Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6844. 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 30-Jan-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\sss14\Computational 3\Real\Excercise 1\butadiene optim ised.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen freq pm6 geom=connectivity gfprint integral=grid=ultrafi ne pop=full ---------------------------------------------------------------------- 1/11=1,14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.27136 0.58794 0. C -0.87631 3.0042 -0.0012 C -2.27114 3.00412 -0.00168 C -2.96874 1.79592 -0.00068 H -2.80638 -0.33869 0.00044 H -0.34136 3.93088 -0.00126 H -2.82126 3.9564 -0.00263 H -4.06834 1.7961 -0.00086 H -1.20136 0.58791 0.00009 H -0.34126 2.07758 -0.00077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.3948 estimate D2E/DX2 ! ! R2 R(1,5) 1.07 estimate D2E/DX2 ! ! R3 R(1,9) 1.07 estimate D2E/DX2 ! ! R4 R(2,3) 1.3948 estimate D2E/DX2 ! ! R5 R(2,6) 1.07 estimate D2E/DX2 ! ! R6 R(2,10) 1.07 estimate D2E/DX2 ! ! R7 R(3,4) 1.3951 estimate D2E/DX2 ! ! R8 R(3,7) 1.0998 estimate D2E/DX2 ! ! R9 R(4,8) 1.0996 estimate D2E/DX2 ! ! A1 A(4,1,5) 120.0 estimate D2E/DX2 ! ! A2 A(4,1,9) 120.0 estimate D2E/DX2 ! ! A3 A(5,1,9) 120.0 estimate D2E/DX2 ! ! A4 A(3,2,6) 120.0 estimate D2E/DX2 ! ! A5 A(3,2,10) 120.0 estimate D2E/DX2 ! ! A6 A(6,2,10) 120.0 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.0047 estimate D2E/DX2 ! ! A8 A(2,3,7) 120.0113 estimate D2E/DX2 ! ! A9 A(4,3,7) 119.984 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(5,1,4,3) -179.9798 estimate D2E/DX2 ! ! D2 D(5,1,4,8) -0.0056 estimate D2E/DX2 ! ! D3 D(9,1,4,3) 0.0202 estimate D2E/DX2 ! ! D4 D(9,1,4,8) 179.9944 estimate D2E/DX2 ! ! D5 D(6,2,3,4) -179.9563 estimate D2E/DX2 ! ! D6 D(6,2,3,7) 0.031 estimate D2E/DX2 ! ! D7 D(10,2,3,4) 0.0437 estimate D2E/DX2 ! ! D8 D(10,2,3,7) -179.969 estimate D2E/DX2 ! ! D9 D(2,3,4,1) -0.0376 estimate D2E/DX2 ! ! D10 D(2,3,4,8) 179.9881 estimate D2E/DX2 ! ! D11 D(7,3,4,1) 179.975 estimate D2E/DX2 ! ! D12 D(7,3,4,8) 0.0007 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 -2.271357 0.587940 0.000000 2 6 0 -0.876313 3.004200 -0.001199 3 6 0 -2.271138 3.004122 -0.001678 4 6 0 -2.968739 1.795916 -0.000682 5 1 0 -2.806382 -0.338693 0.000438 6 1 0 -0.341365 3.930877 -0.001257 7 1 0 -2.821260 3.956403 -0.002631 8 1 0 -4.068343 1.796099 -0.000862 9 1 0 -1.201357 0.587911 0.000085 10 1 0 -0.341261 2.077582 -0.000774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.790065 0.000000 3 C 2.416183 1.394825 0.000000 4 C 1.394829 2.416236 1.395138 0.000000 5 H 1.070000 3.860065 3.385395 2.140774 0.000000 6 H 3.860065 1.070000 2.140771 3.385433 4.930065 7 H 3.413055 2.165528 1.099761 2.165516 4.295123 8 H 2.165365 3.412999 2.165471 1.099604 2.479896 9 H 1.070000 2.438054 2.642444 2.140774 1.853294 10 H 2.438095 1.070000 2.140771 2.642532 3.451841 6 7 8 9 10 6 H 0.000000 7 H 2.480027 0.000000 8 H 4.295072 2.494420 0.000000 9 H 3.451812 3.737757 3.111162 0.000000 10 H 1.853294 3.111328 3.737696 1.720141 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.395019 -0.565430 0.000041 2 6 0 -1.395045 -0.565414 -0.000056 3 6 0 -0.697553 0.642494 0.000167 4 6 0 0.697585 0.642516 -0.000181 5 1 0 2.465019 -0.565413 0.000100 6 1 0 -2.465045 -0.565343 -0.000495 7 1 0 -1.247181 1.595060 0.000407 8 1 0 1.247239 1.594886 -0.000203 9 1 0 0.860034 -1.492086 0.000152 10 1 0 -0.860107 -1.492096 0.000213 --------------------------------------------------------------------- Rotational constants (GHZ): 18.1632376 6.7151501 4.9026035 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.636204585158 -1.068508700054 0.000077025583 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 -2.636253776249 -1.068477096768 -0.000105044950 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -1.318183260776 1.214137370495 0.000315736198 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 1.318245290441 1.214178684774 -0.000342439986 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 4.658211548130 -1.068476055022 0.000188328818 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 -4.658260567306 -1.068342562479 -0.000934996924 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H7 Shell 7 S 6 bf 19 - 19 -2.356830735485 3.014226846477 0.000769853419 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 2.356940292686 3.013898343910 -0.000384458636 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 1.625229355254 -2.819634380264 0.000287493342 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 -1.625366924723 -2.819653743295 0.000402118908 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 71.2995251638 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) = 0.620974880352E-01 A.U. after 12 cycles NFock= 11 Conv=0.58D-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 -- -1.04501 -0.91136 -0.82046 -0.66684 -0.62939 Alpha occ. eigenvalues -- -0.55129 -0.50624 -0.46064 -0.45226 -0.43584 Alpha occ. eigenvalues -- -0.33412 Alpha virt. eigenvalues -- -0.00290 0.06997 0.17638 0.18073 0.20615 Alpha virt. eigenvalues -- 0.21045 0.21708 0.22307 0.23362 0.23595 Alpha virt. eigenvalues -- 0.24921 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.04501 -0.91136 -0.82046 -0.66684 -0.62939 1 1 C 1S 0.36099 -0.47553 0.36917 0.25035 0.08519 2 1PX -0.11245 -0.01019 0.05455 0.11075 0.37100 3 1PY 0.09964 -0.10557 -0.14757 -0.30747 0.13927 4 1PZ -0.00001 0.00002 0.00001 0.00006 -0.00001 5 2 C 1S 0.36093 0.47565 0.36905 -0.25042 0.08507 6 1PX 0.11245 -0.01016 -0.05454 0.11098 -0.37090 7 1PY 0.09961 0.10557 -0.14757 0.30743 0.13952 8 1PZ 0.00002 0.00001 0.00000 0.00007 -0.00009 9 3 C 1S 0.50573 0.31522 -0.30261 0.31349 0.01499 10 1PX 0.09772 -0.22429 -0.20387 -0.19224 -0.32728 11 1PY -0.10249 -0.10461 -0.24428 0.14175 0.24324 12 1PZ -0.00005 -0.00001 0.00001 0.00008 0.00004 13 4 C 1S 0.50578 -0.31520 -0.30259 -0.31344 0.01479 14 1PX -0.09769 -0.22428 0.20389 -0.19251 0.32715 15 1PY -0.10250 0.10454 -0.24432 -0.14189 0.24320 16 1PZ 0.00006 -0.00002 -0.00003 0.00006 -0.00005 17 5 H 1S 0.11883 -0.23004 0.20636 0.19900 0.28056 18 6 H 1S 0.11881 0.23009 0.20630 -0.19917 0.28043 19 7 H 1S 0.16650 0.15310 -0.19657 0.28508 0.25071 20 8 H 1S 0.16656 -0.15315 -0.19658 -0.28525 0.25056 21 9 H 1S 0.17162 -0.15994 0.25493 0.23275 -0.16658 22 10 H 1S 0.17161 0.16002 0.25488 -0.23270 -0.16673 6 7 8 9 10 O O O O O Eigenvalues -- -0.55129 -0.50624 -0.46064 -0.45226 -0.43584 1 1 C 1S -0.00715 -0.06615 -0.00918 -0.01808 -0.00003 2 1PX -0.07081 0.50449 -0.33834 -0.10558 -0.00002 3 1PY 0.44777 0.00769 -0.02042 -0.41466 -0.00054 4 1PZ -0.00011 0.00006 0.00017 -0.00053 0.41375 5 2 C 1S -0.00715 0.06613 -0.00918 0.01809 0.00004 6 1PX 0.07083 0.50460 0.33803 -0.10620 -0.00063 7 1PY 0.44773 -0.00773 -0.01958 0.41470 0.00069 8 1PZ 0.00001 0.00024 0.00055 -0.00074 0.41374 9 3 C 1S 0.02324 0.05952 -0.02960 -0.05786 -0.00006 10 1PX -0.20039 0.00929 -0.46025 0.01167 0.00044 11 1PY -0.38258 -0.26507 0.09793 -0.36596 -0.00075 12 1PZ -0.00006 0.00005 0.00059 -0.00105 0.57341 13 4 C 1S 0.02325 -0.05953 -0.02951 0.05791 0.00008 14 1PX 0.20040 0.00938 0.46025 0.01075 -0.00023 15 1PY -0.38259 0.26507 0.09858 0.36574 0.00053 16 1PZ -0.00004 0.00002 0.00025 -0.00093 0.57342 17 5 H 1S -0.06131 0.33645 -0.27372 -0.08888 -0.00001 18 6 H 1S -0.06130 -0.33653 -0.27348 0.08941 0.00041 19 7 H 1S -0.15317 -0.14239 0.24093 -0.30414 -0.00069 20 8 H 1S -0.15315 0.14242 0.24147 0.30362 0.00032 21 9 H 1S -0.28314 -0.18328 0.17282 0.28070 0.00031 22 10 H 1S -0.28313 0.18332 0.17220 -0.28104 -0.00061 11 12 13 14 15 O V V V V Eigenvalues -- -0.33412 -0.00290 0.06997 0.17638 0.18073 1 1 C 1S -0.00002 0.00002 -0.00004 -0.06539 0.13267 2 1PX 0.00007 -0.00003 0.00001 0.20184 -0.10549 3 1PY -0.00015 0.00011 0.00001 -0.13859 0.38704 4 1PZ -0.57965 0.57343 0.40495 0.00006 -0.00005 5 2 C 1S -0.00001 -0.00001 -0.00003 0.06506 0.13275 6 1PX -0.00031 -0.00021 0.00014 0.20160 0.10600 7 1PY 0.00003 0.00000 -0.00005 0.13767 0.38731 8 1PZ 0.57966 0.57341 -0.40498 0.00016 -0.00002 9 3 C 1S 0.00003 -0.00005 0.00003 0.14813 -0.07709 10 1PX 0.00016 -0.00011 0.00008 0.59124 0.06039 11 1PY -0.00011 0.00008 -0.00014 0.09943 0.42645 12 1PZ 0.40497 -0.41374 0.57967 -0.00015 0.00016 13 4 C 1S 0.00009 0.00009 0.00006 -0.14800 -0.07766 14 1PX -0.00016 -0.00012 -0.00002 0.59133 -0.05892 15 1PY -0.00003 -0.00004 -0.00008 -0.10053 0.42610 16 1PZ -0.40496 -0.41376 -0.57964 -0.00010 -0.00010 17 5 H 1S 0.00004 0.00002 0.00002 -0.19870 -0.00287 18 6 H 1S 0.00008 -0.00005 0.00007 0.19873 -0.00233 19 7 H 1S -0.00008 -0.00001 0.00007 0.10792 -0.31229 20 8 H 1S -0.00002 -0.00006 0.00000 -0.10706 -0.31230 21 9 H 1S 0.00000 -0.00001 -0.00001 0.05808 0.18036 22 10 H 1S -0.00006 0.00004 -0.00006 -0.05850 0.18024 16 17 18 19 20 V V V V V Eigenvalues -- 0.20615 0.21045 0.21708 0.22307 0.23362 1 1 C 1S 0.21995 -0.22229 -0.00854 0.35776 -0.17669 2 1PX -0.10994 0.34597 -0.02577 0.06240 -0.30441 3 1PY 0.32211 -0.03743 -0.23140 -0.23792 -0.19997 4 1PZ -0.00004 0.00002 0.00006 0.00004 0.00001 5 2 C 1S -0.22048 -0.22165 0.00984 0.35782 -0.17653 6 1PX -0.11079 -0.34568 -0.02442 -0.06216 0.30464 7 1PY -0.32252 -0.03586 0.23063 -0.23831 -0.20021 8 1PZ -0.00001 -0.00015 -0.00003 -0.00004 0.00012 9 3 C 1S 0.49495 0.30331 0.13440 0.11349 0.19944 10 1PX 0.04864 -0.21195 -0.03673 -0.07338 -0.18977 11 1PY -0.16977 -0.05192 0.41906 0.14663 0.09207 12 1PZ -0.00008 0.00002 0.00008 0.00005 -0.00001 13 4 C 1S -0.49403 0.30410 -0.13495 0.11401 0.19979 14 1PX 0.04930 0.21172 -0.03707 0.07345 0.18976 15 1PY 0.16960 -0.05386 -0.41860 0.14742 0.09234 16 1PZ -0.00011 0.00003 -0.00001 -0.00002 0.00003 17 5 H 1S -0.08192 -0.16996 0.03188 -0.31699 0.39575 18 6 H 1S 0.08151 -0.17022 -0.03157 -0.31681 0.39585 19 7 H 1S -0.22240 -0.27483 -0.43820 -0.20861 -0.26927 20 8 H 1S 0.22163 -0.27387 0.43847 -0.20964 -0.26977 21 9 H 1S 0.06148 0.29229 -0.24152 -0.35650 -0.14937 22 10 H 1S -0.06101 0.29314 0.23952 -0.35709 -0.14983 21 22 V V Eigenvalues -- 0.23595 0.24921 1 1 C 1S 0.22422 -0.32138 2 1PX 0.38059 0.15327 3 1PY 0.02697 0.21276 4 1PZ 0.00001 -0.00002 5 2 C 1S -0.22426 0.32144 6 1PX 0.38057 0.15321 7 1PY -0.02690 -0.21267 8 1PZ 0.00013 0.00007 9 3 C 1S -0.10449 0.00075 10 1PX -0.23317 -0.06856 11 1PY 0.04187 0.22104 12 1PZ 0.00003 0.00003 13 4 C 1S 0.10438 -0.00092 14 1PX -0.23326 -0.06870 15 1PY -0.04196 -0.22112 16 1PZ 0.00005 0.00003 17 5 H 1S -0.48271 0.07791 18 6 H 1S 0.48272 -0.07800 19 7 H 1S -0.05996 -0.16120 20 8 H 1S 0.06013 0.16143 21 9 H 1S 0.02194 0.49224 22 10 H 1S -0.02186 -0.49220 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.13499 2 1PX 0.03175 1.10157 3 1PY -0.05888 0.04460 1.05941 4 1PZ 0.00002 -0.00002 0.00001 1.01437 5 2 C 1S -0.03933 0.02718 0.02025 0.00002 1.13498 6 1PX -0.02718 0.01113 0.01456 0.00013 -0.03176 7 1PY 0.02025 -0.01456 -0.05134 0.00003 -0.05888 8 1PZ -0.00004 0.00004 -0.00008 -0.32962 -0.00001 9 3 C 1S -0.00415 0.01640 0.00586 0.00001 0.29311 10 1PX -0.00901 0.02166 -0.01613 0.00002 -0.23974 11 1PY 0.00953 0.00815 0.00716 -0.00002 -0.42804 12 1PZ 0.00001 -0.00002 0.00001 0.00503 -0.00007 13 4 C 1S 0.29309 -0.25441 0.42659 -0.00019 -0.00415 14 1PX 0.23972 -0.08373 0.32910 0.00007 0.00902 15 1PY -0.42806 0.32100 -0.46128 0.00021 0.00953 16 1PZ 0.00007 -0.00007 0.00021 0.94399 -0.00001 17 5 H 1S 0.56899 0.80488 0.00228 0.00001 0.01450 18 6 H 1S 0.01450 -0.00963 -0.00826 0.00000 0.56900 19 7 H 1S 0.04253 -0.03363 0.05642 -0.00003 -0.01145 20 8 H 1S -0.01144 0.00483 -0.02788 0.00005 0.04252 21 9 H 1S 0.56737 -0.40061 -0.69303 0.00009 0.00177 22 10 H 1S 0.00177 -0.02141 -0.00285 -0.00001 0.56737 6 7 8 9 10 6 1PX 1.10157 7 1PY -0.04461 1.05941 8 1PZ -0.00001 0.00000 1.01439 9 3 C 1S 0.25445 0.42661 0.00014 1.10701 10 1PX -0.08376 -0.32912 0.00005 -0.03182 0.99538 11 1PY -0.32101 -0.46123 -0.00026 0.06162 -0.03750 12 1PZ -0.00033 -0.00008 0.94399 0.00003 0.00002 13 4 C 1S -0.01640 0.00585 0.00000 0.28896 0.49254 14 1PX 0.02166 0.01614 0.00004 -0.49255 -0.64529 15 1PY -0.00815 0.00716 0.00003 -0.00595 0.00411 16 1PZ -0.00002 -0.00001 0.00502 0.00011 0.00018 17 5 H 1S 0.00963 -0.00826 0.00001 0.04715 0.06282 18 6 H 1S -0.80488 0.00232 -0.00023 -0.01316 0.00105 19 7 H 1S -0.00483 -0.02790 -0.00001 0.56701 -0.39983 20 8 H 1S 0.03363 0.05642 0.00004 -0.02004 -0.02409 21 9 H 1S 0.02141 -0.00286 0.00000 -0.01830 -0.02156 22 10 H 1S 0.40058 -0.69305 0.00012 0.00029 0.00824 11 12 13 14 15 11 1PY 1.04106 12 1PZ 0.00000 0.98561 13 4 C 1S -0.00595 -0.00009 1.10699 14 1PX -0.00412 0.00013 0.03181 0.99538 15 1PY 0.10043 0.00000 0.06161 0.03749 1.04106 16 1PZ -0.00003 0.32962 -0.00005 0.00000 -0.00001 17 5 H 1S -0.00415 -0.00002 -0.01316 -0.00105 0.01300 18 6 H 1S 0.01300 -0.00002 0.04715 -0.06282 -0.00415 19 7 H 1S 0.69515 0.00012 -0.02004 0.02410 0.00172 20 8 H 1S 0.00172 -0.00001 0.56705 0.39985 0.69510 21 9 H 1S 0.00088 0.00000 0.00029 -0.00824 0.01862 22 10 H 1S 0.01862 0.00003 -0.01830 0.02156 0.00089 16 17 18 19 20 16 1PZ 0.98563 17 5 H 1S 0.00000 0.85544 18 6 H 1S 0.00003 0.00048 0.85544 19 7 H 1S 0.00001 -0.01272 -0.01558 0.85641 20 8 H 1S -0.00006 -0.01557 -0.01271 -0.01312 0.85643 21 9 H 1S -0.00001 -0.01436 -0.00004 0.00859 0.07811 22 10 H 1S -0.00002 -0.00004 -0.01436 0.07812 0.00859 21 22 21 9 H 1S 0.84873 22 10 H 1S 0.07976 0.84873 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.13499 2 1PX 0.00000 1.10157 3 1PY 0.00000 0.00000 1.05941 4 1PZ 0.00000 0.00000 0.00000 1.01437 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.13498 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 1.10157 7 1PY 0.00000 1.05941 8 1PZ 0.00000 0.00000 1.01439 9 3 C 1S 0.00000 0.00000 0.00000 1.10701 10 1PX 0.00000 0.00000 0.00000 0.00000 0.99538 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 1.04106 12 1PZ 0.00000 0.98561 13 4 C 1S 0.00000 0.00000 1.10699 14 1PX 0.00000 0.00000 0.00000 0.99538 15 1PY 0.00000 0.00000 0.00000 0.00000 1.04106 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 0.98563 17 5 H 1S 0.00000 0.85544 18 6 H 1S 0.00000 0.00000 0.85544 19 7 H 1S 0.00000 0.00000 0.00000 0.85641 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.85643 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 0.84873 22 10 H 1S 0.00000 0.84873 Gross orbital populations: 1 1 1 C 1S 1.13499 2 1PX 1.10157 3 1PY 1.05941 4 1PZ 1.01437 5 2 C 1S 1.13498 6 1PX 1.10157 7 1PY 1.05941 8 1PZ 1.01439 9 3 C 1S 1.10701 10 1PX 0.99538 11 1PY 1.04106 12 1PZ 0.98561 13 4 C 1S 1.10699 14 1PX 0.99538 15 1PY 1.04106 16 1PZ 0.98563 17 5 H 1S 0.85544 18 6 H 1S 0.85544 19 7 H 1S 0.85641 20 8 H 1S 0.85643 21 9 H 1S 0.84873 22 10 H 1S 0.84873 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.310338 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.310347 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.129063 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.129063 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.855442 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.855440 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 0.856415 0.000000 0.000000 0.000000 8 H 0.000000 0.856428 0.000000 0.000000 9 H 0.000000 0.000000 0.848731 0.000000 10 H 0.000000 0.000000 0.000000 0.848732 Mulliken charges: 1 1 C -0.310338 2 C -0.310347 3 C -0.129063 4 C -0.129063 5 H 0.144558 6 H 0.144560 7 H 0.143585 8 H 0.143572 9 H 0.151269 10 H 0.151268 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.014512 2 C -0.014519 3 C 0.014523 4 C 0.014509 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1147 Z= 0.0002 Tot= 0.1147 N-N= 7.129952516377D+01 E-N=-1.157453254338D+02 KE=-1.310262738361D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.045013 -1.025205 2 O -0.911357 -0.894833 3 O -0.820465 -0.807934 4 O -0.666842 -0.660703 5 O -0.629385 -0.595240 6 O -0.551292 -0.490976 7 O -0.506241 -0.478811 8 O -0.460639 -0.435322 9 O -0.452262 -0.433917 10 O -0.435839 -0.403495 11 O -0.334117 -0.324879 12 V -0.002897 -0.255453 13 V 0.069970 -0.207058 14 V 0.176381 -0.137070 15 V 0.180728 -0.166916 16 V 0.206151 -0.185660 17 V 0.210452 -0.199070 18 V 0.217078 -0.187771 19 V 0.223075 -0.219212 20 V 0.233616 -0.190239 21 V 0.235950 -0.179398 22 V 0.249207 -0.193956 Total kinetic energy from orbitals=-1.310262738361D+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 -0.044085868 0.046787774 -0.000019371 2 6 -0.062573534 0.014785337 -0.000036851 3 6 0.078539052 0.046145562 0.000015201 4 6 -0.000613596 -0.091096010 0.000004668 5 1 0.003304680 -0.004296166 0.000008284 6 1 0.005372465 -0.000713861 -0.000013317 7 1 0.002509038 -0.004659047 0.000011599 8 1 0.005213981 0.000167990 0.000011498 9 1 0.003872093 -0.007536550 0.000002824 10 1 0.008461689 0.000414970 0.000015466 ------------------------------------------------------------------- Cartesian Forces: Max 0.091096010 RMS 0.028937232 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.064628350 RMS 0.018893712 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 0.02155 0.02155 0.02157 0.02157 Eigenvalues --- 0.02157 0.02157 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.33709 0.33726 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.46436 0.46488 0.46489 RFO step: Lambda=-2.96643641D-02 EMin= 2.15307140D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.19061489 RMS(Int)= 0.00816873 Iteration 2 RMS(Cart)= 0.01096771 RMS(Int)= 0.00001864 Iteration 3 RMS(Cart)= 0.00002356 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 2.63584 -0.04873 0.00000 -0.09853 -0.09853 2.53732 R2 2.02201 0.00207 0.00000 0.00515 0.00515 2.02715 R3 2.02201 0.00387 0.00000 0.00963 0.00963 2.03164 R4 2.63584 -0.04874 0.00000 -0.09855 -0.09855 2.53729 R5 2.02201 0.00207 0.00000 0.00514 0.00514 2.02715 R6 2.02201 0.00387 0.00000 0.00963 0.00963 2.03164 R7 2.63643 0.06463 0.00000 0.13082 0.13082 2.76725 R8 2.07825 -0.00529 0.00000 -0.01442 -0.01442 2.06382 R9 2.07795 -0.00521 0.00000 -0.01421 -0.01421 2.06374 A1 2.09440 0.00167 0.00000 0.00883 0.00883 2.10322 A2 2.09440 0.00678 0.00000 0.03576 0.03576 2.13015 A3 2.09440 -0.00846 0.00000 -0.04459 -0.04459 2.04981 A4 2.09440 0.00167 0.00000 0.00883 0.00883 2.10322 A5 2.09440 0.00678 0.00000 0.03575 0.03575 2.13015 A6 2.09440 -0.00846 0.00000 -0.04458 -0.04458 2.04981 A7 2.09448 0.02897 0.00000 0.11605 0.11605 2.21053 A8 2.09459 -0.01432 0.00000 -0.05716 -0.05716 2.03743 A9 2.09411 -0.01465 0.00000 -0.05889 -0.05889 2.03522 A10 2.09440 0.02898 0.00000 0.11608 0.11608 2.21048 A11 2.09453 -0.01432 0.00000 -0.05712 -0.05712 2.03742 A12 2.09426 -0.01467 0.00000 -0.05897 -0.05897 2.03529 D1 -3.14124 -0.00001 0.00000 -0.00023 -0.00023 -3.14147 D2 -0.00010 0.00000 0.00000 0.00003 0.00003 -0.00006 D3 0.00035 -0.00001 0.00000 -0.00016 -0.00016 0.00020 D4 3.14150 0.00001 0.00000 0.00011 0.00011 -3.14158 D5 -3.14083 -0.00002 0.00000 -0.00032 -0.00032 -3.14115 D6 0.00054 -0.00001 0.00000 -0.00021 -0.00021 0.00033 D7 0.00076 -0.00001 0.00000 -0.00027 -0.00027 0.00049 D8 -3.14105 -0.00001 0.00000 -0.00016 -0.00016 -3.14121 D9 -0.00066 0.00001 0.00000 0.00016 0.00016 -0.00050 D10 3.14138 -0.00001 0.00000 -0.00011 -0.00011 3.14128 D11 3.14116 0.00000 0.00000 0.00005 0.00005 3.14121 D12 0.00001 -0.00001 0.00000 -0.00021 -0.00021 -0.00020 Item Value Threshold Converged? Maximum Force 0.064628 0.000450 NO RMS Force 0.018894 0.000300 NO Maximum Displacement 0.496886 0.001800 NO RMS Displacement 0.185526 0.001200 NO Predicted change in Energy=-1.608237D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.374927 0.487603 -0.000011 2 6 0 -0.841228 3.144076 -0.001258 3 6 0 -2.174860 2.988511 -0.001582 4 6 0 -2.907060 1.720345 -0.000730 5 1 0 -3.007669 -0.378638 0.000471 6 1 0 -0.407437 4.125177 -0.001551 7 1 0 -2.775889 3.900382 -0.002474 8 1 0 -3.997237 1.784871 -0.000855 9 1 0 -1.312202 0.324970 0.000176 10 1 0 -0.169004 2.305059 -0.000744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.067424 0.000000 3 C 2.508899 1.342674 0.000000 4 C 1.342691 2.508919 1.464365 0.000000 5 H 1.072723 4.135575 3.468612 2.101393 0.000000 6 H 4.135573 1.072722 2.101378 3.468621 5.200534 7 H 3.436254 2.077237 1.092129 2.183981 4.285294 8 H 2.077208 3.436253 2.183989 1.092084 2.379079 9 H 1.075098 2.858177 2.799756 2.119114 1.835667 10 H 2.858189 1.075097 2.119095 2.799793 3.906436 6 7 8 9 10 6 H 0.000000 7 H 2.379096 0.000000 8 H 4.285288 2.442761 0.000000 9 H 3.906427 3.863413 3.056260 0.000000 10 H 1.835669 3.056290 3.863413 2.286406 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.533708 -0.508670 0.000040 2 6 0 -1.533716 -0.508660 -0.000053 3 6 0 -0.732178 0.568518 0.000111 4 6 0 0.732187 0.568541 -0.000101 5 1 0 2.600265 -0.393819 -0.000030 6 1 0 -2.600269 -0.393784 -0.000281 7 1 0 -1.221368 1.544960 0.000326 8 1 0 1.221393 1.544925 -0.000224 9 1 0 1.143190 -1.510334 0.000157 10 1 0 -1.143216 -1.510330 0.000077 --------------------------------------------------------------------- Rotational constants (GHZ): 21.3426300 5.7046651 4.5014689 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 70.6250067497 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\sss14\Computational 3\Real\Excercise 1\butadiene optimised.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000004 -0.000002 -0.000004 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) = 0.485603700222E-01 A.U. after 12 cycles NFock= 11 Conv=0.72D-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 -0.000701112 0.015401938 -0.000000470 2 6 -0.013674563 -0.007094183 -0.000005518 3 6 0.006635618 0.002135172 0.000014826 4 6 0.001504423 -0.006838676 -0.000022220 5 1 0.001888580 -0.005916816 0.000004604 6 1 0.006069247 0.001323499 -0.000007680 7 1 -0.006333774 -0.001462613 0.000005384 8 1 -0.001919968 0.006221921 -0.000000019 9 1 0.001710840 -0.004576804 -0.000000413 10 1 0.004820709 0.000806562 0.000011506 ------------------------------------------------------------------- Cartesian Forces: Max 0.015401938 RMS 0.005106322 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008590680 RMS 0.003642355 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= -1.35D-02 DEPred=-1.61D-02 R= 8.42D-01 TightC=F SS= 1.41D+00 RLast= 2.90D-01 DXNew= 5.0454D-01 8.7098D-01 Trust test= 8.42D-01 RLast= 2.90D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02153 0.02155 0.02155 0.02157 0.02157 Eigenvalues --- 0.02157 0.02157 0.14645 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16161 0.22000 0.25542 Eigenvalues --- 0.33717 0.33874 0.36818 0.37230 0.37230 Eigenvalues --- 0.37239 0.45168 0.46489 0.50167 RFO step: Lambda=-2.08695207D-03 EMin= 2.15307141D-02 Quartic linear search produced a step of -0.02975. Iteration 1 RMS(Cart)= 0.02738771 RMS(Int)= 0.00042416 Iteration 2 RMS(Cart)= 0.00041685 RMS(Int)= 0.00000116 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000116 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53732 -0.00336 0.00293 -0.01661 -0.01368 2.52364 R2 2.02715 0.00366 -0.00015 0.00999 0.00984 2.03699 R3 2.03164 0.00238 -0.00029 0.00711 0.00682 2.03846 R4 2.53729 -0.00334 0.00293 -0.01658 -0.01365 2.52364 R5 2.02715 0.00366 -0.00015 0.00999 0.00984 2.03699 R6 2.03164 0.00238 -0.00029 0.00711 0.00683 2.03847 R7 2.76725 -0.00496 -0.00389 0.00249 -0.00140 2.76585 R8 2.06382 0.00226 0.00043 0.00508 0.00551 2.06933 R9 2.06374 0.00228 0.00042 0.00515 0.00557 2.06931 A1 2.10322 0.00389 -0.00026 0.02409 0.02383 2.12705 A2 2.13015 0.00239 -0.00106 0.01762 0.01656 2.14671 A3 2.04981 -0.00628 0.00133 -0.04172 -0.04039 2.00942 A4 2.10322 0.00389 -0.00026 0.02409 0.02383 2.12705 A5 2.13015 0.00239 -0.00106 0.01763 0.01657 2.14671 A6 2.04981 -0.00628 0.00133 -0.04172 -0.04040 2.00942 A7 2.21053 -0.00460 -0.00345 -0.00906 -0.01251 2.19802 A8 2.03743 0.00859 0.00170 0.04223 0.04393 2.08136 A9 2.03522 -0.00399 0.00175 -0.03317 -0.03142 2.00380 A10 2.21048 -0.00460 -0.00345 -0.00903 -0.01249 2.19799 A11 2.03742 0.00859 0.00170 0.04225 0.04395 2.08137 A12 2.03529 -0.00399 0.00175 -0.03322 -0.03146 2.00383 D1 -3.14147 0.00000 0.00001 -0.00015 -0.00015 3.14157 D2 -0.00006 0.00000 0.00000 0.00008 0.00008 0.00001 D3 0.00020 -0.00001 0.00000 -0.00023 -0.00023 -0.00003 D4 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14159 D5 -3.14115 -0.00001 0.00001 -0.00038 -0.00037 -3.14152 D6 0.00033 -0.00001 0.00001 -0.00027 -0.00027 0.00007 D7 0.00049 -0.00001 0.00001 -0.00044 -0.00043 0.00006 D8 -3.14121 -0.00001 0.00000 -0.00033 -0.00032 -3.14154 D9 -0.00050 0.00000 0.00000 0.00017 0.00016 -0.00034 D10 3.14128 0.00000 0.00000 -0.00007 -0.00006 3.14122 D11 3.14121 0.00000 0.00000 0.00005 0.00005 3.14126 D12 -0.00020 0.00000 0.00001 -0.00018 -0.00017 -0.00037 Item Value Threshold Converged? Maximum Force 0.008591 0.000450 NO RMS Force 0.003642 0.000300 NO Maximum Displacement 0.073015 0.001800 NO RMS Displacement 0.027463 0.001200 NO Predicted change in Energy=-1.076131D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.368918 0.505082 -0.000055 2 6 0 -0.853360 3.130134 -0.001236 3 6 0 -2.181648 2.991999 -0.001542 4 6 0 -2.913464 1.724466 -0.000795 5 1 0 -2.972696 -0.387881 0.000495 6 1 0 -0.381943 4.099514 -0.001769 7 1 0 -2.812718 3.886912 -0.002422 8 1 0 -4.004010 1.823508 -0.000834 9 1 0 -1.303294 0.337575 0.000033 10 1 0 -0.175461 2.291046 -0.000435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.031141 0.000000 3 C 2.493958 1.335451 0.000000 4 C 1.335450 2.493979 1.463624 0.000000 5 H 1.077929 4.107069 3.471217 2.113177 0.000000 6 H 4.107068 1.077930 2.113180 3.471232 5.181575 7 H 3.410826 2.100428 1.095043 2.164792 4.277786 8 H 2.100422 3.410845 2.164803 1.095034 2.440052 9 H 1.078709 2.828574 2.795975 2.125116 1.820216 10 H 2.828590 1.078710 2.125117 2.796010 3.873135 6 7 8 9 10 6 H 0.000000 7 H 2.440055 0.000000 8 H 4.277800 2.382606 0.000000 9 H 3.873122 3.856963 3.082510 0.000000 10 H 1.820217 3.082518 3.856991 2.255673 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.515564 -0.508851 0.000047 2 6 0 -1.515576 -0.508840 -0.000053 3 6 0 -0.731805 0.572425 0.000071 4 6 0 0.731819 0.572431 -0.000058 5 1 0 2.590782 -0.432445 -0.000085 6 1 0 -2.590793 -0.432411 -0.000011 7 1 0 -1.191289 1.566403 0.000286 8 1 0 1.191318 1.566393 -0.000296 9 1 0 1.127819 -1.515463 0.000272 10 1 0 -1.127853 -1.515461 -0.000213 --------------------------------------------------------------------- Rotational constants (GHZ): 21.0404122 5.8133638 4.5548742 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 70.7175113284 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\sss14\Computational 3\Real\Excercise 1\butadiene optimised.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) = 0.471671709073E-01 A.U. after 10 cycles NFock= 9 Conv=0.82D-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 0.000430062 0.002906081 -0.000002519 2 6 -0.002304020 -0.001828068 0.000001206 3 6 -0.000325894 0.002929687 -0.000004680 4 6 -0.002691626 -0.001183093 0.000003545 5 1 0.001295074 -0.002433732 0.000001152 6 1 0.002754639 0.000094998 -0.000000815 7 1 -0.001602958 -0.000514008 0.000001391 8 1 -0.000359565 0.001646996 -0.000002103 9 1 0.000592451 -0.002212565 0.000001116 10 1 0.002211837 0.000593704 0.000001708 ------------------------------------------------------------------- Cartesian Forces: Max 0.002929687 RMS 0.001482998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003076732 RMS 0.001450096 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= -1.39D-03 DEPred=-1.08D-03 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 1.09D-01 DXNew= 8.4853D-01 3.2620D-01 Trust test= 1.29D+00 RLast= 1.09D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02153 0.02155 0.02155 0.02157 0.02157 Eigenvalues --- 0.02157 0.02157 0.09662 0.16000 0.16000 Eigenvalues --- 0.16000 0.16023 0.16569 0.22000 0.24109 Eigenvalues --- 0.33716 0.33771 0.36464 0.37230 0.37230 Eigenvalues --- 0.37237 0.46489 0.48810 0.52148 RFO step: Lambda=-2.13396401D-04 EMin= 2.15307139D-02 Quartic linear search produced a step of 0.45720. Iteration 1 RMS(Cart)= 0.01649973 RMS(Int)= 0.00019278 Iteration 2 RMS(Cart)= 0.00020753 RMS(Int)= 0.00000039 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52364 0.00253 -0.00626 0.00941 0.00315 2.52679 R2 2.03699 0.00129 0.00450 0.00145 0.00595 2.04294 R3 2.03846 0.00093 0.00312 0.00136 0.00448 2.04295 R4 2.52364 0.00253 -0.00624 0.00938 0.00314 2.52678 R5 2.03699 0.00129 0.00450 0.00145 0.00595 2.04294 R6 2.03847 0.00093 0.00312 0.00136 0.00448 2.04295 R7 2.76585 0.00147 -0.00064 0.00997 0.00933 2.77518 R8 2.06933 0.00050 0.00252 -0.00047 0.00204 2.07138 R9 2.06931 0.00051 0.00255 -0.00048 0.00207 2.07138 A1 2.12705 0.00189 0.01090 0.00818 0.01908 2.14613 A2 2.14671 0.00119 0.00757 0.00570 0.01327 2.15999 A3 2.00942 -0.00308 -0.01847 -0.01388 -0.03235 1.97707 A4 2.12705 0.00189 0.01090 0.00818 0.01908 2.14613 A5 2.14671 0.00119 0.00757 0.00570 0.01327 2.15999 A6 2.00942 -0.00308 -0.01847 -0.01388 -0.03235 1.97707 A7 2.19802 -0.00172 -0.00572 -0.00225 -0.00797 2.19005 A8 2.08136 0.00252 0.02009 0.00169 0.02177 2.10314 A9 2.00380 -0.00080 -0.01437 0.00056 -0.01380 1.99000 A10 2.19799 -0.00172 -0.00571 -0.00223 -0.00794 2.19005 A11 2.08137 0.00252 0.02009 0.00168 0.02178 2.10315 A12 2.00383 -0.00080 -0.01438 0.00055 -0.01384 1.98999 D1 3.14157 0.00000 -0.00007 0.00012 0.00005 -3.14157 D2 0.00001 0.00000 0.00003 -0.00006 -0.00002 -0.00001 D3 -0.00003 0.00000 -0.00010 0.00012 0.00002 -0.00002 D4 -3.14159 0.00000 0.00000 -0.00005 -0.00005 3.14155 D5 -3.14152 0.00000 -0.00017 0.00006 -0.00011 3.14156 D6 0.00007 0.00000 -0.00012 0.00000 -0.00012 -0.00005 D7 0.00006 0.00000 -0.00020 0.00010 -0.00010 -0.00004 D8 -3.14154 0.00000 -0.00015 0.00004 -0.00011 3.14154 D9 -0.00034 0.00000 0.00007 -0.00013 -0.00005 -0.00039 D10 3.14122 0.00000 -0.00003 0.00004 0.00001 3.14123 D11 3.14126 0.00000 0.00002 -0.00007 -0.00005 3.14121 D12 -0.00037 0.00000 -0.00008 0.00010 0.00002 -0.00035 Item Value Threshold Converged? Maximum Force 0.003077 0.000450 NO RMS Force 0.001450 0.000300 NO Maximum Displacement 0.044188 0.001800 NO RMS Displacement 0.016521 0.001200 NO Predicted change in Energy=-2.589888D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.368197 0.510659 -0.000065 2 6 0 -0.857843 3.126723 -0.001224 3 6 0 -2.188844 2.999009 -0.001539 4 6 0 -2.923116 1.727192 -0.000767 5 1 0 -2.949313 -0.400952 0.000471 6 1 0 -0.358938 4.085797 -0.001855 7 1 0 -2.832850 3.885996 -0.002425 8 1 0 -4.013278 1.841416 -0.000830 9 1 0 -1.301138 0.337105 -0.000008 10 1 0 -0.173997 2.289410 -0.000318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.020755 0.000000 3 C 2.494806 1.337115 0.000000 4 C 1.337119 2.494803 1.468562 0.000000 5 H 1.081079 4.101066 3.483971 2.128306 0.000000 6 H 4.101065 1.081078 2.128301 3.483967 5.180827 7 H 3.407170 2.115928 1.096125 2.160691 4.288531 8 H 2.115940 3.407167 2.160690 1.096130 2.481983 9 H 1.081082 2.824621 2.806023 2.136155 1.805882 10 H 2.824619 1.081082 2.136151 2.806020 3.865285 6 7 8 9 10 6 H 0.000000 7 H 2.481967 0.000000 8 H 4.288526 2.360873 0.000000 9 H 3.865286 3.865330 3.101396 0.000000 10 H 1.805882 3.101385 3.865331 2.254317 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.510379 -0.510641 0.000056 2 6 0 -1.510376 -0.510643 -0.000057 3 6 0 -0.734282 0.578189 0.000074 4 6 0 0.734280 0.578192 -0.000079 5 1 0 2.590415 -0.463177 -0.000047 6 1 0 -2.590412 -0.463180 0.000096 7 1 0 -1.180442 1.579404 0.000303 8 1 0 1.180431 1.579416 -0.000297 9 1 0 1.127161 -1.521523 0.000311 10 1 0 -1.127156 -1.521523 -0.000329 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7154014 5.8368077 4.5537384 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 70.6498501718 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\sss14\Computational 3\Real\Excercise 1\butadiene optimised.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000003 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.469348654165E-01 A.U. after 10 cycles NFock= 9 Conv=0.44D-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 -0.001064473 0.002339529 -0.000003557 2 6 -0.002552475 -0.000248045 -0.000000530 3 6 0.001744245 0.000258755 0.000000304 4 6 0.000648054 -0.001644243 0.000001327 5 1 0.000318444 0.000381930 0.000000355 6 1 -0.000170959 -0.000466405 0.000001322 7 1 0.000870094 -0.000355374 -0.000000586 8 1 0.000745533 -0.000577182 0.000001386 9 1 -0.000342516 0.000028927 0.000000976 10 1 -0.000195947 0.000282108 -0.000000998 ------------------------------------------------------------------- Cartesian Forces: Max 0.002552475 RMS 0.000854761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002954105 RMS 0.000818659 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= -2.32D-04 DEPred=-2.59D-04 R= 8.97D-01 TightC=F SS= 1.41D+00 RLast= 6.97D-02 DXNew= 8.4853D-01 2.0907D-01 Trust test= 8.97D-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 0.02155 0.02155 0.02157 0.02157 Eigenvalues --- 0.02157 0.02157 0.08663 0.16000 0.16000 Eigenvalues --- 0.16000 0.16025 0.17061 0.22000 0.23833 Eigenvalues --- 0.33717 0.34210 0.36760 0.37230 0.37230 Eigenvalues --- 0.37239 0.46489 0.50740 0.55998 RFO step: Lambda=-4.45231519D-05 EMin= 2.15307116D-02 Quartic linear search produced a step of -0.09081. Iteration 1 RMS(Cart)= 0.00587723 RMS(Int)= 0.00000880 Iteration 2 RMS(Cart)= 0.00001027 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 2.52679 -0.00295 -0.00029 -0.00548 -0.00577 2.52102 R2 2.04294 -0.00049 -0.00054 -0.00025 -0.00079 2.04215 R3 2.04295 -0.00034 -0.00041 -0.00011 -0.00052 2.04243 R4 2.52678 -0.00295 -0.00029 -0.00547 -0.00575 2.52103 R5 2.04294 -0.00049 -0.00054 -0.00025 -0.00079 2.04215 R6 2.04295 -0.00034 -0.00041 -0.00011 -0.00052 2.04243 R7 2.77518 -0.00061 -0.00085 0.00049 -0.00035 2.77483 R8 2.07138 -0.00080 -0.00019 -0.00190 -0.00209 2.06929 R9 2.07138 -0.00080 -0.00019 -0.00190 -0.00209 2.06929 A1 2.14613 0.00007 -0.00173 0.00358 0.00185 2.14798 A2 2.15999 -0.00001 -0.00121 0.00217 0.00096 2.16095 A3 1.97707 -0.00006 0.00294 -0.00575 -0.00281 1.97426 A4 2.14613 0.00007 -0.00173 0.00358 0.00185 2.14798 A5 2.15999 -0.00001 -0.00121 0.00217 0.00096 2.16095 A6 1.97707 -0.00006 0.00294 -0.00575 -0.00281 1.97426 A7 2.19005 -0.00065 0.00072 -0.00405 -0.00332 2.18673 A8 2.10314 -0.00019 -0.00198 0.00193 -0.00004 2.10309 A9 1.99000 0.00084 0.00125 0.00211 0.00337 1.99336 A10 2.19005 -0.00065 0.00072 -0.00404 -0.00332 2.18673 A11 2.10315 -0.00019 -0.00198 0.00193 -0.00005 2.10310 A12 1.98999 0.00084 0.00126 0.00211 0.00337 1.99336 D1 -3.14157 0.00000 0.00000 -0.00002 -0.00002 3.14159 D2 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00002 D3 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00001 D4 3.14155 0.00000 0.00000 0.00004 0.00004 3.14159 D5 3.14156 0.00000 0.00001 0.00003 0.00004 -3.14159 D6 -0.00005 0.00000 0.00001 0.00002 0.00003 -0.00002 D7 -0.00004 0.00000 0.00001 0.00002 0.00002 -0.00001 D8 3.14154 0.00000 0.00001 0.00001 0.00002 3.14156 D9 -0.00039 0.00000 0.00000 -0.00002 -0.00001 -0.00041 D10 3.14123 0.00000 0.00000 -0.00002 -0.00002 3.14120 D11 3.14121 0.00000 0.00000 -0.00001 -0.00001 3.14120 D12 -0.00035 0.00000 0.00000 -0.00002 -0.00002 -0.00037 Item Value Threshold Converged? Maximum Force 0.002954 0.000450 NO RMS Force 0.000819 0.000300 NO Maximum Displacement 0.015080 0.001800 NO RMS Displacement 0.005876 0.001200 NO Predicted change in Energy=-2.462171D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.366638 0.516080 -0.000080 2 6 0 -0.861752 3.122662 -0.001226 3 6 0 -2.190139 2.999649 -0.001548 4 6 0 -2.924316 1.727992 -0.000773 5 1 0 -2.942812 -0.398168 0.000483 6 1 0 -0.358092 4.078774 -0.001824 7 1 0 -2.830511 3.887901 -0.002437 8 1 0 -4.013755 1.838429 -0.000815 9 1 0 -1.299442 0.345085 -0.000006 10 1 0 -0.180055 2.283952 -0.000333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.009809 0.000000 3 C 2.489833 1.334071 0.000000 4 C 1.334068 2.489834 1.468376 0.000000 5 H 1.080659 4.089872 3.480183 2.126240 0.000000 6 H 4.089872 1.080660 2.126243 3.480184 5.169506 7 H 3.403581 2.112251 1.095020 2.161945 4.287540 8 H 2.112251 3.403583 2.161945 1.095022 2.479776 9 H 1.080808 2.811851 2.800010 2.133694 1.803632 10 H 2.811853 1.080808 2.133697 2.800011 3.850531 6 7 8 9 10 6 H 0.000000 7 H 2.479776 0.000000 8 H 4.287543 2.366517 0.000000 9 H 3.850530 3.859498 3.097995 0.000000 10 H 1.803632 3.097995 3.859501 2.238802 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.504904 -0.510217 0.000062 2 6 0 -1.504905 -0.510217 -0.000058 3 6 0 -0.734187 0.578699 0.000078 4 6 0 0.734188 0.578697 -0.000079 5 1 0 2.584752 -0.468352 -0.000066 6 1 0 -2.584753 -0.468351 0.000066 7 1 0 -1.183258 1.577400 0.000311 8 1 0 1.183260 1.577401 -0.000316 9 1 0 1.119400 -1.519936 0.000299 10 1 0 -1.119402 -1.519937 -0.000315 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7234255 5.8693506 4.5739133 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 70.7147212644 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\sss14\Computational 3\Real\Excercise 1\butadiene optimised.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) = 0.469187123837E-01 A.U. after 9 cycles NFock= 8 Conv=0.91D-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 0.000489206 -0.001512007 0.000002503 2 6 0.001551130 0.000332095 0.000000977 3 6 -0.001603212 0.000107299 -0.000000505 4 6 -0.000897222 0.001338205 -0.000001102 5 1 0.000057859 0.000073398 -0.000000706 6 1 -0.000034837 -0.000086902 0.000000130 7 1 0.000231159 -0.000020169 -0.000000651 8 1 0.000134060 -0.000190341 0.000000445 9 1 0.000022222 -0.000044853 -0.000000711 10 1 0.000049635 0.000003275 -0.000000379 ------------------------------------------------------------------- Cartesian Forces: Max 0.001603212 RMS 0.000587365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001585606 RMS 0.000404489 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= -1.62D-05 DEPred=-2.46D-05 R= 6.56D-01 TightC=F SS= 1.41D+00 RLast= 1.21D-02 DXNew= 8.4853D-01 3.6273D-02 Trust test= 6.56D-01 RLast= 1.21D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.02153 0.02155 0.02155 0.02157 0.02157 Eigenvalues --- 0.02157 0.02157 0.09274 0.15824 0.16000 Eigenvalues --- 0.16000 0.16000 0.16055 0.22000 0.23348 Eigenvalues --- 0.33480 0.33717 0.36610 0.37230 0.37230 Eigenvalues --- 0.37237 0.46489 0.50860 0.81411 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-6.32435279D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.74229 0.25771 Iteration 1 RMS(Cart)= 0.00096969 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52102 0.00159 0.00149 0.00063 0.00212 2.52314 R2 2.04215 -0.00009 0.00020 -0.00060 -0.00039 2.04176 R3 2.04243 0.00003 0.00013 -0.00025 -0.00012 2.04231 R4 2.52103 0.00158 0.00148 0.00063 0.00211 2.52314 R5 2.04215 -0.00009 0.00020 -0.00060 -0.00039 2.04176 R6 2.04243 0.00003 0.00013 -0.00025 -0.00012 2.04231 R7 2.77483 0.00039 0.00009 -0.00010 -0.00001 2.77482 R8 2.06929 -0.00015 0.00054 -0.00097 -0.00044 2.06885 R9 2.06929 -0.00015 0.00054 -0.00098 -0.00044 2.06885 A1 2.14798 -0.00001 -0.00048 -0.00010 -0.00058 2.14740 A2 2.16095 0.00005 -0.00025 0.00006 -0.00018 2.16076 A3 1.97426 -0.00003 0.00072 0.00004 0.00077 1.97503 A4 2.14798 -0.00001 -0.00048 -0.00010 -0.00058 2.14740 A5 2.16095 0.00005 -0.00025 0.00006 -0.00019 2.16076 A6 1.97426 -0.00003 0.00072 0.00004 0.00077 1.97502 A7 2.18673 0.00009 0.00086 -0.00061 0.00025 2.18698 A8 2.10309 -0.00023 0.00001 -0.00148 -0.00147 2.10163 A9 1.99336 0.00013 -0.00087 0.00208 0.00122 1.99458 A10 2.18673 0.00009 0.00086 -0.00061 0.00025 2.18698 A11 2.10310 -0.00023 0.00001 -0.00148 -0.00147 2.10163 A12 1.99336 0.00013 -0.00087 0.00209 0.00122 1.99458 D1 3.14159 0.00000 0.00001 0.00001 0.00001 -3.14158 D2 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D3 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 D4 3.14159 0.00000 -0.00001 -0.00001 -0.00002 3.14157 D5 -3.14159 0.00000 -0.00001 0.00001 0.00000 -3.14159 D6 -0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00001 D7 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 D8 3.14156 0.00000 0.00000 0.00002 0.00001 3.14157 D9 -0.00041 0.00000 0.00000 -0.00001 -0.00001 -0.00042 D10 3.14120 0.00000 0.00001 -0.00002 -0.00001 3.14119 D11 3.14120 0.00000 0.00000 -0.00001 -0.00001 3.14119 D12 -0.00037 0.00000 0.00000 -0.00002 -0.00002 -0.00039 Item Value Threshold Converged? Maximum Force 0.001586 0.000450 NO RMS Force 0.000404 0.000300 NO Maximum Displacement 0.002168 0.001800 NO RMS Displacement 0.000970 0.001200 YES Predicted change in Energy=-3.942414D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.366818 0.515126 -0.000073 2 6 0 -0.861017 3.123294 -0.001221 3 6 0 -2.190486 2.999847 -0.001549 4 6 0 -2.924662 1.728194 -0.000769 5 1 0 -2.943639 -0.398468 0.000480 6 1 0 -0.358247 4.079641 -0.001823 7 1 0 -2.829642 3.888691 -0.002452 8 1 0 -4.014004 1.837282 -0.000804 9 1 0 -1.299694 0.344071 -0.000020 10 1 0 -0.179305 2.284676 -0.000327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.011641 0.000000 3 C 2.490971 1.335188 0.000000 4 C 1.335188 2.490971 1.468372 0.000000 5 H 1.080452 4.091470 3.480774 2.126747 0.000000 6 H 4.091470 1.080452 2.126747 3.480774 5.170853 7 H 3.405166 2.112183 1.094790 2.162586 4.288675 8 H 2.112184 3.405166 2.162585 1.094790 2.478762 9 H 1.080746 2.813631 2.801189 2.134553 1.803863 10 H 2.813631 1.080746 2.134554 2.801188 3.852377 6 7 8 9 10 6 H 0.000000 7 H 2.478761 0.000000 8 H 4.288675 2.368753 0.000000 9 H 3.852377 3.860709 3.097928 0.000000 10 H 1.803863 3.097927 3.860709 2.240808 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.505820 -0.510564 0.000060 2 6 0 -1.505820 -0.510564 -0.000061 3 6 0 -0.734186 0.579072 0.000081 4 6 0 0.734186 0.579072 -0.000081 5 1 0 2.585426 -0.467811 -0.000059 6 1 0 -2.585426 -0.467811 0.000066 7 1 0 -1.184377 1.577016 0.000326 8 1 0 1.184377 1.577017 -0.000325 9 1 0 1.120404 -1.520251 0.000319 10 1 0 -1.120404 -1.520251 -0.000318 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7087025 5.8636983 4.5697634 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 70.7007372762 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\sss14\Computational 3\Real\Excercise 1\butadiene optimised.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.469143530940E-01 A.U. after 9 cycles NFock= 8 Conv=0.17D-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 0.000011140 -0.000104808 -0.000000930 2 6 0.000095923 0.000042746 0.000000194 3 6 -0.000201239 0.000035917 -0.000000401 4 6 -0.000132427 0.000156921 0.000000445 5 1 0.000042559 0.000027295 0.000000187 6 1 -0.000002380 -0.000050512 0.000000186 7 1 0.000100822 -0.000033773 -0.000000311 8 1 0.000080012 -0.000070535 0.000000396 9 1 -0.000011542 -0.000026502 0.000000213 10 1 0.000017133 0.000023252 0.000000022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000201239 RMS 0.000067219 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000112115 RMS 0.000044967 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= -4.36D-06 DEPred=-3.94D-06 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 4.35D-03 DXNew= 8.4853D-01 1.3061D-02 Trust test= 1.11D+00 RLast= 4.35D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.02153 0.02155 0.02155 0.02157 0.02157 Eigenvalues --- 0.02157 0.02157 0.09415 0.13380 0.16000 Eigenvalues --- 0.16000 0.16000 0.16031 0.22000 0.23447 Eigenvalues --- 0.32348 0.33717 0.36334 0.37227 0.37230 Eigenvalues --- 0.37230 0.46489 0.52370 0.79196 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-1.35185693D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.32865 -0.24235 -0.08631 Iteration 1 RMS(Cart)= 0.00040978 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 0.00021 2.52334 R2 2.04176 -0.00005 -0.00020 0.00002 -0.00018 2.04158 R3 2.04231 -0.00001 -0.00008 0.00004 -0.00004 2.04227 R4 2.52314 0.00011 0.00020 0.00001 0.00020 2.52334 R5 2.04176 -0.00005 -0.00020 0.00002 -0.00018 2.04158 R6 2.04231 -0.00001 -0.00008 0.00004 -0.00004 2.04227 R7 2.77482 0.00002 -0.00003 0.00000 -0.00003 2.77479 R8 2.06885 -0.00009 -0.00032 -0.00005 -0.00037 2.06848 R9 2.06885 -0.00009 -0.00032 -0.00005 -0.00037 2.06848 A1 2.14740 0.00001 -0.00003 0.00013 0.00010 2.14750 A2 2.16076 0.00002 0.00002 0.00017 0.00019 2.16096 A3 1.97503 -0.00003 0.00001 -0.00030 -0.00029 1.97473 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 0.00001 -0.00030 -0.00029 1.97473 A7 2.18698 -0.00003 -0.00020 -0.00004 -0.00024 2.18673 A8 2.10163 -0.00005 -0.00049 0.00006 -0.00043 2.10120 A9 1.99458 0.00008 0.00069 -0.00002 0.00067 1.99525 A10 2.18698 -0.00003 -0.00020 -0.00004 -0.00024 2.18673 A11 2.10163 -0.00005 -0.00049 0.00006 -0.00043 2.10120 A12 1.99458 0.00008 0.00069 -0.00002 0.00067 1.99525 D1 -3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14159 D2 0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00002 D3 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 D4 3.14157 0.00000 0.00000 0.00001 0.00001 3.14158 D5 -3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D6 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 D7 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D8 3.14157 0.00000 0.00001 -0.00001 0.00000 3.14157 D9 -0.00042 0.00000 0.00000 -0.00002 -0.00003 -0.00044 D10 3.14119 0.00000 -0.00001 -0.00002 -0.00003 3.14116 D11 3.14119 0.00000 0.00000 -0.00002 -0.00002 3.14117 D12 -0.00039 0.00000 -0.00001 -0.00001 -0.00002 -0.00041 Item Value Threshold Converged? Maximum Force 0.000112 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.001093 0.001800 YES RMS Displacement 0.000410 0.001200 YES Predicted change in Energy=-1.526027D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.3352 -DE/DX = 0.0001 ! ! R2 R(1,5) 1.0805 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0807 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3352 -DE/DX = 0.0001 ! ! R5 R(2,6) 1.0805 -DE/DX = 0.0 ! ! R6 R(2,10) 1.0807 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4684 -DE/DX = 0.0 ! ! R8 R(3,7) 1.0948 -DE/DX = -0.0001 ! ! R9 R(4,8) 1.0948 -DE/DX = -0.0001 ! ! A1 A(4,1,5) 123.0367 -DE/DX = 0.0 ! ! A2 A(4,1,9) 123.8026 -DE/DX = 0.0 ! ! A3 A(5,1,9) 113.1606 -DE/DX = 0.0 ! ! A4 A(3,2,6) 123.0367 -DE/DX = 0.0 ! ! A5 A(3,2,10) 123.8027 -DE/DX = 0.0 ! ! A6 A(6,2,10) 113.1606 -DE/DX = 0.0 ! ! A7 A(2,3,4) 125.3045 -DE/DX = 0.0 ! ! A8 A(2,3,7) 120.4145 -DE/DX = -0.0001 ! ! A9 A(4,3,7) 114.281 -DE/DX = 0.0001 ! ! A10 A(1,4,3) 125.3046 -DE/DX = 0.0 ! ! A11 A(1,4,8) 120.4145 -DE/DX = -0.0001 ! ! A12 A(3,4,8) 114.281 -DE/DX = 0.0001 ! ! D1 D(5,1,4,3) 180.0005 -DE/DX = 0.0 ! ! D2 D(5,1,4,8) -0.0002 -DE/DX = 0.0 ! ! D3 D(9,1,4,3) -0.0004 -DE/DX = 0.0 ! ! D4 D(9,1,4,8) 179.9988 -DE/DX = 0.0 ! ! D5 D(6,2,3,4) -179.9999 -DE/DX = 0.0 ! ! D6 D(6,2,3,7) -0.0007 -DE/DX = 0.0 ! ! D7 D(10,2,3,4) -0.0003 -DE/DX = 0.0 ! ! D8 D(10,2,3,7) 179.999 -DE/DX = 0.0 ! ! D9 D(2,3,4,1) -0.0238 -DE/DX = 0.0 ! ! D10 D(2,3,4,8) 179.9769 -DE/DX = 0.0 ! ! D11 D(7,3,4,1) 179.9769 -DE/DX = 0.0 ! ! D12 D(7,3,4,8) -0.0224 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.366818 0.515126 -0.000073 2 6 0 -0.861017 3.123294 -0.001221 3 6 0 -2.190486 2.999847 -0.001549 4 6 0 -2.924662 1.728194 -0.000769 5 1 0 -2.943639 -0.398468 0.000480 6 1 0 -0.358247 4.079641 -0.001823 7 1 0 -2.829642 3.888691 -0.002452 8 1 0 -4.014004 1.837282 -0.000804 9 1 0 -1.299694 0.344071 -0.000020 10 1 0 -0.179305 2.284676 -0.000327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.011641 0.000000 3 C 2.490971 1.335188 0.000000 4 C 1.335188 2.490971 1.468372 0.000000 5 H 1.080452 4.091470 3.480774 2.126747 0.000000 6 H 4.091470 1.080452 2.126747 3.480774 5.170853 7 H 3.405166 2.112183 1.094790 2.162586 4.288675 8 H 2.112184 3.405166 2.162585 1.094790 2.478762 9 H 1.080746 2.813631 2.801189 2.134553 1.803863 10 H 2.813631 1.080746 2.134554 2.801188 3.852377 6 7 8 9 10 6 H 0.000000 7 H 2.478761 0.000000 8 H 4.288675 2.368753 0.000000 9 H 3.852377 3.860709 3.097928 0.000000 10 H 1.803863 3.097927 3.860709 2.240808 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.505820 -0.510564 0.000060 2 6 0 -1.505820 -0.510564 -0.000061 3 6 0 -0.734186 0.579072 0.000081 4 6 0 0.734186 0.579072 -0.000081 5 1 0 2.585426 -0.467811 -0.000059 6 1 0 -2.585426 -0.467811 0.000066 7 1 0 -1.184377 1.577016 0.000326 8 1 0 1.184377 1.577017 -0.000325 9 1 0 1.120404 -1.520251 0.000319 10 1 0 -1.120404 -1.520251 -0.000318 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7087025 5.8636983 4.5697634 ********************************************************************** 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 0.37190 0.47546 0.36564 -0.23634 0.05429 2 1PX -0.11235 -0.02037 0.09063 -0.13520 0.36363 3 1PY 0.10745 0.10580 -0.13992 0.32959 0.13861 4 1PZ -0.00001 -0.00002 0.00001 -0.00007 -0.00005 5 2 C 1S 0.37190 -0.47546 0.36564 0.23634 0.05429 6 1PX 0.11235 -0.02037 -0.09063 -0.13519 -0.36363 7 1PY 0.10745 -0.10580 -0.13992 -0.32959 0.13861 8 1PZ 0.00001 -0.00002 -0.00001 -0.00007 0.00005 9 3 C 1S 0.50461 -0.32706 -0.29114 -0.30671 -0.01061 10 1PX 0.05709 0.22297 -0.22206 0.16545 -0.30689 11 1PY -0.09624 0.10784 -0.24420 -0.13907 0.30648 12 1PZ -0.00002 0.00001 -0.00001 -0.00007 0.00006 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 0.00002 0.00001 0.00001 -0.00007 -0.00006 17 5 H 1S 0.12400 0.21217 0.21784 -0.19463 0.26275 18 6 H 1S 0.12400 -0.21217 0.21784 0.19463 0.26275 19 7 H 1S 0.17937 -0.14394 -0.20648 -0.26388 0.26150 20 8 H 1S 0.17937 0.14394 -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 -0.01550 -0.04064 -0.03628 -0.00192 -0.00005 2 1PX -0.11869 0.49603 -0.11051 0.32809 0.00005 3 1PY 0.44656 0.03498 -0.39243 0.12050 -0.00012 4 1PZ -0.00009 -0.00013 -0.00013 -0.00004 0.43717 5 2 C 1S -0.01550 0.04064 0.03628 -0.00192 0.00005 6 1PX 0.11869 0.49603 -0.11051 -0.32809 0.00010 7 1PY 0.44656 -0.03498 0.39243 0.12050 0.00010 8 1PZ 0.00009 -0.00013 -0.00013 0.00010 0.43717 9 3 C 1S 0.01060 0.04939 -0.08360 0.05113 -0.00005 10 1PX -0.29686 0.01393 -0.00458 0.42195 0.00003 11 1PY -0.31270 -0.28806 -0.35727 -0.14991 -0.00035 12 1PZ 0.00000 -0.00017 -0.00039 -0.00002 0.55577 13 4 C 1S 0.01060 -0.04939 0.08360 0.05113 0.00004 14 1PX 0.29686 0.01393 -0.00459 -0.42195 0.00009 15 1PY -0.31270 0.28806 0.35727 -0.14991 0.00036 16 1PZ 0.00000 -0.00017 -0.00039 0.00010 0.55577 17 5 H 1S -0.08492 0.33759 -0.11951 0.27501 -0.00003 18 6 H 1S -0.08492 -0.33758 0.11952 0.27501 -0.00001 19 7 H 1S -0.11682 -0.16705 -0.31701 -0.23576 -0.00020 20 8 H 1S -0.11683 0.16705 0.31701 -0.23576 0.00023 21 9 H 1S -0.28174 -0.15361 0.28816 -0.20855 0.00013 22 10 H 1S -0.28174 0.15361 -0.28817 -0.20854 -0.00011 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 0.00001 0.00001 -0.00002 0.01008 0.09237 2 1PX 0.00004 0.00005 0.00006 0.14130 -0.02264 3 1PY 0.00013 0.00014 0.00006 0.00655 0.32164 4 1PZ 0.56533 0.55577 0.42474 -0.00002 -0.00005 5 2 C 1S 0.00001 -0.00001 -0.00002 -0.01008 0.09237 6 1PX -0.00005 0.00005 -0.00006 0.14130 0.02264 7 1PY 0.00013 -0.00014 0.00006 -0.00655 0.32164 8 1PZ -0.56533 0.55577 -0.42474 -0.00002 0.00005 9 3 C 1S 0.00000 0.00001 0.00001 0.27621 0.02275 10 1PX -0.00004 -0.00005 0.00005 0.58437 0.01528 11 1PY 0.00006 0.00009 -0.00013 -0.02534 0.40257 12 1PZ -0.42474 -0.43717 0.56533 -0.00006 0.00012 13 4 C 1S 0.00000 -0.00001 0.00001 -0.27621 0.02275 14 1PX 0.00004 -0.00005 -0.00005 0.58437 -0.01528 15 1PY 0.00006 -0.00009 -0.00013 0.02534 0.40257 16 1PZ 0.42474 -0.43717 -0.56533 -0.00006 -0.00012 17 5 H 1S -0.00001 0.00000 0.00001 -0.22263 -0.08041 18 6 H 1S -0.00001 0.00000 0.00000 0.22263 -0.08041 19 7 H 1S -0.00003 0.00003 0.00004 0.05718 -0.39952 20 8 H 1S -0.00003 -0.00003 0.00004 -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 0.12983 -0.16679 -0.11798 0.42494 -0.19122 2 1PX -0.16532 0.16642 0.44924 0.05121 -0.37582 3 1PY -0.08770 -0.42951 -0.08805 -0.17524 -0.07590 4 1PZ 0.00004 0.00008 -0.00003 0.00004 0.00005 5 2 C 1S -0.12983 0.16681 -0.11795 0.42494 0.19121 6 1PX -0.16532 0.16650 -0.44921 -0.05121 -0.37581 7 1PY 0.08771 0.42953 -0.08797 -0.17525 0.07589 8 1PZ 0.00004 0.00008 0.00004 -0.00003 0.00005 9 3 C 1S 0.34731 -0.30078 0.25755 -0.01805 0.04065 10 1PX -0.00540 0.15513 -0.16017 0.03876 0.23899 11 1PY 0.22301 0.31558 -0.16324 0.14162 -0.13266 12 1PZ 0.00003 0.00003 -0.00003 0.00004 -0.00005 13 4 C 1S -0.34731 0.30073 0.25760 -0.01805 -0.04064 14 1PX -0.00540 0.15510 0.16020 -0.03876 0.23900 15 1PY -0.22301 -0.31555 -0.16330 0.14162 0.13266 16 1PZ 0.00003 0.00003 0.00003 -0.00004 -0.00005 17 5 H 1S 0.06423 -0.00017 -0.33857 -0.32288 0.46054 18 6 H 1S -0.06423 0.00023 -0.33858 -0.32288 -0.46053 19 7 H 1S -0.45318 0.02046 -0.10141 -0.07558 0.15760 20 8 H 1S 0.45318 -0.02044 -0.10141 -0.07558 -0.15761 21 9 H 1S -0.26122 -0.21324 0.18153 -0.39274 -0.05604 22 10 H 1S 0.26122 0.21321 0.18157 -0.39274 0.05604 21 22 V V Eigenvalues -- 0.23401 0.24473 1 1 C 1S 0.14759 -0.36575 2 1PX 0.14237 0.08249 3 1PY 0.30631 0.16422 4 1PZ -0.00008 -0.00004 5 2 C 1S 0.14759 0.36575 6 1PX -0.14237 0.08249 7 1PY 0.30631 -0.16422 8 1PZ 0.00008 -0.00004 9 3 C 1S -0.30097 0.02262 10 1PX 0.24431 0.00035 11 1PY -0.09023 0.30141 12 1PZ -0.00005 0.00004 13 4 C 1S -0.30097 -0.02262 14 1PX -0.24430 0.00035 15 1PY -0.09023 -0.30141 16 1PZ 0.00005 0.00005 17 5 H 1S -0.24482 0.15191 18 6 H 1S -0.24483 -0.15191 19 7 H 1S 0.33462 -0.21760 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 1.12017 2 1PX 0.03686 1.10349 3 1PY -0.05120 0.05237 1.07863 4 1PZ 0.00000 -0.00002 -0.00002 1.02143 5 2 C 1S -0.01938 0.01239 0.00788 0.00002 1.12017 6 1PX -0.01239 0.00432 0.00365 -0.00001 -0.03686 7 1PY 0.00788 -0.00365 -0.02156 0.00008 -0.05120 8 1PZ -0.00002 -0.00001 -0.00008 -0.25695 0.00000 9 3 C 1S -0.00324 0.02089 0.00645 -0.00001 0.32473 10 1PX -0.01264 0.03209 -0.01329 0.00000 -0.27869 11 1PY 0.01101 0.00251 0.00861 -0.00002 -0.42424 12 1PZ 0.00000 -0.00001 0.00001 0.00570 -0.00005 13 4 C 1S 0.32473 -0.30657 0.41107 -0.00005 -0.00324 14 1PX 0.27869 -0.11006 0.33492 0.00004 0.01264 15 1PY -0.42424 0.34971 -0.37419 0.00024 0.01101 16 1PZ 0.00005 0.00005 0.00024 0.96617 0.00000 17 5 H 1S 0.55663 0.80863 0.06297 -0.00010 0.00666 18 6 H 1S 0.00666 -0.00197 -0.00507 -0.00001 0.55663 19 7 H 1S 0.03978 -0.03297 0.04038 -0.00005 -0.00910 20 8 H 1S -0.00910 0.00393 -0.02505 0.00001 0.03978 21 9 H 1S 0.55321 -0.31621 -0.74846 0.00019 0.00204 22 10 H 1S 0.00204 -0.01234 0.00035 -0.00001 0.55321 6 7 8 9 10 6 1PX 1.10349 7 1PY -0.05237 1.07863 8 1PZ -0.00002 0.00002 1.02142 9 3 C 1S 0.30657 0.41107 0.00005 1.10540 10 1PX -0.11006 -0.33492 0.00004 -0.01492 0.98046 11 1PY -0.34971 -0.37419 -0.00024 0.06265 -0.03418 12 1PZ 0.00005 -0.00024 0.96617 0.00001 -0.00001 13 4 C 1S -0.02089 0.00645 0.00001 0.26352 0.47548 14 1PX 0.03209 0.01329 0.00000 -0.47548 -0.67123 15 1PY -0.00251 0.00861 0.00002 -0.02946 -0.02882 16 1PZ -0.00001 -0.00001 0.00570 0.00006 0.00010 17 5 H 1S 0.00197 -0.00507 0.00000 0.05299 0.07935 18 6 H 1S -0.80863 0.06297 0.00010 -0.01489 -0.00207 19 7 H 1S -0.00393 -0.02505 -0.00001 0.56164 -0.33117 20 8 H 1S 0.03297 0.04038 0.00005 -0.02342 -0.02466 21 9 H 1S 0.01234 0.00035 0.00001 -0.02034 -0.02744 22 10 H 1S 0.31621 -0.74846 -0.00019 0.00425 0.01019 11 12 13 14 15 11 1PY 1.04934 12 1PZ 0.00002 0.97858 13 4 C 1S -0.02946 -0.00006 1.10540 14 1PX 0.02882 0.00010 0.01492 0.98046 15 1PY 0.08297 0.00001 0.06265 0.03418 1.04934 16 1PZ -0.00001 0.25695 -0.00001 0.00000 -0.00002 17 5 H 1S -0.00774 -0.00001 -0.01489 0.00207 0.01065 18 6 H 1S 0.01065 0.00000 0.05299 -0.07935 -0.00774 19 7 H 1S 0.73546 0.00018 -0.02342 0.02466 0.00524 20 8 H 1S 0.00524 -0.00001 0.56164 0.33117 0.73546 21 9 H 1S 0.00067 0.00000 0.00425 -0.01019 0.01690 22 10 H 1S 0.01690 0.00000 -0.02034 0.02744 0.00067 16 17 18 19 20 16 1PZ 0.97857 17 5 H 1S 0.00000 0.85171 18 6 H 1S 0.00001 0.00714 0.85171 19 7 H 1S 0.00001 -0.01325 -0.02251 0.86233 20 8 H 1S -0.00018 -0.02251 -0.01325 -0.01267 0.86233 21 9 H 1S 0.00000 -0.00076 -0.00269 0.00663 0.08907 22 10 H 1S 0.00000 -0.00269 -0.00076 0.08907 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 1.12017 2 1PX 0.00000 1.10349 3 1PY 0.00000 0.00000 1.07863 4 1PZ 0.00000 0.00000 0.00000 1.02143 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 1.10540 10 1PX 0.00000 0.00000 0.00000 0.00000 0.98046 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 1.04934 12 1PZ 0.00000 0.97858 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 0.97857 17 5 H 1S 0.00000 0.85171 18 6 H 1S 0.00000 0.00000 0.85171 19 7 H 1S 0.00000 0.00000 0.00000 0.86233 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 1.12017 2 1PX 1.10349 3 1PY 1.07863 4 1PZ 1.02143 5 2 C 1S 1.12017 6 1PX 1.10349 7 1PY 1.07863 8 1PZ 1.02142 9 3 C 1S 1.10540 10 1PX 0.98046 11 1PY 1.04934 12 1PZ 0.97858 13 4 C 1S 1.10540 14 1PX 0.98046 15 1PY 1.04934 16 1PZ 0.97857 17 5 H 1S 0.85171 18 6 H 1S 0.85171 19 7 H 1S 0.86233 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 4.323717 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 4.113774 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 0.851712 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 0.862334 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 -0.323717 2 C -0.323717 3 C -0.113774 4 C -0.113774 5 H 0.148288 6 H 0.148288 7 H 0.137666 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= 7.070073727617D+01 E-N=-1.145168246825D+02 KE=-1.311499017797D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034459 -1.014455 2 O -0.940377 -0.918026 3 O -0.809665 -0.795579 4 O -0.676624 -0.666163 5 O -0.620590 -0.584014 6 O -0.550805 -0.482143 7 O -0.520914 -0.489680 8 O -0.456014 -0.443494 9 O -0.439341 -0.426573 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 -0.227112 17 V 0.215588 -0.130199 18 V 0.215926 -0.165377 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=-1.311499017797D+01 1|1| IMPERIAL COLLEGE-CHWS-280|FOpt|RPM6|ZDO|C4H6|SSS14|30-Jan-2018|0| |# opt=noeigen freq pm6 geom=connectivity gfprint integral=grid=ultraf ine pop=full||Title Card Required||0,1|C,-2.3668177069,0.5151257882,-0 .0000733819|C,-0.8610169427,3.1232944772,-0.0012209019|C,-2.1904859095 ,2.9998472291,-0.0015493501|C,-2.9246618307,1.7281943823,-0.0007692607 |H,-2.9436393758,-0.3984677236,0.0004803874|H,-0.358246697,4.079640850 8,-0.001822561|H,-2.8296420043,3.888690748,-0.0024524791|H,-4.01400374 03,1.8372821447,-0.0008044177|H,-1.2996939029,0.344071319,-0.000020125 3|H,-0.17930493,2.2846760842,-0.0003272797||Version=EM64W-G09RevD.01|S tate=1-A|HF=0.0469144|RMSD=1.704e-009|RMSF=6.722e-005|Dipole=-0.024959 7,0.0144103,-0.0000169|PG=C01 [X(C4H6)]||@ EDUCATION WITHOUT COMMON SENSE IS A LOAD OF BOOKS ON THE BACK OF AN ASS. Job cpu time: 0 days 0 hours 0 minutes 12.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 30 12:35:44 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sss14\Computational 3\Real\Excercise 1\butadiene optimised.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.3668177069,0.5151257882,-0.0000733819 C,0,-0.8610169427,3.1232944772,-0.0012209019 C,0,-2.1904859095,2.9998472291,-0.0015493501 C,0,-2.9246618307,1.7281943823,-0.0007692607 H,0,-2.9436393758,-0.3984677236,0.0004803874 H,0,-0.358246697,4.0796408508,-0.001822561 H,0,-2.8296420043,3.888690748,-0.0024524791 H,0,-4.0140037403,1.8372821447,-0.0008044177 H,0,-1.2996939029,0.344071319,-0.0000201253 H,0,-0.17930493,2.2846760842,-0.0003272797 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.3352 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.0805 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.0807 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3352 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.0805 calculate D2E/DX2 analytically ! ! R6 R(2,10) 1.0807 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4684 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.0948 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0948 calculate D2E/DX2 analytically ! ! A1 A(4,1,5) 123.0367 calculate D2E/DX2 analytically ! ! A2 A(4,1,9) 123.8026 calculate D2E/DX2 analytically ! ! A3 A(5,1,9) 113.1606 calculate D2E/DX2 analytically ! ! A4 A(3,2,6) 123.0367 calculate D2E/DX2 analytically ! ! A5 A(3,2,10) 123.8027 calculate D2E/DX2 analytically ! ! A6 A(6,2,10) 113.1606 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 125.3045 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 120.4145 calculate D2E/DX2 analytically ! ! A9 A(4,3,7) 114.281 calculate D2E/DX2 analytically ! ! A10 A(1,4,3) 125.3046 calculate D2E/DX2 analytically ! ! A11 A(1,4,8) 120.4145 calculate D2E/DX2 analytically ! ! A12 A(3,4,8) 114.281 calculate D2E/DX2 analytically ! ! D1 D(5,1,4,3) -179.9995 calculate D2E/DX2 analytically ! ! D2 D(5,1,4,8) -0.0002 calculate D2E/DX2 analytically ! ! D3 D(9,1,4,3) -0.0004 calculate D2E/DX2 analytically ! ! D4 D(9,1,4,8) 179.9988 calculate D2E/DX2 analytically ! ! D5 D(6,2,3,4) -179.9999 calculate D2E/DX2 analytically ! ! D6 D(6,2,3,7) -0.0007 calculate D2E/DX2 analytically ! ! D7 D(10,2,3,4) -0.0003 calculate D2E/DX2 analytically ! ! D8 D(10,2,3,7) 179.999 calculate D2E/DX2 analytically ! ! D9 D(2,3,4,1) -0.0238 calculate D2E/DX2 analytically ! ! D10 D(2,3,4,8) 179.9769 calculate D2E/DX2 analytically ! ! D11 D(7,3,4,1) 179.9769 calculate D2E/DX2 analytically ! ! D12 D(7,3,4,8) -0.0224 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 -2.366818 0.515126 -0.000073 2 6 0 -0.861017 3.123294 -0.001221 3 6 0 -2.190486 2.999847 -0.001549 4 6 0 -2.924662 1.728194 -0.000769 5 1 0 -2.943639 -0.398468 0.000480 6 1 0 -0.358247 4.079641 -0.001823 7 1 0 -2.829642 3.888691 -0.002452 8 1 0 -4.014004 1.837282 -0.000804 9 1 0 -1.299694 0.344071 -0.000020 10 1 0 -0.179305 2.284676 -0.000327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.011641 0.000000 3 C 2.490971 1.335188 0.000000 4 C 1.335188 2.490971 1.468372 0.000000 5 H 1.080452 4.091470 3.480774 2.126747 0.000000 6 H 4.091470 1.080452 2.126747 3.480774 5.170853 7 H 3.405166 2.112183 1.094790 2.162586 4.288675 8 H 2.112184 3.405166 2.162585 1.094790 2.478762 9 H 1.080746 2.813631 2.801189 2.134553 1.803863 10 H 2.813631 1.080746 2.134554 2.801188 3.852377 6 7 8 9 10 6 H 0.000000 7 H 2.478761 0.000000 8 H 4.288675 2.368753 0.000000 9 H 3.852377 3.860709 3.097928 0.000000 10 H 1.803863 3.097927 3.860709 2.240808 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.505820 -0.510564 0.000060 2 6 0 -1.505820 -0.510564 -0.000061 3 6 0 -0.734186 0.579072 0.000081 4 6 0 0.734186 0.579072 -0.000081 5 1 0 2.585426 -0.467811 -0.000059 6 1 0 -2.585426 -0.467811 0.000066 7 1 0 -1.184377 1.577016 0.000326 8 1 0 1.184377 1.577017 -0.000325 9 1 0 1.120404 -1.520251 0.000319 10 1 0 -1.120404 -1.520251 -0.000318 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7087025 5.8636983 4.5697634 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.845588340229 -0.964826461661 0.000113229787 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 -2.845588247718 -0.964826683047 -0.000115275807 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -1.387410330200 1.094287461293 0.000152525867 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 1.387410288036 1.094286633977 -0.000152932774 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 4.885747708837 -0.884033969464 -0.000111912989 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 -4.885747648907 -0.884034631689 0.000124480261 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H7 Shell 7 S 6 bf 19 - 19 -2.238147799108 2.980128331949 0.000615225097 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 2.238147244771 2.980129446902 -0.000613838724 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 2.117256287618 -2.872857335189 0.000601907098 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 -2.117256095294 -2.872857545881 -0.000601143179 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 70.7007372762 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\sss14\Computational 3\Real\Excercise 1\butadiene optimised.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.469143530940E-01 A.U. after 2 cycles NFock= 1 Conv=0.21D-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 0.37190 0.47546 0.36564 -0.23634 0.05429 2 1PX -0.11235 -0.02037 0.09063 -0.13520 0.36363 3 1PY 0.10745 0.10580 -0.13992 0.32959 0.13861 4 1PZ -0.00001 -0.00002 0.00001 -0.00007 -0.00005 5 2 C 1S 0.37190 -0.47546 0.36564 0.23634 0.05429 6 1PX 0.11235 -0.02037 -0.09063 -0.13519 -0.36363 7 1PY 0.10745 -0.10580 -0.13992 -0.32959 0.13861 8 1PZ 0.00001 -0.00002 -0.00001 -0.00007 0.00005 9 3 C 1S 0.50461 -0.32706 -0.29114 -0.30671 -0.01061 10 1PX 0.05709 0.22297 -0.22206 0.16545 -0.30689 11 1PY -0.09624 0.10784 -0.24420 -0.13907 0.30648 12 1PZ -0.00002 0.00001 -0.00001 -0.00007 0.00006 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 0.00002 0.00001 0.00001 -0.00007 -0.00006 17 5 H 1S 0.12400 0.21217 0.21784 -0.19463 0.26275 18 6 H 1S 0.12400 -0.21217 0.21784 0.19463 0.26275 19 7 H 1S 0.17937 -0.14394 -0.20648 -0.26388 0.26150 20 8 H 1S 0.17937 0.14394 -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 -0.01550 -0.04064 -0.03628 -0.00192 -0.00005 2 1PX -0.11869 0.49603 -0.11051 0.32809 0.00005 3 1PY 0.44656 0.03498 -0.39243 0.12050 -0.00012 4 1PZ -0.00009 -0.00013 -0.00013 -0.00004 0.43717 5 2 C 1S -0.01550 0.04064 0.03628 -0.00192 0.00005 6 1PX 0.11869 0.49603 -0.11051 -0.32809 0.00010 7 1PY 0.44656 -0.03498 0.39243 0.12050 0.00010 8 1PZ 0.00009 -0.00013 -0.00013 0.00010 0.43717 9 3 C 1S 0.01060 0.04939 -0.08360 0.05113 -0.00005 10 1PX -0.29686 0.01393 -0.00458 0.42195 0.00003 11 1PY -0.31270 -0.28806 -0.35727 -0.14991 -0.00035 12 1PZ 0.00000 -0.00017 -0.00039 -0.00002 0.55577 13 4 C 1S 0.01060 -0.04939 0.08360 0.05113 0.00004 14 1PX 0.29686 0.01393 -0.00459 -0.42195 0.00009 15 1PY -0.31270 0.28806 0.35727 -0.14991 0.00036 16 1PZ 0.00000 -0.00017 -0.00039 0.00010 0.55577 17 5 H 1S -0.08492 0.33759 -0.11951 0.27501 -0.00003 18 6 H 1S -0.08492 -0.33758 0.11952 0.27501 -0.00001 19 7 H 1S -0.11682 -0.16705 -0.31701 -0.23576 -0.00020 20 8 H 1S -0.11683 0.16705 0.31701 -0.23576 0.00023 21 9 H 1S -0.28174 -0.15361 0.28816 -0.20855 0.00013 22 10 H 1S -0.28174 0.15361 -0.28817 -0.20854 -0.00011 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 0.00001 0.00001 -0.00002 0.01008 0.09237 2 1PX 0.00004 0.00005 0.00006 0.14130 -0.02264 3 1PY 0.00013 0.00014 0.00006 0.00655 0.32164 4 1PZ 0.56533 0.55577 0.42474 -0.00002 -0.00005 5 2 C 1S 0.00001 -0.00001 -0.00002 -0.01008 0.09237 6 1PX -0.00005 0.00005 -0.00006 0.14130 0.02264 7 1PY 0.00013 -0.00014 0.00006 -0.00655 0.32164 8 1PZ -0.56533 0.55577 -0.42474 -0.00002 0.00005 9 3 C 1S 0.00000 0.00001 0.00001 0.27621 0.02275 10 1PX -0.00004 -0.00005 0.00005 0.58437 0.01528 11 1PY 0.00006 0.00009 -0.00013 -0.02534 0.40257 12 1PZ -0.42474 -0.43717 0.56533 -0.00006 0.00012 13 4 C 1S 0.00000 -0.00001 0.00001 -0.27621 0.02275 14 1PX 0.00004 -0.00005 -0.00005 0.58437 -0.01528 15 1PY 0.00006 -0.00009 -0.00013 0.02534 0.40257 16 1PZ 0.42474 -0.43717 -0.56533 -0.00006 -0.00012 17 5 H 1S -0.00001 0.00000 0.00001 -0.22263 -0.08041 18 6 H 1S -0.00001 0.00000 0.00000 0.22263 -0.08041 19 7 H 1S -0.00003 0.00003 0.00004 0.05718 -0.39952 20 8 H 1S -0.00003 -0.00003 0.00004 -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 0.12983 -0.16679 -0.11798 0.42494 -0.19122 2 1PX -0.16532 0.16642 0.44924 0.05121 -0.37582 3 1PY -0.08770 -0.42951 -0.08805 -0.17524 -0.07590 4 1PZ 0.00004 0.00008 -0.00003 0.00004 0.00005 5 2 C 1S -0.12983 0.16681 -0.11795 0.42494 0.19121 6 1PX -0.16532 0.16650 -0.44921 -0.05121 -0.37581 7 1PY 0.08771 0.42953 -0.08797 -0.17525 0.07589 8 1PZ 0.00004 0.00008 0.00004 -0.00003 0.00005 9 3 C 1S 0.34731 -0.30078 0.25755 -0.01805 0.04065 10 1PX -0.00540 0.15513 -0.16017 0.03876 0.23899 11 1PY 0.22301 0.31558 -0.16324 0.14162 -0.13266 12 1PZ 0.00003 0.00003 -0.00003 0.00004 -0.00005 13 4 C 1S -0.34731 0.30073 0.25760 -0.01805 -0.04064 14 1PX -0.00540 0.15510 0.16020 -0.03876 0.23900 15 1PY -0.22301 -0.31555 -0.16330 0.14162 0.13266 16 1PZ 0.00003 0.00003 0.00003 -0.00004 -0.00005 17 5 H 1S 0.06423 -0.00017 -0.33857 -0.32288 0.46054 18 6 H 1S -0.06423 0.00023 -0.33858 -0.32288 -0.46053 19 7 H 1S -0.45318 0.02046 -0.10141 -0.07558 0.15760 20 8 H 1S 0.45318 -0.02044 -0.10141 -0.07558 -0.15761 21 9 H 1S -0.26122 -0.21324 0.18153 -0.39274 -0.05605 22 10 H 1S 0.26122 0.21321 0.18157 -0.39274 0.05604 21 22 V V Eigenvalues -- 0.23401 0.24473 1 1 C 1S 0.14759 -0.36575 2 1PX 0.14237 0.08249 3 1PY 0.30631 0.16422 4 1PZ -0.00008 -0.00004 5 2 C 1S 0.14759 0.36575 6 1PX -0.14237 0.08249 7 1PY 0.30631 -0.16422 8 1PZ 0.00008 -0.00004 9 3 C 1S -0.30097 0.02262 10 1PX 0.24431 0.00035 11 1PY -0.09023 0.30141 12 1PZ -0.00005 0.00004 13 4 C 1S -0.30097 -0.02262 14 1PX -0.24430 0.00035 15 1PY -0.09023 -0.30141 16 1PZ 0.00005 0.00005 17 5 H 1S -0.24482 0.15191 18 6 H 1S -0.24483 -0.15191 19 7 H 1S 0.33462 -0.21760 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 1.12017 2 1PX 0.03686 1.10349 3 1PY -0.05120 0.05237 1.07863 4 1PZ 0.00000 -0.00002 -0.00002 1.02143 5 2 C 1S -0.01938 0.01239 0.00788 0.00002 1.12017 6 1PX -0.01239 0.00432 0.00365 -0.00001 -0.03686 7 1PY 0.00788 -0.00365 -0.02156 0.00008 -0.05120 8 1PZ -0.00002 -0.00001 -0.00008 -0.25695 0.00000 9 3 C 1S -0.00324 0.02089 0.00645 -0.00001 0.32473 10 1PX -0.01264 0.03209 -0.01329 0.00000 -0.27869 11 1PY 0.01101 0.00251 0.00861 -0.00002 -0.42424 12 1PZ 0.00000 -0.00001 0.00001 0.00570 -0.00005 13 4 C 1S 0.32473 -0.30657 0.41107 -0.00005 -0.00324 14 1PX 0.27869 -0.11006 0.33492 0.00004 0.01264 15 1PY -0.42424 0.34971 -0.37419 0.00024 0.01101 16 1PZ 0.00005 0.00005 0.00024 0.96617 0.00000 17 5 H 1S 0.55663 0.80863 0.06297 -0.00010 0.00666 18 6 H 1S 0.00666 -0.00197 -0.00507 -0.00001 0.55663 19 7 H 1S 0.03978 -0.03297 0.04038 -0.00005 -0.00910 20 8 H 1S -0.00910 0.00393 -0.02505 0.00001 0.03978 21 9 H 1S 0.55321 -0.31621 -0.74846 0.00019 0.00204 22 10 H 1S 0.00204 -0.01234 0.00035 -0.00001 0.55321 6 7 8 9 10 6 1PX 1.10349 7 1PY -0.05237 1.07863 8 1PZ -0.00002 0.00002 1.02142 9 3 C 1S 0.30657 0.41107 0.00005 1.10540 10 1PX -0.11006 -0.33492 0.00004 -0.01492 0.98046 11 1PY -0.34971 -0.37419 -0.00024 0.06265 -0.03418 12 1PZ 0.00005 -0.00024 0.96617 0.00001 -0.00001 13 4 C 1S -0.02089 0.00645 0.00001 0.26352 0.47548 14 1PX 0.03209 0.01329 0.00000 -0.47548 -0.67123 15 1PY -0.00251 0.00861 0.00002 -0.02946 -0.02882 16 1PZ -0.00001 -0.00001 0.00570 0.00006 0.00010 17 5 H 1S 0.00197 -0.00507 0.00000 0.05299 0.07935 18 6 H 1S -0.80863 0.06297 0.00010 -0.01489 -0.00207 19 7 H 1S -0.00393 -0.02505 -0.00001 0.56164 -0.33117 20 8 H 1S 0.03297 0.04038 0.00005 -0.02342 -0.02466 21 9 H 1S 0.01234 0.00035 0.00001 -0.02034 -0.02744 22 10 H 1S 0.31621 -0.74846 -0.00019 0.00425 0.01019 11 12 13 14 15 11 1PY 1.04934 12 1PZ 0.00002 0.97858 13 4 C 1S -0.02946 -0.00006 1.10540 14 1PX 0.02882 0.00010 0.01492 0.98046 15 1PY 0.08297 0.00001 0.06265 0.03418 1.04934 16 1PZ -0.00001 0.25695 -0.00001 0.00000 -0.00002 17 5 H 1S -0.00774 -0.00001 -0.01489 0.00207 0.01065 18 6 H 1S 0.01065 0.00000 0.05299 -0.07935 -0.00774 19 7 H 1S 0.73546 0.00018 -0.02342 0.02466 0.00524 20 8 H 1S 0.00524 -0.00001 0.56164 0.33117 0.73546 21 9 H 1S 0.00067 0.00000 0.00425 -0.01019 0.01690 22 10 H 1S 0.01690 0.00000 -0.02034 0.02744 0.00067 16 17 18 19 20 16 1PZ 0.97857 17 5 H 1S 0.00000 0.85171 18 6 H 1S 0.00001 0.00714 0.85171 19 7 H 1S 0.00001 -0.01325 -0.02251 0.86233 20 8 H 1S -0.00018 -0.02251 -0.01325 -0.01267 0.86233 21 9 H 1S 0.00000 -0.00076 -0.00269 0.00663 0.08907 22 10 H 1S 0.00000 -0.00269 -0.00076 0.08907 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 1.12017 2 1PX 0.00000 1.10349 3 1PY 0.00000 0.00000 1.07863 4 1PZ 0.00000 0.00000 0.00000 1.02143 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 1.10540 10 1PX 0.00000 0.00000 0.00000 0.00000 0.98046 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 1.04934 12 1PZ 0.00000 0.97858 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 0.97857 17 5 H 1S 0.00000 0.85171 18 6 H 1S 0.00000 0.00000 0.85171 19 7 H 1S 0.00000 0.00000 0.00000 0.86233 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 1.12017 2 1PX 1.10349 3 1PY 1.07863 4 1PZ 1.02143 5 2 C 1S 1.12017 6 1PX 1.10349 7 1PY 1.07863 8 1PZ 1.02142 9 3 C 1S 1.10540 10 1PX 0.98046 11 1PY 1.04934 12 1PZ 0.97858 13 4 C 1S 1.10540 14 1PX 0.98046 15 1PY 1.04934 16 1PZ 0.97857 17 5 H 1S 0.85171 18 6 H 1S 0.85171 19 7 H 1S 0.86233 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 4.323717 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 4.113774 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 0.851712 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 0.862334 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 -0.323717 2 C -0.323717 3 C -0.113774 4 C -0.113774 5 H 0.148288 6 H 0.148288 7 H 0.137666 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 -0.417544 2 C -0.417544 3 C -0.088067 4 C -0.088067 5 H 0.198346 6 H 0.198346 7 H 0.148756 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 -0.060691 2 C -0.060690 3 C 0.060688 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= 7.070073727617D+01 E-N=-1.145168246815D+02 KE=-1.311499017836D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034459 -1.014455 2 O -0.940377 -0.918026 3 O -0.809665 -0.795579 4 O -0.676624 -0.666163 5 O -0.620590 -0.584014 6 O -0.550805 -0.482143 7 O -0.520914 -0.489680 8 O -0.456014 -0.443494 9 O -0.439341 -0.426573 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 -0.227112 17 V 0.215588 -0.130199 18 V 0.215926 -0.165377 19 V 0.230036 -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=-1.311499017836D+01 Exact polarizability: 52.712 0.000 38.968 0.002 0.000 6.697 Approx polarizability: 31.956 0.000 31.699 0.001 0.000 4.226 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -82.1912 -2.6153 -2.2924 -0.0185 -0.0009 0.2645 Low frequencies --- 4.8038 283.2459 479.7534 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 1.6619838 1.5545549 6.0184876 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 -- -82.1889 283.2459 479.7531 Red. masses -- 1.5056 2.5514 1.1351 Frc consts -- 0.0060 0.1206 0.1539 IR Inten -- 0.0000 0.5838 7.9297 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.08 0.24 0.07 0.00 0.00 0.00 0.04 2 6 0.00 0.00 -0.08 -0.24 0.07 0.00 0.00 0.00 0.04 3 6 0.00 0.00 0.13 0.00 -0.10 0.00 0.00 0.00 -0.07 4 6 0.00 0.00 -0.13 0.00 -0.10 0.00 0.00 0.00 -0.07 5 1 0.00 0.00 -0.11 0.23 0.35 0.00 0.00 0.00 0.54 6 1 0.00 0.00 0.11 -0.23 0.35 0.00 0.00 0.00 0.54 7 1 0.00 0.00 0.50 0.11 -0.03 0.00 0.00 0.00 0.22 8 1 0.00 0.00 -0.50 -0.11 -0.03 0.00 0.00 0.00 0.22 9 1 0.00 0.00 0.46 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 680.9956 910.7194 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 0.08 -0.06 0.00 0.00 0.00 -0.01 -0.12 -0.02 0.00 2 6 0.08 0.06 0.00 0.00 0.00 0.01 0.12 -0.02 0.00 3 6 -0.13 0.19 0.00 0.00 0.00 -0.12 0.08 -0.01 0.00 4 6 -0.13 -0.19 0.00 0.00 0.00 0.12 -0.08 -0.01 0.00 5 1 0.08 0.35 0.00 0.00 0.00 -0.56 -0.11 0.55 0.00 6 1 0.08 -0.35 0.00 0.00 0.00 0.56 0.11 0.55 0.00 7 1 -0.04 0.20 0.00 0.00 0.00 -0.12 -0.03 -0.05 0.00 8 1 -0.04 -0.20 0.00 0.00 0.00 0.12 0.03 -0.05 0.00 9 1 0.48 -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 -- 937.9832 985.8461 1042.0988 Red. masses -- 1.1599 1.4433 1.3553 Frc consts -- 0.6013 0.8264 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 -0.02 0.00 0.00 0.02 0.00 0.00 0.12 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 0.08 0.00 0.00 0.14 0.00 0.00 0.04 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 0.21 0.00 0.00 -0.06 0.00 0.00 -0.48 6 1 0.00 0.00 0.21 0.00 0.00 0.06 0.00 0.00 0.48 7 1 0.00 0.00 -0.62 0.00 0.00 -0.66 0.00 0.00 0.02 8 1 0.00 0.00 -0.62 0.00 0.00 0.66 0.00 0.00 -0.02 9 1 0.00 0.00 -0.25 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 -- 1044.0565 1049.0374 1132.9806 Red. masses -- 1.5814 1.3258 1.7308 Frc consts -- 1.0156 0.8596 1.3090 IR Inten -- 28.3723 157.4894 0.2459 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.04 0.00 0.00 0.00 0.12 -0.02 0.07 0.00 2 6 0.12 -0.04 0.00 0.00 0.00 0.12 0.02 0.07 0.00 3 6 -0.07 0.08 0.00 0.00 0.00 -0.03 0.14 -0.09 0.00 4 6 -0.07 -0.08 0.00 0.00 0.00 -0.03 -0.14 -0.09 0.00 5 1 0.09 -0.50 0.00 0.00 0.00 -0.47 -0.04 -0.02 0.00 6 1 0.09 0.50 0.00 0.00 0.00 -0.47 0.04 -0.02 0.00 7 1 -0.23 -0.01 0.00 0.00 0.00 -0.05 0.57 0.13 0.00 8 1 -0.23 0.01 0.00 0.00 0.00 -0.05 -0.57 0.13 0.00 9 1 -0.37 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 -- 1268.8054 1299.6358 1331.0133 Red. masses -- 1.1184 1.2637 1.1005 Frc consts -- 1.0608 1.2576 1.1486 IR Inten -- 0.5104 0.0112 10.2144 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 0.00 -0.02 -0.05 0.00 0.02 -0.04 0.00 2 6 -0.01 0.06 0.00 0.02 -0.05 0.00 0.02 0.04 0.00 3 6 0.04 -0.02 0.00 -0.08 0.05 0.00 0.03 0.03 0.00 4 6 0.04 0.02 0.00 0.08 0.05 0.00 0.03 -0.03 0.00 5 1 0.00 -0.10 0.00 0.00 -0.11 0.00 0.00 0.49 0.00 6 1 0.00 0.10 0.00 0.00 -0.11 0.00 0.00 -0.49 0.00 7 1 -0.58 -0.28 0.00 0.52 0.30 0.00 -0.19 -0.07 0.00 8 1 -0.58 0.28 0.00 -0.52 0.30 0.00 -0.19 0.07 0.00 9 1 0.22 -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 -- 1351.6580 1775.1877 1778.7581 Red. masses -- 1.2903 9.0294 8.1731 Frc consts -- 1.3889 16.7647 15.2360 IR Inten -- 31.9588 0.2067 0.1426 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.07 0.00 0.22 -0.30 0.00 -0.22 0.31 0.00 2 6 0.02 0.07 0.00 -0.22 -0.30 0.00 -0.22 -0.31 0.00 3 6 0.09 -0.01 0.00 0.36 0.30 0.00 0.25 0.35 0.00 4 6 -0.09 -0.01 0.00 -0.36 0.30 0.00 0.25 -0.35 0.00 5 1 -0.01 -0.53 0.00 0.19 -0.01 0.00 -0.20 -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 -0.12 -0.08 0.00 0.03 0.22 0.00 -0.29 0.05 0.00 8 1 0.12 -0.08 0.00 -0.03 0.22 0.00 -0.29 -0.05 0.00 9 1 0.42 -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 -- 2719.5048 2722.1900 2744.3439 Red. masses -- 1.0795 1.0847 1.0823 Frc consts -- 4.7038 4.7357 4.8027 IR Inten -- 31.1755 1.0369 49.1040 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.03 0.00 0.04 0.03 0.00 -0.03 -0.02 0.00 2 6 0.04 -0.03 0.00 -0.04 0.03 0.00 -0.03 0.02 0.00 3 6 -0.01 0.02 0.00 0.00 -0.02 0.00 -0.02 0.04 0.00 4 6 -0.01 -0.02 0.00 0.00 -0.02 0.00 -0.02 -0.04 0.00 5 1 -0.39 0.01 0.00 -0.43 0.01 0.00 0.30 -0.01 0.00 6 1 -0.39 -0.01 0.00 0.43 0.01 0.00 0.30 0.01 0.00 7 1 0.16 -0.36 0.00 -0.13 0.29 0.00 0.23 -0.54 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 -- 2753.8069 2782.4870 2789.0494 Red. masses -- 1.0851 1.0552 1.0544 Frc consts -- 4.8484 4.8134 4.8323 IR Inten -- 134.3302 141.5977 74.0652 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.00 -0.03 0.04 0.00 -0.03 0.04 0.00 2 6 -0.03 0.02 0.00 -0.03 -0.04 0.00 0.03 0.04 0.00 3 6 -0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.23 0.00 0.00 0.50 0.02 0.00 0.51 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 0.26 -0.58 0.00 -0.02 0.04 0.00 0.01 -0.02 0.00 8 1 -0.26 -0.58 0.00 -0.02 -0.04 0.00 -0.01 -0.02 0.00 9 1 -0.06 -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 -- 87.14893 307.78207 394.93099 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) 49.20926 (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 1630.10 1825.53 1869.88 1915.03 1944.73 2554.10 2559.23 3912.76 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 0.864078D-24 -24.063447 -55.408134 Total V=0 0.101660D+13 12.007150 27.647485 Vib (Bot) 0.150169D-35 -35.823419 -82.486469 Vib (Bot) 1 0.677613D+00 -0.169018 -0.389179 Vib (Bot) 2 0.348684D+00 -0.457568 -1.053590 Vib (Bot) 3 0.278136D+00 -0.555743 -1.279646 Vib (V=0) 0.176676D+01 0.247179 0.569150 Vib (V=0) 1 0.134212D+01 0.127790 0.294247 Vib (V=0) 2 0.110957D+01 0.045156 0.103976 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 0.000011140 -0.000104808 -0.000000930 2 6 0.000095923 0.000042746 0.000000194 3 6 -0.000201239 0.000035917 -0.000000401 4 6 -0.000132427 0.000156920 0.000000444 5 1 0.000042559 0.000027295 0.000000187 6 1 -0.000002380 -0.000050512 0.000000186 7 1 0.000100822 -0.000033773 -0.000000311 8 1 0.000080012 -0.000070536 0.000000396 9 1 -0.000011542 -0.000026502 0.000000213 10 1 0.000017133 0.000023252 0.000000022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000201239 RMS 0.000067219 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000112115 RMS 0.000044967 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: D9 D10 D11 D12 D4 1 -0.51723 -0.49950 -0.49950 -0.48176 -0.02231 D8 D2 D6 D5 D1 1 -0.02231 -0.01119 -0.01119 0.00755 0.00755 Angle between quadratic step and forces= 42.36 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00044969 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000016 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 2.04176 -0.00005 0.00000 -0.00018 -0.00018 2.04158 R3 2.04231 -0.00001 0.00000 -0.00004 -0.00004 2.04228 R4 2.52314 0.00011 0.00000 0.00020 0.00020 2.52334 R5 2.04176 -0.00005 0.00000 -0.00018 -0.00018 2.04158 R6 2.04231 -0.00001 0.00000 -0.00004 -0.00004 2.04228 R7 2.77482 0.00002 0.00000 -0.00006 -0.00006 2.77476 R8 2.06885 -0.00009 0.00000 -0.00036 -0.00036 2.06849 R9 2.06885 -0.00009 0.00000 -0.00036 -0.00036 2.06849 A1 2.14740 0.00001 0.00000 0.00011 0.00011 2.14751 A2 2.16076 0.00002 0.00000 0.00023 0.00023 2.16099 A3 1.97503 -0.00003 0.00000 -0.00034 -0.00034 1.97469 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 2.18698 -0.00003 0.00000 -0.00022 -0.00022 2.18676 A8 2.10163 -0.00005 0.00000 -0.00047 -0.00047 2.10116 A9 1.99458 0.00008 0.00000 0.00069 0.00069 1.99527 A10 2.18698 -0.00003 0.00000 -0.00022 -0.00022 2.18676 A11 2.10163 -0.00005 0.00000 -0.00047 -0.00047 2.10116 A12 1.99458 0.00008 0.00000 0.00069 0.00069 1.99527 D1 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D2 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D3 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D4 3.14157 0.00000 0.00000 -0.00002 -0.00002 3.14156 D5 -3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D6 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D7 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D8 3.14157 0.00000 0.00000 -0.00002 -0.00002 3.14156 D9 -0.00042 0.00000 0.00000 -0.00042 -0.00042 -0.00083 D10 3.14119 0.00000 0.00000 -0.00040 -0.00040 3.14079 D11 3.14119 0.00000 0.00000 -0.00040 -0.00040 3.14079 D12 -0.00039 0.00000 0.00000 -0.00039 -0.00039 -0.00078 Item Value Threshold Converged? Maximum Force 0.000112 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.001128 0.001800 YES RMS Displacement 0.000450 0.001200 YES Predicted change in Energy=-1.634362D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.3352 -DE/DX = 0.0001 ! ! R2 R(1,5) 1.0805 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0807 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3352 -DE/DX = 0.0001 ! ! R5 R(2,6) 1.0805 -DE/DX = 0.0 ! ! R6 R(2,10) 1.0807 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4684 -DE/DX = 0.0 ! ! R8 R(3,7) 1.0948 -DE/DX = -0.0001 ! ! R9 R(4,8) 1.0948 -DE/DX = -0.0001 ! ! A1 A(4,1,5) 123.0367 -DE/DX = 0.0 ! ! A2 A(4,1,9) 123.8026 -DE/DX = 0.0 ! ! A3 A(5,1,9) 113.1606 -DE/DX = 0.0 ! ! A4 A(3,2,6) 123.0367 -DE/DX = 0.0 ! ! A5 A(3,2,10) 123.8027 -DE/DX = 0.0 ! ! A6 A(6,2,10) 113.1606 -DE/DX = 0.0 ! ! A7 A(2,3,4) 125.3045 -DE/DX = 0.0 ! ! A8 A(2,3,7) 120.4145 -DE/DX = -0.0001 ! ! A9 A(4,3,7) 114.281 -DE/DX = 0.0001 ! ! A10 A(1,4,3) 125.3046 -DE/DX = 0.0 ! ! A11 A(1,4,8) 120.4145 -DE/DX = -0.0001 ! ! A12 A(3,4,8) 114.281 -DE/DX = 0.0001 ! ! D1 D(5,1,4,3) -179.9995 -DE/DX = 0.0 ! ! D2 D(5,1,4,8) -0.0002 -DE/DX = 0.0 ! ! D3 D(9,1,4,3) -0.0004 -DE/DX = 0.0 ! ! D4 D(9,1,4,8) 179.9988 -DE/DX = 0.0 ! ! D5 D(6,2,3,4) -179.9999 -DE/DX = 0.0 ! ! D6 D(6,2,3,7) -0.0007 -DE/DX = 0.0 ! ! D7 D(10,2,3,4) -0.0003 -DE/DX = 0.0 ! ! D8 D(10,2,3,7) 179.999 -DE/DX = 0.0 ! ! D9 D(2,3,4,1) -0.0238 -DE/DX = 0.0 ! ! D10 D(2,3,4,8) 179.9769 -DE/DX = 0.0 ! ! D11 D(7,3,4,1) 179.9769 -DE/DX = 0.0 ! ! D12 D(7,3,4,8) -0.0224 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-280|Freq|RPM6|ZDO|C4H6|SSS14|30-Jan-2018|0| |#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,-2.3668177069,0.5151257882,-0.0000733819|C,-0.861 0169427,3.1232944772,-0.0012209019|C,-2.1904859095,2.9998472291,-0.001 5493501|C,-2.9246618307,1.7281943823,-0.0007692607|H,-2.9436393758,-0. 3984677236,0.0004803874|H,-0.358246697,4.0796408508,-0.001822561|H,-2. 8296420043,3.888690748,-0.0024524791|H,-4.0140037403,1.8372821447,-0.0 008044177|H,-1.2996939029,0.344071319,-0.0000201253|H,-0.17930493,2.28 46760842,-0.0003272797||Version=EM64W-G09RevD.01|State=1-A|HF=0.046914 4|RMSD=2.107e-010|RMSF=6.722e-005|ZeroPoint=0.07842|Thermal=0.0825361| Dipole=-0.0249597,0.0144103,-0.0000169|DipoleDeriv=-0.3677758,-0.01717 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AN ASS. 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 Tue Jan 30 12:35:47 2018.