Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7132. 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 21-Mar-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State St ructures\Exercise 1 Attempt 2\Straight\lb3714_ex1_ts_pm6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-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=1,25=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=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-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=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.99057 0.69645 -0.02209 H -1.05996 -0.379 -0.116 H -1.40268 1.07309 0.90803 C -0.19427 1.43771 -0.83185 H 0.39629 0.96869 -1.61917 C -0.2525 2.87717 -0.83066 H 0.29785 3.39374 -1.61726 C -1.1075 3.55012 -0.02035 H -1.26049 4.61739 -0.1108 H -1.48438 3.14049 0.91105 C -2.95112 1.37917 -0.79114 H -2.70799 0.81639 -1.68371 H -3.3827 0.78475 0.00369 C -3.00066 2.73413 -0.78853 H -3.47943 3.29111 0.0069 H -2.80489 3.31575 -1.68099 Add virtual bond connecting atoms C11 and C1 Dist= 4.18D+00. Add virtual bond connecting atoms C11 and H3 Dist= 4.38D+00. Add virtual bond connecting atoms H13 and H3 Dist= 4.15D+00. Add virtual bond connecting atoms C14 and C8 Dist= 4.16D+00. Add virtual bond connecting atoms C14 and H10 Dist= 4.37D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0818 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0848 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3562 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.2139 calculate D2E/DX2 analytically ! ! R5 R(3,11) 2.3192 calculate D2E/DX2 analytically ! ! R6 R(3,13) 2.1958 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.0902 calculate D2E/DX2 analytically ! ! R8 R(4,6) 1.4406 calculate D2E/DX2 analytically ! ! R9 R(6,7) 1.0902 calculate D2E/DX2 analytically ! ! R10 R(6,8) 1.3566 calculate D2E/DX2 analytically ! ! R11 R(8,9) 1.082 calculate D2E/DX2 analytically ! ! R12 R(8,10) 1.0851 calculate D2E/DX2 analytically ! ! R13 R(8,14) 2.2 calculate D2E/DX2 analytically ! ! R14 R(10,14) 2.3136 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0828 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0823 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.3559 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.0827 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.0831 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.2802 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.952 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 102.6865 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 123.0405 calculate D2E/DX2 analytically ! ! A5 A(4,1,11) 98.2792 calculate D2E/DX2 analytically ! ! A6 A(1,3,13) 86.7812 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 120.9375 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 121.4601 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 116.8935 calculate D2E/DX2 analytically ! ! A10 A(4,6,7) 116.9017 calculate D2E/DX2 analytically ! ! A11 A(4,6,8) 121.4396 calculate D2E/DX2 analytically ! ! A12 A(7,6,8) 120.9359 calculate D2E/DX2 analytically ! ! A13 A(6,8,9) 121.9031 calculate D2E/DX2 analytically ! ! A14 A(6,8,10) 122.9801 calculate D2E/DX2 analytically ! ! A15 A(6,8,14) 98.6144 calculate D2E/DX2 analytically ! ! A16 A(9,8,10) 113.2685 calculate D2E/DX2 analytically ! ! A17 A(9,8,14) 102.4152 calculate D2E/DX2 analytically ! ! A18 A(1,11,12) 85.8268 calculate D2E/DX2 analytically ! ! A19 A(1,11,13) 85.9087 calculate D2E/DX2 analytically ! ! A20 A(1,11,14) 109.8685 calculate D2E/DX2 analytically ! ! A21 A(3,11,12) 112.6703 calculate D2E/DX2 analytically ! ! A22 A(3,11,14) 98.9097 calculate D2E/DX2 analytically ! ! A23 A(12,11,13) 114.1698 calculate D2E/DX2 analytically ! ! A24 A(12,11,14) 121.95 calculate D2E/DX2 analytically ! ! A25 A(13,11,14) 122.1997 calculate D2E/DX2 analytically ! ! A26 A(8,14,11) 109.87 calculate D2E/DX2 analytically ! ! A27 A(8,14,15) 86.1692 calculate D2E/DX2 analytically ! ! A28 A(8,14,16) 86.1582 calculate D2E/DX2 analytically ! ! A29 A(10,14,11) 98.8003 calculate D2E/DX2 analytically ! ! A30 A(10,14,15) 70.108 calculate D2E/DX2 analytically ! ! A31 A(10,14,16) 113.1118 calculate D2E/DX2 analytically ! ! A32 A(11,14,15) 122.1194 calculate D2E/DX2 analytically ! ! A33 A(11,14,16) 121.9007 calculate D2E/DX2 analytically ! ! A34 A(15,14,16) 114.1451 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,13) -77.2794 calculate D2E/DX2 analytically ! ! D2 D(4,1,3,13) 117.4588 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,5) 0.8323 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,6) 170.8849 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,5) 164.8454 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,6) -25.102 calculate D2E/DX2 analytically ! ! D7 D(11,1,4,5) -109.7968 calculate D2E/DX2 analytically ! ! D8 D(11,1,4,6) 60.2558 calculate D2E/DX2 analytically ! ! D9 D(2,1,11,12) -55.0153 calculate D2E/DX2 analytically ! ! D10 D(2,1,11,13) 59.6173 calculate D2E/DX2 analytically ! ! D11 D(2,1,11,14) -177.5494 calculate D2E/DX2 analytically ! ! D12 D(4,1,11,12) 70.5 calculate D2E/DX2 analytically ! ! D13 D(4,1,11,13) -174.8673 calculate D2E/DX2 analytically ! ! D14 D(4,1,11,14) -52.034 calculate D2E/DX2 analytically ! ! D15 D(1,3,11,13) 122.5677 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,7) -170.4172 calculate D2E/DX2 analytically ! ! D17 D(1,4,6,8) -0.0734 calculate D2E/DX2 analytically ! ! D18 D(5,4,6,7) 0.0196 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,8) 170.3634 calculate D2E/DX2 analytically ! ! D20 D(4,6,8,9) -171.1047 calculate D2E/DX2 analytically ! ! D21 D(4,6,8,10) 25.4231 calculate D2E/DX2 analytically ! ! D22 D(4,6,8,14) -60.5901 calculate D2E/DX2 analytically ! ! D23 D(7,6,8,9) -1.1481 calculate D2E/DX2 analytically ! ! D24 D(7,6,8,10) -164.6203 calculate D2E/DX2 analytically ! ! D25 D(7,6,8,14) 109.3665 calculate D2E/DX2 analytically ! ! D26 D(6,8,14,11) 52.1314 calculate D2E/DX2 analytically ! ! D27 D(6,8,14,15) 174.9791 calculate D2E/DX2 analytically ! ! D28 D(6,8,14,16) -70.4773 calculate D2E/DX2 analytically ! ! D29 D(9,8,14,11) 177.6286 calculate D2E/DX2 analytically ! ! D30 D(9,8,14,15) -59.5237 calculate D2E/DX2 analytically ! ! D31 D(9,8,14,16) 55.0199 calculate D2E/DX2 analytically ! ! D32 D(1,11,14,8) -0.0322 calculate D2E/DX2 analytically ! ! D33 D(1,11,14,10) -26.2729 calculate D2E/DX2 analytically ! ! D34 D(1,11,14,15) -98.2538 calculate D2E/DX2 analytically ! ! D35 D(1,11,14,16) 98.076 calculate D2E/DX2 analytically ! ! D36 D(3,11,14,8) 26.1436 calculate D2E/DX2 analytically ! ! D37 D(3,11,14,10) -0.0972 calculate D2E/DX2 analytically ! ! D38 D(3,11,14,15) -72.078 calculate D2E/DX2 analytically ! ! D39 D(3,11,14,16) 124.2518 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,8) -97.7435 calculate D2E/DX2 analytically ! ! D41 D(12,11,14,10) -123.9843 calculate D2E/DX2 analytically ! ! D42 D(12,11,14,15) 164.0349 calculate D2E/DX2 analytically ! ! D43 D(12,11,14,16) 0.3647 calculate D2E/DX2 analytically ! ! D44 D(13,11,14,8) 97.895 calculate D2E/DX2 analytically ! ! D45 D(13,11,14,10) 71.6543 calculate D2E/DX2 analytically ! ! D46 D(13,11,14,15) -0.3265 calculate D2E/DX2 analytically ! ! D47 D(13,11,14,16) -163.9967 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 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 -0.990568 0.696450 -0.022086 2 1 0 -1.059958 -0.378998 -0.116000 3 1 0 -1.402685 1.073086 0.908034 4 6 0 -0.194275 1.437711 -0.831846 5 1 0 0.396287 0.968694 -1.619166 6 6 0 -0.252502 2.877169 -0.830660 7 1 0 0.297847 3.393743 -1.617260 8 6 0 -1.107496 3.550120 -0.020346 9 1 0 -1.260491 4.617393 -0.110799 10 1 0 -1.484384 3.140488 0.911046 11 6 0 -2.951116 1.379172 -0.791141 12 1 0 -2.707991 0.816390 -1.683706 13 1 0 -3.382699 0.784753 0.003688 14 6 0 -3.000657 2.734127 -0.788530 15 1 0 -3.479433 3.291112 0.006899 16 1 0 -2.804886 3.315751 -1.680993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081769 0.000000 3 H 1.084813 1.809601 0.000000 4 C 1.356194 2.135948 2.149509 0.000000 5 H 2.132639 2.489263 3.103859 1.090235 0.000000 6 C 2.440096 3.430065 2.756935 1.440636 2.164474 7 H 3.388212 4.281471 3.828102 2.164514 2.427047 8 C 2.856065 3.930570 2.661714 2.440241 3.388414 9 H 3.931224 5.000416 3.690576 3.430321 4.281716 10 H 2.662313 3.690765 2.069018 2.757082 3.828261 11 C 2.213889 2.668980 2.319164 2.757763 3.472639 12 H 2.392678 2.569566 2.913217 2.725889 3.108682 13 H 2.393899 2.600724 2.195776 3.360137 4.116822 14 C 2.963110 3.729632 2.861975 3.091658 3.917389 15 H 3.595492 4.397576 3.169316 3.864046 4.801970 16 H 3.592278 4.375517 3.701186 3.326165 3.969888 6 7 8 9 10 6 C 0.000000 7 H 1.090171 0.000000 8 C 1.356645 2.132974 0.000000 9 H 2.136029 2.489008 1.081971 0.000000 10 H 2.149514 3.103678 1.085050 1.809846 0.000000 11 C 3.086758 3.911103 2.950606 3.715798 2.854992 12 H 3.317216 3.960079 3.577937 4.360839 3.692070 13 H 3.856485 4.793821 3.581114 4.382465 3.158542 14 C 2.752198 3.464392 2.200002 2.652204 2.313606 15 H 3.359455 4.112939 2.386192 2.587775 2.195539 16 H 2.725818 3.104367 2.386171 2.558307 2.914294 11 12 13 14 15 11 C 0.000000 12 H 1.082823 0.000000 13 H 1.082290 1.817562 0.000000 14 C 1.355863 2.136518 2.138603 0.000000 15 H 2.138107 3.094756 2.508227 1.082666 0.000000 16 H 2.136249 2.501240 3.094829 1.083099 1.817856 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 0.484824 -1.413788 0.514999 2 1 0 0.415433 -2.489235 0.421085 3 1 0 0.072707 -1.037151 1.445119 4 6 0 1.281117 -0.672527 -0.294761 5 1 0 1.871679 -1.141545 -1.082081 6 6 0 1.222892 0.766931 -0.293575 7 1 0 1.773241 1.283504 -1.080175 8 6 0 0.367898 1.439883 0.516739 9 1 0 0.214904 2.507156 0.426286 10 1 0 -0.008990 1.030251 1.448131 11 6 0 -1.475724 -0.731064 -0.254056 12 1 0 -1.232599 -1.293846 -1.146621 13 1 0 -1.907307 -1.325482 0.540773 14 6 0 -1.525263 0.623891 -0.251445 15 1 0 -2.004039 1.180877 0.543984 16 1 0 -1.329492 1.205515 -1.143908 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3360741 3.7657048 2.3998946 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.6088165606 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.108153093442 A.U. after 15 cycles NFock= 14 Conv=0.54D-08 -V/T= 1.0051 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.61D-02 Max=1.17D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.53D-03 Max=3.04D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.40D-04 Max=4.76D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=7.49D-05 Max=6.67D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.25D-05 Max=1.23D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.40D-06 Max=2.19D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=4.75D-07 Max=3.74D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 42 RMS=7.22D-08 Max=8.04D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 4 RMS=1.48D-08 Max=1.26D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.11D-09 Max=9.59D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.05867 -0.95795 -0.93348 -0.80524 -0.75247 Alpha occ. eigenvalues -- -0.66045 -0.62072 -0.58876 -0.53682 -0.51516 Alpha occ. eigenvalues -- -0.50767 -0.46083 -0.45516 -0.43928 -0.42897 Alpha occ. eigenvalues -- -0.33587 -0.33337 Alpha virt. eigenvalues -- 0.01642 0.03824 0.09236 0.17660 0.19504 Alpha virt. eigenvalues -- 0.20992 0.21537 0.21697 0.21985 0.22174 Alpha virt. eigenvalues -- 0.22884 0.23607 0.23720 0.23873 0.24637 Alpha virt. eigenvalues -- 0.24642 0.24901 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.283920 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.861729 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.847095 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.140365 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.863048 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.142583 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862898 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.281730 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.861912 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.847173 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.288357 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854467 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.861542 0.000000 0.000000 0.000000 14 C 0.000000 4.287088 0.000000 0.000000 15 H 0.000000 0.000000 0.861556 0.000000 16 H 0.000000 0.000000 0.000000 0.854536 Mulliken charges: 1 1 C -0.283920 2 H 0.138271 3 H 0.152905 4 C -0.140365 5 H 0.136952 6 C -0.142583 7 H 0.137102 8 C -0.281730 9 H 0.138088 10 H 0.152827 11 C -0.288357 12 H 0.145533 13 H 0.138458 14 C -0.287088 15 H 0.138444 16 H 0.145464 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007255 4 C -0.003413 6 C -0.005481 8 C 0.009186 11 C -0.004367 14 C -0.003180 APT charges: 1 1 C -0.283920 2 H 0.138271 3 H 0.152905 4 C -0.140365 5 H 0.136952 6 C -0.142583 7 H 0.137102 8 C -0.281730 9 H 0.138088 10 H 0.152827 11 C -0.288357 12 H 0.145533 13 H 0.138458 14 C -0.287088 15 H 0.138444 16 H 0.145464 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.007255 4 C -0.003413 6 C -0.005481 8 C 0.009186 11 C -0.004367 14 C -0.003180 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3119 Y= -0.0030 Z= 0.1312 Tot= 0.3384 N-N= 1.436088165606D+02 E-N=-2.451956001941D+02 KE=-2.102398057165D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 39.408 -0.591 56.788 -12.612 -0.502 26.013 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 0.017942176 -0.006232387 0.007040046 2 1 -0.000003855 -0.000012245 0.000008296 3 1 -0.000009067 -0.000014923 -0.000008520 4 6 0.000010160 0.000003024 -0.000000386 5 1 -0.000003106 0.000002966 -0.000006098 6 6 0.000007538 0.000030692 -0.000008107 7 1 0.000003965 -0.000001449 0.000010303 8 6 0.018063100 0.007759468 0.007335515 9 1 -0.000010096 0.000012208 -0.000010441 10 1 0.000034023 0.000008439 0.000025752 11 6 -0.017940300 0.006265083 -0.007029778 12 1 -0.000012545 -0.000010191 -0.000004669 13 1 0.000002341 0.000002377 -0.000001989 14 6 -0.018136335 -0.007806723 -0.007333047 15 1 0.000024938 -0.000003314 -0.000022352 16 1 0.000027063 -0.000003026 0.000005474 ------------------------------------------------------------------- Cartesian Forces: Max 0.018136335 RMS 0.005959580 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017085038 RMS 0.002571458 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01583 0.00168 0.00602 0.00846 0.01036 Eigenvalues --- 0.01170 0.01310 0.01495 0.01624 0.01872 Eigenvalues --- 0.02107 0.02288 0.02541 0.02644 0.03103 Eigenvalues --- 0.03397 0.04020 0.04267 0.04504 0.05448 Eigenvalues --- 0.05854 0.06011 0.06612 0.08073 0.09136 Eigenvalues --- 0.10755 0.10974 0.12140 0.21819 0.22678 Eigenvalues --- 0.25047 0.26077 0.26438 0.27084 0.27244 Eigenvalues --- 0.27341 0.27686 0.27912 0.40327 0.60525 Eigenvalues --- 0.61952 0.69688 Eigenvectors required to have negative eigenvalues: R13 R4 D21 D6 D24 1 0.52499 0.48844 -0.24842 0.21854 -0.19431 D47 D42 D5 A6 D2 1 -0.18443 0.17990 0.16888 0.15637 -0.13793 RFO step: Lambda0=1.445928280D-02 Lambda=-4.01925044D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.612 Iteration 1 RMS(Cart)= 0.02621110 RMS(Int)= 0.00147028 Iteration 2 RMS(Cart)= 0.00113915 RMS(Int)= 0.00086760 Iteration 3 RMS(Cart)= 0.00000164 RMS(Int)= 0.00086759 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00086759 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04425 0.00001 0.00000 0.00127 0.00127 2.04552 R2 2.05000 0.00000 0.00000 0.00002 0.00062 2.05062 R3 2.56283 0.00074 0.00000 0.02316 0.02325 2.58608 R4 4.18364 0.01492 0.00000 -0.15974 -0.16009 4.02355 R5 4.38259 0.00369 0.00000 -0.01388 -0.01391 4.36868 R6 4.14942 0.00189 0.00000 0.07021 0.07007 4.21949 R7 2.06025 0.00000 0.00000 -0.00105 -0.00105 2.05919 R8 2.72241 0.00112 0.00000 -0.03148 -0.03127 2.69114 R9 2.06012 -0.00001 0.00000 -0.00111 -0.00111 2.05901 R10 2.56369 0.00043 0.00000 0.02302 0.02314 2.58683 R11 2.04463 0.00001 0.00000 0.00139 0.00139 2.04602 R12 2.05045 -0.00079 0.00000 -0.00008 0.00036 2.05080 R13 4.15740 0.01709 0.00000 -0.15008 -0.14999 4.00741 R14 4.37208 0.00359 0.00000 -0.00366 -0.00393 4.36815 R15 2.04624 0.00001 0.00000 0.00118 0.00118 2.04742 R16 2.04523 -0.00122 0.00000 0.00004 0.00016 2.04539 R17 2.56221 -0.00112 0.00000 0.02694 0.02672 2.58893 R18 2.04594 -0.00003 0.00000 0.00067 0.00067 2.04661 R19 2.04676 0.00000 0.00000 0.00106 0.00106 2.04782 A1 1.97711 0.00018 0.00000 0.00056 -0.00045 1.97667 A2 2.12846 -0.00022 0.00000 -0.01321 -0.01362 2.11484 A3 1.79222 -0.00005 0.00000 -0.01415 -0.01441 1.77781 A4 2.14746 0.00039 0.00000 -0.01016 -0.01328 2.13419 A5 1.71530 0.00321 0.00000 0.03534 0.03570 1.75099 A6 1.51462 0.00495 0.00000 -0.06322 -0.06284 1.45178 A7 2.11076 -0.00013 0.00000 -0.00743 -0.00727 2.10348 A8 2.11988 0.00025 0.00000 -0.01293 -0.01352 2.10636 A9 2.04018 -0.00003 0.00000 0.01660 0.01675 2.05692 A10 2.04032 0.00012 0.00000 0.01674 0.01688 2.05720 A11 2.11952 -0.00006 0.00000 -0.01314 -0.01369 2.10583 A12 2.11073 0.00002 0.00000 -0.00739 -0.00725 2.10348 A13 2.12761 -0.00004 0.00000 -0.01222 -0.01260 2.11501 A14 2.14641 0.00094 0.00000 -0.00890 -0.01095 2.13546 A15 1.72115 0.00328 0.00000 0.03198 0.03224 1.75339 A16 1.97691 -0.00024 0.00000 -0.00187 -0.00371 1.97320 A17 1.78748 -0.00033 0.00000 -0.01368 -0.01379 1.77370 A18 1.49796 0.00074 0.00000 0.06158 0.06252 1.56048 A19 1.49939 -0.00099 0.00000 0.04584 0.04599 1.54538 A20 1.91757 -0.00047 0.00000 0.00236 0.00217 1.91974 A21 1.96647 -0.00013 0.00000 0.06704 0.06694 2.03341 A22 1.72630 0.00043 0.00000 -0.00077 0.00000 1.72630 A23 1.99264 -0.00028 0.00000 0.00058 -0.00316 1.98948 A24 2.12843 -0.00074 0.00000 -0.01677 -0.01887 2.10955 A25 2.13279 0.00119 0.00000 -0.01147 -0.01236 2.12043 A26 1.91759 -0.00147 0.00000 0.00120 0.00083 1.91842 A27 1.50394 0.00026 0.00000 0.04803 0.04858 1.55252 A28 1.50375 0.00102 0.00000 0.06486 0.06592 1.56967 A29 1.72439 -0.00010 0.00000 -0.00273 -0.00167 1.72272 A30 1.22362 0.00038 0.00000 0.04464 0.04450 1.26811 A31 1.97417 -0.00016 0.00000 0.06928 0.06912 2.04329 A32 2.13139 0.00077 0.00000 -0.01273 -0.01422 2.11716 A33 2.12757 -0.00067 0.00000 -0.01718 -0.01938 2.10819 A34 1.99221 -0.00001 0.00000 -0.00009 -0.00369 1.98852 D1 -1.34878 0.00139 0.00000 -0.01411 -0.01460 -1.36338 D2 2.05004 -0.00005 0.00000 0.08306 0.08269 2.13273 D3 0.01453 0.00035 0.00000 0.00491 0.00457 0.01909 D4 2.98250 0.00098 0.00000 -0.01963 -0.01967 2.96284 D5 2.87710 0.00198 0.00000 -0.09848 -0.09839 2.77871 D6 -0.43811 0.00261 0.00000 -0.12303 -0.12263 -0.56074 D7 -1.91631 -0.00182 0.00000 0.00214 0.00236 -1.91395 D8 1.05166 -0.00119 0.00000 -0.02240 -0.02187 1.02979 D9 -0.96020 -0.00012 0.00000 0.01969 0.01941 -0.94079 D10 1.04052 -0.00037 0.00000 0.00818 0.00862 1.04914 D11 -3.09882 0.00046 0.00000 0.01382 0.01412 -3.08470 D12 1.23046 0.00085 0.00000 0.01407 0.01320 1.24366 D13 -3.05201 0.00060 0.00000 0.00256 0.00242 -3.04959 D14 -0.90816 0.00143 0.00000 0.00820 0.00791 -0.90025 D15 2.13921 0.00018 0.00000 0.01171 0.01346 2.15267 D16 -2.97434 -0.00058 0.00000 0.02721 0.02723 -2.94711 D17 -0.00128 -0.00007 0.00000 0.00154 0.00156 0.00027 D18 0.00034 0.00002 0.00000 0.00146 0.00144 0.00178 D19 2.97340 0.00052 0.00000 -0.02421 -0.02424 2.94916 D20 -2.98634 -0.00040 0.00000 0.02044 0.02028 -2.96606 D21 0.44372 -0.00325 0.00000 0.12134 0.12096 0.56468 D22 -1.05750 0.00154 0.00000 0.02169 0.02115 -1.03635 D23 -0.02004 0.00013 0.00000 -0.00399 -0.00380 -0.02384 D24 -2.87317 -0.00272 0.00000 0.09691 0.09689 -2.77628 D25 1.90881 0.00207 0.00000 -0.00274 -0.00293 1.90588 D26 0.90986 -0.00160 0.00000 -0.00180 -0.00174 0.90812 D27 3.05396 -0.00090 0.00000 0.00329 0.00267 3.05663 D28 -1.23006 -0.00105 0.00000 -0.00858 -0.00788 -1.23794 D29 3.10020 -0.00052 0.00000 -0.00759 -0.00806 3.09215 D30 -1.03888 0.00018 0.00000 -0.00250 -0.00364 -1.04253 D31 0.96028 0.00003 0.00000 -0.01436 -0.01419 0.94609 D32 -0.00056 0.00021 0.00000 -0.00346 -0.00342 -0.00399 D33 -0.45855 0.00090 0.00000 -0.00767 -0.00719 -0.46573 D34 -1.71485 0.00054 0.00000 -0.05927 -0.05883 -1.77368 D35 1.71175 0.00020 0.00000 0.07144 0.07126 1.78301 D36 0.45629 -0.00032 0.00000 0.00285 0.00231 0.45860 D37 -0.00170 0.00037 0.00000 -0.00136 -0.00145 -0.00315 D38 -1.25800 0.00001 0.00000 -0.05296 -0.05310 -1.31110 D39 2.16860 -0.00033 0.00000 0.07775 0.07699 2.24559 D40 -1.70595 -0.00006 0.00000 -0.07519 -0.07499 -1.78093 D41 -2.16393 0.00062 0.00000 -0.07940 -0.07875 -2.24268 D42 2.86295 0.00027 0.00000 -0.13100 -0.13040 2.73255 D43 0.00637 -0.00008 0.00000 -0.00029 -0.00031 0.00606 D44 1.70859 -0.00082 0.00000 0.05098 0.05058 1.75917 D45 1.25060 -0.00013 0.00000 0.04677 0.04682 1.29742 D46 -0.00570 -0.00049 0.00000 -0.00483 -0.00483 -0.01053 D47 -2.86228 -0.00084 0.00000 0.12588 0.12526 -2.73702 Item Value Threshold Converged? Maximum Force 0.017085 0.000450 NO RMS Force 0.002571 0.000300 NO Maximum Displacement 0.084005 0.001800 NO RMS Displacement 0.026386 0.001200 NO Predicted change in Energy= 5.649164D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.023728 0.713344 -0.038021 2 1 0 -1.104411 -0.360250 -0.150125 3 1 0 -1.371280 1.070784 0.925812 4 6 0 -0.182081 1.446906 -0.829411 5 1 0 0.412509 0.962191 -1.603305 6 6 0 -0.238622 2.869871 -0.827268 7 1 0 0.314025 3.402720 -1.600473 8 6 0 -1.136014 3.531528 -0.033061 9 1 0 -1.300086 4.596432 -0.139432 10 1 0 -1.451693 3.147120 0.931470 11 6 0 -2.910068 1.373058 -0.772777 12 1 0 -2.732680 0.823328 -1.689393 13 1 0 -3.385947 0.789876 0.005024 14 6 0 -2.959994 2.742152 -0.772694 15 1 0 -3.486450 3.286004 0.001903 16 1 0 -2.828479 3.302096 -1.691110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082442 0.000000 3 H 1.085140 1.810171 0.000000 4 C 1.368497 2.139611 2.153246 0.000000 5 H 2.138882 2.482263 3.096793 1.089678 0.000000 6 C 2.426914 3.412008 2.755525 1.424089 2.159965 7 H 3.385791 4.274975 3.828876 2.160061 2.442517 8 C 2.820425 3.893667 2.651424 2.426893 3.386013 9 H 3.894231 4.960555 3.683749 3.412553 4.275934 10 H 2.654494 3.686747 2.077901 2.757417 3.830699 11 C 2.129170 2.579234 2.311805 2.729574 3.449363 12 H 2.379000 2.534061 2.958706 2.762965 3.149430 13 H 2.363850 2.559740 2.232855 3.375311 4.128520 14 C 2.899126 3.668199 2.863985 3.065564 3.902814 15 H 3.561625 4.358026 3.199180 3.871978 4.814424 16 H 3.562509 4.331262 3.735032 3.344798 3.998358 6 7 8 9 10 6 C 0.000000 7 H 1.089584 0.000000 8 C 1.368893 2.139155 0.000000 9 H 2.140289 2.482930 1.082707 0.000000 10 H 2.154430 3.097390 1.085239 1.808403 0.000000 11 C 3.062685 3.898638 2.890232 3.658321 2.859828 12 H 3.339449 3.992941 3.553466 4.323311 3.729593 13 H 3.863255 4.805659 3.546872 4.342988 3.186885 14 C 2.724914 3.441041 2.120630 2.568009 2.311524 15 H 3.377732 4.126116 2.363483 2.552917 2.241343 16 H 2.764127 3.145420 2.380379 2.533574 2.966055 11 12 13 14 15 11 C 0.000000 12 H 1.083446 0.000000 13 H 1.082375 1.816295 0.000000 14 C 1.370005 2.138667 2.144216 0.000000 15 H 2.142827 3.081140 2.498152 1.083019 0.000000 16 H 2.138033 2.480619 3.082027 1.083662 1.816447 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 0.426276 -1.401582 0.503131 2 1 0 0.335335 -2.474305 0.390544 3 1 0 0.072161 -1.039991 1.463019 4 6 0 1.284231 -0.677432 -0.279367 5 1 0 1.881940 -1.168841 -1.046607 6 6 0 1.242890 0.746057 -0.278344 7 1 0 1.809535 1.272602 -1.045713 8 6 0 0.344086 1.417644 0.505869 9 1 0 0.192571 2.484191 0.397348 10 1 0 0.013899 1.037089 1.467064 11 6 0 -1.444843 -0.722090 -0.252232 12 1 0 -1.263438 -1.274117 -1.166678 13 1 0 -1.935316 -1.299783 0.520582 14 6 0 -1.480123 0.647460 -0.253178 15 1 0 -2.009082 1.197275 0.515482 16 1 0 -1.332700 1.205532 -1.170318 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4116057 3.8542248 2.4469962 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0948949644 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1 Attempt 2\Straight\lb3714_ex1_ts_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 0.000088 0.005528 0.005398 Ang= 0.89 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.112930418365 A.U. after 15 cycles NFock= 14 Conv=0.67D-08 -V/T= 1.0054 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 0.004152121 -0.005263430 0.005048035 2 1 0.000093111 -0.000176908 0.000207471 3 1 0.000142680 0.000123076 0.000523384 4 6 0.001580624 0.005920927 -0.003130190 5 1 0.000312662 0.000139920 0.000123832 6 6 0.001950549 -0.005756229 -0.002999043 7 1 0.000366929 -0.000105806 0.000163353 8 6 0.003570249 0.005894529 0.005056593 9 1 0.000211366 0.000196620 0.000081351 10 1 0.000202492 -0.000353739 0.000460148 11 6 -0.006511101 -0.002952541 -0.003212519 12 1 0.000567058 -0.000353968 -0.000053358 13 1 -0.000151191 -0.000090806 0.000429471 14 6 -0.007486297 0.002153145 -0.003161388 15 1 0.000244462 0.000176752 0.000415541 16 1 0.000754285 0.000448457 0.000047318 ------------------------------------------------------------------- Cartesian Forces: Max 0.007486297 RMS 0.002782941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005569092 RMS 0.001255486 Search for a saddle point. Step number 2 out of a maximum of 100 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 --- -0.03662 0.00168 0.00611 0.00846 0.01040 Eigenvalues --- 0.01188 0.01318 0.01499 0.01624 0.01871 Eigenvalues --- 0.02106 0.02281 0.02613 0.02669 0.03099 Eigenvalues --- 0.03398 0.04024 0.04276 0.04632 0.05442 Eigenvalues --- 0.05850 0.06092 0.06600 0.08051 0.09173 Eigenvalues --- 0.10749 0.10969 0.12136 0.21793 0.22659 Eigenvalues --- 0.25033 0.26077 0.26435 0.27081 0.27242 Eigenvalues --- 0.27336 0.27685 0.27911 0.40098 0.60515 Eigenvalues --- 0.61941 0.69303 Eigenvectors required to have negative eigenvalues: R13 R4 D21 D6 D24 1 0.54033 0.50281 -0.23794 0.20635 -0.19919 D5 D47 D42 A6 R5 1 0.17096 -0.16933 0.16502 0.16407 0.12572 RFO step: Lambda0=1.072359455D-03 Lambda=-5.82167006D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01296655 RMS(Int)= 0.00035586 Iteration 2 RMS(Cart)= 0.00025455 RMS(Int)= 0.00019852 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00019852 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04552 0.00015 0.00000 -0.00016 -0.00016 2.04535 R2 2.05062 0.00013 0.00000 0.00067 0.00104 2.05165 R3 2.58608 0.00485 0.00000 0.02286 0.02289 2.60897 R4 4.02355 0.00479 0.00000 -0.06736 -0.06732 3.95623 R5 4.36868 0.00161 0.00000 0.03637 0.03607 4.40475 R6 4.21949 0.00092 0.00000 0.09051 0.09063 4.31011 R7 2.05919 0.00002 0.00000 0.00002 0.00002 2.05922 R8 2.69114 -0.00256 0.00000 -0.03049 -0.03046 2.66068 R9 2.05901 0.00002 0.00000 0.00011 0.00011 2.05912 R10 2.58683 0.00469 0.00000 0.02269 0.02270 2.60953 R11 2.04602 0.00015 0.00000 -0.00048 -0.00048 2.04554 R12 2.05080 -0.00006 0.00000 0.00111 0.00139 2.05220 R13 4.00741 0.00557 0.00000 -0.05927 -0.05924 3.94817 R14 4.36815 0.00175 0.00000 0.03104 0.03087 4.39902 R15 2.04742 0.00032 0.00000 0.00007 0.00007 2.04749 R16 2.04539 0.00010 0.00000 0.00101 0.00098 2.04637 R17 2.58893 0.00521 0.00000 0.02526 0.02523 2.61417 R18 2.04661 0.00027 0.00000 0.00044 0.00044 2.04705 R19 2.04782 0.00028 0.00000 0.00002 0.00002 2.04785 A1 1.97667 -0.00009 0.00000 0.00064 0.00010 1.97676 A2 2.11484 0.00020 0.00000 -0.00719 -0.00736 2.10748 A3 1.77781 0.00011 0.00000 0.00058 0.00054 1.77834 A4 2.13419 0.00014 0.00000 -0.00967 -0.01020 2.12399 A5 1.75099 0.00050 0.00000 -0.00366 -0.00370 1.74730 A6 1.45178 0.00150 0.00000 -0.04601 -0.04594 1.40584 A7 2.10348 -0.00008 0.00000 -0.00763 -0.00764 2.09585 A8 2.10636 0.00058 0.00000 -0.00195 -0.00198 2.10438 A9 2.05692 -0.00039 0.00000 0.01068 0.01069 2.06761 A10 2.05720 -0.00038 0.00000 0.01065 0.01066 2.06786 A11 2.10583 0.00057 0.00000 -0.00168 -0.00172 2.10411 A12 2.10348 -0.00007 0.00000 -0.00766 -0.00765 2.09582 A13 2.11501 0.00022 0.00000 -0.00753 -0.00767 2.10734 A14 2.13546 0.00011 0.00000 -0.01135 -0.01175 2.12371 A15 1.75339 0.00044 0.00000 -0.00570 -0.00572 1.74766 A16 1.97320 0.00001 0.00000 0.00317 0.00257 1.97577 A17 1.77370 0.00019 0.00000 0.00709 0.00708 1.78077 A18 1.56048 0.00011 0.00000 0.02322 0.02354 1.58402 A19 1.54538 -0.00031 0.00000 0.02810 0.02805 1.57344 A20 1.91974 -0.00041 0.00000 -0.00149 -0.00150 1.91824 A21 2.03341 -0.00015 0.00000 0.02154 0.02136 2.05477 A22 1.72630 -0.00003 0.00000 -0.00333 -0.00308 1.72322 A23 1.98948 -0.00014 0.00000 0.00104 0.00031 1.98979 A24 2.10955 -0.00012 0.00000 -0.00628 -0.00667 2.10289 A25 2.12043 0.00048 0.00000 -0.01276 -0.01299 2.10744 A26 1.91842 -0.00062 0.00000 0.00219 0.00217 1.92059 A27 1.55252 0.00003 0.00000 0.02034 0.02030 1.57282 A28 1.56967 0.00009 0.00000 0.01697 0.01722 1.58689 A29 1.72272 -0.00018 0.00000 -0.00069 -0.00054 1.72219 A30 1.26811 0.00008 0.00000 0.02195 0.02215 1.29027 A31 2.04329 -0.00024 0.00000 0.01592 0.01579 2.05909 A32 2.11716 0.00039 0.00000 -0.01060 -0.01076 2.10640 A33 2.10819 -0.00009 0.00000 -0.00582 -0.00611 2.10208 A34 1.98852 -0.00010 0.00000 0.00151 0.00111 1.98963 D1 -1.36338 0.00025 0.00000 -0.02683 -0.02685 -1.39024 D2 2.13273 -0.00053 0.00000 0.02256 0.02258 2.15531 D3 0.01909 -0.00005 0.00000 -0.00491 -0.00494 0.01415 D4 2.96284 0.00060 0.00000 0.00277 0.00273 2.96557 D5 2.77871 0.00073 0.00000 -0.05665 -0.05661 2.72209 D6 -0.56074 0.00139 0.00000 -0.04897 -0.04894 -0.60968 D7 -1.91395 -0.00063 0.00000 0.00003 0.00009 -1.91386 D8 1.02979 0.00003 0.00000 0.00772 0.00777 1.03756 D9 -0.94079 0.00003 0.00000 0.00630 0.00626 -0.93453 D10 1.04914 -0.00010 0.00000 0.00595 0.00620 1.05534 D11 -3.08470 0.00021 0.00000 0.00355 0.00369 -3.08102 D12 1.24366 0.00048 0.00000 -0.00272 -0.00294 1.24071 D13 -3.04959 0.00034 0.00000 -0.00307 -0.00301 -3.05260 D14 -0.90025 0.00066 0.00000 -0.00546 -0.00552 -0.90577 D15 2.15267 0.00019 0.00000 0.00767 0.00781 2.16048 D16 -2.94711 -0.00068 0.00000 -0.00921 -0.00926 -2.95636 D17 0.00027 0.00001 0.00000 -0.00247 -0.00245 -0.00218 D18 0.00178 -0.00001 0.00000 -0.00371 -0.00370 -0.00192 D19 2.94916 0.00068 0.00000 0.00303 0.00310 2.95226 D20 -2.96606 -0.00053 0.00000 -0.00246 -0.00243 -2.96849 D21 0.56468 -0.00160 0.00000 0.04623 0.04620 0.61088 D22 -1.03635 0.00011 0.00000 -0.00092 -0.00093 -1.03728 D23 -0.02384 0.00015 0.00000 0.00651 0.00653 -0.01730 D24 -2.77628 -0.00092 0.00000 0.05520 0.05516 -2.72112 D25 1.90588 0.00079 0.00000 0.00805 0.00803 1.91390 D26 0.90812 -0.00075 0.00000 0.00415 0.00418 0.91230 D27 3.05663 -0.00045 0.00000 0.00168 0.00166 3.05829 D28 -1.23794 -0.00055 0.00000 0.00266 0.00277 -1.23517 D29 3.09215 -0.00028 0.00000 -0.00358 -0.00373 3.08841 D30 -1.04253 0.00002 0.00000 -0.00605 -0.00626 -1.04878 D31 0.94609 -0.00008 0.00000 -0.00507 -0.00515 0.94094 D32 -0.00399 0.00007 0.00000 -0.00005 -0.00001 -0.00399 D33 -0.46573 0.00026 0.00000 0.00316 0.00359 -0.46214 D34 -1.77368 0.00027 0.00000 -0.02218 -0.02189 -1.79558 D35 1.78301 -0.00028 0.00000 0.02005 0.02023 1.80324 D36 0.45860 -0.00003 0.00000 -0.00352 -0.00395 0.45466 D37 -0.00315 0.00015 0.00000 -0.00031 -0.00034 -0.00349 D38 -1.31110 0.00016 0.00000 -0.02565 -0.02583 -1.33693 D39 2.24559 -0.00039 0.00000 0.01658 0.01629 2.26189 D40 -1.78093 0.00028 0.00000 -0.02532 -0.02544 -1.80638 D41 -2.24268 0.00046 0.00000 -0.02211 -0.02184 -2.26452 D42 2.73255 0.00047 0.00000 -0.04745 -0.04733 2.68522 D43 0.00606 -0.00008 0.00000 -0.00522 -0.00521 0.00085 D44 1.75917 -0.00036 0.00000 0.02838 0.02811 1.78728 D45 1.29742 -0.00018 0.00000 0.03159 0.03171 1.32913 D46 -0.01053 -0.00016 0.00000 0.00625 0.00622 -0.00431 D47 -2.73702 -0.00072 0.00000 0.04848 0.04835 -2.68868 Item Value Threshold Converged? Maximum Force 0.005569 0.000450 NO RMS Force 0.001255 0.000300 NO Maximum Displacement 0.051455 0.001800 NO RMS Displacement 0.012972 0.001200 NO Predicted change in Energy= 2.545072D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.040340 0.718635 -0.036238 2 1 0 -1.116745 -0.354827 -0.151716 3 1 0 -1.344051 1.066863 0.946216 4 6 0 -0.190694 1.455995 -0.836539 5 1 0 0.403395 0.960912 -1.604248 6 6 0 -0.245013 2.862915 -0.833337 7 1 0 0.310362 3.406077 -1.597439 8 6 0 -1.150905 3.528683 -0.031461 9 1 0 -1.307782 4.594149 -0.140441 10 1 0 -1.427807 3.153545 0.949325 11 6 0 -2.890961 1.364455 -0.771798 12 1 0 -2.730286 0.820134 -1.694746 13 1 0 -3.398564 0.792068 -0.005399 14 6 0 -2.941308 2.746896 -0.771976 15 1 0 -3.492980 3.280117 -0.007277 16 1 0 -2.821318 3.300544 -1.695786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082355 0.000000 3 H 1.085688 1.810614 0.000000 4 C 1.380609 2.146072 2.158673 0.000000 5 H 2.145163 2.480291 3.093487 1.089691 0.000000 6 C 2.421952 3.402703 2.756900 1.407973 2.152291 7 H 3.388818 4.274476 3.831342 2.152405 2.446944 8 C 2.812226 3.885521 2.655883 2.422022 3.388651 9 H 3.886129 4.952675 3.691055 3.403006 4.274491 10 H 2.655231 3.690219 2.088364 2.757070 3.831668 11 C 2.093545 2.547209 2.330893 2.702593 3.421784 12 H 2.369993 2.522893 2.992859 2.755062 3.138147 13 H 2.359568 2.558021 2.280813 3.379648 4.127920 14 C 2.875558 3.651635 2.885468 3.039157 3.881940 15 H 3.546473 4.345132 3.228860 3.862666 4.807367 16 H 3.548555 4.318734 3.761892 3.325786 3.985102 6 7 8 9 10 6 C 0.000000 7 H 1.089640 0.000000 8 C 1.380903 2.145372 0.000000 9 H 2.146335 2.480473 1.082454 0.000000 10 H 2.159017 3.093705 1.085976 1.810342 0.000000 11 C 3.041416 3.885662 2.873982 3.651848 2.881653 12 H 3.330400 3.992757 3.549253 4.322335 3.759304 13 H 3.862483 4.808717 3.541428 4.341132 3.220552 14 C 2.699488 3.418957 2.089281 2.545504 2.327859 15 H 3.377236 4.124305 2.355352 2.553332 2.279484 16 H 2.751851 3.135001 2.369031 2.526520 2.993342 11 12 13 14 15 11 C 0.000000 12 H 1.083483 0.000000 13 H 1.082892 1.816941 0.000000 14 C 1.383358 2.146730 2.148971 0.000000 15 H 2.148647 3.079087 2.489841 1.083251 0.000000 16 H 2.146403 2.482081 3.079460 1.083674 1.817309 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 0.374332 -1.405723 0.507419 2 1 0 0.261215 -2.475930 0.391863 3 1 0 0.070173 -1.045561 1.485422 4 6 0 1.260343 -0.700218 -0.282091 5 1 0 1.846567 -1.217210 -1.041359 6 6 0 1.256228 0.707748 -0.280839 7 1 0 1.840768 1.229724 -1.037919 8 6 0 0.364063 1.406484 0.508276 9 1 0 0.246775 2.476721 0.396282 10 1 0 0.060901 1.042782 1.485598 11 6 0 -1.442093 -0.695291 -0.253377 12 1 0 -1.288657 -1.246238 -1.173621 13 1 0 -1.979970 -1.248175 0.506664 14 6 0 -1.443068 0.688065 -0.255430 15 1 0 -1.985505 1.241654 0.501362 16 1 0 -1.291094 1.235837 -1.178034 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4157451 3.9083845 2.4758882 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.2697788060 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1 Attempt 2\Straight\lb3714_ex1_ts_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999923 0.000353 0.001345 0.012312 Ang= 1.42 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.112578921889 A.U. after 14 cycles NFock= 13 Conv=0.91D-08 -V/T= 1.0054 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 -0.008746188 -0.001287521 0.000696115 2 1 0.000228585 -0.000175556 0.000230769 3 1 0.000537265 -0.000035740 0.000433439 4 6 0.003260528 0.005668761 -0.003400067 5 1 0.000392768 -0.000026803 0.000269005 6 6 0.003628394 -0.005336806 -0.003352394 7 1 0.000367687 0.000054492 0.000250011 8 6 -0.008639536 0.000488422 0.000822174 9 1 0.000161045 0.000147708 0.000143714 10 1 0.000627047 0.000099362 0.000395822 11 6 0.005693457 -0.007893310 0.002190273 12 1 -0.000412668 0.000004787 -0.000413022 13 1 -0.000687540 -0.000003935 -0.000000955 14 6 0.004656552 0.008394558 0.002189166 15 1 -0.000653293 -0.000065970 -0.000081215 16 1 -0.000414104 -0.000032446 -0.000372834 ------------------------------------------------------------------- Cartesian Forces: Max 0.008746188 RMS 0.003099397 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006425687 RMS 0.001241880 Search for a saddle point. Step number 3 out of a maximum of 100 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 --- -0.07880 0.00172 0.00767 0.00884 0.01053 Eigenvalues --- 0.01266 0.01397 0.01513 0.01681 0.01893 Eigenvalues --- 0.02106 0.02325 0.02628 0.02838 0.03202 Eigenvalues --- 0.03388 0.04050 0.04272 0.04751 0.05441 Eigenvalues --- 0.05840 0.06225 0.06603 0.08039 0.09179 Eigenvalues --- 0.10747 0.10972 0.12132 0.21747 0.22625 Eigenvalues --- 0.25011 0.26076 0.26432 0.27076 0.27238 Eigenvalues --- 0.27324 0.27685 0.27907 0.39548 0.60509 Eigenvalues --- 0.61911 0.68129 Eigenvectors required to have negative eigenvalues: R13 R4 D21 D24 D6 1 0.54267 0.50746 -0.22603 -0.20775 0.19652 D5 A6 D47 D42 R8 1 0.17979 0.17949 -0.15279 0.14544 0.13572 RFO step: Lambda0=8.628646973D-04 Lambda=-2.37173371D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00755807 RMS(Int)= 0.00008477 Iteration 2 RMS(Cart)= 0.00006571 RMS(Int)= 0.00004779 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004779 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04535 0.00013 0.00000 -0.00081 -0.00081 2.04454 R2 2.05165 0.00030 0.00000 -0.00047 -0.00038 2.05127 R3 2.60897 0.00569 0.00000 -0.00275 -0.00274 2.60623 R4 3.95623 -0.00375 0.00000 0.04684 0.04685 4.00308 R5 4.40475 -0.00094 0.00000 -0.00002 -0.00005 4.40470 R6 4.31011 -0.00016 0.00000 -0.01866 -0.01867 4.29144 R7 2.05922 0.00004 0.00000 0.00017 0.00017 2.05939 R8 2.66068 -0.00267 0.00000 0.00586 0.00586 2.66655 R9 2.05912 0.00004 0.00000 0.00019 0.00019 2.05931 R10 2.60953 0.00565 0.00000 -0.00275 -0.00276 2.60677 R11 2.04554 0.00011 0.00000 -0.00085 -0.00085 2.04469 R12 2.05220 0.00037 0.00000 -0.00067 -0.00062 2.05157 R13 3.94817 -0.00412 0.00000 0.04777 0.04779 3.99596 R14 4.39902 -0.00061 0.00000 0.00734 0.00730 4.40632 R15 2.04749 0.00029 0.00000 -0.00032 -0.00032 2.04717 R16 2.04637 0.00054 0.00000 -0.00010 -0.00011 2.04626 R17 2.61417 0.00643 0.00000 -0.00385 -0.00385 2.61031 R18 2.04705 0.00024 0.00000 -0.00056 -0.00056 2.04649 R19 2.04785 0.00026 0.00000 -0.00042 -0.00042 2.04743 A1 1.97676 -0.00010 0.00000 0.00185 0.00180 1.97856 A2 2.10748 0.00012 0.00000 0.00399 0.00396 2.11145 A3 1.77834 0.00011 0.00000 0.00541 0.00541 1.78375 A4 2.12399 -0.00034 0.00000 0.00233 0.00216 2.12615 A5 1.74730 -0.00050 0.00000 -0.00372 -0.00374 1.74355 A6 1.40584 -0.00117 0.00000 0.01997 0.02001 1.42585 A7 2.09585 0.00001 0.00000 0.00086 0.00085 2.09669 A8 2.10438 0.00009 0.00000 0.00351 0.00350 2.10789 A9 2.06761 -0.00009 0.00000 -0.00285 -0.00286 2.06475 A10 2.06786 -0.00012 0.00000 -0.00304 -0.00305 2.06481 A11 2.10411 0.00016 0.00000 0.00367 0.00364 2.10775 A12 2.09582 -0.00002 0.00000 0.00085 0.00085 2.09667 A13 2.10734 0.00002 0.00000 0.00372 0.00370 2.11104 A14 2.12371 -0.00051 0.00000 0.00148 0.00138 2.12509 A15 1.74766 -0.00046 0.00000 -0.00337 -0.00339 1.74427 A16 1.97577 0.00002 0.00000 0.00295 0.00285 1.97862 A17 1.78077 0.00011 0.00000 0.00179 0.00178 1.78256 A18 1.58402 0.00006 0.00000 -0.01421 -0.01415 1.56988 A19 1.57344 0.00041 0.00000 -0.01061 -0.01062 1.56282 A20 1.91824 -0.00002 0.00000 0.00014 0.00014 1.91838 A21 2.05477 0.00029 0.00000 -0.01405 -0.01410 2.04067 A22 1.72322 -0.00022 0.00000 -0.00049 -0.00041 1.72281 A23 1.98979 0.00015 0.00000 0.00383 0.00365 1.99343 A24 2.10289 0.00002 0.00000 0.00364 0.00354 2.10642 A25 2.10744 -0.00034 0.00000 0.00300 0.00295 2.11039 A26 1.92059 -0.00001 0.00000 -0.00264 -0.00264 1.91795 A27 1.57282 0.00026 0.00000 -0.00820 -0.00819 1.56463 A28 1.58689 0.00007 0.00000 -0.01429 -0.01423 1.57266 A29 1.72219 -0.00027 0.00000 -0.00164 -0.00159 1.72060 A30 1.29027 0.00026 0.00000 -0.00699 -0.00698 1.28328 A31 2.05909 0.00030 0.00000 -0.01519 -0.01522 2.04387 A32 2.10640 -0.00022 0.00000 0.00371 0.00364 2.11004 A33 2.10208 0.00002 0.00000 0.00394 0.00381 2.10590 A34 1.98963 0.00007 0.00000 0.00317 0.00301 1.99264 D1 -1.39024 -0.00042 0.00000 0.00432 0.00432 -1.38592 D2 2.15531 0.00037 0.00000 -0.01752 -0.01749 2.13782 D3 0.01415 0.00001 0.00000 -0.00262 -0.00263 0.01152 D4 2.96557 0.00010 0.00000 0.00641 0.00642 2.97199 D5 2.72209 -0.00090 0.00000 0.02030 0.02028 2.74238 D6 -0.60968 -0.00081 0.00000 0.02933 0.02934 -0.58034 D7 -1.91386 0.00017 0.00000 -0.00834 -0.00831 -1.92217 D8 1.03756 0.00026 0.00000 0.00069 0.00074 1.03830 D9 -0.93453 -0.00005 0.00000 -0.00686 -0.00688 -0.94141 D10 1.05534 0.00010 0.00000 -0.00332 -0.00329 1.05205 D11 -3.08102 -0.00010 0.00000 -0.00461 -0.00461 -3.08562 D12 1.24071 -0.00007 0.00000 -0.00198 -0.00205 1.23867 D13 -3.05260 0.00008 0.00000 0.00156 0.00154 -3.05106 D14 -0.90577 -0.00012 0.00000 0.00027 0.00022 -0.90555 D15 2.16048 0.00004 0.00000 -0.00481 -0.00471 2.15577 D16 -2.95636 -0.00008 0.00000 -0.00651 -0.00651 -2.96287 D17 -0.00218 0.00002 0.00000 0.00247 0.00248 0.00030 D18 -0.00192 0.00002 0.00000 0.00276 0.00277 0.00084 D19 2.95226 0.00012 0.00000 0.01175 0.01175 2.96401 D20 -2.96849 -0.00021 0.00000 -0.00553 -0.00553 -2.97402 D21 0.61088 0.00107 0.00000 -0.02845 -0.02846 0.58242 D22 -1.03728 -0.00039 0.00000 -0.00415 -0.00418 -1.04146 D23 -0.01730 -0.00012 0.00000 0.00319 0.00320 -0.01410 D24 -2.72112 0.00116 0.00000 -0.01974 -0.01972 -2.74085 D25 1.91390 -0.00030 0.00000 0.00457 0.00455 1.91846 D26 0.91230 0.00017 0.00000 -0.00268 -0.00266 0.90964 D27 3.05829 0.00005 0.00000 -0.00283 -0.00285 3.05544 D28 -1.23517 0.00012 0.00000 0.00005 0.00007 -1.23511 D29 3.08841 0.00006 0.00000 0.00072 0.00070 3.08911 D30 -1.04878 -0.00006 0.00000 0.00056 0.00052 -1.04827 D31 0.94094 0.00001 0.00000 0.00344 0.00343 0.94437 D32 -0.00399 -0.00003 0.00000 0.00181 0.00182 -0.00218 D33 -0.46214 -0.00011 0.00000 0.00312 0.00318 -0.45896 D34 -1.79558 -0.00025 0.00000 0.01214 0.01219 -1.78339 D35 1.80324 0.00006 0.00000 -0.01612 -0.01611 1.78713 D36 0.45466 0.00009 0.00000 0.00099 0.00092 0.45558 D37 -0.00349 0.00002 0.00000 0.00230 0.00228 -0.00121 D38 -1.33693 -0.00012 0.00000 0.01133 0.01129 -1.32564 D39 2.26189 0.00019 0.00000 -0.01694 -0.01700 2.24489 D40 -1.80638 -0.00011 0.00000 0.01787 0.01785 -1.78852 D41 -2.26452 -0.00019 0.00000 0.01918 0.01921 -2.24531 D42 2.68522 -0.00033 0.00000 0.02820 0.02823 2.71345 D43 0.00085 -0.00002 0.00000 -0.00006 -0.00007 0.00078 D44 1.78728 0.00030 0.00000 -0.01004 -0.01007 1.77721 D45 1.32913 0.00022 0.00000 -0.00872 -0.00871 1.32042 D46 -0.00431 0.00008 0.00000 0.00030 0.00031 -0.00400 D47 -2.68868 0.00039 0.00000 -0.02797 -0.02799 -2.71667 Item Value Threshold Converged? Maximum Force 0.006426 0.000450 NO RMS Force 0.001242 0.000300 NO Maximum Displacement 0.030367 0.001800 NO RMS Displacement 0.007559 0.001200 NO Predicted change in Energy= 3.172128D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.031068 0.713543 -0.034735 2 1 0 -1.103043 -0.360418 -0.144214 3 1 0 -1.353839 1.069607 0.938567 4 6 0 -0.188478 1.453978 -0.837154 5 1 0 0.410271 0.961549 -1.603077 6 6 0 -0.243772 2.863968 -0.835011 7 1 0 0.313796 3.404114 -1.599796 8 6 0 -1.141672 3.533692 -0.029962 9 1 0 -1.296027 4.599453 -0.135135 10 1 0 -1.433028 3.150375 0.943078 11 6 0 -2.905504 1.365694 -0.775377 12 1 0 -2.731169 0.819590 -1.694589 13 1 0 -3.400990 0.789799 -0.003775 14 6 0 -2.957378 2.746038 -0.774419 15 1 0 -3.497892 3.281664 -0.003871 16 1 0 -2.825208 3.304514 -1.693389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081924 0.000000 3 H 1.085486 1.811156 0.000000 4 C 1.379158 2.146772 2.158470 0.000000 5 H 2.144449 2.483143 3.095758 1.089783 0.000000 6 C 2.425820 3.407670 2.756367 1.411075 2.153345 7 H 3.390759 4.277599 3.830694 2.153354 2.444471 8 C 2.822320 3.895977 2.656083 2.425973 3.391037 9 H 3.896226 4.963633 3.689985 3.407859 4.277926 10 H 2.656283 3.690090 2.082279 2.756064 3.830355 11 C 2.118339 2.574236 2.330865 2.719161 3.441334 12 H 2.378383 2.539070 2.982123 2.757339 3.145977 13 H 2.371351 2.573574 2.270931 3.384655 4.136783 14 C 2.896349 3.672300 2.883761 3.056167 3.900273 15 H 3.561098 4.361165 3.221544 3.871306 4.818104 16 H 3.561348 4.335611 3.753256 3.333161 3.995743 6 7 8 9 10 6 C 0.000000 7 H 1.089741 0.000000 8 C 1.379441 2.144658 0.000000 9 H 2.146852 2.483062 1.082005 0.000000 10 H 2.158231 3.095479 1.085646 1.811392 0.000000 11 C 3.055029 3.898553 2.892570 3.668450 2.882076 12 H 3.332492 3.995067 3.558628 4.333462 3.751669 13 H 3.867966 4.814724 3.554455 4.354491 3.215856 14 C 2.716843 3.437280 2.114569 2.569809 2.331722 15 H 3.384459 4.134119 2.369804 2.569438 2.275437 16 H 2.755849 3.141978 2.377773 2.538389 2.985445 11 12 13 14 15 11 C 0.000000 12 H 1.083316 0.000000 13 H 1.082835 1.818901 0.000000 14 C 1.381319 2.146878 2.148850 0.000000 15 H 2.148741 3.083537 2.493749 1.082956 0.000000 16 H 2.146676 2.486703 3.083847 1.083453 1.818652 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 0.398165 -1.407673 0.508496 2 1 0 0.298785 -2.479447 0.399024 3 1 0 0.074215 -1.042113 1.477878 4 6 0 1.269071 -0.690810 -0.285044 5 1 0 1.862942 -1.199830 -1.043887 6 6 0 1.251393 0.720155 -0.284570 7 1 0 1.831635 1.244441 -1.043502 8 6 0 0.362791 1.414425 0.509932 9 1 0 0.238102 2.483814 0.402252 10 1 0 0.050521 1.040030 1.479954 11 6 0 -1.449861 -0.706539 -0.253456 12 1 0 -1.279956 -1.258057 -1.170262 13 1 0 -1.969077 -1.268211 0.513011 14 6 0 -1.464899 0.674697 -0.254105 15 1 0 -1.999458 1.225351 0.509976 16 1 0 -1.307675 1.228491 -1.171964 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3978010 3.8638159 2.4535568 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0313340933 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1 Attempt 2\Straight\lb3714_ex1_ts_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.000110 -0.001384 -0.004451 Ang= -0.53 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.112859612459 A.U. after 14 cycles NFock= 13 Conv=0.28D-08 -V/T= 1.0054 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 0.000430545 -0.000064180 0.000244249 2 1 -0.000076264 0.000038964 -0.000034885 3 1 0.000043273 0.000006087 0.000025220 4 6 0.000011153 -0.000577472 -0.000003006 5 1 -0.000031709 -0.000011678 -0.000030970 6 6 -0.000056187 0.000622664 0.000042565 7 1 -0.000014347 0.000013125 -0.000016265 8 6 0.000543900 0.000089636 0.000220460 9 1 -0.000079008 -0.000051936 -0.000029695 10 1 -0.000034493 0.000012618 -0.000035867 11 6 -0.000527724 0.000244418 -0.000234471 12 1 0.000074926 0.000010128 0.000053906 13 1 0.000068539 0.000002308 -0.000027603 14 6 -0.000585914 -0.000321186 -0.000253589 15 1 0.000148489 0.000000320 0.000020360 16 1 0.000084819 -0.000013816 0.000059591 ------------------------------------------------------------------- Cartesian Forces: Max 0.000622664 RMS 0.000219168 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000519562 RMS 0.000082313 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.08692 0.00173 0.00790 0.00920 0.01052 Eigenvalues --- 0.01284 0.01433 0.01523 0.01703 0.01886 Eigenvalues --- 0.02108 0.02402 0.02632 0.02874 0.03311 Eigenvalues --- 0.03421 0.04086 0.04270 0.04710 0.05448 Eigenvalues --- 0.05847 0.06197 0.06608 0.08048 0.09144 Eigenvalues --- 0.10750 0.10973 0.12134 0.21771 0.22641 Eigenvalues --- 0.25018 0.26077 0.26433 0.27078 0.27239 Eigenvalues --- 0.27321 0.27685 0.27907 0.39468 0.60512 Eigenvalues --- 0.61907 0.67942 Eigenvectors required to have negative eigenvalues: R13 R4 D21 D24 D6 1 0.54756 0.50764 -0.22217 -0.20713 0.19197 A6 D5 D47 R8 D42 1 0.18120 0.17761 -0.15050 0.14551 0.14304 RFO step: Lambda0=4.224864600D-06 Lambda=-3.20518763D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00153646 RMS(Int)= 0.00000213 Iteration 2 RMS(Cart)= 0.00000164 RMS(Int)= 0.00000119 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000119 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04454 -0.00003 0.00000 -0.00008 -0.00008 2.04446 R2 2.05127 -0.00002 0.00000 0.00010 0.00011 2.05138 R3 2.60623 -0.00004 0.00000 0.00100 0.00100 2.60723 R4 4.00308 0.00029 0.00000 -0.00506 -0.00506 3.99802 R5 4.40470 0.00012 0.00000 0.00372 0.00372 4.40842 R6 4.29144 0.00004 0.00000 0.00609 0.00609 4.29753 R7 2.05939 0.00001 0.00000 -0.00021 -0.00021 2.05918 R8 2.66655 0.00052 0.00000 0.00021 0.00021 2.66676 R9 2.05931 0.00001 0.00000 -0.00018 -0.00018 2.05913 R10 2.60677 -0.00011 0.00000 0.00074 0.00074 2.60751 R11 2.04469 -0.00004 0.00000 -0.00013 -0.00013 2.04457 R12 2.05157 -0.00004 0.00000 -0.00008 -0.00008 2.05150 R13 3.99596 0.00037 0.00000 -0.00150 -0.00150 3.99446 R14 4.40632 0.00006 0.00000 0.00103 0.00103 4.40735 R15 2.04717 -0.00004 0.00000 -0.00005 -0.00005 2.04712 R16 2.04626 -0.00008 0.00000 -0.00014 -0.00014 2.04612 R17 2.61031 -0.00017 0.00000 0.00084 0.00084 2.61116 R18 2.04649 -0.00006 0.00000 -0.00023 -0.00023 2.04626 R19 2.04743 -0.00005 0.00000 -0.00015 -0.00015 2.04728 A1 1.97856 0.00001 0.00000 0.00021 0.00021 1.97877 A2 2.11145 -0.00001 0.00000 -0.00004 -0.00004 2.11140 A3 1.78375 -0.00005 0.00000 -0.00279 -0.00279 1.78096 A4 2.12615 0.00003 0.00000 -0.00083 -0.00083 2.12532 A5 1.74355 0.00005 0.00000 0.00020 0.00020 1.74375 A6 1.42585 0.00006 0.00000 -0.00500 -0.00500 1.42085 A7 2.09669 0.00001 0.00000 0.00024 0.00024 2.09694 A8 2.10789 -0.00006 0.00000 -0.00106 -0.00106 2.10682 A9 2.06475 0.00004 0.00000 0.00064 0.00064 2.06539 A10 2.06481 0.00005 0.00000 0.00066 0.00066 2.06548 A11 2.10775 -0.00007 0.00000 -0.00107 -0.00107 2.10668 A12 2.09667 0.00002 0.00000 0.00028 0.00028 2.09695 A13 2.11104 -0.00001 0.00000 0.00009 0.00009 2.11113 A14 2.12509 0.00006 0.00000 -0.00008 -0.00008 2.12500 A15 1.74427 0.00005 0.00000 0.00016 0.00016 1.74444 A16 1.97862 0.00000 0.00000 -0.00005 -0.00005 1.97857 A17 1.78256 -0.00005 0.00000 -0.00131 -0.00131 1.78125 A18 1.56988 -0.00001 0.00000 0.00185 0.00185 1.57173 A19 1.56282 -0.00005 0.00000 0.00016 0.00016 1.56298 A20 1.91838 0.00001 0.00000 -0.00063 -0.00063 1.91775 A21 2.04067 -0.00004 0.00000 0.00187 0.00186 2.04253 A22 1.72281 0.00001 0.00000 -0.00164 -0.00164 1.72117 A23 1.99343 0.00000 0.00000 0.00005 0.00005 1.99348 A24 2.10642 0.00002 0.00000 -0.00050 -0.00050 2.10592 A25 2.11039 0.00000 0.00000 -0.00006 -0.00006 2.11033 A26 1.91795 0.00002 0.00000 0.00003 0.00003 1.91798 A27 1.56463 -0.00005 0.00000 -0.00065 -0.00065 1.56399 A28 1.57266 -0.00003 0.00000 -0.00015 -0.00015 1.57251 A29 1.72060 0.00002 0.00000 0.00024 0.00024 1.72084 A30 1.28328 -0.00004 0.00000 -0.00079 -0.00079 1.28250 A31 2.04387 -0.00005 0.00000 -0.00026 -0.00026 2.04361 A32 2.11004 0.00000 0.00000 0.00002 0.00002 2.11006 A33 2.10590 0.00002 0.00000 -0.00028 -0.00028 2.10561 A34 1.99264 0.00000 0.00000 0.00061 0.00061 1.99325 D1 -1.38592 0.00006 0.00000 0.00170 0.00170 -1.38422 D2 2.13782 -0.00001 0.00000 0.00347 0.00347 2.14129 D3 0.01152 -0.00002 0.00000 -0.00004 -0.00004 0.01148 D4 2.97199 -0.00004 0.00000 -0.00111 -0.00111 2.97088 D5 2.74238 0.00006 0.00000 -0.00191 -0.00191 2.74047 D6 -0.58034 0.00004 0.00000 -0.00298 -0.00298 -0.58332 D7 -1.92217 0.00001 0.00000 0.00328 0.00329 -1.91889 D8 1.03830 0.00000 0.00000 0.00221 0.00222 1.04051 D9 -0.94141 0.00000 0.00000 -0.00176 -0.00176 -0.94317 D10 1.05205 -0.00001 0.00000 -0.00173 -0.00173 1.05032 D11 -3.08562 -0.00002 0.00000 -0.00186 -0.00186 -3.08749 D12 1.23867 -0.00002 0.00000 -0.00274 -0.00274 1.23593 D13 -3.05106 -0.00002 0.00000 -0.00271 -0.00271 -3.05377 D14 -0.90555 -0.00003 0.00000 -0.00284 -0.00284 -0.90839 D15 2.15577 -0.00002 0.00000 -0.00253 -0.00252 2.15325 D16 -2.96287 0.00001 0.00000 -0.00006 -0.00006 -2.96293 D17 0.00030 -0.00001 0.00000 -0.00083 -0.00083 -0.00053 D18 0.00084 0.00000 0.00000 -0.00115 -0.00115 -0.00030 D19 2.96401 -0.00003 0.00000 -0.00192 -0.00191 2.96209 D20 -2.97402 0.00007 0.00000 0.00201 0.00201 -2.97201 D21 0.58242 -0.00007 0.00000 0.00217 0.00217 0.58459 D22 -1.04146 0.00004 0.00000 0.00055 0.00055 -1.04091 D23 -0.01410 0.00005 0.00000 0.00127 0.00127 -0.01283 D24 -2.74085 -0.00010 0.00000 0.00142 0.00142 -2.73942 D25 1.91846 0.00002 0.00000 -0.00020 -0.00020 1.91826 D26 0.90964 0.00004 0.00000 -0.00025 -0.00025 0.90939 D27 3.05544 0.00003 0.00000 -0.00049 -0.00049 3.05495 D28 -1.23511 0.00003 0.00000 0.00012 0.00012 -1.23499 D29 3.08911 0.00003 0.00000 -0.00057 -0.00057 3.08855 D30 -1.04827 0.00002 0.00000 -0.00081 -0.00081 -1.04908 D31 0.94437 0.00002 0.00000 -0.00020 -0.00020 0.94417 D32 -0.00218 0.00001 0.00000 0.00161 0.00161 -0.00057 D33 -0.45896 0.00003 0.00000 0.00162 0.00163 -0.45734 D34 -1.78339 0.00006 0.00000 0.00240 0.00240 -1.78099 D35 1.78713 -0.00001 0.00000 0.00130 0.00130 1.78843 D36 0.45558 -0.00002 0.00000 0.00068 0.00068 0.45626 D37 -0.00121 0.00000 0.00000 0.00069 0.00069 -0.00052 D38 -1.32564 0.00004 0.00000 0.00147 0.00147 -1.32417 D39 2.24489 -0.00003 0.00000 0.00037 0.00037 2.24525 D40 -1.78852 0.00001 0.00000 -0.00005 -0.00005 -1.78857 D41 -2.24531 0.00003 0.00000 -0.00003 -0.00003 -2.24534 D42 2.71345 0.00006 0.00000 0.00074 0.00074 2.71419 D43 0.00078 0.00000 0.00000 -0.00036 -0.00036 0.00043 D44 1.77721 -0.00004 0.00000 0.00135 0.00135 1.77856 D45 1.32042 -0.00002 0.00000 0.00137 0.00137 1.32179 D46 -0.00400 0.00001 0.00000 0.00214 0.00214 -0.00186 D47 -2.71667 -0.00005 0.00000 0.00104 0.00104 -2.71563 Item Value Threshold Converged? Maximum Force 0.000520 0.000450 NO RMS Force 0.000082 0.000300 YES Maximum Displacement 0.007084 0.001800 NO RMS Displacement 0.001537 0.001200 NO Predicted change in Energy= 5.098863D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.032543 0.715047 -0.033928 2 1 0 -1.106792 -0.358722 -0.143365 3 1 0 -1.351773 1.071771 0.940363 4 6 0 -0.188928 1.454041 -0.837502 5 1 0 0.408108 0.960669 -1.603999 6 6 0 -0.243350 2.864178 -0.835273 7 1 0 0.313981 3.404591 -1.599907 8 6 0 -1.141902 3.533301 -0.029781 9 1 0 -1.297802 4.598733 -0.135327 10 1 0 -1.431967 3.150107 0.943648 11 6 0 -2.904164 1.364823 -0.776124 12 1 0 -2.729722 0.819881 -1.695976 13 1 0 -3.400335 0.788257 -0.005567 14 6 0 -2.956654 2.745589 -0.774248 15 1 0 -3.496632 3.280458 -0.002968 16 1 0 -2.824527 3.304436 -1.692905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081882 0.000000 3 H 1.085542 1.811296 0.000000 4 C 1.379685 2.147187 2.158505 0.000000 5 H 2.144977 2.483780 3.095691 1.089672 0.000000 6 C 2.425643 3.407544 2.755759 1.411189 2.153761 7 H 3.391027 4.278158 3.830112 2.153793 2.445738 8 C 2.820378 3.893839 2.654121 2.425675 3.391037 9 H 3.894055 4.961141 3.687748 3.407601 4.278159 10 H 2.654188 3.687712 2.079886 2.755773 3.830146 11 C 2.115662 2.569346 2.332836 2.717394 3.438002 12 H 2.377774 2.536456 2.985377 2.755861 3.142333 13 H 2.369093 2.568052 2.274153 3.383566 4.133878 14 C 2.893679 3.668344 2.883956 3.054898 3.898211 15 H 3.557250 4.355993 3.220030 3.869516 4.815778 16 H 3.559262 4.332484 3.753385 3.331975 3.993880 6 7 8 9 10 6 C 0.000000 7 H 1.089646 0.000000 8 C 1.379833 2.145101 0.000000 9 H 2.147202 2.483710 1.081938 0.000000 10 H 2.158500 3.095604 1.085605 1.811271 0.000000 11 C 3.054750 3.898170 2.892212 3.667314 2.883092 12 H 3.331968 3.994257 3.558093 4.331945 3.752564 13 H 3.868386 4.814900 3.554767 4.353988 3.217734 14 C 2.716580 3.437012 2.113775 2.567909 2.332267 15 H 3.383765 4.133569 2.368417 2.567143 2.275063 16 H 2.755329 3.141483 2.376886 2.536167 2.985707 11 12 13 14 15 11 C 0.000000 12 H 1.083291 0.000000 13 H 1.082761 1.818847 0.000000 14 C 1.381764 2.146959 2.149155 0.000000 15 H 2.149057 3.083645 2.494061 1.082836 0.000000 16 H 2.146841 2.486365 3.083799 1.083373 1.818842 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 0.386012 -1.408995 0.509606 2 1 0 0.276257 -2.479738 0.400365 3 1 0 0.068358 -1.040256 1.479931 4 6 0 1.263334 -0.700384 -0.285194 5 1 0 1.851620 -1.214925 -1.044504 6 6 0 1.257214 0.710791 -0.284910 7 1 0 1.841204 1.230790 -1.043782 8 6 0 0.373191 1.411354 0.509857 9 1 0 0.255055 2.481357 0.401565 10 1 0 0.059354 1.039610 1.480347 11 6 0 -1.453879 -0.696517 -0.254071 12 1 0 -1.287972 -1.248335 -1.171399 13 1 0 -1.978053 -1.254733 0.511441 14 6 0 -1.459071 0.685238 -0.254092 15 1 0 -1.988969 1.239304 0.510600 16 1 0 -1.297664 1.238011 -1.171744 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3993155 3.8661632 2.4557065 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0482027180 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1 Attempt 2\Straight\lb3714_ex1_ts_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.000136 0.000072 0.003766 Ang= 0.43 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.112860315879 A.U. after 13 cycles NFock= 12 Conv=0.25D-08 -V/T= 1.0054 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 -0.000008932 0.000006208 -0.000023434 2 1 0.000028682 -0.000009601 0.000010345 3 1 0.000021060 -0.000010475 0.000011377 4 6 -0.000003980 0.000033421 0.000001746 5 1 0.000004462 -0.000001393 0.000005537 6 6 -0.000045192 -0.000018108 0.000026198 7 1 -0.000000369 0.000002435 0.000002893 8 6 0.000093708 -0.000002107 0.000005713 9 1 0.000003938 -0.000003221 -0.000006026 10 1 0.000006854 0.000008965 -0.000001374 11 6 0.000017790 0.000061018 0.000020066 12 1 -0.000003919 0.000001166 -0.000000504 13 1 -0.000046587 0.000004535 -0.000020618 14 6 -0.000047393 -0.000061691 -0.000027387 15 1 -0.000004197 -0.000005702 -0.000009436 16 1 -0.000015924 -0.000005448 0.000004905 ------------------------------------------------------------------- Cartesian Forces: Max 0.000093708 RMS 0.000024985 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000050795 RMS 0.000011634 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.08570 0.00108 0.00804 0.00909 0.00992 Eigenvalues --- 0.01317 0.01418 0.01551 0.01707 0.01915 Eigenvalues --- 0.02114 0.02433 0.02637 0.02866 0.03305 Eigenvalues --- 0.03451 0.04125 0.04269 0.04631 0.05447 Eigenvalues --- 0.05847 0.06153 0.06578 0.08046 0.09073 Eigenvalues --- 0.10748 0.10972 0.12132 0.21767 0.22639 Eigenvalues --- 0.25019 0.26077 0.26435 0.27078 0.27240 Eigenvalues --- 0.27320 0.27685 0.27906 0.39538 0.60519 Eigenvalues --- 0.61906 0.67989 Eigenvectors required to have negative eigenvalues: R13 R4 D21 D24 D6 1 0.55006 0.50634 -0.21913 -0.20530 0.18916 D5 A6 D47 R8 D42 1 0.17655 0.17644 -0.15179 0.14817 0.14509 RFO step: Lambda0=2.170454350D-08 Lambda=-2.35087733D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00062968 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04446 0.00001 0.00000 0.00005 0.00005 2.04451 R2 2.05138 0.00000 0.00000 0.00000 0.00000 2.05138 R3 2.60723 -0.00001 0.00000 0.00011 0.00011 2.60734 R4 3.99802 0.00002 0.00000 -0.00110 -0.00110 3.99692 R5 4.40842 0.00001 0.00000 -0.00038 -0.00038 4.40804 R6 4.29753 0.00002 0.00000 0.00168 0.00168 4.29921 R7 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R8 2.66676 -0.00003 0.00000 -0.00017 -0.00017 2.66659 R9 2.05913 0.00000 0.00000 0.00004 0.00004 2.05917 R10 2.60751 -0.00005 0.00000 -0.00004 -0.00004 2.60747 R11 2.04457 0.00000 0.00000 -0.00001 -0.00001 2.04455 R12 2.05150 -0.00001 0.00000 -0.00008 -0.00008 2.05142 R13 3.99446 0.00005 0.00000 0.00119 0.00119 3.99565 R14 4.40735 0.00002 0.00000 0.00056 0.00056 4.40790 R15 2.04712 0.00000 0.00000 0.00004 0.00004 2.04717 R16 2.04612 0.00000 0.00000 0.00003 0.00003 2.04616 R17 2.61116 -0.00005 0.00000 0.00001 0.00001 2.61116 R18 2.04626 -0.00001 0.00000 -0.00006 -0.00006 2.04621 R19 2.04728 -0.00001 0.00000 -0.00006 -0.00006 2.04722 A1 1.97877 0.00000 0.00000 -0.00015 -0.00015 1.97862 A2 2.11140 0.00000 0.00000 -0.00019 -0.00019 2.11122 A3 1.78096 0.00001 0.00000 0.00053 0.00053 1.78150 A4 2.12532 0.00000 0.00000 -0.00003 -0.00003 2.12529 A5 1.74375 0.00000 0.00000 0.00013 0.00013 1.74388 A6 1.42085 0.00001 0.00000 -0.00066 -0.00066 1.42019 A7 2.09694 0.00000 0.00000 -0.00007 -0.00007 2.09687 A8 2.10682 0.00000 0.00000 0.00000 0.00000 2.10683 A9 2.06539 0.00000 0.00000 0.00006 0.00006 2.06545 A10 2.06548 0.00000 0.00000 -0.00003 -0.00003 2.06545 A11 2.10668 0.00001 0.00000 0.00017 0.00017 2.10686 A12 2.09695 -0.00001 0.00000 -0.00012 -0.00012 2.09683 A13 2.11113 0.00000 0.00000 -0.00005 -0.00005 2.11108 A14 2.12500 0.00001 0.00000 0.00016 0.00016 2.12516 A15 1.74444 0.00000 0.00000 -0.00016 -0.00016 1.74428 A16 1.97857 0.00000 0.00000 0.00005 0.00005 1.97862 A17 1.78125 0.00000 0.00000 0.00003 0.00003 1.78128 A18 1.57173 0.00000 0.00000 0.00034 0.00034 1.57206 A19 1.56298 0.00001 0.00000 0.00064 0.00064 1.56362 A20 1.91775 0.00000 0.00000 0.00009 0.00009 1.91784 A21 2.04253 0.00000 0.00000 0.00049 0.00049 2.04303 A22 1.72117 0.00001 0.00000 -0.00033 -0.00033 1.72084 A23 1.99348 0.00000 0.00000 -0.00017 -0.00017 1.99331 A24 2.10592 -0.00001 0.00000 -0.00018 -0.00018 2.10574 A25 2.11033 0.00000 0.00000 -0.00008 -0.00008 2.11025 A26 1.91798 -0.00001 0.00000 -0.00003 -0.00003 1.91795 A27 1.56399 0.00001 0.00000 0.00029 0.00029 1.56428 A28 1.57251 0.00001 0.00000 -0.00054 -0.00054 1.57197 A29 1.72084 0.00000 0.00000 0.00054 0.00054 1.72139 A30 1.28250 0.00000 0.00000 -0.00013 -0.00013 1.28237 A31 2.04361 0.00000 0.00000 -0.00076 -0.00076 2.04285 A32 2.11006 0.00000 0.00000 0.00000 0.00000 2.11006 A33 2.10561 0.00000 0.00000 0.00009 0.00009 2.10570 A34 1.99325 0.00000 0.00000 0.00003 0.00003 1.99328 D1 -1.38422 -0.00002 0.00000 -0.00047 -0.00047 -1.38469 D2 2.14129 0.00000 0.00000 0.00059 0.00059 2.14188 D3 0.01148 0.00001 0.00000 0.00067 0.00067 0.01215 D4 2.97088 0.00002 0.00000 0.00063 0.00063 2.97151 D5 2.74047 0.00000 0.00000 -0.00045 -0.00045 2.74001 D6 -0.58332 0.00000 0.00000 -0.00049 -0.00049 -0.58381 D7 -1.91889 -0.00001 0.00000 0.00000 0.00000 -1.91889 D8 1.04051 0.00000 0.00000 -0.00004 -0.00004 1.04047 D9 -0.94317 0.00000 0.00000 -0.00102 -0.00102 -0.94419 D10 1.05032 0.00000 0.00000 -0.00120 -0.00120 1.04912 D11 -3.08749 0.00001 0.00000 -0.00099 -0.00099 -3.08848 D12 1.23593 0.00000 0.00000 -0.00098 -0.00098 1.23495 D13 -3.05377 0.00000 0.00000 -0.00116 -0.00116 -3.05493 D14 -0.90839 0.00001 0.00000 -0.00095 -0.00095 -0.90935 D15 2.15325 0.00001 0.00000 -0.00084 -0.00084 2.15241 D16 -2.96293 0.00000 0.00000 0.00058 0.00058 -2.96235 D17 -0.00053 0.00000 0.00000 0.00071 0.00071 0.00018 D18 -0.00030 0.00000 0.00000 0.00052 0.00052 0.00022 D19 2.96209 0.00001 0.00000 0.00066 0.00066 2.96275 D20 -2.97201 0.00000 0.00000 0.00021 0.00021 -2.97180 D21 0.58459 -0.00001 0.00000 -0.00026 -0.00026 0.58433 D22 -1.04091 0.00000 0.00000 0.00011 0.00011 -1.04081 D23 -0.01283 0.00000 0.00000 0.00035 0.00035 -0.01248 D24 -2.73942 0.00000 0.00000 -0.00012 -0.00012 -2.73954 D25 1.91826 0.00001 0.00000 0.00025 0.00025 1.91851 D26 0.90939 0.00000 0.00000 -0.00117 -0.00117 0.90822 D27 3.05495 0.00000 0.00000 -0.00105 -0.00105 3.05389 D28 -1.23499 0.00000 0.00000 -0.00102 -0.00102 -1.23601 D29 3.08855 -0.00001 0.00000 -0.00127 -0.00127 3.08727 D30 -1.04908 0.00000 0.00000 -0.00116 -0.00116 -1.05024 D31 0.94417 0.00000 0.00000 -0.00113 -0.00113 0.94304 D32 -0.00057 0.00000 0.00000 0.00125 0.00125 0.00068 D33 -0.45734 0.00000 0.00000 0.00106 0.00106 -0.45628 D34 -1.78099 -0.00001 0.00000 0.00090 0.00090 -1.78009 D35 1.78843 0.00000 0.00000 0.00058 0.00058 1.78901 D36 0.45626 0.00000 0.00000 0.00111 0.00111 0.45736 D37 -0.00052 0.00000 0.00000 0.00092 0.00092 0.00040 D38 -1.32417 0.00000 0.00000 0.00076 0.00076 -1.32341 D39 2.24525 0.00000 0.00000 0.00044 0.00044 2.24569 D40 -1.78857 0.00000 0.00000 0.00085 0.00085 -1.78772 D41 -2.24534 0.00000 0.00000 0.00067 0.00067 -2.24467 D42 2.71419 -0.00001 0.00000 0.00050 0.00050 2.71470 D43 0.00043 0.00000 0.00000 0.00019 0.00019 0.00062 D44 1.77856 0.00001 0.00000 0.00208 0.00208 1.78065 D45 1.32179 0.00001 0.00000 0.00190 0.00190 1.32369 D46 -0.00186 0.00001 0.00000 0.00173 0.00173 -0.00013 D47 -2.71563 0.00001 0.00000 0.00142 0.00142 -2.71421 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.002430 0.001800 NO RMS Displacement 0.000630 0.001200 YES Predicted change in Energy=-1.066921D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.032957 0.715212 -0.033852 2 1 0 -1.106662 -0.358669 -0.142828 3 1 0 -1.352126 1.072009 0.940431 4 6 0 -0.188982 1.454002 -0.837337 5 1 0 0.408237 0.960356 -1.603515 6 6 0 -0.243315 2.864052 -0.835457 7 1 0 0.313896 3.404216 -1.600381 8 6 0 -1.141444 3.533638 -0.029914 9 1 0 -1.297284 4.599020 -0.135975 10 1 0 -1.431512 3.150892 0.943645 11 6 0 -2.903892 1.364646 -0.776417 12 1 0 -2.729085 0.820473 -1.696684 13 1 0 -3.400905 0.787447 -0.006853 14 6 0 -2.956964 2.745392 -0.773740 15 1 0 -3.496866 3.279582 -0.001976 16 1 0 -2.825138 3.304889 -1.692006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081910 0.000000 3 H 1.085541 1.811226 0.000000 4 C 1.379744 2.147151 2.158537 0.000000 5 H 2.144989 2.483617 3.095642 1.089672 0.000000 6 C 2.425617 3.407497 2.755841 1.411098 2.153716 7 H 3.390984 4.278055 3.830215 2.153708 2.445683 8 C 2.820516 3.894100 2.654350 2.425696 3.391093 9 H 3.894132 4.961357 3.688017 3.407548 4.278125 10 H 2.654597 3.688221 2.080401 2.755941 3.830293 11 C 2.115080 2.569296 2.332634 2.717063 3.437693 12 H 2.377592 2.537144 2.985576 2.755351 3.141821 13 H 2.369203 2.568194 2.275042 3.383851 4.133858 14 C 2.893245 3.668359 2.883418 3.055070 3.898648 15 H 3.556382 4.355431 3.218916 3.869452 4.815969 16 H 3.559188 4.332986 3.753031 3.332500 3.994919 6 7 8 9 10 6 C 0.000000 7 H 1.089666 0.000000 8 C 1.379812 2.145025 0.000000 9 H 2.147147 2.483535 1.081931 0.000000 10 H 2.158539 3.095592 1.085565 1.811262 0.000000 11 C 3.054566 3.897810 2.892752 3.667769 2.883955 12 H 3.331213 3.993087 3.558088 4.331661 3.753117 13 H 3.869011 4.815243 3.556298 4.355454 3.219911 14 C 2.716943 3.437428 2.114407 2.568505 2.332562 15 H 3.384220 4.134288 2.369248 2.568469 2.275181 16 H 2.755689 3.141942 2.376910 2.535813 2.985392 11 12 13 14 15 11 C 0.000000 12 H 1.083315 0.000000 13 H 1.082779 1.818780 0.000000 14 C 1.381769 2.146874 2.149127 0.000000 15 H 2.149036 3.083624 2.493986 1.082807 0.000000 16 H 2.146870 2.486277 3.083628 1.083341 1.818807 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 0.382940 -1.409495 0.509784 2 1 0 0.271711 -2.480169 0.401090 3 1 0 0.066013 -1.040013 1.480062 4 6 0 1.261969 -0.702812 -0.284950 5 1 0 1.849480 -1.218798 -1.043880 6 6 0 1.258591 0.708281 -0.285125 7 1 0 1.843455 1.226878 -1.044310 8 6 0 0.376300 1.411013 0.509615 9 1 0 0.260242 2.481175 0.400722 10 1 0 0.061747 1.040384 1.480255 11 6 0 -1.454908 -0.693986 -0.254367 12 1 0 -1.289612 -1.245431 -1.172059 13 1 0 -1.981006 -1.251760 0.510171 14 6 0 -1.458093 0.687779 -0.253701 15 1 0 -1.986926 1.242219 0.511416 16 1 0 -1.295900 1.240837 -1.171005 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992186 3.8660796 2.4555865 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0468499941 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1 Attempt 2\Straight\lb3714_ex1_ts_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000052 0.000003 0.000947 Ang= 0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.112860208236 A.U. after 10 cycles NFock= 9 Conv=0.83D-08 -V/T= 1.0054 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 0.000003064 0.000004670 -0.000004063 2 1 0.000001332 -0.000000024 -0.000003837 3 1 0.000013654 -0.000002217 0.000012975 4 6 -0.000015481 -0.000017756 0.000000791 5 1 0.000002117 -0.000001099 0.000001910 6 6 -0.000029035 0.000037676 0.000019208 7 1 0.000003899 0.000002070 0.000003762 8 6 0.000040748 -0.000011212 -0.000010744 9 1 -0.000000734 -0.000002865 -0.000000312 10 1 0.000004719 0.000000751 0.000001931 11 6 0.000002217 0.000025035 -0.000001429 12 1 -0.000003298 -0.000004048 -0.000001613 13 1 -0.000010235 0.000003032 -0.000001411 14 6 -0.000008776 -0.000034495 -0.000014079 15 1 0.000001428 0.000001408 -0.000003068 16 1 -0.000005621 -0.000000924 -0.000000023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040748 RMS 0.000012814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000040704 RMS 0.000005882 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.08717 0.00180 0.00808 0.00887 0.00965 Eigenvalues --- 0.01323 0.01413 0.01564 0.01720 0.01907 Eigenvalues --- 0.02117 0.02428 0.02635 0.02878 0.03291 Eigenvalues --- 0.03469 0.04135 0.04268 0.04576 0.05445 Eigenvalues --- 0.05846 0.06122 0.06563 0.08038 0.09033 Eigenvalues --- 0.10752 0.10971 0.12131 0.21767 0.22639 Eigenvalues --- 0.25018 0.26077 0.26436 0.27078 0.27240 Eigenvalues --- 0.27321 0.27685 0.27907 0.39646 0.60516 Eigenvalues --- 0.61908 0.67950 Eigenvectors required to have negative eigenvalues: R13 R4 D21 D24 D6 1 0.56008 0.50451 -0.21862 -0.20424 0.18539 A6 D5 R8 D47 D42 1 0.17633 0.17305 0.14657 -0.14417 0.14334 RFO step: Lambda0=3.213796104D-09 Lambda=-3.46652664D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00015367 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04451 0.00000 0.00000 0.00001 0.00001 2.04453 R2 2.05138 0.00000 0.00000 0.00003 0.00003 2.05141 R3 2.60734 -0.00001 0.00000 0.00004 0.00004 2.60738 R4 3.99692 0.00000 0.00000 -0.00057 -0.00057 3.99635 R5 4.40804 0.00001 0.00000 0.00019 0.00019 4.40823 R6 4.29921 0.00001 0.00000 0.00046 0.00046 4.29967 R7 2.05918 0.00000 0.00000 -0.00001 -0.00001 2.05918 R8 2.66659 0.00002 0.00000 0.00002 0.00002 2.66660 R9 2.05917 0.00000 0.00000 0.00000 0.00000 2.05917 R10 2.60747 -0.00004 0.00000 -0.00006 -0.00006 2.60741 R11 2.04455 0.00000 0.00000 -0.00002 -0.00002 2.04454 R12 2.05142 0.00000 0.00000 -0.00001 -0.00001 2.05141 R13 3.99565 0.00002 0.00000 0.00049 0.00049 3.99614 R14 4.40790 0.00001 0.00000 0.00028 0.00028 4.40819 R15 2.04717 0.00000 0.00000 0.00002 0.00002 2.04719 R16 2.04616 0.00000 0.00000 0.00002 0.00002 2.04618 R17 2.61116 -0.00002 0.00000 -0.00001 -0.00001 2.61116 R18 2.04621 0.00000 0.00000 -0.00001 -0.00001 2.04619 R19 2.04722 0.00000 0.00000 -0.00001 -0.00001 2.04720 A1 1.97862 0.00000 0.00000 -0.00001 -0.00001 1.97861 A2 2.11122 0.00000 0.00000 -0.00004 -0.00004 2.11117 A3 1.78150 0.00000 0.00000 -0.00015 -0.00015 1.78135 A4 2.12529 0.00000 0.00000 -0.00005 -0.00005 2.12524 A5 1.74388 0.00000 0.00000 0.00004 0.00004 1.74392 A6 1.42019 0.00000 0.00000 -0.00030 -0.00030 1.41989 A7 2.09687 0.00000 0.00000 -0.00001 -0.00001 2.09686 A8 2.10683 0.00000 0.00000 0.00001 0.00001 2.10684 A9 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 A10 2.06545 0.00000 0.00000 0.00001 0.00001 2.06546 A11 2.10686 0.00000 0.00000 -0.00002 -0.00002 2.10684 A12 2.09683 0.00000 0.00000 0.00002 0.00002 2.09686 A13 2.11108 0.00000 0.00000 0.00004 0.00004 2.11112 A14 2.12516 0.00000 0.00000 0.00001 0.00001 2.12517 A15 1.74428 0.00000 0.00000 -0.00018 -0.00018 1.74410 A16 1.97862 0.00000 0.00000 0.00001 0.00001 1.97863 A17 1.78128 0.00000 0.00000 0.00009 0.00009 1.78137 A18 1.57206 0.00000 0.00000 0.00010 0.00010 1.57216 A19 1.56362 0.00000 0.00000 0.00018 0.00018 1.56380 A20 1.91784 0.00000 0.00000 0.00000 0.00000 1.91784 A21 2.04303 0.00000 0.00000 0.00008 0.00008 2.04311 A22 1.72084 0.00000 0.00000 0.00003 0.00003 1.72087 A23 1.99331 0.00000 0.00000 -0.00003 -0.00003 1.99328 A24 2.10574 0.00000 0.00000 -0.00001 -0.00001 2.10573 A25 2.11025 0.00000 0.00000 -0.00008 -0.00008 2.11018 A26 1.91795 0.00000 0.00000 0.00001 0.00001 1.91796 A27 1.56428 0.00000 0.00000 -0.00025 -0.00025 1.56402 A28 1.57197 0.00000 0.00000 0.00004 0.00004 1.57200 A29 1.72139 0.00000 0.00000 -0.00004 -0.00004 1.72135 A30 1.28237 0.00000 0.00000 -0.00018 -0.00018 1.28219 A31 2.04285 0.00000 0.00000 0.00001 0.00001 2.04286 A32 2.11006 0.00000 0.00000 0.00005 0.00005 2.11011 A33 2.10570 0.00000 0.00000 0.00003 0.00003 2.10573 A34 1.99328 0.00000 0.00000 0.00000 0.00000 1.99328 D1 -1.38469 0.00000 0.00000 -0.00004 -0.00004 -1.38473 D2 2.14188 0.00000 0.00000 0.00023 0.00023 2.14211 D3 0.01215 0.00000 0.00000 0.00004 0.00004 0.01220 D4 2.97151 0.00000 0.00000 0.00008 0.00008 2.97159 D5 2.74001 0.00000 0.00000 -0.00024 -0.00024 2.73977 D6 -0.58381 0.00000 0.00000 -0.00021 -0.00021 -0.58402 D7 -1.91889 0.00000 0.00000 0.00021 0.00021 -1.91867 D8 1.04047 0.00000 0.00000 0.00025 0.00025 1.04072 D9 -0.94419 0.00000 0.00000 0.00016 0.00016 -0.94402 D10 1.04912 0.00000 0.00000 0.00014 0.00014 1.04926 D11 -3.08848 0.00000 0.00000 0.00013 0.00013 -3.08835 D12 1.23495 0.00000 0.00000 0.00008 0.00008 1.23503 D13 -3.05493 0.00000 0.00000 0.00005 0.00005 -3.05487 D14 -0.90935 0.00000 0.00000 0.00005 0.00005 -0.90930 D15 2.15241 0.00000 0.00000 0.00014 0.00014 2.15255 D16 -2.96235 0.00000 0.00000 -0.00019 -0.00019 -2.96254 D17 0.00018 0.00000 0.00000 -0.00010 -0.00010 0.00007 D18 0.00022 0.00000 0.00000 -0.00016 -0.00016 0.00007 D19 2.96275 0.00000 0.00000 -0.00007 -0.00007 2.96268 D20 -2.97180 0.00000 0.00000 0.00013 0.00013 -2.97167 D21 0.58433 0.00000 0.00000 -0.00006 -0.00006 0.58427 D22 -1.04081 0.00000 0.00000 0.00014 0.00014 -1.04067 D23 -0.01248 0.00000 0.00000 0.00022 0.00022 -0.01226 D24 -2.73954 0.00000 0.00000 0.00003 0.00003 -2.73952 D25 1.91851 0.00000 0.00000 0.00023 0.00023 1.91874 D26 0.90822 0.00001 0.00000 0.00014 0.00014 0.90836 D27 3.05389 0.00000 0.00000 0.00008 0.00008 3.05398 D28 -1.23601 0.00000 0.00000 0.00008 0.00008 -1.23593 D29 3.08727 0.00000 0.00000 0.00015 0.00015 3.08742 D30 -1.05024 0.00000 0.00000 0.00009 0.00009 -1.05015 D31 0.94304 0.00000 0.00000 0.00009 0.00009 0.94314 D32 0.00068 0.00000 0.00000 -0.00013 -0.00013 0.00055 D33 -0.45628 0.00000 0.00000 -0.00006 -0.00006 -0.45634 D34 -1.78009 0.00000 0.00000 0.00017 0.00017 -1.77992 D35 1.78901 0.00000 0.00000 -0.00006 -0.00006 1.78895 D36 0.45736 0.00000 0.00000 -0.00012 -0.00012 0.45724 D37 0.00040 0.00000 0.00000 -0.00005 -0.00005 0.00035 D38 -1.32341 0.00000 0.00000 0.00017 0.00017 -1.32323 D39 2.24569 0.00000 0.00000 -0.00005 -0.00005 2.24564 D40 -1.78772 0.00000 0.00000 -0.00025 -0.00025 -1.78796 D41 -2.24467 0.00000 0.00000 -0.00018 -0.00018 -2.24486 D42 2.71470 0.00000 0.00000 0.00005 0.00005 2.71474 D43 0.00062 0.00000 0.00000 -0.00018 -0.00018 0.00043 D44 1.78065 0.00000 0.00000 0.00006 0.00006 1.78071 D45 1.32369 0.00000 0.00000 0.00013 0.00013 1.32381 D46 -0.00013 0.00000 0.00000 0.00036 0.00036 0.00023 D47 -2.71421 0.00000 0.00000 0.00013 0.00013 -2.71408 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000482 0.001800 YES RMS Displacement 0.000154 0.001200 YES Predicted change in Energy=-1.572575D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0819 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0855 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3797 -DE/DX = 0.0 ! ! R4 R(1,11) 2.1151 -DE/DX = 0.0 ! ! R5 R(3,11) 2.3326 -DE/DX = 0.0 ! ! R6 R(3,13) 2.275 -DE/DX = 0.0 ! ! R7 R(4,5) 1.0897 -DE/DX = 0.0 ! ! R8 R(4,6) 1.4111 -DE/DX = 0.0 ! ! R9 R(6,7) 1.0897 -DE/DX = 0.0 ! ! R10 R(6,8) 1.3798 -DE/DX = 0.0 ! ! R11 R(8,9) 1.0819 -DE/DX = 0.0 ! ! R12 R(8,10) 1.0856 -DE/DX = 0.0 ! ! R13 R(8,14) 2.1144 -DE/DX = 0.0 ! ! R14 R(10,14) 2.3326 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0833 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0828 -DE/DX = 0.0 ! ! R17 R(11,14) 1.3818 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0828 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0833 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.3667 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.9637 -DE/DX = 0.0 ! ! A3 A(2,1,11) 102.0723 -DE/DX = 0.0 ! ! A4 A(3,1,4) 121.7701 -DE/DX = 0.0 ! ! A5 A(4,1,11) 99.917 -DE/DX = 0.0 ! ! A6 A(1,3,13) 81.3708 -DE/DX = 0.0 ! ! A7 A(1,4,5) 120.1416 -DE/DX = 0.0 ! ! A8 A(1,4,6) 120.7124 -DE/DX = 0.0 ! ! A9 A(5,4,6) 118.3415 -DE/DX = 0.0 ! ! A10 A(4,6,7) 118.3413 -DE/DX = 0.0 ! ! A11 A(4,6,8) 120.714 -DE/DX = 0.0 ! ! A12 A(7,6,8) 120.1398 -DE/DX = 0.0 ! ! A13 A(6,8,9) 120.9558 -DE/DX = 0.0 ! ! A14 A(6,8,10) 121.7625 -DE/DX = 0.0 ! ! A15 A(6,8,14) 99.9397 -DE/DX = 0.0 ! ! A16 A(9,8,10) 113.3665 -DE/DX = 0.0 ! ! A17 A(9,8,14) 102.0598 -DE/DX = 0.0 ! ! A18 A(1,11,12) 90.0726 -DE/DX = 0.0 ! ! A19 A(1,11,13) 89.5891 -DE/DX = 0.0 ! ! A20 A(1,11,14) 109.884 -DE/DX = 0.0 ! ! A21 A(3,11,12) 117.0568 -DE/DX = 0.0 ! ! A22 A(3,11,14) 98.5971 -DE/DX = 0.0 ! ! A23 A(12,11,13) 114.2083 -DE/DX = 0.0 ! ! A24 A(12,11,14) 120.6501 -DE/DX = 0.0 ! ! A25 A(13,11,14) 120.9086 -DE/DX = 0.0 ! ! A26 A(8,14,11) 109.8905 -DE/DX = 0.0 ! ! A27 A(8,14,15) 89.6264 -DE/DX = 0.0 ! ! A28 A(8,14,16) 90.067 -DE/DX = 0.0 ! ! A29 A(10,14,11) 98.6282 -DE/DX = 0.0 ! ! A30 A(10,14,15) 73.4742 -DE/DX = 0.0 ! ! A31 A(10,14,16) 117.0466 -DE/DX = 0.0 ! ! A32 A(11,14,15) 120.8976 -DE/DX = 0.0 ! ! A33 A(11,14,16) 120.6476 -DE/DX = 0.0 ! ! A34 A(15,14,16) 114.2064 -DE/DX = 0.0 ! ! D1 D(2,1,3,13) -79.337 -DE/DX = 0.0 ! ! D2 D(4,1,3,13) 122.7206 -DE/DX = 0.0 ! ! D3 D(2,1,4,5) 0.6964 -DE/DX = 0.0 ! ! D4 D(2,1,4,6) 170.2552 -DE/DX = 0.0 ! ! D5 D(3,1,4,5) 156.9911 -DE/DX = 0.0 ! ! D6 D(3,1,4,6) -33.4501 -DE/DX = 0.0 ! ! D7 D(11,1,4,5) -109.9441 -DE/DX = 0.0 ! ! D8 D(11,1,4,6) 59.6147 -DE/DX = 0.0 ! ! D9 D(2,1,11,12) -54.098 -DE/DX = 0.0 ! ! D10 D(2,1,11,13) 60.1104 -DE/DX = 0.0 ! ! D11 D(2,1,11,14) -176.9569 -DE/DX = 0.0 ! ! D12 D(4,1,11,12) 70.7572 -DE/DX = 0.0 ! ! D13 D(4,1,11,13) -175.0344 -DE/DX = 0.0 ! ! D14 D(4,1,11,14) -52.1017 -DE/DX = 0.0 ! ! D15 D(1,3,11,13) 123.3238 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) -169.7302 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) 0.0101 -DE/DX = 0.0 ! ! D18 D(5,4,6,7) 0.0127 -DE/DX = 0.0 ! ! D19 D(5,4,6,8) 169.7529 -DE/DX = 0.0 ! ! D20 D(4,6,8,9) -170.2716 -DE/DX = 0.0 ! ! D21 D(4,6,8,10) 33.4794 -DE/DX = 0.0 ! ! D22 D(4,6,8,14) -59.6338 -DE/DX = 0.0 ! ! D23 D(7,6,8,9) -0.7152 -DE/DX = 0.0 ! ! D24 D(7,6,8,10) -156.9643 -DE/DX = 0.0 ! ! D25 D(7,6,8,14) 109.9225 -DE/DX = 0.0 ! ! D26 D(6,8,14,11) 52.037 -DE/DX = 0.0 ! ! D27 D(6,8,14,15) 174.9752 -DE/DX = 0.0 ! ! D28 D(6,8,14,16) -70.8183 -DE/DX = 0.0 ! ! D29 D(9,8,14,11) 176.8877 -DE/DX = 0.0 ! ! D30 D(9,8,14,15) -60.1741 -DE/DX = 0.0 ! ! D31 D(9,8,14,16) 54.0324 -DE/DX = 0.0 ! ! D32 D(1,11,14,8) 0.0392 -DE/DX = 0.0 ! ! D33 D(1,11,14,10) -26.1427 -DE/DX = 0.0 ! ! D34 D(1,11,14,15) -101.9916 -DE/DX = 0.0 ! ! D35 D(1,11,14,16) 102.503 -DE/DX = 0.0 ! ! D36 D(3,11,14,8) 26.205 -DE/DX = 0.0 ! ! D37 D(3,11,14,10) 0.0232 -DE/DX = 0.0 ! ! D38 D(3,11,14,15) -75.8258 -DE/DX = 0.0 ! ! D39 D(3,11,14,16) 128.6688 -DE/DX = 0.0 ! ! D40 D(12,11,14,8) -102.4286 -DE/DX = 0.0 ! ! D41 D(12,11,14,10) -128.6104 -DE/DX = 0.0 ! ! D42 D(12,11,14,15) 155.5407 -DE/DX = 0.0 ! ! D43 D(12,11,14,16) 0.0353 -DE/DX = 0.0 ! ! D44 D(13,11,14,8) 102.0235 -DE/DX = 0.0 ! ! D45 D(13,11,14,10) 75.8417 -DE/DX = 0.0 ! ! D46 D(13,11,14,15) -0.0072 -DE/DX = 0.0 ! ! D47 D(13,11,14,16) -155.5126 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.032957 0.715212 -0.033852 2 1 0 -1.106662 -0.358669 -0.142828 3 1 0 -1.352126 1.072009 0.940431 4 6 0 -0.188982 1.454002 -0.837337 5 1 0 0.408237 0.960356 -1.603515 6 6 0 -0.243315 2.864052 -0.835457 7 1 0 0.313896 3.404216 -1.600381 8 6 0 -1.141444 3.533638 -0.029914 9 1 0 -1.297284 4.599020 -0.135975 10 1 0 -1.431512 3.150892 0.943645 11 6 0 -2.903892 1.364646 -0.776417 12 1 0 -2.729085 0.820473 -1.696684 13 1 0 -3.400905 0.787447 -0.006853 14 6 0 -2.956964 2.745392 -0.773740 15 1 0 -3.496866 3.279582 -0.001976 16 1 0 -2.825138 3.304889 -1.692006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081910 0.000000 3 H 1.085541 1.811226 0.000000 4 C 1.379744 2.147151 2.158537 0.000000 5 H 2.144989 2.483617 3.095642 1.089672 0.000000 6 C 2.425617 3.407497 2.755841 1.411098 2.153716 7 H 3.390984 4.278055 3.830215 2.153708 2.445683 8 C 2.820516 3.894100 2.654350 2.425696 3.391093 9 H 3.894132 4.961357 3.688017 3.407548 4.278125 10 H 2.654597 3.688221 2.080401 2.755941 3.830293 11 C 2.115080 2.569296 2.332634 2.717063 3.437693 12 H 2.377592 2.537144 2.985576 2.755351 3.141821 13 H 2.369203 2.568194 2.275042 3.383851 4.133858 14 C 2.893245 3.668359 2.883418 3.055070 3.898648 15 H 3.556382 4.355431 3.218916 3.869452 4.815969 16 H 3.559188 4.332986 3.753031 3.332500 3.994919 6 7 8 9 10 6 C 0.000000 7 H 1.089666 0.000000 8 C 1.379812 2.145025 0.000000 9 H 2.147147 2.483535 1.081931 0.000000 10 H 2.158539 3.095592 1.085565 1.811262 0.000000 11 C 3.054566 3.897810 2.892752 3.667769 2.883955 12 H 3.331213 3.993087 3.558088 4.331661 3.753117 13 H 3.869011 4.815243 3.556298 4.355454 3.219911 14 C 2.716943 3.437428 2.114407 2.568505 2.332562 15 H 3.384220 4.134288 2.369248 2.568469 2.275181 16 H 2.755689 3.141942 2.376910 2.535813 2.985392 11 12 13 14 15 11 C 0.000000 12 H 1.083315 0.000000 13 H 1.082779 1.818780 0.000000 14 C 1.381769 2.146874 2.149127 0.000000 15 H 2.149036 3.083624 2.493986 1.082807 0.000000 16 H 2.146870 2.486277 3.083628 1.083341 1.818807 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 0.382940 -1.409495 0.509784 2 1 0 0.271711 -2.480169 0.401090 3 1 0 0.066013 -1.040013 1.480062 4 6 0 1.261969 -0.702812 -0.284950 5 1 0 1.849480 -1.218798 -1.043880 6 6 0 1.258591 0.708281 -0.285125 7 1 0 1.843455 1.226878 -1.044310 8 6 0 0.376300 1.411013 0.509615 9 1 0 0.260242 2.481175 0.400722 10 1 0 0.061747 1.040384 1.480255 11 6 0 -1.454908 -0.693986 -0.254367 12 1 0 -1.289612 -1.245431 -1.172059 13 1 0 -1.981006 -1.251760 0.510171 14 6 0 -1.458093 0.687779 -0.253701 15 1 0 -1.986926 1.242219 0.511416 16 1 0 -1.295900 1.240837 -1.171005 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992186 3.8660796 2.4555865 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.05766 -0.95267 -0.92621 -0.80597 -0.75185 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46228 -0.46105 -0.44023 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03066 0.09826 0.18495 0.19365 Alpha virt. eigenvalues -- 0.20969 0.21010 0.21629 0.21822 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23495 0.23825 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24461 0.24928 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268534 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.865330 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.850782 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153812 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862501 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153985 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862492 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.268374 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865345 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850800 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280331 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856143 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.862545 0.000000 0.000000 0.000000 14 C 0.000000 4.280338 0.000000 0.000000 15 H 0.000000 0.000000 0.862553 0.000000 16 H 0.000000 0.000000 0.000000 0.856134 Mulliken charges: 1 1 C -0.268534 2 H 0.134670 3 H 0.149218 4 C -0.153812 5 H 0.137499 6 C -0.153985 7 H 0.137508 8 C -0.268374 9 H 0.134655 10 H 0.149200 11 C -0.280331 12 H 0.143857 13 H 0.137455 14 C -0.280338 15 H 0.137447 16 H 0.143866 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015353 4 C -0.016313 6 C -0.016477 8 C 0.015481 11 C 0.000981 14 C 0.000975 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5317 Y= -0.0008 Z= 0.1477 Tot= 0.5518 N-N= 1.440468499941D+02 E-N=-2.461436363672D+02 KE=-2.102705301991D+01 1|1| IMPERIAL COLLEGE-CHWS-276|FTS|RPM6|ZDO|C6H10|LB3714|21-Mar-2017|0 ||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=u ltrafine||Title Card Required||0,1|C,-1.0329571286,0.7152119185,-0.033 8518356|H,-1.1066624543,-0.3586688983,-0.1428280855|H,-1.352125943,1.0 720086906,0.9404308344|C,-0.188982284,1.4540023742,-0.8373369444|H,0.4 082366099,0.9603559795,-1.6035148589|C,-0.243315258,2.8640523055,-0.83 54566988|H,0.3138964851,3.4042164804,-1.6003809915|C,-1.1414444523,3.5 336379783,-0.0299138873|H,-1.2972844142,4.5990203373,-0.1359747353|H,- 1.4315119756,3.1508923404,0.9436450931|C,-2.903891751,1.3646457428,-0. 7764174069|H,-2.7290854021,0.8204732696,-1.696683917|H,-3.400904642,0. 7874471634,-0.0068527703|C,-2.9569636219,2.7453924303,-0.7737397654|H, -3.4968656797,3.2795819401,-0.0019763815|H,-2.8251380482,3.3048893474, -1.6920061291||Version=EM64W-G09RevD.01|State=1-A|HF=0.1128602|RMSD=8. 325e-009|RMSF=1.281e-005|Dipole=-0.2083741,-0.0079455,0.0604276|PG=C01 [X(C6H10)]||@ "A LITTLE BIT GOES A LONG WAY" R.S. MULLIKEN AS QUOTED BY K. RUEDENBERG Job cpu time: 0 days 0 hours 0 minutes 24.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 21 12:28:33 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=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=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1 Attempt 2\Straight\lb3714_ex1_ts_pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.0329571286,0.7152119185,-0.0338518356 H,0,-1.1066624543,-0.3586688983,-0.1428280855 H,0,-1.352125943,1.0720086906,0.9404308344 C,0,-0.188982284,1.4540023742,-0.8373369444 H,0,0.4082366099,0.9603559795,-1.6035148589 C,0,-0.243315258,2.8640523055,-0.8354566988 H,0,0.3138964851,3.4042164804,-1.6003809915 C,0,-1.1414444523,3.5336379783,-0.0299138873 H,0,-1.2972844142,4.5990203373,-0.1359747353 H,0,-1.4315119756,3.1508923404,0.9436450931 C,0,-2.903891751,1.3646457428,-0.7764174069 H,0,-2.7290854021,0.8204732696,-1.696683917 H,0,-3.400904642,0.7874471634,-0.0068527703 C,0,-2.9569636219,2.7453924303,-0.7737397654 H,0,-3.4968656797,3.2795819401,-0.0019763815 H,0,-2.8251380482,3.3048893474,-1.6920061291 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0819 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0855 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3797 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.1151 calculate D2E/DX2 analytically ! ! R5 R(3,11) 2.3326 calculate D2E/DX2 analytically ! ! R6 R(3,13) 2.275 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.0897 calculate D2E/DX2 analytically ! ! R8 R(4,6) 1.4111 calculate D2E/DX2 analytically ! ! R9 R(6,7) 1.0897 calculate D2E/DX2 analytically ! ! R10 R(6,8) 1.3798 calculate D2E/DX2 analytically ! ! R11 R(8,9) 1.0819 calculate D2E/DX2 analytically ! ! R12 R(8,10) 1.0856 calculate D2E/DX2 analytically ! ! R13 R(8,14) 2.1144 calculate D2E/DX2 analytically ! ! R14 R(10,14) 2.3326 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0833 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0828 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.3818 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.0828 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.0833 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.3667 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.9637 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 102.0723 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 121.7701 calculate D2E/DX2 analytically ! ! A5 A(4,1,11) 99.917 calculate D2E/DX2 analytically ! ! A6 A(1,3,13) 81.3708 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 120.1416 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 120.7124 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 118.3415 calculate D2E/DX2 analytically ! ! A10 A(4,6,7) 118.3413 calculate D2E/DX2 analytically ! ! A11 A(4,6,8) 120.714 calculate D2E/DX2 analytically ! ! A12 A(7,6,8) 120.1398 calculate D2E/DX2 analytically ! ! A13 A(6,8,9) 120.9558 calculate D2E/DX2 analytically ! ! A14 A(6,8,10) 121.7625 calculate D2E/DX2 analytically ! ! A15 A(6,8,14) 99.9397 calculate D2E/DX2 analytically ! ! A16 A(9,8,10) 113.3665 calculate D2E/DX2 analytically ! ! A17 A(9,8,14) 102.0598 calculate D2E/DX2 analytically ! ! A18 A(1,11,12) 90.0726 calculate D2E/DX2 analytically ! ! A19 A(1,11,13) 89.5891 calculate D2E/DX2 analytically ! ! A20 A(1,11,14) 109.884 calculate D2E/DX2 analytically ! ! A21 A(3,11,12) 117.0568 calculate D2E/DX2 analytically ! ! A22 A(3,11,14) 98.5971 calculate D2E/DX2 analytically ! ! A23 A(12,11,13) 114.2083 calculate D2E/DX2 analytically ! ! A24 A(12,11,14) 120.6501 calculate D2E/DX2 analytically ! ! A25 A(13,11,14) 120.9086 calculate D2E/DX2 analytically ! ! A26 A(8,14,11) 109.8905 calculate D2E/DX2 analytically ! ! A27 A(8,14,15) 89.6264 calculate D2E/DX2 analytically ! ! A28 A(8,14,16) 90.067 calculate D2E/DX2 analytically ! ! A29 A(10,14,11) 98.6282 calculate D2E/DX2 analytically ! ! A30 A(10,14,15) 73.4742 calculate D2E/DX2 analytically ! ! A31 A(10,14,16) 117.0466 calculate D2E/DX2 analytically ! ! A32 A(11,14,15) 120.8976 calculate D2E/DX2 analytically ! ! A33 A(11,14,16) 120.6476 calculate D2E/DX2 analytically ! ! A34 A(15,14,16) 114.2064 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,13) -79.337 calculate D2E/DX2 analytically ! ! D2 D(4,1,3,13) 122.7206 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,5) 0.6964 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,6) 170.2552 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,5) 156.9911 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,6) -33.4501 calculate D2E/DX2 analytically ! ! D7 D(11,1,4,5) -109.9441 calculate D2E/DX2 analytically ! ! D8 D(11,1,4,6) 59.6147 calculate D2E/DX2 analytically ! ! D9 D(2,1,11,12) -54.098 calculate D2E/DX2 analytically ! ! D10 D(2,1,11,13) 60.1104 calculate D2E/DX2 analytically ! ! D11 D(2,1,11,14) -176.9569 calculate D2E/DX2 analytically ! ! D12 D(4,1,11,12) 70.7572 calculate D2E/DX2 analytically ! ! D13 D(4,1,11,13) -175.0344 calculate D2E/DX2 analytically ! ! D14 D(4,1,11,14) -52.1017 calculate D2E/DX2 analytically ! ! D15 D(1,3,11,13) 123.3238 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,7) -169.7302 calculate D2E/DX2 analytically ! ! D17 D(1,4,6,8) 0.0101 calculate D2E/DX2 analytically ! ! D18 D(5,4,6,7) 0.0127 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,8) 169.7529 calculate D2E/DX2 analytically ! ! D20 D(4,6,8,9) -170.2716 calculate D2E/DX2 analytically ! ! D21 D(4,6,8,10) 33.4794 calculate D2E/DX2 analytically ! ! D22 D(4,6,8,14) -59.6338 calculate D2E/DX2 analytically ! ! D23 D(7,6,8,9) -0.7152 calculate D2E/DX2 analytically ! ! D24 D(7,6,8,10) -156.9643 calculate D2E/DX2 analytically ! ! D25 D(7,6,8,14) 109.9225 calculate D2E/DX2 analytically ! ! D26 D(6,8,14,11) 52.037 calculate D2E/DX2 analytically ! ! D27 D(6,8,14,15) 174.9752 calculate D2E/DX2 analytically ! ! D28 D(6,8,14,16) -70.8183 calculate D2E/DX2 analytically ! ! D29 D(9,8,14,11) 176.8877 calculate D2E/DX2 analytically ! ! D30 D(9,8,14,15) -60.1741 calculate D2E/DX2 analytically ! ! D31 D(9,8,14,16) 54.0324 calculate D2E/DX2 analytically ! ! D32 D(1,11,14,8) 0.0392 calculate D2E/DX2 analytically ! ! D33 D(1,11,14,10) -26.1427 calculate D2E/DX2 analytically ! ! D34 D(1,11,14,15) -101.9916 calculate D2E/DX2 analytically ! ! D35 D(1,11,14,16) 102.503 calculate D2E/DX2 analytically ! ! D36 D(3,11,14,8) 26.205 calculate D2E/DX2 analytically ! ! D37 D(3,11,14,10) 0.0232 calculate D2E/DX2 analytically ! ! D38 D(3,11,14,15) -75.8258 calculate D2E/DX2 analytically ! ! D39 D(3,11,14,16) 128.6688 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,8) -102.4286 calculate D2E/DX2 analytically ! ! D41 D(12,11,14,10) -128.6104 calculate D2E/DX2 analytically ! ! D42 D(12,11,14,15) 155.5407 calculate D2E/DX2 analytically ! ! D43 D(12,11,14,16) 0.0353 calculate D2E/DX2 analytically ! ! D44 D(13,11,14,8) 102.0235 calculate D2E/DX2 analytically ! ! D45 D(13,11,14,10) 75.8417 calculate D2E/DX2 analytically ! ! D46 D(13,11,14,15) -0.0072 calculate D2E/DX2 analytically ! ! D47 D(13,11,14,16) -155.5126 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 -1.032957 0.715212 -0.033852 2 1 0 -1.106662 -0.358669 -0.142828 3 1 0 -1.352126 1.072009 0.940431 4 6 0 -0.188982 1.454002 -0.837337 5 1 0 0.408237 0.960356 -1.603515 6 6 0 -0.243315 2.864052 -0.835457 7 1 0 0.313896 3.404216 -1.600381 8 6 0 -1.141444 3.533638 -0.029914 9 1 0 -1.297284 4.599020 -0.135975 10 1 0 -1.431512 3.150892 0.943645 11 6 0 -2.903892 1.364646 -0.776417 12 1 0 -2.729085 0.820473 -1.696684 13 1 0 -3.400905 0.787447 -0.006853 14 6 0 -2.956964 2.745392 -0.773740 15 1 0 -3.496866 3.279582 -0.001976 16 1 0 -2.825138 3.304889 -1.692006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081910 0.000000 3 H 1.085541 1.811226 0.000000 4 C 1.379744 2.147151 2.158537 0.000000 5 H 2.144989 2.483617 3.095642 1.089672 0.000000 6 C 2.425617 3.407497 2.755841 1.411098 2.153716 7 H 3.390984 4.278055 3.830215 2.153708 2.445683 8 C 2.820516 3.894100 2.654350 2.425696 3.391093 9 H 3.894132 4.961357 3.688017 3.407548 4.278125 10 H 2.654597 3.688221 2.080401 2.755941 3.830293 11 C 2.115080 2.569296 2.332634 2.717063 3.437693 12 H 2.377592 2.537144 2.985576 2.755351 3.141821 13 H 2.369203 2.568194 2.275042 3.383851 4.133858 14 C 2.893245 3.668359 2.883418 3.055070 3.898648 15 H 3.556382 4.355431 3.218916 3.869452 4.815969 16 H 3.559188 4.332986 3.753031 3.332500 3.994919 6 7 8 9 10 6 C 0.000000 7 H 1.089666 0.000000 8 C 1.379812 2.145025 0.000000 9 H 2.147147 2.483535 1.081931 0.000000 10 H 2.158539 3.095592 1.085565 1.811262 0.000000 11 C 3.054566 3.897810 2.892752 3.667769 2.883955 12 H 3.331213 3.993087 3.558088 4.331661 3.753117 13 H 3.869011 4.815243 3.556298 4.355454 3.219911 14 C 2.716943 3.437428 2.114407 2.568505 2.332562 15 H 3.384220 4.134288 2.369248 2.568469 2.275181 16 H 2.755689 3.141942 2.376910 2.535813 2.985392 11 12 13 14 15 11 C 0.000000 12 H 1.083315 0.000000 13 H 1.082779 1.818780 0.000000 14 C 1.381769 2.146874 2.149127 0.000000 15 H 2.149036 3.083624 2.493986 1.082807 0.000000 16 H 2.146870 2.486277 3.083628 1.083341 1.818807 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 0.382940 -1.409495 0.509784 2 1 0 0.271711 -2.480169 0.401090 3 1 0 0.066013 -1.040013 1.480062 4 6 0 1.261969 -0.702812 -0.284950 5 1 0 1.849480 -1.218798 -1.043880 6 6 0 1.258591 0.708281 -0.285125 7 1 0 1.843455 1.226878 -1.044310 8 6 0 0.376300 1.411013 0.509615 9 1 0 0.260242 2.481175 0.400722 10 1 0 0.061747 1.040384 1.480255 11 6 0 -1.454908 -0.693986 -0.254367 12 1 0 -1.289612 -1.245431 -1.172059 13 1 0 -1.981006 -1.251760 0.510171 14 6 0 -1.458093 0.687779 -0.253701 15 1 0 -1.986926 1.242219 0.511416 16 1 0 -1.295900 1.240837 -1.171005 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992186 3.8660796 2.4555865 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0468499941 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1 Attempt 2\Straight\lb3714_ex1_ts_pm6.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=895124. 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) = 0.112860208236 A.U. after 2 cycles NFock= 1 Conv=0.16D-08 -V/T= 1.0054 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.53D-01 Max=3.92D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.29D-02 Max=2.20D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=4.89D-03 Max=3.27D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.42D-04 Max=8.91D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.67D-04 Max=1.21D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.69D-05 Max=1.10D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.46D-06 Max=1.11D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=3.60D-07 Max=2.11D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 20 RMS=5.31D-08 Max=6.73D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 1 RMS=1.42D-08 Max=1.59D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=2.50D-09 Max=1.28D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 54.49 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.05766 -0.95267 -0.92621 -0.80597 -0.75185 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46228 -0.46105 -0.44023 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03066 0.09826 0.18495 0.19365 Alpha virt. eigenvalues -- 0.20969 0.21010 0.21629 0.21822 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23495 0.23825 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24461 0.24928 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268534 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.865330 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.850782 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153812 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862501 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153985 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862492 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.268374 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865345 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850800 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280331 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856143 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.862545 0.000000 0.000000 0.000000 14 C 0.000000 4.280338 0.000000 0.000000 15 H 0.000000 0.000000 0.862553 0.000000 16 H 0.000000 0.000000 0.000000 0.856134 Mulliken charges: 1 1 C -0.268534 2 H 0.134670 3 H 0.149218 4 C -0.153812 5 H 0.137499 6 C -0.153985 7 H 0.137508 8 C -0.268374 9 H 0.134655 10 H 0.149200 11 C -0.280331 12 H 0.143857 13 H 0.137455 14 C -0.280338 15 H 0.137447 16 H 0.143866 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015354 4 C -0.016313 6 C -0.016477 8 C 0.015481 11 C 0.000981 14 C 0.000975 APT charges: 1 1 C -0.219955 2 H 0.154935 3 H 0.122243 4 C -0.194115 5 H 0.154259 6 C -0.194604 7 H 0.154296 8 C -0.219593 9 H 0.154942 10 H 0.122214 11 C -0.303702 12 H 0.135686 13 H 0.150707 14 C -0.303824 15 H 0.150700 16 H 0.135735 Sum of APT charges = -0.00008 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.057223 4 C -0.039856 6 C -0.040308 8 C 0.057563 11 C -0.017309 14 C -0.017389 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5317 Y= -0.0008 Z= 0.1477 Tot= 0.5518 N-N= 1.440468499941D+02 E-N=-2.461436363689D+02 KE=-2.102705301927D+01 Exact polarizability: 62.761 -0.013 67.156 -6.717 -0.018 33.557 Approx polarizability: 52.479 -0.017 60.150 -7.645 -0.018 24.970 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 --- -948.5784 -3.1240 -1.1907 -0.1347 -0.0060 2.4000 Low frequencies --- 4.8741 145.0898 200.5358 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5141567 4.9015965 3.6315780 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 -- -948.5784 145.0897 200.5358 Red. masses -- 6.8313 2.0455 4.7251 Frc consts -- 3.6216 0.0254 0.1120 IR Inten -- 15.7329 0.5780 2.1964 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 -0.09 0.09 -0.07 0.05 0.05 0.24 -0.14 0.10 2 1 0.10 -0.06 0.07 -0.06 0.04 0.14 0.26 -0.14 0.10 3 1 -0.25 0.07 -0.17 -0.10 0.12 0.02 0.03 -0.10 0.01 4 6 -0.03 -0.11 0.04 -0.01 -0.02 0.05 0.12 -0.08 0.06 5 1 -0.10 0.05 -0.13 0.00 -0.08 0.10 0.22 -0.04 0.12 6 6 -0.03 0.11 0.04 0.01 -0.02 -0.05 -0.12 -0.08 -0.06 7 1 -0.10 -0.05 -0.13 0.00 -0.08 -0.10 -0.22 -0.04 -0.12 8 6 0.33 0.09 0.09 0.07 0.05 -0.05 -0.24 -0.15 -0.10 9 1 0.10 0.06 0.07 0.06 0.04 -0.14 -0.26 -0.14 -0.10 10 1 -0.25 -0.07 -0.17 0.10 0.12 -0.02 -0.03 -0.10 -0.01 11 6 -0.31 0.14 -0.12 0.07 -0.04 -0.16 -0.02 0.21 -0.09 12 1 0.19 -0.05 0.08 0.20 0.21 -0.29 0.17 0.30 -0.09 13 1 0.19 -0.05 0.08 0.02 -0.28 -0.37 0.09 0.09 -0.12 14 6 -0.31 -0.14 -0.12 -0.07 -0.04 0.16 0.01 0.21 0.09 15 1 0.19 0.05 0.08 -0.02 -0.28 0.37 -0.09 0.09 0.12 16 1 0.19 0.05 0.08 -0.20 0.21 0.30 -0.17 0.30 0.09 4 5 6 A A A Frequencies -- 272.3316 355.0718 406.8758 Red. masses -- 2.6565 2.7483 2.0297 Frc consts -- 0.1161 0.2042 0.1980 IR Inten -- 0.4119 0.6349 1.2541 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.07 0.16 -0.02 0.22 0.01 -0.05 0.01 -0.06 2 1 0.03 0.06 0.35 -0.09 0.21 0.26 0.06 0.00 -0.09 3 1 0.12 0.22 0.14 -0.02 0.47 -0.07 -0.28 -0.02 -0.13 4 6 -0.14 0.00 -0.09 0.13 0.00 -0.04 0.11 0.03 0.12 5 1 -0.33 -0.04 -0.21 0.19 -0.10 0.10 0.39 -0.01 0.36 6 6 -0.14 0.00 -0.09 0.13 0.00 -0.04 -0.11 0.03 -0.12 7 1 -0.33 0.04 -0.21 0.19 0.11 0.10 -0.39 -0.01 -0.36 8 6 0.03 -0.07 0.16 -0.02 -0.22 0.01 0.05 0.01 0.06 9 1 0.03 -0.06 0.35 -0.09 -0.21 0.26 -0.06 0.00 0.09 10 1 0.13 -0.22 0.14 -0.02 -0.47 -0.07 0.29 -0.02 0.13 11 6 0.10 0.00 -0.07 -0.11 0.00 0.00 -0.11 -0.03 -0.02 12 1 0.20 0.00 -0.06 -0.09 -0.01 0.01 -0.18 -0.06 -0.01 13 1 0.03 -0.01 -0.13 -0.09 -0.01 0.01 -0.17 0.03 -0.01 14 6 0.10 0.00 -0.07 -0.11 0.00 0.00 0.11 -0.03 0.02 15 1 0.03 0.01 -0.13 -0.09 0.01 0.01 0.17 0.03 0.01 16 1 0.20 0.00 -0.06 -0.09 0.01 0.01 0.18 -0.06 0.01 7 8 9 A A A Frequencies -- 467.4965 592.4198 661.9972 Red. masses -- 3.6315 2.3565 1.0869 Frc consts -- 0.4676 0.4873 0.2806 IR Inten -- 3.5595 3.2313 5.9902 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.02 0.08 -0.03 -0.09 0.07 -0.01 0.01 0.01 2 1 0.09 0.02 0.17 0.14 -0.08 -0.30 -0.02 0.01 0.02 3 1 0.01 0.13 0.00 -0.10 -0.48 0.17 0.02 0.02 0.02 4 6 -0.08 0.04 -0.07 -0.12 0.13 0.13 0.00 0.00 0.02 5 1 -0.25 0.07 -0.22 -0.22 0.04 0.08 -0.03 0.00 -0.01 6 6 0.08 0.04 0.07 0.12 0.13 -0.13 0.00 0.00 0.02 7 1 0.25 0.07 0.22 0.22 0.05 -0.08 -0.03 0.00 -0.01 8 6 -0.09 0.02 -0.08 0.03 -0.09 -0.07 -0.01 -0.01 0.01 9 1 -0.09 0.02 -0.17 -0.14 -0.08 0.30 -0.02 -0.01 0.02 10 1 -0.01 0.13 0.00 0.10 -0.48 -0.17 0.02 -0.02 0.02 11 6 -0.27 -0.07 -0.11 0.01 0.00 0.00 0.02 0.00 -0.05 12 1 -0.29 -0.05 -0.11 0.04 0.01 0.00 -0.47 -0.08 -0.08 13 1 -0.29 -0.06 -0.14 0.00 0.00 -0.01 0.41 0.08 0.29 14 6 0.27 -0.07 0.11 -0.01 0.00 0.00 0.02 0.00 -0.05 15 1 0.30 -0.06 0.14 0.00 0.00 0.01 0.41 -0.07 0.29 16 1 0.29 -0.05 0.11 -0.04 0.01 0.00 -0.47 0.07 -0.08 10 11 12 A A A Frequencies -- 712.9470 796.7934 863.1579 Red. masses -- 1.1619 1.2234 1.0314 Frc consts -- 0.3480 0.4576 0.4527 IR Inten -- 23.7817 0.0024 9.0556 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.02 -0.02 -0.03 -0.03 0.00 0.00 0.00 2 1 -0.32 0.10 -0.31 0.40 -0.11 0.33 0.00 0.00 0.00 3 1 0.29 -0.16 0.18 -0.36 0.14 -0.20 -0.02 -0.01 -0.01 4 6 0.05 0.01 0.03 -0.07 0.02 -0.03 0.01 0.00 0.00 5 1 -0.28 0.02 -0.24 0.05 0.01 0.06 -0.03 0.00 -0.03 6 6 0.05 -0.01 0.03 0.07 0.02 0.03 0.01 0.00 0.00 7 1 -0.28 -0.03 -0.24 -0.05 0.01 -0.06 -0.03 0.00 -0.03 8 6 0.01 -0.04 0.02 0.02 -0.03 0.03 0.00 0.00 0.00 9 1 -0.32 -0.10 -0.31 -0.40 -0.11 -0.33 0.00 0.00 0.00 10 1 0.29 0.16 0.18 0.36 0.14 0.20 -0.02 0.01 -0.01 11 6 -0.03 0.00 -0.02 0.02 0.01 0.01 0.01 0.00 -0.03 12 1 0.01 0.02 -0.02 0.03 -0.02 0.03 0.05 -0.42 0.26 13 1 -0.04 -0.01 -0.04 0.06 0.02 0.04 -0.22 0.42 0.16 14 6 -0.03 0.00 -0.02 -0.02 0.01 -0.01 0.01 0.00 -0.03 15 1 -0.04 0.01 -0.04 -0.06 0.02 -0.04 -0.21 -0.42 0.16 16 1 0.01 -0.02 -0.02 -0.03 -0.02 -0.03 0.04 0.42 0.26 13 14 15 A A A Frequencies -- 898.0027 924.2182 927.0482 Red. masses -- 1.2697 1.1337 1.0662 Frc consts -- 0.6032 0.5705 0.5399 IR Inten -- 8.8794 26.7925 0.8784 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.05 -0.01 0.04 -0.01 0.00 0.00 0.00 2 1 0.32 -0.02 -0.06 0.45 -0.03 0.03 0.01 0.00 -0.02 3 1 0.27 -0.26 0.21 -0.27 -0.11 -0.05 -0.04 -0.01 -0.02 4 6 -0.01 0.04 -0.04 0.04 0.02 0.04 0.01 0.00 -0.01 5 1 0.20 -0.06 0.19 -0.34 0.02 -0.27 0.00 0.02 -0.03 6 6 -0.01 -0.04 -0.04 0.04 -0.02 0.04 -0.01 0.00 0.01 7 1 0.20 0.06 0.19 -0.34 -0.02 -0.27 0.00 0.02 0.03 8 6 0.03 -0.01 0.05 -0.01 -0.04 -0.01 0.00 0.00 0.00 9 1 0.32 0.02 -0.06 0.45 0.03 0.03 -0.01 0.00 0.02 10 1 0.27 0.26 0.21 -0.27 0.11 -0.05 0.05 -0.01 0.02 11 6 -0.05 -0.04 -0.03 0.00 -0.01 0.01 -0.01 0.00 0.05 12 1 -0.24 -0.01 -0.07 -0.09 0.02 -0.03 0.46 -0.02 0.13 13 1 -0.21 0.03 -0.10 -0.07 -0.02 -0.05 -0.45 0.02 -0.25 14 6 -0.05 0.04 -0.03 0.00 0.01 0.01 0.01 0.00 -0.05 15 1 -0.21 -0.03 -0.10 -0.07 0.02 -0.05 0.45 0.03 0.25 16 1 -0.24 0.01 -0.07 -0.10 -0.02 -0.03 -0.46 -0.02 -0.13 16 17 18 A A A Frequencies -- 954.6898 973.5431 1035.6128 Red. masses -- 1.3242 1.4213 1.1318 Frc consts -- 0.7111 0.7937 0.7152 IR Inten -- 5.4547 2.0756 0.7628 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.10 -0.03 0.02 -0.02 0.02 -0.03 -0.03 -0.02 2 1 -0.04 -0.11 0.42 -0.17 0.01 -0.05 0.19 -0.07 0.27 3 1 0.31 0.23 -0.01 0.20 0.00 0.07 0.39 -0.02 0.12 4 6 0.04 -0.02 0.03 -0.10 0.02 -0.08 0.01 0.02 0.02 5 1 -0.10 0.11 -0.17 0.48 -0.03 0.42 0.03 0.07 0.00 6 6 0.04 0.02 0.03 0.10 0.02 0.08 -0.01 0.02 -0.02 7 1 -0.10 -0.11 -0.17 -0.48 -0.04 -0.42 -0.03 0.07 0.00 8 6 -0.01 0.10 -0.03 -0.02 -0.02 -0.02 0.03 -0.03 0.02 9 1 -0.04 0.11 0.42 0.17 0.01 0.05 -0.19 -0.08 -0.27 10 1 0.31 -0.23 -0.01 -0.20 0.00 -0.07 -0.39 -0.02 -0.12 11 6 -0.02 -0.03 -0.01 -0.01 0.00 0.00 0.04 0.00 0.02 12 1 -0.21 0.02 -0.07 0.04 0.01 0.00 -0.29 0.10 -0.10 13 1 -0.21 0.02 -0.10 0.00 -0.02 -0.01 -0.28 0.05 -0.16 14 6 -0.02 0.03 -0.01 0.01 0.00 0.00 -0.04 0.00 -0.02 15 1 -0.21 -0.02 -0.10 0.00 -0.02 0.01 0.28 0.05 0.16 16 1 -0.20 -0.02 -0.07 -0.04 0.01 0.00 0.29 0.10 0.10 19 20 21 A A A Frequencies -- 1047.8403 1092.2817 1092.6955 Red. masses -- 1.4826 1.2178 1.3261 Frc consts -- 0.9591 0.8561 0.9329 IR Inten -- 10.1517 106.9379 6.5650 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.10 -0.04 0.07 -0.02 0.05 0.05 -0.03 0.03 2 1 -0.39 -0.05 0.28 -0.31 0.04 -0.17 -0.26 0.02 -0.06 3 1 0.15 0.31 -0.10 -0.39 0.08 -0.14 -0.25 0.12 -0.12 4 6 -0.01 0.06 0.07 0.00 -0.01 -0.03 -0.01 0.02 0.00 5 1 -0.04 0.20 -0.06 0.00 -0.04 0.00 0.00 0.09 -0.04 6 6 0.01 0.06 -0.07 0.00 0.02 -0.02 0.01 0.01 0.01 7 1 0.04 0.20 0.06 0.00 0.07 0.01 0.00 0.06 0.03 8 6 0.01 -0.10 0.04 0.04 0.01 0.04 -0.07 -0.04 -0.05 9 1 0.39 -0.05 -0.28 -0.19 -0.03 -0.13 0.37 0.04 0.13 10 1 -0.15 0.31 0.10 -0.26 -0.02 -0.08 0.39 0.14 0.17 11 6 -0.03 0.00 -0.01 0.06 -0.01 0.02 0.08 -0.01 0.02 12 1 0.20 -0.04 0.05 -0.42 0.08 -0.12 -0.26 -0.01 -0.04 13 1 0.13 -0.01 0.08 -0.35 0.09 -0.18 -0.19 0.07 -0.10 14 6 0.03 0.00 0.01 0.03 0.01 0.02 -0.09 -0.01 -0.02 15 1 -0.13 -0.02 -0.08 -0.25 -0.06 -0.13 0.32 0.11 0.16 16 1 -0.20 -0.04 -0.05 -0.29 -0.08 -0.09 0.41 0.03 0.09 22 23 24 A A A Frequencies -- 1132.4224 1176.4507 1247.8482 Red. masses -- 1.4926 1.2991 1.1550 Frc consts -- 1.1278 1.0594 1.0596 IR Inten -- 0.3242 3.2343 0.8773 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.03 0.04 -0.02 -0.05 0.00 0.05 2 1 -0.03 0.00 -0.02 0.04 0.06 -0.14 -0.03 -0.01 0.08 3 1 -0.07 0.04 -0.04 0.04 0.17 -0.05 -0.12 -0.20 0.10 4 6 0.00 0.00 0.00 -0.06 0.07 0.04 0.01 -0.03 -0.02 5 1 -0.01 0.01 -0.01 0.20 0.60 -0.13 0.26 0.55 -0.21 6 6 0.00 0.00 0.00 -0.06 -0.07 0.04 -0.01 -0.03 0.02 7 1 0.01 0.01 0.01 0.20 -0.60 -0.13 -0.26 0.55 0.21 8 6 -0.01 0.00 0.00 0.04 -0.04 -0.02 0.05 0.00 -0.05 9 1 0.03 0.00 0.02 0.04 -0.06 -0.14 0.03 -0.01 -0.08 10 1 0.07 0.04 0.04 0.04 -0.17 -0.05 0.12 -0.20 -0.10 11 6 -0.05 0.00 0.14 0.01 0.00 0.00 -0.01 0.00 0.00 12 1 -0.03 0.44 -0.17 -0.04 0.00 -0.01 0.01 0.01 -0.01 13 1 0.14 -0.46 -0.12 -0.05 0.01 -0.03 0.04 0.00 0.03 14 6 0.05 0.00 -0.14 0.01 0.00 0.00 0.01 0.00 0.00 15 1 -0.14 -0.46 0.12 -0.05 -0.01 -0.03 -0.04 0.00 -0.03 16 1 0.03 0.44 0.17 -0.04 0.00 -0.01 -0.01 0.01 0.01 25 26 27 A A A Frequencies -- 1298.0769 1306.1311 1324.1626 Red. masses -- 1.1635 1.0428 1.1123 Frc consts -- 1.1551 1.0481 1.1491 IR Inten -- 4.1908 0.3231 23.8769 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.03 0.00 0.01 -0.01 0.00 0.00 0.00 2 1 0.16 0.02 -0.30 0.04 0.00 0.02 -0.01 0.00 0.02 3 1 0.19 0.42 -0.12 0.04 -0.02 0.01 0.01 -0.02 0.01 4 6 -0.04 0.04 0.05 -0.01 0.00 0.01 0.00 0.00 0.00 5 1 -0.18 -0.30 0.16 0.00 -0.01 0.01 0.00 0.01 0.00 6 6 -0.04 -0.04 0.05 -0.01 0.00 0.01 0.00 0.00 0.00 7 1 -0.19 0.29 0.16 0.00 0.01 0.01 0.00 0.01 0.00 8 6 0.02 0.01 -0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 9 1 0.16 -0.01 -0.30 0.04 0.00 0.02 0.01 0.00 -0.02 10 1 0.19 -0.42 -0.12 0.04 0.02 0.01 -0.01 -0.02 -0.01 11 6 0.01 0.00 0.00 0.00 0.04 0.00 0.00 0.07 0.00 12 1 -0.02 -0.01 0.00 0.11 0.44 -0.22 -0.15 -0.41 0.26 13 1 -0.03 0.00 -0.02 -0.08 0.43 0.23 0.07 -0.39 -0.29 14 6 0.01 0.00 0.00 0.00 -0.04 0.00 -0.01 0.07 0.00 15 1 -0.03 0.00 -0.02 -0.08 -0.43 0.23 -0.07 -0.39 0.28 16 1 -0.02 0.01 0.00 0.11 -0.44 -0.22 0.15 -0.41 -0.26 28 29 30 A A A Frequencies -- 1328.2319 1388.7037 1443.9680 Red. masses -- 1.1035 2.1698 3.9007 Frc consts -- 1.1470 2.4655 4.7919 IR Inten -- 9.6769 15.5375 1.3767 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 0.03 0.10 0.07 -0.12 -0.03 0.08 -0.06 2 1 0.26 0.00 -0.42 -0.25 0.06 0.41 0.24 0.02 -0.05 3 1 0.15 0.44 -0.09 -0.01 -0.32 0.01 0.25 -0.08 0.09 4 6 -0.02 -0.03 0.03 -0.07 0.12 0.06 -0.05 -0.21 0.04 5 1 0.05 0.17 -0.05 -0.15 -0.18 0.18 0.09 0.03 0.01 6 6 0.02 -0.03 -0.03 -0.07 -0.12 0.07 -0.05 0.21 0.04 7 1 -0.06 0.17 0.05 -0.15 0.18 0.18 0.09 -0.03 0.01 8 6 0.03 -0.02 -0.03 0.10 -0.07 -0.12 -0.03 -0.08 -0.06 9 1 -0.26 -0.01 0.42 -0.25 -0.06 0.41 0.24 -0.02 -0.05 10 1 -0.15 0.44 0.09 -0.01 0.32 0.01 0.25 0.08 0.09 11 6 0.00 0.00 0.00 0.02 0.04 0.01 0.07 0.26 0.03 12 1 0.00 -0.02 0.01 -0.08 -0.03 0.02 -0.30 -0.06 0.12 13 1 0.00 0.00 -0.01 -0.05 -0.02 -0.08 -0.14 -0.04 -0.31 14 6 0.00 0.00 0.00 0.02 -0.04 0.01 0.07 -0.25 0.03 15 1 0.00 0.00 0.01 -0.05 0.02 -0.08 -0.14 0.04 -0.31 16 1 0.00 -0.02 -0.01 -0.08 0.03 0.02 -0.30 0.05 0.12 31 32 33 A A A Frequencies -- 1605.8698 1609.6790 2704.6839 Red. masses -- 8.9509 7.0481 1.0872 Frc consts -- 13.5999 10.7597 4.6859 IR Inten -- 1.6013 0.1675 0.7440 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.14 0.12 -0.20 -0.19 0.20 0.00 -0.01 -0.01 2 1 -0.05 -0.09 0.05 0.02 -0.16 -0.09 0.01 0.08 0.00 3 1 -0.11 0.13 0.01 -0.09 0.16 0.09 -0.05 0.05 0.14 4 6 0.14 0.34 -0.12 0.25 0.21 -0.24 0.00 0.00 0.00 5 1 -0.01 0.03 -0.07 -0.08 -0.37 0.00 0.02 -0.02 -0.03 6 6 0.15 -0.35 -0.13 -0.25 0.20 0.23 0.00 0.00 0.00 7 1 -0.01 -0.02 -0.07 0.08 -0.37 0.00 -0.02 -0.02 0.03 8 6 -0.12 0.15 0.13 0.20 -0.18 -0.20 0.00 -0.01 0.01 9 1 -0.05 0.10 0.04 -0.02 -0.16 0.09 -0.01 0.09 0.00 10 1 -0.12 -0.14 0.02 0.09 0.16 -0.09 0.05 0.05 -0.14 11 6 -0.01 0.39 0.00 -0.01 0.02 -0.01 -0.02 0.00 0.05 12 1 -0.08 0.00 0.19 0.00 -0.02 0.02 0.06 -0.26 -0.39 13 1 0.11 0.00 -0.18 0.06 -0.03 0.02 0.24 0.27 -0.33 14 6 -0.01 -0.39 -0.01 0.01 0.01 0.01 0.02 0.00 -0.05 15 1 0.11 0.01 -0.18 -0.05 -0.03 -0.02 -0.24 0.27 0.33 16 1 -0.08 0.00 0.19 0.00 -0.02 -0.01 -0.06 -0.26 0.39 34 35 36 A A A Frequencies -- 2708.7092 2711.7500 2735.8090 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7091 4.7169 4.8809 IR Inten -- 26.4365 10.0225 86.9638 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 -0.04 0.01 -0.04 -0.04 0.00 0.00 0.00 2 1 0.05 0.35 0.01 0.05 0.37 0.01 0.01 0.06 0.00 3 1 -0.18 0.16 0.52 -0.17 0.16 0.49 -0.01 0.01 0.03 4 6 -0.01 0.00 0.01 -0.01 0.01 0.01 0.00 0.00 0.00 5 1 0.09 -0.08 -0.11 0.11 -0.10 -0.14 0.02 -0.02 -0.02 6 6 -0.01 0.00 0.01 0.01 0.01 -0.01 0.00 0.00 0.00 7 1 0.09 0.08 -0.11 -0.11 -0.10 0.14 0.02 0.02 -0.02 8 6 0.01 0.04 -0.04 -0.01 -0.04 0.04 0.00 0.00 0.00 9 1 0.05 -0.36 0.01 -0.05 0.36 -0.01 0.01 -0.06 0.00 10 1 -0.18 -0.17 0.53 0.16 0.16 -0.48 -0.01 -0.01 0.03 11 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.03 0.00 -0.06 12 1 0.00 -0.02 -0.02 -0.02 0.07 0.10 -0.06 0.27 0.39 13 1 0.03 0.04 -0.04 -0.06 -0.07 0.09 -0.24 -0.29 0.34 14 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.03 0.00 -0.06 15 1 0.03 -0.03 -0.04 0.06 -0.07 -0.09 -0.24 0.29 0.34 16 1 0.00 0.01 -0.02 0.01 0.07 -0.10 -0.06 -0.27 0.39 37 38 39 A A A Frequencies -- 2752.0799 2758.4335 2762.5921 Red. masses -- 1.0730 1.0529 1.0516 Frc consts -- 4.7882 4.7203 4.7288 IR Inten -- 65.9006 90.7426 28.1703 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.01 0.00 0.02 0.00 -0.01 -0.03 0.02 2 1 0.02 0.16 0.01 -0.03 -0.28 -0.03 0.06 0.50 0.05 3 1 -0.04 0.03 0.11 -0.02 0.03 0.07 0.10 -0.13 -0.32 4 6 0.03 -0.03 -0.03 -0.01 0.01 0.02 0.00 0.00 0.00 5 1 -0.37 0.32 0.47 0.16 -0.14 -0.20 0.01 -0.01 -0.01 6 6 -0.03 -0.03 0.03 -0.01 -0.01 0.02 0.00 0.00 0.00 7 1 0.37 0.32 -0.47 0.16 0.14 -0.20 -0.02 -0.02 0.03 8 6 0.00 -0.02 0.01 0.00 -0.02 0.00 0.01 -0.03 -0.02 9 1 -0.02 0.16 -0.01 -0.04 0.28 -0.03 -0.06 0.50 -0.05 10 1 0.04 0.03 -0.11 -0.02 -0.04 0.07 -0.10 -0.13 0.32 11 6 0.00 0.00 0.00 -0.01 -0.03 -0.01 0.01 0.02 0.00 12 1 -0.01 0.02 0.04 -0.07 0.21 0.35 0.04 -0.13 -0.21 13 1 0.01 0.01 -0.02 0.19 0.20 -0.28 -0.11 -0.12 0.16 14 6 0.00 0.00 0.00 -0.01 0.03 -0.01 -0.01 0.02 0.00 15 1 -0.01 0.01 0.02 0.19 -0.20 -0.28 0.11 -0.11 -0.16 16 1 0.01 0.02 -0.04 -0.07 -0.21 0.36 -0.04 -0.13 0.21 40 41 42 A A A Frequencies -- 2763.7519 2771.6707 2774.1358 Red. masses -- 1.0706 1.0499 1.0525 Frc consts -- 4.8181 4.7522 4.7722 IR Inten -- 118.0766 24.7948 140.9223 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.02 -0.01 -0.03 0.02 0.01 0.01 -0.01 2 1 -0.01 -0.10 -0.02 0.06 0.51 0.05 -0.03 -0.26 -0.03 3 1 -0.07 0.07 0.20 0.09 -0.12 -0.29 -0.06 0.07 0.19 4 6 0.03 -0.02 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 5 1 -0.34 0.29 0.42 -0.04 0.03 0.05 -0.04 0.03 0.05 6 6 0.03 0.02 -0.04 0.00 0.01 0.00 0.00 0.00 0.00 7 1 -0.33 -0.29 0.42 -0.04 -0.03 0.04 0.04 0.03 -0.05 8 6 0.01 0.00 -0.02 -0.01 0.03 0.02 -0.01 0.01 0.01 9 1 -0.01 0.09 -0.01 0.06 -0.51 0.05 0.03 -0.25 0.03 10 1 -0.07 -0.07 0.20 0.09 0.12 -0.29 0.06 0.07 -0.18 11 6 0.00 -0.01 -0.01 -0.01 -0.02 0.00 0.01 0.04 0.00 12 1 -0.03 0.10 0.17 -0.04 0.11 0.19 0.07 -0.22 -0.37 13 1 0.07 0.08 -0.11 0.12 0.12 -0.18 -0.21 -0.22 0.31 14 6 0.00 0.01 0.00 -0.01 0.02 0.00 -0.01 0.04 0.00 15 1 0.07 -0.07 -0.11 0.13 -0.13 -0.18 0.21 -0.22 -0.31 16 1 -0.03 -0.10 0.16 -0.04 -0.12 0.20 -0.07 -0.22 0.37 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 410.24131 466.81429 734.95322 X 0.99964 -0.00097 -0.02686 Y 0.00096 1.00000 -0.00007 Z 0.02686 0.00004 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21113 0.18554 0.11785 Rotational constants (GHZ): 4.39922 3.86608 2.45559 1 imaginary frequencies ignored. Zero-point vibrational energy 339295.7 (Joules/Mol) 81.09361 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.75 288.53 391.82 510.87 585.40 (Kelvin) 672.62 852.36 952.47 1025.77 1146.41 1241.89 1292.02 1329.74 1333.81 1373.58 1400.71 1490.01 1507.61 1571.55 1572.14 1629.30 1692.65 1795.37 1867.64 1879.23 1905.17 1911.03 1998.03 2077.55 2310.49 2315.97 3891.43 3897.22 3901.60 3936.21 3959.62 3968.77 3974.75 3976.42 3987.81 3991.36 Zero-point correction= 0.129231 (Hartree/Particle) Thermal correction to Energy= 0.135649 Thermal correction to Enthalpy= 0.136593 Thermal correction to Gibbs Free Energy= 0.099767 Sum of electronic and zero-point Energies= 0.242091 Sum of electronic and thermal Energies= 0.248509 Sum of electronic and thermal Enthalpies= 0.249453 Sum of electronic and thermal Free Energies= 0.212627 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.121 24.776 77.508 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.445 Vibrational 83.344 18.815 11.933 Vibration 1 0.616 1.908 2.736 Vibration 2 0.638 1.839 2.128 Vibration 3 0.675 1.724 1.581 Vibration 4 0.731 1.565 1.144 Vibration 5 0.772 1.455 0.938 Vibration 6 0.825 1.322 0.745 Vibration 7 0.950 1.048 0.463 Q Log10(Q) Ln(Q) Total Bot 0.129023D-45 -45.889333 -105.664094 Total V=0 0.356967D+14 13.552629 31.206080 Vib (Bot) 0.328702D-58 -58.483198 -134.662540 Vib (Bot) 1 0.139949D+01 0.145970 0.336109 Vib (Bot) 2 0.994109D+00 -0.002566 -0.005908 Vib (Bot) 3 0.708809D+00 -0.149471 -0.344169 Vib (Bot) 4 0.517893D+00 -0.285760 -0.657986 Vib (Bot) 5 0.435845D+00 -0.360668 -0.830468 Vib (Bot) 6 0.361563D+00 -0.441816 -1.017318 Vib (Bot) 7 0.254014D+00 -0.595143 -1.370368 Vib (V=0) 0.909417D+01 0.958763 2.207634 Vib (V=0) 1 0.198613D+01 0.298007 0.686187 Vib (V=0) 2 0.161277D+01 0.207572 0.477952 Vib (V=0) 3 0.136742D+01 0.135901 0.312923 Vib (V=0) 4 0.121987D+01 0.086314 0.198745 Vib (V=0) 5 0.116330D+01 0.065690 0.151257 Vib (V=0) 6 0.111703D+01 0.048065 0.110675 Vib (V=0) 7 0.106082D+01 0.025643 0.059045 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134298D+06 5.128068 11.807813 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003063 0.000004670 -0.000004063 2 1 0.000001331 -0.000000024 -0.000003837 3 1 0.000013654 -0.000002217 0.000012975 4 6 -0.000015479 -0.000017755 0.000000790 5 1 0.000002117 -0.000001099 0.000001911 6 6 -0.000029037 0.000037675 0.000019208 7 1 0.000003899 0.000002070 0.000003761 8 6 0.000040749 -0.000011211 -0.000010743 9 1 -0.000000733 -0.000002865 -0.000000312 10 1 0.000004720 0.000000751 0.000001931 11 6 0.000002217 0.000025034 -0.000001429 12 1 -0.000003298 -0.000004048 -0.000001612 13 1 -0.000010235 0.000003032 -0.000001411 14 6 -0.000008775 -0.000034495 -0.000014079 15 1 0.000001428 0.000001408 -0.000003068 16 1 -0.000005621 -0.000000924 -0.000000023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040749 RMS 0.000012814 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000040704 RMS 0.000005882 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 --- -0.09127 0.00164 0.00616 0.00753 0.01017 Eigenvalues --- 0.01230 0.01522 0.01627 0.01868 0.02016 Eigenvalues --- 0.02120 0.02502 0.02569 0.02867 0.03190 Eigenvalues --- 0.03912 0.04279 0.04494 0.04598 0.05591 Eigenvalues --- 0.06032 0.06100 0.06876 0.08287 0.09888 Eigenvalues --- 0.10821 0.10937 0.12412 0.21575 0.22377 Eigenvalues --- 0.24867 0.26004 0.26487 0.26987 0.27083 Eigenvalues --- 0.27194 0.27698 0.27824 0.39937 0.54361 Eigenvalues --- 0.55800 0.63930 Eigenvectors required to have negative eigenvalues: R13 R4 D21 D24 D6 1 0.56923 0.51730 -0.21230 -0.19269 0.17145 A6 R8 R17 D5 R10 1 0.16753 0.15589 -0.15365 0.15357 -0.13790 Angle between quadratic step and forces= 72.80 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00034375 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04451 0.00000 0.00000 0.00002 0.00002 2.04454 R2 2.05138 0.00000 0.00000 0.00003 0.00003 2.05141 R3 2.60734 -0.00001 0.00000 0.00004 0.00004 2.60738 R4 3.99692 0.00000 0.00000 -0.00066 -0.00066 3.99626 R5 4.40804 0.00001 0.00000 0.00035 0.00035 4.40839 R6 4.29921 0.00001 0.00000 0.00066 0.00066 4.29987 R7 2.05918 0.00000 0.00000 -0.00001 -0.00001 2.05918 R8 2.66659 0.00002 0.00000 0.00002 0.00002 2.66661 R9 2.05917 0.00000 0.00000 0.00001 0.00001 2.05918 R10 2.60747 -0.00004 0.00000 -0.00009 -0.00009 2.60738 R11 2.04455 0.00000 0.00000 -0.00002 -0.00002 2.04454 R12 2.05142 0.00000 0.00000 -0.00001 -0.00001 2.05141 R13 3.99565 0.00002 0.00000 0.00061 0.00061 3.99626 R14 4.40790 0.00001 0.00000 0.00048 0.00048 4.40838 R15 2.04717 0.00000 0.00000 0.00003 0.00003 2.04720 R16 2.04616 0.00000 0.00000 0.00003 0.00003 2.04619 R17 2.61116 -0.00002 0.00000 -0.00002 -0.00002 2.61114 R18 2.04621 0.00000 0.00000 -0.00002 -0.00002 2.04619 R19 2.04722 0.00000 0.00000 -0.00002 -0.00002 2.04720 A1 1.97862 0.00000 0.00000 -0.00001 -0.00001 1.97862 A2 2.11122 0.00000 0.00000 -0.00009 -0.00009 2.11113 A3 1.78150 0.00000 0.00000 -0.00015 -0.00015 1.78134 A4 2.12529 0.00000 0.00000 -0.00008 -0.00008 2.12521 A5 1.74388 0.00000 0.00000 0.00013 0.00013 1.74401 A6 1.42019 0.00000 0.00000 -0.00024 -0.00024 1.41994 A7 2.09687 0.00000 0.00000 -0.00001 -0.00001 2.09686 A8 2.10683 0.00000 0.00000 0.00001 0.00001 2.10684 A9 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 A10 2.06545 0.00000 0.00000 0.00001 0.00001 2.06545 A11 2.10686 0.00000 0.00000 -0.00002 -0.00002 2.10684 A12 2.09683 0.00000 0.00000 0.00002 0.00002 2.09686 A13 2.11108 0.00000 0.00000 0.00005 0.00005 2.11113 A14 2.12516 0.00000 0.00000 0.00005 0.00005 2.12521 A15 1.74428 0.00000 0.00000 -0.00027 -0.00027 1.74401 A16 1.97862 0.00000 0.00000 0.00000 0.00000 1.97862 A17 1.78128 0.00000 0.00000 0.00006 0.00006 1.78134 A18 1.57206 0.00000 0.00000 0.00002 0.00002 1.57209 A19 1.56362 0.00000 0.00000 0.00038 0.00038 1.56401 A20 1.91784 0.00000 0.00000 0.00006 0.00006 1.91790 A21 2.04303 0.00000 0.00000 -0.00006 -0.00006 2.04297 A22 1.72084 0.00000 0.00000 0.00028 0.00028 1.72113 A23 1.99331 0.00000 0.00000 -0.00006 -0.00006 1.99325 A24 2.10574 0.00000 0.00000 0.00000 0.00000 2.10574 A25 2.11025 0.00000 0.00000 -0.00012 -0.00012 2.11013 A26 1.91795 0.00000 0.00000 -0.00005 -0.00005 1.91790 A27 1.56428 0.00000 0.00000 -0.00027 -0.00027 1.56401 A28 1.57197 0.00000 0.00000 0.00012 0.00012 1.57209 A29 1.72139 0.00000 0.00000 -0.00026 -0.00026 1.72113 A30 1.28237 0.00000 0.00000 -0.00001 -0.00001 1.28235 A31 2.04285 0.00000 0.00000 0.00012 0.00012 2.04296 A32 2.11006 0.00000 0.00000 0.00007 0.00007 2.11013 A33 2.10570 0.00000 0.00000 0.00004 0.00004 2.10574 A34 1.99328 0.00000 0.00000 -0.00003 -0.00003 1.99325 D1 -1.38469 0.00000 0.00000 -0.00024 -0.00024 -1.38493 D2 2.14188 0.00000 0.00000 0.00026 0.00026 2.14214 D3 0.01215 0.00000 0.00000 0.00004 0.00004 0.01219 D4 2.97151 0.00000 0.00000 0.00008 0.00008 2.97159 D5 2.74001 0.00000 0.00000 -0.00048 -0.00048 2.73953 D6 -0.58381 0.00000 0.00000 -0.00044 -0.00044 -0.58425 D7 -1.91889 0.00000 0.00000 0.00017 0.00017 -1.91871 D8 1.04047 0.00000 0.00000 0.00022 0.00022 1.04069 D9 -0.94419 0.00000 0.00000 0.00065 0.00065 -0.94354 D10 1.04912 0.00000 0.00000 0.00058 0.00058 1.04971 D11 -3.08848 0.00000 0.00000 0.00063 0.00063 -3.08785 D12 1.23495 0.00000 0.00000 0.00054 0.00054 1.23549 D13 -3.05493 0.00000 0.00000 0.00048 0.00048 -3.05445 D14 -0.90935 0.00000 0.00000 0.00052 0.00052 -0.90882 D15 2.15241 0.00000 0.00000 0.00063 0.00063 2.15304 D16 -2.96235 0.00000 0.00000 -0.00026 -0.00026 -2.96261 D17 0.00018 0.00000 0.00000 -0.00018 -0.00018 0.00000 D18 0.00022 0.00000 0.00000 -0.00022 -0.00022 0.00000 D19 2.96275 0.00000 0.00000 -0.00013 -0.00013 2.96261 D20 -2.97180 0.00000 0.00000 0.00021 0.00021 -2.97159 D21 0.58433 0.00000 0.00000 -0.00007 -0.00007 0.58425 D22 -1.04081 0.00000 0.00000 0.00012 0.00012 -1.04069 D23 -0.01248 0.00000 0.00000 0.00029 0.00029 -0.01219 D24 -2.73954 0.00000 0.00000 0.00001 0.00001 -2.73953 D25 1.91851 0.00000 0.00000 0.00020 0.00020 1.91871 D26 0.90822 0.00001 0.00000 0.00060 0.00060 0.90882 D27 3.05389 0.00000 0.00000 0.00055 0.00055 3.05444 D28 -1.23601 0.00000 0.00000 0.00052 0.00052 -1.23549 D29 3.08727 0.00000 0.00000 0.00058 0.00058 3.08785 D30 -1.05024 0.00000 0.00000 0.00053 0.00053 -1.04971 D31 0.94304 0.00000 0.00000 0.00049 0.00049 0.94354 D32 0.00068 0.00000 0.00000 -0.00068 -0.00068 0.00000 D33 -0.45628 0.00000 0.00000 -0.00050 -0.00050 -0.45678 D34 -1.78009 0.00000 0.00000 -0.00034 -0.00034 -1.78043 D35 1.78901 0.00000 0.00000 -0.00055 -0.00055 1.78847 D36 0.45736 0.00000 0.00000 -0.00058 -0.00058 0.45678 D37 0.00040 0.00000 0.00000 -0.00040 -0.00040 0.00000 D38 -1.32341 0.00000 0.00000 -0.00024 -0.00024 -1.32365 D39 2.24569 0.00000 0.00000 -0.00045 -0.00045 2.24525 D40 -1.78772 0.00000 0.00000 -0.00075 -0.00075 -1.78847 D41 -2.24467 0.00000 0.00000 -0.00057 -0.00057 -2.24525 D42 2.71470 0.00000 0.00000 -0.00041 -0.00041 2.71429 D43 0.00062 0.00000 0.00000 -0.00062 -0.00062 0.00000 D44 1.78065 0.00000 0.00000 -0.00022 -0.00022 1.78043 D45 1.32369 0.00000 0.00000 -0.00004 -0.00004 1.32365 D46 -0.00013 0.00000 0.00000 0.00013 0.00013 0.00000 D47 -2.71421 0.00000 0.00000 -0.00008 -0.00008 -2.71429 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001128 0.001800 YES RMS Displacement 0.000344 0.001200 YES Predicted change in Energy=-2.854380D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0819 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0855 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3797 -DE/DX = 0.0 ! ! R4 R(1,11) 2.1151 -DE/DX = 0.0 ! ! R5 R(3,11) 2.3326 -DE/DX = 0.0 ! ! R6 R(3,13) 2.275 -DE/DX = 0.0 ! ! R7 R(4,5) 1.0897 -DE/DX = 0.0 ! ! R8 R(4,6) 1.4111 -DE/DX = 0.0 ! ! R9 R(6,7) 1.0897 -DE/DX = 0.0 ! ! R10 R(6,8) 1.3798 -DE/DX = 0.0 ! ! R11 R(8,9) 1.0819 -DE/DX = 0.0 ! ! R12 R(8,10) 1.0856 -DE/DX = 0.0 ! ! R13 R(8,14) 2.1144 -DE/DX = 0.0 ! ! R14 R(10,14) 2.3326 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0833 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0828 -DE/DX = 0.0 ! ! R17 R(11,14) 1.3818 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0828 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0833 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.3667 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.9637 -DE/DX = 0.0 ! ! A3 A(2,1,11) 102.0723 -DE/DX = 0.0 ! ! A4 A(3,1,4) 121.7701 -DE/DX = 0.0 ! ! A5 A(4,1,11) 99.917 -DE/DX = 0.0 ! ! A6 A(1,3,13) 81.3708 -DE/DX = 0.0 ! ! A7 A(1,4,5) 120.1416 -DE/DX = 0.0 ! ! A8 A(1,4,6) 120.7124 -DE/DX = 0.0 ! ! A9 A(5,4,6) 118.3415 -DE/DX = 0.0 ! ! A10 A(4,6,7) 118.3413 -DE/DX = 0.0 ! ! A11 A(4,6,8) 120.714 -DE/DX = 0.0 ! ! A12 A(7,6,8) 120.1398 -DE/DX = 0.0 ! ! A13 A(6,8,9) 120.9558 -DE/DX = 0.0 ! ! A14 A(6,8,10) 121.7625 -DE/DX = 0.0 ! ! A15 A(6,8,14) 99.9397 -DE/DX = 0.0 ! ! A16 A(9,8,10) 113.3665 -DE/DX = 0.0 ! ! A17 A(9,8,14) 102.0598 -DE/DX = 0.0 ! ! A18 A(1,11,12) 90.0726 -DE/DX = 0.0 ! ! A19 A(1,11,13) 89.5891 -DE/DX = 0.0 ! ! A20 A(1,11,14) 109.884 -DE/DX = 0.0 ! ! A21 A(3,11,12) 117.0568 -DE/DX = 0.0 ! ! A22 A(3,11,14) 98.5971 -DE/DX = 0.0 ! ! A23 A(12,11,13) 114.2083 -DE/DX = 0.0 ! ! A24 A(12,11,14) 120.6501 -DE/DX = 0.0 ! ! A25 A(13,11,14) 120.9086 -DE/DX = 0.0 ! ! A26 A(8,14,11) 109.8905 -DE/DX = 0.0 ! ! A27 A(8,14,15) 89.6264 -DE/DX = 0.0 ! ! A28 A(8,14,16) 90.067 -DE/DX = 0.0 ! ! A29 A(10,14,11) 98.6282 -DE/DX = 0.0 ! ! A30 A(10,14,15) 73.4742 -DE/DX = 0.0 ! ! A31 A(10,14,16) 117.0466 -DE/DX = 0.0 ! ! A32 A(11,14,15) 120.8976 -DE/DX = 0.0 ! ! A33 A(11,14,16) 120.6476 -DE/DX = 0.0 ! ! A34 A(15,14,16) 114.2064 -DE/DX = 0.0 ! ! D1 D(2,1,3,13) -79.337 -DE/DX = 0.0 ! ! D2 D(4,1,3,13) 122.7206 -DE/DX = 0.0 ! ! D3 D(2,1,4,5) 0.6964 -DE/DX = 0.0 ! ! D4 D(2,1,4,6) 170.2552 -DE/DX = 0.0 ! ! D5 D(3,1,4,5) 156.9911 -DE/DX = 0.0 ! ! D6 D(3,1,4,6) -33.4501 -DE/DX = 0.0 ! ! D7 D(11,1,4,5) -109.9441 -DE/DX = 0.0 ! ! D8 D(11,1,4,6) 59.6147 -DE/DX = 0.0 ! ! D9 D(2,1,11,12) -54.098 -DE/DX = 0.0 ! ! D10 D(2,1,11,13) 60.1104 -DE/DX = 0.0 ! ! D11 D(2,1,11,14) -176.9569 -DE/DX = 0.0 ! ! D12 D(4,1,11,12) 70.7572 -DE/DX = 0.0 ! ! D13 D(4,1,11,13) -175.0344 -DE/DX = 0.0 ! ! D14 D(4,1,11,14) -52.1017 -DE/DX = 0.0 ! ! D15 D(1,3,11,13) 123.3238 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) -169.7302 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) 0.0101 -DE/DX = 0.0 ! ! D18 D(5,4,6,7) 0.0127 -DE/DX = 0.0 ! ! D19 D(5,4,6,8) 169.7529 -DE/DX = 0.0 ! ! D20 D(4,6,8,9) -170.2716 -DE/DX = 0.0 ! ! D21 D(4,6,8,10) 33.4794 -DE/DX = 0.0 ! ! D22 D(4,6,8,14) -59.6338 -DE/DX = 0.0 ! ! D23 D(7,6,8,9) -0.7152 -DE/DX = 0.0 ! ! D24 D(7,6,8,10) -156.9643 -DE/DX = 0.0 ! ! D25 D(7,6,8,14) 109.9225 -DE/DX = 0.0 ! ! D26 D(6,8,14,11) 52.037 -DE/DX = 0.0 ! ! D27 D(6,8,14,15) 174.9752 -DE/DX = 0.0 ! ! D28 D(6,8,14,16) -70.8183 -DE/DX = 0.0 ! ! D29 D(9,8,14,11) 176.8877 -DE/DX = 0.0 ! ! D30 D(9,8,14,15) -60.1741 -DE/DX = 0.0 ! ! D31 D(9,8,14,16) 54.0324 -DE/DX = 0.0 ! ! D32 D(1,11,14,8) 0.0392 -DE/DX = 0.0 ! ! D33 D(1,11,14,10) -26.1427 -DE/DX = 0.0 ! ! D34 D(1,11,14,15) -101.9916 -DE/DX = 0.0 ! ! D35 D(1,11,14,16) 102.503 -DE/DX = 0.0 ! ! D36 D(3,11,14,8) 26.205 -DE/DX = 0.0 ! ! D37 D(3,11,14,10) 0.0232 -DE/DX = 0.0 ! ! D38 D(3,11,14,15) -75.8258 -DE/DX = 0.0 ! ! D39 D(3,11,14,16) 128.6688 -DE/DX = 0.0 ! ! D40 D(12,11,14,8) -102.4286 -DE/DX = 0.0 ! ! D41 D(12,11,14,10) -128.6104 -DE/DX = 0.0 ! ! D42 D(12,11,14,15) 155.5407 -DE/DX = 0.0 ! ! D43 D(12,11,14,16) 0.0353 -DE/DX = 0.0 ! ! D44 D(13,11,14,8) 102.0235 -DE/DX = 0.0 ! ! D45 D(13,11,14,10) 75.8417 -DE/DX = 0.0 ! ! D46 D(13,11,14,15) -0.0072 -DE/DX = 0.0 ! ! D47 D(13,11,14,16) -155.5126 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-276|Freq|RPM6|ZDO|C6H10|LB3714|21-Mar-2017| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Titl e Card Required||0,1|C,-1.0329571286,0.7152119185,-0.0338518356|H,-1.1 066624543,-0.3586688983,-0.1428280855|H,-1.352125943,1.0720086906,0.94 04308344|C,-0.188982284,1.4540023742,-0.8373369444|H,0.4082366099,0.96 03559795,-1.6035148589|C,-0.243315258,2.8640523055,-0.8354566988|H,0.3 138964851,3.4042164804,-1.6003809915|C,-1.1414444523,3.5336379783,-0.0 299138873|H,-1.2972844142,4.5990203373,-0.1359747353|H,-1.4315119756,3 .1508923404,0.9436450931|C,-2.903891751,1.3646457428,-0.7764174069|H,- 2.7290854021,0.8204732696,-1.696683917|H,-3.400904642,0.7874471634,-0. 0068527703|C,-2.9569636219,2.7453924303,-0.7737397654|H,-3.4968656797, 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MULLIKEN AS QUOTED BY K. RUEDENBERG Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 21 12:28:39 2017.