Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8540. 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-Dec-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\wm1415\Transition States\Ex 1 gfprint\butadiene_scis_P M6_opt_gfprint.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.53839 -0.47785 0.10222 H -1.21318 -1.40446 0.55443 H -2.5958 -0.45803 -0.11721 C -0.71946 0.54325 -0.15225 H -1.0854 1.47011 -0.60318 C 0.71946 0.54325 0.15225 H 1.0854 1.47011 0.60318 C 1.53839 -0.47785 -0.10222 H 2.5958 -0.45803 0.11721 H 1.21317 -1.40446 -0.55443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0811 estimate D2E/DX2 ! ! R2 R(1,3) 1.0801 estimate D2E/DX2 ! ! R3 R(1,4) 1.3334 estimate D2E/DX2 ! ! R4 R(4,5) 1.0938 estimate D2E/DX2 ! ! R5 R(4,6) 1.4708 estimate D2E/DX2 ! ! R6 R(6,7) 1.0938 estimate D2E/DX2 ! ! R7 R(6,8) 1.3334 estimate D2E/DX2 ! ! R8 R(8,9) 1.0801 estimate D2E/DX2 ! ! R9 R(8,10) 1.0811 estimate D2E/DX2 ! ! A1 A(2,1,3) 113.2775 estimate D2E/DX2 ! ! A2 A(2,1,4) 123.4628 estimate D2E/DX2 ! ! A3 A(3,1,4) 123.2584 estimate D2E/DX2 ! ! A4 A(1,4,5) 121.474 estimate D2E/DX2 ! ! A5 A(1,4,6) 124.1483 estimate D2E/DX2 ! ! A6 A(5,4,6) 114.3731 estimate D2E/DX2 ! ! A7 A(4,6,7) 114.3731 estimate D2E/DX2 ! ! A8 A(4,6,8) 124.1482 estimate D2E/DX2 ! ! A9 A(7,6,8) 121.4741 estimate D2E/DX2 ! ! A10 A(6,8,9) 123.2585 estimate D2E/DX2 ! ! A11 A(6,8,10) 123.4628 estimate D2E/DX2 ! ! A12 A(9,8,10) 113.2774 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -179.4531 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -0.2767 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.0981 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 179.2745 estimate D2E/DX2 ! ! D5 D(1,4,6,7) -136.1976 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 44.5735 estimate D2E/DX2 ! ! D7 D(5,4,6,7) 43.0313 estimate D2E/DX2 ! ! D8 D(5,4,6,8) -136.1976 estimate D2E/DX2 ! ! D9 D(4,6,8,9) 179.2745 estimate D2E/DX2 ! ! D10 D(4,6,8,10) -0.2767 estimate D2E/DX2 ! ! D11 D(7,6,8,9) 0.0981 estimate D2E/DX2 ! ! D12 D(7,6,8,10) -179.4531 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 43 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.538388 -0.477849 0.102224 2 1 0 -1.213175 -1.404460 0.554426 3 1 0 -2.595796 -0.458027 -0.117214 4 6 0 -0.719457 0.543245 -0.152250 5 1 0 -1.085403 1.470112 -0.603179 6 6 0 0.719458 0.543246 0.152250 7 1 0 1.085403 1.470113 0.603177 8 6 0 1.538387 -0.477849 -0.102224 9 1 0 2.595795 -0.458030 0.117212 10 1 0 1.213172 -1.404461 -0.554425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081137 0.000000 3 H 1.080119 1.805125 0.000000 4 C 1.333431 2.129954 2.127069 0.000000 5 H 2.120693 3.101538 2.497032 1.093771 0.000000 6 C 2.478509 2.773152 3.473625 1.470781 2.165012 7 H 3.306023 3.680898 4.217572 2.165011 2.483484 8 C 3.083560 2.976725 4.134258 2.478507 3.306022 9 H 4.134258 3.949068 5.196881 3.473623 4.217572 10 H 2.976723 2.667716 3.949067 2.773150 3.680896 6 7 8 9 10 6 C 0.000000 7 H 1.093770 0.000000 8 C 1.333430 2.120694 0.000000 9 H 2.127069 2.497035 1.080119 0.000000 10 H 2.129954 3.101539 1.081138 1.805124 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.538388 -0.477849 -0.102224 2 1 0 1.213175 -1.404460 -0.554426 3 1 0 2.595796 -0.458027 0.117214 4 6 0 0.719457 0.543245 0.152250 5 1 0 1.085403 1.470112 0.603179 6 6 0 -0.719458 0.543246 -0.152250 7 1 0 -1.085403 1.470113 -0.603177 8 6 0 -1.538387 -0.477849 0.102224 9 1 0 -2.595795 -0.458031 -0.117212 10 1 0 -1.213172 -1.404461 0.554425 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5139783 5.5946301 4.6172039 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.907131923375 -0.903003513038 -0.193175553181 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 2.292568746662 -2.654044649925 -1.047713489924 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H3 Shell 3 S 6 bf 6 - 6 4.905343447078 -0.865544987171 0.221502169967 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C4 Shell 4 SP 6 bf 7 - 10 1.359576250044 1.026584212887 0.287710614759 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 11 - 11 2.051113641238 2.778109134089 1.139842930135 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 C6 Shell 6 SP 6 bf 12 - 15 -1.359579028457 1.026585593049 -0.287710992704 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 H7 Shell 7 S 6 bf 16 - 16 -2.051115186388 2.778110255066 -1.139839528628 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C8 Shell 8 SP 6 bf 17 - 20 -2.907130199134 -0.903004602617 0.193175175235 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 21 - 21 -4.905341736875 -0.865552494850 -0.221498768460 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 -2.292562586686 -2.654047398894 1.047711222253 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 70.6105221518 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) = 0.464522442685E-01 A.U. after 12 cycles NFock= 11 Conv=0.48D-08 -V/T= 1.0035 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.03431 -0.94201 -0.80282 -0.68312 -0.61423 Alpha occ. eigenvalues -- -0.54482 -0.53671 -0.47185 -0.43499 -0.41333 Alpha occ. eigenvalues -- -0.35900 Alpha virt. eigenvalues -- 0.01944 0.06360 0.15998 0.19574 0.21084 Alpha virt. eigenvalues -- 0.21446 0.21753 0.23287 0.23334 0.23590 Alpha virt. eigenvalues -- 0.24262 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03431 -0.94201 -0.80282 -0.68312 -0.61423 1 1 C 1S 0.36781 0.47758 0.37312 -0.22776 -0.04131 2 1PX -0.11686 -0.02857 0.10602 -0.12951 -0.34816 3 1PY 0.10338 0.09706 -0.13105 0.29624 -0.14091 4 1PZ 0.02203 0.02764 -0.01883 0.11763 -0.09463 5 2 H 1S 0.14536 0.17416 0.22756 -0.26517 0.14755 6 3 H 1S 0.12216 0.21094 0.22886 -0.17465 -0.25330 7 4 C 1S 0.50839 0.32405 -0.28404 0.30965 0.00227 8 1PX -0.05420 0.22630 0.23244 0.14597 -0.29117 9 1PY -0.08924 -0.10313 -0.23131 0.13394 -0.30507 10 1PZ -0.03970 -0.01370 -0.01213 0.12954 -0.11789 11 5 H 1S 0.18136 0.13800 -0.19873 0.27755 -0.26568 12 6 C 1S 0.50840 -0.32405 -0.28404 -0.30964 0.00227 13 1PX 0.05420 0.22630 -0.23244 0.14597 0.29117 14 1PY -0.08924 0.10313 -0.23132 -0.13395 -0.30507 15 1PZ 0.03970 -0.01370 0.01213 0.12954 0.11789 16 7 H 1S 0.18136 -0.13800 -0.19873 -0.27755 -0.26568 17 8 C 1S 0.36781 -0.47758 0.37312 0.22776 -0.04131 18 1PX 0.11686 -0.02856 -0.10602 -0.12951 0.34816 19 1PY 0.10338 -0.09706 -0.13105 -0.29624 -0.14091 20 1PZ -0.02203 0.02764 0.01883 0.11763 0.09463 21 9 H 1S 0.12216 -0.21094 0.22886 0.17465 -0.25330 22 10 H 1S 0.14536 -0.17416 0.22756 0.26517 0.14755 6 7 8 9 10 O O O O O Eigenvalues -- -0.54482 -0.53671 -0.47185 -0.43499 -0.41333 1 1 C 1S -0.01895 -0.01253 0.01538 0.00804 0.04585 2 1PX -0.15640 0.44844 0.19218 -0.31087 -0.14288 3 1PY 0.40270 -0.07144 0.38443 -0.11574 -0.06707 4 1PZ 0.16566 0.15122 0.08608 -0.12734 0.42740 5 2 H 1S -0.27100 -0.09249 -0.31053 0.21707 -0.04654 6 3 H 1S -0.09522 0.32548 0.17137 -0.27260 -0.01835 7 4 C 1S 0.00865 -0.05359 -0.08176 -0.05076 -0.02545 8 1PX 0.31054 -0.04403 0.06034 0.40071 -0.08553 9 1PY -0.30629 0.24135 -0.20671 0.14846 -0.32680 10 1PZ -0.00017 0.24780 -0.25008 0.11117 0.38974 11 5 H 1S -0.11287 0.17838 -0.25738 0.23392 -0.14544 12 6 C 1S 0.00865 0.05359 0.08176 -0.05076 0.02545 13 1PX -0.31054 -0.04402 0.06034 -0.40071 -0.08553 14 1PY -0.30629 -0.24134 0.20671 0.14846 0.32680 15 1PZ 0.00017 0.24780 -0.25008 -0.11116 0.38974 16 7 H 1S -0.11287 -0.17838 0.25738 0.23392 0.14544 17 8 C 1S -0.01895 0.01253 -0.01538 0.00804 -0.04585 18 1PX 0.15641 0.44844 0.19218 0.31087 -0.14288 19 1PY 0.40270 0.07143 -0.38443 -0.11574 0.06707 20 1PZ -0.16565 0.15123 0.08607 0.12734 0.42740 21 9 H 1S -0.09522 -0.32548 -0.17137 -0.27260 0.01835 22 10 H 1S -0.27100 0.09250 0.31053 0.21707 0.04654 11 12 13 14 15 O V V V V Eigenvalues -- -0.35900 0.01944 0.06360 0.15998 0.19574 1 1 C 1S -0.02270 -0.02398 -0.03303 0.00370 -0.08192 2 1PX -0.07056 -0.07670 0.10635 0.13603 0.01764 3 1PY -0.23478 -0.23122 0.13210 0.00093 -0.29746 4 1PZ 0.49373 0.48055 -0.40995 0.03068 -0.09041 5 2 H 1S 0.00857 -0.00158 -0.00259 0.09532 -0.25141 6 3 H 1S 0.01038 0.00734 0.01033 -0.21663 0.08778 7 4 C 1S 0.00547 0.00902 0.00688 -0.27191 -0.03601 8 1PX -0.07224 0.08607 -0.09145 0.57613 0.04524 9 1PY -0.11066 0.16872 -0.21618 0.02103 -0.35061 10 1PZ 0.41746 -0.41344 0.49318 0.12135 -0.20126 11 5 H 1S 0.06055 0.04696 0.06010 -0.05917 0.39830 12 6 C 1S 0.00547 -0.00902 0.00688 0.27190 -0.03601 13 1PX 0.07224 0.08607 0.09145 0.57613 -0.04524 14 1PY -0.11066 -0.16872 -0.21618 -0.02103 -0.35060 15 1PZ -0.41746 -0.41344 -0.49318 0.12135 0.20126 16 7 H 1S 0.06055 -0.04696 0.06010 0.05917 0.39829 17 8 C 1S -0.02270 0.02398 -0.03303 -0.00370 -0.08192 18 1PX 0.07056 -0.07670 -0.10635 0.13603 -0.01763 19 1PY -0.23478 0.23121 0.13210 -0.00093 -0.29746 20 1PZ -0.49373 0.48055 0.40995 0.03068 0.09041 21 9 H 1S 0.01038 -0.00734 0.01033 0.21662 0.08778 22 10 H 1S 0.00857 0.00158 -0.00259 -0.09532 -0.25141 16 17 18 19 20 V V V V V Eigenvalues -- 0.21084 0.21446 0.21753 0.23287 0.23334 1 1 C 1S 0.07950 -0.19043 0.09230 -0.17749 0.40738 2 1PX -0.07983 0.22669 -0.44251 -0.37063 0.11920 3 1PY -0.18248 -0.36094 0.12671 -0.07864 0.09180 4 1PZ -0.10778 -0.11595 -0.04472 -0.10391 0.05644 5 2 H 1S -0.30247 -0.13356 -0.13415 -0.08337 -0.15140 6 3 H 1S 0.04512 -0.02366 0.34985 0.45973 -0.39272 7 4 C 1S -0.24521 0.39084 -0.26636 -0.04281 -0.23185 8 1PX 0.04802 0.15178 -0.17598 0.22243 -0.20497 9 1PY -0.29872 -0.22524 0.14657 0.12028 0.03925 10 1PZ -0.07868 -0.03272 0.04455 0.08822 -0.00859 11 5 H 1S 0.43704 -0.15049 0.10873 -0.14943 0.18339 12 6 C 1S 0.24521 -0.39083 -0.26637 0.04284 -0.23185 13 1PX 0.04802 0.15177 0.17598 0.22241 0.20500 14 1PY 0.29872 0.22524 0.14658 -0.12029 0.03924 15 1PZ -0.07868 -0.03272 -0.04455 0.08822 0.00860 16 7 H 1S -0.43704 0.15049 0.10874 0.14941 0.18341 17 8 C 1S -0.07950 0.19042 0.09231 0.17743 0.40740 18 1PX -0.07983 0.22667 0.44252 -0.37062 -0.11925 19 1PY 0.18249 0.36093 0.12672 0.07863 0.09181 20 1PZ -0.10778 -0.11595 0.04471 -0.10390 -0.05646 21 9 H 1S -0.04512 0.02365 0.34985 -0.45968 -0.39279 22 10 H 1S 0.30248 0.13357 -0.13415 0.08340 -0.15139 21 22 V V Eigenvalues -- 0.23590 0.24262 1 1 C 1S -0.20140 -0.37800 2 1PX 0.07843 0.06678 3 1PY 0.30196 0.14906 4 1PZ 0.14615 0.06872 5 2 H 1S 0.42492 0.40845 6 3 H 1S 0.02442 0.16869 7 4 C 1S -0.17921 -0.01338 8 1PX -0.11241 0.02091 9 1PY -0.15710 -0.28338 10 1PZ -0.10936 -0.08054 11 5 H 1S 0.27963 0.20741 12 6 C 1S -0.17922 0.01338 13 1PX 0.11241 0.02091 14 1PY -0.15711 0.28338 15 1PZ 0.10936 -0.08054 16 7 H 1S 0.27963 -0.20741 17 8 C 1S -0.20141 0.37800 18 1PX -0.07842 0.06678 19 1PY 0.30196 -0.14906 20 1PZ -0.14615 0.06871 21 9 H 1S 0.02443 -0.16869 22 10 H 1S 0.42492 -0.40844 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11920 2 1PX 0.03933 1.09644 3 1PY -0.05134 0.04587 1.06593 4 1PZ -0.00989 0.02896 0.02952 1.04955 5 2 H 1S 0.55356 -0.27013 -0.68630 -0.34066 0.84622 6 3 H 1S 0.55679 0.79037 0.04339 0.17566 -0.00047 7 4 C 1S 0.32541 -0.32348 0.38964 0.09260 0.00428 8 1PX 0.30038 -0.11398 0.39577 -0.05572 -0.01144 9 1PY -0.39593 0.40495 -0.19118 -0.40217 0.01451 10 1PZ -0.09593 -0.05719 -0.39956 0.79965 0.00338 11 5 H 1S -0.00798 0.00465 -0.02167 -0.01317 0.08890 12 6 C 1S -0.00453 0.01840 0.00050 0.01514 -0.01915 13 1PX -0.01081 0.02878 -0.00663 -0.00265 -0.02848 14 1PY 0.00786 0.00177 -0.01070 0.03009 0.00013 15 1PZ -0.00458 0.02115 -0.01217 -0.01011 -0.00392 16 7 H 1S 0.03270 -0.04104 0.00360 0.07034 0.00638 17 8 C 1S -0.01061 0.01277 0.01819 -0.03163 0.00229 18 1PX -0.01277 0.00768 -0.00471 0.00010 0.00958 19 1PY 0.01819 0.00471 0.04768 -0.09508 -0.00111 20 1PZ 0.03163 0.00010 0.09508 -0.13935 -0.00728 21 9 H 1S 0.00386 -0.00206 -0.00700 0.01000 -0.00279 22 10 H 1S 0.00229 -0.00958 -0.00111 0.00728 0.01503 6 7 8 9 10 6 3 H 1S 0.85116 7 4 C 1S -0.01424 1.10586 8 1PX 0.00119 0.01169 0.97876 9 1PY 0.00992 0.05837 0.02667 1.03798 10 1PZ 0.00282 0.02512 0.00894 0.03115 0.99012 11 5 H 1S -0.02233 0.56274 0.27289 0.68033 0.32756 12 6 C 1S 0.05261 0.26147 -0.46085 -0.02298 -0.10658 13 1PX 0.07809 0.46085 -0.63710 -0.02241 -0.18303 14 1PY -0.00600 -0.02298 0.02241 0.09257 0.01956 15 1PZ 0.01770 0.10658 -0.18303 -0.01956 0.18112 16 7 H 1S -0.01135 -0.02064 0.02969 0.01341 -0.01622 17 8 C 1S 0.00386 -0.00453 0.01081 0.00786 0.00458 18 1PX 0.00206 -0.01840 0.02878 -0.00177 0.02115 19 1PY -0.00700 0.00050 0.00663 -0.01070 0.01217 20 1PZ -0.01000 -0.01514 -0.00265 -0.03009 -0.01011 21 9 H 1S 0.00861 0.05261 -0.07809 -0.00600 -0.01770 22 10 H 1S -0.00279 -0.01915 0.02848 0.00013 0.00392 11 12 13 14 15 11 5 H 1S 0.85877 12 6 C 1S -0.02064 1.10586 13 1PX -0.02969 -0.01170 0.97876 14 1PY 0.01341 0.05837 -0.02667 1.03798 15 1PZ 0.01622 -0.02512 0.00894 -0.03115 0.99012 16 7 H 1S -0.00239 0.56274 -0.27289 0.68033 -0.32756 17 8 C 1S 0.03270 0.32541 -0.30038 -0.39593 0.09593 18 1PX 0.04104 0.32348 -0.11398 -0.40495 -0.05719 19 1PY 0.00360 0.38964 -0.39577 -0.19118 0.39956 20 1PZ -0.07034 -0.09260 -0.05572 0.40217 0.79965 21 9 H 1S -0.01135 -0.01424 -0.00119 0.00992 -0.00282 22 10 H 1S 0.00638 0.00428 0.01144 0.01451 -0.00338 16 17 18 19 20 16 7 H 1S 0.85877 17 8 C 1S -0.00798 1.11920 18 1PX -0.00465 -0.03933 1.09645 19 1PY -0.02167 -0.05134 -0.04587 1.06593 20 1PZ 0.01317 0.00989 0.02896 -0.02952 1.04955 21 9 H 1S -0.02233 0.55679 -0.79037 0.04339 -0.17566 22 10 H 1S 0.08890 0.55356 0.27014 -0.68630 0.34066 21 22 21 9 H 1S 0.85116 22 10 H 1S -0.00047 0.84622 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11920 2 1PX 0.00000 1.09644 3 1PY 0.00000 0.00000 1.06593 4 1PZ 0.00000 0.00000 0.00000 1.04955 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.84622 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.85116 7 4 C 1S 0.00000 1.10586 8 1PX 0.00000 0.00000 0.97876 9 1PY 0.00000 0.00000 0.00000 1.03798 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.99012 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.85877 12 6 C 1S 0.00000 1.10586 13 1PX 0.00000 0.00000 0.97876 14 1PY 0.00000 0.00000 0.00000 1.03798 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.99012 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.85877 17 8 C 1S 0.00000 1.11920 18 1PX 0.00000 0.00000 1.09645 19 1PY 0.00000 0.00000 0.00000 1.06593 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.04955 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 0.85116 22 10 H 1S 0.00000 0.84622 Gross orbital populations: 1 1 1 C 1S 1.11920 2 1PX 1.09644 3 1PY 1.06593 4 1PZ 1.04955 5 2 H 1S 0.84622 6 3 H 1S 0.85116 7 4 C 1S 1.10586 8 1PX 0.97876 9 1PY 1.03798 10 1PZ 0.99012 11 5 H 1S 0.85877 12 6 C 1S 1.10586 13 1PX 0.97876 14 1PY 1.03798 15 1PZ 0.99012 16 7 H 1S 0.85877 17 8 C 1S 1.11920 18 1PX 1.09645 19 1PY 1.06593 20 1PZ 1.04955 21 9 H 1S 0.85116 22 10 H 1S 0.84622 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.331127 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.846221 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.851162 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.112717 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.858772 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.112717 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.858772 0.000000 0.000000 0.000000 8 C 0.000000 4.331127 0.000000 0.000000 9 H 0.000000 0.000000 0.851162 0.000000 10 H 0.000000 0.000000 0.000000 0.846221 Mulliken charges: 1 1 C -0.331127 2 H 0.153779 3 H 0.148838 4 C -0.112717 5 H 0.141228 6 C -0.112717 7 H 0.141228 8 C -0.331127 9 H 0.148838 10 H 0.153779 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.028511 4 C 0.028511 6 C 0.028511 8 C -0.028511 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1427 Z= 0.0000 Tot= 0.1427 N-N= 7.061052215184D+01 E-N=-1.143415110896D+02 KE=-1.311229948463D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034305 -1.013616 2 O -0.942007 -0.919936 3 O -0.802819 -0.789240 4 O -0.683120 -0.673577 5 O -0.614226 -0.577712 6 O -0.544816 -0.475384 7 O -0.536710 -0.498299 8 O -0.471846 -0.460858 9 O -0.434987 -0.423351 10 O -0.413329 -0.383750 11 O -0.358999 -0.340428 12 V 0.019436 -0.241452 13 V 0.063596 -0.213470 14 V 0.159981 -0.164500 15 V 0.195744 -0.190145 16 V 0.210839 -0.215679 17 V 0.214465 -0.145234 18 V 0.217529 -0.160813 19 V 0.232869 -0.178394 20 V 0.233338 -0.205550 21 V 0.235897 -0.192303 22 V 0.242625 -0.195011 Total kinetic energy from orbitals=-1.311229948463D+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 -0.000000070 0.000000458 0.000000990 2 1 0.000000555 0.000000446 -0.000000048 3 1 0.000000726 0.000000500 -0.000000433 4 6 -0.000003729 -0.000000911 -0.000002497 5 1 0.000001405 -0.000000350 0.000001442 6 6 0.000002917 -0.000001206 0.000002309 7 1 -0.000001157 0.000000040 -0.000001225 8 6 0.000000358 -0.000000454 -0.000001280 9 1 -0.000000511 0.000000607 0.000000507 10 1 -0.000000494 0.000000871 0.000000235 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003729 RMS 0.000001289 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001721 RMS 0.000000790 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01152 0.02121 0.02121 0.02969 0.02969 Eigenvalues --- 0.02969 0.02969 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.34380 0.34381 0.35647 0.35857 0.35857 Eigenvalues --- 0.35980 0.35980 0.58703 0.58703 RFO step: Lambda= 0.00000000D+00 EMin= 1.15245935D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000957 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04305 0.00000 0.00000 0.00000 0.00000 2.04305 R2 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R3 2.51982 0.00000 0.00000 0.00000 0.00000 2.51982 R4 2.06693 0.00000 0.00000 0.00000 0.00000 2.06692 R5 2.77937 0.00000 0.00000 0.00000 0.00000 2.77938 R6 2.06693 0.00000 0.00000 0.00000 0.00000 2.06692 R7 2.51982 0.00000 0.00000 0.00000 0.00000 2.51982 R8 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R9 2.04306 0.00000 0.00000 0.00000 0.00000 2.04305 A1 1.97707 0.00000 0.00000 0.00001 0.00001 1.97707 A2 2.15483 0.00000 0.00000 0.00000 0.00000 2.15483 A3 2.15126 0.00000 0.00000 0.00000 0.00000 2.15126 A4 2.12012 0.00000 0.00000 0.00001 0.00001 2.12013 A5 2.16680 0.00000 0.00000 0.00000 0.00000 2.16680 A6 1.99619 0.00000 0.00000 -0.00001 -0.00001 1.99618 A7 1.99619 0.00000 0.00000 -0.00001 -0.00001 1.99618 A8 2.16679 0.00000 0.00000 0.00000 0.00000 2.16680 A9 2.12012 0.00000 0.00000 0.00001 0.00001 2.12013 A10 2.15127 0.00000 0.00000 0.00000 0.00000 2.15126 A11 2.15483 0.00000 0.00000 0.00000 0.00000 2.15483 A12 1.97706 0.00000 0.00000 0.00001 0.00001 1.97707 D1 -3.13205 0.00000 0.00000 0.00002 0.00002 -3.13203 D2 -0.00483 0.00000 0.00000 -0.00002 -0.00002 -0.00484 D3 0.00171 0.00000 0.00000 0.00003 0.00003 0.00174 D4 3.12893 0.00000 0.00000 -0.00001 -0.00001 3.12892 D5 -2.37710 0.00000 0.00000 0.00000 0.00000 -2.37710 D6 0.77796 0.00000 0.00000 0.00003 0.00003 0.77798 D7 0.75104 0.00000 0.00000 -0.00003 -0.00003 0.75101 D8 -2.37710 0.00000 0.00000 0.00000 0.00000 -2.37710 D9 3.12893 0.00000 0.00000 -0.00001 -0.00001 3.12892 D10 -0.00483 0.00000 0.00000 -0.00002 -0.00002 -0.00484 D11 0.00171 0.00000 0.00000 0.00003 0.00003 0.00174 D12 -3.13205 0.00000 0.00000 0.00002 0.00002 -3.13203 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000018 0.001800 YES RMS Displacement 0.000010 0.001200 YES Predicted change in Energy=-8.582504D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0811 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0801 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3334 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0938 -DE/DX = 0.0 ! ! R5 R(4,6) 1.4708 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0938 -DE/DX = 0.0 ! ! R7 R(6,8) 1.3334 -DE/DX = 0.0 ! ! R8 R(8,9) 1.0801 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0811 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.2775 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.4628 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.2584 -DE/DX = 0.0 ! ! A4 A(1,4,5) 121.474 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.1483 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.3731 -DE/DX = 0.0 ! ! A7 A(4,6,7) 114.3731 -DE/DX = 0.0 ! ! A8 A(4,6,8) 124.1482 -DE/DX = 0.0 ! ! A9 A(7,6,8) 121.4741 -DE/DX = 0.0 ! ! A10 A(6,8,9) 123.2585 -DE/DX = 0.0 ! ! A11 A(6,8,10) 123.4628 -DE/DX = 0.0 ! ! A12 A(9,8,10) 113.2774 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.4531 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -0.2767 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.0981 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 179.2745 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -136.1976 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 44.5735 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) 43.0313 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) -136.1976 -DE/DX = 0.0 ! ! D9 D(4,6,8,9) 179.2745 -DE/DX = 0.0 ! ! D10 D(4,6,8,10) -0.2767 -DE/DX = 0.0 ! ! D11 D(7,6,8,9) 0.0981 -DE/DX = 0.0 ! ! D12 D(7,6,8,10) -179.4531 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.538388 -0.477849 0.102224 2 1 0 -1.213175 -1.404460 0.554426 3 1 0 -2.595796 -0.458027 -0.117214 4 6 0 -0.719457 0.543245 -0.152250 5 1 0 -1.085403 1.470112 -0.603179 6 6 0 0.719458 0.543246 0.152250 7 1 0 1.085403 1.470113 0.603177 8 6 0 1.538387 -0.477849 -0.102224 9 1 0 2.595795 -0.458030 0.117212 10 1 0 1.213172 -1.404461 -0.554425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081137 0.000000 3 H 1.080119 1.805125 0.000000 4 C 1.333431 2.129954 2.127069 0.000000 5 H 2.120693 3.101538 2.497032 1.093771 0.000000 6 C 2.478509 2.773152 3.473625 1.470781 2.165012 7 H 3.306023 3.680898 4.217572 2.165011 2.483484 8 C 3.083560 2.976725 4.134258 2.478507 3.306022 9 H 4.134258 3.949068 5.196881 3.473623 4.217572 10 H 2.976723 2.667716 3.949067 2.773150 3.680896 6 7 8 9 10 6 C 0.000000 7 H 1.093770 0.000000 8 C 1.333430 2.120694 0.000000 9 H 2.127069 2.497035 1.080119 0.000000 10 H 2.129954 3.101539 1.081138 1.805124 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.538388 -0.477849 -0.102224 2 1 0 1.213175 -1.404460 -0.554426 3 1 0 2.595796 -0.458027 0.117214 4 6 0 0.719457 0.543245 0.152250 5 1 0 1.085403 1.470112 0.603179 6 6 0 -0.719458 0.543246 -0.152250 7 1 0 -1.085403 1.470113 -0.603177 8 6 0 -1.538387 -0.477849 0.102224 9 1 0 -2.595795 -0.458031 -0.117212 10 1 0 -1.213172 -1.404461 0.554425 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5139783 5.5946301 4.6172039 1|1| IMPERIAL COLLEGE-CHWS-277|FOpt|RPM6|ZDO|C4H6|WM1415|14-Dec-2017|0 ||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gf print||Title Card Required||0,1|C,-1.538388,-0.477849,0.102224|H,-1.21 3175,-1.40446,0.554426|H,-2.595796,-0.458027,-0.117214|C,-0.719457,0.5 43245,-0.15225|H,-1.085403,1.470112,-0.603179|C,0.719458,0.543246,0.15 225|H,1.085403,1.470113,0.603177|C,1.538387,-0.477849,-0.102224|H,2.59 5795,-0.45803,0.117212|H,1.213172,-1.404461,-0.554425||Version=EM64W-G 09RevD.01|State=1-A|HF=0.0464522|RMSD=4.805e-009|RMSF=1.289e-006|Dipol e=-0.0000001,0.0561453,-0.0000008|PG=C01 [X(C4H6)]||@ TWO ROADS DIVERGED IN A WOOD, AND I-- I TOOK THE ONE LESS TRAVELED BY, AND THAT HAS MADE ALL THE DIFFERENCE. -- ROBERT FROST Job cpu time: 0 days 0 hours 0 minutes 19.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 14 11:36:36 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\wm1415\Transition States\Ex 1 gfprint\butadiene_scis_PM6_opt_gfprint.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.538388,-0.477849,0.102224 H,0,-1.213175,-1.40446,0.554426 H,0,-2.595796,-0.458027,-0.117214 C,0,-0.719457,0.543245,-0.15225 H,0,-1.085403,1.470112,-0.603179 C,0,0.719458,0.543246,0.15225 H,0,1.085403,1.470113,0.603177 C,0,1.538387,-0.477849,-0.102224 H,0,2.595795,-0.45803,0.117212 H,0,1.213172,-1.404461,-0.554425 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0811 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0801 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3334 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.0938 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.4708 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.0938 calculate D2E/DX2 analytically ! ! R7 R(6,8) 1.3334 calculate D2E/DX2 analytically ! ! R8 R(8,9) 1.0801 calculate D2E/DX2 analytically ! ! R9 R(8,10) 1.0811 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.2775 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 123.4628 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 123.2584 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 121.474 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 124.1483 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 114.3731 calculate D2E/DX2 analytically ! ! A7 A(4,6,7) 114.3731 calculate D2E/DX2 analytically ! ! A8 A(4,6,8) 124.1482 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 121.4741 calculate D2E/DX2 analytically ! ! A10 A(6,8,9) 123.2585 calculate D2E/DX2 analytically ! ! A11 A(6,8,10) 123.4628 calculate D2E/DX2 analytically ! ! A12 A(9,8,10) 113.2774 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -179.4531 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -0.2767 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 0.0981 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 179.2745 calculate D2E/DX2 analytically ! ! D5 D(1,4,6,7) -136.1976 calculate D2E/DX2 analytically ! ! D6 D(1,4,6,8) 44.5735 calculate D2E/DX2 analytically ! ! D7 D(5,4,6,7) 43.0313 calculate D2E/DX2 analytically ! ! D8 D(5,4,6,8) -136.1976 calculate D2E/DX2 analytically ! ! D9 D(4,6,8,9) 179.2745 calculate D2E/DX2 analytically ! ! D10 D(4,6,8,10) -0.2767 calculate D2E/DX2 analytically ! ! D11 D(7,6,8,9) 0.0981 calculate D2E/DX2 analytically ! ! D12 D(7,6,8,10) -179.4531 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.538388 -0.477849 0.102224 2 1 0 -1.213175 -1.404460 0.554426 3 1 0 -2.595796 -0.458027 -0.117214 4 6 0 -0.719457 0.543245 -0.152250 5 1 0 -1.085403 1.470112 -0.603179 6 6 0 0.719458 0.543246 0.152250 7 1 0 1.085403 1.470113 0.603177 8 6 0 1.538387 -0.477849 -0.102224 9 1 0 2.595795 -0.458030 0.117212 10 1 0 1.213172 -1.404461 -0.554425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081137 0.000000 3 H 1.080119 1.805125 0.000000 4 C 1.333431 2.129954 2.127069 0.000000 5 H 2.120693 3.101538 2.497032 1.093771 0.000000 6 C 2.478509 2.773152 3.473625 1.470781 2.165012 7 H 3.306023 3.680898 4.217572 2.165011 2.483484 8 C 3.083560 2.976725 4.134258 2.478507 3.306022 9 H 4.134258 3.949068 5.196881 3.473623 4.217572 10 H 2.976723 2.667716 3.949067 2.773150 3.680896 6 7 8 9 10 6 C 0.000000 7 H 1.093770 0.000000 8 C 1.333430 2.120694 0.000000 9 H 2.127069 2.497035 1.080119 0.000000 10 H 2.129954 3.101539 1.081138 1.805124 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.538388 -0.477849 -0.102224 2 1 0 1.213175 -1.404460 -0.554426 3 1 0 2.595796 -0.458027 0.117214 4 6 0 0.719457 0.543245 0.152250 5 1 0 1.085403 1.470112 0.603179 6 6 0 -0.719458 0.543246 -0.152250 7 1 0 -1.085403 1.470113 -0.603177 8 6 0 -1.538387 -0.477849 0.102224 9 1 0 -2.595795 -0.458031 -0.117212 10 1 0 -1.213172 -1.404461 0.554425 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5139783 5.5946301 4.6172039 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.907131923375 -0.903003513038 -0.193175553181 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 2.292568746662 -2.654044649925 -1.047713489924 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H3 Shell 3 S 6 bf 6 - 6 4.905343447078 -0.865544987171 0.221502169967 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C4 Shell 4 SP 6 bf 7 - 10 1.359576250044 1.026584212887 0.287710614759 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 11 - 11 2.051113641238 2.778109134089 1.139842930135 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 C6 Shell 6 SP 6 bf 12 - 15 -1.359579028457 1.026585593049 -0.287710992704 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 H7 Shell 7 S 6 bf 16 - 16 -2.051115186388 2.778110255066 -1.139839528628 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C8 Shell 8 SP 6 bf 17 - 20 -2.907130199134 -0.903004602617 0.193175175235 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 21 - 21 -4.905341736875 -0.865552494850 -0.221498768460 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 -2.292562586686 -2.654047398894 1.047711222253 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 70.6105221518 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\wm1415\Transition States\Ex 1 gfprint\butadiene_scis_PM6_opt_gfprint.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) = 0.464522442688E-01 A.U. after 2 cycles NFock= 1 Conv=0.57D-09 -V/T= 1.0035 Range of M.O.s used for correlation: 1 22 NBasis= 22 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 22 NOA= 11 NOB= 11 NVA= 11 NVB= 11 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=871888. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 33 RMS=3.63D-01 Max=3.20D+00 NDo= 33 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 33 RMS=4.17D-02 Max=2.32D-01 NDo= 33 LinEq1: Iter= 2 NonCon= 33 RMS=7.15D-03 Max=3.10D-02 NDo= 33 LinEq1: Iter= 3 NonCon= 33 RMS=8.50D-04 Max=3.60D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 33 RMS=7.14D-05 Max=2.78D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 33 RMS=8.87D-06 Max=3.00D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 33 RMS=9.74D-07 Max=3.43D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 13 RMS=1.53D-07 Max=4.93D-07 NDo= 33 LinEq1: Iter= 8 NonCon= 1 RMS=1.49D-08 Max=6.74D-08 NDo= 33 LinEq1: Iter= 9 NonCon= 0 RMS=1.81D-09 Max=8.84D-09 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 32.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.03431 -0.94201 -0.80282 -0.68312 -0.61423 Alpha occ. eigenvalues -- -0.54482 -0.53671 -0.47185 -0.43499 -0.41333 Alpha occ. eigenvalues -- -0.35900 Alpha virt. eigenvalues -- 0.01944 0.06360 0.15998 0.19574 0.21084 Alpha virt. eigenvalues -- 0.21446 0.21753 0.23287 0.23334 0.23590 Alpha virt. eigenvalues -- 0.24262 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03431 -0.94201 -0.80282 -0.68312 -0.61423 1 1 C 1S 0.36781 0.47758 0.37312 -0.22776 -0.04131 2 1PX -0.11686 -0.02857 0.10602 -0.12951 -0.34816 3 1PY 0.10338 0.09706 -0.13105 0.29624 -0.14091 4 1PZ 0.02203 0.02764 -0.01883 0.11763 -0.09463 5 2 H 1S 0.14536 0.17416 0.22756 -0.26517 0.14755 6 3 H 1S 0.12216 0.21094 0.22886 -0.17465 -0.25330 7 4 C 1S 0.50839 0.32405 -0.28404 0.30965 0.00227 8 1PX -0.05420 0.22630 0.23244 0.14597 -0.29117 9 1PY -0.08924 -0.10313 -0.23131 0.13394 -0.30507 10 1PZ -0.03970 -0.01370 -0.01213 0.12954 -0.11789 11 5 H 1S 0.18136 0.13800 -0.19873 0.27755 -0.26568 12 6 C 1S 0.50840 -0.32405 -0.28404 -0.30964 0.00227 13 1PX 0.05420 0.22630 -0.23244 0.14597 0.29117 14 1PY -0.08924 0.10313 -0.23132 -0.13395 -0.30507 15 1PZ 0.03970 -0.01370 0.01213 0.12954 0.11789 16 7 H 1S 0.18136 -0.13800 -0.19873 -0.27755 -0.26568 17 8 C 1S 0.36781 -0.47758 0.37312 0.22776 -0.04131 18 1PX 0.11686 -0.02856 -0.10602 -0.12951 0.34816 19 1PY 0.10338 -0.09706 -0.13105 -0.29624 -0.14091 20 1PZ -0.02203 0.02764 0.01883 0.11763 0.09463 21 9 H 1S 0.12216 -0.21094 0.22886 0.17465 -0.25330 22 10 H 1S 0.14536 -0.17416 0.22756 0.26517 0.14755 6 7 8 9 10 O O O O O Eigenvalues -- -0.54482 -0.53671 -0.47185 -0.43499 -0.41333 1 1 C 1S -0.01895 -0.01253 0.01538 0.00804 0.04585 2 1PX -0.15640 0.44844 0.19218 -0.31087 -0.14288 3 1PY 0.40270 -0.07144 0.38443 -0.11574 -0.06707 4 1PZ 0.16566 0.15122 0.08608 -0.12734 0.42740 5 2 H 1S -0.27100 -0.09249 -0.31053 0.21707 -0.04654 6 3 H 1S -0.09522 0.32548 0.17137 -0.27260 -0.01835 7 4 C 1S 0.00865 -0.05359 -0.08176 -0.05076 -0.02545 8 1PX 0.31054 -0.04403 0.06034 0.40071 -0.08553 9 1PY -0.30629 0.24135 -0.20671 0.14846 -0.32680 10 1PZ -0.00017 0.24780 -0.25008 0.11117 0.38974 11 5 H 1S -0.11287 0.17838 -0.25738 0.23392 -0.14544 12 6 C 1S 0.00865 0.05359 0.08176 -0.05076 0.02545 13 1PX -0.31054 -0.04402 0.06034 -0.40071 -0.08553 14 1PY -0.30629 -0.24134 0.20671 0.14846 0.32680 15 1PZ 0.00017 0.24780 -0.25008 -0.11116 0.38974 16 7 H 1S -0.11287 -0.17838 0.25738 0.23392 0.14544 17 8 C 1S -0.01895 0.01253 -0.01538 0.00804 -0.04585 18 1PX 0.15641 0.44844 0.19218 0.31087 -0.14288 19 1PY 0.40270 0.07143 -0.38443 -0.11574 0.06707 20 1PZ -0.16565 0.15123 0.08607 0.12734 0.42740 21 9 H 1S -0.09522 -0.32548 -0.17137 -0.27260 0.01835 22 10 H 1S -0.27100 0.09250 0.31053 0.21707 0.04654 11 12 13 14 15 O V V V V Eigenvalues -- -0.35900 0.01944 0.06360 0.15998 0.19574 1 1 C 1S -0.02270 -0.02398 -0.03303 0.00370 -0.08192 2 1PX -0.07056 -0.07670 0.10635 0.13603 0.01764 3 1PY -0.23478 -0.23122 0.13210 0.00093 -0.29746 4 1PZ 0.49373 0.48055 -0.40995 0.03068 -0.09041 5 2 H 1S 0.00857 -0.00158 -0.00259 0.09532 -0.25141 6 3 H 1S 0.01038 0.00734 0.01033 -0.21663 0.08778 7 4 C 1S 0.00547 0.00902 0.00688 -0.27191 -0.03601 8 1PX -0.07224 0.08607 -0.09145 0.57613 0.04524 9 1PY -0.11066 0.16872 -0.21618 0.02103 -0.35061 10 1PZ 0.41746 -0.41344 0.49318 0.12135 -0.20126 11 5 H 1S 0.06055 0.04696 0.06010 -0.05917 0.39830 12 6 C 1S 0.00547 -0.00902 0.00688 0.27190 -0.03601 13 1PX 0.07224 0.08607 0.09145 0.57613 -0.04524 14 1PY -0.11066 -0.16872 -0.21618 -0.02103 -0.35060 15 1PZ -0.41746 -0.41344 -0.49318 0.12135 0.20126 16 7 H 1S 0.06055 -0.04696 0.06010 0.05917 0.39829 17 8 C 1S -0.02270 0.02398 -0.03303 -0.00370 -0.08192 18 1PX 0.07056 -0.07670 -0.10635 0.13603 -0.01763 19 1PY -0.23478 0.23121 0.13210 -0.00093 -0.29746 20 1PZ -0.49373 0.48055 0.40995 0.03068 0.09041 21 9 H 1S 0.01038 -0.00734 0.01033 0.21662 0.08778 22 10 H 1S 0.00857 0.00158 -0.00259 -0.09532 -0.25141 16 17 18 19 20 V V V V V Eigenvalues -- 0.21084 0.21446 0.21753 0.23287 0.23334 1 1 C 1S 0.07950 -0.19043 0.09230 -0.17749 0.40738 2 1PX -0.07983 0.22669 -0.44251 -0.37063 0.11920 3 1PY -0.18248 -0.36094 0.12671 -0.07864 0.09180 4 1PZ -0.10778 -0.11595 -0.04472 -0.10391 0.05644 5 2 H 1S -0.30247 -0.13356 -0.13415 -0.08337 -0.15140 6 3 H 1S 0.04512 -0.02366 0.34985 0.45973 -0.39272 7 4 C 1S -0.24521 0.39084 -0.26636 -0.04281 -0.23185 8 1PX 0.04802 0.15178 -0.17598 0.22243 -0.20497 9 1PY -0.29872 -0.22524 0.14657 0.12028 0.03925 10 1PZ -0.07868 -0.03272 0.04455 0.08822 -0.00859 11 5 H 1S 0.43704 -0.15049 0.10873 -0.14943 0.18339 12 6 C 1S 0.24521 -0.39083 -0.26637 0.04284 -0.23185 13 1PX 0.04802 0.15177 0.17598 0.22241 0.20500 14 1PY 0.29872 0.22524 0.14658 -0.12029 0.03924 15 1PZ -0.07868 -0.03272 -0.04455 0.08822 0.00860 16 7 H 1S -0.43704 0.15049 0.10874 0.14941 0.18341 17 8 C 1S -0.07950 0.19042 0.09231 0.17743 0.40740 18 1PX -0.07983 0.22667 0.44252 -0.37062 -0.11925 19 1PY 0.18249 0.36093 0.12672 0.07863 0.09181 20 1PZ -0.10778 -0.11595 0.04471 -0.10390 -0.05646 21 9 H 1S -0.04512 0.02365 0.34985 -0.45968 -0.39279 22 10 H 1S 0.30248 0.13357 -0.13415 0.08340 -0.15139 21 22 V V Eigenvalues -- 0.23590 0.24262 1 1 C 1S -0.20140 -0.37800 2 1PX 0.07843 0.06678 3 1PY 0.30196 0.14906 4 1PZ 0.14615 0.06872 5 2 H 1S 0.42492 0.40845 6 3 H 1S 0.02442 0.16869 7 4 C 1S -0.17921 -0.01338 8 1PX -0.11241 0.02091 9 1PY -0.15710 -0.28338 10 1PZ -0.10936 -0.08054 11 5 H 1S 0.27963 0.20741 12 6 C 1S -0.17922 0.01338 13 1PX 0.11241 0.02091 14 1PY -0.15711 0.28338 15 1PZ 0.10936 -0.08054 16 7 H 1S 0.27963 -0.20741 17 8 C 1S -0.20141 0.37800 18 1PX -0.07842 0.06678 19 1PY 0.30196 -0.14906 20 1PZ -0.14615 0.06871 21 9 H 1S 0.02443 -0.16869 22 10 H 1S 0.42492 -0.40844 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11920 2 1PX 0.03933 1.09644 3 1PY -0.05134 0.04587 1.06593 4 1PZ -0.00989 0.02896 0.02952 1.04955 5 2 H 1S 0.55356 -0.27013 -0.68630 -0.34066 0.84622 6 3 H 1S 0.55679 0.79037 0.04339 0.17566 -0.00047 7 4 C 1S 0.32541 -0.32348 0.38964 0.09260 0.00428 8 1PX 0.30038 -0.11398 0.39577 -0.05572 -0.01144 9 1PY -0.39593 0.40495 -0.19118 -0.40217 0.01451 10 1PZ -0.09593 -0.05719 -0.39956 0.79965 0.00338 11 5 H 1S -0.00798 0.00465 -0.02167 -0.01317 0.08890 12 6 C 1S -0.00453 0.01840 0.00050 0.01514 -0.01915 13 1PX -0.01081 0.02878 -0.00663 -0.00265 -0.02848 14 1PY 0.00786 0.00177 -0.01070 0.03009 0.00013 15 1PZ -0.00458 0.02115 -0.01217 -0.01011 -0.00392 16 7 H 1S 0.03270 -0.04104 0.00360 0.07034 0.00638 17 8 C 1S -0.01061 0.01277 0.01819 -0.03163 0.00229 18 1PX -0.01277 0.00768 -0.00471 0.00010 0.00958 19 1PY 0.01819 0.00471 0.04768 -0.09508 -0.00111 20 1PZ 0.03163 0.00010 0.09508 -0.13935 -0.00728 21 9 H 1S 0.00386 -0.00206 -0.00700 0.01000 -0.00279 22 10 H 1S 0.00229 -0.00958 -0.00111 0.00728 0.01503 6 7 8 9 10 6 3 H 1S 0.85116 7 4 C 1S -0.01424 1.10586 8 1PX 0.00119 0.01169 0.97876 9 1PY 0.00992 0.05837 0.02667 1.03798 10 1PZ 0.00282 0.02512 0.00894 0.03115 0.99012 11 5 H 1S -0.02233 0.56274 0.27289 0.68033 0.32756 12 6 C 1S 0.05261 0.26147 -0.46085 -0.02298 -0.10658 13 1PX 0.07809 0.46085 -0.63710 -0.02241 -0.18303 14 1PY -0.00600 -0.02298 0.02241 0.09257 0.01956 15 1PZ 0.01770 0.10658 -0.18303 -0.01956 0.18112 16 7 H 1S -0.01135 -0.02064 0.02969 0.01341 -0.01622 17 8 C 1S 0.00386 -0.00453 0.01081 0.00786 0.00458 18 1PX 0.00206 -0.01840 0.02878 -0.00177 0.02115 19 1PY -0.00700 0.00050 0.00663 -0.01070 0.01217 20 1PZ -0.01000 -0.01514 -0.00265 -0.03009 -0.01011 21 9 H 1S 0.00861 0.05261 -0.07809 -0.00600 -0.01770 22 10 H 1S -0.00279 -0.01915 0.02848 0.00013 0.00392 11 12 13 14 15 11 5 H 1S 0.85877 12 6 C 1S -0.02064 1.10586 13 1PX -0.02969 -0.01170 0.97876 14 1PY 0.01341 0.05837 -0.02667 1.03798 15 1PZ 0.01622 -0.02512 0.00894 -0.03115 0.99012 16 7 H 1S -0.00239 0.56274 -0.27289 0.68033 -0.32756 17 8 C 1S 0.03270 0.32541 -0.30038 -0.39593 0.09593 18 1PX 0.04104 0.32348 -0.11398 -0.40495 -0.05719 19 1PY 0.00360 0.38964 -0.39577 -0.19118 0.39956 20 1PZ -0.07034 -0.09260 -0.05572 0.40217 0.79965 21 9 H 1S -0.01135 -0.01424 -0.00119 0.00992 -0.00282 22 10 H 1S 0.00638 0.00428 0.01144 0.01451 -0.00338 16 17 18 19 20 16 7 H 1S 0.85877 17 8 C 1S -0.00798 1.11920 18 1PX -0.00465 -0.03933 1.09645 19 1PY -0.02167 -0.05134 -0.04587 1.06593 20 1PZ 0.01317 0.00989 0.02896 -0.02952 1.04955 21 9 H 1S -0.02233 0.55679 -0.79037 0.04339 -0.17566 22 10 H 1S 0.08890 0.55356 0.27014 -0.68630 0.34066 21 22 21 9 H 1S 0.85116 22 10 H 1S -0.00047 0.84622 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11920 2 1PX 0.00000 1.09644 3 1PY 0.00000 0.00000 1.06593 4 1PZ 0.00000 0.00000 0.00000 1.04955 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.84622 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.85116 7 4 C 1S 0.00000 1.10586 8 1PX 0.00000 0.00000 0.97876 9 1PY 0.00000 0.00000 0.00000 1.03798 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.99012 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.85877 12 6 C 1S 0.00000 1.10586 13 1PX 0.00000 0.00000 0.97876 14 1PY 0.00000 0.00000 0.00000 1.03798 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.99012 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.85877 17 8 C 1S 0.00000 1.11920 18 1PX 0.00000 0.00000 1.09645 19 1PY 0.00000 0.00000 0.00000 1.06593 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.04955 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 0.85116 22 10 H 1S 0.00000 0.84622 Gross orbital populations: 1 1 1 C 1S 1.11920 2 1PX 1.09644 3 1PY 1.06593 4 1PZ 1.04955 5 2 H 1S 0.84622 6 3 H 1S 0.85116 7 4 C 1S 1.10586 8 1PX 0.97876 9 1PY 1.03798 10 1PZ 0.99012 11 5 H 1S 0.85877 12 6 C 1S 1.10586 13 1PX 0.97876 14 1PY 1.03798 15 1PZ 0.99012 16 7 H 1S 0.85877 17 8 C 1S 1.11920 18 1PX 1.09645 19 1PY 1.06593 20 1PZ 1.04955 21 9 H 1S 0.85116 22 10 H 1S 0.84622 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.331127 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.846221 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.851162 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.112717 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.858772 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.112717 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.858772 0.000000 0.000000 0.000000 8 C 0.000000 4.331127 0.000000 0.000000 9 H 0.000000 0.000000 0.851162 0.000000 10 H 0.000000 0.000000 0.000000 0.846221 Mulliken charges: 1 1 C -0.331127 2 H 0.153779 3 H 0.148838 4 C -0.112717 5 H 0.141228 6 C -0.112717 7 H 0.141228 8 C -0.331127 9 H 0.148838 10 H 0.153779 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.028511 4 C 0.028511 6 C 0.028511 8 C -0.028511 APT charges: 1 1 C -0.427442 2 H 0.168148 3 H 0.195532 4 C -0.085377 5 H 0.149129 6 C -0.085377 7 H 0.149129 8 C -0.427442 9 H 0.195533 10 H 0.168148 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.063761 4 C 0.063752 6 C 0.063753 8 C -0.063761 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1427 Z= 0.0000 Tot= 0.1427 N-N= 7.061052215184D+01 E-N=-1.143415110862D+02 KE=-1.311229948573D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034305 -1.013616 2 O -0.942007 -0.919936 3 O -0.802819 -0.789240 4 O -0.683120 -0.673577 5 O -0.614226 -0.577712 6 O -0.544816 -0.475384 7 O -0.536710 -0.498299 8 O -0.471846 -0.460858 9 O -0.434987 -0.423351 10 O -0.413329 -0.383750 11 O -0.358999 -0.340428 12 V 0.019436 -0.241452 13 V 0.063596 -0.213470 14 V 0.159981 -0.164500 15 V 0.195744 -0.190145 16 V 0.210839 -0.215679 17 V 0.214465 -0.145234 18 V 0.217529 -0.160813 19 V 0.232869 -0.178394 20 V 0.233338 -0.205550 21 V 0.235897 -0.192303 22 V 0.242625 -0.195011 Total kinetic energy from orbitals=-1.311229948573D+01 Exact polarizability: 50.205 0.000 36.605 -3.203 0.000 11.226 Approx polarizability: 30.369 0.000 29.170 -1.594 0.000 7.187 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 --- -1.8200 -0.4512 -0.1272 0.5782 1.3289 3.4235 Low frequencies --- 77.9661 281.9686 431.3614 Diagonal vibrational polarizability: 1.8277151 2.9951242 5.6198846 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 77.9661 281.9686 431.3614 Red. masses -- 1.6802 2.2352 1.3833 Frc consts -- 0.0060 0.1047 0.1516 IR Inten -- 0.1995 0.7312 7.4251 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.06 0.08 0.20 0.05 0.02 0.04 -0.02 0.04 2 1 -0.17 -0.18 0.39 0.38 -0.11 0.22 0.27 0.07 -0.29 3 1 -0.04 -0.05 -0.07 0.22 0.35 -0.07 -0.04 -0.02 0.49 4 6 0.02 0.06 -0.11 0.02 -0.08 -0.08 -0.05 -0.07 -0.07 5 1 0.15 0.17 -0.44 -0.03 0.04 -0.24 -0.12 -0.16 0.20 6 6 -0.02 0.06 0.11 -0.02 -0.08 0.08 -0.05 0.07 -0.07 7 1 -0.15 0.17 0.44 0.03 0.04 0.24 -0.12 0.16 0.20 8 6 0.07 -0.06 -0.08 -0.20 0.05 -0.02 0.04 0.02 0.04 9 1 0.04 -0.05 0.07 -0.22 0.35 0.07 -0.04 0.02 0.49 10 1 0.17 -0.18 -0.39 -0.38 -0.11 -0.22 0.27 -0.07 -0.29 4 5 6 A A A Frequencies -- 601.6929 675.2139 915.4028 Red. masses -- 1.7109 1.3262 1.5077 Frc consts -- 0.3649 0.3562 0.7444 IR Inten -- 1.8402 0.5699 5.0020 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.03 0.02 -0.02 0.02 0.00 0.12 0.01 0.03 2 1 -0.27 0.24 -0.28 -0.15 -0.12 0.36 -0.36 0.16 -0.02 3 1 -0.11 -0.38 0.29 0.08 0.17 -0.52 0.14 -0.52 -0.16 4 6 0.09 0.14 -0.02 -0.03 -0.02 0.11 0.08 0.01 0.02 5 1 -0.02 0.12 0.07 -0.08 0.01 0.08 -0.02 0.06 -0.03 6 6 0.09 -0.14 -0.02 0.03 -0.02 -0.11 -0.08 0.01 -0.02 7 1 -0.02 -0.12 0.07 0.08 0.01 -0.08 0.02 0.06 0.03 8 6 -0.05 -0.03 0.02 0.02 0.02 0.00 -0.12 0.01 -0.03 9 1 -0.11 0.38 0.29 -0.08 0.17 0.52 -0.14 -0.52 0.16 10 1 -0.27 -0.24 -0.28 0.15 -0.12 -0.36 0.36 0.16 0.02 7 8 9 A A A Frequencies -- 935.3450 972.9800 1038.6913 Red. masses -- 1.1660 1.3854 1.5463 Frc consts -- 0.6010 0.7728 0.9829 IR Inten -- 28.9888 4.7886 38.7306 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.03 0.01 -0.02 0.02 -0.10 -0.03 -0.04 2 1 0.15 0.05 -0.22 0.00 -0.10 0.20 0.34 -0.20 0.09 3 1 -0.06 0.03 0.23 0.03 0.02 -0.08 -0.12 0.42 0.20 4 6 -0.01 -0.02 0.07 0.05 0.05 -0.11 0.07 0.08 0.00 5 1 0.20 0.19 -0.54 -0.05 -0.26 0.60 0.19 -0.08 0.20 6 6 -0.01 0.02 0.07 -0.05 0.05 0.11 0.07 -0.08 0.00 7 1 0.20 -0.19 -0.54 0.05 -0.26 -0.60 0.19 0.08 0.20 8 6 -0.01 0.00 -0.03 -0.01 -0.02 -0.02 -0.10 0.03 -0.04 9 1 -0.06 -0.03 0.23 -0.03 0.02 0.08 -0.12 -0.42 0.20 10 1 0.15 -0.05 -0.22 0.00 -0.10 -0.20 0.34 0.20 0.09 10 11 12 A A A Frequencies -- 1045.1693 1046.8665 1136.8708 Red. masses -- 1.3422 1.3380 1.6113 Frc consts -- 0.8638 0.8639 1.2270 IR Inten -- 18.0913 134.8303 0.0672 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 0.11 0.03 0.05 -0.10 0.02 -0.05 -0.02 2 1 0.09 0.19 -0.46 -0.13 -0.18 0.46 0.27 -0.12 0.00 3 1 0.09 0.18 -0.43 -0.08 -0.21 0.42 0.04 0.04 -0.01 4 6 0.00 0.01 -0.03 -0.01 -0.02 0.03 0.11 0.06 0.09 5 1 0.02 0.00 -0.02 -0.02 -0.02 0.04 0.61 -0.11 0.00 6 6 0.00 0.01 0.03 -0.01 0.02 0.03 -0.11 0.06 -0.09 7 1 -0.02 0.00 0.02 -0.02 0.02 0.04 -0.61 -0.11 0.00 8 6 0.02 -0.04 -0.11 0.03 -0.05 -0.10 -0.02 -0.05 0.02 9 1 -0.09 0.18 0.43 -0.08 0.21 0.42 -0.04 0.04 0.01 10 1 -0.09 0.19 0.46 -0.13 0.18 0.46 -0.27 -0.12 0.00 13 14 15 A A A Frequencies -- 1259.3639 1285.9699 1328.6432 Red. masses -- 1.1426 1.3861 1.0874 Frc consts -- 1.0677 1.3505 1.1309 IR Inten -- 0.3137 0.2115 10.9208 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.05 0.03 -0.02 -0.06 -0.02 -0.02 0.03 0.01 2 1 -0.19 0.12 0.01 0.33 -0.16 -0.02 0.46 -0.15 0.04 3 1 0.00 0.05 0.02 0.01 -0.08 -0.03 0.03 -0.46 -0.18 4 6 -0.04 -0.01 -0.03 0.09 0.05 0.03 -0.03 0.03 0.00 5 1 0.60 -0.28 0.03 -0.50 0.29 -0.01 0.14 -0.04 0.02 6 6 -0.04 0.01 -0.03 -0.09 0.05 -0.03 -0.03 -0.03 0.00 7 1 0.60 0.28 0.03 0.50 0.29 0.01 0.14 0.04 0.02 8 6 0.01 -0.05 0.03 0.02 -0.06 0.02 -0.02 -0.03 0.01 9 1 0.00 -0.05 0.02 -0.01 -0.08 0.03 0.03 0.46 -0.18 10 1 -0.19 -0.12 0.01 -0.33 -0.16 0.02 0.46 0.15 0.04 16 17 18 A A A Frequencies -- 1350.5210 1778.4106 1789.4461 Red. masses -- 1.2725 8.4041 9.0934 Frc consts -- 1.3675 15.6604 17.1559 IR Inten -- 24.4822 2.3339 0.9384 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.06 0.02 -0.24 0.30 0.07 0.24 -0.29 -0.07 2 1 0.42 -0.12 0.04 0.11 0.16 0.10 -0.11 -0.18 -0.08 3 1 0.02 -0.49 -0.20 -0.20 -0.03 -0.08 0.19 -0.01 0.02 4 6 -0.08 0.00 -0.02 0.27 -0.33 -0.07 -0.37 0.28 0.05 5 1 0.09 -0.06 0.00 -0.23 -0.06 -0.10 -0.01 0.20 0.09 6 6 0.08 0.00 0.02 0.27 0.33 -0.07 0.37 0.28 -0.05 7 1 -0.09 -0.06 0.00 -0.23 0.06 -0.10 0.01 0.20 -0.09 8 6 0.03 0.06 -0.02 -0.24 -0.30 0.07 -0.24 -0.29 0.07 9 1 -0.02 -0.49 0.20 -0.20 0.03 -0.08 -0.19 -0.01 -0.02 10 1 -0.42 -0.12 -0.04 0.11 -0.16 0.10 0.11 -0.18 0.08 19 20 21 A A A Frequencies -- 2721.5592 2723.5970 2746.5482 Red. masses -- 1.0803 1.0833 1.0829 Frc consts -- 4.7144 4.7345 4.8128 IR Inten -- 34.3546 0.0498 73.6401 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.03 0.02 -0.04 -0.03 -0.02 0.03 0.02 0.01 2 1 -0.11 -0.38 -0.18 0.11 0.39 0.18 -0.05 -0.21 -0.10 3 1 -0.39 0.02 -0.07 0.42 -0.02 0.08 -0.29 0.01 -0.05 4 6 -0.01 -0.02 -0.01 0.00 0.02 0.01 0.02 0.04 0.02 5 1 0.13 0.33 0.16 -0.12 -0.29 -0.14 -0.19 -0.50 -0.24 6 6 -0.01 0.02 -0.01 0.00 0.02 -0.01 0.02 -0.04 0.02 7 1 0.13 -0.33 0.16 0.12 -0.29 0.14 -0.19 0.50 -0.24 8 6 0.04 -0.03 0.02 0.04 -0.03 0.02 0.03 -0.02 0.01 9 1 -0.39 -0.02 -0.07 -0.42 -0.02 -0.08 -0.29 -0.01 -0.05 10 1 -0.11 0.38 -0.18 -0.11 0.39 -0.18 -0.05 0.21 -0.10 22 23 24 A A A Frequencies -- 2752.6146 2784.5600 2790.5958 Red. masses -- 1.0854 1.0550 1.0544 Frc consts -- 4.8452 4.8196 4.8380 IR Inten -- 128.3537 140.9258 74.7399 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 -0.01 -0.03 0.04 0.01 0.03 -0.04 -0.01 2 1 0.05 0.20 0.09 -0.15 -0.42 -0.21 0.15 0.43 0.21 3 1 0.24 -0.01 0.04 0.49 0.01 0.10 -0.49 -0.01 -0.10 4 6 -0.01 -0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.20 0.53 0.26 -0.01 -0.04 -0.02 0.00 0.02 0.01 6 6 0.01 -0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.20 0.53 -0.26 -0.01 0.04 -0.02 0.00 0.02 -0.01 8 6 0.03 -0.02 0.01 -0.03 -0.04 0.01 -0.03 -0.04 0.01 9 1 -0.24 -0.01 -0.04 0.49 -0.01 0.10 0.49 -0.01 0.10 10 1 -0.05 0.20 -0.09 -0.15 0.42 -0.21 -0.15 0.43 -0.21 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 54.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 83.88691 322.58454 390.87319 X 0.99998 0.00000 0.00661 Y 0.00000 1.00000 0.00000 Z -0.00661 0.00000 0.99998 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.03251 0.26850 0.22159 Rotational constants (GHZ): 21.51398 5.59463 4.61720 Zero-point vibrational energy 206184.5 (Joules/Mol) 49.27928 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 112.18 405.69 620.63 865.70 971.48 (Kelvin) 1317.06 1345.75 1399.90 1494.44 1503.76 1506.21 1635.70 1811.94 1850.22 1911.62 1943.10 2558.73 2574.61 3915.71 3918.64 3951.67 3960.39 4006.36 4015.04 Zero-point correction= 0.078532 (Hartree/Particle) Thermal correction to Energy= 0.083448 Thermal correction to Enthalpy= 0.084392 Thermal correction to Gibbs Free Energy= 0.051314 Sum of electronic and zero-point Energies= 0.124984 Sum of electronic and thermal Energies= 0.129900 Sum of electronic and thermal Enthalpies= 0.130845 Sum of electronic and thermal Free Energies= 0.097766 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 52.365 16.168 69.619 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 23.874 Vibrational 50.587 10.206 7.862 Vibration 1 0.599 1.964 3.941 Vibration 2 0.681 1.707 1.522 Vibration 3 0.792 1.402 0.854 Vibration 4 0.960 1.028 0.447 Q Log10(Q) Ln(Q) Total Bot 0.249589D-23 -23.602775 -54.347397 Total V=0 0.330480D+13 12.519146 28.826398 Vib (Bot) 0.434090D-35 -35.362420 -81.424981 Vib (Bot) 1 0.264227D+01 0.421978 0.971639 Vib (Bot) 2 0.681145D+00 -0.166760 -0.383980 Vib (Bot) 3 0.403498D+00 -0.394158 -0.907583 Vib (Bot) 4 0.247734D+00 -0.606015 -1.395400 Vib (V=0) 0.574778D+01 0.759500 1.748814 Vib (V=0) 1 0.318916D+01 0.503677 1.159759 Vib (V=0) 2 0.134496D+01 0.128710 0.296365 Vib (V=0) 3 0.114250D+01 0.057858 0.133222 Vib (V=0) 4 0.105801D+01 0.024489 0.056387 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.368157D+05 4.566033 10.513680 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000070 0.000000458 0.000000989 2 1 0.000000555 0.000000446 -0.000000048 3 1 0.000000726 0.000000499 -0.000000433 4 6 -0.000003730 -0.000000910 -0.000002496 5 1 0.000001405 -0.000000350 0.000001442 6 6 0.000002918 -0.000001206 0.000002308 7 1 -0.000001157 0.000000039 -0.000001225 8 6 0.000000358 -0.000000454 -0.000001279 9 1 -0.000000511 0.000000607 0.000000507 10 1 -0.000000494 0.000000871 0.000000235 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003730 RMS 0.000001289 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000001721 RMS 0.000000790 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00092 0.01925 0.02098 0.02549 0.02713 Eigenvalues --- 0.04659 0.04743 0.08558 0.08610 0.10479 Eigenvalues --- 0.10540 0.10952 0.11245 0.13355 0.14015 Eigenvalues --- 0.26893 0.26927 0.27510 0.27646 0.28096 Eigenvalues --- 0.28164 0.42688 0.77717 0.78880 Angle between quadratic step and forces= 46.85 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000971 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04305 0.00000 0.00000 0.00000 0.00000 2.04305 R2 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R3 2.51982 0.00000 0.00000 0.00000 0.00000 2.51982 R4 2.06693 0.00000 0.00000 -0.00001 -0.00001 2.06692 R5 2.77937 0.00000 0.00000 0.00001 0.00001 2.77938 R6 2.06693 0.00000 0.00000 0.00000 0.00000 2.06692 R7 2.51982 0.00000 0.00000 0.00000 0.00000 2.51982 R8 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R9 2.04306 0.00000 0.00000 0.00000 0.00000 2.04305 A1 1.97707 0.00000 0.00000 0.00001 0.00001 1.97708 A2 2.15483 0.00000 0.00000 -0.00001 -0.00001 2.15483 A3 2.15126 0.00000 0.00000 0.00000 0.00000 2.15126 A4 2.12012 0.00000 0.00000 0.00001 0.00001 2.12013 A5 2.16680 0.00000 0.00000 0.00000 0.00000 2.16680 A6 1.99619 0.00000 0.00000 -0.00001 -0.00001 1.99617 A7 1.99619 0.00000 0.00000 -0.00001 -0.00001 1.99617 A8 2.16679 0.00000 0.00000 0.00000 0.00000 2.16680 A9 2.12012 0.00000 0.00000 0.00001 0.00001 2.12013 A10 2.15127 0.00000 0.00000 -0.00001 -0.00001 2.15126 A11 2.15483 0.00000 0.00000 -0.00001 -0.00001 2.15483 A12 1.97706 0.00000 0.00000 0.00001 0.00001 1.97708 D1 -3.13205 0.00000 0.00000 0.00002 0.00002 -3.13203 D2 -0.00483 0.00000 0.00000 -0.00001 -0.00001 -0.00484 D3 0.00171 0.00000 0.00000 0.00003 0.00003 0.00174 D4 3.12893 0.00000 0.00000 0.00000 0.00000 3.12893 D5 -2.37710 0.00000 0.00000 0.00000 0.00000 -2.37710 D6 0.77796 0.00000 0.00000 0.00002 0.00002 0.77798 D7 0.75104 0.00000 0.00000 -0.00003 -0.00003 0.75101 D8 -2.37710 0.00000 0.00000 0.00000 0.00000 -2.37710 D9 3.12893 0.00000 0.00000 0.00000 0.00000 3.12893 D10 -0.00483 0.00000 0.00000 -0.00001 -0.00001 -0.00484 D11 0.00171 0.00000 0.00000 0.00003 0.00003 0.00174 D12 -3.13205 0.00000 0.00000 0.00002 0.00002 -3.13203 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000024 0.001800 YES RMS Displacement 0.000010 0.001200 YES Predicted change in Energy=-1.018394D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0811 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0801 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3334 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0938 -DE/DX = 0.0 ! ! R5 R(4,6) 1.4708 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0938 -DE/DX = 0.0 ! ! R7 R(6,8) 1.3334 -DE/DX = 0.0 ! ! R8 R(8,9) 1.0801 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0811 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.2775 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.4628 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.2584 -DE/DX = 0.0 ! ! A4 A(1,4,5) 121.474 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.1483 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.3731 -DE/DX = 0.0 ! ! A7 A(4,6,7) 114.3731 -DE/DX = 0.0 ! ! A8 A(4,6,8) 124.1482 -DE/DX = 0.0 ! ! A9 A(7,6,8) 121.4741 -DE/DX = 0.0 ! ! A10 A(6,8,9) 123.2585 -DE/DX = 0.0 ! ! A11 A(6,8,10) 123.4628 -DE/DX = 0.0 ! ! A12 A(9,8,10) 113.2774 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.4531 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -0.2767 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.0981 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 179.2745 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -136.1976 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 44.5735 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) 43.0313 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) -136.1976 -DE/DX = 0.0 ! ! D9 D(4,6,8,9) 179.2745 -DE/DX = 0.0 ! ! D10 D(4,6,8,10) -0.2767 -DE/DX = 0.0 ! ! D11 D(7,6,8,9) 0.0981 -DE/DX = 0.0 ! ! D12 D(7,6,8,10) -179.4531 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-277|Freq|RPM6|ZDO|C4H6|WM1415|14-Dec-2017|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,-1.538388,-0.477849,0.102224|H,-1.213175,-1.4044 6,0.554426|H,-2.595796,-0.458027,-0.117214|C,-0.719457,0.543245,-0.152 25|H,-1.085403,1.470112,-0.603179|C,0.719458,0.543246,0.15225|H,1.0854 03,1.470113,0.603177|C,1.538387,-0.477849,-0.102224|H,2.595795,-0.4580 3,0.117212|H,1.213172,-1.404461,-0.554425||Version=EM64W-G09RevD.01|St ate=1-A|HF=0.0464522|RMSD=5.666e-010|RMSF=1.289e-006|ZeroPoint=0.07853 15|Thermal=0.0834482|Dipole=-0.0000001,0.0561453,-0.0000008|DipoleDeri v=-0.5077071,0.0113726,-0.0049866,-0.05623,-0.3631497,-0.0013212,0.014 981,0.0097868,-0.4114689,0.0822395,-0.041262,0.0131596,0.064506,0.2183 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HE HAS A SET OF GIFTS WHICH MAKE HIM UNIQUE AMONG THE ANIMALS: SO THAT, UNLIKE THEM, HE IS NOT A FIGURE IN THE LANDSCAPE -- HE IS A SHAPER OF THE LANDSCAPE. -- JACOB BRONOWSKI Job cpu time: 0 days 0 hours 0 minutes 29.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 14 11:37:06 2017.