eigenvalues -- 0.21044 0.21710 0.22307 0.23362 0.23595 Alpha virt. eigenvalues -- 0.24920 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.04498 -0.91124 -0.82051 -0.66685 -0.62937 1 1 C 1S 0.50584 0.31517 -0.30249 0.31348 -0.01493 2 1PX -0.09787 0.22429 0.20385 0.19245 -0.32721 3 1PY -0.10239 -0.10451 -0.24428 0.14177 -0.24330 4 1PZ -0.00001 0.00001 0.00000 0.00004 -0.00002 5 2 C 1S 0.36081 0.47560 0.36926 -0.25040 -0.08514 6 1PX -0.11243 0.01023 0.05446 -0.11087 -0.37091 7 1PY 0.09959 0.10551 -0.14751 0.30735 -0.13931 8 1PZ 0.00001 -0.00001 0.00001 0.00001 0.00015 9 3 C 1S 0.36084 -0.47558 0.36924 0.25040 -0.08515 10 1PX 0.11243 0.01024 -0.05446 -0.11083 0.37093 11 1PY 0.09960 -0.10551 -0.14751 -0.30738 -0.13927 12 1PZ 0.00000 0.00000 0.00000 0.00001 -0.00007 13 4 C 1S 0.50587 -0.31513 -0.30248 -0.31348 -0.01488 14 1PX 0.09785 0.22432 -0.20385 0.19250 0.32719 15 1PY -0.10240 0.10451 -0.24428 -0.14179 -0.24329 16 1PZ 0.00004 -0.00002 -0.00003 -0.00001 -0.00002 17 5 H 1S 0.16658 0.15319 -0.19647 0.28520 -0.25074 18 6 H 1S 0.11876 0.23012 0.20637 -0.19911 -0.28048 19 7 H 1S 0.11878 -0.23011 0.20636 0.19909 -0.28050 20 8 H 1S 0.16659 -0.15318 -0.19646 -0.28523 -0.25071 21 9 H 1S 0.17158 -0.15999 0.25498 0.23270 0.16658 22 10 H 1S 0.17157 0.16001 0.25499 -0.23266 0.16660 6 7 8 9 10 O O O O O Eigenvalues -- -0.55128 -0.50619 -0.46071 -0.45224 -0.43582 1 1 C 1S 0.02330 -0.05956 -0.02947 0.05779 -0.00011 2 1PX 0.20035 0.00928 0.46022 0.01118 -0.00052 3 1PY -0.38264 0.26492 0.09820 0.36593 -0.00072 4 1PZ -0.00008 -0.00024 0.00073 0.00110 0.57350 5 2 C 1S -0.00707 -0.06621 -0.00919 -0.01816 0.00001 6 1PX -0.07068 0.50460 -0.33827 -0.10562 0.00092 7 1PY 0.44780 0.00785 -0.01995 -0.41473 0.00088 8 1PZ -0.00011 -0.00041 0.00074 0.00096 0.41361 9 3 C 1S -0.00707 0.06622 -0.00919 0.01816 0.00001 10 1PX 0.07068 0.50459 0.33824 -0.10571 0.00016 11 1PY 0.44777 -0.00785 -0.01985 0.41476 -0.00068 12 1PZ -0.00003 -0.00026 0.00019 0.00070 0.41364 13 4 C 1S 0.02328 0.05955 -0.02950 -0.05779 0.00011 14 1PX -0.20033 0.00928 -0.46022 0.01129 0.00043 15 1PY -0.38263 -0.26491 0.09810 -0.36598 0.00038 16 1PZ -0.00006 -0.00023 0.00046 0.00093 0.57352 17 5 H 1S -0.15308 0.14226 0.24124 0.30383 -0.00075 18 6 H 1S -0.06117 0.33651 -0.27364 -0.08897 0.00057 19 7 H 1S -0.06117 -0.33650 -0.27362 0.08904 -0.00004 20 8 H 1S -0.15307 -0.14226 0.24117 -0.30390 0.00024 21 9 H 1S -0.28316 0.18346 0.17243 -0.28082 0.00036 22 10 H 1S -0.28317 -0.18347 0.17250 0.28076 -0.00076 11 12 13 14 15 O V V V V Eigenvalues -- -0.33403 -0.00297 0.06996 0.17643 0.18068 1 1 C 1S 0.00000 -0.00003 0.00003 -0.14716 -0.07791 2 1PX -0.00016 0.00009 0.00006 0.59111 -0.06007 3 1PY -0.00011 0.00005 0.00008 -0.10051 0.42636 4 1PZ 0.40488 -0.41363 -0.57972 0.00012 0.00009 5 2 C 1S 0.00001 0.00000 0.00000 -0.06569 0.13325 6 1PX 0.00038 0.00030 0.00022 0.20206 -0.10620 7 1PY 0.00020 0.00016 0.00011 -0.13880 0.38733 8 1PZ 0.57974 0.57352 0.40485 -0.00016 -0.00010 9 3 C 1S 0.00000 0.00002 0.00003 0.06567 0.13322 10 1PX -0.00018 0.00014 -0.00008 0.20204 0.10616 11 1PY -0.00003 -0.00003 0.00005 0.13882 0.38729 12 1PZ -0.57972 0.57350 -0.40487 -0.00007 -0.00001 13 4 C 1S 0.00009 0.00009 -0.00006 0.14720 -0.07786 14 1PX 0.00013 0.00007 0.00005 0.59107 0.06001 15 1PY 0.00002 0.00003 -0.00003 0.10058 0.42636 16 1PZ -0.40485 -0.41361 0.57974 0.00003 0.00000 17 5 H 1S -0.00012 -0.00006 -0.00009 -0.10786 -0.31174 18 6 H 1S 0.00008 -0.00006 -0.00008 -0.19855 -0.00257 19 7 H 1S 0.00004 0.00002 -0.00003 0.19855 -0.00259 20 8 H 1S -0.00005 -0.00003 0.00003 0.10777 -0.31180 21 9 H 1S 0.00000 -0.00001 0.00001 -0.05816 0.17974 22 10 H 1S -0.00009 0.00006 0.00008 0.05820 0.17973 16 17 18 19 20 V V V V V Eigenvalues -- 0.20612 0.21044 0.21710 0.22307 0.23362 1 1 C 1S 0.49467 -0.30312 0.13557 0.11412 0.19954 2 1PX -0.04997 -0.21172 0.03697 0.07367 0.18979 3 1PY -0.17038 0.05226 0.41856 0.14676 0.09244 4 1PZ 0.00000 -0.00007 0.00010 0.00003 -0.00001 5 2 C 1S -0.22046 0.22216 0.00886 0.35753 -0.17634 6 1PX 0.10994 -0.34542 0.02536 0.06297 -0.30470 7 1PY -0.32241 0.03545 0.23037 -0.23814 -0.20003 8 1PZ 0.00005 0.00021 -0.00013 0.00000 0.00021 9 3 C 1S 0.22019 0.22242 -0.00885 0.35754 -0.17626 10 1PX 0.10955 0.34560 0.02546 -0.06298 0.30451 11 1PY 0.32239 0.03591 -0.23034 -0.23816 -0.20004 12 1PZ 0.00002 -0.00009 -0.00001 0.00001 -0.00009 13 4 C 1S -0.49429 -0.30369 -0.13563 0.11411 0.19963 14 1PX -0.05024 0.21171 0.03703 -0.07368 -0.18973 15 1PY 0.17038 0.05257 -0.41852 0.14673 0.09242 16 1PZ -0.00010 -0.00002 -0.00007 0.00002 0.00006 17 5 H 1S -0.22117 0.27451 -0.43877 -0.20932 -0.26971 18 6 H 1S 0.08239 0.16955 -0.03170 -0.31737 0.39577 19 7 H 1S -0.08256 0.16950 0.03177 -0.31739 0.39555 20 8 H 1S 0.22077 0.27471 0.43879 -0.20930 -0.26974 21 9 H 1S 0.06177 -0.29347 -0.24032 -0.35633 -0.14978 22 10 H 1S -0.06140 -0.29360 0.24028 -0.35632 -0.14979 21 22 V V Eigenvalues -- 0.23595 0.24920 1 1 C 1S 0.10479 0.00098 2 1PX -0.23325 0.06878 3 1PY -0.04198 0.22090 4 1PZ 0.00000 0.00001 5 2 C 1S 0.22416 0.32124 6 1PX 0.38051 -0.15325 7 1PY 0.02663 -0.21292 8 1PZ -0.00020 0.00015 9 3 C 1S -0.22424 -0.32124 10 1PX 0.38062 -0.15326 11 1PY -0.02672 0.21292 12 1PZ -0.00008 0.00006 13 4 C 1S -0.10467 -0.00097 14 1PX -0.23335 0.06878 15 1PY 0.04202 -0.22090 16 1PZ -0.00001 -0.00002 17 5 H 1S 0.05992 -0.16135 18 6 H 1S -0.48258 -0.07784 19 7 H 1S 0.48274 0.07784 20 8 H 1S -0.06007 0.16134 21 9 H 1S -0.02174 0.49231 22 10 H 1S 0.02168 -0.49230 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10699 2 1PX 0.03186 0.99541 3 1PY 0.06159 0.03752 1.04103 4 1PZ -0.00001 -0.00003 -0.00001 0.98566 5 2 C 1S 0.29298 0.23969 -0.42804 -0.00002 1.13506 6 1PX -0.25434 -0.08382 0.32102 0.00041 0.03173 7 1PY 0.42652 0.32911 -0.46142 0.00019 -0.05885 8 1PZ 0.00001 -0.00006 -0.00009 0.94386 0.00001 9 3 C 1S -0.00415 0.00902 0.00953 0.00002 -0.03936 10 1PX -0.01638 0.02163 -0.00815 0.00002 -0.02720 11 1PY 0.00585 0.01615 0.00716 -0.00001 0.02024 12 1PZ 0.00002 -0.00002 0.00000 0.00501 0.00000 13 4 C 1S 0.28910 -0.49264 -0.00594 -0.00003 -0.00415 14 1PX 0.49262 -0.64512 0.00413 -0.00003 -0.00902 15 1PY -0.00592 -0.00416 0.10053 -0.00003 0.00953 16 1PZ 0.00002 -0.00007 -0.00003 0.33000 -0.00001 17 5 H 1S 0.56706 0.40001 0.69500 0.00006 -0.01145 18 6 H 1S -0.01318 -0.00109 0.01303 -0.00003 0.56903 19 7 H 1S 0.04712 -0.06276 -0.00415 -0.00002 0.01451 20 8 H 1S -0.02003 0.02408 0.00173 0.00000 0.04256 21 9 H 1S -0.01828 0.02153 0.00089 0.00000 0.00177 22 10 H 1S 0.00027 -0.00825 0.01866 0.00003 0.56740 6 7 8 9 10 6 1PX 1.10154 7 1PY 0.04462 1.05934 8 1PZ -0.00001 -0.00001 1.01434 9 3 C 1S 0.02720 0.02023 -0.00003 1.13506 10 1PX 0.01114 0.01455 -0.00010 -0.03173 1.10154 11 1PY -0.01455 -0.05139 0.00002 -0.05885 -0.04462 12 1PZ -0.00017 -0.00009 -0.33000 0.00001 0.00000 13 4 C 1S 0.01638 0.00585 0.00000 0.29298 0.25434 14 1PX 0.02163 -0.01615 -0.00002 -0.23968 -0.08381 15 1PY 0.00815 0.00716 0.00001 -0.42805 -0.32102 16 1PZ 0.00002 0.00002 0.00502 0.00003 0.00020 17 5 H 1S 0.00485 -0.02788 0.00003 0.04256 0.03365 18 6 H 1S 0.80486 0.00231 -0.00035 0.01451 0.00965 19 7 H 1S -0.00965 -0.00826 0.00001 0.56903 -0.80486 20 8 H 1S -0.03366 0.05647 -0.00001 -0.01145 -0.00485 21 9 H 1S -0.02141 -0.00285 -0.00002 0.56740 0.40066 22 10 H 1S -0.40067 -0.69298 0.00033 0.00177 0.02141 11 12 13 14 15 11 1PY 1.05935 12 1PZ 0.00003 1.01434 13 4 C 1S 0.42652 -0.00015 1.10699 14 1PX -0.32910 0.00001 -0.03185 0.99541 15 1PY -0.46143 0.00000 0.06159 -0.03752 1.04104 16 1PZ -0.00002 0.94386 -0.00003 0.00000 0.00001 17 5 H 1S 0.05647 0.00001 -0.02003 -0.02407 0.00173 18 6 H 1S -0.00826 0.00001 0.04712 0.06276 -0.00415 19 7 H 1S 0.00231 0.00016 -0.01318 0.00109 0.01302 20 8 H 1S -0.02786 0.00004 0.56705 -0.40005 0.69499 21 9 H 1S -0.69298 -0.00013 0.00027 0.00824 0.01866 22 10 H 1S -0.00285 0.00001 -0.01828 -0.02153 0.00089 16 17 18 19 20 16 1PZ 0.98566 17 5 H 1S 0.00001 0.85642 18 6 H 1S 0.00003 -0.01556 0.85546 19 7 H 1S 0.00001 -0.01272 0.00047 0.85546 20 8 H 1S 0.00011 -0.01312 -0.01272 -0.01556 0.85642 21 9 H 1S -0.00001 0.00858 -0.00003 -0.01437 0.07806 22 10 H 1S -0.00002 0.07806 -0.01437 -0.00003 0.00858 21 22 21 9 H 1S 0.84875 22 10 H 1S 0.07979 0.84875 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10699 2 1PX 0.00000 0.99541 3 1PY 0.00000 0.00000 1.04103 4 1PZ 0.00000 0.00000 0.00000 0.98566 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.13506 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.10154 7 1PY 0.00000 1.05934 8 1PZ 0.00000 0.00000 1.01434 9 3 C 1S 0.00000 0.00000 0.00000 1.13506 10 1PX 0.00000 0.00000 0.00000 0.00000 1.10154 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 1.05935 12 1PZ 0.00000 1.01434 13 4 C 1S 0.00000 0.00000 1.10699 14 1PX 0.00000 0.00000 0.00000 0.99541 15 1PY 0.00000 0.00000 0.00000 0.00000 1.04104 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 0.98566 17 5 H 1S 0.00000 0.85642 18 6 H 1S 0.00000 0.00000 0.85546 19 7 H 1S 0.00000 0.00000 0.00000 0.85546 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.85642 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 21 9 H 1S 0.84875 22 10 H 1S 0.00000 0.84875 Gross orbital populations: 1 1 1 C 1S 1.10699 2 1PX 0.99541 3 1PY 1.04103 4 1PZ 0.98566 5 2 C 1S 1.13506 6 1PX 1.10154 7 1PY 1.05934 8 1PZ 1.01434 9 3 C 1S 1.13506 10 1PX 1.10154 11 1PY 1.05935 12 1PZ 1.01434 13 4 C 1S 1.10699 14 1PX 0.99541 15 1PY 1.04104 16 1PZ 0.98566 17 5 H 1S 0.85642 18 6 H 1S 0.85546 19 7 H 1S 0.85546 20 8 H 1S 0.85642 21 9 H 1S 0.84875 22 10 H 1S 0.84875 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.129089 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.310276 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.310283 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.129094 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856418 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.855462 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.855461 0.000000 0.000000 0.000000 8 H 0.000000 0.856420 0.000000 0.000000 9 H 0.000000 0.000000 0.848749 0.000000 10 H 0.000000 0.000000 0.000000 0.848749 Mulliken charges: 1 1 C -0.129089 2 C -0.310276 3 C -0.310283 4 C -0.129094 5 H 0.143582 6 H 0.144538 7 H 0.144539 8 H 0.143580 9 H 0.151251 10 H 0.151251 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.014494 2 C -0.014487 3 C -0.014493 4 C 0.014486 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1142 Z= 0.0004 Tot= 0.1142 N-N= 7.129862939094D+01 E-N=-1.157439638857D+02 KE=-1.310242749590D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.044980 -1.025176 2 O -0.911243 -0.894749 3 O -0.820514 -0.807988 4 O -0.666854 -0.660723 5 O -0.629369 -0.595227 6 O -0.551284 -0.490985 7 O -0.506188 -0.478790 8 O -0.460712 -0.435370 9 O -0.452244 -0.433883 10 O -0.435819 -0.403487 11 O -0.334030 -0.324835 12 V -0.002967 -0.255493 13 V 0.069956 -0.207065 14 V 0.176428 -0.136986 15 V 0.180679 -0.166808 16 V 0.206124 -0.185589 17 V 0.210436 -0.199260 18 V 0.217097 -0.187919 19 V 0.223070 -0.219192 20 V 0.233615 -0.190236 21 V 0.235953 -0.179377 22 V 0.249200 -0.193964 Total kinetic energy from orbitals=-1.310242749590D+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 0.078991682 -0.046297114 0.000036920 2 6 -0.062815737 -0.014795400 0.000009263 3 6 -0.044205890 -0.046983461 0.000048041 4 6 -0.000604507 0.091549308 -0.000117437 5 1 0.002467720 0.004602007 0.000017644 6 1 0.005351514 0.000721524 -0.000018926 7 1 0.003301187 0.004275180 0.000003759 8 1 0.005213948 -0.000173861 0.000010970 9 1 0.003856790 0.007524958 -0.000008235 10 1 0.008443292 -0.000423141 0.000018000 ------------------------------------------------------------------- Cartesian Forces: Max 0.091549308 RMS 0.029067096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.064883065 RMS 0.018964761 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 --- 0.02153 0.02153 0.02153 0.02153 0.02155 Eigenvalues --- 0.02155 0.02157 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.33725 0.33726 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.46432 0.46436 0.46488 RFO step: Lambda=-2.98355656D-02 EMin= 2.15277965D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.19063941 RMS(Int)= 0.00817289 Iteration 2 RMS(Cart)= 0.01098652 RMS(Int)= 0.00001874 Iteration 3 RMS(Cart)= 0.00002373 RMS(Int)= 0.00000004 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63647 -0.04902 0.00000 -0.09920 -0.09920 2.53727 R2 2.63584 0.06488 0.00000 0.13115 0.13115 2.76700 R3 2.07796 -0.00522 0.00000 -0.01422 -0.01422 2.06374 R4 2.02201 0.00205 0.00000 0.00510 0.00510 2.02711 R5 2.02201 0.00386 0.00000 0.00959 0.00959 2.03159 R6 2.63643 -0.04899 0.00000 -0.09914 -0.09914 2.53729 R7 2.02201 0.00205 0.00000 0.00510 0.00510 2.02711 R8 2.02201 0.00386 0.00000 0.00959 0.00959 2.03160 R9 2.07795 -0.00521 0.00000 -0.01420 -0.01420 2.06375 A1 2.09437 0.02900 0.00000 0.11609 0.11609 2.21045 A2 2.09435 -0.01433 0.00000 -0.05715 -0.05715 2.03720 A3 2.09447 -0.01467 0.00000 -0.05894 -0.05894 2.03553 A4 2.09440 0.00166 0.00000 0.00876 0.00876 2.10315 A5 2.09440 0.00678 0.00000 0.03569 0.03569 2.13008 A6 2.09440 -0.00844 0.00000 -0.04445 -0.04445 2.04995 A7 2.09440 0.00166 0.00000 0.00876 0.00876 2.10316 A8 2.09440 0.00678 0.00000 0.03570 0.03570 2.13009 A9 2.09440 -0.00844 0.00000 -0.04446 -0.04446 2.04994 A10 2.09440 0.02900 0.00000 0.11607 0.11607 2.21047 A11 2.09453 -0.01468 0.00000 -0.05898 -0.05898 2.03555 A12 2.09426 -0.01432 0.00000 -0.05709 -0.05709 2.03717 D1 3.14078 0.00001 0.00000 0.00028 0.00028 3.14106 D2 -0.00082 0.00001 0.00000 0.00027 0.00027 -0.00054 D3 -0.00091 0.00002 0.00000 0.00033 0.00033 -0.00058 D4 3.14068 0.00002 0.00000 0.00032 0.00032 3.14101 D5 0.00026 -0.00001 0.00000 -0.00013 -0.00013 0.00013 D6 3.14140 0.00001 0.00000 0.00017 0.00017 3.14157 D7 -3.14124 -0.00001 0.00000 -0.00018 -0.00018 -3.14142 D8 -0.00010 0.00001 0.00000 0.00012 0.00012 0.00002 D9 3.14116 0.00001 0.00000 0.00027 0.00027 3.14143 D10 0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00002 D11 -0.00044 0.00001 0.00000 0.00018 0.00018 -0.00025 D12 -3.14158 -0.00001 0.00000 -0.00012 -0.00012 3.14149 Item Value Threshold Converged? Maximum Force 0.064883 0.000450 NO RMS Force 0.018965 0.000300 NO Maximum Displacement 0.496604 0.001800 NO RMS Displacement 0.185527 0.001200 NO Predicted change in Energy=-1.617968D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.451474 -0.185586 -0.000014 2 6 0 -0.117845 -0.341095 0.000105 3 6 0 -1.651377 2.315195 -0.001806 4 6 0 -2.183561 1.082492 -0.000861 5 1 0 -2.052231 -1.097586 0.000538 6 1 0 0.315909 -1.322185 0.001253 7 1 0 -2.284121 3.181406 -0.002523 8 1 0 -3.273760 1.018292 -0.000852 9 1 0 -0.588656 2.477707 -0.001797 10 1 0 0.554275 0.497973 -0.000935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342665 0.000000 3 C 2.508759 3.067181 0.000000 4 C 1.464231 2.508741 1.342676 0.000000 5 H 1.092086 2.077048 3.436243 2.184030 0.000000 6 H 2.101310 1.072699 4.135307 3.468404 2.378767 7 H 3.468421 4.135307 1.072700 2.101322 4.285271 8 H 2.184044 3.436238 2.077038 1.092088 2.443169 9 H 2.799569 2.857850 1.075075 2.119044 3.863260 10 H 2.119029 1.075073 2.857831 2.799537 3.056090 6 7 8 9 10 6 H 0.000000 7 H 5.200240 0.000000 8 H 4.285273 2.378750 0.000000 9 H 3.906076 1.835700 3.056088 0.000000 10 H 1.835702 3.906060 3.863235 2.285965 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.732124 0.568547 0.000032 2 6 0 1.533586 -0.508675 0.000006 3 6 0 -1.533595 -0.508668 -0.000011 4 6 0 -0.732108 0.568549 -0.000041 5 1 0 1.221584 1.544806 0.000161 6 1 0 2.600116 -0.393798 -0.000428 7 1 0 -2.600125 -0.393775 0.000079 8 1 0 -1.221585 1.544801 0.000015 9 1 0 -1.142998 -1.510277 -0.000156 10 1 0 1.142967 -1.510273 0.000418 --------------------------------------------------------------------- Rotational constants (GHZ): 21.3431508 5.7054913 4.5020065 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 70.6267999964 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 1\butadienewithmo_cyy113_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000004 -0.000003 0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.485682118794E-01 A.U. after 12 cycles NFock= 11 Conv=0.16D-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 0.006668356 -0.002197106 0.000005155 2 6 -0.013651608 0.007093043 -0.000007144 3 6 -0.000685786 -0.015380289 0.000020863 4 6 0.001434049 0.006889660 -0.000029747 5 1 -0.006373035 0.001452995 0.000012511 6 1 0.006084386 -0.001331853 -0.000011367 7 1 0.001889028 0.005933344 -0.000002213 8 1 -0.001927722 -0.006247999 0.000006225 9 1 0.001723787 0.004589756 -0.000008298 10 1 0.004838545 -0.000801553 0.000014013 ------------------------------------------------------------------- Cartesian Forces: Max 0.015380289 RMS 0.005110968 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008613351 RMS 0.003644198 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= -1.36D-02 DEPred=-1.62D-02 R= 8.42D-01 TightC=F SS= 1.41D+00 RLast= 2.91D-01 DXNew= 5.0454D-01 8.7253D-01 Trust test= 8.42D-01 RLast= 2.91D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02153 0.02153 0.02153 0.02153 0.02155 Eigenvalues --- 0.02155 0.02157 0.14649 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16160 0.22000 0.25527 Eigenvalues --- 0.33726 0.33879 0.36818 0.37230 0.37230 Eigenvalues --- 0.37239 0.45165 0.46434 0.50185 RFO step: Lambda=-2.09727994D-03 EMin= 2.15277915D-02 Quartic linear search produced a step of -0.02924. Iteration 1 RMS(Cart)= 0.02738067 RMS(Int)= 0.00042605 Iteration 2 RMS(Cart)= 0.00041852 RMS(Int)= 0.00000099 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000098 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53727 -0.00328 0.00290 -0.01649 -0.01359 2.52368 R2 2.76700 -0.00487 -0.00384 0.00265 -0.00118 2.76581 R3 2.06374 0.00229 0.00042 0.00518 0.00560 2.06934 R4 2.02711 0.00368 -0.00015 0.01003 0.00988 2.03698 R5 2.03159 0.00240 -0.00028 0.00715 0.00687 2.03846 R6 2.53729 -0.00330 0.00290 -0.01651 -0.01361 2.52368 R7 2.02711 0.00368 -0.00015 0.01002 0.00987 2.03698 R8 2.03160 0.00240 -0.00028 0.00714 0.00686 2.03846 R9 2.06375 0.00229 0.00042 0.00518 0.00560 2.06935 A1 2.21045 -0.00459 -0.00339 -0.00904 -0.01244 2.19801 A2 2.03720 0.00861 0.00167 0.04242 0.04409 2.08129 A3 2.03553 -0.00402 0.00172 -0.03337 -0.03165 2.00388 A4 2.10315 0.00390 -0.00026 0.02413 0.02388 2.12703 A5 2.13008 0.00240 -0.00104 0.01766 0.01662 2.14670 A6 2.04995 -0.00629 0.00130 -0.04180 -0.04050 2.00945 A7 2.10316 0.00390 -0.00026 0.02413 0.02387 2.12703 A8 2.13009 0.00240 -0.00104 0.01766 0.01662 2.14671 A9 2.04994 -0.00629 0.00130 -0.04179 -0.04049 2.00945 A10 2.21047 -0.00459 -0.00339 -0.00906 -0.01245 2.19802 A11 2.03555 -0.00402 0.00172 -0.03339 -0.03166 2.00389 A12 2.03717 0.00861 0.00167 0.04244 0.04411 2.08128 D1 3.14106 0.00001 -0.00001 0.00044 0.00044 3.14149 D2 -0.00054 0.00001 -0.00001 0.00046 0.00045 -0.00009 D3 -0.00058 0.00001 -0.00001 0.00049 0.00048 -0.00009 D4 3.14101 0.00001 -0.00001 0.00051 0.00050 3.14151 D5 0.00013 0.00000 0.00000 -0.00009 -0.00008 0.00005 D6 3.14157 0.00000 0.00000 0.00013 0.00012 -3.14149 D7 -3.14142 0.00000 0.00001 -0.00014 -0.00013 -3.14155 D8 0.00002 0.00000 0.00000 0.00008 0.00007 0.00009 D9 3.14143 0.00000 -0.00001 0.00019 0.00018 -3.14158 D10 -0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00004 D11 -0.00025 0.00001 -0.00001 0.00028 0.00028 0.00003 D12 3.14149 0.00000 0.00000 0.00007 0.00008 3.14156 Item Value Threshold Converged? Maximum Force 0.008613 0.000450 NO RMS Force 0.003644 0.000300 NO Maximum Displacement 0.073335 0.001800 NO RMS Displacement 0.027455 0.001200 NO Predicted change in Energy=-1.080995D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.458205 -0.189102 -0.000004 2 6 0 -0.129897 -0.327264 0.000128 3 6 0 -1.645430 2.297839 -0.001838 4 6 0 -2.189980 1.078433 -0.000929 5 1 0 -2.089228 -1.084057 0.000626 6 1 0 0.341479 -1.296660 0.000924 7 1 0 -2.249227 3.190784 -0.002473 8 1 0 -3.280551 0.979485 -0.000786 9 1 0 -0.579809 2.465341 -0.002002 10 1 0 0.548007 0.511814 -0.000537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335474 0.000000 3 C 2.493978 3.031173 0.000000 4 C 1.463605 2.493979 1.335472 0.000000 5 H 1.095050 2.100407 3.410891 2.164836 0.000000 6 H 2.113185 1.077926 4.107096 3.471219 2.439987 7 H 3.471217 4.107095 1.077925 2.113182 4.277835 8 H 2.164841 3.410896 2.100399 1.095050 2.382741 9 H 2.796006 2.828616 1.078706 2.125127 3.857016 10 H 2.125129 1.078706 2.828614 2.796003 3.082501 6 7 8 9 10 6 H 0.000000 7 H 5.181595 0.000000 8 H 4.277843 2.439975 0.000000 9 H 3.873168 1.820227 3.082496 0.000000 10 H 1.820229 3.873165 3.857017 2.255713 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.731803 0.572433 0.000019 2 6 0 1.515587 -0.508850 -0.000009 3 6 0 -1.515586 -0.508851 0.000000 4 6 0 -0.731803 0.572430 -0.000001 5 1 0 1.191366 1.566382 0.000054 6 1 0 2.590798 -0.432399 -0.000083 7 1 0 -2.590796 -0.432398 -0.000030 8 1 0 -1.191376 1.566376 -0.000071 9 1 0 -1.127856 -1.515465 0.000042 10 1 0 1.127856 -1.515464 0.000032 --------------------------------------------------------------------- Rotational constants (GHZ): 21.0403514 5.8132716 4.5548147 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 70.7172873023 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 1\butadienewithmo_cyy113_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.471678875779E-01 A.U. after 10 cycles NFock= 9 Conv=0.72D-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 -0.000294488 -0.002941661 0.000001166 2 6 -0.002331509 0.001833457 -0.000001135 3 6 0.000423963 -0.002932800 0.000000664 4 6 -0.002696668 0.001213621 0.000001548 5 1 -0.001607201 0.000521544 0.000001405 6 1 0.002756313 -0.000095207 -0.000002153 7 1 0.001295673 0.002435017 -0.000001515 8 1 -0.000351790 -0.001653670 -0.000000481 9 1 0.000592682 0.002213418 -0.000001868 10 1 0.002213025 -0.000593718 0.000002369 ------------------------------------------------------------------- Cartesian Forces: Max 0.002941661 RMS 0.001488757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003078121 RMS 0.001449072 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= -1.40D-03 DEPred=-1.08D-03 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 1.09D-01 DXNew= 8.4853D-01 3.2726D-01 Trust test= 1.30D+00 RLast= 1.09D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02153 0.02153 0.02153 0.02153 0.02155 Eigenvalues --- 0.02155 0.02157 0.09673 0.16000 0.16000 Eigenvalues --- 0.16000 0.16023 0.16572 0.22000 0.24106 Eigenvalues --- 0.33726 0.33780 0.36465 0.37230 0.37230 Eigenvalues --- 0.37236 0.46434 0.48837 0.51983 RFO step: Lambda=-2.10411886D-04 EMin= 2.15277956D-02 Quartic linear search produced a step of 0.45921. Iteration 1 RMS(Cart)= 0.01649557 RMS(Int)= 0.00019276 Iteration 2 RMS(Cart)= 0.00020737 RMS(Int)= 0.00000030 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52368 0.00251 -0.00624 0.00932 0.00309 2.52677 R2 2.76581 0.00147 -0.00054 0.00992 0.00937 2.77519 R3 2.06934 0.00050 0.00257 -0.00054 0.00203 2.07138 R4 2.03698 0.00129 0.00454 0.00141 0.00595 2.04293 R5 2.03846 0.00093 0.00315 0.00133 0.00448 2.04294 R6 2.52368 0.00251 -0.00625 0.00935 0.00310 2.52677 R7 2.03698 0.00129 0.00453 0.00141 0.00595 2.04293 R8 2.03846 0.00093 0.00315 0.00133 0.00448 2.04294 R9 2.06935 0.00050 0.00257 -0.00054 0.00203 2.07138 A1 2.19801 -0.00172 -0.00571 -0.00224 -0.00795 2.19006 A2 2.08129 0.00253 0.02025 0.00157 0.02181 2.10310 A3 2.00388 -0.00081 -0.01453 0.00067 -0.01386 1.99002 A4 2.12703 0.00189 0.01096 0.00811 0.01907 2.14611 A5 2.14670 0.00119 0.00763 0.00564 0.01327 2.15997 A6 2.00945 -0.00308 -0.01860 -0.01375 -0.03234 1.97711 A7 2.12703 0.00189 0.01096 0.00811 0.01908 2.14611 A8 2.14671 0.00119 0.00763 0.00564 0.01327 2.15997 A9 2.00945 -0.00308 -0.01859 -0.01375 -0.03234 1.97710 A10 2.19802 -0.00172 -0.00572 -0.00224 -0.00795 2.19006 A11 2.00389 -0.00081 -0.01454 0.00067 -0.01387 1.99002 A12 2.08128 0.00253 0.02026 0.00157 0.02183 2.10310 D1 3.14149 0.00000 0.00020 -0.00004 0.00016 -3.14153 D2 -0.00009 0.00000 0.00021 -0.00007 0.00013 0.00004 D3 -0.00009 0.00000 0.00022 -0.00007 0.00016 0.00006 D4 3.14151 0.00000 0.00023 -0.00010 0.00013 -3.14155 D5 0.00005 0.00000 -0.00004 0.00007 0.00003 0.00008 D6 -3.14149 0.00000 0.00006 -0.00009 -0.00004 -3.14153 D7 -3.14155 0.00000 -0.00006 0.00010 0.00004 -3.14152 D8 0.00009 0.00000 0.00003 -0.00006 -0.00003 0.00006 D9 -3.14158 0.00000 0.00008 -0.00009 -0.00001 -3.14159 D10 -0.00004 0.00000 -0.00001 0.00007 0.00006 0.00002 D11 0.00003 0.00000 0.00013 -0.00015 -0.00002 0.00001 D12 3.14156 0.00000 0.00003 0.00002 0.00006 -3.14157 Item Value Threshold Converged? Maximum Force 0.003078 0.000450 NO RMS Force 0.001449 0.000300 NO Maximum Displacement 0.044167 0.001800 NO RMS Displacement 0.016517 0.001200 NO Predicted change in Energy=-2.591987D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.465373 -0.196102 0.000024 2 6 0 -0.134383 -0.323855 0.000141 3 6 0 -1.644719 2.292255 -0.001851 4 6 0 -2.199629 1.075728 -0.000902 5 1 0 -2.109370 -1.083097 0.000650 6 1 0 0.364468 -1.282950 0.000783 7 1 0 -2.225855 3.203846 -0.002507 8 1 0 -3.289792 0.961547 -0.000777 9 1 0 -0.577662 2.465800 -0.002046 10 1 0 0.549474 0.513442 -0.000408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337107 0.000000 3 C 2.494813 3.020786 0.000000 4 C 1.468565 2.494809 1.337111 0.000000 5 H 1.096126 2.115897 3.407185 2.160711 0.000000 6 H 2.128276 1.081072 4.101089 3.483957 2.481898 7 H 3.483961 4.101089 1.081072 2.128280 4.288526 8 H 2.160708 3.407179 2.115905 1.096127 2.360925 9 H 2.806022 2.824655 1.081077 2.136136 3.865334 10 H 2.136132 1.081077 2.824652 2.806017 3.101353 6 7 8 9 10 6 H 0.000000 7 H 5.180842 0.000000 8 H 4.288518 2.481908 0.000000 9 H 3.865326 1.805894 3.101359 0.000000 10 H 1.805894 3.865323 3.865328 2.254360 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.734284 0.578176 0.000011 2 6 0 1.510392 -0.510636 -0.000014 3 6 0 -1.510395 -0.510634 0.000014 4 6 0 -0.734281 0.578179 -0.000017 5 1 0 1.180468 1.579382 0.000056 6 1 0 2.590419 -0.463131 0.000064 7 1 0 -2.590423 -0.463126 -0.000014 8 1 0 -1.180457 1.579389 -0.000052 9 1 0 -1.127184 -1.521513 0.000074 10 1 0 1.127176 -1.521513 -0.000098 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7161233 5.8367070 4.5537120 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 70.6499061433 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 1\butadienewithmo_cyy113_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.469347314845E-01 A.U. after 10 cycles NFock= 9 Conv=0.45D-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 0.001730969 -0.000258226 0.000000165 2 6 -0.002546161 0.000251177 -0.000001358 3 6 -0.001058042 -0.002335203 0.000001568 4 6 0.000643424 0.001632416 -0.000000842 5 1 0.000866200 0.000357676 -0.000001304 6 1 -0.000166573 0.000464400 0.000001399 7 1 0.000318835 -0.000376993 -0.000000023 8 1 0.000743461 0.000572139 0.000000309 9 1 -0.000340023 -0.000026034 0.000000595 10 1 -0.000192088 -0.000281352 -0.000000510 ------------------------------------------------------------------- Cartesian Forces: Max 0.002546161 RMS 0.000851239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002939181 RMS 0.000815165 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= -2.33D-04 DEPred=-2.59D-04 R= 9.00D-01 TightC=F SS= 1.41D+00 RLast= 6.97D-02 DXNew= 8.4853D-01 2.0917D-01 Trust test= 9.00D-01 RLast= 6.97D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02153 0.02153 0.02153 0.02153 0.02155 Eigenvalues --- 0.02155 0.02157 0.08668 0.16000 0.16000 Eigenvalues --- 0.16000 0.16025 0.17059 0.22000 0.23825 Eigenvalues --- 0.33726 0.34221 0.36759 0.37230 0.37230 Eigenvalues --- 0.37239 0.46434 0.50757 0.55808 RFO step: Lambda=-4.45327130D-05 EMin= 2.15277972D-02 Quartic linear search produced a step of -0.08887. Iteration 1 RMS(Cart)= 0.00589889 RMS(Int)= 0.00000889 Iteration 2 RMS(Cart)= 0.00001033 RMS(Int)= 0.00000001 Iteration 3 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 2.52677 -0.00293 -0.00027 -0.00548 -0.00575 2.52101 R2 2.77519 -0.00062 -0.00083 0.00047 -0.00036 2.77482 R3 2.07138 -0.00080 -0.00018 -0.00191 -0.00209 2.06929 R4 2.04293 -0.00049 -0.00053 -0.00025 -0.00078 2.04215 R5 2.04294 -0.00034 -0.00040 -0.00011 -0.00051 2.04243 R6 2.52677 -0.00294 -0.00028 -0.00549 -0.00577 2.52101 R7 2.04293 -0.00049 -0.00053 -0.00025 -0.00078 2.04215 R8 2.04294 -0.00034 -0.00040 -0.00011 -0.00051 2.04243 R9 2.07138 -0.00080 -0.00018 -0.00191 -0.00209 2.06929 A1 2.19006 -0.00065 0.00071 -0.00405 -0.00334 2.18673 A2 2.10310 -0.00018 -0.00194 0.00194 0.00000 2.10310 A3 1.99002 0.00083 0.00123 0.00210 0.00334 1.99336 A4 2.14611 0.00007 -0.00170 0.00356 0.00187 2.14797 A5 2.15997 -0.00001 -0.00118 0.00215 0.00097 2.16095 A6 1.97711 -0.00007 0.00287 -0.00572 -0.00284 1.97426 A7 2.14611 0.00007 -0.00170 0.00356 0.00187 2.14797 A8 2.15997 -0.00001 -0.00118 0.00215 0.00097 2.16095 A9 1.97710 -0.00006 0.00287 -0.00571 -0.00284 1.97427 A10 2.19006 -0.00065 0.00071 -0.00405 -0.00334 2.18672 A11 1.99002 0.00083 0.00123 0.00211 0.00334 1.99336 A12 2.10310 -0.00018 -0.00194 0.00194 0.00000 2.10310 D1 -3.14153 0.00000 -0.00001 -0.00005 -0.00006 -3.14159 D2 0.00004 0.00000 -0.00001 -0.00001 -0.00002 0.00002 D3 0.00006 0.00000 -0.00001 -0.00004 -0.00005 0.00001 D4 -3.14155 0.00000 -0.00001 -0.00001 -0.00002 -3.14156 D5 0.00008 0.00000 0.00000 0.00001 0.00001 0.00008 D6 -3.14153 0.00000 0.00000 0.00000 0.00001 -3.14152 D7 -3.14152 0.00000 0.00000 0.00000 0.00000 -3.14151 D8 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D9 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D10 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00001 D11 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D12 -3.14157 0.00000 0.00000 -0.00002 -0.00002 -3.14159 Item Value Threshold Converged? Maximum Force 0.002939 0.000450 NO RMS Force 0.000815 0.000300 NO Maximum Displacement 0.015138 0.001800 NO RMS Displacement 0.005898 0.001200 NO Predicted change in Energy=-2.452513D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.466682 -0.196745 0.000015 2 6 0 -0.138305 -0.319772 0.000126 3 6 0 -1.643146 2.286813 -0.001845 4 6 0 -2.200841 1.074918 -0.000902 5 1 0 -2.107070 -1.084987 0.000642 6 1 0 0.365341 -1.275891 0.000813 7 1 0 -2.219308 3.201067 -0.002505 8 1 0 -3.290280 0.964491 -0.000772 9 1 0 -0.575949 2.457789 -0.002026 10 1 0 0.543400 0.518931 -0.000439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334062 0.000000 3 C 2.489821 3.009791 0.000000 4 C 1.468372 2.489823 1.334060 0.000000 5 H 1.095021 2.112248 3.403567 2.161940 0.000000 6 H 2.126232 1.080659 4.089852 3.480172 2.479770 7 H 3.480170 4.089852 1.080658 2.126230 4.287525 8 H 2.161939 3.403569 2.112247 1.095021 2.366505 9 H 2.799993 2.811829 1.080807 2.133685 3.859482 10 H 2.133687 1.080807 2.811831 2.799996 3.097990 6 7 8 9 10 6 H 0.000000 7 H 5.169485 0.000000 8 H 4.287526 2.479770 0.000000 9 H 3.850507 1.803633 3.097989 0.000000 10 H 1.803633 3.850508 3.859485 2.238775 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.734185 0.578696 0.000016 2 6 0 1.504896 -0.510215 -0.000010 3 6 0 -1.504895 -0.510215 0.000013 4 6 0 -0.734187 0.578695 -0.000018 5 1 0 1.183252 1.577400 0.000059 6 1 0 2.584743 -0.468347 0.000018 7 1 0 -2.584742 -0.468350 -0.000010 8 1 0 -1.183254 1.577399 -0.000060 9 1 0 -1.119386 -1.519932 0.000061 10 1 0 1.119389 -1.519932 -0.000077 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7235716 5.8694126 4.5739580 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 70.7148851880 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 1\butadienewithmo_cyy113_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.469187704935E-01 A.U. after 9 cycles NFock= 8 Conv=0.84D-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 -0.001614070 -0.000109559 0.000000413 2 6 0.001561686 -0.000333841 0.000001588 3 6 0.000492540 0.001521328 -0.000000698 4 6 -0.000902646 -0.001345292 0.000000263 5 1 0.000231547 0.000019880 -0.000000598 6 1 -0.000033653 0.000086297 -0.000000245 7 1 0.000057910 -0.000072083 -0.000000058 8 1 0.000132857 0.000190608 0.000000244 9 1 0.000023020 0.000045645 -0.000000129 10 1 0.000050809 -0.000002982 -0.000000780 ------------------------------------------------------------------- Cartesian Forces: Max 0.001614070 RMS 0.000591030 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001597733 RMS 0.000407660 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= -1.60D-05 DEPred=-2.45D-05 R= 6.51D-01 TightC=F SS= 1.41D+00 RLast= 1.21D-02 DXNew= 8.4853D-01 3.6319D-02 Trust test= 6.51D-01 RLast= 1.21D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.02153 0.02153 0.02153 0.02153 0.02155 Eigenvalues --- 0.02155 0.02157 0.09271 0.15830 0.16000 Eigenvalues --- 0.16000 0.16000 0.16056 0.22000 0.23338 Eigenvalues --- 0.33492 0.33726 0.36612 0.37230 0.37230 Eigenvalues --- 0.37237 0.46434 0.50867 0.81381 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-6.41992564D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.73940 0.26060 Iteration 1 RMS(Cart)= 0.00097745 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52101 0.00160 0.00150 0.00063 0.00213 2.52314 R2 2.77482 0.00039 0.00009 -0.00010 0.00000 2.77482 R3 2.06929 -0.00015 0.00054 -0.00098 -0.00044 2.06886 R4 2.04215 -0.00009 0.00020 -0.00059 -0.00039 2.04176 R5 2.04243 0.00003 0.00013 -0.00025 -0.00012 2.04231 R6 2.52101 0.00160 0.00150 0.00063 0.00213 2.52314 R7 2.04215 -0.00009 0.00020 -0.00059 -0.00039 2.04176 R8 2.04243 0.00003 0.00013 -0.00025 -0.00011 2.04231 R9 2.06929 -0.00015 0.00054 -0.00098 -0.00043 2.06886 A1 2.18673 0.00010 0.00087 -0.00062 0.00025 2.18698 A2 2.10310 -0.00023 0.00000 -0.00147 -0.00147 2.10163 A3 1.99336 0.00013 -0.00087 0.00209 0.00122 1.99458 A4 2.14797 -0.00001 -0.00049 -0.00009 -0.00058 2.14740 A5 2.16095 0.00005 -0.00025 0.00007 -0.00018 2.16076 A6 1.97426 -0.00004 0.00074 0.00002 0.00076 1.97502 A7 2.14797 -0.00001 -0.00049 -0.00009 -0.00058 2.14740 A8 2.16095 0.00005 -0.00025 0.00007 -0.00018 2.16076 A9 1.97427 -0.00004 0.00074 0.00002 0.00076 1.97503 A10 2.18672 0.00010 0.00087 -0.00062 0.00025 2.18698 A11 1.99336 0.00013 -0.00087 0.00209 0.00122 1.99458 A12 2.10310 -0.00023 0.00000 -0.00147 -0.00147 2.10163 D1 -3.14159 0.00000 0.00002 -0.00001 0.00000 -3.14159 D2 0.00002 0.00000 0.00001 -0.00003 -0.00002 0.00000 D3 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 D4 -3.14156 0.00000 0.00000 -0.00003 -0.00002 -3.14159 D5 0.00008 0.00000 0.00000 -0.00001 -0.00001 0.00008 D6 -3.14152 0.00000 0.00000 0.00001 0.00001 -3.14151 D7 -3.14151 0.00000 0.00000 0.00000 0.00000 -3.14152 D8 0.00006 0.00000 0.00000 0.00001 0.00001 0.00008 D9 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D11 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 D12 -3.14159 0.00000 0.00001 -0.00001 -0.00001 -3.14159 Item Value Threshold Converged? Maximum Force 0.001598 0.000450 NO RMS Force 0.000408 0.000300 NO Maximum Displacement 0.002169 0.001800 NO RMS Displacement 0.000977 0.001200 YES Predicted change in Energy=-3.996202D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.467031 -0.196947 0.000017 2 6 0 -0.137564 -0.320413 0.000133 3 6 0 -1.643330 2.287776 -0.001844 4 6 0 -2.201190 1.074715 -0.000906 5 1 0 -2.106203 -1.085781 0.000639 6 1 0 0.365193 -1.276767 0.000819 7 1 0 -2.220140 3.201378 -0.002504 8 1 0 -3.290534 0.965639 -0.000772 9 1 0 -0.576204 2.458817 -0.002024 10 1 0 0.544160 0.518196 -0.000450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335188 0.000000 3 C 2.490971 3.011642 0.000000 4 C 1.468372 2.490971 1.335188 0.000000 5 H 1.094791 2.112186 3.405165 2.162584 0.000000 6 H 2.126748 1.080452 4.091472 3.480775 2.478765 7 H 3.480774 4.091472 1.080452 2.126747 4.288674 8 H 2.162584 3.405165 2.112186 1.094791 2.368747 9 H 2.801189 2.813633 1.080746 2.134553 3.860710 10 H 2.134554 1.080746 2.813633 2.801190 3.097930 6 7 8 9 10 6 H 0.000000 7 H 5.170854 0.000000 8 H 4.288674 2.478765 0.000000 9 H 3.852379 1.803863 3.097930 0.000000 10 H 1.803863 3.852379 3.860710 2.240810 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.734186 0.579071 0.000015 2 6 0 1.505821 -0.510564 -0.000012 3 6 0 -1.505821 -0.510564 0.000012 4 6 0 -0.734186 0.579071 -0.000015 5 1 0 1.184373 1.577018 0.000061 6 1 0 2.585427 -0.467810 0.000017 7 1 0 -2.585427 -0.467811 -0.000012 8 1 0 -1.184374 1.577018 -0.000063 9 1 0 -1.120404 -1.520251 0.000060 10 1 0 1.120405 -1.520251 -0.000061 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7087033 5.8636952 4.5697615 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 70.7007299093 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 1\butadienewithmo_cyy113_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.469143546336E-01 A.U. after 9 cycles NFock= 8 Conv=0.19D-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 -0.000201657 -0.000036407 -0.000000093 2 6 0.000095746 -0.000042907 -0.000000364 3 6 0.000010906 0.000104890 -0.000000206 4 6 -0.000132534 -0.000157035 0.000000589 5 1 0.000101560 0.000034105 -0.000000125 6 1 -0.000002471 0.000050633 0.000000236 7 1 0.000042614 -0.000027408 -0.000000009 8 1 0.000080282 0.000070915 -0.000000105 9 1 -0.000011548 0.000026483 -0.000000032 10 1 0.000017102 -0.000023269 0.000000109 ------------------------------------------------------------------- Cartesian Forces: Max 0.000201657 RMS 0.000067356 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000111991 RMS 0.000045075 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= -4.42D-06 DEPred=-4.00D-06 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 4.37D-03 DXNew= 8.4853D-01 1.3106D-02 Trust test= 1.11D+00 RLast= 4.37D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.02153 0.02153 0.02153 0.02153 0.02155 Eigenvalues --- 0.02155 0.02157 0.09417 0.13379 0.16000 Eigenvalues --- 0.16000 0.16000 0.16031 0.22000 0.23431 Eigenvalues --- 0.32356 0.33726 0.36337 0.37227 0.37230 Eigenvalues --- 0.37230 0.46434 0.52404 0.79206 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-1.36069571D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.33083 -0.24297 -0.08786 Iteration 1 RMS(Cart)= 0.00041184 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52314 0.00011 0.00020 0.00001 0.00020 2.52334 R2 2.77482 0.00002 -0.00003 0.00000 -0.00003 2.77479 R3 2.06886 -0.00009 -0.00033 -0.00005 -0.00037 2.06848 R4 2.04176 -0.00005 -0.00020 0.00002 -0.00018 2.04158 R5 2.04231 -0.00001 -0.00008 0.00004 -0.00004 2.04227 R6 2.52314 0.00011 0.00020 0.00001 0.00021 2.52334 R7 2.04176 -0.00005 -0.00020 0.00002 -0.00018 2.04158 R8 2.04231 -0.00001 -0.00008 0.00004 -0.00004 2.04227 R9 2.06886 -0.00009 -0.00033 -0.00004 -0.00037 2.06848 A1 2.18698 -0.00003 -0.00021 -0.00003 -0.00024 2.18673 A2 2.10163 -0.00005 -0.00049 0.00006 -0.00043 2.10120 A3 1.99458 0.00008 0.00070 -0.00002 0.00067 1.99525 A4 2.14740 0.00001 -0.00003 0.00013 0.00010 2.14750 A5 2.16076 0.00002 0.00002 0.00017 0.00019 2.16096 A6 1.97502 -0.00003 0.00000 -0.00029 -0.00029 1.97473 A7 2.14740 0.00001 -0.00003 0.00013 0.00010 2.14750 A8 2.16076 0.00002 0.00002 0.00017 0.00019 2.16096 A9 1.97503 -0.00003 0.00000 -0.00029 -0.00029 1.97473 A10 2.18698 -0.00003 -0.00021 -0.00003 -0.00024 2.18673 A11 1.99458 0.00008 0.00070 -0.00002 0.00067 1.99525 A12 2.10163 -0.00005 -0.00049 0.00006 -0.00043 2.10120 D1 -3.14159 0.00000 0.00000 -0.00001 -0.00002 3.14158 D2 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 D3 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D4 -3.14159 0.00000 -0.00001 0.00002 0.00001 -3.14158 D5 0.00008 0.00000 0.00000 0.00001 0.00001 0.00009 D6 -3.14151 0.00000 0.00000 0.00000 0.00000 -3.14151 D7 -3.14152 0.00000 0.00000 0.00001 0.00001 -3.14151 D8 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D9 -3.14159 0.00000 0.00000 -0.00001 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -3.14159 0.00000 0.00000 0.00001 0.00000 -3.14159 Item Value Threshold Converged? Maximum Force 0.000112 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.001099 0.001800 YES RMS Displacement 0.000412 0.001200 YES Predicted change in Energy=-1.537464D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3352 -DE/DX = 0.0001 ! ! R2 R(1,4) 1.4684 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0948 -DE/DX = -0.0001 ! ! R4 R(2,6) 1.0805 -DE/DX = 0.0 ! ! R5 R(2,10) 1.0807 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3352 -DE/DX = 0.0001 ! ! R7 R(3,7) 1.0805 -DE/DX = 0.0 ! ! R8 R(3,9) 1.0807 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0948 -DE/DX = -0.0001 ! ! A1 A(2,1,4) 125.3046 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.4146 -DE/DX = -0.0001 ! ! A3 A(4,1,5) 114.2808 -DE/DX = 0.0001 ! ! A4 A(1,2,6) 123.0368 -DE/DX = 0.0 ! ! A5 A(1,2,10) 123.8027 -DE/DX = 0.0 ! ! A6 A(6,2,10) 113.1606 -DE/DX = 0.0 ! ! A7 A(4,3,7) 123.0367 -DE/DX = 0.0 ! ! A8 A(4,3,9) 123.8027 -DE/DX = 0.0 ! ! A9 A(7,3,9) 113.1606 -DE/DX = 0.0 ! ! A10 A(1,4,3) 125.3046 -DE/DX = 0.0 ! ! A11 A(1,4,8) 114.2808 -DE/DX = 0.0001 ! ! A12 A(3,4,8) 120.4147 -DE/DX = -0.0001 ! ! D1 D(4,1,2,6) 180.0004 -DE/DX = 0.0 ! ! D2 D(4,1,2,10) 0.0001 -DE/DX = 0.0 ! ! D3 D(5,1,2,6) 0.0005 -DE/DX = 0.0 ! ! D4 D(5,1,2,10) -179.9998 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) 0.0045 -DE/DX = 0.0 ! ! D6 D(2,1,4,8) -179.9955 -DE/DX = 0.0 ! ! D7 D(5,1,4,3) -179.9957 -DE/DX = 0.0 ! ! D8 D(5,1,4,8) 0.0044 -DE/DX = 0.0 ! ! D9 D(7,3,4,1) 180.0 -DE/DX = 0.0 ! ! D10 D(7,3,4,8) 0.0 -DE/DX = 0.0 ! ! D11 D(9,3,4,1) 0.0001 -DE/DX = 0.0 ! ! D12 D(9,3,4,8) -179.9999 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.467031 -0.196947 0.000017 2 6 0 -0.137564 -0.320413 0.000133 3 6 0 -1.643330 2.287776 -0.001844 4 6 0 -2.201190 1.074715 -0.000906 5 1 0 -2.106203 -1.085781 0.000639 6 1 0 0.365193 -1.276767 0.000819 7 1 0 -2.220140 3.201378 -0.002504 8 1 0 -3.290534 0.965639 -0.000772 9 1 0 -0.576204 2.458817 -0.002024 10 1 0 0.544160 0.518196 -0.000450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335188 0.000000 3 C 2.490971 3.011642 0.000000 4 C 1.468372 2.490971 1.335188 0.000000 5 H 1.094791 2.112186 3.405165 2.162584 0.000000 6 H 2.126748 1.080452 4.091472 3.480775 2.478765 7 H 3.480774 4.091472 1.080452 2.126747 4.288674 8 H 2.162584 3.405165 2.112186 1.094791 2.368747 9 H 2.801189 2.813633 1.080746 2.134553 3.860710 10 H 2.134554 1.080746 2.813633 2.801190 3.097930 6 7 8 9 10 6 H 0.000000 7 H 5.170854 0.000000 8 H 4.288674 2.478765 0.000000 9 H 3.852379 1.803863 3.097930 0.000000 10 H 1.803863 3.852379 3.860710 2.240810 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.734186 0.579071 0.000015 2 6 0 1.505821 -0.510564 -0.000012 3 6 0 -1.505821 -0.510564 0.000012 4 6 0 -0.734186 0.579071 -0.000015 5 1 0 1.184373 1.577018 0.000061 6 1 0 2.585427 -0.467810 0.000017 7 1 0 -2.585427 -0.467811 -0.000012 8 1 0 -1.184374 1.577018 -0.000063 9 1 0 -1.120404 -1.520251 0.000060 10 1 0 1.120405 -1.520251 -0.000061 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7087033 5.8636952 4.5697615 ********************************************************************** 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 -0.94038 -0.80966 -0.67662 -0.62059 Alpha occ. eigenvalues -- -0.55080 -0.52091 -0.45601 -0.43934 -0.43743 Alpha occ. eigenvalues -- -0.35170 Alpha virt. eigenvalues -- 0.01106 0.07398 0.16135 0.18989 0.21340 Alpha virt. eigenvalues -- 0.21559 0.21593 0.23004 0.23269 0.23401 Alpha virt. eigenvalues -- 0.24473 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03446 -0.94038 -0.80966 -0.67662 -0.62059 1 1 C 1S 0.50461 0.32706 -0.29114 0.30671 -0.01061 2 1PX -0.05709 0.22297 0.22206 0.16545 0.30689 3 1PY -0.09624 -0.10784 -0.24420 0.13907 0.30648 4 1PZ 0.00000 0.00000 0.00000 0.00001 0.00001 5 2 C 1S 0.37190 0.47546 0.36564 -0.23634 0.05429 6 1PX -0.11235 -0.02037 0.09063 -0.13520 0.36363 7 1PY 0.10745 0.10580 -0.13992 0.32959 0.13861 8 1PZ 0.00000 0.00000 0.00000 0.00001 0.00001 9 3 C 1S 0.37190 -0.47546 0.36564 0.23634 0.05429 10 1PX 0.11235 -0.02037 -0.09063 -0.13520 -0.36363 11 1PY 0.10745 -0.10580 -0.13992 -0.32959 0.13861 12 1PZ 0.00000 0.00000 0.00000 0.00001 -0.00001 13 4 C 1S 0.50461 -0.32706 -0.29114 -0.30671 -0.01061 14 1PX 0.05709 0.22297 -0.22206 0.16545 -0.30689 15 1PY -0.09624 0.10784 -0.24420 -0.13907 0.30648 16 1PZ 0.00000 0.00000 0.00000 0.00001 -0.00001 17 5 H 1S 0.17937 0.14394 -0.20648 0.26388 0.26150 18 6 H 1S 0.12400 0.21217 0.21784 -0.19463 0.26275 19 7 H 1S 0.12400 -0.21217 0.21784 0.19463 0.26275 20 8 H 1S 0.17937 -0.14393 -0.20648 -0.26388 0.26150 21 9 H 1S 0.15107 -0.16816 0.23393 0.26256 -0.14131 22 10 H 1S 0.15107 0.16816 0.23393 -0.26256 -0.14131 6 7 8 9 10 O O O O O Eigenvalues -- -0.55080 -0.52091 -0.45601 -0.43934 -0.43743 1 1 C 1S 0.01060 -0.04939 -0.08360 -0.05113 -0.00001 2 1PX 0.29686 0.01393 0.00458 0.42195 0.00003 3 1PY -0.31270 0.28806 -0.35727 0.14991 -0.00006 4 1PZ 0.00000 0.00003 -0.00007 -0.00004 0.55577 5 2 C 1S -0.01550 -0.04064 0.03628 0.00192 0.00001 6 1PX -0.11869 0.49603 0.11051 -0.32809 -0.00005 7 1PY 0.44656 0.03498 0.39243 -0.12050 0.00001 8 1PZ 0.00002 0.00003 -0.00002 -0.00005 0.43717 9 3 C 1S -0.01550 0.04064 -0.03628 0.00192 -0.00001 10 1PX 0.11869 0.49603 0.11051 0.32809 0.00001 11 1PY 0.44656 -0.03498 -0.39243 -0.12050 -0.00003 12 1PZ -0.00002 0.00003 -0.00002 -0.00002 0.43717 13 4 C 1S 0.01060 0.04939 0.08360 -0.05113 0.00000 14 1PX -0.29686 0.01393 0.00458 -0.42195 -0.00005 15 1PY -0.31270 -0.28806 0.35727 0.14991 0.00008 16 1PZ 0.00000 0.00003 -0.00007 -0.00006 0.55577 17 5 H 1S -0.11682 0.16705 -0.31701 0.23576 -0.00002 18 6 H 1S -0.08492 0.33759 0.11952 -0.27501 -0.00002 19 7 H 1S -0.08492 -0.33758 -0.11952 -0.27501 -0.00003 20 8 H 1S -0.11682 -0.16705 0.31701 0.23576 0.00006 21 9 H 1S -0.28174 0.15361 0.28816 0.20855 0.00004 22 10 H 1S -0.28174 -0.15361 -0.28817 0.20855 0.00000 11 12 13 14 15 O V V V V Eigenvalues -- -0.35170 0.01106 0.07398 0.16135 0.18989 1 1 C 1S 0.00000 0.00000 0.00000 -0.27621 0.02275 2 1PX -0.00001 0.00001 -0.00001 0.58437 -0.01528 3 1PY -0.00001 0.00002 -0.00002 0.02534 0.40257 4 1PZ 0.42474 -0.43717 0.56533 0.00001 0.00002 5 2 C 1S 0.00000 0.00000 0.00000 0.01008 0.09236 6 1PX -0.00001 -0.00001 0.00001 0.14130 -0.02264 7 1PY -0.00003 -0.00003 0.00001 0.00655 0.32164 8 1PZ 0.56533 0.55577 -0.42474 0.00000 0.00001 9 3 C 1S 0.00000 0.00000 0.00000 -0.01008 0.09236 10 1PX 0.00001 -0.00001 -0.00001 0.14130 0.02264 11 1PY -0.00002 0.00003 0.00001 -0.00655 0.32163 12 1PZ -0.56533 0.55577 0.42474 0.00000 -0.00001 13 4 C 1S 0.00000 0.00000 0.00000 0.27620 0.02275 14 1PX 0.00001 0.00001 0.00001 0.58437 0.01528 15 1PY -0.00001 -0.00002 -0.00002 -0.02534 0.40257 16 1PZ -0.42474 -0.43717 -0.56533 0.00001 -0.00002 17 5 H 1S 0.00001 0.00001 0.00001 -0.05719 -0.39952 18 6 H 1S 0.00000 0.00000 0.00000 -0.22263 -0.08041 19 7 H 1S 0.00000 0.00000 0.00000 0.22263 -0.08041 20 8 H 1S 0.00001 -0.00001 0.00001 0.05719 -0.39952 21 9 H 1S 0.00000 0.00000 0.00000 -0.09296 0.24209 22 10 H 1S 0.00000 0.00000 0.00000 0.09296 0.24209 16 17 18 19 20 V V V V V Eigenvalues -- 0.21340 0.21559 0.21593 0.23004 0.23269 1 1 C 1S -0.34732 -0.30076 -0.25755 -0.01805 -0.04065 2 1PX -0.00540 -0.15513 -0.16017 -0.03876 0.23900 3 1PY -0.22300 0.31558 0.16325 0.14162 0.13266 4 1PZ -0.00001 0.00001 0.00001 0.00001 0.00001 5 2 C 1S 0.12983 0.16681 0.11795 0.42494 -0.19121 6 1PX -0.16533 -0.16649 -0.44921 0.05121 -0.37582 7 1PY -0.08769 0.42953 0.08798 -0.17524 -0.07590 8 1PZ -0.00001 0.00002 -0.00001 -0.00001 -0.00001 9 3 C 1S -0.12983 -0.16679 0.11798 0.42494 0.19121 10 1PX -0.16532 -0.16643 0.44924 -0.05121 -0.37582 11 1PY 0.08770 -0.42952 0.08804 -0.17524 0.07590 12 1PZ -0.00001 0.00002 0.00001 0.00001 -0.00001 13 4 C 1S 0.34732 0.30072 -0.25760 -0.01805 0.04065 14 1PX -0.00540 -0.15510 0.16020 0.03876 0.23900 15 1PY 0.22300 -0.31556 0.16330 0.14162 -0.13266 16 1PZ -0.00001 0.00000 -0.00001 -0.00001 0.00001 17 5 H 1S 0.45318 0.02044 0.10140 -0.07558 -0.15760 18 6 H 1S 0.06423 0.00022 0.33857 -0.32288 0.46053 19 7 H 1S -0.06423 -0.00017 0.33858 -0.32288 -0.46053 20 8 H 1S -0.45318 -0.02043 0.10141 -0.07558 0.15760 21 9 H 1S 0.26122 -0.21325 -0.18153 -0.39274 0.05605 22 10 H 1S -0.26122 0.21322 -0.18156 -0.39274 -0.05605 21 22 V V Eigenvalues -- 0.23401 0.24473 1 1 C 1S -0.30097 0.02262 2 1PX -0.24430 -0.00035 3 1PY -0.09023 0.30141 4 1PZ -0.00001 0.00001 5 2 C 1S 0.14759 0.36575 6 1PX 0.14237 -0.08249 7 1PY 0.30631 -0.16422 8 1PZ 0.00002 -0.00001 9 3 C 1S 0.14759 -0.36575 10 1PX -0.14237 -0.08249 11 1PY 0.30631 0.16422 12 1PZ -0.00002 -0.00001 13 4 C 1S -0.30097 -0.02262 14 1PX 0.24430 -0.00035 15 1PY -0.09023 -0.30141 16 1PZ 0.00001 0.00001 17 5 H 1S 0.33462 -0.21760 18 6 H 1S -0.24482 -0.15191 19 7 H 1S -0.24482 0.15191 20 8 H 1S 0.33462 0.21760 21 9 H 1S 0.18385 0.41312 22 10 H 1S 0.18385 -0.41312 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10540 2 1PX 0.01492 0.98046 3 1PY 0.06265 0.03418 1.04934 4 1PZ 0.00000 0.00000 0.00000 0.97858 5 2 C 1S 0.32473 0.27870 -0.42424 -0.00001 1.12017 6 1PX -0.30657 -0.11007 0.34971 -0.00001 0.03686 7 1PY 0.41107 0.33492 -0.37419 -0.00005 -0.05120 8 1PZ 0.00001 -0.00001 -0.00005 0.96617 0.00000 9 3 C 1S -0.00324 0.01264 0.01101 0.00000 -0.01938 10 1PX -0.02089 0.03209 -0.00251 0.00000 -0.01239 11 1PY 0.00645 0.01329 0.00861 0.00000 0.00788 12 1PZ 0.00000 0.00000 0.00000 0.00570 0.00000 13 4 C 1S 0.26352 -0.47548 -0.02946 -0.00001 -0.00324 14 1PX 0.47548 -0.67123 -0.02882 -0.00002 -0.01264 15 1PY -0.02946 0.02882 0.08297 0.00000 0.01101 16 1PZ 0.00001 -0.00002 0.00000 0.25695 0.00000 17 5 H 1S 0.56164 0.33117 0.73546 0.00003 -0.00910 18 6 H 1S -0.01489 0.00207 0.01065 0.00000 0.55663 19 7 H 1S 0.05299 -0.07935 -0.00774 0.00000 0.00666 20 8 H 1S -0.02342 0.02466 0.00524 0.00000 0.03978 21 9 H 1S -0.02034 0.02744 0.00067 0.00000 0.00204 22 10 H 1S 0.00425 -0.01019 0.01690 0.00000 0.55321 6 7 8 9 10 6 1PX 1.10349 7 1PY 0.05237 1.07863 8 1PZ 0.00000 0.00000 1.02142 9 3 C 1S 0.01239 0.00788 0.00000 1.12017 10 1PX 0.00432 0.00365 0.00000 -0.03686 1.10349 11 1PY -0.00365 -0.02156 -0.00002 -0.05120 -0.05237 12 1PZ 0.00000 0.00002 -0.25695 0.00000 0.00000 13 4 C 1S 0.02089 0.00645 0.00000 0.32473 0.30657 14 1PX 0.03209 -0.01329 0.00000 -0.27870 -0.11006 15 1PY 0.00251 0.00861 0.00000 -0.42424 -0.34971 16 1PZ 0.00000 0.00000 0.00570 0.00001 -0.00001 17 5 H 1S 0.00393 -0.02505 0.00000 0.03978 0.03297 18 6 H 1S 0.80863 0.06298 0.00002 0.00666 0.00197 19 7 H 1S -0.00197 -0.00507 0.00000 0.55663 -0.80863 20 8 H 1S -0.03297 0.04038 0.00001 -0.00910 -0.00393 21 9 H 1S -0.01234 0.00035 0.00000 0.55321 0.31621 22 10 H 1S -0.31621 -0.74846 -0.00004 0.00204 0.01234 11 12 13 14 15 11 1PY 1.07863 12 1PZ 0.00000 1.02142 13 4 C 1S 0.41107 -0.00001 1.10540 14 1PX -0.33492 -0.00001 -0.01492 0.98046 15 1PY -0.37419 0.00005 0.06265 -0.03418 1.04934 16 1PZ 0.00005 0.96617 0.00000 0.00000 0.00000 17 5 H 1S 0.04038 -0.00001 -0.02342 -0.02466 0.00524 18 6 H 1S -0.00507 0.00000 0.05299 0.07935 -0.00774 19 7 H 1S 0.06297 -0.00002 -0.01489 -0.00207 0.01065 20 8 H 1S -0.02505 0.00000 0.56164 -0.33117 0.73546 21 9 H 1S -0.74846 0.00004 0.00425 0.01019 0.01690 22 10 H 1S 0.00035 0.00000 -0.02034 -0.02744 0.00067 16 17 18 19 20 16 1PZ 0.97858 17 5 H 1S 0.00000 0.86233 18 6 H 1S 0.00000 -0.02251 0.85171 19 7 H 1S 0.00000 -0.01325 0.00714 0.85171 20 8 H 1S -0.00003 -0.01267 -0.01325 -0.02251 0.86233 21 9 H 1S 0.00000 0.00663 -0.00269 -0.00076 0.08907 22 10 H 1S 0.00000 0.08907 -0.00076 -0.00269 0.00663 21 22 21 9 H 1S 0.84846 22 10 H 1S 0.03307 0.84846 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10540 2 1PX 0.00000 0.98046 3 1PY 0.00000 0.00000 1.04934 4 1PZ 0.00000 0.00000 0.00000 0.97858 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.12017 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.10349 7 1PY 0.00000 1.07863 8 1PZ 0.00000 0.00000 1.02142 9 3 C 1S 0.00000 0.00000 0.00000 1.12017 10 1PX 0.00000 0.00000 0.00000 0.00000 1.10349 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 1.07863 12 1PZ 0.00000 1.02142 13 4 C 1S 0.00000 0.00000 1.10540 14 1PX 0.00000 0.00000 0.00000 0.98046 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 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 0.97858 17 5 H 1S 0.00000 0.86233 18 6 H 1S 0.00000 0.00000 0.85171 19 7 H 1S 0.00000 0.00000 0.00000 0.85171 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.86233 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 21 9 H 1S 0.84846 22 10 H 1S 0.00000 0.84846 Gross orbital populations: 1 1 1 C 1S 1.10540 2 1PX 0.98046 3 1PY 1.04934 4 1PZ 0.97858 5 2 C 1S 1.12017 6 1PX 1.10349 7 1PY 1.07863 8 1PZ 1.02142 9 3 C 1S 1.12017 10 1PX 1.10349 11 1PY 1.07863 12 1PZ 1.02142 13 4 C 1S 1.10540 14 1PX 0.98046 15 1PY 1.04934 16 1PZ 0.97858 17 5 H 1S 0.86233 18 6 H 1S 0.85171 19 7 H 1S 0.85171 20 8 H 1S 0.86233 21 9 H 1S 0.84846 22 10 H 1S 0.84846 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.113774 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.323717 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.323717 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.113774 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862334 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851712 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.851712 0.000000 0.000000 0.000000 8 H 0.000000 0.862334 0.000000 0.000000 9 H 0.000000 0.000000 0.848463 0.000000 10 H 0.000000 0.000000 0.000000 0.848463 Mulliken charges: 1 1 C -0.113774 2 C -0.323717 3 C -0.323717 4 C -0.113774 5 H 0.137666 6 H 0.148288 7 H 0.148288 8 H 0.137666 9 H 0.151537 10 H 0.151537 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.023892 2 C -0.023892 3 C -0.023892 4 C 0.023892 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0733 Z= 0.0000 Tot= 0.0733 N-N= 7.070072990933D+01 E-N=-1.145168134237D+02 KE=-1.311498896910D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034458 -1.014455 2 O -0.940377 -0.918026 3 O -0.809665 -0.795579 4 O -0.676624 -0.666163 5 O -0.620590 -0.584013 6 O -0.550805 -0.482143 7 O -0.520914 -0.489680 8 O -0.456014 -0.443494 9 O -0.439341 -0.426572 10 O -0.437426 -0.402460 11 O -0.351702 -0.334910 12 V 0.011057 -0.246691 13 V 0.073978 -0.204898 14 V 0.161346 -0.165081 15 V 0.189887 -0.192187 16 V 0.213400 -0.227113 17 V 0.215588 -0.130199 18 V 0.215926 -0.165376 19 V 0.230037 -0.221614 20 V 0.232695 -0.178910 21 V 0.234011 -0.179224 22 V 0.244734 -0.191760 Total kinetic energy from orbitals=-1.311498896910D+01 1|1| IMPERIAL COLLEGE-CHWS-273|FOpt|RPM6|ZDO|C4H6|CYY113|01-Nov-2017|0 ||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gf print||Title Card Required||0,1|C,-1.4670308657,-0.1969470698,0.000016 6569|C,-0.1375636241,-0.3204130944,0.0001325247|C,-1.6433300507,2.2877 764054,-0.0018439092|C,-2.2011900352,1.0747153332,-0.0009056481|H,-2.1 062030445,-1.0857810351,0.0006392165|H,0.3651932071,-1.2767667682,0.00 08194127|H,-2.2201398108,3.2013776656,-0.0025035318|H,-3.2905336259,0. 9656386599,-0.0007720842|H,-0.5762040209,2.4588168549,-0.0020243837|H, 0.5441604206,0.5181958385,-0.0004501338||Version=EM64W-G09RevD.01|Stat e=1-A|HF=0.0469144|RMSD=1.854e-009|RMSF=6.736e-005|Dipole=-0.0249609,- 0.0144105,0.0000097|PG=C01 [X(C4H6)]||@ SOME PHYSICISTS WOULD PREFER TO COME BACK TO THE IDEA OF AN OBJECTIVE REAL WORLD WHOSE SMALLEST PARTS EXIST OBJECTIVELY IN THE SAME SENSE AS STONES OR TREES EXIST INDEPENDENTLY OF WHETHER WE OBSERVE THEM. THIS, HOWEVER, IS IMPOSSIBLE. -- WERNER HEISENBERG Job cpu time: 0 days 0 hours 0 minutes 10.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 01 10:32:12 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 1\butadienewithmo_cyy113_2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.4670308657,-0.1969470698,0.0000166569 C,0,-0.1375636241,-0.3204130944,0.0001325247 C,0,-1.6433300507,2.2877764054,-0.0018439092 C,0,-2.2011900352,1.0747153332,-0.0009056481 H,0,-2.1062030445,-1.0857810351,0.0006392165 H,0,0.3651932071,-1.2767667682,0.0008194127 H,0,-2.2201398108,3.2013776656,-0.0025035318 H,0,-3.2905336259,0.9656386599,-0.0007720842 H,0,-0.5762040209,2.4588168549,-0.0020243837 H,0,0.5441604206,0.5181958385,-0.0004501338 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3352 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4684 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0948 calculate D2E/DX2 analytically ! ! R4 R(2,6) 1.0805 calculate D2E/DX2 analytically ! ! R5 R(2,10) 1.0807 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3352 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0805 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.0807 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0948 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 125.3046 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.4146 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 114.2808 calculate D2E/DX2 analytically ! ! A4 A(1,2,6) 123.0368 calculate D2E/DX2 analytically ! ! A5 A(1,2,10) 123.8027 calculate D2E/DX2 analytically ! ! A6 A(6,2,10) 113.1606 calculate D2E/DX2 analytically ! ! A7 A(4,3,7) 123.0367 calculate D2E/DX2 analytically ! ! A8 A(4,3,9) 123.8027 calculate D2E/DX2 analytically ! ! A9 A(7,3,9) 113.1606 calculate D2E/DX2 analytically ! ! A10 A(1,4,3) 125.3046 calculate D2E/DX2 analytically ! ! A11 A(1,4,8) 114.2808 calculate D2E/DX2 analytically ! ! A12 A(3,4,8) 120.4147 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,6) -179.9996 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,10) 0.0001 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,6) 0.0005 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,10) -179.9998 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,3) 0.0045 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,8) -179.9955 calculate D2E/DX2 analytically ! ! D7 D(5,1,4,3) -179.9957 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,8) 0.0044 calculate D2E/DX2 analytically ! ! D9 D(7,3,4,1) -180.0 calculate D2E/DX2 analytically ! ! D10 D(7,3,4,8) 0.0 calculate D2E/DX2 analytically ! ! D11 D(9,3,4,1) 0.0001 calculate D2E/DX2 analytically ! ! D12 D(9,3,4,8) -179.9999 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.467031 -0.196947 0.000017 2 6 0 -0.137564 -0.320413 0.000133 3 6 0 -1.643330 2.287776 -0.001844 4 6 0 -2.201190 1.074715 -0.000906 5 1 0 -2.106203 -1.085781 0.000639 6 1 0 0.365193 -1.276767 0.000819 7 1 0 -2.220140 3.201378 -0.002504 8 1 0 -3.290534 0.965639 -0.000772 9 1 0 -0.576204 2.458817 -0.002024 10 1 0 0.544160 0.518196 -0.000450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335188 0.000000 3 C 2.490971 3.011642 0.000000 4 C 1.468372 2.490971 1.335188 0.000000 5 H 1.094791 2.112186 3.405165 2.162584 0.000000 6 H 2.126748 1.080452 4.091472 3.480775 2.478765 7 H 3.480774 4.091472 1.080452 2.126747 4.288674 8 H 2.162584 3.405165 2.112186 1.094791 2.368747 9 H 2.801189 2.813633 1.080746 2.134553 3.860710 10 H 2.134554 1.080746 2.813633 2.801190 3.097930 6 7 8 9 10 6 H 0.000000 7 H 5.170854 0.000000 8 H 4.288674 2.478765 0.000000 9 H 3.852379 1.803863 3.097930 0.000000 10 H 1.803863 3.852379 3.860710 2.240810 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.734186 0.579071 0.000015 2 6 0 1.505821 -0.510564 -0.000012 3 6 0 -1.505821 -0.510564 0.000012 4 6 0 -0.734186 0.579071 -0.000015 5 1 0 1.184373 1.577018 0.000061 6 1 0 2.585427 -0.467810 0.000017 7 1 0 -2.585427 -0.467811 -0.000012 8 1 0 -1.184374 1.577018 -0.000063 9 1 0 -1.120404 -1.520251 0.000060 10 1 0 1.120405 -1.520251 -0.000061 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7087033 5.8636952 4.5697615 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.387409847789 1.094286387123 0.000028334789 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 2.845589833580 -0.964826270002 -0.000023387878 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -2.845589185967 -0.964826695586 0.000022024623 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -1.387410754072 1.094286011231 -0.000027636156 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 2.238141389029 2.980132968629 0.000115992364 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 4.885749691662 -0.884032510333 0.000031716782 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H7 Shell 7 S 6 bf 19 - 19 -4.885749033643 -0.884033887890 -0.000023545048 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 20 - 20 -2.238142244643 2.980132537133 -0.000118943831 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 21 - 21 -2.117257610457 -2.872857796776 0.000114247357 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 2.117259360067 -2.872857907358 -0.000115479889 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 70.7007299093 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 1\butadienewithmo_cyy113_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.469143546336E-01 A.U. after 2 cycles NFock= 1 Conv=0.20D-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=3.23D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 8 RMS=7.69D-08 Max=3.31D-07 NDo= 33 LinEq1: Iter= 8 NonCon= 0 RMS=7.19D-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 -0.94038 -0.80966 -0.67662 -0.62059 Alpha occ. eigenvalues -- -0.55080 -0.52091 -0.45601 -0.43934 -0.43743 Alpha occ. eigenvalues -- -0.35170 Alpha virt. eigenvalues -- 0.01106 0.07398 0.16135 0.18989 0.21340 Alpha virt. eigenvalues -- 0.21559 0.21593 0.23004 0.23269 0.23401 Alpha virt. eigenvalues -- 0.24473 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03446 -0.94038 -0.80966 -0.67662 -0.62059 1 1 C 1S 0.50461 0.32706 -0.29114 0.30671 -0.01061 2 1PX -0.05709 0.22297 0.22206 0.16545 0.30689 3 1PY -0.09624 -0.10784 -0.24420 0.13907 0.30648 4 1PZ 0.00000 0.00000 0.00000 0.00001 0.00001 5 2 C 1S 0.37190 0.47546 0.36564 -0.23634 0.05429 6 1PX -0.11235 -0.02037 0.09063 -0.13520 0.36363 7 1PY 0.10745 0.10580 -0.13992 0.32959 0.13861 8 1PZ 0.00000 0.00000 0.00000 0.00001 0.00001 9 3 C 1S 0.37190 -0.47546 0.36564 0.23634 0.05429 10 1PX 0.11235 -0.02037 -0.09063 -0.13520 -0.36363 11 1PY 0.10745 -0.10580 -0.13992 -0.32959 0.13861 12 1PZ 0.00000 0.00000 0.00000 0.00001 -0.00001 13 4 C 1S 0.50461 -0.32706 -0.29114 -0.30671 -0.01061 14 1PX 0.05709 0.22297 -0.22206 0.16545 -0.30689 15 1PY -0.09624 0.10784 -0.24420 -0.13907 0.30648 16 1PZ 0.00000 0.00000 0.00000 0.00001 -0.00001 17 5 H 1S 0.17937 0.14394 -0.20648 0.26388 0.26150 18 6 H 1S 0.12400 0.21217 0.21784 -0.19463 0.26275 19 7 H 1S 0.12400 -0.21217 0.21784 0.19463 0.26275 20 8 H 1S 0.17937 -0.14393 -0.20648 -0.26388 0.26150 21 9 H 1S 0.15107 -0.16816 0.23393 0.26256 -0.14131 22 10 H 1S 0.15107 0.16816 0.23393 -0.26256 -0.14131 6 7 8 9 10 O O O O O Eigenvalues -- -0.55080 -0.52091 -0.45601 -0.43934 -0.43743 1 1 C 1S 0.01060 -0.04939 -0.08360 -0.05113 -0.00001 2 1PX 0.29686 0.01393 0.00458 0.42195 0.00003 3 1PY -0.31270 0.28806 -0.35727 0.14991 -0.00006 4 1PZ 0.00000 0.00003 -0.00007 -0.00004 0.55577 5 2 C 1S -0.01550 -0.04064 0.03628 0.00192 0.00001 6 1PX -0.11869 0.49603 0.11051 -0.32809 -0.00005 7 1PY 0.44656 0.03498 0.39243 -0.12050 0.00001 8 1PZ 0.00002 0.00003 -0.00002 -0.00005 0.43717 9 3 C 1S -0.01550 0.04064 -0.03628 0.00192 -0.00001 10 1PX 0.11869 0.49603 0.11051 0.32809 0.00001 11 1PY 0.44656 -0.03498 -0.39243 -0.12050 -0.00003 12 1PZ -0.00002 0.00003 -0.00002 -0.00002 0.43717 13 4 C 1S 0.01060 0.04939 0.08360 -0.05113 0.00000 14 1PX -0.29686 0.01393 0.00458 -0.42195 -0.00005 15 1PY -0.31270 -0.28806 0.35727 0.14991 0.00008 16 1PZ 0.00000 0.00003 -0.00007 -0.00006 0.55577 17 5 H 1S -0.11682 0.16705 -0.31701 0.23576 -0.00002 18 6 H 1S -0.08492 0.33759 0.11952 -0.27501 -0.00002 19 7 H 1S -0.08492 -0.33758 -0.11952 -0.27501 -0.00003 20 8 H 1S -0.11682 -0.16705 0.31701 0.23576 0.00006 21 9 H 1S -0.28174 0.15361 0.28816 0.20855 0.00004 22 10 H 1S -0.28174 -0.15361 -0.28817 0.20855 0.00000 11 12 13 14 15 O V V V V Eigenvalues -- -0.35170 0.01106 0.07398 0.16135 0.18989 1 1 C 1S 0.00000 0.00000 0.00000 -0.27621 0.02275 2 1PX -0.00001 0.00001 -0.00001 0.58437 -0.01528 3 1PY -0.00001 0.00002 -0.00002 0.02534 0.40257 4 1PZ 0.42474 -0.43717 0.56533 0.00001 0.00002 5 2 C 1S 0.00000 0.00000 0.00000 0.01008 0.09236 6 1PX -0.00001 -0.00001 0.00001 0.14130 -0.02264 7 1PY -0.00003 -0.00003 0.00001 0.00655 0.32164 8 1PZ 0.56533 0.55577 -0.42474 0.00000 0.00001 9 3 C 1S 0.00000 0.00000 0.00000 -0.01008 0.09236 10 1PX 0.00001 -0.00001 -0.00001 0.14130 0.02264 11 1PY -0.00002 0.00003 0.00001 -0.00655 0.32163 12 1PZ -0.56533 0.55577 0.42474 0.00000 -0.00001 13 4 C 1S 0.00000 0.00000 0.00000 0.27620 0.02275 14 1PX 0.00001 0.00001 0.00001 0.58437 0.01528 15 1PY -0.00001 -0.00002 -0.00002 -0.02534 0.40257 16 1PZ -0.42474 -0.43717 -0.56533 0.00001 -0.00002 17 5 H 1S 0.00001 0.00001 0.00001 -0.05719 -0.39952 18 6 H 1S 0.00000 0.00000 0.00000 -0.22263 -0.08041 19 7 H 1S 0.00000 0.00000 0.00000 0.22263 -0.08041 20 8 H 1S 0.00001 -0.00001 0.00001 0.05719 -0.39952 21 9 H 1S 0.00000 0.00000 0.00000 -0.09296 0.24209 22 10 H 1S 0.00000 0.00000 0.00000 0.09296 0.24209 16 17 18 19 20 V V V V V Eigenvalues -- 0.21340 0.21559 0.21593 0.23004 0.23269 1 1 C 1S -0.34732 -0.30076 -0.25755 -0.01805 -0.04065 2 1PX -0.00540 -0.15513 -0.16017 -0.03876 0.23900 3 1PY -0.22300 0.31558 0.16325 0.14162 0.13266 4 1PZ -0.00001 0.00001 0.00001 0.00001 0.00001 5 2 C 1S 0.12983 0.16681 0.11795 0.42494 -0.19121 6 1PX -0.16533 -0.16649 -0.44921 0.05121 -0.37582 7 1PY -0.08769 0.42953 0.08798 -0.17524 -0.07590 8 1PZ -0.00001 0.00002 -0.00001 -0.00001 -0.00001 9 3 C 1S -0.12983 -0.16679 0.11798 0.42494 0.19121 10 1PX -0.16532 -0.16643 0.44924 -0.05121 -0.37582 11 1PY 0.08770 -0.42952 0.08804 -0.17524 0.07590 12 1PZ -0.00001 0.00002 0.00001 0.00001 -0.00001 13 4 C 1S 0.34732 0.30072 -0.25760 -0.01805 0.04065 14 1PX -0.00540 -0.15510 0.16020 0.03876 0.23900 15 1PY 0.22300 -0.31556 0.16330 0.14162 -0.13266 16 1PZ -0.00001 0.00000 -0.00001 -0.00001 0.00001 17 5 H 1S 0.45318 0.02044 0.10140 -0.07558 -0.15760 18 6 H 1S 0.06423 0.00022 0.33857 -0.32288 0.46053 19 7 H 1S -0.06423 -0.00017 0.33858 -0.32288 -0.46053 20 8 H 1S -0.45318 -0.02043 0.10141 -0.07558 0.15760 21 9 H 1S 0.26122 -0.21325 -0.18153 -0.39274 0.05605 22 10 H 1S -0.26122 0.21322 -0.18156 -0.39274 -0.05605 21 22 V V Eigenvalues -- 0.23401 0.24473 1 1 C 1S -0.30097 0.02262 2 1PX -0.24430 -0.00035 3 1PY -0.09023 0.30141 4 1PZ -0.00001 0.00001 5 2 C 1S 0.14759 0.36575 6 1PX 0.14237 -0.08249 7 1PY 0.30631 -0.16422 8 1PZ 0.00002 -0.00001 9 3 C 1S 0.14759 -0.36575 10 1PX -0.14237 -0.08249 11 1PY 0.30631 0.16422 12 1PZ -0.00002 -0.00001 13 4 C 1S -0.30097 -0.02262 14 1PX 0.24430 -0.00035 15 1PY -0.09023 -0.30141 16 1PZ 0.00001 0.00001 17 5 H 1S 0.33462 -0.21760 18 6 H 1S -0.24482 -0.15191 19 7 H 1S -0.24482 0.15191 20 8 H 1S 0.33462 0.21760 21 9 H 1S 0.18385 0.41312 22 10 H 1S 0.18385 -0.41312 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10540 2 1PX 0.01492 0.98046 3 1PY 0.06265 0.03418 1.04934 4 1PZ 0.00000 0.00000 0.00000 0.97858 5 2 C 1S 0.32473 0.27870 -0.42424 -0.00001 1.12017 6 1PX -0.30657 -0.11007 0.34971 -0.00001 0.03686 7 1PY 0.41107 0.33492 -0.37419 -0.00005 -0.05120 8 1PZ 0.00001 -0.00001 -0.00005 0.96617 0.00000 9 3 C 1S -0.00324 0.01264 0.01101 0.00000 -0.01938 10 1PX -0.02089 0.03209 -0.00251 0.00000 -0.01239 11 1PY 0.00645 0.01329 0.00861 0.00000 0.00788 12 1PZ 0.00000 0.00000 0.00000 0.00570 0.00000 13 4 C 1S 0.26352 -0.47548 -0.02946 -0.00001 -0.00324 14 1PX 0.47548 -0.67123 -0.02882 -0.00002 -0.01264 15 1PY -0.02946 0.02882 0.08297 0.00000 0.01101 16 1PZ 0.00001 -0.00002 0.00000 0.25695 0.00000 17 5 H 1S 0.56164 0.33117 0.73546 0.00003 -0.00910 18 6 H 1S -0.01489 0.00207 0.01065 0.00000 0.55663 19 7 H 1S 0.05299 -0.07935 -0.00774 0.00000 0.00666 20 8 H 1S -0.02342 0.02466 0.00524 0.00000 0.03978 21 9 H 1S -0.02034 0.02744 0.00067 0.00000 0.00204 22 10 H 1S 0.00425 -0.01019 0.01690 0.00000 0.55321 6 7 8 9 10 6 1PX 1.10349 7 1PY 0.05237 1.07863 8 1PZ 0.00000 0.00000 1.02142 9 3 C 1S 0.01239 0.00788 0.00000 1.12017 10 1PX 0.00432 0.00365 0.00000 -0.03686 1.10349 11 1PY -0.00365 -0.02156 -0.00002 -0.05120 -0.05237 12 1PZ 0.00000 0.00002 -0.25695 0.00000 0.00000 13 4 C 1S 0.02089 0.00645 0.00000 0.32473 0.30657 14 1PX 0.03209 -0.01329 0.00000 -0.27870 -0.11006 15 1PY 0.00251 0.00861 0.00000 -0.42424 -0.34971 16 1PZ 0.00000 0.00000 0.00570 0.00001 -0.00001 17 5 H 1S 0.00393 -0.02505 0.00000 0.03978 0.03297 18 6 H 1S 0.80863 0.06298 0.00002 0.00666 0.00197 19 7 H 1S -0.00197 -0.00507 0.00000 0.55663 -0.80863 20 8 H 1S -0.03297 0.04038 0.00001 -0.00910 -0.00393 21 9 H 1S -0.01234 0.00035 0.00000 0.55321 0.31621 22 10 H 1S -0.31621 -0.74846 -0.00004 0.00204 0.01234 11 12 13 14 15 11 1PY 1.07863 12 1PZ 0.00000 1.02142 13 4 C 1S 0.41107 -0.00001 1.10540 14 1PX -0.33492 -0.00001 -0.01492 0.98046 15 1PY -0.37419 0.00005 0.06265 -0.03418 1.04934 16 1PZ 0.00005 0.96617 0.00000 0.00000 0.00000 17 5 H 1S 0.04038 -0.00001 -0.02342 -0.02466 0.00524 18 6 H 1S -0.00507 0.00000 0.05299 0.07935 -0.00774 19 7 H 1S 0.06297 -0.00002 -0.01489 -0.00207 0.01065 20 8 H 1S -0.02505 0.00000 0.56164 -0.33117 0.73546 21 9 H 1S -0.74846 0.00004 0.00425 0.01019 0.01690 22 10 H 1S 0.00035 0.00000 -0.02034 -0.02744 0.00067 16 17 18 19 20 16 1PZ 0.97858 17 5 H 1S 0.00000 0.86233 18 6 H 1S 0.00000 -0.02251 0.85171 19 7 H 1S 0.00000 -0.01325 0.00714 0.85171 20 8 H 1S -0.00003 -0.01267 -0.01325 -0.02251 0.86233 21 9 H 1S 0.00000 0.00663 -0.00269 -0.00076 0.08907 22 10 H 1S 0.00000 0.08907 -0.00076 -0.00269 0.00663 21 22 21 9 H 1S 0.84846 22 10 H 1S 0.03307 0.84846 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10540 2 1PX 0.00000 0.98046 3 1PY 0.00000 0.00000 1.04934 4 1PZ 0.00000 0.00000 0.00000 0.97858 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.12017 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.10349 7 1PY 0.00000 1.07863 8 1PZ 0.00000 0.00000 1.02142 9 3 C 1S 0.00000 0.00000 0.00000 1.12017 10 1PX 0.00000 0.00000 0.00000 0.00000 1.10349 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 1.07863 12 1PZ 0.00000 1.02142 13 4 C 1S 0.00000 0.00000 1.10540 14 1PX 0.00000 0.00000 0.00000 0.98046 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 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 0.97858 17 5 H 1S 0.00000 0.86233 18 6 H 1S 0.00000 0.00000 0.85171 19 7 H 1S 0.00000 0.00000 0.00000 0.85171 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.86233 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 21 9 H 1S 0.84846 22 10 H 1S 0.00000 0.84846 Gross orbital populations: 1 1 1 C 1S 1.10540 2 1PX 0.98046 3 1PY 1.04934 4 1PZ 0.97858 5 2 C 1S 1.12017 6 1PX 1.10349 7 1PY 1.07863 8 1PZ 1.02142 9 3 C 1S 1.12017 10 1PX 1.10349 11 1PY 1.07863 12 1PZ 1.02142 13 4 C 1S 1.10540 14 1PX 0.98046 15 1PY 1.04934 16 1PZ 0.97858 17 5 H 1S 0.86233 18 6 H 1S 0.85171 19 7 H 1S 0.85171 20 8 H 1S 0.86233 21 9 H 1S 0.84846 22 10 H 1S 0.84846 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.113774 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.323717 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.323717 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.113774 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862334 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851712 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.851712 0.000000 0.000000 0.000000 8 H 0.000000 0.862334 0.000000 0.000000 9 H 0.000000 0.000000 0.848463 0.000000 10 H 0.000000 0.000000 0.000000 0.848463 Mulliken charges: 1 1 C -0.113774 2 C -0.323717 3 C -0.323717 4 C -0.113774 5 H 0.137666 6 H 0.148288 7 H 0.148288 8 H 0.137666 9 H 0.151537 10 H 0.151537 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.023892 2 C -0.023892 3 C -0.023892 4 C 0.023892 APT charges: 1 1 C -0.088067 2 C -0.417544 3 C -0.417544 4 C -0.088067 5 H 0.148756 6 H 0.198346 7 H 0.198346 8 H 0.148756 9 H 0.158507 10 H 0.158507 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.060688 2 C -0.060690 3 C -0.060690 4 C 0.060689 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0733 Z= 0.0000 Tot= 0.0733 N-N= 7.070072990933D+01 E-N=-1.145168134228D+02 KE=-1.311498896938D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034458 -1.014455 2 O -0.940377 -0.918026 3 O -0.809665 -0.795579 4 O -0.676624 -0.666163 5 O -0.620590 -0.584013 6 O -0.550805 -0.482143 7 O -0.520914 -0.489680 8 O -0.456014 -0.443494 9 O -0.439341 -0.426572 10 O -0.437426 -0.402460 11 O -0.351702 -0.334910 12 V 0.011057 -0.246691 13 V 0.073978 -0.204898 14 V 0.161346 -0.165081 15 V 0.189887 -0.192187 16 V 0.213400 -0.227113 17 V 0.215588 -0.130199 18 V 0.215926 -0.165376 19 V 0.230037 -0.221614 20 V 0.232695 -0.178910 21 V 0.234011 -0.179224 22 V 0.244734 -0.191760 Total kinetic energy from orbitals=-1.311498896938D+01 Exact polarizability: 52.712 0.000 38.968 0.000 0.000 6.697 Approx polarizability: 31.956 0.000 31.699 0.000 0.000 4.226 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -82.1844 -2.5741 -2.2957 -0.0181 -0.0009 0.2687 Low frequencies --- 4.9089 283.2463 479.7546 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 1.6619834 1.5545541 6.0184623 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 -- -82.1822 283.2463 479.7543 Red. masses -- 1.5056 2.5514 1.1351 Frc consts -- 0.0060 0.1206 0.1539 IR Inten -- 0.0000 0.5838 7.9296 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.13 0.00 -0.10 0.00 0.00 0.00 -0.07 2 6 0.00 0.00 -0.08 0.24 0.07 0.00 0.00 0.00 0.04 3 6 0.00 0.00 0.08 -0.24 0.07 0.00 0.00 0.00 0.04 4 6 0.00 0.00 -0.13 0.00 -0.10 0.00 0.00 0.00 -0.07 5 1 0.00 0.00 0.50 -0.11 -0.03 0.00 0.00 0.00 0.22 6 1 0.00 0.00 0.11 0.23 0.35 0.00 0.00 0.00 0.54 7 1 0.00 0.00 -0.11 -0.23 0.35 0.00 0.00 0.00 0.54 8 1 0.00 0.00 -0.50 0.11 -0.03 0.00 0.00 0.00 0.22 9 1 0.00 0.00 0.46 -0.49 -0.02 0.00 0.00 0.00 -0.39 10 1 0.00 0.00 -0.46 0.49 -0.02 0.00 0.00 0.00 -0.39 4 5 6 A A A Frequencies -- 559.2235 680.9962 910.7197 Red. masses -- 2.3542 1.3046 1.5083 Frc consts -- 0.4338 0.3565 0.7371 IR Inten -- 0.1807 0.0000 4.4439 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.19 0.00 0.00 0.00 0.12 0.08 0.01 0.00 2 6 -0.08 0.06 0.00 0.00 0.00 -0.01 0.12 0.02 0.00 3 6 -0.08 -0.06 0.00 0.00 0.00 0.01 -0.12 0.02 0.00 4 6 0.13 -0.19 0.00 0.00 0.00 -0.12 -0.08 0.01 0.00 5 1 0.04 0.20 0.00 0.00 0.00 0.12 -0.03 0.05 0.00 6 1 -0.08 -0.35 0.00 0.00 0.00 -0.56 0.11 -0.55 0.00 7 1 -0.08 0.35 0.00 0.00 0.00 0.56 -0.11 -0.55 0.00 8 1 0.04 -0.20 0.00 0.00 0.00 -0.12 0.03 0.05 0.00 9 1 -0.48 -0.19 0.00 0.00 0.00 -0.40 0.37 0.16 0.00 10 1 -0.48 0.19 0.00 0.00 0.00 0.40 -0.37 0.16 0.00 7 8 9 A A A Frequencies -- 937.9854 985.8482 1042.0991 Red. masses -- 1.1599 1.4433 1.3553 Frc consts -- 0.6013 0.8265 0.8671 IR Inten -- 40.5419 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.08 0.00 0.00 -0.14 0.00 0.00 -0.04 2 6 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 0.12 3 6 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 -0.12 4 6 0.00 0.00 0.08 0.00 0.00 0.14 0.00 0.00 0.04 5 1 0.00 0.00 -0.62 0.00 0.00 0.66 0.00 0.00 -0.02 6 1 0.00 0.00 0.21 0.00 0.00 -0.06 0.00 0.00 -0.48 7 1 0.00 0.00 0.21 0.00 0.00 0.06 0.00 0.00 0.48 8 1 0.00 0.00 -0.62 0.00 0.00 -0.66 0.00 0.00 0.02 9 1 0.00 0.00 -0.25 0.00 0.00 -0.20 0.00 0.00 0.51 10 1 0.00 0.00 -0.25 0.00 0.00 0.20 0.00 0.00 -0.51 10 11 12 A A A Frequencies -- 1044.0567 1049.0377 1132.9813 Red. masses -- 1.5814 1.3258 1.7308 Frc consts -- 1.0156 0.8596 1.3090 IR Inten -- 28.3723 157.4895 0.2459 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.08 0.00 0.00 0.00 -0.03 0.14 0.09 0.00 2 6 0.12 0.04 0.00 0.00 0.00 0.12 0.02 -0.07 0.00 3 6 0.12 -0.04 0.00 0.00 0.00 0.12 -0.02 -0.07 0.00 4 6 -0.07 0.08 0.00 0.00 0.00 -0.03 -0.14 0.09 0.00 5 1 -0.23 0.01 0.00 0.00 0.00 -0.05 0.57 -0.13 0.00 6 1 0.09 -0.50 0.00 0.00 0.00 -0.47 0.04 0.02 0.00 7 1 0.09 0.50 0.00 0.00 0.00 -0.47 -0.04 0.02 0.00 8 1 -0.23 -0.01 0.00 0.00 0.00 -0.05 -0.57 -0.13 0.00 9 1 -0.37 -0.17 0.00 0.00 0.00 -0.51 -0.31 -0.15 0.00 10 1 -0.37 0.17 0.00 0.00 0.00 -0.51 0.31 -0.15 0.00 13 14 15 A A A Frequencies -- 1268.8061 1299.6365 1331.0136 Red. masses -- 1.1184 1.2637 1.1005 Frc consts -- 1.0608 1.2576 1.1486 IR Inten -- 0.5104 0.0112 10.2145 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.00 -0.08 -0.05 0.00 0.03 -0.03 0.00 2 6 0.01 0.06 0.00 0.02 0.05 0.00 0.02 -0.04 0.00 3 6 0.01 -0.06 0.00 -0.02 0.05 0.00 0.02 0.04 0.00 4 6 -0.04 0.02 0.00 0.08 -0.05 0.00 0.03 0.03 0.00 5 1 0.58 -0.28 0.00 0.52 -0.30 0.00 -0.19 0.07 0.00 6 1 0.00 0.10 0.00 0.00 0.11 0.00 0.00 0.49 0.00 7 1 0.00 -0.10 0.00 0.00 0.11 0.00 0.00 -0.49 0.00 8 1 0.58 0.28 0.00 -0.52 -0.30 0.00 -0.19 -0.07 0.00 9 1 -0.22 -0.14 0.00 0.30 0.16 0.00 -0.45 -0.14 0.00 10 1 -0.22 0.14 0.00 -0.30 0.16 0.00 -0.45 0.14 0.00 16 17 18 A A A Frequencies -- 1351.6582 1775.1879 1778.7583 Red. masses -- 1.2903 9.0294 8.1731 Frc consts -- 1.3889 16.7647 15.2360 IR Inten -- 31.9589 0.2067 0.1426 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.01 0.00 0.36 -0.30 0.00 -0.25 0.35 0.00 2 6 0.02 -0.07 0.00 -0.22 0.30 0.00 0.22 -0.31 0.00 3 6 -0.02 -0.07 0.00 0.22 0.30 0.00 0.22 0.31 0.00 4 6 -0.09 0.01 0.00 -0.36 -0.30 0.00 -0.25 -0.35 0.00 5 1 -0.12 0.08 0.00 0.03 -0.22 0.00 0.29 0.05 0.00 6 1 0.01 0.53 0.00 -0.19 0.01 0.00 0.20 0.05 0.00 7 1 -0.01 0.53 0.00 0.19 0.01 0.00 0.20 -0.05 0.00 8 1 0.12 0.08 0.00 -0.03 -0.22 0.00 0.29 -0.05 0.00 9 1 0.42 0.11 0.00 -0.12 0.19 0.00 -0.12 0.18 0.00 10 1 -0.42 0.11 0.00 0.12 0.19 0.00 -0.12 -0.18 0.00 19 20 21 A A A Frequencies -- 2719.5035 2722.1891 2744.3414 Red. masses -- 1.0795 1.0847 1.0823 Frc consts -- 4.7038 4.7357 4.8027 IR Inten -- 31.1723 1.0360 49.1080 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.00 0.00 -0.02 0.00 -0.02 -0.04 0.00 2 6 -0.04 -0.03 0.00 0.04 0.03 0.00 -0.03 -0.02 0.00 3 6 -0.04 0.03 0.00 -0.04 0.03 0.00 -0.03 0.02 0.00 4 6 0.01 -0.02 0.00 0.00 -0.02 0.00 -0.02 0.04 0.00 5 1 -0.16 -0.36 0.00 0.13 0.29 0.00 0.23 0.54 0.00 6 1 0.39 -0.01 0.00 -0.43 0.01 0.00 0.30 -0.01 0.00 7 1 0.39 0.01 0.00 0.43 0.01 0.00 0.30 0.01 0.00 8 1 -0.16 0.36 0.00 -0.13 0.29 0.00 0.23 -0.54 0.00 9 1 0.13 -0.41 0.00 0.14 -0.44 0.00 0.07 -0.24 0.00 10 1 0.13 0.41 0.00 -0.14 -0.44 0.00 0.07 0.24 0.00 22 23 24 A A A Frequencies -- 2753.8042 2782.4865 2789.0489 Red. masses -- 1.0851 1.0552 1.0544 Frc consts -- 4.8484 4.8134 4.8323 IR Inten -- 134.3307 141.5968 74.0658 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.03 0.02 0.00 -0.03 0.04 0.00 -0.03 0.04 0.00 3 6 -0.03 0.02 0.00 -0.03 -0.04 0.00 0.03 0.04 0.00 4 6 -0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.26 -0.58 0.00 -0.02 -0.04 0.00 -0.01 -0.02 0.00 6 1 -0.23 0.00 0.00 0.50 0.02 0.00 0.51 0.02 0.00 7 1 0.23 0.00 0.00 0.50 -0.02 0.00 -0.51 0.02 0.00 8 1 0.26 -0.58 0.00 -0.02 0.04 0.00 0.01 -0.02 0.00 9 1 0.06 -0.20 0.00 -0.18 0.46 0.00 0.17 -0.46 0.00 10 1 -0.06 -0.20 0.00 -0.18 -0.46 0.00 -0.17 -0.46 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 54.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 87.14892 307.78223 394.93116 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) 0.99386 0.28141 0.21931 Rotational constants (GHZ): 20.70870 5.86370 4.56976 1 imaginary frequencies ignored. Zero-point vibrational energy 205891.6 (Joules/Mol) 49.20927 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 407.53 690.26 804.60 979.80 1310.32 (Kelvin) 1349.55 1418.41 1499.35 1502.16 1509.33 1630.11 1825.53 1869.88 1915.03 1944.73 2554.10 2559.23 3912.75 3916.62 3948.49 3962.11 4003.37 4012.81 Zero-point correction= 0.078420 (Hartree/Particle) Thermal correction to Energy= 0.082536 Thermal correction to Enthalpy= 0.083480 Thermal correction to Gibbs Free Energy= 0.052316 Sum of electronic and zero-point Energies= 0.125334 Sum of electronic and thermal Energies= 0.129450 Sum of electronic and thermal Enthalpies= 0.130395 Sum of electronic and thermal Free Energies= 0.099230 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 51.792 14.149 65.592 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 23.875 Vibrational 50.015 8.187 3.833 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 0.864073D-24 -24.063450 -55.408141 Total V=0 0.101660D+13 12.007150 27.647484 Vib (Bot) 0.150168D-35 -35.823422 -82.486477 Vib (Bot) 1 0.677612D+00 -0.169019 -0.389180 Vib (Bot) 2 0.348682D+00 -0.457570 -1.053594 Vib (Bot) 3 0.278136D+00 -0.555743 -1.279646 Vib (V=0) 0.176676D+01 0.247178 0.569148 Vib (V=0) 1 0.134212D+01 0.127790 0.294247 Vib (V=0) 2 0.110957D+01 0.045156 0.103975 Vib (V=0) 3 0.107215D+01 0.030257 0.069669 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.368434D+05 4.566360 10.514432 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000201657 -0.000036407 -0.000000093 2 6 0.000095746 -0.000042906 -0.000000364 3 6 0.000010906 0.000104889 -0.000000206 4 6 -0.000132534 -0.000157035 0.000000589 5 1 0.000101560 0.000034105 -0.000000125 6 1 -0.000002471 0.000050633 0.000000236 7 1 0.000042614 -0.000027408 -0.000000009 8 1 0.000080282 0.000070915 -0.000000105 9 1 -0.000011548 0.000026483 -0.000000032 10 1 0.000017102 -0.000023269 0.000000109 ------------------------------------------------------------------- Cartesian Forces: Max 0.000201657 RMS 0.000067356 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000111991 RMS 0.000045075 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 0.11166 0.11552 0.13746 0.16943 Eigenvalues --- 0.26847 0.26925 0.27677 0.27881 0.28073 Eigenvalues --- 0.28144 0.43041 0.77107 0.78393 Eigenvalue 1 is -9.50D-04 should be greater than 0.000000 Eigenvector: D5 D6 D7 D8 D4 1 0.51723 0.49950 0.49950 0.48176 0.02231 D12 D3 D10 D9 D1 1 0.02231 0.01119 0.01119 -0.00755 -0.00755 Angle between quadratic step and forces= 33.60 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00039840 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 2.52314 0.00011 0.00000 0.00020 0.00020 2.52334 R2 2.77482 0.00002 0.00000 -0.00006 -0.00006 2.77476 R3 2.06886 -0.00009 0.00000 -0.00036 -0.00036 2.06849 R4 2.04176 -0.00005 0.00000 -0.00018 -0.00018 2.04158 R5 2.04231 -0.00001 0.00000 -0.00004 -0.00004 2.04228 R6 2.52314 0.00011 0.00000 0.00021 0.00021 2.52334 R7 2.04176 -0.00005 0.00000 -0.00018 -0.00018 2.04158 R8 2.04231 -0.00001 0.00000 -0.00004 -0.00004 2.04228 R9 2.06886 -0.00009 0.00000 -0.00036 -0.00036 2.06849 A1 2.18698 -0.00003 0.00000 -0.00022 -0.00022 2.18676 A2 2.10163 -0.00005 0.00000 -0.00048 -0.00048 2.10116 A3 1.99458 0.00008 0.00000 0.00069 0.00069 1.99527 A4 2.14740 0.00001 0.00000 0.00011 0.00011 2.14751 A5 2.16076 0.00002 0.00000 0.00023 0.00023 2.16099 A6 1.97502 -0.00003 0.00000 -0.00034 -0.00034 1.97469 A7 2.14740 0.00001 0.00000 0.00011 0.00011 2.14751 A8 2.16076 0.00002 0.00000 0.00023 0.00023 2.16099 A9 1.97503 -0.00003 0.00000 -0.00034 -0.00034 1.97469 A10 2.18698 -0.00003 0.00000 -0.00022 -0.00022 2.18676 A11 1.99458 0.00008 0.00000 0.00069 0.00069 1.99527 A12 2.10163 -0.00005 0.00000 -0.00048 -0.00048 2.10116 D1 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D5 0.00008 0.00000 0.00000 0.00008 0.00008 0.00016 D6 -3.14151 0.00000 0.00000 0.00008 0.00008 -3.14144 D7 -3.14152 0.00000 0.00000 0.00008 0.00008 -3.14144 D8 0.00008 0.00000 0.00000 0.00007 0.00007 0.00015 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 Item Value Threshold Converged? Maximum Force 0.000112 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.001135 0.001800 YES RMS Displacement 0.000398 0.001200 YES Predicted change in Energy=-1.637924D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3352 -DE/DX = 0.0001 ! ! R2 R(1,4) 1.4684 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0948 -DE/DX = -0.0001 ! ! R4 R(2,6) 1.0805 -DE/DX = 0.0 ! ! R5 R(2,10) 1.0807 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3352 -DE/DX = 0.0001 ! ! R7 R(3,7) 1.0805 -DE/DX = 0.0 ! ! R8 R(3,9) 1.0807 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0948 -DE/DX = -0.0001 ! ! A1 A(2,1,4) 125.3046 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.4146 -DE/DX = -0.0001 ! ! A3 A(4,1,5) 114.2808 -DE/DX = 0.0001 ! ! A4 A(1,2,6) 123.0368 -DE/DX = 0.0 ! ! A5 A(1,2,10) 123.8027 -DE/DX = 0.0 ! ! A6 A(6,2,10) 113.1606 -DE/DX = 0.0 ! ! A7 A(4,3,7) 123.0367 -DE/DX = 0.0 ! ! A8 A(4,3,9) 123.8027 -DE/DX = 0.0 ! ! A9 A(7,3,9) 113.1606 -DE/DX = 0.0 ! ! A10 A(1,4,3) 125.3046 -DE/DX = 0.0 ! ! A11 A(1,4,8) 114.2808 -DE/DX = 0.0001 ! ! A12 A(3,4,8) 120.4147 -DE/DX = -0.0001 ! ! D1 D(4,1,2,6) 180.0004 -DE/DX = 0.0 ! ! D2 D(4,1,2,10) 0.0001 -DE/DX = 0.0 ! ! D3 D(5,1,2,6) 0.0005 -DE/DX = 0.0 ! ! D4 D(5,1,2,10) -179.9998 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) 0.0045 -DE/DX = 0.0 ! ! D6 D(2,1,4,8) -179.9955 -DE/DX = 0.0 ! ! D7 D(5,1,4,3) -179.9957 -DE/DX = 0.0 ! ! D8 D(5,1,4,8) 0.0044 -DE/DX = 0.0 ! ! D9 D(7,3,4,1) 180.0 -DE/DX = 0.0 ! ! D10 D(7,3,4,8) 0.0 -DE/DX = 0.0 ! ! D11 D(9,3,4,1) 0.0001 -DE/DX = 0.0 ! ! D12 D(9,3,4,8) -179.9999 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-273|Freq|RPM6|ZDO|C4H6|CYY113|01-Nov-2017|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,-1.4670308657,-0.1969470698,0.0000166569|C,-0.13 75636241,-0.3204130944,0.0001325247|C,-1.6433300507,2.2877764054,-0.00 18439092|C,-2.2011900352,1.0747153332,-0.0009056481|H,-2.1062030445,-1 .0857810351,0.0006392165|H,0.3651932071,-1.2767667682,0.0008194127|H,- 2.2201398108,3.2013776656,-0.0025035318|H,-3.2905336259,0.9656386599,- 0.0007720842|H,-0.5762040209,2.4588168549,-0.0020243837|H,0.5441604206 ,0.5181958385,-0.0004501338||Version=EM64W-G09RevD.01|State=1-A|HF=0.0 469144|RMSD=1.986e-010|RMSF=6.736e-005|ZeroPoint=0.07842|Thermal=0.082 5361|Dipole=-0.0249609,-0.0144105,0.0000097|DipoleDeriv=-0.1852697,-0. 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WHOSE SMALLEST PARTS EXIST OBJECTIVELY IN THE SAME SENSE AS STONES OR TREES EXIST INDEPENDENTLY OF WHETHER WE OBSERVE THEM. THIS, HOWEVER, IS IMPOSSIBLE. -- WERNER HEISENBERG Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 01 10:32:15 2017.