Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3436. 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 14-Nov-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 1\butadiene MOs.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=modredundant freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/14=-1,18=120,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.69742 0.64436 -0.00004 C -1.39498 -0.5639 -0.00017 C 1.39497 -0.56389 -0.00006 C 0.69741 0.64434 0.00016 H -1.24728 1.59661 -0.0002 H -2.49463 -0.56355 0.00045 H 2.49473 -0.5636 -0.00032 H 1.24736 1.59654 0.00008 H -0.84561 -1.51574 0.00044 H 0.84554 -1.51569 0.00022 The following ModRedundant input section has been read: GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3952 estimate D2E/DX2 ! ! R2 R(1,4) 1.3948 estimate D2E/DX2 ! ! R3 R(1,5) 1.0996 estimate D2E/DX2 ! ! R4 R(2,6) 1.0997 estimate D2E/DX2 ! ! R5 R(2,9) 1.099 estimate D2E/DX2 ! ! R6 R(3,4) 1.3951 estimate D2E/DX2 ! ! R7 R(3,7) 1.0998 estimate D2E/DX2 ! ! R8 R(3,10) 1.099 estimate D2E/DX2 ! ! R9 R(4,8) 1.0996 estimate D2E/DX2 ! ! A1 A(2,1,4) 119.9985 estimate D2E/DX2 ! ! A2 A(2,1,5) 119.9972 estimate D2E/DX2 ! ! A3 A(4,1,5) 120.0043 estimate D2E/DX2 ! ! A4 A(1,2,6) 119.9808 estimate D2E/DX2 ! ! A5 A(1,2,9) 120.0086 estimate D2E/DX2 ! ! A6 A(6,2,9) 120.0106 estimate D2E/DX2 ! ! A7 A(4,3,7) 119.984 estimate D2E/DX2 ! ! A8 A(4,3,10) 120.0047 estimate D2E/DX2 ! ! A9 A(7,3,10) 120.0113 estimate D2E/DX2 ! ! A10 A(1,4,3) 120.0 estimate D2E/DX2 ! ! A11 A(1,4,8) 120.008 estimate D2E/DX2 ! ! A12 A(3,4,8) 119.992 estimate D2E/DX2 ! ! D1 D(4,1,2,6) 179.9532 estimate D2E/DX2 ! ! D2 D(4,1,2,9) 0.0323 estimate D2E/DX2 ! ! D3 D(5,1,2,6) -0.052 estimate D2E/DX2 ! ! D4 D(5,1,2,9) -179.9729 estimate D2E/DX2 ! ! D5 D(2,1,4,3) 0.0149 estimate D2E/DX2 ! ! D6 D(2,1,4,8) 179.9892 estimate D2E/DX2 ! ! D7 D(5,1,4,3) -179.9798 estimate D2E/DX2 ! ! D8 D(5,1,4,8) -0.0056 estimate D2E/DX2 ! ! D9 D(7,3,4,1) 179.975 estimate D2E/DX2 ! ! D10 D(7,3,4,8) 0.0007 estimate D2E/DX2 ! ! D11 D(10,3,4,1) -0.0376 estimate D2E/DX2 ! ! D12 D(10,3,4,8) 179.9881 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 -0.697417 0.644356 -0.000044 2 6 0 -1.394979 -0.563899 -0.000167 3 6 0 1.394968 -0.563893 -0.000064 4 6 0 0.697412 0.644340 0.000165 5 1 0 -1.247283 1.596611 -0.000199 6 1 0 -2.494634 -0.563547 0.000446 7 1 0 2.494729 -0.563597 -0.000315 8 1 0 1.247358 1.596542 0.000082 9 1 0 -0.845607 -1.515735 0.000437 10 1 0 0.845535 -1.515694 0.000216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395160 0.000000 3 C 2.416183 2.789946 0.000000 4 C 1.394829 2.416183 1.395138 0.000000 5 H 1.099610 2.165553 3.413102 2.165331 0.000000 6 H 2.165414 1.099655 3.889601 3.412938 2.494427 7 H 3.413055 3.889707 1.099761 2.165516 4.320781 8 H 2.165366 3.413129 2.165472 1.099604 2.494641 9 H 2.165168 1.099000 2.434375 2.654587 3.138159 10 H 2.654528 2.434300 1.099000 2.165107 3.750511 6 7 8 9 10 6 H 0.000000 7 H 4.989362 0.000000 8 H 4.320704 2.494420 0.000000 9 H 1.904193 3.473386 3.750570 0.000000 10 H 3.473228 1.904292 3.138068 1.691143 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.697417 0.644356 -0.000044 2 6 0 -1.394979 -0.563899 -0.000167 3 6 0 1.394968 -0.563893 -0.000064 4 6 0 0.697412 0.644340 0.000164 5 1 0 -1.247283 1.596611 -0.000199 6 1 0 -2.494634 -0.563547 0.000446 7 1 0 2.494729 -0.563597 -0.000315 8 1 0 1.247358 1.596542 0.000082 9 1 0 -0.845607 -1.515735 0.000437 10 1 0 0.845535 -1.515694 0.000216 --------------------------------------------------------------------- Rotational constants (GHZ): 18.0570720 6.6939839 4.8835796 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.317927506953 1.217655953830 -0.000083057243 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 -2.636127510565 -1.065614851077 -0.000316230551 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 2.636106751817 -1.065603297323 -0.000121456478 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 1.317917607610 1.217625627489 0.000310856169 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 -2.357023697102 3.017157848011 -0.000375492362 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 -4.714174603581 -1.064949802727 0.000841963699 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H7 Shell 7 S 6 bf 19 - 19 4.714353872342 -1.065044086598 -0.000595777737 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 2.357164819533 3.017026651056 0.000154708099 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 -1.597966545880 -2.864324628756 0.000825768746 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 1.597830103235 -2.864246578504 0.000408158168 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 71.0894331314 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.632571283222E-01 A.U. after 12 cycles NFock= 11 Conv=0.35D-08 -V/T= 1.0048 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.03877 -0.90159 -0.81200 -0.65973 -0.62501 Alpha occ. eigenvalues -- -0.54868 -0.50126 -0.45783 -0.44821 -0.43432 Alpha occ. eigenvalues -- -0.33228 Alpha virt. eigenvalues -- -0.00118 0.07145 0.17691 0.18118 0.20728 Alpha virt. eigenvalues -- 0.20753 0.21543 0.21711 0.23015 0.23077 Alpha virt. eigenvalues -- 0.24445 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03877 -0.90159 -0.81200 -0.65973 -0.62501 1 1 C 1S 0.51371 0.32396 -0.28900 -0.30466 0.01300 2 1PX 0.10209 -0.22996 -0.20185 0.18588 -0.33576 3 1PY -0.09910 -0.10360 -0.25396 -0.14987 0.24073 4 1PZ 0.00002 -0.00001 -0.00001 0.00008 -0.00006 5 2 C 1S 0.35229 0.47098 0.37840 0.26533 0.09085 6 1PX 0.11515 -0.00637 -0.04640 -0.11163 -0.36632 7 1PY 0.10449 0.11419 -0.14211 -0.30073 0.13789 8 1PZ 0.00006 0.00008 0.00010 0.00013 0.00001 9 3 C 1S 0.35228 -0.47093 0.37845 -0.26534 0.09097 10 1PX -0.11516 -0.00634 0.04637 -0.11149 0.36634 11 1PY 0.10449 -0.11422 -0.14208 0.30079 0.13777 12 1PZ 0.00003 -0.00002 0.00002 0.00004 -0.00008 13 4 C 1S 0.51371 -0.32400 -0.28892 0.30468 0.01290 14 1PX -0.10209 -0.22994 0.20190 0.18598 0.33571 15 1PY -0.09910 0.10359 -0.25398 0.14998 0.24065 16 1PZ -0.00005 0.00003 0.00002 0.00003 -0.00002 17 5 H 1S 0.17054 0.15940 -0.19572 -0.28455 0.25222 18 6 H 1S 0.10987 0.22064 0.20256 0.20491 0.27881 19 7 H 1S 0.10984 -0.22058 0.20255 -0.20483 0.27887 20 8 H 1S 0.17054 -0.15943 -0.19567 0.28466 0.25212 21 9 H 1S 0.16256 0.14990 0.25763 0.23201 -0.16249 22 10 H 1S 0.16256 -0.14987 0.25764 -0.23210 -0.16239 6 7 8 9 10 O O O O O Eigenvalues -- -0.54868 -0.50126 -0.45783 -0.44821 -0.43432 1 1 C 1S 0.02353 0.05622 0.02937 0.05823 0.00008 2 1PX -0.19691 0.01047 0.45541 -0.00942 -0.00024 3 1PY -0.37945 -0.28001 -0.09534 0.35128 0.00006 4 1PZ -0.00012 -0.00013 0.00028 -0.00022 0.57415 5 2 C 1S -0.01235 0.06531 0.01285 -0.00983 -0.00015 6 1PX 0.07119 0.49920 -0.34205 0.12660 0.00028 7 1PY 0.44751 0.01026 0.01947 -0.41800 -0.00002 8 1PZ -0.00017 -0.00014 0.00020 -0.00005 0.41272 9 3 C 1S -0.01236 -0.06528 0.01286 0.00985 -0.00003 10 1PX -0.07120 0.49918 0.34203 0.12678 0.00021 11 1PY 0.44747 -0.01027 0.01924 0.41805 0.00022 12 1PZ -0.00002 -0.00023 -0.00011 -0.00025 0.41274 13 4 C 1S 0.02353 -0.05622 0.02942 -0.05821 0.00001 14 1PX 0.19690 0.01054 -0.45540 -0.00964 0.00012 15 1PY -0.37942 0.28002 -0.09513 -0.35137 -0.00014 16 1PZ -0.00008 -0.00012 0.00005 -0.00030 0.57417 17 5 H 1S -0.15277 -0.15565 -0.23794 0.29470 0.00013 18 6 H 1S -0.06468 -0.33510 0.27959 -0.10063 -0.00018 19 7 H 1S -0.06470 0.33510 0.27958 0.10077 0.00008 20 8 H 1S -0.15274 0.15569 -0.23777 -0.29483 -0.00008 21 9 H 1S -0.28935 0.16804 -0.17442 0.29179 0.00017 22 10 H 1S -0.28933 -0.16802 -0.17428 -0.29190 -0.00015 11 12 13 14 15 O V V V V Eigenvalues -- -0.33228 -0.00118 0.07145 0.17691 0.18118 1 1 C 1S 0.00001 0.00004 -0.00004 0.15219 -0.06121 2 1PX -0.00016 0.00011 0.00006 0.58077 0.04911 3 1PY -0.00005 -0.00004 -0.00003 0.09091 0.40766 4 1PZ 0.40593 -0.41274 -0.57898 0.00014 0.00001 5 2 C 1S -0.00020 -0.00020 -0.00016 0.05106 0.09508 6 1PX 0.00010 0.00008 0.00007 0.21762 0.07359 7 1PY 0.00015 0.00014 0.00013 0.12535 0.40102 8 1PZ 0.57900 0.57416 0.40591 -0.00008 -0.00007 9 3 C 1S 0.00004 -0.00005 -0.00001 -0.05090 0.09509 10 1PX -0.00022 0.00016 -0.00009 0.21764 -0.07358 11 1PY -0.00002 0.00002 -0.00005 -0.12528 0.40104 12 1PZ -0.57898 0.57415 -0.40594 -0.00010 0.00000 13 4 C 1S -0.00006 -0.00007 0.00008 -0.15227 -0.06114 14 1PX 0.00009 0.00003 0.00001 0.58070 -0.04921 15 1PY 0.00006 0.00002 -0.00003 -0.09083 0.40769 16 1PZ -0.40592 -0.41271 0.57900 0.00004 0.00005 17 5 H 1S -0.00002 -0.00003 0.00004 0.10674 -0.31617 18 6 H 1S 0.00001 0.00012 0.00012 0.22372 -0.00317 19 7 H 1S -0.00007 -0.00001 0.00003 -0.22385 -0.00315 20 8 H 1S 0.00008 0.00001 -0.00002 -0.10675 -0.31620 21 9 H 1S 0.00004 0.00009 0.00009 -0.06467 0.22886 22 10 H 1S 0.00003 0.00003 -0.00004 0.06463 0.22887 16 17 18 19 20 V V V V V Eigenvalues -- 0.20728 0.20753 0.21543 0.21711 0.23015 1 1 C 1S 0.25282 -0.47899 -0.14607 -0.13587 0.14687 2 1PX -0.16811 -0.02092 0.08508 0.01879 0.24746 3 1PY -0.14921 0.16636 -0.11611 -0.39847 -0.01175 4 1PZ -0.00002 0.00005 0.00010 0.00000 -0.00001 5 2 C 1S -0.32237 0.23379 -0.30924 0.01399 0.25134 6 1PX -0.34371 0.08485 0.22082 0.03787 -0.34990 7 1PY 0.01102 0.32410 0.17796 -0.25267 -0.02254 8 1PZ -0.00014 0.00004 -0.00027 0.00009 0.00020 9 3 C 1S -0.31433 -0.24478 -0.30941 -0.01416 -0.25406 10 1PX 0.34072 0.09600 -0.22143 0.03795 -0.35521 11 1PY 0.02170 -0.32339 0.17828 0.25275 0.01661 12 1PZ -0.00013 0.00000 0.00004 -0.00002 0.00006 13 4 C 1S 0.23663 0.48702 -0.14691 0.13584 -0.14049 14 1PX 0.16880 -0.01536 -0.08456 0.01878 0.25306 15 1PY -0.14367 -0.17138 -0.11609 0.39833 0.01471 16 1PZ -0.00003 -0.00014 -0.00001 0.00000 0.00003 17 5 H 1S -0.14674 0.22646 0.22414 0.41866 0.01894 18 6 H 1S -0.09072 -0.11084 0.43198 0.02494 -0.47009 19 7 H 1S -0.09445 0.10826 0.43260 -0.02488 0.47660 20 8 H 1S -0.13902 -0.23099 0.22451 -0.41854 -0.02754 21 9 H 1S 0.37653 0.06259 0.21056 -0.28472 -0.05996 22 10 H 1S 0.37829 -0.04978 0.21070 0.28492 0.05571 21 22 V V Eigenvalues -- 0.23077 0.24445 1 1 C 1S -0.25502 -0.00493 2 1PX 0.23084 -0.10852 3 1PY -0.11665 0.26318 4 1PZ 0.00002 -0.00006 5 2 C 1S 0.13719 0.28197 6 1PX -0.24273 0.20237 7 1PY 0.23740 -0.19200 8 1PZ 0.00006 0.00019 9 3 C 1S 0.13119 -0.28194 10 1PX 0.23424 0.20249 11 1PY 0.23777 0.19201 12 1PZ -0.00006 -0.00010 13 4 C 1S -0.25841 0.00493 14 1PX -0.22497 -0.10854 15 1PY -0.11635 -0.26320 16 1PZ 0.00005 0.00002 17 5 H 1S 0.34433 -0.20729 18 6 H 1S -0.30788 -0.01167 19 7 H 1S -0.29653 0.01155 20 8 H 1S 0.34382 0.20732 21 9 H 1S 0.16514 -0.46739 22 10 H 1S 0.16637 0.46743 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10664 2 1PX -0.03186 0.99541 3 1PY 0.06139 -0.03732 1.04068 4 1PZ 0.00004 -0.00003 -0.00006 0.98885 5 2 C 1S 0.29544 -0.24169 -0.43197 -0.00031 1.14490 6 1PX 0.25362 -0.08185 -0.32027 0.00005 -0.03361 7 1PY 0.42498 -0.32862 -0.45841 0.00012 -0.06189 8 1PZ 0.00003 -0.00017 0.00001 0.94399 -0.00011 9 3 C 1S -0.00390 -0.00897 0.00927 -0.00001 -0.04134 10 1PX 0.01587 0.02087 0.00871 0.00003 0.02864 11 1PY 0.00550 -0.01626 0.00749 0.00000 0.02305 12 1PZ -0.00003 -0.00003 0.00004 0.00390 0.00010 13 4 C 1S 0.28929 0.49260 -0.00593 0.00008 -0.00390 14 1PX -0.49258 -0.64482 -0.00406 -0.00010 0.00897 15 1PY -0.00591 0.00408 0.10049 0.00000 0.00926 16 1PZ -0.00002 -0.00008 -0.00001 0.32977 0.00000 17 5 H 1S 0.56721 -0.40000 0.69483 -0.00011 -0.01146 18 6 H 1S -0.01488 0.00314 0.01518 0.00010 0.56493 19 7 H 1S 0.04771 0.06394 -0.00437 0.00002 0.01546 20 8 H 1S -0.01986 -0.02394 0.00161 0.00000 0.04256 21 9 H 1S -0.00135 0.00872 0.02184 0.00009 0.56318 22 10 H 1S -0.01854 -0.02194 0.00117 -0.00001 0.00213 6 7 8 9 10 6 1PX 1.09879 7 1PY -0.04327 1.05815 8 1PZ 0.00001 -0.00002 1.01115 9 3 C 1S -0.02864 0.02305 0.00003 1.14492 10 1PX 0.01213 -0.01676 -0.00009 0.03363 1.09879 11 1PY 0.01676 -0.05524 0.00003 -0.06189 0.04327 12 1PZ -0.00004 -0.00006 -0.32977 -0.00003 0.00000 13 4 C 1S -0.01587 0.00549 -0.00001 0.29545 -0.25361 14 1PX 0.02087 0.01626 0.00001 0.24169 -0.08183 15 1PY -0.00871 0.00749 0.00000 -0.43198 0.32025 16 1PZ 0.00000 0.00000 0.00389 -0.00012 0.00026 17 5 H 1S -0.00562 -0.02718 0.00000 0.04256 -0.03290 18 6 H 1S -0.80684 -0.00034 0.00024 0.01546 -0.01033 19 7 H 1S 0.01033 -0.00928 -0.00001 0.56491 0.80685 20 8 H 1S 0.03290 0.05687 0.00001 -0.01145 0.00562 21 9 H 1S 0.39863 -0.69562 0.00029 0.00212 -0.02260 22 10 H 1S 0.02260 -0.00383 0.00000 0.56318 -0.39865 11 12 13 14 15 11 1PY 1.05815 12 1PZ -0.00002 1.01113 13 4 C 1S 0.42498 0.00018 1.10663 14 1PX 0.32862 0.00006 0.03185 0.99541 15 1PY -0.45842 -0.00015 0.06139 0.03732 1.04069 16 1PZ -0.00007 0.94399 0.00005 0.00000 -0.00001 17 5 H 1S 0.05687 0.00005 -0.01986 0.02393 0.00161 18 6 H 1S -0.00928 -0.00004 0.04771 -0.06393 -0.00436 19 7 H 1S -0.00037 -0.00016 -0.01488 -0.00315 0.01518 20 8 H 1S -0.02717 -0.00004 0.56721 0.40003 0.69482 21 9 H 1S -0.00382 -0.00003 -0.01855 0.02194 0.00117 22 10 H 1S -0.69562 0.00014 -0.00135 -0.00872 0.02183 16 17 18 19 20 16 1PZ 0.98887 17 5 H 1S -0.00002 0.85683 18 6 H 1S -0.00002 -0.01572 0.85256 19 7 H 1S 0.00000 -0.01311 0.00026 0.85255 20 8 H 1S -0.00004 -0.01330 -0.01311 -0.01573 0.85683 21 9 H 1S 0.00000 0.07946 -0.02073 -0.00039 0.00859 22 10 H 1S 0.00003 0.00859 -0.00039 -0.02074 0.07946 21 22 21 9 H 1S 0.84604 22 10 H 1S 0.08715 0.84604 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10664 2 1PX 0.00000 0.99541 3 1PY 0.00000 0.00000 1.04068 4 1PZ 0.00000 0.00000 0.00000 0.98885 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.14490 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 1.09879 7 1PY 0.00000 1.05815 8 1PZ 0.00000 0.00000 1.01115 9 3 C 1S 0.00000 0.00000 0.00000 1.14492 10 1PX 0.00000 0.00000 0.00000 0.00000 1.09879 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 1.05815 12 1PZ 0.00000 1.01113 13 4 C 1S 0.00000 0.00000 1.10663 14 1PX 0.00000 0.00000 0.00000 0.99541 15 1PY 0.00000 0.00000 0.00000 0.00000 1.04069 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 0.98887 17 5 H 1S 0.00000 0.85683 18 6 H 1S 0.00000 0.00000 0.85256 19 7 H 1S 0.00000 0.00000 0.00000 0.85255 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.85683 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 0.84604 22 10 H 1S 0.00000 0.84604 Gross orbital populations: 1 1 1 C 1S 1.10664 2 1PX 0.99541 3 1PY 1.04068 4 1PZ 0.98885 5 2 C 1S 1.14490 6 1PX 1.09879 7 1PY 1.05815 8 1PZ 1.01115 9 3 C 1S 1.14492 10 1PX 1.09879 11 1PY 1.05815 12 1PZ 1.01113 13 4 C 1S 1.10663 14 1PX 0.99541 15 1PY 1.04069 16 1PZ 0.98887 17 5 H 1S 0.85683 18 6 H 1S 0.85256 19 7 H 1S 0.85255 20 8 H 1S 0.85683 21 9 H 1S 0.84604 22 10 H 1S 0.84604 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.131576 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.312990 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.312986 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.131602 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856825 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852561 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 0.852547 0.000000 0.000000 0.000000 8 H 0.000000 0.856827 0.000000 0.000000 9 H 0.000000 0.000000 0.846042 0.000000 10 H 0.000000 0.000000 0.000000 0.846044 Mulliken charges: 1 1 C -0.131576 2 C -0.312990 3 C -0.312986 4 C -0.131602 5 H 0.143175 6 H 0.147439 7 H 0.147453 8 H 0.143173 9 H 0.153958 10 H 0.153956 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.011598 2 C -0.011593 3 C -0.011577 4 C 0.011571 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= 0.0407 Z= 0.0010 Tot= 0.0408 N-N= 7.108943313136D+01 E-N=-1.154856962842D+02 KE=-1.304729785345D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.038767 -1.019789 2 O -0.901585 -0.885613 3 O -0.812004 -0.801780 4 O -0.659732 -0.657463 5 O -0.625006 -0.592920 6 O -0.548678 -0.492297 7 O -0.501257 -0.475916 8 O -0.457833 -0.435935 9 O -0.448207 -0.433757 10 O -0.434325 -0.403445 11 O -0.332284 -0.324734 12 V -0.001183 -0.255393 13 V 0.071454 -0.207025 14 V 0.176911 -0.142106 15 V 0.181180 -0.174026 16 V 0.207283 -0.202745 17 V 0.207531 -0.188438 18 V 0.215430 -0.221898 19 V 0.217115 -0.190706 20 V 0.230155 -0.184892 21 V 0.230772 -0.190003 22 V 0.244451 -0.189352 Total kinetic energy from orbitals=-1.304729785345D+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 -0.080958831 -0.047876253 -0.000015880 2 6 0.011998913 0.051500855 0.000112552 3 6 -0.011954846 0.051475930 0.000033466 4 6 0.080966528 -0.047863822 -0.000048040 5 1 0.002770622 -0.004573545 0.000000307 6 1 0.013480093 -0.004999142 -0.000045245 7 1 -0.013532690 -0.004994731 0.000006567 8 1 -0.002776558 -0.004563896 0.000006756 9 1 -0.011704546 0.005950487 -0.000035886 10 1 0.011711316 0.005944116 -0.000014598 ------------------------------------------------------------------- Cartesian Forces: Max 0.080966528 RMS 0.028342444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.064413746 RMS 0.019773826 Search for a local minimum. Step number 1 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.02153 0.02153 0.02153 0.02153 0.02155 Eigenvalues --- 0.02155 0.02157 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.33709 0.33720 0.33725 0.33726 0.33793 Eigenvalues --- 0.33793 0.46432 0.46436 0.46488 RFO step: Lambda=-3.18643292D-02 EMin= 2.15277810D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.18401322 RMS(Int)= 0.00765854 Iteration 2 RMS(Cart)= 0.01104847 RMS(Int)= 0.00001286 Iteration 3 RMS(Cart)= 0.00002795 RMS(Int)= 0.00000008 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63647 -0.05231 0.00000 -0.10543 -0.10543 2.53104 R2 2.63585 0.06441 0.00000 0.12967 0.12967 2.76552 R3 2.07796 -0.00535 0.00000 -0.01448 -0.01448 2.06348 R4 2.07805 -0.01348 0.00000 -0.03653 -0.03653 2.04152 R5 2.07681 -0.01100 0.00000 -0.02976 -0.02976 2.04705 R6 2.63643 -0.05229 0.00000 -0.10538 -0.10538 2.53105 R7 2.07825 -0.01353 0.00000 -0.03668 -0.03668 2.04156 R8 2.07681 -0.01100 0.00000 -0.02975 -0.02975 2.04705 R9 2.07795 -0.00534 0.00000 -0.01447 -0.01447 2.06348 A1 2.09437 0.02820 0.00000 0.11198 0.11198 2.20634 A2 2.09435 -0.01398 0.00000 -0.05538 -0.05538 2.03897 A3 2.09447 -0.01422 0.00000 -0.05660 -0.05660 2.03787 A4 2.09406 0.00196 0.00000 0.01022 0.01022 2.10428 A5 2.09455 0.00646 0.00000 0.03366 0.03366 2.12820 A6 2.09458 -0.00842 0.00000 -0.04388 -0.04388 2.05070 A7 2.09411 0.00195 0.00000 0.01017 0.01017 2.10428 A8 2.09448 0.00647 0.00000 0.03373 0.03373 2.12820 A9 2.09459 -0.00842 0.00000 -0.04389 -0.04389 2.05070 A10 2.09440 0.02820 0.00000 0.11196 0.11196 2.20636 A11 2.09453 -0.01423 0.00000 -0.05664 -0.05664 2.03789 A12 2.09426 -0.01397 0.00000 -0.05532 -0.05532 2.03893 D1 3.14078 0.00004 0.00000 0.00072 0.00072 3.14150 D2 0.00056 -0.00003 0.00000 -0.00052 -0.00052 0.00005 D3 -0.00091 0.00004 0.00000 0.00066 0.00066 -0.00024 D4 -3.14112 -0.00003 0.00000 -0.00058 -0.00058 3.14149 D5 0.00026 -0.00001 0.00000 -0.00014 -0.00014 0.00012 D6 3.14140 0.00001 0.00000 0.00011 0.00011 3.14151 D7 -3.14124 0.00000 0.00000 -0.00008 -0.00008 -3.14132 D8 -0.00010 0.00001 0.00000 0.00017 0.00017 0.00007 D9 3.14116 0.00001 0.00000 0.00017 0.00017 3.14133 D10 0.00001 0.00000 0.00000 -0.00007 -0.00007 -0.00006 D11 -0.00066 0.00002 0.00000 0.00029 0.00029 -0.00036 D12 3.14138 0.00000 0.00000 0.00005 0.00005 3.14144 Item Value Threshold Converged? Maximum Force 0.064414 0.000450 NO RMS Force 0.019774 0.000300 NO Maximum Displacement 0.532232 0.001800 NO RMS Displacement 0.178242 0.001200 NO Predicted change in Energy=-1.733178D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.731719 0.550625 0.000083 2 6 0 -1.526808 -0.527217 0.000156 3 6 0 1.526808 -0.527251 -0.000023 4 6 0 0.731729 0.550606 0.000061 5 1 0 -1.223386 1.525617 -0.000113 6 1 0 -2.601510 -0.417132 0.000251 7 1 0 2.601535 -0.417180 -0.000280 8 1 0 1.223443 1.525577 -0.000083 9 1 0 -1.127191 -1.534064 0.000252 10 1 0 1.127180 -1.534097 0.000249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339369 0.000000 3 C 2.502551 3.053616 0.000000 4 C 1.463448 2.502537 1.339376 0.000000 5 H 1.091946 2.075137 3.431885 2.184748 0.000000 6 H 2.105391 1.080325 4.129786 3.470879 2.381911 7 H 3.470912 4.129810 1.080349 2.105418 4.290045 8 H 2.184762 3.431886 2.075123 1.091948 2.446829 9 H 2.121870 1.083252 2.838553 2.793105 3.061194 10 H 2.793130 2.838567 1.083255 2.121879 3.858370 6 7 8 9 10 6 H 0.000000 7 H 5.203045 0.000000 8 H 4.290032 2.381900 0.000000 9 H 1.849636 3.892407 3.858353 0.000000 10 H 3.892395 1.849656 3.061188 2.254372 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.731731 0.569639 0.000018 2 6 0 -1.526806 -0.508213 0.000092 3 6 0 1.526810 -0.508208 -0.000088 4 6 0 0.731717 0.569639 -0.000004 5 1 0 -1.223411 1.544625 -0.000177 6 1 0 -2.601509 -0.398143 0.000187 7 1 0 2.601536 -0.398123 -0.000344 8 1 0 1.223418 1.544616 -0.000147 9 1 0 -1.127176 -1.515056 0.000187 10 1 0 1.127196 -1.515059 0.000184 --------------------------------------------------------------------- Rotational constants (GHZ): 21.2954593 5.7418242 4.5224508 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 70.6439579251 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 1\butadiene MOs.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000024 -0.000029 -0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.484553558415E-01 A.U. after 13 cycles NFock= 12 Conv=0.39D-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 -0.004251859 -0.001945577 -0.000004182 2 6 0.008158673 0.002214049 0.000012198 3 6 -0.008154223 0.002218258 0.000011960 4 6 0.004262283 -0.001952022 -0.000017021 5 1 0.004476023 0.004985515 0.000005472 6 1 -0.000208691 -0.005165833 -0.000005556 7 1 0.000195572 -0.005166153 0.000003685 8 1 -0.004478458 0.004986462 0.000001428 9 1 -0.004890645 -0.000088306 -0.000000345 10 1 0.004891325 -0.000086393 -0.000007639 ------------------------------------------------------------------- Cartesian Forces: Max 0.008158673 RMS 0.003548928 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008284125 RMS 0.003346799 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= -1.48D-02 DEPred=-1.73D-02 R= 8.54D-01 TightC=F SS= 1.41D+00 RLast= 2.96D-01 DXNew= 5.0454D-01 8.8918D-01 Trust test= 8.54D-01 RLast= 2.96D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02153 0.02153 0.02153 0.02153 0.02155 Eigenvalues --- 0.02155 0.02157 0.14702 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16146 0.22000 0.24748 Eigenvalues --- 0.33481 0.33714 0.33726 0.33753 0.33793 Eigenvalues --- 0.34079 0.46362 0.46434 0.50167 RFO step: Lambda=-1.95637257D-03 EMin= 2.15277808D-02 Quartic linear search produced a step of -0.03043. Iteration 1 RMS(Cart)= 0.02617462 RMS(Int)= 0.00040757 Iteration 2 RMS(Cart)= 0.00041636 RMS(Int)= 0.00000127 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000127 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53104 0.00063 0.00321 -0.00814 -0.00493 2.52611 R2 2.76552 -0.00328 -0.00395 0.00480 0.00086 2.76637 R3 2.06348 0.00244 0.00044 0.00567 0.00611 2.06959 R4 2.04152 -0.00032 0.00111 -0.00417 -0.00306 2.03846 R5 2.04705 -0.00172 0.00091 -0.00756 -0.00666 2.04039 R6 2.53105 0.00062 0.00321 -0.00815 -0.00495 2.52611 R7 2.04156 -0.00033 0.00112 -0.00422 -0.00310 2.03846 R8 2.04705 -0.00172 0.00091 -0.00757 -0.00666 2.04039 R9 2.06348 0.00244 0.00044 0.00567 0.00611 2.06959 A1 2.20634 -0.00368 -0.00341 -0.00619 -0.00960 2.19675 A2 2.03897 0.00828 0.00169 0.04168 0.04337 2.08234 A3 2.03787 -0.00460 0.00172 -0.03549 -0.03377 2.00410 A4 2.10428 0.00390 -0.00031 0.02423 0.02391 2.12820 A5 2.12820 0.00274 -0.00102 0.01931 0.01829 2.14649 A6 2.05070 -0.00664 0.00134 -0.04354 -0.04221 2.00850 A7 2.10428 0.00390 -0.00031 0.02421 0.02390 2.12819 A8 2.12820 0.00274 -0.00103 0.01932 0.01830 2.14650 A9 2.05070 -0.00663 0.00134 -0.04354 -0.04220 2.00850 A10 2.20636 -0.00368 -0.00341 -0.00620 -0.00961 2.19675 A11 2.03789 -0.00460 0.00172 -0.03551 -0.03379 2.00411 A12 2.03893 0.00828 0.00168 0.04171 0.04339 2.08233 D1 3.14150 0.00000 -0.00002 0.00020 0.00018 -3.14151 D2 0.00005 0.00000 0.00002 -0.00012 -0.00011 -0.00006 D3 -0.00024 0.00001 -0.00002 0.00033 0.00031 0.00007 D4 3.14149 0.00000 0.00002 0.00000 0.00002 3.14151 D5 0.00012 0.00000 0.00000 -0.00005 -0.00005 0.00008 D6 3.14151 0.00000 0.00000 0.00019 0.00018 -3.14149 D7 -3.14132 0.00000 0.00000 -0.00019 -0.00018 -3.14150 D8 0.00007 0.00000 -0.00001 0.00006 0.00005 0.00012 D9 3.14133 0.00000 -0.00001 0.00023 0.00022 3.14155 D10 -0.00006 0.00000 0.00000 -0.00001 -0.00001 -0.00007 D11 -0.00036 0.00001 -0.00001 0.00036 0.00035 -0.00001 D12 3.14144 0.00000 0.00000 0.00013 0.00012 3.14156 Item Value Threshold Converged? Maximum Force 0.008284 0.000450 NO RMS Force 0.003347 0.000300 NO Maximum Displacement 0.065953 0.001800 NO RMS Displacement 0.026205 0.001200 NO Predicted change in Energy=-1.010559D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.731937 0.557375 0.000050 2 6 0 -1.515116 -0.525935 0.000247 3 6 0 1.515118 -0.525969 -0.000013 4 6 0 0.731965 0.557357 -0.000037 5 1 0 -1.191762 1.551346 -0.000082 6 1 0 -2.591289 -0.452033 0.000221 7 1 0 2.591293 -0.452081 -0.000120 8 1 0 1.191820 1.551315 -0.000105 9 1 0 -1.125537 -1.532932 0.000310 10 1 0 1.125528 -1.532961 0.000084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336761 0.000000 3 C 2.494572 3.030235 0.000000 4 C 1.463902 2.494573 1.336759 0.000000 5 H 1.095179 2.102298 3.412102 2.165350 0.000000 6 H 2.115679 1.078708 4.107073 3.473167 2.443810 7 H 3.473162 4.107073 1.078708 2.115672 4.280797 8 H 2.165354 3.412107 2.102291 1.095180 2.383582 9 H 2.127042 1.079729 2.826135 2.796359 3.084989 10 H 2.796369 2.826146 1.079728 2.127045 3.857821 6 7 8 9 10 6 H 0.000000 7 H 5.182582 0.000000 8 H 4.280809 2.443792 0.000000 9 H 1.821201 3.870796 3.857814 0.000000 10 H 3.870805 1.821199 3.084988 2.251065 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.731951 0.573713 -0.000010 2 6 0 -1.515118 -0.509606 0.000188 3 6 0 1.515116 -0.509606 -0.000073 4 6 0 0.731951 0.573711 -0.000096 5 1 0 -1.191787 1.567679 -0.000142 6 1 0 -2.591292 -0.435715 0.000161 7 1 0 2.591290 -0.435708 -0.000180 8 1 0 1.191796 1.567674 -0.000165 9 1 0 -1.125529 -1.516598 0.000250 10 1 0 1.125536 -1.516603 0.000024 --------------------------------------------------------------------- Rotational constants (GHZ): 20.9753398 5.8154330 4.5530856 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 70.6975701693 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 1\butadiene MOs.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000019 -0.000008 0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.471357992508E-01 A.U. after 10 cycles NFock= 9 Conv=0.81D-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 -0.003121081 0.000300387 0.000000341 2 6 0.003452114 0.002066142 -0.000011017 3 6 -0.003449616 0.002063709 -0.000002520 4 6 0.003119425 0.000302684 0.000003510 5 1 0.001249361 0.000895300 0.000001081 6 1 -0.000917552 -0.002224176 0.000004375 7 1 0.000918132 -0.002224709 0.000001602 8 1 -0.001250265 0.000895420 -0.000001472 9 1 -0.001755104 -0.001037409 0.000004276 10 1 0.001754586 -0.001037346 -0.000000176 ------------------------------------------------------------------- Cartesian Forces: Max 0.003452114 RMS 0.001598109 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002918371 RMS 0.001184029 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= -1.32D-03 DEPred=-1.01D-03 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 1.09D-01 DXNew= 8.4853D-01 3.2640D-01 Trust test= 1.31D+00 RLast= 1.09D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02153 0.02153 0.02153 0.02153 0.02155 Eigenvalues --- 0.02155 0.02157 0.09964 0.16000 0.16000 Eigenvalues --- 0.16000 0.16019 0.16666 0.22000 0.23670 Eigenvalues --- 0.33714 0.33726 0.33743 0.33793 0.33864 Eigenvalues --- 0.34447 0.46434 0.46968 0.49662 RFO step: Lambda=-9.15263848D-05 EMin= 2.15277773D-02 Quartic linear search produced a step of 0.48710. Iteration 1 RMS(Cart)= 0.01456976 RMS(Int)= 0.00015833 Iteration 2 RMS(Cart)= 0.00016603 RMS(Int)= 0.00000067 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000067 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52611 0.00051 -0.00240 0.00056 -0.00184 2.52427 R2 2.76637 0.00109 0.00042 0.00720 0.00762 2.77399 R3 2.06959 0.00029 0.00298 -0.00196 0.00102 2.07061 R4 2.03846 0.00076 -0.00149 0.00362 0.00213 2.04060 R5 2.04039 0.00033 -0.00324 0.00358 0.00033 2.04072 R6 2.52611 0.00052 -0.00241 0.00058 -0.00182 2.52428 R7 2.03846 0.00076 -0.00151 0.00364 0.00213 2.04059 R8 2.04039 0.00033 -0.00325 0.00358 0.00033 2.04072 R9 2.06959 0.00029 0.00298 -0.00196 0.00102 2.07061 A1 2.19675 -0.00157 -0.00468 -0.00281 -0.00748 2.18927 A2 2.08234 0.00235 0.02113 -0.00164 0.01948 2.10182 A3 2.00410 -0.00078 -0.01645 0.00445 -0.01200 1.99210 A4 2.12820 0.00173 0.01165 0.00553 0.01718 2.14537 A5 2.14649 0.00119 0.00891 0.00370 0.01261 2.15910 A6 2.00850 -0.00292 -0.02056 -0.00922 -0.02978 1.97872 A7 2.12819 0.00173 0.01164 0.00554 0.01718 2.14537 A8 2.14650 0.00118 0.00891 0.00369 0.01260 2.15910 A9 2.00850 -0.00292 -0.02056 -0.00923 -0.02978 1.97871 A10 2.19675 -0.00157 -0.00468 -0.00280 -0.00748 2.18927 A11 2.00411 -0.00078 -0.01646 0.00445 -0.01201 1.99210 A12 2.08233 0.00235 0.02114 -0.00164 0.01949 2.10182 D1 -3.14151 0.00000 0.00009 -0.00036 -0.00028 3.14140 D2 -0.00006 0.00000 -0.00005 0.00025 0.00019 0.00013 D3 0.00007 0.00000 0.00015 -0.00034 -0.00019 -0.00013 D4 3.14151 0.00000 0.00001 0.00027 0.00028 -3.14139 D5 0.00008 0.00000 -0.00002 0.00008 0.00006 0.00013 D6 -3.14149 0.00000 0.00009 -0.00006 0.00002 -3.14147 D7 -3.14150 0.00000 -0.00009 0.00006 -0.00002 -3.14152 D8 0.00012 0.00000 0.00002 -0.00008 -0.00006 0.00006 D9 3.14155 0.00000 0.00011 -0.00004 0.00007 -3.14156 D10 -0.00007 0.00000 0.00000 0.00012 0.00011 0.00005 D11 -0.00001 0.00000 0.00017 -0.00018 -0.00001 -0.00002 D12 3.14156 0.00000 0.00006 -0.00003 0.00003 3.14159 Item Value Threshold Converged? Maximum Force 0.002918 0.000450 NO RMS Force 0.001184 0.000300 NO Maximum Displacement 0.045331 0.001800 NO RMS Displacement 0.014591 0.001200 NO Predicted change in Energy=-2.022999D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.733952 0.564941 -0.000022 2 6 0 -1.508439 -0.523406 0.000142 3 6 0 1.508447 -0.523443 -0.000042 4 6 0 0.733980 0.564925 -0.000040 5 1 0 -1.182037 1.564849 -0.000096 6 1 0 -2.587236 -0.476011 0.000321 7 1 0 2.587244 -0.476070 -0.000027 8 1 0 1.182083 1.564826 -0.000065 9 1 0 -1.123963 -1.532551 0.000399 10 1 0 1.123953 -1.532579 -0.000014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335789 0.000000 3 C 2.492576 3.016887 0.000000 4 C 1.467932 2.492571 1.335793 0.000000 5 H 1.095717 2.113611 3.405828 2.161243 0.000000 6 H 2.125616 1.079837 4.095958 3.480521 2.477841 7 H 3.480523 4.095956 1.079836 2.125619 4.286353 8 H 2.161240 3.405822 2.113617 1.095718 2.364120 9 H 2.133444 1.079905 2.819199 2.802027 3.097944 10 H 2.802035 2.819205 1.079904 2.133449 3.861561 6 7 8 9 10 6 H 0.000000 7 H 5.174479 0.000000 8 H 4.286348 2.477848 0.000000 9 H 1.804839 3.858653 3.861553 0.000000 10 H 3.858660 1.804836 3.097951 2.247916 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.733968 0.577913 -0.000047 2 6 0 -1.508441 -0.510445 0.000117 3 6 0 1.508445 -0.510442 -0.000067 4 6 0 0.733964 0.577916 -0.000065 5 1 0 -1.182066 1.577815 -0.000121 6 1 0 -2.587239 -0.463063 0.000296 7 1 0 2.587241 -0.463055 -0.000052 8 1 0 1.182054 1.577822 -0.000090 9 1 0 -1.123952 -1.519584 0.000374 10 1 0 1.123963 -1.519584 -0.000039 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7449394 5.8497219 4.5630258 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 70.6886198461 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 1\butadiene MOs.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000004 0.000008 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.469210498909E-01 A.U. after 10 cycles NFock= 9 Conv=0.38D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000554903 0.000101336 0.000000826 2 6 0.000787699 0.001101057 0.000022330 3 6 -0.000791511 0.001106180 0.000003848 4 6 0.000558233 0.000097267 -0.000004100 5 1 -0.000030941 -0.000554573 -0.000003408 6 1 -0.000256536 -0.000217546 -0.000008602 7 1 0.000257050 -0.000217234 -0.000001448 8 1 0.000031334 -0.000555382 0.000000510 9 1 -0.000062424 -0.000430693 -0.000008705 10 1 0.000061999 -0.000430411 -0.000001253 ------------------------------------------------------------------- Cartesian Forces: Max 0.001106180 RMS 0.000429950 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000647526 RMS 0.000289822 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= -2.15D-04 DEPred=-2.02D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 6.26D-02 DXNew= 8.4853D-01 1.8778D-01 Trust test= 1.06D+00 RLast= 6.26D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02153 0.02153 0.02153 0.02153 0.02155 Eigenvalues --- 0.02155 0.02157 0.09241 0.16000 0.16000 Eigenvalues --- 0.16000 0.16017 0.17100 0.22000 0.23280 Eigenvalues --- 0.33714 0.33726 0.33743 0.33793 0.33988 Eigenvalues --- 0.34657 0.46434 0.47158 0.50439 RFO step: Lambda=-9.80685721D-06 EMin= 2.15277881D-02 Quartic linear search produced a step of 0.05950. Iteration 1 RMS(Cart)= 0.00307314 RMS(Int)= 0.00000445 Iteration 2 RMS(Cart)= 0.00000468 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52427 -0.00064 -0.00011 -0.00154 -0.00165 2.52263 R2 2.77399 0.00012 0.00045 0.00009 0.00054 2.77453 R3 2.07061 -0.00049 0.00006 -0.00149 -0.00143 2.06918 R4 2.04060 0.00025 0.00013 0.00061 0.00074 2.04133 R5 2.04072 0.00038 0.00002 0.00104 0.00106 2.04179 R6 2.52428 -0.00065 -0.00011 -0.00155 -0.00166 2.52262 R7 2.04059 0.00025 0.00013 0.00061 0.00074 2.04133 R8 2.04072 0.00038 0.00002 0.00104 0.00106 2.04178 R9 2.07061 -0.00049 0.00006 -0.00149 -0.00143 2.06918 A1 2.18927 -0.00040 -0.00045 -0.00169 -0.00214 2.18713 A2 2.10182 -0.00006 0.00116 -0.00088 0.00028 2.10210 A3 1.99210 0.00046 -0.00071 0.00257 0.00186 1.99396 A4 2.14537 0.00017 0.00102 0.00082 0.00185 2.14722 A5 2.15910 0.00013 0.00075 0.00070 0.00145 2.16055 A6 1.97872 -0.00030 -0.00177 -0.00152 -0.00329 1.97542 A7 2.14537 0.00017 0.00102 0.00082 0.00184 2.14722 A8 2.15910 0.00013 0.00075 0.00070 0.00144 2.16055 A9 1.97871 -0.00030 -0.00177 -0.00152 -0.00329 1.97542 A10 2.18927 -0.00040 -0.00045 -0.00169 -0.00214 2.18713 A11 1.99210 0.00046 -0.00071 0.00258 0.00186 1.99396 A12 2.10182 -0.00006 0.00116 -0.00088 0.00028 2.10210 D1 3.14140 0.00001 -0.00002 0.00045 0.00043 -3.14135 D2 0.00013 -0.00001 0.00001 -0.00030 -0.00029 -0.00016 D3 -0.00013 0.00001 -0.00001 0.00030 0.00029 0.00016 D4 -3.14139 -0.00001 0.00002 -0.00045 -0.00043 3.14136 D5 0.00013 0.00000 0.00000 -0.00006 -0.00006 0.00007 D6 -3.14147 0.00000 0.00000 -0.00005 -0.00005 -3.14152 D7 -3.14152 0.00000 0.00000 0.00007 0.00007 -3.14145 D8 0.00006 0.00000 0.00000 0.00009 0.00008 0.00014 D9 -3.14156 0.00000 0.00000 -0.00006 -0.00005 3.14157 D10 0.00005 0.00000 0.00001 -0.00007 -0.00006 -0.00002 D11 -0.00002 0.00000 0.00000 0.00006 0.00006 0.00004 D12 3.14159 0.00000 0.00000 0.00005 0.00005 -3.14155 Item Value Threshold Converged? Maximum Force 0.000648 0.000450 NO RMS Force 0.000290 0.000300 YES Maximum Displacement 0.006789 0.001800 NO RMS Displacement 0.003074 0.001200 NO Predicted change in Energy=-5.574940D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.734094 0.566718 0.000090 2 6 0 -1.505749 -0.522572 0.000313 3 6 0 1.505755 -0.522603 -0.000005 4 6 0 0.734126 0.566702 -0.000026 5 1 0 -1.183725 1.565103 -0.000096 6 1 0 -2.585117 -0.479458 0.000174 7 1 0 2.585122 -0.479512 -0.000111 8 1 0 1.183779 1.565076 -0.000141 9 1 0 -1.120377 -1.531976 0.000293 10 1 0 1.120360 -1.531997 0.000063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334918 0.000000 3 C 2.490691 3.011505 0.000000 4 C 1.468219 2.490695 1.334914 0.000000 5 H 1.094961 2.112365 3.404675 2.162164 0.000000 6 H 2.126210 1.080228 4.091099 3.480204 2.478735 7 H 3.480200 4.091098 1.080227 2.126206 4.287733 8 H 2.162164 3.404679 2.112362 1.094961 2.367504 9 H 2.133947 1.080466 2.813433 2.800648 3.097726 10 H 2.800643 2.813430 1.080466 2.133943 3.860160 6 7 8 9 10 6 H 0.000000 7 H 5.170239 0.000000 8 H 4.287738 2.478730 0.000000 9 H 1.803678 3.852065 3.860164 0.000000 10 H 3.852064 1.803678 3.097722 2.240737 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.734108 0.578821 0.000010 2 6 0 -1.505754 -0.510477 0.000233 3 6 0 1.505751 -0.510478 -0.000085 4 6 0 0.734111 0.578819 -0.000107 5 1 0 -1.183749 1.577201 -0.000176 6 1 0 -2.585121 -0.467373 0.000093 7 1 0 2.585118 -0.467377 -0.000192 8 1 0 1.183755 1.577197 -0.000221 9 1 0 -1.120372 -1.519877 0.000212 10 1 0 1.120366 -1.519876 -0.000018 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7180560 5.8646476 4.5707953 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 70.7063618253 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 1\butadiene MOs.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000005 -0.000013 0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.469151774507E-01 A.U. after 9 cycles NFock= 8 Conv=0.40D-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 0.000145706 0.000587470 -0.000002033 2 6 -0.000228637 -0.000183441 -0.000027668 3 6 0.000230999 -0.000186877 -0.000004607 4 6 -0.000148698 0.000590879 0.000004395 5 1 -0.000050565 -0.000182545 0.000004214 6 1 -0.000092466 -0.000051973 0.000010962 7 1 0.000093152 -0.000052188 0.000001096 8 1 0.000050503 -0.000182148 0.000000595 9 1 -0.000004700 -0.000169309 0.000010869 10 1 0.000004706 -0.000169869 0.000002176 ------------------------------------------------------------------- Cartesian Forces: Max 0.000590879 RMS 0.000188388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000523786 RMS 0.000154616 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= -5.87D-06 DEPred=-5.57D-06 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 7.91D-03 DXNew= 8.4853D-01 2.3743D-02 Trust test= 1.05D+00 RLast= 7.91D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.02153 0.02153 0.02153 0.02155 0.02155 Eigenvalues --- 0.02157 0.02158 0.08429 0.14399 0.16000 Eigenvalues --- 0.16000 0.16000 0.16024 0.22000 0.23227 Eigenvalues --- 0.31368 0.33714 0.33726 0.33755 0.33793 Eigenvalues --- 0.34013 0.46434 0.49396 0.65710 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.25574222D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.05476 -0.05476 Iteration 1 RMS(Cart)= 0.00082958 RMS(Int)= 0.00000049 Iteration 2 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52263 0.00052 -0.00009 0.00096 0.00087 2.52350 R2 2.77453 0.00023 0.00003 0.00052 0.00055 2.77509 R3 2.06918 -0.00015 -0.00008 -0.00062 -0.00070 2.06847 R4 2.04133 0.00009 0.00004 0.00036 0.00040 2.04173 R5 2.04179 0.00016 0.00006 0.00060 0.00066 2.04245 R6 2.52262 0.00052 -0.00009 0.00097 0.00088 2.52350 R7 2.04133 0.00009 0.00004 0.00036 0.00040 2.04174 R8 2.04178 0.00016 0.00006 0.00060 0.00066 2.04245 R9 2.06918 -0.00015 -0.00008 -0.00062 -0.00070 2.06847 A1 2.18713 -0.00002 -0.00012 -0.00036 -0.00047 2.18666 A2 2.10210 -0.00012 0.00002 -0.00069 -0.00068 2.10142 A3 1.99396 0.00013 0.00010 0.00105 0.00115 1.99511 A4 2.14722 0.00003 0.00010 0.00044 0.00055 2.14776 A5 2.16055 0.00005 0.00008 0.00052 0.00060 2.16115 A6 1.97542 -0.00008 -0.00018 -0.00097 -0.00115 1.97427 A7 2.14722 0.00003 0.00010 0.00045 0.00055 2.14776 A8 2.16055 0.00005 0.00008 0.00052 0.00060 2.16115 A9 1.97542 -0.00008 -0.00018 -0.00097 -0.00115 1.97427 A10 2.18713 -0.00002 -0.00012 -0.00036 -0.00047 2.18666 A11 1.99396 0.00013 0.00010 0.00105 0.00115 1.99511 A12 2.10210 -0.00012 0.00002 -0.00069 -0.00068 2.10142 D1 -3.14135 -0.00001 0.00002 -0.00049 -0.00046 3.14137 D2 -0.00016 0.00001 -0.00002 0.00031 0.00029 0.00014 D3 0.00016 -0.00001 0.00002 -0.00031 -0.00030 -0.00014 D4 3.14136 0.00001 -0.00002 0.00048 0.00046 -3.14137 D5 0.00007 0.00000 0.00000 0.00008 0.00007 0.00015 D6 -3.14152 0.00000 0.00000 0.00009 0.00008 -3.14144 D7 -3.14145 0.00000 0.00000 -0.00009 -0.00008 -3.14153 D8 0.00014 0.00000 0.00000 -0.00008 -0.00007 0.00007 D9 3.14157 0.00000 0.00000 0.00004 0.00004 -3.14157 D10 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00001 D11 0.00004 0.00000 0.00000 -0.00007 -0.00007 -0.00003 D12 -3.14155 0.00000 0.00000 -0.00008 -0.00008 3.14156 Item Value Threshold Converged? Maximum Force 0.000524 0.000450 NO RMS Force 0.000155 0.000300 YES Maximum Displacement 0.002161 0.001800 NO RMS Displacement 0.000829 0.001200 YES Predicted change in Energy=-1.152374D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.734241 0.567628 -0.000037 2 6 0 -1.505647 -0.522403 0.000132 3 6 0 1.505654 -0.522436 -0.000044 4 6 0 0.734271 0.567613 -0.000045 5 1 0 -1.184868 1.565156 -0.000102 6 1 0 -2.585269 -0.480380 0.000333 7 1 0 2.585278 -0.480436 -0.000031 8 1 0 1.184919 1.565131 -0.000046 9 1 0 -1.120281 -1.532183 0.000405 10 1 0 1.120267 -1.532208 -0.000011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335378 0.000000 3 C 2.491058 3.011302 0.000000 4 C 1.468512 2.491057 1.335379 0.000000 5 H 1.094590 2.112061 3.405430 2.162912 0.000000 6 H 2.127117 1.080440 4.091140 3.481039 2.478980 7 H 3.481041 4.091140 1.080440 2.127118 4.289341 8 H 2.162912 3.405428 2.112062 1.094590 2.369787 9 H 2.135002 1.080816 2.813384 2.801518 3.098013 10 H 2.801519 2.813384 1.080816 2.135003 3.860999 6 7 8 9 10 6 H 0.000000 7 H 5.170547 0.000000 8 H 4.289339 2.478982 0.000000 9 H 1.803464 3.851926 3.860997 0.000000 10 H 3.851927 1.803464 3.098014 2.240548 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.734256 0.579370 -0.000056 2 6 0 -1.505650 -0.510669 0.000112 3 6 0 1.505651 -0.510669 -0.000063 4 6 0 0.734256 0.579371 -0.000064 5 1 0 -1.184894 1.576893 -0.000121 6 1 0 -2.585273 -0.468658 0.000314 7 1 0 2.585274 -0.468657 -0.000051 8 1 0 1.184892 1.576894 -0.000065 9 1 0 -1.120273 -1.520445 0.000385 10 1 0 1.120275 -1.520445 -0.000031 --------------------------------------------------------------------- Rotational constants (GHZ): 20.6978306 5.8643449 4.5696264 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 70.6987008048 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 1\butadiene MOs.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000004 0.000014 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.469142943392E-01 A.U. after 9 cycles NFock= 8 Conv=0.13D-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 0.000048730 -0.000122844 0.000002205 2 6 0.000034014 0.000054850 0.000024797 3 6 -0.000034715 0.000055886 0.000003547 4 6 -0.000047857 -0.000123860 -0.000003227 5 1 -0.000014851 -0.000021129 -0.000004276 6 1 0.000050072 0.000031143 -0.000009798 7 1 -0.000050312 0.000031221 -0.000000991 8 1 0.000014905 -0.000021268 -0.000000592 9 1 0.000008621 0.000057911 -0.000009795 10 1 -0.000008607 0.000058090 -0.000001870 ------------------------------------------------------------------- Cartesian Forces: Max 0.000123860 RMS 0.000044591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000172609 RMS 0.000053170 Search for a local minimum. Step number 6 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -8.83D-07 DEPred=-1.15D-06 R= 7.66D-01 TightC=F SS= 1.41D+00 RLast= 3.55D-03 DXNew= 8.4853D-01 1.0662D-02 Trust test= 7.66D-01 RLast= 3.55D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.02153 0.02153 0.02153 0.02155 0.02155 Eigenvalues --- 0.02157 0.02172 0.08774 0.12840 0.16000 Eigenvalues --- 0.16000 0.16000 0.16032 0.22000 0.23725 Eigenvalues --- 0.31439 0.33714 0.33726 0.33754 0.33793 Eigenvalues --- 0.34692 0.46434 0.50220 0.74818 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-1.25449104D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.80828 0.20425 -0.01253 Iteration 1 RMS(Cart)= 0.00023902 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52350 -0.00017 -0.00019 0.00002 -0.00016 2.52333 R2 2.77509 -0.00013 -0.00010 -0.00016 -0.00026 2.77482 R3 2.06847 -0.00001 0.00012 -0.00011 0.00001 2.06848 R4 2.04173 -0.00005 -0.00007 -0.00007 -0.00013 2.04160 R5 2.04245 -0.00005 -0.00011 -0.00003 -0.00014 2.04231 R6 2.52350 -0.00017 -0.00019 0.00002 -0.00017 2.52334 R7 2.04174 -0.00005 -0.00007 -0.00007 -0.00013 2.04160 R8 2.04245 -0.00005 -0.00011 -0.00003 -0.00014 2.04231 R9 2.06847 -0.00001 0.00012 -0.00011 0.00001 2.06848 A1 2.18666 0.00000 0.00006 0.00004 0.00010 2.18676 A2 2.10142 -0.00002 0.00013 -0.00036 -0.00022 2.10120 A3 1.99511 0.00002 -0.00020 0.00032 0.00012 1.99523 A4 2.14776 -0.00003 -0.00008 -0.00017 -0.00025 2.14751 A5 2.16115 -0.00002 -0.00010 -0.00008 -0.00018 2.16097 A6 1.97427 0.00004 0.00018 0.00025 0.00043 1.97471 A7 2.14776 -0.00003 -0.00008 -0.00017 -0.00025 2.14751 A8 2.16115 -0.00002 -0.00010 -0.00008 -0.00018 2.16097 A9 1.97427 0.00004 0.00018 0.00025 0.00043 1.97471 A10 2.18666 0.00000 0.00006 0.00004 0.00010 2.18676 A11 1.99511 0.00002 -0.00020 0.00032 0.00012 1.99523 A12 2.10142 -0.00002 0.00013 -0.00036 -0.00022 2.10120 D1 3.14137 0.00001 0.00009 0.00025 0.00034 -3.14147 D2 0.00014 -0.00001 -0.00006 -0.00015 -0.00021 -0.00008 D3 -0.00014 0.00001 0.00006 0.00015 0.00021 0.00008 D4 -3.14137 -0.00001 -0.00009 -0.00025 -0.00034 3.14148 D5 0.00015 0.00000 -0.00001 -0.00003 -0.00005 0.00010 D6 -3.14144 0.00000 -0.00002 -0.00004 -0.00006 -3.14150 D7 -3.14153 0.00000 0.00002 0.00006 0.00008 -3.14145 D8 0.00007 0.00000 0.00002 0.00005 0.00006 0.00013 D9 -3.14157 0.00000 -0.00001 -0.00003 -0.00004 3.14158 D10 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 D11 -0.00003 0.00000 0.00001 0.00003 0.00005 0.00002 D12 3.14156 0.00000 0.00002 0.00004 0.00006 -3.14157 Item Value Threshold Converged? Maximum Force 0.000173 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.000669 0.001800 YES RMS Displacement 0.000239 0.001200 YES Predicted change in Energy=-1.000728D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3354 -DE/DX = -0.0002 ! ! R2 R(1,4) 1.4685 -DE/DX = -0.0001 ! ! R3 R(1,5) 1.0946 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0804 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0808 -DE/DX = -0.0001 ! ! R6 R(3,4) 1.3354 -DE/DX = -0.0002 ! ! R7 R(3,7) 1.0804 -DE/DX = 0.0 ! ! R8 R(3,10) 1.0808 -DE/DX = -0.0001 ! ! R9 R(4,8) 1.0946 -DE/DX = 0.0 ! ! A1 A(2,1,4) 125.2861 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.4025 -DE/DX = 0.0 ! ! A3 A(4,1,5) 114.3114 -DE/DX = 0.0 ! ! A4 A(1,2,6) 123.0577 -DE/DX = 0.0 ! ! A5 A(1,2,9) 123.8247 -DE/DX = 0.0 ! ! A6 A(6,2,9) 113.1176 -DE/DX = 0.0 ! ! A7 A(4,3,7) 123.0577 -DE/DX = 0.0 ! ! A8 A(4,3,10) 123.8247 -DE/DX = 0.0 ! ! A9 A(7,3,10) 113.1176 -DE/DX = 0.0 ! ! A10 A(1,4,3) 125.2861 -DE/DX = 0.0 ! ! A11 A(1,4,8) 114.3114 -DE/DX = 0.0 ! ! A12 A(3,4,8) 120.4025 -DE/DX = 0.0 ! ! D1 D(4,1,2,6) -180.0128 -DE/DX = 0.0 ! ! D2 D(4,1,2,9) 0.0078 -DE/DX = 0.0 ! ! D3 D(5,1,2,6) -0.0077 -DE/DX = 0.0 ! ! D4 D(5,1,2,9) 180.0129 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) 0.0084 -DE/DX = 0.0 ! ! D6 D(2,1,4,8) -179.9913 -DE/DX = 0.0 ! ! D7 D(5,1,4,3) -179.9964 -DE/DX = 0.0 ! ! D8 D(5,1,4,8) 0.004 -DE/DX = 0.0 ! ! D9 D(7,3,4,1) 180.0012 -DE/DX = 0.0 ! ! D10 D(7,3,4,8) 0.0008 -DE/DX = 0.0 ! ! D11 D(10,3,4,1) -0.0016 -DE/DX = 0.0 ! ! D12 D(10,3,4,8) -180.002 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.734241 0.567628 -0.000037 2 6 0 -1.505647 -0.522403 0.000132 3 6 0 1.505654 -0.522436 -0.000044 4 6 0 0.734271 0.567613 -0.000045 5 1 0 -1.184868 1.565156 -0.000102 6 1 0 -2.585269 -0.480380 0.000333 7 1 0 2.585278 -0.480436 -0.000031 8 1 0 1.184919 1.565131 -0.000046 9 1 0 -1.120281 -1.532183 0.000405 10 1 0 1.120267 -1.532208 -0.000011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335378 0.000000 3 C 2.491058 3.011302 0.000000 4 C 1.468512 2.491057 1.335379 0.000000 5 H 1.094590 2.112061 3.405430 2.162912 0.000000 6 H 2.127117 1.080440 4.091140 3.481039 2.478980 7 H 3.481041 4.091140 1.080440 2.127118 4.289341 8 H 2.162912 3.405428 2.112062 1.094590 2.369787 9 H 2.135002 1.080816 2.813384 2.801518 3.098013 10 H 2.801519 2.813384 1.080816 2.135003 3.860999 6 7 8 9 10 6 H 0.000000 7 H 5.170547 0.000000 8 H 4.289339 2.478982 0.000000 9 H 1.803464 3.851926 3.860997 0.000000 10 H 3.851927 1.803464 3.098014 2.240548 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.734256 0.579370 -0.000056 2 6 0 -1.505650 -0.510669 0.000112 3 6 0 1.505651 -0.510669 -0.000063 4 6 0 0.734256 0.579371 -0.000064 5 1 0 -1.184894 1.576893 -0.000121 6 1 0 -2.585273 -0.468658 0.000314 7 1 0 2.585274 -0.468657 -0.000051 8 1 0 1.184892 1.576894 -0.000065 9 1 0 -1.120273 -1.520445 0.000385 10 1 0 1.120275 -1.520445 -0.000031 --------------------------------------------------------------------- Rotational constants (GHZ): 20.6978306 5.8643449 4.5696264 ********************************************************************** 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 -- -1.03436 -0.94028 -0.80964 -0.67671 -0.62054 Alpha occ. eigenvalues -- -0.55081 -0.52086 -0.45604 -0.43936 -0.43737 Alpha occ. eigenvalues -- -0.35167 Alpha virt. eigenvalues -- 0.01104 0.07395 0.16133 0.18991 0.21341 Alpha virt. eigenvalues -- 0.21557 0.21590 0.23003 0.23270 0.23402 Alpha virt. eigenvalues -- 0.24472 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03436 -0.94028 -0.80964 -0.67671 -0.62054 1 1 C 1S 0.50461 -0.32707 -0.29116 0.30673 0.01063 2 1PX 0.05709 0.22293 -0.22188 -0.16546 0.30694 3 1PY -0.09624 0.10781 -0.24413 0.13906 -0.30655 4 1PZ 0.00002 -0.00003 0.00003 -0.00003 0.00001 5 2 C 1S 0.37190 -0.47545 0.36566 -0.23636 -0.05424 6 1PX 0.11229 -0.02028 -0.09064 0.13516 0.36367 7 1PY 0.10746 -0.10578 -0.14004 0.32950 -0.13830 8 1PZ -0.00001 0.00000 0.00004 -0.00009 -0.00002 9 3 C 1S 0.37190 0.47545 0.36566 0.23636 -0.05424 10 1PX -0.11229 -0.02028 0.09064 0.13516 -0.36367 11 1PY 0.10746 0.10578 -0.14004 -0.32950 -0.13830 12 1PZ 0.00000 0.00000 0.00001 0.00000 0.00001 13 4 C 1S 0.50461 0.32708 -0.29115 -0.30673 0.01063 14 1PX -0.05710 0.22293 0.22188 -0.16546 -0.30694 15 1PY -0.09623 -0.10781 -0.24413 -0.13906 -0.30655 16 1PZ 0.00000 0.00000 0.00001 -0.00001 0.00001 17 5 H 1S 0.17942 -0.14404 -0.20644 0.26395 -0.26160 18 6 H 1S 0.12401 -0.21219 0.21791 -0.19474 -0.26270 19 7 H 1S 0.12401 0.21219 0.21791 0.19474 -0.26270 20 8 H 1S 0.17942 0.14405 -0.20644 -0.26395 -0.26160 21 9 H 1S 0.15106 -0.16814 0.23399 -0.26249 0.14116 22 10 H 1S 0.15106 0.16814 0.23399 0.26249 0.14116 6 7 8 9 10 O O O O O Eigenvalues -- -0.55081 -0.52086 -0.45604 -0.43936 -0.43737 1 1 C 1S 0.01049 0.04929 -0.08357 0.05115 0.00000 2 1PX -0.29699 0.01397 -0.00458 0.42191 0.00000 3 1PY -0.31272 -0.28839 -0.35700 -0.14976 0.00007 4 1PZ 0.00001 0.00004 0.00005 0.00002 0.55577 5 2 C 1S -0.01533 0.04081 0.03628 -0.00192 -0.00005 6 1PX 0.11842 0.49594 -0.11102 -0.32818 0.00004 7 1PY 0.44659 -0.03452 0.39254 0.12051 0.00009 8 1PZ -0.00012 -0.00004 -0.00007 0.00002 0.43717 9 3 C 1S -0.01533 -0.04081 -0.03628 -0.00192 0.00000 10 1PX -0.11842 0.49594 -0.11103 0.32818 -0.00002 11 1PY 0.44659 0.03452 -0.39254 0.12051 0.00003 12 1PZ -0.00001 0.00001 0.00003 0.00000 0.43717 13 4 C 1S 0.01049 -0.04929 0.08357 0.05115 -0.00001 14 1PX 0.29700 0.01397 -0.00458 -0.42191 0.00002 15 1PY -0.31272 0.28839 0.35700 -0.14976 -0.00003 16 1PZ -0.00001 0.00002 0.00004 0.00001 0.55577 17 5 H 1S -0.11671 -0.16733 -0.31675 -0.23570 0.00002 18 6 H 1S -0.08482 -0.33743 0.11976 0.27503 -0.00001 19 7 H 1S -0.08482 0.33743 -0.11976 0.27503 -0.00001 20 8 H 1S -0.11671 0.16733 0.31675 -0.23570 -0.00003 21 9 H 1S -0.28173 0.15339 -0.28835 -0.20862 0.00000 22 10 H 1S -0.28173 -0.15339 0.28835 -0.20862 -0.00001 11 12 13 14 15 O V V V V Eigenvalues -- -0.35167 0.01104 0.07395 0.16133 0.18991 1 1 C 1S 0.00000 0.00001 -0.00002 0.27645 0.02233 2 1PX 0.00000 -0.00001 0.00002 0.58434 0.01552 3 1PY -0.00002 -0.00005 0.00006 -0.02507 0.40258 4 1PZ -0.42473 -0.43717 0.56533 0.00000 -0.00004 5 2 C 1S 0.00004 -0.00004 0.00005 -0.01008 0.09270 6 1PX -0.00007 0.00006 -0.00004 0.14122 0.02258 7 1PY -0.00012 0.00012 -0.00008 -0.00659 0.32202 8 1PZ -0.56533 0.55577 -0.42473 -0.00003 -0.00006 9 3 C 1S -0.00001 -0.00001 0.00000 0.01008 0.09270 10 1PX 0.00001 0.00000 0.00000 0.14122 -0.02258 11 1PY 0.00001 0.00001 0.00001 0.00660 0.32202 12 1PZ 0.56533 0.55577 0.42473 0.00000 -0.00001 13 4 C 1S 0.00001 0.00000 0.00001 -0.27645 0.02233 14 1PX -0.00001 0.00001 -0.00001 0.58434 -0.01552 15 1PY 0.00000 0.00000 0.00000 0.02507 0.40258 16 1PZ 0.42473 -0.43717 -0.56533 0.00000 0.00001 17 5 H 1S 0.00002 -0.00002 0.00000 0.05685 -0.39909 18 6 H 1S 0.00000 0.00002 -0.00003 0.22255 -0.08062 19 7 H 1S 0.00001 0.00000 0.00000 -0.22255 -0.08062 20 8 H 1S 0.00000 0.00001 -0.00001 -0.05685 -0.39909 21 9 H 1S 0.00000 0.00002 -0.00003 -0.09300 0.24211 22 10 H 1S 0.00000 0.00000 0.00000 0.09300 0.24211 16 17 18 19 20 V V V V V Eigenvalues -- 0.21341 0.21557 0.21590 0.23003 0.23270 1 1 C 1S 0.34865 0.29889 -0.25749 -0.01835 0.04052 2 1PX -0.00620 -0.15539 0.16014 0.03910 0.23888 3 1PY 0.22101 -0.31679 0.16369 0.14075 -0.13344 4 1PZ 0.00000 0.00003 -0.00003 -0.00004 0.00000 5 2 C 1S -0.13069 -0.16670 0.11913 0.42508 0.19097 6 1PX -0.16678 -0.16511 0.44914 -0.05302 -0.37586 7 1PY 0.08589 -0.42991 0.08737 -0.17456 0.07520 8 1PZ -0.00003 0.00009 -0.00005 0.00010 0.00005 9 3 C 1S 0.13070 0.16674 0.11906 0.42508 -0.19097 10 1PX -0.16679 -0.16527 -0.44908 0.05303 -0.37586 11 1PY -0.08589 0.42994 0.08723 -0.17456 -0.07521 12 1PZ 0.00000 0.00000 0.00000 0.00001 0.00000 13 4 C 1S -0.34866 -0.29898 -0.25737 -0.01834 -0.04050 14 1PX -0.00620 -0.15544 -0.16008 -0.03911 0.23889 15 1PY -0.22101 0.31684 0.16359 0.14075 0.13345 16 1PZ 0.00000 0.00000 0.00000 0.00001 0.00000 17 5 H 1S -0.45289 -0.01829 0.10120 -0.07460 0.15831 18 6 H 1S -0.06482 0.00082 0.33779 -0.32471 -0.46035 19 7 H 1S 0.06483 -0.00071 0.33779 -0.32472 0.46035 20 8 H 1S 0.45290 0.01833 0.10118 -0.07460 -0.15833 21 9 H 1S 0.26070 -0.21418 -0.18292 -0.39159 0.05570 22 10 H 1S -0.26071 0.21412 -0.18299 -0.39160 -0.05571 21 22 V V Eigenvalues -- 0.23402 0.24472 1 1 C 1S -0.30109 -0.02316 2 1PX 0.24430 -0.00009 3 1PY -0.09100 -0.30128 4 1PZ -0.00001 0.00004 5 2 C 1S 0.14606 -0.36559 6 1PX -0.14204 -0.08194 7 1PY 0.30654 0.16447 8 1PZ -0.00003 -0.00007 9 3 C 1S 0.14605 0.36559 10 1PX 0.14203 -0.08194 11 1PY 0.30653 -0.16447 12 1PZ 0.00000 0.00001 13 4 C 1S -0.30109 0.02316 14 1PX -0.24428 -0.00009 15 1PY -0.09099 0.30128 16 1PZ 0.00000 -0.00001 17 5 H 1S 0.33542 0.21796 18 6 H 1S -0.24341 0.15230 19 7 H 1S -0.24339 -0.15230 20 8 H 1S 0.33541 -0.21796 21 9 H 1S 0.18486 0.41301 22 10 H 1S 0.18486 -0.41301 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10543 2 1PX -0.01491 0.98042 3 1PY 0.06266 -0.03419 1.04927 4 1PZ 0.00000 0.00000 -0.00002 0.97856 5 2 C 1S 0.32470 -0.27858 -0.42440 0.00000 1.12020 6 1PX 0.30638 -0.10987 -0.34965 0.00012 -0.03678 7 1PY 0.41107 -0.33483 -0.37446 0.00023 -0.05115 8 1PZ -0.00008 0.00009 0.00018 0.96617 -0.00001 9 3 C 1S -0.00326 -0.01265 0.01100 0.00000 -0.01940 10 1PX 0.02089 0.03207 0.00253 0.00000 0.01240 11 1PY 0.00643 -0.01331 0.00860 0.00000 0.00787 12 1PZ 0.00000 0.00000 0.00001 0.00570 0.00001 13 4 C 1S 0.26353 0.47548 -0.02937 -0.00001 -0.00326 14 1PX -0.47548 -0.67125 0.02872 0.00002 0.01265 15 1PY -0.02937 -0.02872 0.08297 0.00001 0.01100 16 1PZ 0.00000 0.00001 0.00001 0.25696 0.00000 17 5 H 1S 0.56176 -0.33140 0.73527 -0.00007 -0.00911 18 6 H 1S -0.01492 -0.00203 0.01067 0.00002 0.55662 19 7 H 1S 0.05298 0.07934 -0.00773 0.00000 0.00667 20 8 H 1S -0.02343 -0.02471 0.00523 0.00001 0.03978 21 9 H 1S 0.00422 0.01020 0.01696 0.00002 0.55317 22 10 H 1S -0.02034 -0.02744 0.00067 0.00000 0.00204 6 7 8 9 10 6 1PX 1.10355 7 1PY -0.05243 1.07857 8 1PZ 0.00000 0.00000 1.02144 9 3 C 1S -0.01240 0.00787 0.00001 1.12020 10 1PX 0.00432 -0.00364 0.00000 0.03678 1.10355 11 1PY 0.00364 -0.02159 0.00001 -0.05115 0.05243 12 1PZ -0.00003 -0.00006 -0.25696 0.00000 0.00000 13 4 C 1S -0.02089 0.00643 0.00000 0.32470 -0.30638 14 1PX 0.03207 0.01331 -0.00001 0.27858 -0.10987 15 1PY -0.00253 0.00860 -0.00001 -0.42440 0.34965 16 1PZ 0.00000 0.00001 0.00570 -0.00001 0.00000 17 5 H 1S -0.00394 -0.02502 0.00001 0.03978 -0.03295 18 6 H 1S -0.80867 0.06268 0.00010 0.00667 -0.00198 19 7 H 1S 0.00198 -0.00507 0.00000 0.55662 0.80867 20 8 H 1S 0.03295 0.04039 -0.00002 -0.00911 0.00394 21 9 H 1S 0.31642 -0.74840 0.00015 0.00204 -0.01234 22 10 H 1S 0.01234 0.00035 0.00000 0.55317 -0.31642 11 12 13 14 15 11 1PY 1.07857 12 1PZ 0.00000 1.02144 13 4 C 1S 0.41107 0.00000 1.10543 14 1PX 0.33483 0.00000 0.01491 0.98042 15 1PY -0.37446 0.00000 0.06266 0.03419 1.04927 16 1PZ 0.00001 0.96617 0.00000 0.00000 0.00000 17 5 H 1S 0.04039 0.00001 -0.02343 0.02471 0.00523 18 6 H 1S -0.00507 0.00000 0.05298 -0.07934 -0.00773 19 7 H 1S 0.06268 0.00000 -0.01492 0.00203 0.01067 20 8 H 1S -0.02502 0.00000 0.56176 0.33140 0.73527 21 9 H 1S 0.00035 0.00000 -0.02034 0.02744 0.00067 22 10 H 1S -0.74840 0.00002 0.00422 -0.01020 0.01696 16 17 18 19 20 16 1PZ 0.97856 17 5 H 1S 0.00000 0.86234 18 6 H 1S 0.00000 -0.02249 0.85173 19 7 H 1S 0.00000 -0.01326 0.00713 0.85173 20 8 H 1S 0.00000 -0.01266 -0.01326 -0.02249 0.86234 21 9 H 1S 0.00000 0.08904 -0.00068 -0.00269 0.00664 22 10 H 1S 0.00000 0.00664 -0.00269 -0.00068 0.08904 21 22 21 9 H 1S 0.84848 22 10 H 1S 0.03309 0.84848 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10543 2 1PX 0.00000 0.98042 3 1PY 0.00000 0.00000 1.04927 4 1PZ 0.00000 0.00000 0.00000 0.97856 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.12020 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 1.10355 7 1PY 0.00000 1.07857 8 1PZ 0.00000 0.00000 1.02144 9 3 C 1S 0.00000 0.00000 0.00000 1.12020 10 1PX 0.00000 0.00000 0.00000 0.00000 1.10355 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 1.07857 12 1PZ 0.00000 1.02144 13 4 C 1S 0.00000 0.00000 1.10543 14 1PX 0.00000 0.00000 0.00000 0.98042 15 1PY 0.00000 0.00000 0.00000 0.00000 1.04927 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 0.97856 17 5 H 1S 0.00000 0.86234 18 6 H 1S 0.00000 0.00000 0.85173 19 7 H 1S 0.00000 0.00000 0.00000 0.85173 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.86234 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 0.84848 22 10 H 1S 0.00000 0.84848 Gross orbital populations: 1 1 1 C 1S 1.10543 2 1PX 0.98042 3 1PY 1.04927 4 1PZ 0.97856 5 2 C 1S 1.12020 6 1PX 1.10355 7 1PY 1.07857 8 1PZ 1.02144 9 3 C 1S 1.12020 10 1PX 1.10355 11 1PY 1.07857 12 1PZ 1.02144 13 4 C 1S 1.10543 14 1PX 0.98042 15 1PY 1.04927 16 1PZ 0.97856 17 5 H 1S 0.86234 18 6 H 1S 0.85173 19 7 H 1S 0.85173 20 8 H 1S 0.86234 21 9 H 1S 0.84848 22 10 H 1S 0.84848 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.113679 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.323765 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.323764 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.113679 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862345 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851735 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 0.851735 0.000000 0.000000 0.000000 8 H 0.000000 0.862345 0.000000 0.000000 9 H 0.000000 0.000000 0.848477 0.000000 10 H 0.000000 0.000000 0.000000 0.848477 Mulliken charges: 1 1 C -0.113679 2 C -0.323765 3 C -0.323764 4 C -0.113679 5 H 0.137655 6 H 0.148265 7 H 0.148265 8 H 0.137655 9 H 0.151523 10 H 0.151523 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.023976 2 C -0.023976 3 C -0.023976 4 C 0.023976 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0719 Z= 0.0004 Tot= 0.0719 N-N= 7.069870080476D+01 E-N=-1.145135471125D+02 KE=-1.311472979796D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034364 -1.014378 2 O -0.940285 -0.917967 3 O -0.809643 -0.795590 4 O -0.676712 -0.666265 5 O -0.620544 -0.583967 6 O -0.550811 -0.482149 7 O -0.520857 -0.489604 8 O -0.456040 -0.443528 9 O -0.439355 -0.426598 10 O -0.437371 -0.402427 11 O -0.351667 -0.334892 12 V 0.011038 -0.246708 13 V 0.073946 -0.204925 14 V 0.161329 -0.165108 15 V 0.189906 -0.192067 16 V 0.213414 -0.227193 17 V 0.215572 -0.130093 18 V 0.215904 -0.165448 19 V 0.230035 -0.221674 20 V 0.232697 -0.178902 21 V 0.234019 -0.179221 22 V 0.244722 -0.191812 Total kinetic energy from orbitals=-1.311472979796D+01 1|1| IMPERIAL COLLEGE-CHWS-279|FOpt|RPM6|ZDO|C4H6|DP2615|14-Nov-2017|0 ||# opt=modredundant freq pm6 geom=connectivity integral=grid=ultrafin e pop=full gfprint||Title Card Required||0,1|C,-0.7342411964,0.5676282 152,-0.0000365275|C,-1.5056472709,-0.5224027139,0.0001319297|C,1.50565 43697,-0.5224356814,-0.000043673|C,0.7342708888,0.5676125417,-0.000044 599|H,-1.1848680571,1.5651561615,-0.0001015545|H,-2.5852692647,-0.4803 79683,0.0003332279|H,2.5852776027,-0.4804360809,-0.000031117|H,1.18491 86015,1.5651311597,-0.0000455788|H,-1.1202811364,-1.532183075,0.000404 7063|H,1.1202665628,-1.5322080339,-0.0000114542||Version=EM64W-G09RevD .01|State=1-A|HF=0.0469143|RMSD=1.251e-009|RMSF=4.459e-005|Dipole=0.00 00003,0.0283032,0.0001502|PG=C01 [X(C4H6)]||@ YOU WILL NEVER "FIND" TIME FOR ANYTHING. IF YOU WANT TIME, YOU MUST MAKE IT. -- CHARLES BIXTON Job cpu time: 0 days 0 hours 0 minutes 16.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 14 12:04:05 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 1\butadiene MOs.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.7342411964,0.5676282152,-0.0000365275 C,0,-1.5056472709,-0.5224027139,0.0001319297 C,0,1.5056543697,-0.5224356814,-0.000043673 C,0,0.7342708888,0.5676125417,-0.000044599 H,0,-1.1848680571,1.5651561615,-0.0001015545 H,0,-2.5852692647,-0.480379683,0.0003332279 H,0,2.5852776027,-0.4804360809,-0.000031117 H,0,1.1849186015,1.5651311597,-0.0000455788 H,0,-1.1202811364,-1.532183075,0.0004047063 H,0,1.1202665628,-1.5322080339,-0.0000114542 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3354 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4685 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0946 calculate D2E/DX2 analytically ! ! R4 R(2,6) 1.0804 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0808 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3354 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0804 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.0808 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0946 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 125.2861 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.4025 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 114.3114 calculate D2E/DX2 analytically ! ! A4 A(1,2,6) 123.0577 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 123.8247 calculate D2E/DX2 analytically ! ! A6 A(6,2,9) 113.1176 calculate D2E/DX2 analytically ! ! A7 A(4,3,7) 123.0577 calculate D2E/DX2 analytically ! ! A8 A(4,3,10) 123.8247 calculate D2E/DX2 analytically ! ! A9 A(7,3,10) 113.1176 calculate D2E/DX2 analytically ! ! A10 A(1,4,3) 125.2861 calculate D2E/DX2 analytically ! ! A11 A(1,4,8) 114.3114 calculate D2E/DX2 analytically ! ! A12 A(3,4,8) 120.4025 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,6) 179.9872 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,9) 0.0078 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,6) -0.0077 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,9) -179.9871 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,3) 0.0084 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,8) -179.9913 calculate D2E/DX2 analytically ! ! D7 D(5,1,4,3) -179.9964 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,8) 0.004 calculate D2E/DX2 analytically ! ! D9 D(7,3,4,1) -179.9988 calculate D2E/DX2 analytically ! ! D10 D(7,3,4,8) 0.0008 calculate D2E/DX2 analytically ! ! D11 D(10,3,4,1) -0.0016 calculate D2E/DX2 analytically ! ! D12 D(10,3,4,8) 179.998 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 -0.734241 0.567628 -0.000037 2 6 0 -1.505647 -0.522403 0.000132 3 6 0 1.505654 -0.522436 -0.000044 4 6 0 0.734271 0.567613 -0.000045 5 1 0 -1.184868 1.565156 -0.000102 6 1 0 -2.585269 -0.480380 0.000333 7 1 0 2.585278 -0.480436 -0.000031 8 1 0 1.184919 1.565131 -0.000046 9 1 0 -1.120281 -1.532183 0.000405 10 1 0 1.120267 -1.532208 -0.000011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335378 0.000000 3 C 2.491058 3.011302 0.000000 4 C 1.468512 2.491057 1.335379 0.000000 5 H 1.094590 2.112061 3.405430 2.162912 0.000000 6 H 2.127117 1.080440 4.091140 3.481039 2.478980 7 H 3.481041 4.091140 1.080440 2.127118 4.289341 8 H 2.162912 3.405428 2.112062 1.094590 2.369787 9 H 2.135002 1.080816 2.813384 2.801518 3.098013 10 H 2.801519 2.813384 1.080816 2.135003 3.860999 6 7 8 9 10 6 H 0.000000 7 H 5.170547 0.000000 8 H 4.289339 2.478982 0.000000 9 H 1.803464 3.851926 3.860997 0.000000 10 H 3.851927 1.803464 3.098014 2.240548 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.734256 0.579370 -0.000056 2 6 0 -1.505650 -0.510669 0.000112 3 6 0 1.505651 -0.510669 -0.000063 4 6 0 0.734256 0.579371 -0.000064 5 1 0 -1.184894 1.576893 -0.000121 6 1 0 -2.585273 -0.468658 0.000314 7 1 0 2.585274 -0.468657 -0.000051 8 1 0 1.184892 1.576894 -0.000065 9 1 0 -1.120273 -1.520445 0.000385 10 1 0 1.120275 -1.520445 -0.000031 --------------------------------------------------------------------- Rotational constants (GHZ): 20.6978306 5.8643449 4.5696264 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.387543633395 1.094851081710 -0.000106255232 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 -2.845266972441 -0.965025041872 0.000212082785 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 2.845268432214 -0.965024136318 -0.000119758317 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 1.387542030503 1.094852285981 -0.000121508276 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 -2.239125925647 2.979896251694 -0.000229138429 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 -4.885457749650 -0.885635682663 0.000592481162 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H7 Shell 7 S 6 bf 19 - 19 4.885459787516 -0.885633733216 -0.000096030926 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 2.239121852731 2.979898745102 -0.000123359703 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 -2.117009322822 -2.873225289944 0.000727555750 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 2.117012216588 -2.873225427979 -0.000058873609 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 70.6987008048 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 1\butadiene MOs.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.469142943392E-01 A.U. after 2 cycles NFock= 1 Conv=0.16D-09 -V/T= 1.0036 Range of M.O.s used for correlation: 1 22 NBasis= 22 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 22 NOA= 11 NOB= 11 NVA= 11 NVB= 11 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=871888. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 33 RMS=3.80D-01 Max=3.51D+00 NDo= 33 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 33 RMS=4.52D-02 Max=2.54D-01 NDo= 33 LinEq1: Iter= 2 NonCon= 33 RMS=7.70D-03 Max=3.24D-02 NDo= 33 LinEq1: Iter= 3 NonCon= 33 RMS=9.27D-04 Max=3.80D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 33 RMS=7.46D-05 Max=2.94D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 33 RMS=9.07D-06 Max=3.29D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 27 RMS=7.41D-07 Max=3.24D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 8 RMS=7.70D-08 Max=3.32D-07 NDo= 33 LinEq1: Iter= 8 NonCon= 0 RMS=7.20D-09 Max=3.26D-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 -- -1.03436 -0.94028 -0.80964 -0.67671 -0.62054 Alpha occ. eigenvalues -- -0.55081 -0.52086 -0.45604 -0.43936 -0.43737 Alpha occ. eigenvalues -- -0.35167 Alpha virt. eigenvalues -- 0.01104 0.07395 0.16133 0.18991 0.21341 Alpha virt. eigenvalues -- 0.21557 0.21590 0.23003 0.23270 0.23402 Alpha virt. eigenvalues -- 0.24472 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03436 -0.94028 -0.80964 -0.67671 -0.62054 1 1 C 1S 0.50461 -0.32707 -0.29116 0.30673 0.01063 2 1PX 0.05709 0.22293 -0.22188 -0.16546 0.30694 3 1PY -0.09624 0.10781 -0.24413 0.13906 -0.30655 4 1PZ 0.00002 -0.00003 0.00003 -0.00003 0.00001 5 2 C 1S 0.37190 -0.47545 0.36566 -0.23636 -0.05424 6 1PX 0.11229 -0.02028 -0.09064 0.13516 0.36367 7 1PY 0.10746 -0.10578 -0.14004 0.32950 -0.13830 8 1PZ -0.00001 0.00000 0.00004 -0.00009 -0.00002 9 3 C 1S 0.37190 0.47545 0.36566 0.23636 -0.05424 10 1PX -0.11229 -0.02028 0.09064 0.13516 -0.36367 11 1PY 0.10746 0.10578 -0.14004 -0.32950 -0.13830 12 1PZ 0.00000 0.00000 0.00001 0.00000 0.00001 13 4 C 1S 0.50461 0.32708 -0.29115 -0.30673 0.01063 14 1PX -0.05710 0.22293 0.22188 -0.16546 -0.30694 15 1PY -0.09623 -0.10781 -0.24413 -0.13906 -0.30655 16 1PZ 0.00000 0.00000 0.00001 -0.00001 0.00001 17 5 H 1S 0.17942 -0.14404 -0.20644 0.26395 -0.26160 18 6 H 1S 0.12401 -0.21219 0.21791 -0.19474 -0.26270 19 7 H 1S 0.12401 0.21219 0.21791 0.19474 -0.26270 20 8 H 1S 0.17942 0.14405 -0.20644 -0.26395 -0.26160 21 9 H 1S 0.15106 -0.16814 0.23399 -0.26249 0.14116 22 10 H 1S 0.15106 0.16814 0.23399 0.26249 0.14116 6 7 8 9 10 O O O O O Eigenvalues -- -0.55081 -0.52086 -0.45604 -0.43936 -0.43737 1 1 C 1S 0.01049 0.04929 -0.08357 0.05115 0.00000 2 1PX -0.29699 0.01397 -0.00458 0.42191 0.00000 3 1PY -0.31272 -0.28839 -0.35700 -0.14976 0.00007 4 1PZ 0.00001 0.00004 0.00005 0.00002 0.55577 5 2 C 1S -0.01533 0.04081 0.03628 -0.00192 -0.00005 6 1PX 0.11842 0.49594 -0.11102 -0.32818 0.00004 7 1PY 0.44659 -0.03452 0.39254 0.12051 0.00009 8 1PZ -0.00012 -0.00004 -0.00007 0.00002 0.43717 9 3 C 1S -0.01533 -0.04081 -0.03628 -0.00192 0.00000 10 1PX -0.11842 0.49594 -0.11103 0.32818 -0.00002 11 1PY 0.44659 0.03452 -0.39254 0.12051 0.00003 12 1PZ -0.00001 0.00001 0.00003 0.00000 0.43717 13 4 C 1S 0.01049 -0.04929 0.08357 0.05115 -0.00001 14 1PX 0.29700 0.01397 -0.00458 -0.42191 0.00002 15 1PY -0.31272 0.28839 0.35700 -0.14976 -0.00003 16 1PZ -0.00001 0.00002 0.00004 0.00001 0.55577 17 5 H 1S -0.11671 -0.16733 -0.31675 -0.23570 0.00002 18 6 H 1S -0.08482 -0.33743 0.11976 0.27503 -0.00001 19 7 H 1S -0.08482 0.33743 -0.11976 0.27503 -0.00001 20 8 H 1S -0.11671 0.16733 0.31675 -0.23570 -0.00003 21 9 H 1S -0.28173 0.15339 -0.28835 -0.20862 0.00000 22 10 H 1S -0.28173 -0.15339 0.28835 -0.20862 -0.00001 11 12 13 14 15 O V V V V Eigenvalues -- -0.35167 0.01104 0.07395 0.16133 0.18991 1 1 C 1S 0.00000 0.00001 -0.00002 0.27645 0.02233 2 1PX 0.00000 -0.00001 0.00002 0.58434 0.01552 3 1PY -0.00002 -0.00005 0.00006 -0.02507 0.40258 4 1PZ -0.42473 -0.43717 0.56533 0.00000 -0.00004 5 2 C 1S 0.00004 -0.00004 0.00005 -0.01008 0.09270 6 1PX -0.00007 0.00006 -0.00004 0.14122 0.02258 7 1PY -0.00012 0.00012 -0.00008 -0.00659 0.32202 8 1PZ -0.56533 0.55577 -0.42473 -0.00003 -0.00006 9 3 C 1S -0.00001 -0.00001 0.00000 0.01008 0.09270 10 1PX 0.00001 0.00000 0.00000 0.14122 -0.02258 11 1PY 0.00001 0.00001 0.00001 0.00660 0.32202 12 1PZ 0.56533 0.55577 0.42473 0.00000 -0.00001 13 4 C 1S 0.00001 0.00000 0.00001 -0.27645 0.02233 14 1PX -0.00001 0.00001 -0.00001 0.58434 -0.01552 15 1PY 0.00000 0.00000 0.00000 0.02507 0.40258 16 1PZ 0.42473 -0.43717 -0.56533 0.00000 0.00001 17 5 H 1S 0.00002 -0.00002 0.00000 0.05685 -0.39909 18 6 H 1S 0.00000 0.00002 -0.00003 0.22255 -0.08062 19 7 H 1S 0.00001 0.00000 0.00000 -0.22255 -0.08062 20 8 H 1S 0.00000 0.00001 -0.00001 -0.05685 -0.39909 21 9 H 1S 0.00000 0.00002 -0.00003 -0.09300 0.24211 22 10 H 1S 0.00000 0.00000 0.00000 0.09300 0.24211 16 17 18 19 20 V V V V V Eigenvalues -- 0.21341 0.21557 0.21590 0.23003 0.23270 1 1 C 1S 0.34865 0.29889 -0.25749 -0.01835 0.04052 2 1PX -0.00620 -0.15539 0.16014 0.03910 0.23888 3 1PY 0.22101 -0.31679 0.16369 0.14075 -0.13344 4 1PZ 0.00000 0.00003 -0.00003 -0.00004 0.00000 5 2 C 1S -0.13069 -0.16670 0.11913 0.42508 0.19097 6 1PX -0.16678 -0.16511 0.44914 -0.05302 -0.37586 7 1PY 0.08589 -0.42991 0.08737 -0.17456 0.07520 8 1PZ -0.00003 0.00009 -0.00005 0.00010 0.00005 9 3 C 1S 0.13070 0.16674 0.11906 0.42508 -0.19097 10 1PX -0.16679 -0.16527 -0.44908 0.05303 -0.37586 11 1PY -0.08589 0.42994 0.08723 -0.17456 -0.07521 12 1PZ 0.00000 0.00000 0.00000 0.00001 0.00000 13 4 C 1S -0.34866 -0.29898 -0.25737 -0.01834 -0.04050 14 1PX -0.00620 -0.15544 -0.16008 -0.03911 0.23889 15 1PY -0.22101 0.31684 0.16359 0.14075 0.13345 16 1PZ 0.00000 0.00000 0.00000 0.00001 0.00000 17 5 H 1S -0.45289 -0.01829 0.10120 -0.07460 0.15831 18 6 H 1S -0.06482 0.00082 0.33779 -0.32471 -0.46035 19 7 H 1S 0.06483 -0.00071 0.33779 -0.32472 0.46035 20 8 H 1S 0.45290 0.01833 0.10118 -0.07460 -0.15833 21 9 H 1S 0.26070 -0.21418 -0.18292 -0.39159 0.05570 22 10 H 1S -0.26071 0.21412 -0.18299 -0.39160 -0.05571 21 22 V V Eigenvalues -- 0.23402 0.24472 1 1 C 1S -0.30109 -0.02316 2 1PX 0.24430 -0.00009 3 1PY -0.09100 -0.30128 4 1PZ -0.00001 0.00004 5 2 C 1S 0.14606 -0.36559 6 1PX -0.14204 -0.08194 7 1PY 0.30654 0.16447 8 1PZ -0.00003 -0.00007 9 3 C 1S 0.14605 0.36559 10 1PX 0.14203 -0.08194 11 1PY 0.30653 -0.16447 12 1PZ 0.00000 0.00001 13 4 C 1S -0.30109 0.02316 14 1PX -0.24428 -0.00009 15 1PY -0.09099 0.30128 16 1PZ 0.00000 -0.00001 17 5 H 1S 0.33542 0.21796 18 6 H 1S -0.24341 0.15230 19 7 H 1S -0.24339 -0.15230 20 8 H 1S 0.33541 -0.21796 21 9 H 1S 0.18486 0.41301 22 10 H 1S 0.18486 -0.41301 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10543 2 1PX -0.01491 0.98042 3 1PY 0.06266 -0.03419 1.04927 4 1PZ 0.00000 0.00000 -0.00002 0.97856 5 2 C 1S 0.32470 -0.27858 -0.42440 0.00000 1.12020 6 1PX 0.30638 -0.10987 -0.34965 0.00012 -0.03678 7 1PY 0.41107 -0.33483 -0.37446 0.00023 -0.05115 8 1PZ -0.00008 0.00009 0.00018 0.96617 -0.00001 9 3 C 1S -0.00326 -0.01265 0.01100 0.00000 -0.01940 10 1PX 0.02089 0.03207 0.00253 0.00000 0.01240 11 1PY 0.00643 -0.01331 0.00860 0.00000 0.00787 12 1PZ 0.00000 0.00000 0.00001 0.00570 0.00001 13 4 C 1S 0.26353 0.47548 -0.02937 -0.00001 -0.00326 14 1PX -0.47548 -0.67125 0.02872 0.00002 0.01265 15 1PY -0.02937 -0.02872 0.08297 0.00001 0.01100 16 1PZ 0.00000 0.00001 0.00001 0.25696 0.00000 17 5 H 1S 0.56176 -0.33140 0.73527 -0.00007 -0.00911 18 6 H 1S -0.01492 -0.00203 0.01067 0.00002 0.55662 19 7 H 1S 0.05298 0.07934 -0.00773 0.00000 0.00667 20 8 H 1S -0.02343 -0.02471 0.00523 0.00001 0.03978 21 9 H 1S 0.00422 0.01020 0.01696 0.00002 0.55317 22 10 H 1S -0.02034 -0.02744 0.00067 0.00000 0.00204 6 7 8 9 10 6 1PX 1.10355 7 1PY -0.05243 1.07857 8 1PZ 0.00000 0.00000 1.02144 9 3 C 1S -0.01240 0.00787 0.00001 1.12020 10 1PX 0.00432 -0.00364 0.00000 0.03678 1.10355 11 1PY 0.00364 -0.02159 0.00001 -0.05115 0.05243 12 1PZ -0.00003 -0.00006 -0.25696 0.00000 0.00000 13 4 C 1S -0.02089 0.00643 0.00000 0.32470 -0.30638 14 1PX 0.03207 0.01331 -0.00001 0.27858 -0.10987 15 1PY -0.00253 0.00860 -0.00001 -0.42440 0.34965 16 1PZ 0.00000 0.00001 0.00570 -0.00001 0.00000 17 5 H 1S -0.00394 -0.02502 0.00001 0.03978 -0.03295 18 6 H 1S -0.80867 0.06268 0.00010 0.00667 -0.00198 19 7 H 1S 0.00198 -0.00507 0.00000 0.55662 0.80867 20 8 H 1S 0.03295 0.04039 -0.00002 -0.00911 0.00394 21 9 H 1S 0.31642 -0.74840 0.00015 0.00204 -0.01234 22 10 H 1S 0.01234 0.00035 0.00000 0.55317 -0.31642 11 12 13 14 15 11 1PY 1.07857 12 1PZ 0.00000 1.02144 13 4 C 1S 0.41107 0.00000 1.10543 14 1PX 0.33483 0.00000 0.01491 0.98042 15 1PY -0.37446 0.00000 0.06266 0.03419 1.04927 16 1PZ 0.00001 0.96617 0.00000 0.00000 0.00000 17 5 H 1S 0.04039 0.00001 -0.02343 0.02471 0.00523 18 6 H 1S -0.00507 0.00000 0.05298 -0.07934 -0.00773 19 7 H 1S 0.06268 0.00000 -0.01492 0.00203 0.01067 20 8 H 1S -0.02502 0.00000 0.56176 0.33140 0.73527 21 9 H 1S 0.00035 0.00000 -0.02034 0.02744 0.00067 22 10 H 1S -0.74840 0.00002 0.00422 -0.01020 0.01696 16 17 18 19 20 16 1PZ 0.97856 17 5 H 1S 0.00000 0.86234 18 6 H 1S 0.00000 -0.02249 0.85173 19 7 H 1S 0.00000 -0.01326 0.00713 0.85173 20 8 H 1S 0.00000 -0.01266 -0.01326 -0.02249 0.86234 21 9 H 1S 0.00000 0.08904 -0.00068 -0.00269 0.00664 22 10 H 1S 0.00000 0.00664 -0.00269 -0.00068 0.08904 21 22 21 9 H 1S 0.84848 22 10 H 1S 0.03309 0.84848 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10543 2 1PX 0.00000 0.98042 3 1PY 0.00000 0.00000 1.04927 4 1PZ 0.00000 0.00000 0.00000 0.97856 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.12020 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 1.10355 7 1PY 0.00000 1.07857 8 1PZ 0.00000 0.00000 1.02144 9 3 C 1S 0.00000 0.00000 0.00000 1.12020 10 1PX 0.00000 0.00000 0.00000 0.00000 1.10355 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 1.07857 12 1PZ 0.00000 1.02144 13 4 C 1S 0.00000 0.00000 1.10543 14 1PX 0.00000 0.00000 0.00000 0.98042 15 1PY 0.00000 0.00000 0.00000 0.00000 1.04927 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 0.97856 17 5 H 1S 0.00000 0.86234 18 6 H 1S 0.00000 0.00000 0.85173 19 7 H 1S 0.00000 0.00000 0.00000 0.85173 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.86234 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 0.84848 22 10 H 1S 0.00000 0.84848 Gross orbital populations: 1 1 1 C 1S 1.10543 2 1PX 0.98042 3 1PY 1.04927 4 1PZ 0.97856 5 2 C 1S 1.12020 6 1PX 1.10355 7 1PY 1.07857 8 1PZ 1.02144 9 3 C 1S 1.12020 10 1PX 1.10355 11 1PY 1.07857 12 1PZ 1.02144 13 4 C 1S 1.10543 14 1PX 0.98042 15 1PY 1.04927 16 1PZ 0.97856 17 5 H 1S 0.86234 18 6 H 1S 0.85173 19 7 H 1S 0.85173 20 8 H 1S 0.86234 21 9 H 1S 0.84848 22 10 H 1S 0.84848 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.113679 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.323765 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.323764 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.113679 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862345 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851735 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 0.851735 0.000000 0.000000 0.000000 8 H 0.000000 0.862345 0.000000 0.000000 9 H 0.000000 0.000000 0.848477 0.000000 10 H 0.000000 0.000000 0.000000 0.848477 Mulliken charges: 1 1 C -0.113679 2 C -0.323765 3 C -0.323764 4 C -0.113679 5 H 0.137655 6 H 0.148265 7 H 0.148265 8 H 0.137655 9 H 0.151523 10 H 0.151523 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.023976 2 C -0.023976 3 C -0.023976 4 C 0.023976 APT charges: 1 1 C -0.088030 2 C -0.417569 3 C -0.417569 4 C -0.088030 5 H 0.148765 6 H 0.198337 7 H 0.198337 8 H 0.148765 9 H 0.158494 10 H 0.158494 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.060736 2 C -0.060737 3 C -0.060737 4 C 0.060735 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0719 Z= 0.0004 Tot= 0.0719 N-N= 7.069870080476D+01 E-N=-1.145135471125D+02 KE=-1.311472979792D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034364 -1.014378 2 O -0.940285 -0.917967 3 O -0.809643 -0.795590 4 O -0.676712 -0.666265 5 O -0.620544 -0.583967 6 O -0.550811 -0.482149 7 O -0.520857 -0.489604 8 O -0.456040 -0.443528 9 O -0.439355 -0.426598 10 O -0.437371 -0.402427 11 O -0.351667 -0.334892 12 V 0.011038 -0.246708 13 V 0.073946 -0.204925 14 V 0.161329 -0.165108 15 V 0.189906 -0.192067 16 V 0.213414 -0.227193 17 V 0.215572 -0.130093 18 V 0.215904 -0.165448 19 V 0.230035 -0.221674 20 V 0.232697 -0.178902 21 V 0.234019 -0.179221 22 V 0.244722 -0.191812 Total kinetic energy from orbitals=-1.311472979792D+01 Exact polarizability: 52.706 0.000 38.980 -0.003 -0.002 6.698 Approx polarizability: 31.954 0.000 31.713 -0.002 -0.002 4.226 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -81.2135 -0.0665 -0.0064 -0.0009 8.2523 10.4344 Low frequencies --- 16.9510 283.6437 479.6212 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 1.6621846 1.5544995 6.0198079 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -81.2133 283.6437 479.6212 Red. masses -- 1.5047 2.5514 1.1349 Frc consts -- 0.0058 0.1209 0.1538 IR Inten -- 0.0000 0.5842 7.9518 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.13 0.00 0.10 0.00 0.00 0.00 -0.07 2 6 0.00 0.00 -0.08 0.24 -0.07 0.00 0.00 0.00 0.04 3 6 0.00 0.00 0.08 -0.24 -0.07 0.00 0.00 0.00 0.04 4 6 0.00 0.00 -0.13 0.00 0.10 0.00 0.00 0.00 -0.07 5 1 0.00 0.00 0.50 -0.11 0.03 0.00 0.00 0.00 0.22 6 1 0.00 0.00 0.11 0.23 -0.35 0.00 0.00 0.00 0.54 7 1 0.00 0.00 -0.11 -0.23 -0.35 0.00 0.00 0.00 0.54 8 1 0.00 0.00 -0.50 0.11 0.03 0.00 0.00 0.00 0.22 9 1 0.00 0.00 -0.46 0.49 0.02 0.00 0.00 0.00 -0.39 10 1 0.00 0.00 0.46 -0.49 0.02 0.00 0.00 0.00 -0.39 4 5 6 A A A Frequencies -- 559.3849 680.9763 910.5817 Red. masses -- 2.3537 1.3047 1.5084 Frc consts -- 0.4339 0.3565 0.7369 IR Inten -- 0.1808 0.0000 4.4382 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.19 0.00 0.00 0.00 0.12 0.08 -0.01 0.00 2 6 0.08 0.06 0.00 0.00 0.00 -0.01 0.12 -0.02 0.00 3 6 0.08 -0.06 0.00 0.00 0.00 0.01 -0.12 -0.02 0.00 4 6 -0.13 -0.19 0.00 0.00 0.00 -0.12 -0.08 -0.01 0.00 5 1 -0.04 0.20 0.00 0.00 0.00 0.12 -0.03 -0.05 0.00 6 1 0.08 -0.35 0.00 0.00 0.00 -0.56 0.11 0.55 0.00 7 1 0.08 0.35 0.00 0.00 0.00 0.56 -0.11 0.55 0.00 8 1 -0.04 -0.20 0.00 0.00 0.00 -0.12 0.03 -0.05 0.00 9 1 0.48 0.19 0.00 0.00 0.00 0.40 -0.37 -0.16 0.00 10 1 0.48 -0.19 0.00 0.00 0.00 -0.40 0.37 -0.16 0.00 7 8 9 A A A Frequencies -- 937.6269 985.5199 1042.2407 Red. masses -- 1.1598 1.4444 1.3550 Frc consts -- 0.6008 0.8265 0.8672 IR Inten -- 40.4815 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.08 0.00 0.00 -0.14 0.00 0.00 -0.04 2 6 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 0.12 3 6 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 -0.12 4 6 0.00 0.00 0.08 0.00 0.00 0.14 0.00 0.00 0.04 5 1 0.00 0.00 -0.62 0.00 0.00 0.66 0.00 0.00 -0.02 6 1 0.00 0.00 0.21 0.00 0.00 -0.06 0.00 0.00 -0.48 7 1 0.00 0.00 0.21 0.00 0.00 0.06 0.00 0.00 0.48 8 1 0.00 0.00 -0.62 0.00 0.00 -0.66 0.00 0.00 0.02 9 1 0.00 0.00 -0.25 0.00 0.00 0.20 0.00 0.00 -0.51 10 1 0.00 0.00 -0.25 0.00 0.00 -0.20 0.00 0.00 0.51 10 11 12 A A A Frequencies -- 1043.9646 1049.1800 1132.6945 Red. masses -- 1.5813 1.3259 1.7299 Frc consts -- 1.0154 0.8599 1.3076 IR Inten -- 28.3841 157.4965 0.2476 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.08 0.00 0.00 0.00 -0.03 0.14 -0.09 0.00 2 6 0.12 -0.04 0.00 0.00 0.00 0.12 0.02 0.07 0.00 3 6 0.12 0.04 0.00 0.00 0.00 0.12 -0.02 0.07 0.00 4 6 -0.07 -0.08 0.00 0.00 0.00 -0.03 -0.14 -0.09 0.00 5 1 -0.23 -0.01 0.00 0.00 0.00 -0.05 0.57 0.13 0.00 6 1 0.09 0.50 0.00 0.00 0.00 -0.47 0.04 -0.02 0.00 7 1 0.09 -0.50 0.00 0.00 0.00 -0.47 -0.04 -0.02 0.00 8 1 -0.23 0.01 0.00 0.00 0.00 -0.05 -0.57 0.13 0.00 9 1 -0.37 -0.17 0.00 0.00 0.00 -0.51 0.31 0.15 0.00 10 1 -0.37 0.17 0.00 0.00 0.00 -0.51 -0.31 0.15 0.00 13 14 15 A A A Frequencies -- 1268.5510 1299.3768 1330.9613 Red. masses -- 1.1188 1.2655 1.1002 Frc consts -- 1.0608 1.2589 1.1483 IR Inten -- 0.5109 0.0091 10.2066 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.00 -0.08 0.05 0.00 0.03 0.03 0.00 2 6 0.01 -0.06 0.00 0.02 -0.05 0.00 0.02 0.04 0.00 3 6 0.01 0.06 0.00 -0.02 -0.05 0.00 0.02 -0.04 0.00 4 6 -0.04 -0.02 0.00 0.08 0.05 0.00 0.03 -0.03 0.00 5 1 0.58 0.28 0.00 0.52 0.30 0.00 -0.19 -0.07 0.00 6 1 0.00 -0.10 0.00 0.00 -0.11 0.00 0.00 -0.49 0.00 7 1 0.00 0.10 0.00 0.00 -0.11 0.00 0.00 0.49 0.00 8 1 0.58 -0.28 0.00 -0.52 0.30 0.00 -0.19 0.07 0.00 9 1 -0.22 -0.14 0.00 -0.30 -0.16 0.00 -0.45 -0.14 0.00 10 1 -0.22 0.14 0.00 0.30 -0.16 0.00 -0.45 0.14 0.00 16 17 18 A A A Frequencies -- 1351.5598 1774.1591 1777.8566 Red. masses -- 1.2889 9.0287 8.1716 Frc consts -- 1.3872 16.7441 15.2178 IR Inten -- 31.9832 0.2071 0.1431 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.01 0.00 0.36 0.30 0.00 0.25 0.35 0.00 2 6 -0.02 -0.07 0.00 -0.22 -0.30 0.00 -0.22 -0.31 0.00 3 6 0.02 -0.07 0.00 0.23 -0.31 0.00 -0.22 0.31 0.00 4 6 0.09 0.01 0.00 -0.36 0.30 0.00 0.25 -0.35 0.00 5 1 0.11 0.08 0.00 0.03 0.22 0.00 -0.29 0.05 0.00 6 1 -0.01 0.53 0.00 -0.19 -0.01 0.00 -0.20 0.05 0.00 7 1 0.01 0.53 0.00 0.19 -0.01 0.00 -0.20 -0.05 0.00 8 1 -0.11 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 -- 2719.4885 2722.0707 2744.6451 Red. masses -- 1.0799 1.0849 1.0819 Frc consts -- 4.7057 4.7363 4.8017 IR Inten -- 32.0730 1.3068 47.7959 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.00 0.00 -0.02 0.00 0.02 -0.04 0.00 2 6 0.04 -0.03 0.00 -0.04 0.03 0.00 0.03 -0.02 0.00 3 6 0.04 0.03 0.00 0.04 0.03 0.00 0.03 0.02 0.00 4 6 -0.01 -0.02 0.00 0.00 -0.02 0.00 0.02 0.04 0.00 5 1 0.16 -0.36 0.00 -0.13 0.28 0.00 -0.24 0.54 0.00 6 1 -0.39 -0.01 0.00 0.43 0.01 0.00 -0.29 -0.01 0.00 7 1 -0.39 0.01 0.00 -0.43 0.01 0.00 -0.29 0.01 0.00 8 1 0.16 0.36 0.00 0.13 0.28 0.00 -0.24 -0.54 0.00 9 1 -0.13 0.42 0.00 0.14 -0.44 0.00 -0.07 0.24 0.00 10 1 -0.13 -0.42 0.00 -0.14 -0.44 0.00 -0.07 -0.24 0.00 22 23 24 A A A Frequencies -- 2754.1660 2782.4446 2789.0035 Red. masses -- 1.0848 1.0552 1.0544 Frc consts -- 4.8483 4.8134 4.8323 IR Inten -- 134.2874 141.9717 73.8743 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.02 0.02 0.00 -0.03 -0.04 0.00 -0.03 -0.04 0.00 3 6 0.02 0.02 0.00 -0.03 0.04 0.00 0.03 -0.04 0.00 4 6 0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.26 -0.58 0.00 -0.02 0.04 0.00 -0.01 0.02 0.00 6 1 0.22 0.00 0.00 0.50 -0.02 0.00 0.51 -0.02 0.00 7 1 -0.22 0.00 0.00 0.50 0.02 0.00 -0.51 -0.02 0.00 8 1 -0.26 -0.58 0.00 -0.02 -0.04 0.00 0.01 0.02 0.00 9 1 0.06 -0.20 0.00 -0.18 0.46 0.00 -0.17 0.46 0.00 10 1 -0.06 -0.20 0.00 -0.18 -0.46 0.00 0.17 0.46 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 54.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 87.19470 307.74813 394.94284 X 1.00000 0.00000 0.00005 Y 0.00000 1.00000 0.00009 Z -0.00005 -0.00009 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.99334 0.28144 0.21931 Rotational constants (GHZ): 20.69783 5.86434 4.56963 1 imaginary frequencies ignored. Zero-point vibrational energy 205875.6 (Joules/Mol) 49.20546 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 408.10 690.07 804.83 979.77 1310.12 (Kelvin) 1349.03 1417.94 1499.55 1502.03 1509.53 1629.69 1825.16 1869.51 1914.95 1944.59 2552.62 2557.94 3912.73 3916.45 3948.93 3962.63 4003.31 4012.75 Zero-point correction= 0.078414 (Hartree/Particle) Thermal correction to Energy= 0.082530 Thermal correction to Enthalpy= 0.083474 Thermal correction to Gibbs Free Energy= 0.052310 Sum of electronic and zero-point Energies= 0.125328 Sum of electronic and thermal Energies= 0.129444 Sum of electronic and thermal Enthalpies= 0.130388 Sum of electronic and thermal Free Energies= 0.099224 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 51.788 14.150 65.590 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 23.876 Vibrational 50.011 8.188 3.831 Vibration 1 0.682 1.704 1.512 Vibration 2 0.836 1.295 0.711 Vibration 3 0.915 1.119 0.525 Q Log10(Q) Ln(Q) Total Bot 0.869328D-24 -24.060816 -55.402077 Total V=0 0.101623D+13 12.006991 27.647118 Vib (Bot) 0.151048D-35 -35.820885 -82.480635 Vib (Bot) 1 0.676519D+00 -0.169720 -0.390795 Vib (Bot) 2 0.348819D+00 -0.457400 -1.053202 Vib (Bot) 3 0.278012D+00 -0.555937 -1.280092 Vib (V=0) 0.176572D+01 0.246922 0.568560 Vib (V=0) 1 0.134124D+01 0.127505 0.293592 Vib (V=0) 2 0.110965D+01 0.045187 0.104046 Vib (V=0) 3 0.107209D+01 0.030232 0.069613 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.368516D+05 4.566456 10.514654 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000048730 -0.000122844 0.000002205 2 6 0.000034014 0.000054850 0.000024797 3 6 -0.000034715 0.000055886 0.000003547 4 6 -0.000047857 -0.000123860 -0.000003227 5 1 -0.000014851 -0.000021129 -0.000004276 6 1 0.000050072 0.000031143 -0.000009798 7 1 -0.000050312 0.000031221 -0.000000991 8 1 0.000014905 -0.000021268 -0.000000592 9 1 0.000008621 0.000057911 -0.000009795 10 1 -0.000008607 0.000058090 -0.000001870 ------------------------------------------------------------------- Cartesian Forces: Max 0.000123860 RMS 0.000044591 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000172609 RMS 0.000053170 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 0.02668 Eigenvalues --- 0.04660 0.04661 0.08555 0.08611 0.10516 Eigenvalues --- 0.10519 0.11162 0.11549 0.13746 0.16949 Eigenvalues --- 0.26842 0.26920 0.27684 0.27890 0.28073 Eigenvalues --- 0.28143 0.43009 0.77031 0.78319 Eigenvalue 1 is -9.49D-04 should be greater than 0.000000 Eigenvector: D5 D6 D7 D8 D12 1 0.51727 0.49949 0.49949 0.48171 0.02236 D4 D10 D3 D1 D9 1 0.02236 0.01125 0.01125 -0.00754 -0.00754 Angle between quadratic step and forces= 51.48 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00024113 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52350 -0.00017 0.00000 -0.00016 -0.00016 2.52334 R2 2.77509 -0.00013 0.00000 -0.00033 -0.00033 2.77476 R3 2.06847 -0.00001 0.00000 0.00002 0.00002 2.06849 R4 2.04173 -0.00005 0.00000 -0.00015 -0.00015 2.04158 R5 2.04245 -0.00005 0.00000 -0.00017 -0.00017 2.04228 R6 2.52350 -0.00017 0.00000 -0.00016 -0.00016 2.52334 R7 2.04174 -0.00005 0.00000 -0.00015 -0.00015 2.04158 R8 2.04245 -0.00005 0.00000 -0.00017 -0.00017 2.04228 R9 2.06847 -0.00001 0.00000 0.00002 0.00002 2.06849 A1 2.18666 0.00000 0.00000 0.00010 0.00010 2.18676 A2 2.10142 -0.00002 0.00000 -0.00026 -0.00026 2.10116 A3 1.99511 0.00002 0.00000 0.00016 0.00016 1.99527 A4 2.14776 -0.00003 0.00000 -0.00026 -0.00026 2.14751 A5 2.16115 -0.00002 0.00000 -0.00016 -0.00016 2.16099 A6 1.97427 0.00004 0.00000 0.00041 0.00041 1.97469 A7 2.14776 -0.00003 0.00000 -0.00026 -0.00026 2.14751 A8 2.16115 -0.00002 0.00000 -0.00016 -0.00016 2.16099 A9 1.97427 0.00004 0.00000 0.00041 0.00041 1.97469 A10 2.18666 0.00000 0.00000 0.00010 0.00010 2.18676 A11 1.99511 0.00002 0.00000 0.00016 0.00016 1.99527 A12 2.10142 -0.00002 0.00000 -0.00026 -0.00026 2.10116 D1 3.14137 0.00001 0.00000 0.00022 0.00022 3.14159 D2 0.00014 -0.00001 0.00000 -0.00014 -0.00014 0.00000 D3 -0.00014 0.00001 0.00000 0.00014 0.00014 0.00001 D4 -3.14137 -0.00001 0.00000 -0.00021 -0.00021 -3.14158 D5 0.00015 0.00000 0.00000 0.00008 0.00008 0.00023 D6 -3.14144 0.00000 0.00000 0.00007 0.00007 -3.14137 D7 -3.14153 0.00000 0.00000 0.00016 0.00016 -3.14137 D8 0.00007 0.00000 0.00000 0.00014 0.00014 0.00021 D9 -3.14157 0.00000 0.00000 -0.00002 -0.00002 3.14159 D10 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D11 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D12 3.14156 0.00000 0.00000 0.00004 0.00004 -3.14158 Item Value Threshold Converged? Maximum Force 0.000173 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.000677 0.001800 YES RMS Displacement 0.000241 0.001200 YES Predicted change in Energy=-1.035738D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3354 -DE/DX = -0.0002 ! ! R2 R(1,4) 1.4685 -DE/DX = -0.0001 ! ! R3 R(1,5) 1.0946 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0804 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0808 -DE/DX = -0.0001 ! ! R6 R(3,4) 1.3354 -DE/DX = -0.0002 ! ! R7 R(3,7) 1.0804 -DE/DX = 0.0 ! ! R8 R(3,10) 1.0808 -DE/DX = -0.0001 ! ! R9 R(4,8) 1.0946 -DE/DX = 0.0 ! ! A1 A(2,1,4) 125.2861 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.4025 -DE/DX = 0.0 ! ! A3 A(4,1,5) 114.3114 -DE/DX = 0.0 ! ! A4 A(1,2,6) 123.0577 -DE/DX = 0.0 ! ! A5 A(1,2,9) 123.8247 -DE/DX = 0.0 ! ! A6 A(6,2,9) 113.1176 -DE/DX = 0.0 ! ! A7 A(4,3,7) 123.0577 -DE/DX = 0.0 ! ! A8 A(4,3,10) 123.8247 -DE/DX = 0.0 ! ! A9 A(7,3,10) 113.1176 -DE/DX = 0.0 ! ! A10 A(1,4,3) 125.2861 -DE/DX = 0.0 ! ! A11 A(1,4,8) 114.3114 -DE/DX = 0.0 ! ! A12 A(3,4,8) 120.4025 -DE/DX = 0.0 ! ! D1 D(4,1,2,6) 179.9872 -DE/DX = 0.0 ! ! D2 D(4,1,2,9) 0.0078 -DE/DX = 0.0 ! ! D3 D(5,1,2,6) -0.0077 -DE/DX = 0.0 ! ! D4 D(5,1,2,9) -179.9871 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) 0.0084 -DE/DX = 0.0 ! ! D6 D(2,1,4,8) -179.9913 -DE/DX = 0.0 ! ! D7 D(5,1,4,3) -179.9964 -DE/DX = 0.0 ! ! D8 D(5,1,4,8) 0.004 -DE/DX = 0.0 ! ! D9 D(7,3,4,1) 180.0012 -DE/DX = 0.0 ! ! D10 D(7,3,4,8) 0.0008 -DE/DX = 0.0 ! ! D11 D(10,3,4,1) -0.0016 -DE/DX = 0.0 ! ! D12 D(10,3,4,8) -180.002 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-279|Freq|RPM6|ZDO|C4H6|DP2615|14-Nov-2017|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,-0.7342411964,0.5676282152,-0.0000365275|C,-1.50 56472709,-0.5224027139,0.0001319297|C,1.5056543697,-0.5224356814,-0.00 0043673|C,0.7342708888,0.5676125417,-0.000044599|H,-1.1848680571,1.565 1561615,-0.0001015545|H,-2.5852692647,-0.480379683,0.0003332279|H,2.58 52776027,-0.4804360809,-0.000031117|H,1.1849186015,1.5651311597,-0.000 0455788|H,-1.1202811364,-1.532183075,0.0004047063|H,1.1202665628,-1.53 22080339,-0.0000114542||Version=EM64W-G09RevD.01|State=1-A|HF=0.046914 3|RMSD=1.622e-010|RMSF=4.459e-005|ZeroPoint=0.0784139|Thermal=0.082529 8|Dipole=0.0000003,0.0283032,0.0001502|DipoleDeriv=0.0466895,-0.048501 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