Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5152. 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 28-Feb-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\dz1814\Desktop\Transition States\Exercise 1\POP\butadi eneMOs.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts) freq pm6 geom=connectivity gfprint integral=grid=ult rafine pop=full ---------------------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=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=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=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; 1/5=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------ butadieneMOs ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.18664 0.67091 0.32876 H -2.33367 1.31692 0.32876 C -4.51443 0.94211 0.32876 H -4.85718 1.95573 0.32876 H -5.22246 0.13987 0.32876 C -2.69912 -0.78989 0.32876 C -3.59386 -1.80773 0.32876 H -4.64387 -1.60192 0.32876 H -3.2491 -2.82067 0.32876 H -2.07901 -0.91527 -0.53417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3552 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.54 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.07 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.07 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.3552 calculate D2E/DX2 analytically ! ! R7 R(6,10) 1.07 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.07 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.07 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 131.3171 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 108.6829 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 120.0 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 120.2269 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 119.8865 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 119.8865 calculate D2E/DX2 analytically ! ! A7 A(1,6,7) 120.2269 calculate D2E/DX2 analytically ! ! A8 A(1,6,10) 107.1347 calculate D2E/DX2 analytically ! ! A9 A(7,6,10) 107.1347 calculate D2E/DX2 analytically ! ! A10 A(6,7,8) 120.2269 calculate D2E/DX2 analytically ! ! A11 A(6,7,9) 119.8865 calculate D2E/DX2 analytically ! ! A12 A(8,7,9) 119.8865 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 180.0 calculate D2E/DX2 analytically ! ! D3 D(6,1,3,4) 180.0 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,5) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,7) 180.0 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) -57.5579 calculate D2E/DX2 analytically ! ! D7 D(3,1,6,7) 0.0 calculate D2E/DX2 analytically ! ! D8 D(3,1,6,10) 122.4421 calculate D2E/DX2 analytically ! ! D9 D(1,6,7,8) 0.0 calculate D2E/DX2 analytically ! ! D10 D(1,6,7,9) 180.0 calculate D2E/DX2 analytically ! ! D11 D(10,6,7,8) -122.4421 calculate D2E/DX2 analytically ! ! D12 D(10,6,7,9) 57.5579 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.186644 0.670906 0.328760 2 1 0 -2.333667 1.316917 0.328760 3 6 0 -4.514430 0.942110 0.328760 4 1 0 -4.857184 1.955728 0.328760 5 1 0 -5.222462 0.139869 0.328760 6 6 0 -2.699118 -0.789888 0.328760 7 6 0 -3.593856 -1.807734 0.328760 8 1 0 -4.643875 -1.601916 0.328760 9 1 0 -3.249096 -2.820670 0.328760 10 1 0 -2.079011 -0.915267 -0.534169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 C 1.355200 2.212737 0.000000 4 H 2.107479 2.603116 1.070000 0.000000 5 H 2.103938 3.119387 1.070000 1.852234 0.000000 6 C 1.540000 2.138266 2.509019 3.492227 2.689184 7 C 2.511867 3.369202 2.899845 3.969841 2.538802 8 H 2.699859 3.722451 2.547317 3.564032 1.835369 9 H 3.492135 4.237645 3.969835 5.039834 3.557944 10 H 2.118359 2.406688 3.182101 4.087237 3.426258 6 7 8 9 10 6 C 0.000000 7 C 1.355200 0.000000 8 H 2.107479 1.070000 0.000000 9 H 2.103938 1.070000 1.852234 0.000000 10 H 1.070000 1.958545 2.791892 2.396728 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 0.781167 0.620387 -0.052601 2 1 0 1.140151 1.626823 -0.108440 3 6 0 1.439643 -0.560955 0.033473 4 1 0 2.509234 -0.581137 0.055066 5 1 0 0.888058 -1.476645 0.080000 6 6 0 -0.758355 0.643348 -0.083301 7 6 0 -1.459259 -0.515032 -0.024502 8 1 0 -0.946782 -1.451853 0.043571 9 1 0 -2.528806 -0.492735 -0.046225 10 1 0 -1.081031 1.249063 0.737607 --------------------------------------------------------------------- Rotational constants (GHZ): 19.1714402 6.1395145 4.7095808 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.476192570574 1.172361852027 -0.099400717111 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 2.154572292745 3.074250001859 -0.204921089490 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 C3 Shell 3 SP 6 bf 6 - 9 2.720530287654 -1.060050917825 0.063255248993 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 H4 Shell 4 S 6 bf 10 - 10 4.741765702731 -1.098190135584 0.104058998734 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 H5 Shell 5 S 6 bf 11 - 11 1.678185806092 -2.790455381327 0.151178510437 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 -1.433083804649 1.215750657194 -0.157415348591 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 C7 Shell 7 SP 6 bf 16 - 19 -2.757599360103 -0.973270222693 -0.046301856062 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 20 - 20 -1.789158435059 -2.743605243012 0.082338007633 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 -4.778750407129 -0.931134976854 -0.087352808363 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 -2.042853120236 2.360387522700 1.393874417677 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 70.9761160837 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.989442763090E-01 A.U. after 14 cycles NFock= 13 Conv=0.31D-08 -V/T= 1.0076 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 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= 30 RMS=2.29D-02 Max=1.18D-01 NDo= 30 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=2.58D-03 Max=1.72D-02 NDo= 33 LinEq1: Iter= 2 NonCon= 30 RMS=3.74D-04 Max=2.29D-03 NDo= 33 LinEq1: Iter= 3 NonCon= 30 RMS=6.16D-05 Max=2.99D-04 NDo= 33 LinEq1: Iter= 4 NonCon= 30 RMS=9.91D-06 Max=3.98D-05 NDo= 33 LinEq1: Iter= 5 NonCon= 30 RMS=1.33D-06 Max=5.52D-06 NDo= 33 LinEq1: Iter= 6 NonCon= 30 RMS=1.97D-07 Max=7.73D-07 NDo= 33 LinEq1: Iter= 7 NonCon= 19 RMS=2.89D-08 Max=1.23D-07 NDo= 33 LinEq1: Iter= 8 NonCon= 0 RMS=4.04D-09 Max=1.40D-08 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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 -- -1.03952 -0.93293 -0.80459 -0.67295 -0.61683 Alpha occ. eigenvalues -- -0.54955 -0.52027 -0.48460 -0.44318 -0.39535 Alpha occ. eigenvalues -- -0.35013 Alpha virt. eigenvalues -- 0.00320 0.05282 0.14740 0.19036 0.20846 Alpha virt. eigenvalues -- 0.21265 0.22332 0.22396 0.23114 0.23489 Alpha virt. eigenvalues -- 0.24686 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03952 -0.93293 -0.80459 -0.67295 -0.61683 1 1 C 1S 0.45013 0.37150 -0.32883 -0.31840 -0.01382 2 1PX -0.06774 0.19058 0.18470 -0.16916 0.30641 3 1PY -0.10055 -0.12688 -0.25869 -0.17585 0.21423 4 1PZ 0.01488 0.00603 0.00295 0.03824 0.02512 5 2 H 1S 0.15831 0.14920 -0.25615 -0.29591 0.19253 6 3 C 1S 0.35334 0.50440 0.35294 0.21912 0.08408 7 1PX -0.10291 -0.01358 0.07139 0.07634 0.41143 8 1PY 0.09519 0.11731 -0.16659 -0.29116 0.13655 9 1PZ -0.00471 -0.00880 0.00632 0.03340 0.01390 10 4 H 1S 0.11765 0.22854 0.20923 0.16416 0.30456 11 5 H 1S 0.16735 0.17785 0.24467 0.21882 -0.18655 12 6 C 1S 0.49703 -0.28328 -0.30542 0.31428 0.00289 13 1PX 0.03453 0.21027 -0.20173 -0.13410 -0.30609 14 1PY -0.12553 0.11165 -0.20589 0.10036 0.19096 15 1PZ 0.05414 -0.04027 -0.06117 0.12331 0.10184 16 7 C 1S 0.42091 -0.44531 0.33496 -0.26854 0.04702 17 1PX 0.10896 0.00355 -0.08065 0.14997 -0.38439 18 1PY 0.11111 -0.10228 -0.16097 0.33036 0.20772 19 1PZ 0.00970 -0.00554 -0.01028 0.02650 0.02638 20 8 H 1S 0.18815 -0.14763 0.23533 -0.25152 -0.22869 21 9 H 1S 0.14736 -0.21058 0.20269 -0.22837 0.27245 22 10 H 1S 0.21335 -0.14655 -0.20693 0.27128 0.19676 6 7 8 9 10 O O O O O Eigenvalues -- -0.54955 -0.52027 -0.48460 -0.44318 -0.39535 1 1 C 1S 0.04712 -0.04911 -0.05796 -0.00559 0.05696 2 1PX 0.19072 0.04998 0.13675 0.42664 -0.22352 3 1PY -0.43605 0.21949 -0.20413 0.25096 0.07263 4 1PZ -0.01341 -0.09648 0.23691 0.12876 0.52457 5 2 H 1S -0.22130 0.12957 -0.15851 0.31666 -0.00468 6 3 C 1S -0.02121 -0.03683 -0.02004 -0.00803 -0.02085 7 1PX -0.16441 0.46452 0.09592 -0.31515 0.09446 8 1PY 0.47468 0.02967 0.33555 -0.16634 -0.05279 9 1PZ -0.05693 -0.04105 0.12408 0.10553 0.52635 10 4 H 1S -0.14274 0.31401 0.05069 -0.25553 0.08359 11 5 H 1S -0.26740 -0.18073 -0.22998 0.25259 -0.01748 12 6 C 1S 0.00712 0.07250 -0.05063 -0.14148 -0.09449 13 1PX -0.18973 -0.02687 -0.04759 -0.40337 0.24668 14 1PY -0.29858 -0.31025 0.16742 -0.14591 -0.32968 15 1PZ -0.10699 -0.18638 0.43033 0.18201 0.16551 16 7 C 1S -0.00371 0.05413 -0.00425 0.01386 0.03491 17 1PX 0.03215 0.50068 0.23250 0.22531 -0.08447 18 1PY 0.38198 0.06483 -0.33161 0.17867 0.17804 19 1PZ -0.06525 -0.10108 0.27603 0.12475 0.20411 20 8 H 1S -0.25367 0.12233 0.28468 0.00165 -0.16091 21 9 H 1S -0.02568 -0.33416 -0.18530 -0.18151 0.09789 22 10 H 1S -0.14600 -0.19551 0.29718 0.04782 -0.21632 11 12 13 14 15 O V V V V Eigenvalues -- -0.35013 0.00320 0.05282 0.14740 0.19036 1 1 C 1S 0.03355 -0.02677 -0.00441 -0.25024 -0.02548 2 1PX -0.08829 0.04260 -0.01057 0.61751 -0.05625 3 1PY 0.01026 -0.01940 0.04268 0.02640 0.24666 4 1PZ -0.34991 -0.32760 0.63550 0.03888 -0.05281 5 2 H 1S 0.01664 -0.01106 -0.01572 -0.06722 -0.21662 6 3 C 1S -0.01920 0.01961 0.01273 -0.00249 0.01723 7 1PX 0.05717 -0.02605 0.00179 0.09799 -0.02814 8 1PY -0.08541 0.06061 -0.01016 -0.02143 0.27631 9 1PZ -0.45608 0.43592 -0.53813 -0.00742 -0.00361 10 4 H 1S 0.03553 -0.01345 -0.00439 -0.17729 0.02136 11 5 H 1S -0.00222 0.00628 0.00601 0.08353 0.19539 12 6 C 1S -0.13568 0.14253 0.11100 0.25996 -0.14030 13 1PX 0.17487 -0.09097 -0.08702 0.61219 0.11956 14 1PY -0.27024 0.21350 0.17174 -0.02836 0.46616 15 1PZ 0.39265 -0.45439 -0.35600 -0.04849 0.21599 16 7 C 1S 0.02688 -0.00011 0.00471 -0.00570 0.11507 17 1PX -0.03362 0.00183 0.00193 0.10365 0.15817 18 1PY 0.12774 0.01163 0.01888 0.01309 0.49279 19 1PZ 0.58155 0.63141 0.32099 0.00197 -0.08723 20 8 H 1S -0.10174 0.05211 0.04365 -0.07881 0.26903 21 9 H 1S 0.04660 -0.02438 -0.02004 0.18577 0.06096 22 10 H 1S -0.05450 -0.10907 -0.14894 0.06016 -0.32681 16 17 18 19 20 V V V V V Eigenvalues -- 0.20846 0.21265 0.22332 0.22396 0.23114 1 1 C 1S 0.51632 0.14612 0.09916 -0.21176 0.08436 2 1PX 0.21464 0.05242 -0.03321 0.00719 -0.07410 3 1PY -0.30748 0.26182 -0.05638 -0.34374 0.02710 4 1PZ 0.01317 -0.00948 0.02311 0.01134 -0.02734 5 2 H 1S -0.21736 -0.35465 -0.02174 0.44387 -0.04652 6 3 C 1S -0.24586 -0.16912 -0.26645 -0.09446 0.13824 7 1PX 0.35585 0.19373 -0.08306 0.03253 0.28102 8 1PY -0.47720 0.30619 0.02918 -0.02416 0.03547 9 1PZ 0.04155 -0.01664 -0.00963 0.00567 0.01074 10 4 H 1S -0.16910 -0.05976 0.27708 0.03557 -0.34917 11 5 H 1S -0.04254 0.47906 0.14310 -0.00695 0.07616 12 6 C 1S -0.10515 0.12857 -0.23952 0.23841 0.25991 13 1PX -0.03651 -0.09343 -0.02955 -0.00845 -0.29363 14 1PY 0.14790 -0.32640 -0.10613 -0.06683 0.02966 15 1PZ 0.00580 -0.05128 -0.19596 0.12830 0.21149 16 7 C 1S 0.06066 -0.21086 -0.32239 -0.37059 -0.23666 17 1PX -0.02468 -0.34948 0.37843 -0.24861 0.27614 18 1PY 0.18116 -0.07540 0.11107 0.18601 -0.28685 19 1PZ -0.01135 0.01782 0.03967 -0.02466 -0.00785 20 8 H 1S 0.14085 0.19617 0.12036 0.51657 -0.16864 21 9 H 1S -0.08206 -0.17646 0.56290 0.03582 0.41037 22 10 H 1S -0.01849 0.10768 0.32937 -0.21810 -0.38176 21 22 V V Eigenvalues -- 0.23489 0.24686 1 1 C 1S 0.13605 -0.07092 2 1PX 0.24665 -0.04908 3 1PY 0.06519 -0.35854 4 1PZ -0.01856 0.01831 5 2 H 1S -0.21802 0.31456 6 3 C 1S -0.30156 -0.39766 7 1PX -0.38915 0.17859 8 1PY -0.14617 0.20818 9 1PZ 0.00824 -0.00737 10 4 H 1S 0.54660 0.11123 11 5 H 1S -0.05992 0.51979 12 6 C 1S 0.30851 -0.03168 13 1PX -0.08116 0.01915 14 1PY 0.04033 0.16300 15 1PZ 0.18641 0.02924 16 7 C 1S -0.03954 0.26952 17 1PX -0.03779 0.07319 18 1PY -0.18952 -0.10879 19 1PZ -0.01585 -0.00409 20 8 H 1S -0.09989 -0.33760 21 9 H 1S 0.00380 -0.10706 22 10 H 1S -0.33921 -0.06837 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12545 2 1PX 0.01946 0.98976 3 1PY 0.05856 0.04012 1.03659 4 1PZ 0.00648 -0.00899 -0.00247 0.96432 5 2 H 1S 0.58678 0.31344 0.72258 -0.03713 0.85805 6 3 C 1S 0.31926 0.24077 -0.41964 0.02734 -0.01506 7 1PX -0.26379 -0.04983 0.30149 -0.03814 0.00420 8 1PY 0.45711 0.32501 -0.43266 0.08994 -0.04110 9 1PZ -0.02413 -0.05976 0.09516 0.96984 0.00019 10 4 H 1S -0.01024 0.00869 0.00910 -0.00037 -0.01458 11 5 H 1S 0.00195 -0.01208 0.00968 -0.00272 0.08386 12 6 C 1S 0.21876 -0.45109 -0.02058 -0.04504 -0.01713 13 1PX 0.44847 -0.71468 -0.02985 -0.00299 -0.02133 14 1PY -0.03495 0.03806 0.07913 -0.03347 0.01355 15 1PZ -0.02079 0.04565 -0.00951 0.20377 -0.00789 16 7 C 1S -0.00207 0.01096 0.01097 -0.00003 0.03219 17 1PX -0.01860 0.03236 -0.00157 0.00059 0.02427 18 1PY 0.00870 0.01382 0.00858 0.00036 0.04020 19 1PZ 0.02643 -0.04700 0.01079 -0.00516 0.01279 20 8 H 1S -0.02268 0.03476 0.00242 -0.00463 0.00865 21 9 H 1S 0.04898 -0.08188 -0.00859 -0.00002 -0.01075 22 10 H 1S -0.01676 0.02078 0.00186 0.03994 -0.00472 6 7 8 9 10 6 3 C 1S 1.12400 7 1PX 0.03446 1.10899 8 1PY -0.06424 0.04229 1.06108 9 1PZ 0.00356 0.00381 -0.00671 1.03592 10 4 H 1S 0.56469 0.80443 -0.01886 0.02165 0.84929 11 5 H 1S 0.56555 -0.41130 -0.68703 0.03297 -0.01137 12 6 C 1S -0.00409 0.02325 0.00500 -0.00738 0.04984 13 1PX -0.01472 0.03518 -0.01775 0.00298 0.08162 14 1PY 0.00996 0.00671 0.00461 -0.02170 -0.00778 15 1PZ 0.00173 -0.01014 0.00831 -0.00075 -0.00907 16 7 C 1S -0.03148 0.02262 0.01722 0.00156 0.01143 17 1PX -0.02162 0.00992 0.01211 -0.00055 0.00579 18 1PY 0.01854 -0.01508 -0.04098 0.00407 -0.00740 19 1PZ -0.02364 0.02936 -0.04935 -0.20267 0.01505 20 8 H 1S 0.00240 -0.01910 -0.00192 -0.00611 -0.00348 21 9 H 1S 0.01069 -0.00566 -0.00797 0.00381 0.00534 22 10 H 1S 0.02787 -0.02001 0.03641 -0.03995 -0.00990 11 12 13 14 15 11 5 H 1S 0.84672 12 6 C 1S -0.02169 1.14914 13 1PX -0.03696 -0.02935 0.98180 14 1PY 0.00345 0.11265 -0.04787 1.06720 15 1PZ 0.00091 -0.06937 -0.00214 0.01542 0.95987 16 7 C 1S 0.00136 0.28797 -0.23576 -0.45337 -0.00151 17 1PX 0.01914 0.25845 -0.05978 -0.35396 0.01432 18 1PY -0.00261 0.40512 -0.31466 -0.45675 -0.00328 19 1PZ -0.00422 -0.23936 0.18660 -0.27524 0.87353 20 8 H 1S 0.06829 0.01036 0.00971 0.01657 0.01600 21 9 H 1S -0.00357 -0.00984 -0.00933 0.01460 -0.01921 22 10 H 1S 0.00735 0.57478 -0.28336 0.59466 0.43010 16 17 18 19 20 16 7 C 1S 1.13416 17 1PX -0.03163 1.10687 18 1PY -0.04986 -0.03403 1.08203 19 1PZ 0.03064 -0.00302 0.05487 0.97543 20 8 H 1S 0.55716 0.37570 -0.71438 -0.04302 0.84949 21 9 H 1S 0.56555 -0.80392 0.01471 0.02078 -0.01251 22 10 H 1S 0.00499 0.00372 -0.00286 0.11765 0.07601 21 22 21 9 H 1S 0.84977 22 10 H 1S -0.01274 0.84406 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12545 2 1PX 0.00000 0.98976 3 1PY 0.00000 0.00000 1.03659 4 1PZ 0.00000 0.00000 0.00000 0.96432 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85805 6 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 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 3 C 1S 1.12400 7 1PX 0.00000 1.10899 8 1PY 0.00000 0.00000 1.06108 9 1PZ 0.00000 0.00000 0.00000 1.03592 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.84929 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 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 5 H 1S 0.84672 12 6 C 1S 0.00000 1.14914 13 1PX 0.00000 0.00000 0.98180 14 1PY 0.00000 0.00000 0.00000 1.06720 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.95987 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 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 7 C 1S 1.13416 17 1PX 0.00000 1.10687 18 1PY 0.00000 0.00000 1.08203 19 1PZ 0.00000 0.00000 0.00000 0.97543 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.84949 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 0.84977 22 10 H 1S 0.00000 0.84406 Gross orbital populations: 1 1 1 C 1S 1.12545 2 1PX 0.98976 3 1PY 1.03659 4 1PZ 0.96432 5 2 H 1S 0.85805 6 3 C 1S 1.12400 7 1PX 1.10899 8 1PY 1.06108 9 1PZ 1.03592 10 4 H 1S 0.84929 11 5 H 1S 0.84672 12 6 C 1S 1.14914 13 1PX 0.98180 14 1PY 1.06720 15 1PZ 0.95987 16 7 C 1S 1.13416 17 1PX 1.10687 18 1PY 1.08203 19 1PZ 0.97543 20 8 H 1S 0.84949 21 9 H 1S 0.84977 22 10 H 1S 0.84406 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.116131 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.858049 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.329998 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.849290 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.846718 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.158006 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 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 C 0.000000 0.000000 0.000000 0.000000 4 H 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 C 4.298491 0.000000 0.000000 0.000000 8 H 0.000000 0.849488 0.000000 0.000000 9 H 0.000000 0.000000 0.849767 0.000000 10 H 0.000000 0.000000 0.000000 0.844061 Mulliken charges: 1 1 C -0.116131 2 H 0.141951 3 C -0.329998 4 H 0.150710 5 H 0.153282 6 C -0.158006 7 C -0.298491 8 H 0.150512 9 H 0.150233 10 H 0.155939 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.025819 3 C -0.026006 6 C -0.002067 7 C 0.002254 APT charges: 1 1 C -0.116131 2 H 0.141951 3 C -0.329998 4 H 0.150710 5 H 0.153282 6 C -0.158006 7 C -0.298491 8 H 0.150512 9 H 0.150233 10 H 0.155939 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.025819 3 C -0.026006 6 C -0.002067 7 C 0.002254 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0942 Y= -0.2938 Z= 0.7599 Tot= 0.8202 N-N= 7.097611608374D+01 E-N=-1.150632706598D+02 KE=-1.307123525663D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.039518 -1.020764 2 O -0.932934 -0.911627 3 O -0.804593 -0.795266 4 O -0.672946 -0.663845 5 O -0.616835 -0.583490 6 O -0.549552 -0.489258 7 O -0.520275 -0.485494 8 O -0.484602 -0.461476 9 O -0.443180 -0.420082 10 O -0.395350 -0.371468 11 O -0.350134 -0.332847 12 V 0.003196 -0.257006 13 V 0.052822 -0.224476 14 V 0.147398 -0.170741 15 V 0.190362 -0.159145 16 V 0.208458 -0.149689 17 V 0.212649 -0.189471 18 V 0.223323 -0.209431 19 V 0.223957 -0.207683 20 V 0.231140 -0.183929 21 V 0.234894 -0.189208 22 V 0.246859 -0.190184 Total kinetic energy from orbitals=-1.307123525663D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 28.247 0.790 35.267 -1.022 -3.131 6.682 Calling FoFJK, ICntrl= 100147 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 -0.013183191 -0.042001041 0.014044027 2 1 -0.003206456 0.013324644 0.000521617 3 6 0.045343308 0.003632791 0.000437577 4 1 -0.007068052 0.001903334 -0.000785935 5 1 -0.009118654 0.001256701 0.000559799 6 6 -0.061869239 0.028913427 -0.052007966 7 6 0.014582697 0.008809520 0.015101469 8 1 -0.008725240 -0.007097691 0.015694728 9 1 -0.004434256 -0.006779850 -0.005185457 10 1 0.047679082 -0.001961834 0.011620140 ------------------------------------------------------------------- Cartesian Forces: Max 0.061869239 RMS 0.022580462 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.028200510 RMS 0.013741939 Search for a saddle point. Step number 1 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00238 0.01612 0.01862 0.02817 0.04015 Eigenvalues --- 0.05186 0.05273 0.08241 0.08470 0.08519 Eigenvalues --- 0.09780 0.11185 0.11928 0.15845 0.20710 Eigenvalues --- 0.27353 0.27532 0.28091 0.28250 0.28636 Eigenvalues --- 0.30390 0.39509 0.69892 0.72709 Eigenvectors required to have negative eigenvalues: D7 D8 D5 D6 D2 1 0.52880 0.50604 0.49085 0.46809 0.03387 D1 A9 A8 D3 D11 1 0.03235 -0.02515 0.01623 -0.01552 0.01535 RFO step: Lambda0=5.884592153D-04 Lambda=-4.70068704D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.872 Iteration 1 RMS(Cart)= 0.08091119 RMS(Int)= 0.04342891 Iteration 2 RMS(Cart)= 0.04065302 RMS(Int)= 0.00569185 Iteration 3 RMS(Cart)= 0.00253112 RMS(Int)= 0.00522506 Iteration 4 RMS(Cart)= 0.00000758 RMS(Int)= 0.00522506 Iteration 5 RMS(Cart)= 0.00000017 RMS(Int)= 0.00522506 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00549 0.00000 0.02989 0.02989 2.05190 R2 2.56096 -0.02721 0.00000 -0.03221 -0.03221 2.52874 R3 2.91018 -0.02480 0.00000 -0.10725 -0.10725 2.80293 R4 2.02201 0.00407 0.00000 0.01375 0.01375 2.03576 R5 2.02201 0.00509 0.00000 0.01489 0.01489 2.03690 R6 2.56096 0.00287 0.00000 -0.02343 -0.02343 2.53753 R7 2.02201 0.01849 0.00000 0.03423 0.03423 2.05623 R8 2.02201 0.00720 0.00000 0.01519 0.01519 2.03720 R9 2.02201 0.00499 0.00000 0.01317 0.01317 2.03517 A1 2.29192 -0.02019 0.00000 -0.12264 -0.12266 2.16925 A2 1.89687 0.00520 0.00000 0.06292 0.06288 1.95976 A3 2.09440 0.01499 0.00000 0.05972 0.05969 2.15409 A4 2.09836 0.00304 0.00000 0.02887 0.02887 2.12722 A5 2.09241 0.00624 0.00000 0.03600 0.03600 2.12841 A6 2.09241 -0.00927 0.00000 -0.06487 -0.06487 2.02755 A7 2.09836 0.01465 0.00000 0.04743 0.03274 2.13110 A8 1.86985 -0.00005 0.00000 0.07955 0.06078 1.93063 A9 1.86985 0.02061 0.00000 0.16137 0.14604 2.01589 A10 2.09836 0.00735 0.00000 0.03293 0.03260 2.13096 A11 2.09241 0.00278 0.00000 0.03195 0.03163 2.12404 A12 2.09241 -0.01013 0.00000 -0.06488 -0.06521 2.02721 D1 0.00000 0.00062 0.00000 0.01703 0.01663 0.01663 D2 3.14159 0.00043 0.00000 0.01373 0.01332 -3.12827 D3 3.14159 0.00075 0.00000 0.00071 0.00112 -3.14047 D4 0.00000 0.00056 0.00000 -0.00259 -0.00218 -0.00218 D5 3.14159 -0.01934 0.00000 0.03111 0.03054 -3.11106 D6 -1.00458 0.01966 0.00000 0.35781 0.35748 -0.64710 D7 0.00000 -0.01944 0.00000 0.04405 0.04438 0.04438 D8 2.13702 0.01956 0.00000 0.37075 0.37132 2.50834 D9 0.00000 0.00078 0.00000 -0.00946 -0.00456 -0.00456 D10 3.14159 0.00995 0.00000 0.03997 0.04486 -3.09673 D11 -2.13702 -0.02820 0.00000 -0.29648 -0.30136 -2.43838 D12 1.00458 -0.01904 0.00000 -0.24705 -0.25195 0.75263 Item Value Threshold Converged? Maximum Force 0.028201 0.000450 NO RMS Force 0.013742 0.000300 NO Maximum Displacement 0.363450 0.001800 NO RMS Displacement 0.113940 0.001200 NO Predicted change in Energy=-3.100371D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.215970 0.618855 0.276960 2 1 0 -2.394685 1.327464 0.228350 3 6 0 -4.506340 0.964575 0.354912 4 1 0 -4.819970 1.995177 0.359648 5 1 0 -5.291523 0.228449 0.413527 6 6 0 -2.746366 -0.788048 0.266434 7 6 0 -3.599107 -1.825164 0.285002 8 1 0 -4.667957 -1.687452 0.312657 9 1 0 -3.250743 -2.843689 0.318298 10 1 0 -1.886682 -0.900112 -0.391116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085817 0.000000 3 C 1.338153 2.146344 0.000000 4 H 2.115163 2.518945 1.077277 0.000000 5 H 2.116362 3.103835 1.077882 1.829369 0.000000 6 C 1.483244 2.144883 2.485362 3.472011 2.744581 7 C 2.473881 3.375338 2.934383 4.011369 2.664229 8 H 2.725544 3.776849 2.657282 3.686064 2.017346 9 H 3.462966 4.259043 4.010080 5.087122 3.689429 10 H 2.126169 2.367256 3.300943 4.189334 3.676145 6 7 8 9 10 6 C 0.000000 7 C 1.342804 0.000000 8 H 2.122163 1.078040 0.000000 9 H 2.117250 1.076968 1.829047 0.000000 10 H 1.088112 2.060402 2.975012 2.478190 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 0.741277 0.594548 -0.033754 2 1 0 1.164865 1.593701 -0.069304 3 6 0 1.465087 -0.529639 0.020627 4 1 0 2.541876 -0.512280 0.048044 5 1 0 1.004638 -1.503978 0.042532 6 6 0 -0.741404 0.610515 -0.071381 7 6 0 -1.469170 -0.515881 -0.002753 8 1 0 -1.012321 -1.488904 0.079004 9 1 0 -2.543826 -0.500350 -0.071553 10 1 0 -1.129972 1.454552 0.494840 --------------------------------------------------------------------- Rotational constants (GHZ): 19.9593724 6.0945915 4.6978586 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 70.9822186743 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: "\\icnas1.cc.ic.ac.uk\dz1814\Desktop\Transition States\Exercise 1\POP\butadieneMOs.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999954 0.008842 0.000383 -0.003714 Ang= 1.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.679007614516E-01 A.U. after 13 cycles NFock= 12 Conv=0.86D-08 -V/T= 1.0052 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 0.000643087 -0.009314520 0.010880802 2 1 -0.001414753 0.005576225 -0.000099116 3 6 0.010978579 0.002601535 -0.000475942 4 1 -0.003186998 0.000292232 -0.000151121 5 1 -0.003744240 0.001694214 0.000397081 6 6 -0.027704442 0.008013496 -0.047967349 7 6 0.006447271 0.000284644 0.012077317 8 1 -0.002396502 -0.003557084 0.010512105 9 1 -0.002333640 -0.002619414 -0.005787934 10 1 0.022711638 -0.002971329 0.020614157 ------------------------------------------------------------------- Cartesian Forces: Max 0.047967349 RMS 0.012698996 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019477061 RMS 0.006829742 Search for a saddle point. Step number 2 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.00238 0.01643 0.01859 0.02812 0.03810 Eigenvalues --- 0.05117 0.05272 0.08172 0.08471 0.08513 Eigenvalues --- 0.09874 0.11182 0.11929 0.15735 0.20605 Eigenvalues --- 0.27354 0.27531 0.28082 0.28250 0.28628 Eigenvalues --- 0.30370 0.39342 0.69892 0.72713 Eigenvectors required to have negative eigenvalues: D7 D8 D5 D6 D2 1 -0.51997 -0.51543 -0.48149 -0.47694 -0.03057 D1 D9 A9 A8 D11 1 -0.02750 -0.02749 0.02445 -0.02057 -0.01572 RFO step: Lambda0=7.590911125D-11 Lambda=-2.21553325D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06609676 RMS(Int)= 0.03346620 Iteration 2 RMS(Cart)= 0.02852939 RMS(Int)= 0.00539125 Iteration 3 RMS(Cart)= 0.00103302 RMS(Int)= 0.00532198 Iteration 4 RMS(Cart)= 0.00000244 RMS(Int)= 0.00532198 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00532198 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05190 0.00257 0.00000 0.01370 0.01370 2.06560 R2 2.52874 -0.00273 0.00000 -0.00532 -0.00532 2.52343 R3 2.80293 -0.00016 0.00000 -0.02443 -0.02443 2.77849 R4 2.03576 0.00121 0.00000 0.00510 0.00510 2.04086 R5 2.03690 0.00159 0.00000 0.00423 0.00423 2.04113 R6 2.53753 0.00369 0.00000 -0.01999 -0.01999 2.51754 R7 2.05623 0.00579 0.00000 0.00148 0.00148 2.05772 R8 2.03720 0.00219 0.00000 0.00477 0.00477 2.04197 R9 2.03517 0.00154 0.00000 0.00478 0.00478 2.03995 A1 2.16925 -0.00872 0.00000 -0.05518 -0.05520 2.11405 A2 1.95976 0.00184 0.00000 0.03368 0.03366 1.99342 A3 2.15409 0.00689 0.00000 0.02164 0.02162 2.17571 A4 2.12722 0.00142 0.00000 0.01666 0.01666 2.14388 A5 2.12841 0.00317 0.00000 0.02528 0.02528 2.15370 A6 2.02755 -0.00458 0.00000 -0.04195 -0.04195 1.98560 A7 2.13110 0.00812 0.00000 0.02961 0.01277 2.14387 A8 1.93063 -0.00043 0.00000 0.06189 0.04372 1.97435 A9 2.01589 0.00656 0.00000 0.11156 0.09505 2.11094 A10 2.13096 0.00308 0.00000 0.01781 0.01778 2.14874 A11 2.12404 0.00152 0.00000 0.02545 0.02543 2.14947 A12 2.02721 -0.00474 0.00000 -0.04391 -0.04394 1.98326 D1 0.01663 0.00016 0.00000 -0.00515 -0.00501 0.01161 D2 -3.12827 0.00002 0.00000 -0.00758 -0.00744 -3.13571 D3 -3.14047 0.00043 0.00000 0.00653 0.00640 -3.13407 D4 -0.00218 0.00030 0.00000 0.00410 0.00397 0.00178 D5 -3.11106 -0.01097 0.00000 -0.15604 -0.15501 3.01712 D6 -0.64710 0.01152 0.00000 0.17825 0.17752 -0.46958 D7 0.04438 -0.01112 0.00000 -0.16575 -0.16501 -0.12063 D8 2.50834 0.01137 0.00000 0.16854 0.16752 2.67586 D9 -0.00456 0.00162 0.00000 -0.03396 -0.03060 -0.03516 D10 -3.09673 0.00540 0.00000 -0.01639 -0.01303 -3.10977 D11 -2.43838 -0.01948 0.00000 -0.36378 -0.36714 -2.80552 D12 0.75263 -0.01569 0.00000 -0.34621 -0.34957 0.40306 Item Value Threshold Converged? Maximum Force 0.019477 0.000450 NO RMS Force 0.006830 0.000300 NO Maximum Displacement 0.328143 0.001800 NO RMS Displacement 0.089305 0.001200 NO Predicted change in Energy=-1.561263D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.226953 0.599890 0.256499 2 1 0 -2.419383 1.336498 0.262104 3 6 0 -4.505689 0.976923 0.332751 4 1 0 -4.808495 2.011862 0.392400 5 1 0 -5.331622 0.280873 0.335496 6 6 0 -2.770469 -0.794753 0.164747 7 6 0 -3.595403 -1.834111 0.283270 8 1 0 -4.651537 -1.729361 0.486303 9 1 0 -3.261720 -2.860037 0.245240 10 1 0 -1.808072 -0.897726 -0.334138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093066 0.000000 3 C 1.335340 2.118244 0.000000 4 H 2.124479 2.486152 1.079976 0.000000 5 H 2.130174 3.098527 1.080120 1.809205 0.000000 6 C 1.470314 2.162168 2.485568 3.475983 2.783097 7 C 2.461876 3.381751 2.955162 4.034230 2.736849 8 H 2.740011 3.798983 2.714558 3.745691 2.127510 9 H 3.460120 4.280272 4.034524 5.113665 3.762706 10 H 2.145910 2.391853 3.352042 4.242181 3.775302 6 7 8 9 10 6 C 0.000000 7 C 1.332227 0.000000 8 H 2.124925 1.080562 0.000000 9 H 2.124430 1.079497 1.807797 0.000000 10 H 1.088898 2.110110 3.074091 2.509868 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 0.726993 0.585215 -0.048166 2 1 0 1.180376 1.573793 -0.157487 3 6 0 1.480198 -0.514342 0.034236 4 1 0 2.559551 -0.488057 0.008658 5 1 0 1.071313 -1.508741 0.137400 6 6 0 -0.742739 0.596863 -0.008460 7 6 0 -1.474485 -0.516361 -0.018904 8 1 0 -1.044116 -1.505040 -0.088971 9 1 0 -2.553978 -0.513323 -0.018667 10 1 0 -1.152947 1.533123 0.366833 --------------------------------------------------------------------- Rotational constants (GHZ): 20.2766728 6.0343236 4.6701922 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 70.9168352657 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: "\\icnas1.cc.ic.ac.uk\dz1814\Desktop\Transition States\Exercise 1\POP\butadieneMOs.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.002585 -0.000042 -0.002256 Ang= 0.39 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.521122615256E-01 A.U. after 13 cycles NFock= 12 Conv=0.47D-08 -V/T= 1.0040 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 0.001561364 0.001782048 0.005546875 2 1 -0.000194416 0.000859407 -0.000078022 3 6 0.001560563 0.001610360 -0.000136997 4 1 -0.000614829 -0.000063171 -0.000008252 5 1 -0.000961561 0.000485188 0.000005110 6 6 -0.010432354 0.007307426 -0.026869747 7 6 0.001016874 -0.007202490 0.008937067 8 1 -0.000195652 -0.001345205 0.004402638 9 1 -0.000887971 -0.000714376 -0.003841313 10 1 0.009147981 -0.002719188 0.012042641 ------------------------------------------------------------------- Cartesian Forces: Max 0.026869747 RMS 0.006668684 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009272102 RMS 0.003688811 Search for a saddle point. Step number 3 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.00238 0.01784 0.01891 0.02793 0.03337 Eigenvalues --- 0.05070 0.05270 0.07841 0.08474 0.08498 Eigenvalues --- 0.09868 0.11180 0.11927 0.15561 0.20401 Eigenvalues --- 0.27352 0.27531 0.28077 0.28249 0.28620 Eigenvalues --- 0.30333 0.39006 0.69866 0.72592 Eigenvectors required to have negative eigenvalues: D8 D7 D6 D5 D9 1 0.51921 0.51740 0.47911 0.47730 0.03246 D2 D1 A9 D11 A8 1 0.03012 0.02707 -0.02489 0.02128 0.02047 RFO step: Lambda0=9.786302539D-06 Lambda=-7.60622722D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04876437 RMS(Int)= 0.01864636 Iteration 2 RMS(Cart)= 0.01621237 RMS(Int)= 0.00270209 Iteration 3 RMS(Cart)= 0.00037002 RMS(Int)= 0.00268730 Iteration 4 RMS(Cart)= 0.00000032 RMS(Int)= 0.00268730 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06560 0.00044 0.00000 0.00275 0.00275 2.06835 R2 2.52343 0.00058 0.00000 0.00006 0.00006 2.52349 R3 2.77849 0.00435 0.00000 -0.00352 -0.00352 2.77497 R4 2.04086 0.00011 0.00000 0.00096 0.00096 2.04182 R5 2.04113 0.00042 0.00000 0.00047 0.00047 2.04160 R6 2.51754 0.00811 0.00000 0.00499 0.00499 2.52253 R7 2.05772 0.00282 0.00000 0.00710 0.00710 2.06482 R8 2.04197 0.00089 0.00000 -0.00096 -0.00096 2.04101 R9 2.03995 0.00054 0.00000 0.00157 0.00157 2.04152 A1 2.11405 -0.00241 0.00000 -0.00447 -0.00448 2.10957 A2 1.99342 -0.00084 0.00000 0.00260 0.00259 1.99601 A3 2.17571 0.00326 0.00000 0.00190 0.00188 2.17759 A4 2.14388 0.00015 0.00000 0.00365 0.00365 2.14753 A5 2.15370 0.00093 0.00000 0.00748 0.00748 2.16117 A6 1.98560 -0.00109 0.00000 -0.01113 -0.01113 1.97447 A7 2.14387 0.00700 0.00000 0.03480 0.02626 2.17013 A8 1.97435 -0.00125 0.00000 0.04163 0.03322 2.00757 A9 2.11094 -0.00228 0.00000 -0.00233 -0.01110 2.09984 A10 2.14874 0.00137 0.00000 0.01032 0.01021 2.15895 A11 2.14947 -0.00011 0.00000 -0.00025 -0.00036 2.14910 A12 1.98326 -0.00126 0.00000 -0.00857 -0.00868 1.97458 D1 0.01161 -0.00008 0.00000 -0.00968 -0.00967 0.00195 D2 -3.13571 -0.00016 0.00000 -0.01041 -0.01040 3.13707 D3 -3.13407 0.00013 0.00000 0.00056 0.00055 -3.13352 D4 0.00178 0.00005 0.00000 -0.00018 -0.00018 0.00160 D5 3.01712 -0.00502 0.00000 -0.07244 -0.07414 2.94298 D6 -0.46958 0.00502 0.00000 0.15516 0.15689 -0.31269 D7 -0.12063 -0.00521 0.00000 -0.08203 -0.08375 -0.20438 D8 2.67586 0.00483 0.00000 0.14557 0.14728 2.82313 D9 -0.03516 0.00192 0.00000 -0.01317 -0.01440 -0.04956 D10 -3.10977 0.00221 0.00000 -0.04207 -0.04330 3.13012 D11 -2.80552 -0.00927 0.00000 -0.26710 -0.26587 -3.07139 D12 0.40306 -0.00899 0.00000 -0.29600 -0.29477 0.10828 Item Value Threshold Converged? Maximum Force 0.009272 0.000450 NO RMS Force 0.003689 0.000300 NO Maximum Displacement 0.179888 0.001800 NO RMS Displacement 0.060311 0.001200 NO Predicted change in Energy=-4.694541D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.238438 0.605658 0.237752 2 1 0 -2.423487 1.336102 0.254724 3 6 0 -4.512026 0.997933 0.323291 4 1 0 -4.804709 2.034376 0.410318 5 1 0 -5.352660 0.319498 0.307193 6 6 0 -2.798830 -0.789496 0.108774 7 6 0 -3.592603 -1.848343 0.283805 8 1 0 -4.628441 -1.778064 0.581496 9 1 0 -3.250738 -2.867241 0.173889 10 1 0 -1.777412 -0.920368 -0.256570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094523 0.000000 3 C 1.335374 2.116850 0.000000 4 H 2.127020 2.486365 1.080486 0.000000 5 H 2.134629 3.101014 1.080370 1.803245 0.000000 6 C 1.468450 2.163412 2.485148 3.476884 2.791287 7 C 2.479854 3.392399 2.991352 4.069486 2.792469 8 H 2.780719 3.829703 2.790409 3.820349 2.235956 9 H 3.473508 4.284737 4.068506 5.147482 3.819836 10 H 2.169726 2.402186 3.390315 4.282497 3.825898 6 7 8 9 10 6 C 0.000000 7 C 1.334867 0.000000 8 H 2.132652 1.080055 0.000000 9 H 2.127319 1.080326 1.802918 0.000000 10 H 1.092657 2.109043 3.092953 2.479172 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 0.731799 0.580840 -0.049647 2 1 0 1.179210 1.570735 -0.183483 3 6 0 1.496371 -0.510501 0.037693 4 1 0 2.575107 -0.479949 -0.015639 5 1 0 1.106319 -1.508762 0.173822 6 6 0 -0.734614 0.584290 0.027598 7 6 0 -1.494230 -0.511890 -0.029338 8 1 0 -1.101061 -1.506112 -0.182502 9 1 0 -2.572070 -0.487666 0.039790 10 1 0 -1.183457 1.555319 0.250179 --------------------------------------------------------------------- Rotational constants (GHZ): 20.5369968 5.9169874 4.6126169 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 70.7671052368 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: "\\icnas1.cc.ic.ac.uk\dz1814\Desktop\Transition States\Exercise 1\POP\butadieneMOs.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000489 -0.000177 0.000618 Ang= 0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.473190456711E-01 A.U. after 12 cycles NFock= 11 Conv=0.89D-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 0.001142058 0.000323708 0.002143735 2 1 -0.000416620 0.000120114 0.000100541 3 6 0.000642069 0.001045860 -0.000196101 4 1 0.000036129 -0.000044316 0.000025322 5 1 -0.000148408 -0.000080668 -0.000029927 6 6 -0.004045962 -0.000046045 -0.009456866 7 6 0.001253994 -0.001831145 0.004002495 8 1 -0.000358334 -0.000208489 0.000600460 9 1 -0.000222327 -0.000018218 -0.000961045 10 1 0.002117400 0.000739199 0.003771386 ------------------------------------------------------------------- Cartesian Forces: Max 0.009456866 RMS 0.002275151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002690155 RMS 0.001191994 Search for a saddle point. Step number 4 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.00217 0.01821 0.02129 0.02734 0.02929 Eigenvalues --- 0.05039 0.05269 0.07309 0.08474 0.08498 Eigenvalues --- 0.09781 0.11179 0.11926 0.15473 0.20306 Eigenvalues --- 0.27350 0.27531 0.28075 0.28249 0.28616 Eigenvalues --- 0.30321 0.38799 0.69844 0.72533 Eigenvectors required to have negative eigenvalues: D8 D7 D6 D5 D9 1 -0.51980 -0.51670 -0.47758 -0.47448 -0.04839 D11 D10 D2 D12 D1 1 -0.04291 -0.03658 -0.03126 -0.03110 -0.02837 RFO step: Lambda0=7.478256702D-05 Lambda=-9.38212090D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04728464 RMS(Int)= 0.00203982 Iteration 2 RMS(Cart)= 0.00191595 RMS(Int)= 0.00055253 Iteration 3 RMS(Cart)= 0.00000142 RMS(Int)= 0.00055253 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00055253 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06835 -0.00023 0.00000 -0.00040 -0.00040 2.06795 R2 2.52349 -0.00025 0.00000 -0.00001 -0.00001 2.52348 R3 2.77497 0.00110 0.00000 0.00084 0.00084 2.77580 R4 2.04182 -0.00005 0.00000 -0.00025 -0.00025 2.04157 R5 2.04160 0.00017 0.00000 0.00068 0.00068 2.04228 R6 2.52253 0.00171 0.00000 -0.00025 -0.00025 2.52228 R7 2.06482 0.00063 0.00000 0.00030 0.00030 2.06512 R8 2.04101 0.00050 0.00000 0.00047 0.00047 2.04147 R9 2.04152 0.00004 0.00000 0.00045 0.00045 2.04197 A1 2.10957 -0.00115 0.00000 -0.00624 -0.00624 2.10333 A2 1.99601 -0.00038 0.00000 0.00135 0.00135 1.99736 A3 2.17759 0.00153 0.00000 0.00490 0.00490 2.18249 A4 2.14753 -0.00005 0.00000 0.00054 0.00054 2.14807 A5 2.16117 0.00005 0.00000 -0.00103 -0.00103 2.16014 A6 1.97447 0.00000 0.00000 0.00049 0.00049 1.97496 A7 2.17013 0.00269 0.00000 0.00896 0.00720 2.17733 A8 2.00757 -0.00223 0.00000 -0.00975 -0.01151 1.99605 A9 2.09984 -0.00012 0.00000 0.01171 0.00995 2.10979 A10 2.15895 0.00031 0.00000 0.00344 0.00334 2.16229 A11 2.14910 -0.00015 0.00000 -0.00242 -0.00252 2.14658 A12 1.97458 -0.00014 0.00000 -0.00020 -0.00030 1.97428 D1 0.00195 -0.00007 0.00000 -0.00210 -0.00210 -0.00015 D2 3.13707 -0.00007 0.00000 -0.00135 -0.00135 3.13572 D3 -3.13352 0.00001 0.00000 -0.00524 -0.00524 -3.13876 D4 0.00160 0.00001 0.00000 -0.00449 -0.00448 -0.00288 D5 2.94298 -0.00185 0.00000 0.03692 0.03724 2.98021 D6 -0.31269 0.00158 0.00000 0.14745 0.14713 -0.16556 D7 -0.20438 -0.00193 0.00000 0.03986 0.04018 -0.16421 D8 2.82313 0.00150 0.00000 0.15038 0.15007 2.97320 D9 -0.04956 0.00133 0.00000 0.04032 0.04062 -0.00894 D10 3.13012 0.00090 0.00000 0.01211 0.01241 -3.14066 D11 -3.07139 -0.00215 0.00000 -0.07440 -0.07470 3.13710 D12 0.10828 -0.00259 0.00000 -0.10260 -0.10291 0.00538 Item Value Threshold Converged? Maximum Force 0.002690 0.000450 NO RMS Force 0.001192 0.000300 NO Maximum Displacement 0.166061 0.001800 NO RMS Displacement 0.047279 0.001200 NO Predicted change in Energy=-4.519145D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.243772 0.604608 0.212031 2 1 0 -2.430834 1.336788 0.188359 3 6 0 -4.511901 1.003384 0.338652 4 1 0 -4.797830 2.041829 0.422555 5 1 0 -5.354653 0.327242 0.362717 6 6 0 -2.806939 -0.792634 0.091467 7 6 0 -3.595592 -1.854482 0.270399 8 1 0 -4.641808 -1.790552 0.531924 9 1 0 -3.243448 -2.871614 0.175263 10 1 0 -1.752564 -0.914513 -0.168694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094310 0.000000 3 C 1.335368 2.112956 0.000000 4 H 2.127210 2.480847 1.080353 0.000000 5 H 2.134352 3.098112 1.080731 1.803729 0.000000 6 C 1.468892 2.164551 2.488710 3.479576 2.796167 7 C 2.484816 3.398175 3.001945 4.080412 2.804057 8 H 2.791707 3.845347 2.803624 3.837114 2.240944 9 H 3.476417 4.286159 4.080598 5.159378 3.837318 10 H 2.162494 2.378212 3.398480 4.285228 3.846998 6 7 8 9 10 6 C 0.000000 7 C 1.334733 0.000000 8 H 2.134617 1.080301 0.000000 9 H 2.125964 1.080562 1.803140 0.000000 10 H 1.092815 2.114970 3.099361 2.484207 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 0.732367 0.579849 -0.032765 2 1 0 1.181890 1.572560 -0.132608 3 6 0 1.501695 -0.510125 0.024654 4 1 0 2.580376 -0.473616 -0.023066 5 1 0 1.114585 -1.513829 0.128112 6 6 0 -0.735121 0.580875 0.031422 7 6 0 -1.499858 -0.511662 -0.023822 8 1 0 -1.111424 -1.514088 -0.130176 9 1 0 -2.578774 -0.477722 0.025209 10 1 0 -1.181150 1.573070 0.135596 --------------------------------------------------------------------- Rotational constants (GHZ): 20.6216143 5.8894874 4.5902490 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 70.7327774251 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: "\\icnas1.cc.ic.ac.uk\dz1814\Desktop\Transition States\Exercise 1\POP\butadieneMOs.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000202 -0.000081 0.000187 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.468807108843E-01 A.U. after 13 cycles NFock= 12 Conv=0.21D-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 -0.000023757 0.000201646 0.000468975 2 1 0.000024289 -0.000022203 0.000048996 3 6 0.000174122 0.000285601 -0.000339145 4 1 0.000026448 -0.000022692 0.000048784 5 1 -0.000060250 0.000043891 0.000027893 6 6 -0.001123556 0.001264644 -0.000682250 7 6 0.000733367 -0.001358944 0.000572953 8 1 -0.000207284 0.000059433 -0.000050469 9 1 -0.000091931 -0.000036482 -0.000108018 10 1 0.000548552 -0.000414893 0.000012281 ------------------------------------------------------------------- Cartesian Forces: Max 0.001358944 RMS 0.000485976 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001384564 RMS 0.000408803 Search for a saddle point. Step number 5 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.00100 0.01820 0.02066 0.02728 0.02894 Eigenvalues --- 0.05039 0.05269 0.07017 0.08473 0.08498 Eigenvalues --- 0.09755 0.11179 0.11928 0.15446 0.20267 Eigenvalues --- 0.27349 0.27531 0.28075 0.28249 0.28615 Eigenvalues --- 0.30319 0.38729 0.69836 0.72519 Eigenvectors required to have negative eigenvalues: D7 D8 D5 D6 A9 1 0.51621 0.51347 0.48062 0.47788 -0.04593 D11 D9 D2 D12 A8 1 0.04567 0.04293 0.02950 0.02713 0.02516 RFO step: Lambda0=4.572796199D-05 Lambda=-2.71920852D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05681356 RMS(Int)= 0.00145426 Iteration 2 RMS(Cart)= 0.00216232 RMS(Int)= 0.00001266 Iteration 3 RMS(Cart)= 0.00000179 RMS(Int)= 0.00001263 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001263 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06795 0.00000 0.00000 0.00032 0.00032 2.06827 R2 2.52348 -0.00007 0.00000 0.00025 0.00025 2.52373 R3 2.77580 0.00044 0.00000 -0.00106 -0.00106 2.77475 R4 2.04157 -0.00003 0.00000 -0.00009 -0.00009 2.04148 R5 2.04228 0.00002 0.00000 -0.00007 -0.00007 2.04222 R6 2.52228 0.00086 0.00000 0.00353 0.00353 2.52581 R7 2.06512 0.00057 0.00000 0.00585 0.00585 2.07097 R8 2.04147 0.00019 0.00000 0.00063 0.00063 2.04211 R9 2.04197 0.00001 0.00000 -0.00042 -0.00042 2.04154 A1 2.10333 -0.00032 0.00000 -0.00160 -0.00161 2.10172 A2 1.99736 -0.00037 0.00000 -0.00147 -0.00147 1.99589 A3 2.18249 0.00069 0.00000 0.00308 0.00308 2.18557 A4 2.14807 -0.00007 0.00000 -0.00010 -0.00010 2.14797 A5 2.16014 0.00011 0.00000 0.00011 0.00010 2.16024 A6 1.97496 -0.00004 0.00000 0.00001 0.00001 1.97497 A7 2.17733 0.00138 0.00000 0.01067 0.01066 2.18799 A8 1.99605 -0.00033 0.00000 0.00773 0.00773 2.00378 A9 2.10979 -0.00105 0.00000 -0.01837 -0.01838 2.09141 A10 2.16229 -0.00011 0.00000 -0.00126 -0.00127 2.16102 A11 2.14658 0.00013 0.00000 0.00040 0.00039 2.14696 A12 1.97428 -0.00002 0.00000 0.00093 0.00092 1.97521 D1 -0.00015 -0.00009 0.00000 0.00102 0.00102 0.00086 D2 3.13572 -0.00003 0.00000 0.00436 0.00436 3.14009 D3 -3.13876 0.00000 0.00000 -0.00336 -0.00336 3.14106 D4 -0.00288 0.00006 0.00000 -0.00002 -0.00002 -0.00290 D5 2.98021 -0.00024 0.00000 0.09880 0.09878 3.07899 D6 -0.16556 0.00002 0.00000 0.10538 0.10540 -0.06016 D7 -0.16421 -0.00033 0.00000 0.10295 0.10292 -0.06128 D8 2.97320 -0.00007 0.00000 0.10952 0.10955 3.08275 D9 -0.00894 0.00023 0.00000 0.00968 0.00966 0.00072 D10 -3.14066 0.00003 0.00000 0.00072 0.00069 -3.13996 D11 3.13710 -0.00006 0.00000 0.00264 0.00266 3.13976 D12 0.00538 -0.00025 0.00000 -0.00633 -0.00630 -0.00092 Item Value Threshold Converged? Maximum Force 0.001385 0.000450 NO RMS Force 0.000409 0.000300 NO Maximum Displacement 0.161016 0.001800 NO RMS Displacement 0.056969 0.001200 NO Predicted change in Energy= 1.020821D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.248321 0.607905 0.192628 2 1 0 -2.440343 1.341367 0.108414 3 6 0 -4.511156 1.009143 0.359427 4 1 0 -4.796277 2.049500 0.417887 5 1 0 -5.349669 0.333083 0.447394 6 6 0 -2.808177 -0.790322 0.107573 7 6 0 -3.597084 -1.859716 0.250830 8 1 0 -4.658268 -1.802321 0.446718 9 1 0 -3.231752 -2.874083 0.182111 10 1 0 -1.738295 -0.924499 -0.088310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094480 0.000000 3 C 1.335502 2.112261 0.000000 4 H 2.127230 2.479446 1.080303 0.000000 5 H 2.134502 3.097696 1.080694 1.803663 0.000000 6 C 1.468333 2.163192 2.490310 3.480435 2.799411 7 C 2.492825 3.406650 3.012917 4.092425 2.813993 8 H 2.803873 3.862177 2.816663 3.854401 2.244546 9 H 3.482043 4.289729 4.092402 5.171556 3.852513 10 H 2.169647 2.380278 3.410015 4.295598 3.861414 6 7 8 9 10 6 C 0.000000 7 C 1.336600 0.000000 8 H 2.135884 1.080637 0.000000 9 H 2.127682 1.080338 1.803784 0.000000 10 H 1.095911 2.108256 3.095653 2.470712 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 0.735163 0.579609 -0.011471 2 1 0 1.185669 1.576326 -0.050024 3 6 0 1.506203 -0.510643 0.008828 4 1 0 2.585561 -0.469738 -0.010333 5 1 0 1.119750 -1.519118 0.047989 6 6 0 -0.732978 0.579173 0.012280 7 6 0 -1.506660 -0.510530 -0.009258 8 1 0 -1.122811 -1.520014 -0.046378 9 1 0 -2.585961 -0.466516 0.008110 10 1 0 -1.192573 1.573402 0.048366 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7028387 5.8579075 4.5671862 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 70.6872860740 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: "\\icnas1.cc.ic.ac.uk\dz1814\Desktop\Transition States\Exercise 1\POP\butadieneMOs.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000028 -0.000017 0.000326 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.469201606292E-01 A.U. after 12 cycles NFock= 11 Conv=0.71D-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 0.000172215 -0.000465180 0.000246011 2 1 0.000024202 -0.000019411 -0.000049869 3 6 0.000249214 -0.000127303 -0.000211751 4 1 0.000029028 0.000000982 0.000005576 5 1 -0.000045456 0.000013658 0.000017341 6 6 -0.000373071 -0.001972888 -0.000014510 7 6 0.000466547 0.001425809 -0.000069280 8 1 0.000026654 0.000007016 0.000022339 9 1 -0.000023409 0.000060973 0.000001290 10 1 -0.000525925 0.001076344 0.000052851 ------------------------------------------------------------------- Cartesian Forces: Max 0.001972888 RMS 0.000521763 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001477345 RMS 0.000406208 Search for a saddle point. Step number 6 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.00112 0.01819 0.02065 0.02732 0.02877 Eigenvalues --- 0.05039 0.05269 0.07083 0.08473 0.08498 Eigenvalues --- 0.09757 0.11180 0.11928 0.15450 0.20262 Eigenvalues --- 0.27349 0.27531 0.28076 0.28249 0.28617 Eigenvalues --- 0.30322 0.38734 0.69842 0.72562 Eigenvectors required to have negative eigenvalues: D8 D7 D6 D5 D9 1 0.51029 0.50277 0.49229 0.48477 0.05052 D11 A8 D10 D12 A9 1 0.04258 -0.03988 0.03329 0.02535 0.02348 RFO step: Lambda0=2.123244336D-06 Lambda=-3.79394316D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01269231 RMS(Int)= 0.00009013 Iteration 2 RMS(Cart)= 0.00010447 RMS(Int)= 0.00000488 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000488 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06827 0.00001 0.00000 0.00014 0.00014 2.06841 R2 2.52373 -0.00028 0.00000 -0.00052 -0.00052 2.52322 R3 2.77475 -0.00070 0.00000 0.00113 0.00113 2.77587 R4 2.04148 -0.00001 0.00000 0.00009 0.00009 2.04157 R5 2.04222 0.00003 0.00000 0.00012 0.00012 2.04234 R6 2.52581 -0.00148 0.00000 -0.00348 -0.00348 2.52233 R7 2.07097 -0.00065 0.00000 -0.00281 -0.00281 2.06816 R8 2.04211 -0.00002 0.00000 0.00033 0.00033 2.04244 R9 2.04154 -0.00007 0.00000 0.00006 0.00006 2.04160 A1 2.10172 0.00001 0.00000 -0.00018 -0.00018 2.10154 A2 1.99589 -0.00007 0.00000 -0.00110 -0.00110 1.99479 A3 2.18557 0.00006 0.00000 0.00128 0.00128 2.18685 A4 2.14797 -0.00006 0.00000 -0.00042 -0.00042 2.14754 A5 2.16024 0.00007 0.00000 0.00056 0.00056 2.16081 A6 1.97497 -0.00001 0.00000 -0.00014 -0.00014 1.97483 A7 2.18799 -0.00020 0.00000 -0.00029 -0.00029 2.18770 A8 2.00378 -0.00094 0.00000 -0.01584 -0.01584 1.98794 A9 2.09141 0.00114 0.00000 0.01612 0.01612 2.10753 A10 2.16102 -0.00001 0.00000 -0.00007 -0.00007 2.16095 A11 2.14696 0.00001 0.00000 0.00075 0.00075 2.14772 A12 1.97521 0.00001 0.00000 -0.00068 -0.00068 1.97452 D1 0.00086 -0.00006 0.00000 -0.00208 -0.00208 -0.00122 D2 3.14009 -0.00004 0.00000 -0.00072 -0.00072 3.13937 D3 3.14106 0.00004 0.00000 0.00124 0.00124 -3.14088 D4 -0.00290 0.00006 0.00000 0.00260 0.00260 -0.00030 D5 3.07899 -0.00001 0.00000 0.02158 0.02159 3.10058 D6 -0.06016 -0.00001 0.00000 0.02388 0.02387 -0.03629 D7 -0.06128 -0.00010 0.00000 0.01844 0.01845 -0.04283 D8 3.08275 -0.00010 0.00000 0.02074 0.02073 3.10348 D9 0.00072 -0.00002 0.00000 0.00387 0.00388 0.00460 D10 -3.13996 0.00000 0.00000 0.00353 0.00354 -3.13642 D11 3.13976 -0.00002 0.00000 0.00142 0.00141 3.14117 D12 -0.00092 0.00000 0.00000 0.00108 0.00107 0.00015 Item Value Threshold Converged? Maximum Force 0.001477 0.000450 NO RMS Force 0.000406 0.000300 NO Maximum Displacement 0.034687 0.001800 NO RMS Displacement 0.012699 0.001200 NO Predicted change in Energy=-1.793931D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.248825 0.605254 0.189894 2 1 0 -2.441541 1.337843 0.091643 3 6 0 -4.509841 1.008348 0.363644 4 1 0 -4.793575 2.049443 0.416303 5 1 0 -5.348206 0.333846 0.464794 6 6 0 -2.808270 -0.793797 0.110376 7 6 0 -3.598239 -1.861033 0.246522 8 1 0 -4.662045 -1.802629 0.428363 9 1 0 -3.233162 -2.876026 0.185641 10 1 0 -1.735639 -0.911193 -0.072509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094554 0.000000 3 C 1.335229 2.111970 0.000000 4 H 2.126781 2.478678 1.080350 0.000000 5 H 2.134626 3.097734 1.080759 1.803675 0.000000 6 C 1.468930 2.163037 2.491429 3.481241 2.801511 7 C 2.491559 3.405106 3.012986 4.092613 2.815585 8 H 2.802134 3.860904 2.815839 3.854336 2.244252 9 H 3.481317 4.288612 4.092671 5.171880 3.854168 10 H 2.158286 2.362923 3.401627 4.284306 3.858685 6 7 8 9 10 6 C 0.000000 7 C 1.334759 0.000000 8 H 2.134324 1.080814 0.000000 9 H 2.126470 1.080370 1.803552 0.000000 10 H 1.094425 2.115007 3.099900 2.483905 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 0.734347 0.578719 -0.008085 2 1 0 1.184317 1.576211 -0.032280 3 6 0 1.506173 -0.510745 0.005736 4 1 0 2.585610 -0.468192 -0.006976 5 1 0 1.121028 -1.520219 0.031518 6 6 0 -0.734484 0.578596 0.008880 7 6 0 -1.506790 -0.509935 -0.006118 8 1 0 -1.122419 -1.519841 -0.028620 9 1 0 -2.586261 -0.466755 0.002617 10 1 0 -1.177750 1.578986 0.031258 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7161265 5.8597730 4.5682751 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 70.6984112852 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: "\\icnas1.cc.ic.ac.uk\dz1814\Desktop\Transition States\Exercise 1\POP\butadieneMOs.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000008 -0.000012 0.000162 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.469175828354E-01 A.U. after 11 cycles NFock= 10 Conv=0.77D-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 -0.000293961 -0.000194147 -0.000121451 2 1 -0.000013942 0.000019507 0.000061086 3 6 -0.000024488 -0.000020731 -0.000038343 4 1 -0.000010282 0.000002506 0.000012845 5 1 0.000006159 0.000015748 0.000003486 6 6 0.000364572 0.001287943 0.000213391 7 6 -0.000079475 -0.000354052 -0.000026183 8 1 0.000039775 0.000013222 0.000056301 9 1 0.000001100 -0.000014366 -0.000079752 10 1 0.000010542 -0.000755630 -0.000081380 ------------------------------------------------------------------- Cartesian Forces: Max 0.001287943 RMS 0.000300280 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000877266 RMS 0.000207217 Search for a saddle point. Step number 7 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.00872 0.01820 0.02068 0.02730 0.02926 Eigenvalues --- 0.05057 0.05275 0.08473 0.08480 0.08873 Eigenvalues --- 0.09979 0.11183 0.11929 0.15457 0.20317 Eigenvalues --- 0.27351 0.27531 0.28078 0.28249 0.28622 Eigenvalues --- 0.30351 0.38738 0.69853 0.72601 Eigenvectors required to have negative eigenvalues: D7 D8 D5 D6 A9 1 -0.50159 -0.49964 -0.49243 -0.49048 0.08521 A8 D11 D9 D2 A3 1 -0.07738 -0.02428 -0.02178 -0.01697 -0.01413 RFO step: Lambda0=2.878908188D-07 Lambda=-1.44748426D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00330941 RMS(Int)= 0.00001171 Iteration 2 RMS(Cart)= 0.00001120 RMS(Int)= 0.00000203 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000203 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06841 0.00000 0.00000 0.00011 0.00011 2.06852 R2 2.52322 0.00002 0.00000 0.00013 0.00013 2.52335 R3 2.77587 -0.00007 0.00000 -0.00147 -0.00147 2.77441 R4 2.04157 0.00001 0.00000 0.00001 0.00001 2.04158 R5 2.04234 -0.00001 0.00000 -0.00006 -0.00006 2.04228 R6 2.52233 0.00030 0.00000 0.00112 0.00112 2.52345 R7 2.06816 0.00010 0.00000 0.00065 0.00065 2.06881 R8 2.04244 -0.00003 0.00000 -0.00016 -0.00016 2.04228 R9 2.04160 0.00002 0.00000 -0.00001 -0.00001 2.04159 A1 2.10154 -0.00001 0.00000 -0.00056 -0.00056 2.10098 A2 1.99479 0.00005 0.00000 0.00050 0.00050 1.99529 A3 2.18685 -0.00004 0.00000 0.00006 0.00006 2.18691 A4 2.14754 0.00001 0.00000 -0.00006 -0.00006 2.14749 A5 2.16081 0.00000 0.00000 0.00016 0.00016 2.16097 A6 1.97483 -0.00001 0.00000 -0.00010 -0.00010 1.97473 A7 2.18770 -0.00021 0.00000 -0.00032 -0.00032 2.18738 A8 1.98794 0.00088 0.00000 0.00799 0.00799 1.99593 A9 2.10753 -0.00067 0.00000 -0.00766 -0.00766 2.09987 A10 2.16095 -0.00001 0.00000 0.00016 0.00016 2.16111 A11 2.14772 0.00000 0.00000 -0.00029 -0.00029 2.14743 A12 1.97452 0.00002 0.00000 0.00013 0.00013 1.97465 D1 -0.00122 0.00000 0.00000 -0.00007 -0.00007 -0.00129 D2 3.13937 0.00001 0.00000 0.00008 0.00008 3.13945 D3 -3.14088 -0.00002 0.00000 -0.00044 -0.00044 -3.14132 D4 -0.00030 -0.00001 0.00000 -0.00029 -0.00029 -0.00059 D5 3.10058 0.00000 0.00000 -0.00273 -0.00272 3.09786 D6 -0.03629 -0.00009 0.00000 -0.00468 -0.00468 -0.04097 D7 -0.04283 0.00002 0.00000 -0.00238 -0.00237 -0.04521 D8 3.10348 -0.00007 0.00000 -0.00433 -0.00434 3.09915 D9 0.00460 -0.00010 0.00000 -0.00295 -0.00294 0.00166 D10 -3.13642 -0.00012 0.00000 -0.00298 -0.00297 -3.13939 D11 3.14117 0.00000 0.00000 -0.00083 -0.00083 3.14034 D12 0.00015 -0.00002 0.00000 -0.00086 -0.00086 -0.00072 Item Value Threshold Converged? Maximum Force 0.000877 0.000450 NO RMS Force 0.000207 0.000300 YES Maximum Displacement 0.012060 0.001800 NO RMS Displacement 0.003308 0.001200 NO Predicted change in Energy=-7.091553D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.248843 0.605932 0.190540 2 1 0 -2.442025 1.339418 0.094502 3 6 0 -4.510347 1.008397 0.362723 4 1 0 -4.794474 2.049351 0.416186 5 1 0 -5.348706 0.333629 0.461813 6 6 0 -2.807754 -0.792109 0.110582 7 6 0 -3.597677 -1.860044 0.247325 8 1 0 -4.660837 -1.802120 0.432558 9 1 0 -3.232536 -2.874823 0.183413 10 1 0 -1.736144 -0.917575 -0.074971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094614 0.000000 3 C 1.335297 2.111746 0.000000 4 H 2.126816 2.478205 1.080357 0.000000 5 H 2.134751 3.097632 1.080729 1.803595 0.000000 6 C 1.468152 2.162735 2.490827 3.480566 2.801265 7 C 2.491174 3.405208 3.012348 4.091968 2.815015 8 H 2.801967 3.860916 2.815410 3.853823 2.243980 9 H 3.480801 4.288664 4.091986 5.171201 3.853550 10 H 2.163291 2.370866 3.405458 4.289203 3.860602 6 7 8 9 10 6 C 0.000000 7 C 1.335351 0.000000 8 H 2.134879 1.080729 0.000000 9 H 2.126839 1.080365 1.803554 0.000000 10 H 1.094769 2.111262 3.097391 2.477251 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 0.734167 0.579007 -0.008655 2 1 0 1.184635 1.576288 -0.034899 3 6 0 1.506116 -0.510436 0.006415 4 1 0 2.585543 -0.467775 -0.007279 5 1 0 1.121228 -1.519925 0.034142 6 6 0 -0.733879 0.578892 0.009007 7 6 0 -1.506203 -0.510343 -0.006601 8 1 0 -1.121753 -1.520039 -0.032823 9 1 0 -2.585642 -0.467245 0.005381 10 1 0 -1.185216 1.575971 0.034479 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7154160 5.8612700 4.5692461 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 70.6989709498 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: "\\icnas1.cc.ic.ac.uk\dz1814\Desktop\Transition States\Exercise 1\POP\butadieneMOs.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000004 0.000005 -0.000187 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.469109682324E-01 A.U. after 10 cycles NFock= 9 Conv=0.97D-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 -0.000015642 0.000070751 -0.000032624 2 1 0.000019618 -0.000003723 0.000043689 3 6 -0.000015270 -0.000032346 -0.000032608 4 1 -0.000003343 -0.000000217 -0.000005493 5 1 0.000002674 0.000001417 0.000001120 6 6 0.000105638 -0.000250293 0.000062969 7 6 -0.000052945 0.000089196 -0.000001731 8 1 0.000013480 0.000009752 0.000029730 9 1 -0.000006056 0.000004670 -0.000019759 10 1 -0.000048154 0.000110793 -0.000045293 ------------------------------------------------------------------- Cartesian Forces: Max 0.000250293 RMS 0.000062664 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000163626 RMS 0.000044172 Search for a saddle point. Step number 8 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00759 0.01802 0.01998 0.02622 0.02853 Eigenvalues --- 0.05057 0.05274 0.08472 0.08495 0.09614 Eigenvalues --- 0.10988 0.11289 0.11928 0.15406 0.20329 Eigenvalues --- 0.27351 0.27532 0.28081 0.28250 0.28632 Eigenvalues --- 0.30365 0.38753 0.69866 0.72650 Eigenvectors required to have negative eigenvalues: D7 D5 D8 D6 D11 1 0.50070 0.49943 0.49026 0.48900 0.07791 D9 D12 D10 A9 A8 1 0.06680 0.06408 0.05297 -0.03463 0.02658 RFO step: Lambda0=1.206116408D-06 Lambda=-4.19506698D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00349816 RMS(Int)= 0.00000557 Iteration 2 RMS(Cart)= 0.00000851 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06852 0.00001 0.00000 -0.00001 -0.00001 2.06851 R2 2.52335 0.00000 0.00000 -0.00001 -0.00001 2.52333 R3 2.77441 0.00004 0.00000 0.00044 0.00044 2.77484 R4 2.04158 0.00000 0.00000 0.00001 0.00001 2.04159 R5 2.04228 0.00000 0.00000 0.00001 0.00001 2.04229 R6 2.52345 -0.00006 0.00000 -0.00002 -0.00002 2.52342 R7 2.06881 -0.00005 0.00000 -0.00016 -0.00016 2.06865 R8 2.04228 -0.00001 0.00000 0.00002 0.00002 2.04230 R9 2.04159 -0.00001 0.00000 -0.00001 -0.00001 2.04159 A1 2.10098 0.00004 0.00000 0.00014 0.00014 2.10112 A2 1.99529 0.00001 0.00000 -0.00016 -0.00016 1.99513 A3 2.18691 -0.00005 0.00000 0.00002 0.00002 2.18693 A4 2.14749 0.00000 0.00000 -0.00001 -0.00001 2.14748 A5 2.16097 0.00000 0.00000 0.00006 0.00006 2.16103 A6 1.97473 0.00000 0.00000 -0.00005 -0.00005 1.97468 A7 2.18738 -0.00011 0.00000 -0.00022 -0.00022 2.18716 A8 1.99593 -0.00005 0.00000 -0.00047 -0.00047 1.99547 A9 2.09987 0.00016 0.00000 0.00069 0.00069 2.10056 A10 2.16111 -0.00001 0.00000 -0.00008 -0.00008 2.16102 A11 2.14743 0.00001 0.00000 0.00007 0.00007 2.14750 A12 1.97465 0.00001 0.00000 0.00001 0.00001 1.97466 D1 -0.00129 0.00000 0.00000 0.00019 0.00019 -0.00110 D2 3.13945 0.00000 0.00000 0.00041 0.00041 3.13986 D3 -3.14132 0.00001 0.00000 0.00019 0.00019 -3.14113 D4 -0.00059 0.00000 0.00000 0.00042 0.00042 -0.00017 D5 3.09786 -0.00002 0.00000 0.00690 0.00690 3.10476 D6 -0.04097 -0.00006 0.00000 0.00575 0.00575 -0.03522 D7 -0.04521 -0.00003 0.00000 0.00690 0.00690 -0.03831 D8 3.09915 -0.00006 0.00000 0.00574 0.00574 3.10489 D9 0.00166 -0.00004 0.00000 -0.00034 -0.00034 0.00131 D10 -3.13939 -0.00003 0.00000 -0.00014 -0.00015 -3.13954 D11 3.14034 -0.00001 0.00000 0.00087 0.00087 3.14121 D12 -0.00072 0.00000 0.00000 0.00107 0.00107 0.00035 Item Value Threshold Converged? Maximum Force 0.000164 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.010327 0.001800 NO RMS Displacement 0.003498 0.001200 NO Predicted change in Energy= 3.933589D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.248945 0.605959 0.189593 2 1 0 -2.442609 1.339444 0.089658 3 6 0 -4.510180 1.008289 0.363998 4 1 0 -4.794652 2.049256 0.415433 5 1 0 -5.347974 0.333442 0.467278 6 6 0 -2.807337 -0.792291 0.111958 7 6 0 -3.597927 -1.860060 0.245998 8 1 0 -4.661768 -1.801838 0.427240 9 1 0 -3.232752 -2.874934 0.183882 10 1 0 -1.735199 -0.917211 -0.070368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094606 0.000000 3 C 1.335291 2.111818 0.000000 4 H 2.126810 2.478319 1.080362 0.000000 5 H 2.134783 3.097706 1.080733 1.803572 0.000000 6 C 1.468383 2.162826 2.491042 3.480791 2.801493 7 C 2.491229 3.405294 3.012235 4.091896 2.814797 8 H 2.801791 3.860865 2.814924 3.853404 2.243190 9 H 3.480936 4.288844 4.091906 5.171151 3.853330 10 H 2.163112 2.370344 3.405400 4.289077 3.860744 6 7 8 9 10 6 C 0.000000 7 C 1.335339 0.000000 8 H 2.134830 1.080739 0.000000 9 H 2.126865 1.080361 1.803564 0.000000 10 H 1.094682 2.111589 3.097577 2.477900 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 0.734229 0.579053 -0.007428 2 1 0 1.184665 1.576440 -0.029562 3 6 0 1.506078 -0.510482 0.005473 4 1 0 2.585537 -0.467837 -0.005929 5 1 0 1.121132 -1.520065 0.028803 6 6 0 -0.734077 0.579009 0.007547 7 6 0 -1.506138 -0.510432 -0.005550 8 1 0 -1.121346 -1.520105 -0.027732 9 1 0 -2.585603 -0.467603 0.004425 10 1 0 -1.184937 1.576286 0.029740 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7117841 5.8614936 4.5690285 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 70.6983490222 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: "\\icnas1.cc.ic.ac.uk\dz1814\Desktop\Transition States\Exercise 1\POP\butadieneMOs.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000008 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.469117823959E-01 A.U. after 10 cycles NFock= 9 Conv=0.49D-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 0.000011749 -0.000054661 -0.000044205 2 1 0.000007889 -0.000000832 0.000042288 3 6 0.000000095 -0.000031695 -0.000018287 4 1 -0.000001157 -0.000000803 -0.000002827 5 1 0.000007728 -0.000000361 -0.000004610 6 6 0.000003446 -0.000064087 0.000013776 7 6 -0.000016215 0.000089144 0.000023456 8 1 0.000015933 0.000006041 0.000031191 9 1 -0.000004266 0.000005299 -0.000031376 10 1 -0.000025202 0.000051955 -0.000009405 ------------------------------------------------------------------- Cartesian Forces: Max 0.000089144 RMS 0.000030081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000093505 RMS 0.000036704 Search for a saddle point. Step number 9 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00109 0.01744 0.01883 0.02602 0.02854 Eigenvalues --- 0.05056 0.05274 0.08472 0.08495 0.09600 Eigenvalues --- 0.11098 0.11445 0.11938 0.15363 0.20342 Eigenvalues --- 0.27352 0.27532 0.28083 0.28250 0.28635 Eigenvalues --- 0.30384 0.38771 0.69871 0.72731 Eigenvectors required to have negative eigenvalues: D7 D5 D8 D6 D2 1 0.51665 0.49968 0.49919 0.48222 0.02381 D10 R3 D1 D11 A1 1 -0.01887 -0.01497 0.01338 0.01239 -0.00735 RFO step: Lambda0=4.062308912D-06 Lambda=-2.19152759D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01612710 RMS(Int)= 0.00011500 Iteration 2 RMS(Cart)= 0.00018317 RMS(Int)= 0.00000012 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06851 0.00000 0.00000 0.00009 0.00009 2.06860 R2 2.52333 -0.00002 0.00000 0.00007 0.00007 2.52340 R3 2.77484 -0.00009 0.00000 -0.00103 -0.00103 2.77382 R4 2.04159 0.00000 0.00000 0.00000 0.00000 2.04159 R5 2.04229 -0.00001 0.00000 -0.00003 -0.00003 2.04226 R6 2.52342 -0.00008 0.00000 -0.00016 -0.00016 2.52326 R7 2.06865 -0.00003 0.00000 -0.00007 -0.00007 2.06858 R8 2.04230 -0.00001 0.00000 -0.00004 -0.00004 2.04226 R9 2.04159 0.00000 0.00000 0.00000 0.00000 2.04159 A1 2.10112 0.00003 0.00000 -0.00038 -0.00038 2.10074 A2 1.99513 0.00003 0.00000 0.00025 0.00025 1.99538 A3 2.18693 -0.00006 0.00000 0.00013 0.00013 2.18707 A4 2.14748 0.00001 0.00000 -0.00006 -0.00006 2.14742 A5 2.16103 -0.00001 0.00000 0.00006 0.00006 2.16108 A6 1.97468 0.00000 0.00000 0.00000 0.00000 1.97468 A7 2.18716 -0.00008 0.00000 -0.00007 -0.00007 2.18709 A8 1.99547 -0.00001 0.00000 -0.00030 -0.00030 1.99516 A9 2.10056 0.00009 0.00000 0.00038 0.00038 2.10093 A10 2.16102 -0.00001 0.00000 0.00002 0.00002 2.16104 A11 2.14750 0.00000 0.00000 -0.00007 -0.00007 2.14743 A12 1.97466 0.00001 0.00000 0.00005 0.00005 1.97471 D1 -0.00110 0.00001 0.00000 0.00109 0.00109 -0.00001 D2 3.13986 0.00000 0.00000 0.00160 0.00160 3.14146 D3 -3.14113 0.00000 0.00000 -0.00020 -0.00020 -3.14133 D4 -0.00017 -0.00001 0.00000 0.00031 0.00031 0.00014 D5 3.10476 -0.00003 0.00000 0.03034 0.03034 3.13510 D6 -0.03522 -0.00004 0.00000 0.02918 0.02918 -0.00604 D7 -0.03831 -0.00003 0.00000 0.03156 0.03156 -0.00675 D8 3.10489 -0.00003 0.00000 0.03040 0.03040 3.13529 D9 0.00131 -0.00003 0.00000 -0.00165 -0.00165 -0.00034 D10 -3.13954 -0.00003 0.00000 -0.00242 -0.00242 3.14123 D11 3.14121 -0.00002 0.00000 -0.00043 -0.00043 3.14078 D12 0.00035 -0.00002 0.00000 -0.00120 -0.00120 -0.00084 Item Value Threshold Converged? Maximum Force 0.000094 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.046445 0.001800 NO RMS Displacement 0.016125 0.001200 NO Predicted change in Energy= 1.929118D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.249563 0.605588 0.184249 2 1 0 -2.445928 1.339508 0.066777 3 6 0 -4.509253 1.007889 0.369812 4 1 0 -4.794827 2.048939 0.412757 5 1 0 -5.344457 0.332993 0.491856 6 6 0 -2.806449 -0.792178 0.117491 7 6 0 -3.598990 -1.859766 0.240112 8 1 0 -4.665600 -1.801413 0.404092 9 1 0 -3.232843 -2.874667 0.184487 10 1 0 -1.731434 -0.916836 -0.046962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094654 0.000000 3 C 1.335327 2.111660 0.000000 4 H 2.126809 2.477966 1.080362 0.000000 5 H 2.134833 3.097617 1.080715 1.803558 0.000000 6 C 1.467840 2.162552 2.490672 3.480340 2.801364 7 C 2.490621 3.405136 3.011452 4.091186 2.813933 8 H 2.801276 3.860843 2.813858 3.852529 2.241481 9 H 3.480296 4.288632 4.091187 5.170474 3.852593 10 H 2.162395 2.369499 3.405077 4.288536 3.860872 6 7 8 9 10 6 C 0.000000 7 C 1.335254 0.000000 8 H 2.134745 1.080718 0.000000 9 H 2.126749 1.080362 1.803578 0.000000 10 H 1.094643 2.111704 3.097621 2.478084 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 0.733891 0.579124 -0.001311 2 1 0 1.184797 1.576588 -0.005228 3 6 0 1.505735 -0.510532 0.000994 4 1 0 2.585245 -0.467683 -0.000835 5 1 0 1.120774 -1.520351 0.004971 6 6 0 -0.733947 0.579087 0.001308 7 6 0 -1.505716 -0.510532 -0.000987 8 1 0 -1.120683 -1.520324 -0.005379 9 1 0 -2.585228 -0.467729 0.001415 10 1 0 -1.184680 1.576618 0.005027 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7104028 5.8647094 4.5704747 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 70.7033457726 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: "\\icnas1.cc.ic.ac.uk\dz1814\Desktop\Transition States\Exercise 1\POP\butadieneMOs.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000012 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.469143113308E-01 A.U. after 11 cycles NFock= 10 Conv=0.51D-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 -0.000113914 0.000343022 0.000023648 2 1 0.000009440 -0.000000755 0.000001463 3 6 -0.000008333 -0.000003909 -0.000003412 4 1 -0.000003567 -0.000000617 0.000003543 5 1 0.000002485 -0.000005619 -0.000004444 6 6 0.000168452 -0.000241368 -0.000004023 7 6 -0.000056516 -0.000070522 0.000000120 8 1 -0.000005636 0.000000701 -0.000006849 9 1 -0.000003443 -0.000005610 0.000015207 10 1 0.000011030 -0.000015323 -0.000025252 ------------------------------------------------------------------- Cartesian Forces: Max 0.000343022 RMS 0.000087109 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000351594 RMS 0.000064778 Search for a saddle point. Step number 10 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00097 0.01757 0.01903 0.02601 0.02849 Eigenvalues --- 0.05056 0.05274 0.08472 0.08495 0.09599 Eigenvalues --- 0.11097 0.11429 0.11938 0.15342 0.20339 Eigenvalues --- 0.27352 0.27532 0.28082 0.28250 0.28633 Eigenvalues --- 0.30389 0.38680 0.69871 0.72695 Eigenvectors required to have negative eigenvalues: D7 D5 D8 D6 D2 1 -0.51802 -0.50164 -0.49731 -0.48094 -0.02047 D11 D10 D12 D1 D3 1 -0.02028 0.01106 -0.01081 -0.00968 0.00761 RFO step: Lambda0=8.699960323D-08 Lambda=-5.56015219D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00263204 RMS(Int)= 0.00000325 Iteration 2 RMS(Cart)= 0.00000465 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06860 0.00001 0.00000 -0.00013 -0.00013 2.06847 R2 2.52340 0.00001 0.00000 -0.00009 -0.00009 2.52331 R3 2.77382 0.00035 0.00000 0.00144 0.00144 2.77526 R4 2.04159 0.00000 0.00000 0.00000 0.00000 2.04159 R5 2.04226 0.00000 0.00000 0.00004 0.00004 2.04229 R6 2.52326 0.00010 0.00000 0.00008 0.00008 2.52334 R7 2.06858 0.00002 0.00000 -0.00017 -0.00017 2.06840 R8 2.04226 0.00000 0.00000 0.00003 0.00003 2.04229 R9 2.04159 0.00000 0.00000 -0.00001 -0.00001 2.04158 A1 2.10074 0.00002 0.00000 0.00058 0.00058 2.10131 A2 1.99538 0.00001 0.00000 -0.00026 -0.00026 1.99513 A3 2.18707 -0.00003 0.00000 -0.00032 -0.00032 2.18675 A4 2.14742 0.00001 0.00000 0.00010 0.00010 2.14752 A5 2.16108 -0.00001 0.00000 -0.00006 -0.00006 2.16102 A6 1.97468 0.00000 0.00000 -0.00004 -0.00004 1.97465 A7 2.18709 -0.00003 0.00000 -0.00051 -0.00051 2.18657 A8 1.99516 0.00003 0.00000 0.00017 0.00017 1.99534 A9 2.10093 0.00000 0.00000 0.00034 0.00034 2.10127 A10 2.16104 -0.00001 0.00000 -0.00006 -0.00006 2.16098 A11 2.14743 0.00001 0.00000 0.00011 0.00011 2.14754 A12 1.97471 0.00000 0.00000 -0.00005 -0.00005 1.97466 D1 -0.00001 0.00000 0.00000 -0.00015 -0.00015 -0.00015 D2 3.14146 0.00000 0.00000 -0.00002 -0.00002 3.14144 D3 -3.14133 0.00000 0.00000 -0.00026 -0.00026 -3.14159 D4 0.00014 0.00000 0.00000 -0.00014 -0.00014 0.00000 D5 3.13510 0.00000 0.00000 0.00489 0.00489 3.13999 D6 -0.00604 -0.00001 0.00000 0.00442 0.00442 -0.00162 D7 -0.00675 0.00000 0.00000 0.00500 0.00500 -0.00175 D8 3.13529 -0.00001 0.00000 0.00453 0.00453 3.13982 D9 -0.00034 0.00000 0.00000 0.00026 0.00026 -0.00007 D10 3.14123 0.00001 0.00000 0.00041 0.00041 -3.14155 D11 3.14078 0.00001 0.00000 0.00076 0.00076 3.14154 D12 -0.00084 0.00002 0.00000 0.00090 0.00090 0.00006 Item Value Threshold Converged? Maximum Force 0.000352 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.007881 0.001800 NO RMS Displacement 0.002632 0.001200 NO Predicted change in Energy=-2.345056D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.249605 0.606050 0.183427 2 1 0 -2.446324 1.339792 0.063100 3 6 0 -4.509149 1.007810 0.370792 4 1 0 -4.795411 2.048713 0.412713 5 1 0 -5.343638 0.332501 0.495581 6 6 0 -2.805885 -0.792399 0.118293 7 6 0 -3.599178 -1.859684 0.239142 8 1 0 -4.666263 -1.800814 0.399922 9 1 0 -3.233307 -2.874778 0.185302 10 1 0 -1.730583 -0.917136 -0.043599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094585 0.000000 3 C 1.335277 2.111903 0.000000 4 H 2.126820 2.478510 1.080363 0.000000 5 H 2.134770 3.097758 1.080734 1.803553 0.000000 6 C 1.468602 2.163000 2.491107 3.480922 2.801417 7 C 2.491014 3.405395 3.011295 4.091047 2.813286 8 H 2.801211 3.860698 2.813166 3.851714 2.240317 9 H 3.480867 4.289158 4.091047 5.170362 3.851806 10 H 2.163115 2.370105 3.405519 4.289249 3.860890 6 7 8 9 10 6 C 0.000000 7 C 1.335297 0.000000 8 H 2.134766 1.080734 0.000000 9 H 2.126848 1.080359 1.803558 0.000000 10 H 1.094551 2.111868 3.097711 2.478494 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 0.734270 0.579288 -0.000356 2 1 0 1.184951 1.576786 -0.001312 3 6 0 1.505674 -0.510621 0.000262 4 1 0 2.585206 -0.468279 -0.000273 5 1 0 1.120262 -1.520295 0.001345 6 6 0 -0.734332 0.579328 0.000326 7 6 0 -1.505621 -0.510685 -0.000244 8 1 0 -1.120054 -1.520300 -0.001349 9 1 0 -2.585156 -0.468494 0.000256 10 1 0 -1.185152 1.576725 0.001405 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7015589 5.8643029 4.5697835 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 70.7001868712 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: "\\icnas1.cc.ic.ac.uk\dz1814\Desktop\Transition States\Exercise 1\POP\butadieneMOs.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000012 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.469142356575E-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 0.000072179 -0.000169889 -0.000016220 2 1 -0.000005597 0.000000773 0.000006260 3 6 0.000000369 -0.000004661 0.000002060 4 1 0.000001810 -0.000000259 -0.000001975 5 1 0.000005116 0.000000314 -0.000000083 6 6 -0.000096626 0.000150143 0.000007201 7 6 0.000010605 0.000013077 0.000006706 8 1 0.000003440 0.000000420 -0.000001608 9 1 0.000001881 0.000001325 -0.000002401 10 1 0.000006823 0.000008757 0.000000060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000169889 RMS 0.000047214 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000188186 RMS 0.000033377 Search for a saddle point. Step number 11 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00453 0.01765 0.01918 0.02602 0.02844 Eigenvalues --- 0.05058 0.05274 0.08475 0.08497 0.09693 Eigenvalues --- 0.11096 0.11422 0.11939 0.15358 0.20613 Eigenvalues --- 0.27354 0.27532 0.28085 0.28251 0.28632 Eigenvalues --- 0.30481 0.38857 0.69871 0.72715 Eigenvectors required to have negative eigenvalues: D7 D8 D5 D6 R3 1 -0.51780 -0.50368 -0.49269 -0.47857 0.05944 D2 D11 A1 D1 A2 1 -0.02587 -0.02536 0.01891 -0.01880 -0.01450 RFO step: Lambda0=1.571532940D-08 Lambda=-1.37762579D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00052460 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06847 0.00000 0.00000 0.00004 0.00004 2.06850 R2 2.52331 -0.00001 0.00000 0.00004 0.00004 2.52335 R3 2.77526 -0.00019 0.00000 -0.00058 -0.00058 2.77467 R4 2.04159 0.00000 0.00000 -0.00001 -0.00001 2.04158 R5 2.04229 0.00000 0.00000 -0.00002 -0.00002 2.04227 R6 2.52334 -0.00002 0.00000 0.00000 0.00000 2.52335 R7 2.06840 0.00001 0.00000 0.00009 0.00009 2.06850 R8 2.04229 0.00000 0.00000 -0.00002 -0.00002 2.04227 R9 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 A1 2.10131 0.00000 0.00000 -0.00019 -0.00019 2.10112 A2 1.99513 0.00001 0.00000 0.00015 0.00015 1.99528 A3 2.18675 -0.00001 0.00000 0.00004 0.00004 2.18679 A4 2.14752 0.00000 0.00000 -0.00002 -0.00002 2.14750 A5 2.16102 0.00000 0.00000 -0.00002 -0.00002 2.16100 A6 1.97465 0.00000 0.00000 0.00004 0.00004 1.97468 A7 2.18657 0.00001 0.00000 0.00019 0.00019 2.18676 A8 1.99534 -0.00002 0.00000 -0.00007 -0.00007 1.99527 A9 2.10127 0.00000 0.00000 -0.00012 -0.00012 2.10115 A10 2.16098 0.00000 0.00000 0.00001 0.00001 2.16099 A11 2.14754 0.00000 0.00000 -0.00004 -0.00004 2.14750 A12 1.97466 0.00000 0.00000 0.00003 0.00003 1.97469 D1 -0.00015 0.00000 0.00000 0.00011 0.00011 -0.00005 D2 3.14144 0.00000 0.00000 0.00005 0.00005 3.14148 D3 -3.14159 0.00000 0.00000 0.00005 0.00005 -3.14154 D4 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D5 3.13999 0.00000 0.00000 -0.00104 -0.00104 3.13895 D6 -0.00162 0.00000 0.00000 -0.00093 -0.00093 -0.00255 D7 -0.00175 0.00000 0.00000 -0.00098 -0.00098 -0.00273 D8 3.13982 0.00000 0.00000 -0.00088 -0.00088 3.13895 D9 -0.00007 0.00000 0.00000 0.00005 0.00005 -0.00002 D10 -3.14155 0.00000 0.00000 -0.00001 -0.00001 -3.14156 D11 3.14154 0.00000 0.00000 -0.00006 -0.00006 3.14148 D12 0.00006 0.00000 0.00000 -0.00012 -0.00012 -0.00005 Item Value Threshold Converged? Maximum Force 0.000188 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.001448 0.001800 YES RMS Displacement 0.000525 0.001200 YES Predicted change in Energy=-6.102359D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0946 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3353 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4686 -DE/DX = -0.0002 ! ! R4 R(3,4) 1.0804 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0807 -DE/DX = 0.0 ! ! R6 R(6,7) 1.3353 -DE/DX = 0.0 ! ! R7 R(6,10) 1.0946 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0807 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0804 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.3963 -DE/DX = 0.0 ! ! A2 A(2,1,6) 114.3124 -DE/DX = 0.0 ! ! A3 A(3,1,6) 125.2913 -DE/DX = 0.0 ! ! A4 A(1,3,4) 123.0436 -DE/DX = 0.0 ! ! A5 A(1,3,5) 123.8175 -DE/DX = 0.0 ! ! A6 A(4,3,5) 113.1389 -DE/DX = 0.0 ! ! A7 A(1,6,7) 125.2815 -DE/DX = 0.0 ! ! A8 A(1,6,10) 114.3244 -DE/DX = 0.0 ! ! A9 A(7,6,10) 120.3941 -DE/DX = 0.0 ! ! A10 A(6,7,8) 123.8153 -DE/DX = 0.0 ! ! A11 A(6,7,9) 123.0449 -DE/DX = 0.0 ! ! A12 A(8,7,9) 113.1398 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.0087 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 179.9911 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) -179.9998 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) 179.9083 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -0.0929 -DE/DX = 0.0 ! ! D7 D(3,1,6,7) -0.1001 -DE/DX = 0.0 ! ! D8 D(3,1,6,10) 179.8987 -DE/DX = 0.0 ! ! D9 D(1,6,7,8) -0.0042 -DE/DX = 0.0 ! ! D10 D(1,6,7,9) -179.9977 -DE/DX = 0.0 ! ! D11 D(10,6,7,8) 179.997 -DE/DX = 0.0 ! ! D12 D(10,6,7,9) 0.0036 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.249605 0.606050 0.183427 2 1 0 -2.446324 1.339792 0.063100 3 6 0 -4.509149 1.007810 0.370792 4 1 0 -4.795411 2.048713 0.412713 5 1 0 -5.343638 0.332501 0.495581 6 6 0 -2.805885 -0.792399 0.118293 7 6 0 -3.599178 -1.859684 0.239142 8 1 0 -4.666263 -1.800814 0.399922 9 1 0 -3.233307 -2.874778 0.185302 10 1 0 -1.730583 -0.917136 -0.043599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094585 0.000000 3 C 1.335277 2.111903 0.000000 4 H 2.126820 2.478510 1.080363 0.000000 5 H 2.134770 3.097758 1.080734 1.803553 0.000000 6 C 1.468602 2.163000 2.491107 3.480922 2.801417 7 C 2.491014 3.405395 3.011295 4.091047 2.813286 8 H 2.801211 3.860698 2.813166 3.851714 2.240317 9 H 3.480867 4.289158 4.091047 5.170362 3.851806 10 H 2.163115 2.370105 3.405519 4.289249 3.860890 6 7 8 9 10 6 C 0.000000 7 C 1.335297 0.000000 8 H 2.134766 1.080734 0.000000 9 H 2.126848 1.080359 1.803558 0.000000 10 H 1.094551 2.111868 3.097711 2.478494 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 0.734270 0.579288 -0.000356 2 1 0 1.184951 1.576786 -0.001312 3 6 0 1.505674 -0.510621 0.000262 4 1 0 2.585206 -0.468279 -0.000273 5 1 0 1.120262 -1.520295 0.001345 6 6 0 -0.734332 0.579328 0.000326 7 6 0 -1.505621 -0.510685 -0.000244 8 1 0 -1.120054 -1.520300 -0.001349 9 1 0 -2.585156 -0.468494 0.000256 10 1 0 -1.185152 1.576725 0.001405 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7015589 5.8643029 4.5697835 ********************************************************************** 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 -- -1.03442 -0.94037 -0.80963 -0.67672 -0.62059 Alpha occ. eigenvalues -- -0.55080 -0.52090 -0.45605 -0.43936 -0.43739 Alpha occ. eigenvalues -- -0.35170 Alpha virt. eigenvalues -- 0.01105 0.07394 0.16131 0.18991 0.21342 Alpha virt. eigenvalues -- 0.21558 0.21592 0.23005 0.23271 0.23404 Alpha virt. eigenvalues -- 0.24474 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03442 -0.94037 -0.80963 -0.67672 -0.62059 1 1 C 1S 0.50454 0.32709 -0.29126 -0.30671 0.01060 2 1PX -0.05702 0.22295 0.22188 -0.16538 -0.30704 3 1PY -0.09627 -0.10782 -0.24412 -0.13908 -0.30642 4 1PZ 0.00010 0.00004 0.00003 0.00028 0.00025 5 2 H 1S 0.17938 0.14405 -0.20648 -0.26393 -0.26155 6 3 C 1S 0.37196 0.47545 0.36556 0.23640 -0.05420 7 1PX -0.11229 -0.02030 0.09068 0.13517 -0.36362 8 1PY 0.10745 0.10580 -0.14007 -0.32948 -0.13856 9 1PZ -0.00005 -0.00007 0.00005 0.00028 0.00021 10 4 H 1S 0.12405 0.21220 0.21787 0.19472 -0.26267 11 5 H 1S 0.15110 0.16814 0.23396 0.26250 0.14134 12 6 C 1S 0.50454 -0.32709 -0.29125 0.30672 0.01066 13 1PX 0.05702 0.22291 -0.22189 -0.16549 0.30700 14 1PY -0.09629 0.10782 -0.24412 0.13914 -0.30640 15 1PZ -0.00009 0.00003 -0.00003 0.00030 -0.00027 16 7 C 1S 0.37197 -0.47541 0.36561 -0.23638 -0.05425 17 1PX 0.11228 -0.02028 -0.09067 0.13506 0.36370 18 1PY 0.10746 -0.10581 -0.14007 0.32952 -0.13841 19 1PZ 0.00005 -0.00006 -0.00005 0.00028 -0.00022 20 8 H 1S 0.15111 -0.16812 0.23398 -0.26251 0.14127 21 9 H 1S 0.12406 -0.21218 0.21790 -0.19467 -0.26273 22 10 H 1S 0.17939 -0.14407 -0.20646 0.26402 -0.26151 6 7 8 9 10 O O O O O Eigenvalues -- -0.55080 -0.52090 -0.45605 -0.43936 -0.43739 1 1 C 1S 0.01047 -0.04938 0.08357 0.05111 0.00027 2 1PX 0.29684 0.01397 -0.00479 -0.42197 -0.00059 3 1PY -0.31290 0.28824 0.35699 -0.14998 0.00116 4 1PZ 0.00000 -0.00072 -0.00158 -0.00087 0.55575 5 2 H 1S -0.11688 0.16719 0.31667 -0.23591 0.00043 6 3 C 1S -0.01538 -0.04075 -0.03626 -0.00187 -0.00020 7 1PX -0.11862 0.49601 -0.11068 0.32816 0.00097 8 1PY 0.44654 0.03468 -0.39246 0.12068 -0.00019 9 1PZ -0.00040 -0.00054 -0.00049 -0.00116 0.43721 10 4 H 1S -0.08492 0.33751 -0.11953 0.27506 0.00051 11 5 H 1S -0.28168 -0.15349 0.28818 -0.20870 0.00006 12 6 C 1S 0.01046 0.04937 -0.08353 0.05121 -0.00009 13 1PX -0.29684 0.01396 -0.00436 0.42198 0.00111 14 1PY -0.31283 -0.28832 -0.35716 -0.14952 -0.00177 15 1PZ 0.00000 -0.00072 -0.00161 -0.00135 0.55573 16 7 C 1S -0.01538 0.04077 0.03627 -0.00194 0.00021 17 1PX 0.11847 0.49596 -0.11108 -0.32813 -0.00032 18 1PY 0.44654 -0.03449 0.39262 0.12025 0.00067 19 1PZ 0.00039 -0.00054 -0.00051 -0.00057 0.43719 20 8 H 1S -0.28169 0.15339 -0.28843 -0.20844 -0.00090 21 9 H 1S -0.08485 -0.33746 0.11983 0.27497 0.00058 22 10 H 1S -0.11681 -0.16724 -0.31691 -0.23552 -0.00136 11 12 13 14 15 O V V V V Eigenvalues -- -0.35170 0.01105 0.07394 0.16131 0.18991 1 1 C 1S 0.00002 -0.00001 -0.00004 -0.27654 0.02234 2 1PX -0.00015 -0.00018 0.00021 0.58439 -0.01565 3 1PY -0.00022 -0.00036 0.00051 0.02510 0.40264 4 1PZ -0.42474 -0.43719 0.56533 -0.00026 -0.00049 5 2 H 1S 0.00014 -0.00013 -0.00014 -0.05683 -0.39911 6 3 C 1S -0.00006 0.00006 0.00009 0.01014 0.09265 7 1PX -0.00019 0.00021 -0.00026 0.14108 -0.02287 8 1PY -0.00057 0.00058 -0.00027 0.00662 0.32201 9 1PZ -0.56531 0.55573 -0.42477 -0.00008 -0.00021 10 4 H 1S 0.00002 -0.00002 -0.00002 -0.22249 -0.08033 11 5 H 1S 0.00003 0.00001 0.00000 0.09292 0.24203 12 6 C 1S 0.00000 0.00003 -0.00001 0.27655 0.02221 13 1PX 0.00016 -0.00021 -0.00023 0.58439 0.01538 14 1PY -0.00024 0.00038 0.00054 -0.02487 0.40264 15 1PZ 0.42477 -0.43722 -0.56530 -0.00028 0.00051 16 7 C 1S -0.00004 -0.00004 0.00009 -0.01005 0.09269 17 1PX 0.00020 0.00021 0.00025 0.14112 0.02272 18 1PY -0.00055 -0.00057 -0.00028 -0.00648 0.32204 19 1PZ 0.56532 0.55576 0.42473 -0.00008 0.00019 20 8 H 1S 0.00001 -0.00001 0.00000 -0.09286 0.24208 21 9 H 1S 0.00002 0.00001 -0.00003 0.22244 -0.08049 22 10 H 1S 0.00014 0.00011 -0.00017 0.05661 -0.39909 16 17 18 19 20 V V V V V Eigenvalues -- 0.21342 0.21558 0.21592 0.23005 0.23271 1 1 C 1S -0.34811 0.29851 0.25870 -0.01781 -0.03998 2 1PX -0.00619 0.15430 0.16095 -0.03857 0.23910 3 1PY -0.22181 -0.31542 -0.16528 0.14122 0.13313 4 1PZ 0.00011 0.00013 0.00013 -0.00016 -0.00020 5 2 H 1S 0.45310 -0.01881 -0.10106 -0.07547 -0.15849 6 3 C 1S 0.13024 -0.16616 -0.11942 0.42476 -0.19137 7 1PX -0.16687 0.16361 0.44982 0.05212 -0.37581 8 1PY -0.08683 -0.42914 -0.08977 -0.17520 -0.07582 9 1PZ 0.00019 0.00035 -0.00015 0.00014 0.00023 10 4 H 1S 0.06534 0.00192 -0.33800 -0.32363 0.46064 11 5 H 1S -0.26131 -0.21446 0.18116 -0.39220 -0.05591 12 6 C 1S 0.34745 -0.30133 0.25629 -0.01781 0.04036 13 1PX -0.00578 0.15605 -0.15927 0.03867 0.23878 14 1PY 0.22219 0.31717 -0.16140 0.14112 -0.13317 15 1PZ 0.00016 0.00011 -0.00011 0.00017 -0.00021 16 7 C 1S -0.12989 0.16747 -0.11798 0.42492 0.19088 17 1PX -0.16585 0.16835 -0.44841 -0.05237 -0.37563 18 1PY 0.08708 0.43013 -0.08499 -0.17518 0.07547 19 1PZ 0.00018 0.00034 0.00016 -0.00016 0.00022 20 8 H 1S 0.26089 0.21250 0.18411 -0.39220 0.05594 21 9 H 1S -0.06461 0.00167 -0.33812 -0.32397 -0.46012 22 10 H 1S -0.45283 0.01997 -0.10190 -0.07533 0.15818 21 22 V V Eigenvalues -- 0.23404 0.24474 1 1 C 1S -0.30110 0.02288 2 1PX -0.24421 -0.00018 3 1PY -0.09053 0.30121 4 1PZ 0.00018 -0.00018 5 2 H 1S 0.33503 -0.21767 6 3 C 1S 0.14694 0.36573 7 1PX 0.14202 -0.08204 8 1PY 0.30618 -0.16437 9 1PZ -0.00033 0.00017 10 4 H 1S -0.24401 -0.15230 11 5 H 1S 0.18402 -0.41309 12 6 C 1S -0.30105 -0.02302 13 1PX 0.24450 -0.00006 14 1PY -0.09066 -0.30122 15 1PZ -0.00020 -0.00020 16 7 C 1S 0.14728 -0.36565 17 1PX -0.14248 -0.08206 18 1PY 0.30610 0.16446 19 1PZ 0.00033 0.00019 20 8 H 1S 0.18387 0.41311 21 9 H 1S -0.24459 0.15225 22 10 H 1S 0.33524 0.21779 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10543 2 1PX 0.01490 0.98041 3 1PY 0.06266 0.03418 1.04930 4 1PZ -0.00007 -0.00002 -0.00008 0.97853 5 2 H 1S 0.56174 0.33139 0.73529 -0.00072 0.86235 6 3 C 1S 0.32471 0.27856 -0.42437 0.00023 -0.00909 7 1PX -0.30646 -0.10989 0.34969 0.00019 0.00393 8 1PY 0.41108 0.33481 -0.37442 0.00103 -0.02501 9 1PZ -0.00024 0.00016 0.00100 0.96619 0.00005 10 4 H 1S -0.01490 0.00207 0.01065 -0.00001 -0.02250 11 5 H 1S 0.00424 -0.01019 0.01693 -0.00001 0.08904 12 6 C 1S 0.26351 -0.47546 -0.02935 0.00024 -0.02343 13 1PX 0.47545 -0.67128 -0.02870 0.00043 -0.02472 14 1PY -0.02934 0.02868 0.08295 -0.00006 0.00523 15 1PZ -0.00025 0.00044 0.00005 0.25688 -0.00005 16 7 C 1S -0.00326 0.01264 0.01099 -0.00001 0.03977 17 1PX -0.02090 0.03208 -0.00254 -0.00004 0.03295 18 1PY 0.00643 0.01330 0.00860 -0.00006 0.04038 19 1PZ 0.00004 0.00001 0.00009 0.00571 0.00019 20 8 H 1S -0.02034 0.02744 0.00067 0.00000 0.00664 21 9 H 1S 0.05298 -0.07935 -0.00772 0.00004 -0.01326 22 10 H 1S -0.02344 0.02473 0.00522 0.00005 -0.01266 6 7 8 9 10 6 3 C 1S 1.12017 7 1PX 0.03680 1.10354 8 1PY -0.05117 0.05240 1.07861 9 1PZ 0.00002 -0.00007 -0.00009 1.02147 10 4 H 1S 0.55664 0.80865 0.06279 -0.00042 0.85173 11 5 H 1S 0.55320 -0.31635 -0.74842 0.00081 -0.00070 12 6 C 1S -0.00326 0.02090 0.00643 -0.00004 0.05299 13 1PX -0.01265 0.03209 -0.01330 0.00002 0.07935 14 1PY 0.01099 0.00253 0.00860 -0.00010 -0.00772 15 1PZ 0.00001 -0.00004 0.00006 0.00570 -0.00004 16 7 C 1S -0.01940 0.01241 0.00788 0.00007 0.00667 17 1PX -0.01240 0.00432 0.00365 -0.00005 0.00198 18 1PY 0.00788 -0.00364 -0.02159 0.00034 -0.00507 19 1PZ -0.00008 -0.00005 -0.00035 -0.25688 0.00002 20 8 H 1S 0.00204 -0.01235 0.00034 -0.00003 -0.00269 21 9 H 1S 0.00667 -0.00198 -0.00507 -0.00002 0.00713 22 10 H 1S 0.03977 -0.03295 0.04038 -0.00020 -0.01326 11 12 13 14 15 11 5 H 1S 0.84847 12 6 C 1S -0.02034 1.10543 13 1PX -0.02744 -0.01489 0.98041 14 1PY 0.00067 0.06267 -0.03417 1.04929 15 1PZ 0.00000 0.00005 -0.00002 0.00008 0.97854 16 7 C 1S 0.00204 0.32468 -0.27853 -0.42440 -0.00020 17 1PX 0.01234 0.30639 -0.10983 -0.34965 0.00021 18 1PY 0.00035 0.41110 -0.33480 -0.37451 -0.00101 19 1PZ 0.00003 0.00019 0.00021 -0.00101 0.96619 20 8 H 1S 0.03310 0.00424 0.01019 0.01694 0.00000 21 9 H 1S -0.00269 -0.01490 -0.00206 0.01065 0.00000 22 10 H 1S 0.00664 0.56177 -0.33144 0.73525 0.00078 16 17 18 19 20 16 7 C 1S 1.12017 17 1PX -0.03679 1.10355 18 1PY -0.05117 -0.05240 1.07860 19 1PZ -0.00001 -0.00007 0.00010 1.02145 20 8 H 1S 0.55320 0.31646 -0.74837 -0.00082 0.84847 21 9 H 1S 0.55664 -0.80866 0.06268 0.00041 -0.00070 22 10 H 1S -0.00909 -0.00393 -0.02501 -0.00003 0.08903 21 22 21 9 H 1S 0.85173 22 10 H 1S -0.02248 0.86234 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10543 2 1PX 0.00000 0.98041 3 1PY 0.00000 0.00000 1.04930 4 1PZ 0.00000 0.00000 0.00000 0.97853 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.86235 6 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 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 3 C 1S 1.12017 7 1PX 0.00000 1.10354 8 1PY 0.00000 0.00000 1.07861 9 1PZ 0.00000 0.00000 0.00000 1.02147 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.85173 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 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 5 H 1S 0.84847 12 6 C 1S 0.00000 1.10543 13 1PX 0.00000 0.00000 0.98041 14 1PY 0.00000 0.00000 0.00000 1.04929 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.97854 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 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 7 C 1S 1.12017 17 1PX 0.00000 1.10355 18 1PY 0.00000 0.00000 1.07860 19 1PZ 0.00000 0.00000 0.00000 1.02145 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.84847 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 0.85173 22 10 H 1S 0.00000 0.86234 Gross orbital populations: 1 1 1 C 1S 1.10543 2 1PX 0.98041 3 1PY 1.04930 4 1PZ 0.97853 5 2 H 1S 0.86235 6 3 C 1S 1.12017 7 1PX 1.10354 8 1PY 1.07861 9 1PZ 1.02147 10 4 H 1S 0.85173 11 5 H 1S 0.84847 12 6 C 1S 1.10543 13 1PX 0.98041 14 1PY 1.04929 15 1PZ 0.97854 16 7 C 1S 1.12017 17 1PX 1.10355 18 1PY 1.07860 19 1PZ 1.02145 20 8 H 1S 0.84847 21 9 H 1S 0.85173 22 10 H 1S 0.86234 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.113671 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.862351 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.323780 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.851729 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.848469 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.113681 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 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 C 0.000000 0.000000 0.000000 0.000000 4 H 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 C 4.323772 0.000000 0.000000 0.000000 8 H 0.000000 0.848470 0.000000 0.000000 9 H 0.000000 0.000000 0.851733 0.000000 10 H 0.000000 0.000000 0.000000 0.862345 Mulliken charges: 1 1 C -0.113671 2 H 0.137649 3 C -0.323780 4 H 0.148271 5 H 0.151531 6 C -0.113681 7 C -0.323772 8 H 0.151530 9 H 0.148267 10 H 0.137655 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.023978 3 C -0.023977 6 C 0.023974 7 C -0.023975 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0725 Z= 0.0000 Tot= 0.0725 N-N= 7.070018687122D+01 E-N=-1.145156827154D+02 KE=-1.311500451662D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034417 -1.014420 2 O -0.940368 -0.918031 3 O -0.809634 -0.795573 4 O -0.676717 -0.666264 5 O -0.620592 -0.584002 6 O -0.550800 -0.482132 7 O -0.520897 -0.489633 8 O -0.456054 -0.443518 9 O -0.439364 -0.426591 10 O -0.437387 -0.402432 11 O -0.351700 -0.334907 12 V 0.011051 -0.246696 13 V 0.073945 -0.204921 14 V 0.161309 -0.165104 15 V 0.189909 -0.192036 16 V 0.213419 -0.227122 17 V 0.215577 -0.130126 18 V 0.215919 -0.165459 19 V 0.230050 -0.221622 20 V 0.232712 -0.178915 21 V 0.234038 -0.179232 22 V 0.244739 -0.191802 Total kinetic energy from orbitals=-1.311500451662D+01 1|1| IMPERIAL COLLEGE-CHWS-284|FTS|RPM6|ZDO|C4H6|DZ1814|28-Feb-2017|0| |# opt=(calcfc,ts) freq pm6 geom=connectivity gfprint integral=grid=ul trafine pop=full||butadieneMOs||0,1|C,-3.2496053506,0.6060504727,0.183 4272792|H,-2.4463239931,1.3397924064,0.0630996261|C,-4.5091486562,1.00 78095403,0.3707919252|H,-4.7954114969,2.0487129184,0.4127131021|H,-5.3 436380407,0.3325009294,0.4955807321|C,-2.80588451,-0.7923988014,0.1182 927191|C,-3.5991781442,-1.8596840751,0.2391415368|H,-4.6662628485,-1.8 008141348,0.3999221648|H,-3.2333066622,-2.874777633,0.1853018408|H,-1. 7305830976,-0.9171360329,-0.043598706||Version=EM64W-G09RevD.01|State= 1-A|HF=0.0469142|RMSD=8.098e-009|RMSF=4.721e-005|Dipole=0.0268484,0.00 8691,-0.0040453|PG=C01 [X(C4H6)]||@ WE'RE IN THE POSITION OF A VISITOR FROM ANOTHER DIMENSION WHO COMES TO EARTH AND SEES A CHESS MATCH. ASSUMING HE KNOWS IT'S A GAME, HE'S GOT TWO PROBLEMS: FIRST, FIGURE OUT THE RULES, AND SECOND, FIGURE OUT HOW TO WIN. NINETY PERCENT OF SCIENCE (INCLUDING VIRTUALLY ALL OF CHEMISRY) IS IN THAT SECOND CATEGORY. THEY'RE TRYING TO APPLY THE LAWS THAT ARE ALREADY KNOWN. -- SHELDON GLASHOW, 1979 Job cpu time: 0 days 0 hours 0 minutes 31.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 28 14:45:42 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=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; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\dz1814\Desktop\Transition States\Exercise 1\POP\butadieneMOs.chk" ------------ butadieneMOs ------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.2496053506,0.6060504727,0.1834272792 H,0,-2.4463239931,1.3397924064,0.0630996261 C,0,-4.5091486562,1.0078095403,0.3707919252 H,0,-4.7954114969,2.0487129184,0.4127131021 H,0,-5.3436380407,0.3325009294,0.4955807321 C,0,-2.80588451,-0.7923988014,0.1182927191 C,0,-3.5991781442,-1.8596840751,0.2391415368 H,0,-4.6662628485,-1.8008141348,0.3999221648 H,0,-3.2333066622,-2.874777633,0.1853018408 H,0,-1.7305830976,-0.9171360329,-0.043598706 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0946 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3353 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.4686 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0804 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0807 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.3353 calculate D2E/DX2 analytically ! ! R7 R(6,10) 1.0946 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0807 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.0804 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.3963 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 114.3124 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 125.2913 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 123.0436 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 123.8175 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 113.1389 calculate D2E/DX2 analytically ! ! A7 A(1,6,7) 125.2815 calculate D2E/DX2 analytically ! ! A8 A(1,6,10) 114.3244 calculate D2E/DX2 analytically ! ! A9 A(7,6,10) 120.3941 calculate D2E/DX2 analytically ! ! A10 A(6,7,8) 123.8153 calculate D2E/DX2 analytically ! ! A11 A(6,7,9) 123.0449 calculate D2E/DX2 analytically ! ! A12 A(8,7,9) 113.1398 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -0.0087 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 179.9911 calculate D2E/DX2 analytically ! ! D3 D(6,1,3,4) -179.9998 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,5) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,7) 179.9083 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) -0.0929 calculate D2E/DX2 analytically ! ! D7 D(3,1,6,7) -0.1001 calculate D2E/DX2 analytically ! ! D8 D(3,1,6,10) 179.8987 calculate D2E/DX2 analytically ! ! D9 D(1,6,7,8) -0.0042 calculate D2E/DX2 analytically ! ! D10 D(1,6,7,9) -179.9977 calculate D2E/DX2 analytically ! ! D11 D(10,6,7,8) 179.997 calculate D2E/DX2 analytically ! ! D12 D(10,6,7,9) 0.0036 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.249605 0.606050 0.183427 2 1 0 -2.446324 1.339792 0.063100 3 6 0 -4.509149 1.007810 0.370792 4 1 0 -4.795411 2.048713 0.412713 5 1 0 -5.343638 0.332501 0.495581 6 6 0 -2.805885 -0.792399 0.118293 7 6 0 -3.599178 -1.859684 0.239142 8 1 0 -4.666263 -1.800814 0.399922 9 1 0 -3.233307 -2.874778 0.185302 10 1 0 -1.730583 -0.917136 -0.043599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094585 0.000000 3 C 1.335277 2.111903 0.000000 4 H 2.126820 2.478510 1.080363 0.000000 5 H 2.134770 3.097758 1.080734 1.803553 0.000000 6 C 1.468602 2.163000 2.491107 3.480922 2.801417 7 C 2.491014 3.405395 3.011295 4.091047 2.813286 8 H 2.801211 3.860698 2.813166 3.851714 2.240317 9 H 3.480867 4.289158 4.091047 5.170362 3.851806 10 H 2.163115 2.370105 3.405519 4.289249 3.860890 6 7 8 9 10 6 C 0.000000 7 C 1.335297 0.000000 8 H 2.134766 1.080734 0.000000 9 H 2.126848 1.080359 1.803558 0.000000 10 H 1.094551 2.111868 3.097711 2.478494 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 0.734270 0.579288 -0.000356 2 1 0 1.184951 1.576786 -0.001312 3 6 0 1.505674 -0.510621 0.000262 4 1 0 2.585206 -0.468279 -0.000273 5 1 0 1.120262 -1.520295 0.001345 6 6 0 -0.734332 0.579328 0.000326 7 6 0 -1.505621 -0.510685 -0.000244 8 1 0 -1.120054 -1.520300 -0.001349 9 1 0 -2.585156 -0.468494 0.000256 10 1 0 -1.185152 1.576725 0.001405 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7015589 5.8643029 4.5697835 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.387568652628 1.094694967560 -0.000672700503 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 2.239231996524 2.979693500640 -0.002479979093 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 C3 Shell 3 SP 6 bf 6 - 9 2.845311224047 -0.964933540345 0.000495603432 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 H4 Shell 4 S 6 bf 10 - 10 4.885332127968 -0.884919970600 -0.000516641565 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 H5 Shell 5 S 6 bf 11 - 11 2.116988029300 -2.872942103401 0.002542117146 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 -1.387686131746 1.094771742845 0.000616088667 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 C7 Shell 7 SP 6 bf 16 - 19 -2.845211616954 -0.965055420212 -0.000461546284 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 20 - 20 -2.116594750200 -2.872951202226 -0.002548695445 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 -4.885236620690 -0.885325840085 0.000483745078 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 -2.239613550751 2.979579116579 0.002654782012 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 70.7001868712 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: "\\icnas1.cc.ic.ac.uk\dz1814\Desktop\Transition States\Exercise 1\POP\butadieneMOs.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.469142356573E-01 A.U. after 2 cycles NFock= 1 Conv=0.64D-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=9.26D-04 Max=3.80D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 33 RMS=7.46D-05 Max=2.93D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 33 RMS=9.07D-06 Max=3.29D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 27 RMS=7.40D-07 Max=3.23D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 8 RMS=7.70D-08 Max=3.32D-07 NDo= 33 LinEq1: Iter= 8 NonCon= 0 RMS=7.21D-09 Max=3.25D-08 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 32.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.03442 -0.94037 -0.80963 -0.67672 -0.62059 Alpha occ. eigenvalues -- -0.55080 -0.52090 -0.45605 -0.43936 -0.43739 Alpha occ. eigenvalues -- -0.35170 Alpha virt. eigenvalues -- 0.01105 0.07394 0.16131 0.18991 0.21342 Alpha virt. eigenvalues -- 0.21558 0.21592 0.23005 0.23271 0.23404 Alpha virt. eigenvalues -- 0.24474 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03442 -0.94037 -0.80963 -0.67672 -0.62059 1 1 C 1S 0.50454 0.32709 -0.29126 -0.30671 0.01060 2 1PX -0.05702 0.22295 0.22188 -0.16538 -0.30704 3 1PY -0.09627 -0.10782 -0.24412 -0.13908 -0.30642 4 1PZ 0.00010 0.00004 0.00003 0.00028 0.00025 5 2 H 1S 0.17938 0.14405 -0.20648 -0.26393 -0.26155 6 3 C 1S 0.37196 0.47545 0.36556 0.23640 -0.05420 7 1PX -0.11229 -0.02030 0.09068 0.13517 -0.36362 8 1PY 0.10745 0.10580 -0.14007 -0.32948 -0.13856 9 1PZ -0.00005 -0.00007 0.00005 0.00028 0.00021 10 4 H 1S 0.12405 0.21220 0.21787 0.19472 -0.26267 11 5 H 1S 0.15110 0.16814 0.23396 0.26250 0.14134 12 6 C 1S 0.50454 -0.32709 -0.29125 0.30672 0.01066 13 1PX 0.05702 0.22291 -0.22189 -0.16549 0.30700 14 1PY -0.09629 0.10782 -0.24412 0.13914 -0.30640 15 1PZ -0.00009 0.00003 -0.00003 0.00030 -0.00027 16 7 C 1S 0.37197 -0.47541 0.36561 -0.23638 -0.05425 17 1PX 0.11228 -0.02028 -0.09067 0.13506 0.36370 18 1PY 0.10746 -0.10581 -0.14007 0.32952 -0.13841 19 1PZ 0.00005 -0.00006 -0.00005 0.00028 -0.00022 20 8 H 1S 0.15111 -0.16812 0.23398 -0.26251 0.14127 21 9 H 1S 0.12406 -0.21218 0.21790 -0.19467 -0.26273 22 10 H 1S 0.17939 -0.14407 -0.20646 0.26402 -0.26151 6 7 8 9 10 O O O O O Eigenvalues -- -0.55080 -0.52090 -0.45605 -0.43936 -0.43739 1 1 C 1S 0.01047 -0.04938 0.08357 0.05111 0.00027 2 1PX 0.29684 0.01397 -0.00479 -0.42197 -0.00059 3 1PY -0.31290 0.28824 0.35699 -0.14998 0.00116 4 1PZ 0.00000 -0.00072 -0.00158 -0.00087 0.55575 5 2 H 1S -0.11688 0.16719 0.31667 -0.23591 0.00043 6 3 C 1S -0.01538 -0.04075 -0.03626 -0.00187 -0.00020 7 1PX -0.11862 0.49601 -0.11068 0.32816 0.00097 8 1PY 0.44654 0.03468 -0.39246 0.12068 -0.00019 9 1PZ -0.00040 -0.00054 -0.00049 -0.00116 0.43721 10 4 H 1S -0.08492 0.33751 -0.11953 0.27506 0.00051 11 5 H 1S -0.28168 -0.15349 0.28818 -0.20870 0.00006 12 6 C 1S 0.01046 0.04937 -0.08353 0.05121 -0.00009 13 1PX -0.29684 0.01396 -0.00436 0.42198 0.00111 14 1PY -0.31283 -0.28832 -0.35716 -0.14952 -0.00177 15 1PZ 0.00000 -0.00072 -0.00161 -0.00135 0.55573 16 7 C 1S -0.01538 0.04077 0.03627 -0.00194 0.00021 17 1PX 0.11847 0.49596 -0.11108 -0.32813 -0.00032 18 1PY 0.44654 -0.03449 0.39262 0.12025 0.00067 19 1PZ 0.00039 -0.00054 -0.00051 -0.00057 0.43719 20 8 H 1S -0.28169 0.15339 -0.28843 -0.20844 -0.00090 21 9 H 1S -0.08485 -0.33746 0.11983 0.27497 0.00058 22 10 H 1S -0.11681 -0.16724 -0.31691 -0.23552 -0.00136 11 12 13 14 15 O V V V V Eigenvalues -- -0.35170 0.01105 0.07394 0.16131 0.18991 1 1 C 1S 0.00002 -0.00001 -0.00004 -0.27654 0.02234 2 1PX -0.00015 -0.00018 0.00021 0.58439 -0.01565 3 1PY -0.00022 -0.00036 0.00051 0.02510 0.40264 4 1PZ -0.42474 -0.43719 0.56533 -0.00026 -0.00049 5 2 H 1S 0.00014 -0.00013 -0.00014 -0.05683 -0.39911 6 3 C 1S -0.00006 0.00006 0.00009 0.01014 0.09265 7 1PX -0.00019 0.00021 -0.00026 0.14108 -0.02287 8 1PY -0.00057 0.00058 -0.00027 0.00662 0.32201 9 1PZ -0.56531 0.55573 -0.42477 -0.00008 -0.00021 10 4 H 1S 0.00002 -0.00002 -0.00002 -0.22249 -0.08033 11 5 H 1S 0.00003 0.00001 0.00000 0.09292 0.24203 12 6 C 1S 0.00000 0.00003 -0.00001 0.27655 0.02221 13 1PX 0.00016 -0.00021 -0.00023 0.58439 0.01538 14 1PY -0.00024 0.00038 0.00054 -0.02487 0.40264 15 1PZ 0.42477 -0.43722 -0.56530 -0.00028 0.00051 16 7 C 1S -0.00004 -0.00004 0.00009 -0.01005 0.09269 17 1PX 0.00020 0.00021 0.00025 0.14112 0.02272 18 1PY -0.00055 -0.00057 -0.00028 -0.00648 0.32204 19 1PZ 0.56532 0.55576 0.42473 -0.00008 0.00019 20 8 H 1S 0.00001 -0.00001 0.00000 -0.09286 0.24208 21 9 H 1S 0.00002 0.00001 -0.00003 0.22244 -0.08049 22 10 H 1S 0.00014 0.00011 -0.00017 0.05661 -0.39909 16 17 18 19 20 V V V V V Eigenvalues -- 0.21342 0.21558 0.21592 0.23005 0.23271 1 1 C 1S -0.34811 0.29851 0.25870 -0.01781 -0.03998 2 1PX -0.00619 0.15430 0.16095 -0.03857 0.23910 3 1PY -0.22181 -0.31542 -0.16528 0.14122 0.13313 4 1PZ 0.00011 0.00013 0.00013 -0.00016 -0.00020 5 2 H 1S 0.45310 -0.01881 -0.10106 -0.07547 -0.15849 6 3 C 1S 0.13024 -0.16616 -0.11942 0.42476 -0.19137 7 1PX -0.16687 0.16361 0.44982 0.05212 -0.37581 8 1PY -0.08683 -0.42914 -0.08977 -0.17520 -0.07582 9 1PZ 0.00019 0.00035 -0.00015 0.00014 0.00023 10 4 H 1S 0.06534 0.00192 -0.33800 -0.32363 0.46064 11 5 H 1S -0.26131 -0.21446 0.18116 -0.39220 -0.05591 12 6 C 1S 0.34745 -0.30133 0.25629 -0.01781 0.04036 13 1PX -0.00578 0.15605 -0.15927 0.03867 0.23878 14 1PY 0.22219 0.31717 -0.16140 0.14112 -0.13317 15 1PZ 0.00016 0.00011 -0.00011 0.00017 -0.00021 16 7 C 1S -0.12989 0.16747 -0.11798 0.42492 0.19088 17 1PX -0.16585 0.16835 -0.44841 -0.05237 -0.37563 18 1PY 0.08708 0.43013 -0.08499 -0.17518 0.07547 19 1PZ 0.00018 0.00034 0.00016 -0.00016 0.00022 20 8 H 1S 0.26089 0.21250 0.18412 -0.39220 0.05594 21 9 H 1S -0.06461 0.00167 -0.33812 -0.32397 -0.46012 22 10 H 1S -0.45283 0.01997 -0.10190 -0.07533 0.15818 21 22 V V Eigenvalues -- 0.23404 0.24474 1 1 C 1S -0.30110 0.02288 2 1PX -0.24421 -0.00018 3 1PY -0.09053 0.30121 4 1PZ 0.00018 -0.00018 5 2 H 1S 0.33503 -0.21767 6 3 C 1S 0.14694 0.36573 7 1PX 0.14202 -0.08204 8 1PY 0.30618 -0.16437 9 1PZ -0.00033 0.00017 10 4 H 1S -0.24401 -0.15230 11 5 H 1S 0.18402 -0.41309 12 6 C 1S -0.30105 -0.02302 13 1PX 0.24450 -0.00006 14 1PY -0.09066 -0.30122 15 1PZ -0.00020 -0.00020 16 7 C 1S 0.14728 -0.36565 17 1PX -0.14248 -0.08206 18 1PY 0.30610 0.16446 19 1PZ 0.00033 0.00019 20 8 H 1S 0.18387 0.41311 21 9 H 1S -0.24459 0.15225 22 10 H 1S 0.33524 0.21779 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10543 2 1PX 0.01490 0.98041 3 1PY 0.06266 0.03418 1.04930 4 1PZ -0.00007 -0.00002 -0.00008 0.97853 5 2 H 1S 0.56174 0.33139 0.73529 -0.00072 0.86235 6 3 C 1S 0.32471 0.27856 -0.42437 0.00023 -0.00909 7 1PX -0.30646 -0.10989 0.34969 0.00019 0.00393 8 1PY 0.41108 0.33481 -0.37442 0.00103 -0.02501 9 1PZ -0.00024 0.00016 0.00100 0.96619 0.00005 10 4 H 1S -0.01490 0.00207 0.01065 -0.00001 -0.02250 11 5 H 1S 0.00424 -0.01019 0.01693 -0.00001 0.08904 12 6 C 1S 0.26351 -0.47546 -0.02935 0.00024 -0.02343 13 1PX 0.47545 -0.67128 -0.02870 0.00043 -0.02472 14 1PY -0.02934 0.02868 0.08295 -0.00006 0.00523 15 1PZ -0.00025 0.00044 0.00005 0.25688 -0.00005 16 7 C 1S -0.00326 0.01264 0.01099 -0.00001 0.03977 17 1PX -0.02090 0.03208 -0.00254 -0.00004 0.03295 18 1PY 0.00643 0.01330 0.00860 -0.00006 0.04038 19 1PZ 0.00004 0.00001 0.00009 0.00571 0.00019 20 8 H 1S -0.02034 0.02744 0.00067 0.00000 0.00664 21 9 H 1S 0.05298 -0.07935 -0.00772 0.00004 -0.01326 22 10 H 1S -0.02344 0.02473 0.00522 0.00005 -0.01266 6 7 8 9 10 6 3 C 1S 1.12017 7 1PX 0.03680 1.10354 8 1PY -0.05117 0.05240 1.07861 9 1PZ 0.00002 -0.00007 -0.00009 1.02147 10 4 H 1S 0.55664 0.80865 0.06279 -0.00042 0.85173 11 5 H 1S 0.55320 -0.31635 -0.74842 0.00081 -0.00070 12 6 C 1S -0.00326 0.02090 0.00643 -0.00004 0.05299 13 1PX -0.01265 0.03209 -0.01330 0.00002 0.07935 14 1PY 0.01099 0.00253 0.00860 -0.00010 -0.00772 15 1PZ 0.00001 -0.00004 0.00006 0.00570 -0.00004 16 7 C 1S -0.01940 0.01241 0.00788 0.00007 0.00667 17 1PX -0.01240 0.00432 0.00365 -0.00005 0.00198 18 1PY 0.00788 -0.00364 -0.02159 0.00034 -0.00507 19 1PZ -0.00008 -0.00005 -0.00035 -0.25688 0.00002 20 8 H 1S 0.00204 -0.01235 0.00034 -0.00003 -0.00269 21 9 H 1S 0.00667 -0.00198 -0.00507 -0.00002 0.00713 22 10 H 1S 0.03977 -0.03295 0.04038 -0.00020 -0.01326 11 12 13 14 15 11 5 H 1S 0.84847 12 6 C 1S -0.02034 1.10543 13 1PX -0.02744 -0.01489 0.98041 14 1PY 0.00067 0.06267 -0.03417 1.04929 15 1PZ 0.00000 0.00005 -0.00002 0.00008 0.97854 16 7 C 1S 0.00204 0.32468 -0.27853 -0.42440 -0.00020 17 1PX 0.01234 0.30639 -0.10983 -0.34965 0.00021 18 1PY 0.00035 0.41110 -0.33480 -0.37451 -0.00101 19 1PZ 0.00003 0.00019 0.00021 -0.00101 0.96619 20 8 H 1S 0.03310 0.00424 0.01019 0.01694 0.00000 21 9 H 1S -0.00269 -0.01490 -0.00206 0.01065 0.00000 22 10 H 1S 0.00664 0.56177 -0.33144 0.73525 0.00078 16 17 18 19 20 16 7 C 1S 1.12017 17 1PX -0.03679 1.10355 18 1PY -0.05117 -0.05240 1.07860 19 1PZ -0.00001 -0.00007 0.00010 1.02145 20 8 H 1S 0.55320 0.31646 -0.74837 -0.00082 0.84847 21 9 H 1S 0.55664 -0.80866 0.06268 0.00041 -0.00070 22 10 H 1S -0.00909 -0.00393 -0.02501 -0.00003 0.08903 21 22 21 9 H 1S 0.85173 22 10 H 1S -0.02248 0.86234 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10543 2 1PX 0.00000 0.98041 3 1PY 0.00000 0.00000 1.04930 4 1PZ 0.00000 0.00000 0.00000 0.97853 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.86235 6 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 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 3 C 1S 1.12017 7 1PX 0.00000 1.10354 8 1PY 0.00000 0.00000 1.07861 9 1PZ 0.00000 0.00000 0.00000 1.02147 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.85173 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 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 5 H 1S 0.84847 12 6 C 1S 0.00000 1.10543 13 1PX 0.00000 0.00000 0.98041 14 1PY 0.00000 0.00000 0.00000 1.04929 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.97854 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 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 7 C 1S 1.12017 17 1PX 0.00000 1.10355 18 1PY 0.00000 0.00000 1.07860 19 1PZ 0.00000 0.00000 0.00000 1.02145 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.84847 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 0.85173 22 10 H 1S 0.00000 0.86234 Gross orbital populations: 1 1 1 C 1S 1.10543 2 1PX 0.98041 3 1PY 1.04930 4 1PZ 0.97853 5 2 H 1S 0.86235 6 3 C 1S 1.12017 7 1PX 1.10354 8 1PY 1.07861 9 1PZ 1.02147 10 4 H 1S 0.85173 11 5 H 1S 0.84847 12 6 C 1S 1.10543 13 1PX 0.98041 14 1PY 1.04929 15 1PZ 0.97854 16 7 C 1S 1.12017 17 1PX 1.10355 18 1PY 1.07860 19 1PZ 1.02145 20 8 H 1S 0.84847 21 9 H 1S 0.85173 22 10 H 1S 0.86234 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.113671 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.862351 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.323780 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.851729 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.848469 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.113681 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 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 C 0.000000 0.000000 0.000000 0.000000 4 H 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 C 4.323772 0.000000 0.000000 0.000000 8 H 0.000000 0.848470 0.000000 0.000000 9 H 0.000000 0.000000 0.851733 0.000000 10 H 0.000000 0.000000 0.000000 0.862345 Mulliken charges: 1 1 C -0.113671 2 H 0.137649 3 C -0.323780 4 H 0.148271 5 H 0.151531 6 C -0.113681 7 C -0.323772 8 H 0.151530 9 H 0.148267 10 H 0.137655 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.023978 3 C -0.023977 6 C 0.023974 7 C -0.023975 APT charges: 1 1 C -0.087978 2 H 0.148750 3 C -0.417613 4 H 0.198330 5 H 0.158520 6 C -0.088028 7 C -0.417592 8 H 0.158516 9 H 0.198327 10 H 0.148765 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.060771 3 C -0.060763 6 C 0.060737 7 C -0.060749 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0725 Z= 0.0000 Tot= 0.0725 N-N= 7.070018687122D+01 E-N=-1.145156827153D+02 KE=-1.311500451680D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034417 -1.014420 2 O -0.940368 -0.918031 3 O -0.809634 -0.795573 4 O -0.676717 -0.666264 5 O -0.620592 -0.584002 6 O -0.550800 -0.482132 7 O -0.520897 -0.489633 8 O -0.456054 -0.443518 9 O -0.439364 -0.426591 10 O -0.437387 -0.402432 11 O -0.351700 -0.334907 12 V 0.011051 -0.246696 13 V 0.073945 -0.204921 14 V 0.161309 -0.165104 15 V 0.189909 -0.192036 16 V 0.213419 -0.227122 17 V 0.215577 -0.130126 18 V 0.215919 -0.165459 19 V 0.230050 -0.221622 20 V 0.232712 -0.178915 21 V 0.234038 -0.179232 22 V 0.244739 -0.191802 Total kinetic energy from orbitals=-1.311500451680D+01 Exact polarizability: 52.694 0.001 38.973 0.008 -0.001 6.698 Approx polarizability: 31.947 0.000 31.706 0.003 -0.001 4.226 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -82.4663 -0.1132 -0.0152 -0.0009 5.9172 6.1103 Low frequencies --- 6.9552 283.3485 479.2797 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 1.6623051 1.5549333 6.0237108 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -82.4642 283.3485 479.2797 Red. masses -- 1.5044 2.5507 1.1349 Frc consts -- 0.0060 0.1207 0.1536 IR Inten -- 0.0000 0.5848 7.9502 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 1 0.00 0.00 0.50 -0.11 -0.03 0.00 0.00 0.00 0.22 3 6 0.00 0.00 -0.08 0.24 0.07 0.00 0.00 0.00 0.04 4 1 0.00 0.00 0.11 0.23 0.35 0.00 0.00 0.00 0.54 5 1 0.00 0.00 -0.46 0.49 -0.02 0.00 0.00 0.00 -0.39 6 6 0.00 0.00 -0.13 0.00 -0.10 0.00 0.00 0.00 -0.07 7 6 0.00 0.00 0.08 -0.24 0.07 0.00 0.00 0.00 0.04 8 1 0.00 0.00 0.46 -0.49 -0.02 0.00 0.00 0.00 -0.39 9 1 0.00 0.00 -0.11 -0.23 0.35 0.00 0.00 0.00 0.54 10 1 0.00 0.00 -0.50 0.11 -0.03 0.00 0.00 0.00 0.22 4 5 6 A A A Frequencies -- 559.2340 680.7665 910.4223 Red. masses -- 2.3531 1.3047 1.5089 Frc consts -- 0.4336 0.3563 0.7369 IR Inten -- 0.1813 0.0000 4.4342 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 1 0.04 0.20 0.00 0.00 0.00 0.12 -0.03 0.05 0.00 3 6 -0.08 0.06 0.00 0.00 0.00 -0.01 0.12 0.02 0.00 4 1 -0.08 -0.35 0.00 0.00 0.00 -0.56 0.11 -0.55 0.00 5 1 -0.48 0.19 0.00 0.00 0.00 0.40 -0.37 0.16 0.00 6 6 0.13 -0.19 0.00 0.00 0.00 -0.12 -0.08 0.01 0.00 7 6 -0.08 -0.06 0.00 0.00 0.00 0.01 -0.12 0.02 0.00 8 1 -0.48 -0.19 0.00 0.00 0.00 -0.40 0.37 0.16 0.00 9 1 -0.08 0.35 0.00 0.00 0.00 0.56 -0.11 -0.55 0.00 10 1 0.04 -0.20 0.00 0.00 0.00 -0.12 0.03 0.05 0.00 7 8 9 A A A Frequencies -- 937.5497 985.4587 1042.0144 Red. masses -- 1.1598 1.4441 1.3553 Frc consts -- 0.6007 0.8263 0.8670 IR Inten -- 40.4977 0.0000 0.0001 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 1 0.00 0.00 -0.62 0.00 0.00 0.66 0.00 0.00 -0.02 3 6 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 0.12 4 1 0.00 0.00 0.21 0.00 0.00 -0.06 0.00 0.00 -0.48 5 1 0.00 0.00 -0.25 0.00 0.00 0.20 0.00 0.00 -0.51 6 6 0.00 0.00 0.08 0.00 0.00 0.14 0.00 0.00 0.04 7 6 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 -0.12 8 1 0.00 0.00 -0.25 0.00 0.00 -0.20 0.00 0.00 0.51 9 1 0.00 0.00 0.21 0.00 0.00 0.06 0.00 0.00 0.48 10 1 0.00 0.00 -0.62 0.00 0.00 -0.66 0.00 0.00 0.02 10 11 12 A A A Frequencies -- 1043.9032 1048.9533 1132.5663 Red. masses -- 1.5815 1.3259 1.7301 Frc consts -- 1.0154 0.8595 1.3076 IR Inten -- 28.3945 157.5128 0.2496 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 1 0.23 -0.01 0.00 0.00 0.00 -0.05 0.57 -0.13 0.00 3 6 -0.12 -0.04 0.00 0.00 0.00 0.12 0.02 -0.07 0.00 4 1 -0.09 0.50 0.00 0.00 0.00 -0.47 0.04 0.02 0.00 5 1 0.37 -0.17 0.00 0.00 0.00 -0.51 0.31 -0.15 0.00 6 6 0.07 -0.08 0.00 0.00 0.00 -0.03 -0.14 0.09 0.00 7 6 -0.12 0.04 0.00 0.00 0.00 0.12 -0.02 -0.07 0.00 8 1 0.37 0.17 0.00 0.00 0.00 -0.51 -0.31 -0.15 0.00 9 1 -0.09 -0.50 0.00 0.00 0.00 -0.47 -0.04 0.02 0.00 10 1 0.23 0.01 0.00 0.00 0.00 -0.05 -0.57 -0.13 0.00 13 14 15 A A A Frequencies -- 1268.5575 1299.3312 1330.9012 Red. masses -- 1.1188 1.2656 1.1002 Frc consts -- 1.0608 1.2589 1.1482 IR Inten -- 0.5102 0.0088 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 1 0.58 -0.28 0.00 0.52 -0.30 0.00 0.19 -0.07 0.00 3 6 0.01 0.06 0.00 0.02 0.05 0.00 -0.02 0.04 0.00 4 1 0.00 0.10 0.00 0.00 0.11 0.00 0.00 -0.49 0.00 5 1 -0.22 0.14 0.00 -0.30 0.16 0.00 0.45 -0.14 0.00 6 6 -0.04 0.02 0.00 0.08 -0.05 0.00 -0.03 -0.03 0.00 7 6 0.01 -0.06 0.00 -0.02 0.05 0.00 -0.02 -0.04 0.00 8 1 -0.22 -0.14 0.00 0.30 0.16 0.00 0.45 0.14 0.00 9 1 0.00 -0.10 0.00 0.00 0.11 0.00 0.00 0.49 0.00 10 1 0.58 0.28 0.00 -0.52 -0.30 0.00 0.19 0.07 0.00 16 17 18 A A A Frequencies -- 1351.4654 1774.5284 1778.2841 Red. masses -- 1.2885 9.0282 8.1755 Frc consts -- 1.3866 16.7501 15.2323 IR Inten -- 31.9785 0.2076 0.1443 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 1 0.11 -0.08 0.00 -0.04 0.22 0.00 -0.29 -0.05 0.00 3 6 -0.02 0.07 0.00 0.22 -0.30 0.00 -0.22 0.31 0.00 4 1 -0.01 -0.53 0.00 0.19 -0.01 0.00 -0.20 -0.05 0.00 5 1 0.42 -0.11 0.00 -0.11 -0.18 0.00 0.12 0.18 0.00 6 6 0.09 -0.01 0.00 0.36 0.31 0.00 0.24 0.34 0.00 7 6 0.02 0.07 0.00 -0.23 -0.31 0.00 -0.22 -0.31 0.00 8 1 -0.42 -0.11 0.00 0.12 -0.19 0.00 0.12 -0.18 0.00 9 1 0.01 -0.53 0.00 -0.19 -0.01 0.00 -0.20 0.05 0.00 10 1 -0.11 -0.08 0.00 0.03 0.22 0.00 -0.29 0.04 0.00 19 20 21 A A A Frequencies -- 2719.7473 2722.3561 2744.8175 Red. masses -- 1.0798 1.0848 1.0820 Frc consts -- 4.7060 4.7370 4.8030 IR Inten -- 31.7262 1.2238 48.1506 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 1 0.16 0.36 0.00 -0.13 -0.28 0.00 0.24 0.54 0.00 3 6 0.04 0.03 0.00 -0.04 -0.03 0.00 -0.03 -0.02 0.00 4 1 -0.39 0.01 0.00 0.43 -0.01 0.00 0.30 -0.01 0.00 5 1 -0.13 -0.42 0.00 0.14 0.44 0.00 0.07 0.24 0.00 6 6 -0.01 0.02 0.00 0.00 0.02 0.00 -0.02 0.04 0.00 7 6 0.04 -0.03 0.00 0.04 -0.03 0.00 -0.03 0.02 0.00 8 1 -0.13 0.42 0.00 -0.14 0.44 0.00 0.07 -0.24 0.00 9 1 -0.39 -0.01 0.00 -0.43 -0.01 0.00 0.30 0.01 0.00 10 1 0.16 -0.36 0.00 0.13 -0.29 0.00 0.23 -0.54 0.00 22 23 24 A A A Frequencies -- 2754.3009 2782.6948 2789.2501 Red. masses -- 1.0849 1.0552 1.0544 Frc consts -- 4.8492 4.8142 4.8331 IR Inten -- 134.3951 141.9304 73.8399 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 1 0.26 0.58 0.00 0.02 0.04 0.00 -0.01 -0.02 0.00 3 6 -0.02 -0.02 0.00 0.03 -0.04 0.00 -0.03 0.04 0.00 4 1 0.22 0.00 0.00 -0.50 -0.02 0.00 0.51 0.02 0.00 5 1 0.06 0.20 0.00 0.18 0.46 0.00 -0.17 -0.46 0.00 6 6 0.02 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.03 -0.02 0.00 0.03 0.04 0.00 0.03 0.04 0.00 8 1 -0.06 0.20 0.00 0.18 -0.46 0.00 0.17 -0.46 0.00 9 1 -0.23 0.00 0.00 -0.50 0.02 0.00 -0.51 0.02 0.00 10 1 -0.26 0.58 0.00 0.02 -0.04 0.00 0.01 -0.02 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 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 -- 87.17900 307.75034 394.92926 X 1.00000 0.00000 -0.00002 Y 0.00000 1.00000 0.00001 Z 0.00002 -0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.99352 0.28144 0.21931 Rotational constants (GHZ): 20.70156 5.86430 4.56978 1 imaginary frequencies ignored. Zero-point vibrational energy 205875.7 (Joules/Mol) 49.20548 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 407.67 689.58 804.61 979.47 1309.89 (Kelvin) 1348.92 1417.85 1499.22 1501.94 1509.21 1629.51 1825.17 1869.45 1914.87 1944.45 2553.15 2558.55 3913.10 3916.86 3949.18 3962.82 4003.67 4013.10 Zero-point correction= 0.078414 (Hartree/Particle) Thermal correction to Energy= 0.082531 Thermal correction to Enthalpy= 0.083475 Thermal correction to Gibbs Free Energy= 0.052309 Sum of electronic and zero-point Energies= 0.125328 Sum of electronic and thermal Energies= 0.129445 Sum of electronic and thermal Enthalpies= 0.130389 Sum of electronic and thermal Free Energies= 0.099223 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 51.789 14.153 65.594 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 23.875 Vibrational 50.011 8.191 3.834 Vibration 1 0.682 1.705 1.513 Vibration 2 0.836 1.296 0.712 Vibration 3 0.915 1.120 0.525 Q Log10(Q) Ln(Q) Total Bot 0.869901D-24 -24.060530 -55.401418 Total V=0 0.101693D+13 12.007291 27.647809 Vib (Bot) 0.151163D-35 -35.820554 -82.479873 Vib (Bot) 1 0.677331D+00 -0.169199 -0.389596 Vib (Bot) 2 0.349170D+00 -0.456964 -1.052197 Vib (Bot) 3 0.278128D+00 -0.555756 -1.279675 Vib (V=0) 0.176713D+01 0.247268 0.569355 Vib (V=0) 1 0.134189D+01 0.127717 0.294078 Vib (V=0) 2 0.110985D+01 0.045265 0.104227 Vib (V=0) 3 0.107215D+01 0.030255 0.069665 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.368478D+05 4.566411 10.514551 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000072179 -0.000169889 -0.000016221 2 1 -0.000005597 0.000000773 0.000006260 3 6 0.000000369 -0.000004661 0.000002061 4 1 0.000001810 -0.000000259 -0.000001975 5 1 0.000005116 0.000000315 -0.000000083 6 6 -0.000096625 0.000150143 0.000007202 7 6 0.000010604 0.000013077 0.000006705 8 1 0.000003440 0.000000420 -0.000001607 9 1 0.000001881 0.000001325 -0.000002401 10 1 0.000006823 0.000008757 0.000000059 ------------------------------------------------------------------- Cartesian Forces: Max 0.000169889 RMS 0.000047214 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000188186 RMS 0.000033377 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00095 0.01859 0.02024 0.02609 0.02669 Eigenvalues --- 0.04663 0.04663 0.08556 0.08612 0.10520 Eigenvalues --- 0.10524 0.11163 0.11550 0.13746 0.16948 Eigenvalues --- 0.26848 0.26926 0.27686 0.27892 0.28078 Eigenvalues --- 0.28148 0.42996 0.77070 0.78356 Eigenvectors required to have negative eigenvalues: D7 D5 D8 D6 D2 1 -0.51728 -0.49950 -0.49948 -0.48171 -0.02237 D11 D1 D12 D10 D3 1 -0.02235 -0.01126 -0.01125 0.00755 0.00752 Angle between quadratic step and forces= 82.15 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00092081 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06847 0.00000 0.00000 0.00003 0.00003 2.06849 R2 2.52331 -0.00001 0.00000 0.00004 0.00004 2.52334 R3 2.77526 -0.00019 0.00000 -0.00050 -0.00050 2.77476 R4 2.04159 0.00000 0.00000 -0.00001 -0.00001 2.04158 R5 2.04229 0.00000 0.00000 -0.00002 -0.00002 2.04228 R6 2.52334 -0.00002 0.00000 0.00000 0.00000 2.52334 R7 2.06840 0.00001 0.00000 0.00009 0.00009 2.06849 R8 2.04229 0.00000 0.00000 -0.00001 -0.00001 2.04228 R9 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 A1 2.10131 0.00000 0.00000 -0.00016 -0.00016 2.10116 A2 1.99513 0.00001 0.00000 0.00014 0.00014 1.99527 A3 2.18675 -0.00001 0.00000 0.00001 0.00001 2.18676 A4 2.14752 0.00000 0.00000 -0.00001 -0.00001 2.14751 A5 2.16102 0.00000 0.00000 -0.00003 -0.00003 2.16099 A6 1.97465 0.00000 0.00000 0.00004 0.00004 1.97469 A7 2.18657 0.00001 0.00000 0.00018 0.00018 2.18676 A8 1.99534 -0.00002 0.00000 -0.00007 -0.00007 1.99527 A9 2.10127 0.00000 0.00000 -0.00012 -0.00012 2.10116 A10 2.16098 0.00000 0.00000 0.00001 0.00001 2.16099 A11 2.14754 0.00000 0.00000 -0.00003 -0.00003 2.14751 A12 1.97466 0.00000 0.00000 0.00002 0.00002 1.97469 D1 -0.00015 0.00000 0.00000 0.00015 0.00015 0.00000 D2 3.14144 0.00000 0.00000 0.00015 0.00015 3.14159 D3 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.13999 0.00000 0.00000 0.00160 0.00160 3.14159 D6 -0.00162 0.00000 0.00000 0.00162 0.00162 0.00000 D7 -0.00175 0.00000 0.00000 0.00174 0.00174 -0.00001 D8 3.13982 0.00000 0.00000 0.00176 0.00176 3.14159 D9 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D10 -3.14155 0.00000 0.00000 -0.00004 -0.00004 -3.14159 D11 3.14154 0.00000 0.00000 0.00005 0.00005 3.14159 D12 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 Item Value Threshold Converged? Maximum Force 0.000188 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.002639 0.001800 NO RMS Displacement 0.000921 0.001200 YES Predicted change in Energy=-4.481825D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-284|Freq|RPM6|ZDO|C4H6|DZ1814|28-Feb-2017|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||butad ieneMOs||0,1|C,-3.2496053506,0.6060504727,0.1834272792|H,-2.4463239931 ,1.3397924064,0.0630996261|C,-4.5091486562,1.0078095403,0.3707919252|H ,-4.7954114969,2.0487129184,0.4127131021|H,-5.3436380407,0.3325009294, 0.4955807321|C,-2.80588451,-0.7923988014,0.1182927191|C,-3.5991781442, -1.8596840751,0.2391415368|H,-4.6662628485,-1.8008141348,0.3999221648| H,-3.2333066622,-2.874777633,0.1853018408|H,-1.7305830976,-0.917136032 9,-0.043598706||Version=EM64W-G09RevD.01|State=1-A|HF=0.0469142|RMSD=6 .386e-010|RMSF=4.721e-005|ZeroPoint=0.0784139|Thermal=0.0825307|Dipole 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00000006|||@ WE'RE IN THE POSITION OF A VISITOR FROM ANOTHER DIMENSION WHO COMES TO EARTH AND SEES A CHESS MATCH. ASSUMING HE KNOWS IT'S A GAME, HE'S GOT TWO PROBLEMS: FIRST, FIGURE OUT THE RULES, AND SECOND, FIGURE OUT HOW TO WIN. NINETY PERCENT OF SCIENCE (INCLUDING VIRTUALLY ALL OF CHEMISRY) IS IN THAT SECOND CATEGORY. THEY'RE TRYING TO APPLY THE LAWS THAT ARE ALREADY KNOWN. -- SHELDON GLASHOW, 1979 Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 28 14:45:46 2017.