Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8240. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 14-Nov-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex1\2com_ts(pm6).chk Default route: MaxDisk=10GB -------------------------------------------------------------------- # opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=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=4,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=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 -2.5266 0.69149 0. H -2.90054 1.33191 0.78774 H -2.22968 1.2179 -0.8981 C -2.73479 -0.65588 0.00535 H -2.63168 -1.2463 -0.89782 H -3.30917 -1.13861 0.78708 C -0.05229 -1.11593 -0.02819 H 0.42772 -1.71256 -0.80345 C 0.19433 0.29467 -0.03546 H 0.84619 0.68418 -0.81768 C -1.01192 -1.65823 0.77554 H -1.30214 -2.69752 0.68727 H -1.29995 -1.21126 1.72252 C -0.5131 1.13861 0.76545 H -0.95267 0.82604 1.70654 H -0.44843 2.21292 0.6589 Add virtual bond connecting atoms C11 and C4 Dist= 4.04D+00. Add virtual bond connecting atoms H13 and H6 Dist= 4.19D+00. Add virtual bond connecting atoms C14 and C1 Dist= 4.16D+00. Add virtual bond connecting atoms H15 and H2 Dist= 4.18D+00. 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) 1.0825 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3634 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.2 calculate D2E/DX2 analytically ! ! R5 R(2,15) 2.2123 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.0839 calculate D2E/DX2 analytically ! ! R7 R(4,6) 1.0835 calculate D2E/DX2 analytically ! ! R8 R(4,11) 2.1369 calculate D2E/DX2 analytically ! ! R9 R(6,13) 2.2175 calculate D2E/DX2 analytically ! ! R10 R(7,8) 1.0897 calculate D2E/DX2 analytically ! ! R11 R(7,9) 1.432 calculate D2E/DX2 analytically ! ! R12 R(7,11) 1.3642 calculate D2E/DX2 analytically ! ! R13 R(9,10) 1.0902 calculate D2E/DX2 analytically ! ! R14 R(9,14) 1.3617 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0827 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.086 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0847 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0815 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.2682 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.9623 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 86.7149 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 121.7166 calculate D2E/DX2 analytically ! ! A5 A(3,1,14) 86.4911 calculate D2E/DX2 analytically ! ! A6 A(4,1,14) 109.8311 calculate D2E/DX2 analytically ! ! A7 A(1,2,15) 82.1093 calculate D2E/DX2 analytically ! ! A8 A(1,4,5) 121.3662 calculate D2E/DX2 analytically ! ! A9 A(1,4,6) 121.605 calculate D2E/DX2 analytically ! ! A10 A(1,4,11) 109.9901 calculate D2E/DX2 analytically ! ! A11 A(5,4,6) 114.136 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 88.1734 calculate D2E/DX2 analytically ! ! A13 A(6,4,11) 87.6148 calculate D2E/DX2 analytically ! ! A14 A(4,6,13) 80.7137 calculate D2E/DX2 analytically ! ! A15 A(8,7,9) 117.3787 calculate D2E/DX2 analytically ! ! A16 A(8,7,11) 120.7561 calculate D2E/DX2 analytically ! ! A17 A(9,7,11) 121.0456 calculate D2E/DX2 analytically ! ! A18 A(7,9,10) 117.2943 calculate D2E/DX2 analytically ! ! A19 A(7,9,14) 121.2021 calculate D2E/DX2 analytically ! ! A20 A(10,9,14) 120.7458 calculate D2E/DX2 analytically ! ! A21 A(4,11,7) 99.6915 calculate D2E/DX2 analytically ! ! A22 A(4,11,12) 101.8159 calculate D2E/DX2 analytically ! ! A23 A(4,11,13) 84.6869 calculate D2E/DX2 analytically ! ! A24 A(7,11,12) 121.4758 calculate D2E/DX2 analytically ! ! A25 A(7,11,13) 122.4585 calculate D2E/DX2 analytically ! ! A26 A(12,11,13) 113.2699 calculate D2E/DX2 analytically ! ! A27 A(6,13,11) 83.4517 calculate D2E/DX2 analytically ! ! A28 A(1,14,9) 98.33 calculate D2E/DX2 analytically ! ! A29 A(1,14,15) 82.6696 calculate D2E/DX2 analytically ! ! A30 A(1,14,16) 102.8462 calculate D2E/DX2 analytically ! ! A31 A(9,14,15) 122.8367 calculate D2E/DX2 analytically ! ! A32 A(9,14,16) 121.7786 calculate D2E/DX2 analytically ! ! A33 A(15,14,16) 113.3255 calculate D2E/DX2 analytically ! ! A34 A(2,15,14) 86.0197 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,15) -107.4433 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,15) 88.6034 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,15) -22.7867 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,5) 161.3683 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,6) 1.7514 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,11) -98.1435 calculate D2E/DX2 analytically ! ! D7 D(3,1,4,5) -1.4002 calculate D2E/DX2 analytically ! ! D8 D(3,1,4,6) -161.0171 calculate D2E/DX2 analytically ! ! D9 D(3,1,4,11) 99.0879 calculate D2E/DX2 analytically ! ! D10 D(14,1,4,5) -99.8181 calculate D2E/DX2 analytically ! ! D11 D(14,1,4,6) 100.5649 calculate D2E/DX2 analytically ! ! D12 D(14,1,4,11) 0.67 calculate D2E/DX2 analytically ! ! D13 D(2,1,14,9) 174.3384 calculate D2E/DX2 analytically ! ! D14 D(2,1,14,15) 52.082 calculate D2E/DX2 analytically ! ! D15 D(2,1,14,16) -60.2597 calculate D2E/DX2 analytically ! ! D16 D(3,1,14,9) -71.0807 calculate D2E/DX2 analytically ! ! D17 D(3,1,14,15) 166.6629 calculate D2E/DX2 analytically ! ! D18 D(3,1,14,16) 54.3212 calculate D2E/DX2 analytically ! ! D19 D(4,1,14,9) 51.453 calculate D2E/DX2 analytically ! ! D20 D(4,1,14,15) -70.8034 calculate D2E/DX2 analytically ! ! D21 D(4,1,14,16) 176.855 calculate D2E/DX2 analytically ! ! D22 D(1,2,15,14) 51.8258 calculate D2E/DX2 analytically ! ! D23 D(1,4,6,13) -88.6526 calculate D2E/DX2 analytically ! ! D24 D(5,4,6,13) 110.3666 calculate D2E/DX2 analytically ! ! D25 D(11,4,6,13) 23.4404 calculate D2E/DX2 analytically ! ! D26 D(1,4,11,7) -52.7939 calculate D2E/DX2 analytically ! ! D27 D(1,4,11,12) -178.0261 calculate D2E/DX2 analytically ! ! D28 D(1,4,11,13) 69.2741 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,7) 70.064 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,12) -55.1683 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,13) -167.868 calculate D2E/DX2 analytically ! ! D32 D(6,4,11,7) -175.6813 calculate D2E/DX2 analytically ! ! D33 D(6,4,11,12) 59.0865 calculate D2E/DX2 analytically ! ! D34 D(6,4,11,13) -53.6133 calculate D2E/DX2 analytically ! ! D35 D(4,6,13,11) -51.919 calculate D2E/DX2 analytically ! ! D36 D(8,7,9,10) 0.0919 calculate D2E/DX2 analytically ! ! D37 D(8,7,9,14) 170.1901 calculate D2E/DX2 analytically ! ! D38 D(11,7,9,10) -169.6163 calculate D2E/DX2 analytically ! ! D39 D(11,7,9,14) 0.4819 calculate D2E/DX2 analytically ! ! D40 D(8,7,11,4) -108.5489 calculate D2E/DX2 analytically ! ! D41 D(8,7,11,12) 1.8238 calculate D2E/DX2 analytically ! ! D42 D(8,7,11,13) 161.6061 calculate D2E/DX2 analytically ! ! D43 D(9,7,11,4) 60.8125 calculate D2E/DX2 analytically ! ! D44 D(9,7,11,12) 171.1852 calculate D2E/DX2 analytically ! ! D45 D(9,7,11,13) -29.0325 calculate D2E/DX2 analytically ! ! D46 D(7,9,14,1) -59.3771 calculate D2E/DX2 analytically ! ! D47 D(7,9,14,15) 27.2416 calculate D2E/DX2 analytically ! ! D48 D(7,9,14,16) -170.1731 calculate D2E/DX2 analytically ! ! D49 D(10,9,14,1) 110.3809 calculate D2E/DX2 analytically ! ! D50 D(10,9,14,15) -163.0004 calculate D2E/DX2 analytically ! ! D51 D(10,9,14,16) -0.4151 calculate D2E/DX2 analytically ! ! D52 D(4,11,13,6) 23.3035 calculate D2E/DX2 analytically ! ! D53 D(7,11,13,6) 121.422 calculate D2E/DX2 analytically ! ! D54 D(12,11,13,6) -77.2916 calculate D2E/DX2 analytically ! ! D55 D(1,14,15,2) -22.7117 calculate D2E/DX2 analytically ! ! D56 D(9,14,15,2) -117.9227 calculate D2E/DX2 analytically ! ! D57 D(16,14,15,2) 78.1623 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 -2.526596 0.691489 0.000000 2 1 0 -2.900537 1.331913 0.787736 3 1 0 -2.229682 1.217903 -0.898096 4 6 0 -2.734792 -0.655885 0.005347 5 1 0 -2.631683 -1.246299 -0.897819 6 1 0 -3.309172 -1.138611 0.787083 7 6 0 -0.052288 -1.115932 -0.028194 8 1 0 0.427715 -1.712564 -0.803451 9 6 0 0.194330 0.294667 -0.035463 10 1 0 0.846190 0.684176 -0.817680 11 6 0 -1.011919 -1.658226 0.775540 12 1 0 -1.302141 -2.697521 0.687270 13 1 0 -1.299949 -1.211262 1.722516 14 6 0 -0.513100 1.138612 0.765451 15 1 0 -0.952671 0.826041 1.706538 16 1 0 -0.448426 2.212918 0.658901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081898 0.000000 3 H 1.082518 1.817986 0.000000 4 C 1.363375 2.142649 2.140660 0.000000 5 H 2.138257 3.092015 2.496777 1.083941 0.000000 6 H 2.140372 2.504091 3.091648 1.083535 1.819198 7 C 3.064272 3.843203 3.308256 2.721874 2.725165 8 H 3.892680 4.783093 3.957064 3.431060 3.096163 9 C 2.749939 3.366265 2.733557 3.079768 3.332354 10 H 3.470496 4.127334 3.122870 3.911083 3.978537 11 C 2.901184 3.536659 3.543462 2.136861 2.365047 12 H 3.668381 4.336047 4.324843 2.585689 2.527100 13 H 2.844677 3.146972 3.692269 2.305621 2.939541 14 C 2.200000 2.395353 2.391721 2.955316 3.597591 15 H 2.325428 2.212303 2.927188 2.875084 3.727781 16 H 2.658512 2.608758 2.566548 3.726209 4.376776 6 7 8 9 10 6 H 0.000000 7 C 3.357452 0.000000 8 H 4.101651 1.089677 0.000000 9 C 3.873680 1.432014 2.161770 0.000000 10 H 4.812988 2.161236 2.433041 1.090184 0.000000 11 C 2.355314 1.364171 2.137454 2.434451 3.387885 12 H 2.543292 2.139029 2.486924 3.422712 4.279728 13 H 2.217496 2.151913 3.101070 2.755210 3.827688 14 C 3.606138 2.434171 3.387594 1.361677 2.135529 15 H 3.202866 2.755221 3.827535 2.152333 3.102854 16 H 4.408293 3.422027 4.279662 2.138916 2.488649 11 12 13 14 15 11 C 0.000000 12 H 1.082661 0.000000 13 H 1.086049 1.811272 0.000000 14 C 2.840990 3.917220 2.656504 0.000000 15 H 2.653648 3.684634 2.066751 1.084697 0.000000 16 H 3.913679 4.984179 3.685292 1.081512 1.809761 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 1.359931 -0.899424 -0.257154 2 1 0 1.733872 -1.539848 0.530582 3 1 0 1.063017 -1.425838 -1.155250 4 6 0 1.568128 0.447950 -0.251807 5 1 0 1.465020 1.038364 -1.154973 6 1 0 2.142509 0.930675 0.529929 7 6 0 -1.114375 0.907999 -0.285348 8 1 0 -1.594378 1.504631 -1.060605 9 6 0 -1.360994 -0.502600 -0.292617 10 1 0 -2.012855 -0.892108 -1.074834 11 6 0 -0.154744 1.450292 0.518386 12 1 0 0.135479 2.489587 0.430116 13 1 0 0.133286 1.003328 1.465362 14 6 0 -0.653565 -1.346545 0.508297 15 1 0 -0.213994 -1.033975 1.449384 16 1 0 -0.718240 -2.420851 0.401747 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3688780 3.8130588 2.4269477 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 143.8680050315 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=895192. 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) = 0.110973878352 A.U. after 15 cycles NFock= 14 Conv=0.59D-08 -V/T= 1.0053 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=1.65D-02 Max=1.19D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.85D-03 Max=3.03D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.08D-04 Max=5.45D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=9.79D-05 Max=8.67D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.57D-05 Max=1.12D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.75D-06 Max=2.15D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.87D-07 Max=4.90D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 45 RMS=1.07D-07 Max=1.06D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 12 RMS=1.97D-08 Max=1.57D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.94D-09 Max=1.70D-08 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 -- -1.05935 -0.95616 -0.93141 -0.80532 -0.75236 Alpha occ. eigenvalues -- -0.65888 -0.62045 -0.58887 -0.53465 -0.51443 Alpha occ. eigenvalues -- -0.50547 -0.46111 -0.45771 -0.43959 -0.42885 Alpha occ. eigenvalues -- -0.33463 -0.32784 Alpha virt. eigenvalues -- 0.01624 0.03572 0.09482 0.17938 0.19497 Alpha virt. eigenvalues -- 0.20994 0.21389 0.21667 0.21952 0.22280 Alpha virt. eigenvalues -- 0.22867 0.23633 0.23671 0.23917 0.24573 Alpha virt. eigenvalues -- 0.24593 0.24915 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.288877 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.861782 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.854624 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.283100 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.855006 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861565 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.151879 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862426 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.140881 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.863168 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.271623 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.863492 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 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 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 0.848511 0.000000 0.000000 0.000000 14 C 0.000000 4.282505 0.000000 0.000000 15 H 0.000000 0.000000 0.848003 0.000000 16 H 0.000000 0.000000 0.000000 0.862558 Mulliken charges: 1 1 C -0.288877 2 H 0.138218 3 H 0.145376 4 C -0.283100 5 H 0.144994 6 H 0.138435 7 C -0.151879 8 H 0.137574 9 C -0.140881 10 H 0.136832 11 C -0.271623 12 H 0.136508 13 H 0.151489 14 C -0.282505 15 H 0.151997 16 H 0.137442 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.005283 4 C 0.000329 7 C -0.014306 9 C -0.004049 11 C 0.016373 14 C 0.006935 APT charges: 1 1 C -0.288877 2 H 0.138218 3 H 0.145376 4 C -0.283100 5 H 0.144994 6 H 0.138435 7 C -0.151879 8 H 0.137574 9 C -0.140881 10 H 0.136832 11 C -0.271623 12 H 0.136508 13 H 0.151489 14 C -0.282505 15 H 0.151997 16 H 0.137442 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.005283 4 C 0.000329 7 C -0.014306 9 C -0.004049 11 C 0.016373 14 C 0.006935 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3956 Y= -0.0219 Z= 0.1430 Tot= 0.4212 N-N= 1.438680050315D+02 E-N=-2.457312086429D+02 KE=-2.102865310128D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 44.312 1.852 57.821 11.109 -1.998 25.587 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 -0.013512812 -0.002975320 -0.005143943 2 1 0.000000845 -0.000013673 -0.000004594 3 1 -0.000002987 -0.000016481 0.000013620 4 6 -0.014321868 0.008330672 -0.006389793 5 1 -0.000016915 -0.000000885 -0.000004288 6 1 0.000005138 0.000005384 -0.000014612 7 6 -0.000019119 0.000045287 0.000034309 8 1 -0.000010684 -0.000011406 -0.000020525 9 6 0.000038615 -0.000040542 -0.000016849 10 1 0.000011620 0.000006077 0.000009393 11 6 0.014340148 -0.008342168 0.006388023 12 1 0.000003734 -0.000000065 0.000012487 13 1 -0.000001377 -0.000002447 -0.000002898 14 6 0.013488573 0.003004183 0.005128927 15 1 0.000003921 0.000008031 0.000004288 16 1 -0.000006834 0.000003353 0.000006455 ------------------------------------------------------------------- Cartesian Forces: Max 0.014340148 RMS 0.004713842 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013037906 RMS 0.001911747 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 --- -0.03439 0.00169 0.00630 0.00720 0.00963 Eigenvalues --- 0.01170 0.01242 0.01686 0.01792 0.01988 Eigenvalues --- 0.02030 0.02435 0.02441 0.02540 0.02854 Eigenvalues --- 0.03135 0.03754 0.03786 0.04064 0.04113 Eigenvalues --- 0.04395 0.04940 0.05572 0.05636 0.08282 Eigenvalues --- 0.10718 0.10937 0.12303 0.22337 0.22437 Eigenvalues --- 0.24395 0.24725 0.26435 0.26921 0.26965 Eigenvalues --- 0.27251 0.27391 0.27735 0.39571 0.58853 Eigenvalues --- 0.59274 0.67527 Eigenvectors required to have negative eigenvalues: R8 R4 D8 D4 D45 1 0.53507 0.51475 -0.17794 0.17748 0.17577 D47 D42 D50 D24 D1 1 -0.16806 0.14879 -0.14158 -0.13782 0.12919 RFO step: Lambda0=7.058099113D-03 Lambda=-2.26128815D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.883 Iteration 1 RMS(Cart)= 0.02207395 RMS(Int)= 0.00115554 Iteration 2 RMS(Cart)= 0.00085145 RMS(Int)= 0.00069944 Iteration 3 RMS(Cart)= 0.00000078 RMS(Int)= 0.00069944 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04449 -0.00031 0.00000 0.00017 0.00002 2.04451 R2 2.04566 -0.00002 0.00000 0.00075 0.00075 2.04642 R3 2.57640 -0.00107 0.00000 0.03180 0.03150 2.60791 R4 4.15740 0.01128 0.00000 -0.15620 -0.15640 4.00100 R5 4.18065 0.00345 0.00000 0.08457 0.08457 4.26521 R6 2.04835 0.00000 0.00000 0.00057 0.00057 2.04893 R7 2.04758 -0.00031 0.00000 -0.00028 -0.00040 2.04718 R8 4.03808 0.01304 0.00000 -0.10866 -0.10884 3.92924 R9 4.19046 0.00409 0.00000 0.09130 0.09128 4.28174 R10 2.05919 0.00002 0.00000 -0.00066 -0.00066 2.05853 R11 2.70611 0.00104 0.00000 -0.03732 -0.03702 2.66909 R12 2.57791 0.00047 0.00000 0.02813 0.02829 2.60620 R13 2.06015 0.00000 0.00000 -0.00079 -0.00079 2.05936 R14 2.57320 0.00064 0.00000 0.02837 0.02852 2.60172 R15 2.04593 0.00000 0.00000 0.00045 0.00045 2.04638 R16 2.05233 0.00002 0.00000 0.00002 0.00026 2.05259 R17 2.04978 0.00015 0.00000 0.00036 0.00080 2.05058 R18 2.04376 0.00000 0.00000 0.00063 0.00063 2.04439 A1 1.99436 0.00006 0.00000 0.00269 -0.00057 1.99379 A2 2.12864 0.00081 0.00000 -0.01438 -0.01505 2.11359 A3 1.51346 -0.00137 0.00000 0.04238 0.04261 1.55607 A4 2.12435 -0.00060 0.00000 -0.01637 -0.01810 2.10626 A5 1.50955 0.00093 0.00000 0.05946 0.06016 1.56971 A6 1.91691 -0.00048 0.00000 0.00001 -0.00023 1.91669 A7 1.43308 0.00171 0.00000 -0.03702 -0.03723 1.39585 A8 2.11824 -0.00057 0.00000 -0.01668 -0.01811 2.10012 A9 2.12241 0.00091 0.00000 -0.01347 -0.01414 2.10827 A10 1.91969 -0.00064 0.00000 0.00152 0.00134 1.92103 A11 1.99205 0.00006 0.00000 0.00006 -0.00247 1.98958 A12 1.53892 0.00098 0.00000 0.05234 0.05289 1.59181 A13 1.52917 -0.00150 0.00000 0.03834 0.03860 1.56777 A14 1.40872 0.00187 0.00000 -0.03067 -0.03100 1.37772 A15 2.04864 -0.00009 0.00000 0.01756 0.01773 2.06638 A16 2.10759 -0.00012 0.00000 -0.00941 -0.00923 2.09836 A17 2.11264 0.00023 0.00000 -0.01004 -0.01043 2.10222 A18 2.04717 -0.00010 0.00000 0.01768 0.01787 2.06504 A19 2.11537 0.00034 0.00000 -0.01053 -0.01095 2.10443 A20 2.10741 -0.00019 0.00000 -0.00932 -0.00916 2.09825 A21 1.73995 0.00123 0.00000 0.01691 0.01723 1.75718 A22 1.77702 0.00000 0.00000 0.00165 0.00159 1.77861 A23 1.47807 -0.00231 0.00000 0.06185 0.06224 1.54031 A24 2.12015 0.00007 0.00000 -0.01239 -0.01283 2.10732 A25 2.13730 0.00037 0.00000 -0.01270 -0.01485 2.12245 A26 1.97693 -0.00014 0.00000 -0.00106 -0.00216 1.97477 A27 1.45651 0.00262 0.00000 -0.05555 -0.05522 1.40129 A28 1.71618 0.00149 0.00000 0.02760 0.02808 1.74427 A29 1.44286 -0.00198 0.00000 0.07390 0.07450 1.51736 A30 1.79501 -0.00026 0.00000 -0.01527 -0.01545 1.77956 A31 2.14391 0.00016 0.00000 -0.01295 -0.01633 2.12758 A32 2.12544 0.00009 0.00000 -0.01249 -0.01291 2.11253 A33 1.97790 -0.00010 0.00000 0.00106 0.00048 1.97839 A34 1.50133 0.00225 0.00000 -0.07174 -0.07105 1.43028 D1 -1.87524 0.00031 0.00000 -0.08536 -0.08519 -1.96043 D2 1.54642 -0.00061 0.00000 0.02411 0.02441 1.57084 D3 -0.39770 0.00070 0.00000 -0.00072 0.00025 -0.39745 D4 2.81641 0.00115 0.00000 -0.10700 -0.10628 2.71013 D5 0.03057 -0.00022 0.00000 -0.00450 -0.00444 0.02613 D6 -1.71293 0.00168 0.00000 -0.04771 -0.04736 -1.76029 D7 -0.02444 0.00003 0.00000 0.00753 0.00752 -0.01692 D8 -2.81028 -0.00134 0.00000 0.11003 0.10936 -2.70091 D9 1.72941 0.00056 0.00000 0.06682 0.06644 1.79585 D10 -1.74216 -0.00054 0.00000 -0.05999 -0.05965 -1.80181 D11 1.75519 -0.00191 0.00000 0.04252 0.04219 1.79738 D12 0.01169 -0.00001 0.00000 -0.00069 -0.00073 0.01096 D13 3.04278 -0.00065 0.00000 0.00120 0.00142 3.04420 D14 0.90900 -0.00055 0.00000 0.00917 0.00828 0.91728 D15 -1.05173 -0.00008 0.00000 -0.00693 -0.00725 -1.05898 D16 -1.24059 -0.00055 0.00000 -0.00548 -0.00454 -1.24513 D17 2.90882 -0.00044 0.00000 0.00248 0.00232 2.91113 D18 0.94808 0.00003 0.00000 -0.01361 -0.01321 0.93488 D19 0.89802 -0.00091 0.00000 0.00004 0.00042 0.89844 D20 -1.23575 -0.00080 0.00000 0.00800 0.00727 -1.22848 D21 3.08670 -0.00033 0.00000 -0.00809 -0.00825 3.07845 D22 0.90453 0.00094 0.00000 -0.03638 -0.03710 0.86743 D23 -1.54728 0.00071 0.00000 -0.02784 -0.02790 -1.57518 D24 1.92626 -0.00044 0.00000 0.07077 0.07074 1.99700 D25 0.40911 -0.00083 0.00000 -0.00397 -0.00456 0.40455 D26 -0.92143 0.00081 0.00000 0.00287 0.00285 -0.91858 D27 -3.10714 0.00028 0.00000 0.00931 0.00961 -3.09753 D28 1.20906 0.00085 0.00000 -0.00120 -0.00080 1.20826 D29 1.22285 0.00047 0.00000 0.00670 0.00622 1.22907 D30 -0.96287 -0.00006 0.00000 0.01315 0.01298 -0.94989 D31 -2.92985 0.00051 0.00000 0.00264 0.00257 -2.92728 D32 -3.06622 0.00055 0.00000 0.00156 0.00171 -3.06451 D33 1.03125 0.00002 0.00000 0.00800 0.00846 1.03972 D34 -0.93573 0.00059 0.00000 -0.00251 -0.00194 -0.93767 D35 -0.90616 -0.00119 0.00000 0.03587 0.03601 -0.87014 D36 0.00160 -0.00011 0.00000 0.00135 0.00130 0.00291 D37 2.97038 0.00017 0.00000 -0.01351 -0.01354 2.95684 D38 -2.96036 -0.00031 0.00000 0.01396 0.01386 -2.94651 D39 0.00841 -0.00003 0.00000 -0.00089 -0.00098 0.00743 D40 -1.89454 -0.00092 0.00000 -0.00913 -0.00915 -1.90369 D41 0.03183 -0.00001 0.00000 -0.00004 -0.00028 0.03155 D42 2.82056 0.00100 0.00000 -0.09178 -0.09156 2.72900 D43 1.06138 -0.00072 0.00000 -0.01942 -0.01918 1.04220 D44 2.98774 0.00019 0.00000 -0.01033 -0.01031 2.97744 D45 -0.50671 0.00121 0.00000 -0.10207 -0.10159 -0.60830 D46 -1.03633 0.00030 0.00000 0.00672 0.00641 -1.02992 D47 0.47546 -0.00110 0.00000 0.11124 0.11064 0.58609 D48 -2.97008 -0.00048 0.00000 0.01072 0.01070 -2.95938 D49 1.92651 0.00061 0.00000 -0.00600 -0.00606 1.92045 D50 -2.84489 -0.00079 0.00000 0.09852 0.09817 -2.74673 D51 -0.00724 -0.00018 0.00000 -0.00201 -0.00177 -0.00901 D52 0.40672 -0.00083 0.00000 -0.00521 -0.00495 0.40178 D53 2.11921 -0.00083 0.00000 0.05379 0.05361 2.17282 D54 -1.34899 0.00014 0.00000 -0.03301 -0.03309 -1.38208 D55 -0.39639 0.00069 0.00000 0.00234 0.00192 -0.39447 D56 -2.05814 0.00018 0.00000 -0.07851 -0.07827 -2.13641 D57 1.36419 -0.00041 0.00000 0.01627 0.01652 1.38071 Item Value Threshold Converged? Maximum Force 0.013038 0.000450 NO RMS Force 0.001912 0.000300 NO Maximum Displacement 0.087782 0.001800 NO RMS Displacement 0.022181 0.001200 NO Predicted change in Energy= 2.763158D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.488263 0.700833 0.012030 2 1 0 -2.904962 1.334783 0.783387 3 1 0 -2.248193 1.219309 -0.907894 4 6 0 -2.703021 -0.662391 0.016573 5 1 0 -2.648828 -1.228254 -0.906709 6 1 0 -3.315147 -1.124878 0.781424 7 6 0 -0.041228 -1.110691 -0.028054 8 1 0 0.442394 -1.723796 -0.787557 9 6 0 0.196181 0.281604 -0.037460 10 1 0 0.852213 0.688966 -0.806397 11 6 0 -1.032116 -1.645342 0.768385 12 1 0 -1.321021 -2.684339 0.669969 13 1 0 -1.266227 -1.227594 1.743311 14 6 0 -0.551074 1.124803 0.753816 15 1 0 -0.920545 0.819956 1.727492 16 1 0 -0.494878 2.198454 0.633364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081907 0.000000 3 H 1.082917 1.817996 0.000000 4 C 1.380044 2.148834 2.145297 0.000000 5 H 2.142718 3.080777 2.480136 1.084245 0.000000 6 H 2.146841 2.493630 3.080162 1.083323 1.817817 7 C 3.044865 3.852240 3.327719 2.699650 2.754167 8 H 3.886761 4.798704 3.989437 3.415676 3.132956 9 C 2.717432 3.376397 2.758969 3.049495 3.336067 10 H 3.439293 4.130478 3.147075 3.891418 3.992879 11 C 2.863036 3.519790 3.534824 2.079264 2.365093 12 H 3.640705 4.321467 4.311354 2.534783 2.523722 13 H 2.865229 3.189465 3.739048 2.316346 2.989012 14 C 2.117238 2.363420 2.377062 2.892830 3.562975 15 H 2.326959 2.257054 2.977817 2.881288 3.757811 16 H 2.569534 2.564554 2.531465 3.666164 4.330549 6 7 8 9 10 6 H 0.000000 7 C 3.372536 0.000000 8 H 4.115765 1.089327 0.000000 9 C 3.870166 1.412423 2.155202 0.000000 10 H 4.814363 2.154720 2.447392 1.089764 0.000000 11 C 2.341641 1.379140 2.145062 2.423060 3.388160 12 H 2.533946 2.145105 2.481262 3.405757 4.275721 13 H 2.265801 2.156855 3.093686 2.754535 3.829099 14 C 3.563976 2.422540 3.387821 1.376769 2.143230 15 H 3.226693 2.753641 3.828022 2.156839 3.095225 16 H 4.361235 3.404954 4.275691 2.145199 2.483167 11 12 13 14 15 11 C 0.000000 12 H 1.082898 0.000000 13 H 1.086186 1.810296 0.000000 14 C 2.811640 3.887083 2.650343 0.000000 15 H 2.647646 3.682231 2.076586 1.085119 0.000000 16 H 3.883506 4.952325 3.683038 1.081847 1.810680 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 1.384777 -0.811463 -0.254832 2 1 0 1.852694 -1.411681 0.514138 3 1 0 1.175469 -1.348157 -1.171816 4 6 0 1.500028 0.563760 -0.254463 5 1 0 1.397350 1.122026 -1.178251 6 1 0 2.083195 1.071254 0.504455 7 6 0 -1.187563 0.817571 -0.277714 8 1 0 -1.720614 1.392169 -1.034237 9 6 0 -1.323333 -0.588303 -0.282706 10 1 0 -1.954324 -1.044013 -1.045440 11 6 0 -0.231627 1.424603 0.509512 12 1 0 -0.019730 2.481596 0.406875 13 1 0 0.040157 1.027243 1.483184 14 6 0 -0.510389 -1.373177 0.503797 15 1 0 -0.156078 -1.040030 1.473828 16 1 0 -0.489473 -2.448355 0.385697 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4211114 3.8939042 2.4699459 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 144.2537838129 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\ql2415\Desktop\computational\Ex1\2com_ts(pm6).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999338 0.000972 -0.004322 -0.036103 Ang= 4.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.112873457763 A.U. after 15 cycles NFock= 14 Conv=0.27D-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 0.003877626 0.005904947 0.000901076 2 1 -0.000958303 0.000222538 0.000008323 3 1 -0.000371718 0.000204607 -0.000361430 4 6 0.000607170 -0.006375647 0.000487797 5 1 -0.000244619 -0.000142813 -0.000222756 6 1 -0.000799838 0.000083910 0.000030554 7 6 0.003422518 0.005182157 -0.003087796 8 1 0.000378579 -0.000048994 0.000254351 9 6 0.001835354 -0.006181721 -0.003231991 10 1 0.000392580 -0.000090870 0.000272650 11 6 -0.004493619 -0.001436344 0.001886729 12 1 0.000080302 -0.000134380 0.000068632 13 1 0.000447741 -0.000112538 0.000549479 14 6 -0.005064131 0.002712418 0.001563037 15 1 0.000589419 0.000040941 0.000680550 16 1 0.000300940 0.000171787 0.000200794 ------------------------------------------------------------------- Cartesian Forces: Max 0.006375647 RMS 0.002315635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005888279 RMS 0.000969740 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 --- -0.05796 0.00169 0.00677 0.00721 0.00962 Eigenvalues --- 0.01187 0.01304 0.01691 0.01806 0.02023 Eigenvalues --- 0.02058 0.02430 0.02495 0.02546 0.02850 Eigenvalues --- 0.03134 0.03751 0.03824 0.04063 0.04154 Eigenvalues --- 0.04383 0.04955 0.05572 0.05802 0.08303 Eigenvalues --- 0.10712 0.10935 0.12299 0.22332 0.22429 Eigenvalues --- 0.24374 0.24695 0.26432 0.26920 0.26964 Eigenvalues --- 0.27244 0.27388 0.27733 0.39309 0.58844 Eigenvalues --- 0.59264 0.67142 Eigenvectors required to have negative eigenvalues: R8 R4 D8 D4 D45 1 0.52801 0.52552 -0.17237 0.17127 0.16309 D47 D42 D50 D24 D1 1 -0.16151 0.14644 -0.14440 -0.12807 0.12652 RFO step: Lambda0=2.820802324D-04 Lambda=-2.45316552D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00731610 RMS(Int)= 0.00005566 Iteration 2 RMS(Cart)= 0.00004752 RMS(Int)= 0.00003612 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003612 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04451 0.00045 0.00000 0.00099 0.00099 2.04550 R2 2.04642 0.00032 0.00000 0.00020 0.00020 2.04662 R3 2.60791 0.00589 0.00000 0.00234 0.00231 2.61021 R4 4.00100 -0.00156 0.00000 0.01863 0.01860 4.01960 R5 4.26521 0.00005 0.00000 0.02772 0.02772 4.29294 R6 2.04893 0.00025 0.00000 -0.00115 -0.00115 2.04777 R7 2.04718 0.00037 0.00000 -0.00028 -0.00032 2.04687 R8 3.92924 -0.00108 0.00000 0.05650 0.05651 3.98575 R9 4.28174 0.00018 0.00000 0.01648 0.01648 4.29823 R10 2.05853 0.00002 0.00000 0.00059 0.00059 2.05912 R11 2.66909 -0.00285 0.00000 -0.00224 -0.00221 2.66689 R12 2.60620 0.00493 0.00000 0.00153 0.00155 2.60774 R13 2.05936 0.00001 0.00000 0.00015 0.00015 2.05951 R14 2.60172 0.00529 0.00000 0.00368 0.00370 2.60541 R15 2.04638 0.00010 0.00000 -0.00146 -0.00146 2.04492 R16 2.05259 0.00024 0.00000 -0.00071 -0.00069 2.05190 R17 2.05058 0.00027 0.00000 0.00018 0.00017 2.05075 R18 2.04439 0.00016 0.00000 -0.00030 -0.00030 2.04410 A1 1.99379 0.00000 0.00000 0.00047 0.00048 1.99427 A2 2.11359 -0.00007 0.00000 -0.00197 -0.00197 2.11162 A3 1.55607 0.00034 0.00000 0.00451 0.00452 1.56059 A4 2.10626 -0.00005 0.00000 0.00147 0.00146 2.10771 A5 1.56971 0.00011 0.00000 -0.00492 -0.00492 1.56479 A6 1.91669 -0.00013 0.00000 0.00053 0.00051 1.91720 A7 1.39585 -0.00037 0.00000 -0.00525 -0.00526 1.39058 A8 2.10012 0.00001 0.00000 0.00540 0.00526 2.10539 A9 2.10827 -0.00004 0.00000 0.00099 0.00098 2.10925 A10 1.92103 -0.00020 0.00000 -0.00222 -0.00222 1.91881 A11 1.98958 -0.00002 0.00000 0.00327 0.00315 1.99272 A12 1.59181 0.00004 0.00000 -0.01787 -0.01783 1.57398 A13 1.56777 0.00031 0.00000 -0.00226 -0.00227 1.56550 A14 1.37772 -0.00032 0.00000 0.00463 0.00463 1.38235 A15 2.06638 -0.00023 0.00000 -0.00124 -0.00127 2.06510 A16 2.09836 -0.00005 0.00000 -0.00163 -0.00167 2.09669 A17 2.10222 0.00034 0.00000 0.00532 0.00530 2.10752 A18 2.06504 -0.00021 0.00000 -0.00054 -0.00056 2.06448 A19 2.10443 0.00029 0.00000 0.00394 0.00392 2.10835 A20 2.09825 -0.00003 0.00000 -0.00149 -0.00151 2.09674 A21 1.75718 -0.00020 0.00000 -0.01137 -0.01135 1.74582 A22 1.77861 0.00010 0.00000 0.00405 0.00406 1.78267 A23 1.54031 0.00026 0.00000 -0.01408 -0.01406 1.52625 A24 2.10732 0.00014 0.00000 0.00332 0.00329 2.11061 A25 2.12245 -0.00015 0.00000 0.00260 0.00238 2.12482 A26 1.97477 -0.00006 0.00000 0.00314 0.00312 1.97789 A27 1.40129 -0.00023 0.00000 0.01605 0.01609 1.41737 A28 1.74427 -0.00015 0.00000 -0.00434 -0.00434 1.73993 A29 1.51736 0.00039 0.00000 -0.00101 -0.00101 1.51635 A30 1.77956 0.00014 0.00000 0.00445 0.00444 1.78400 A31 2.12758 -0.00017 0.00000 -0.00018 -0.00019 2.12738 A32 2.11253 0.00011 0.00000 -0.00001 0.00001 2.11254 A33 1.97839 -0.00009 0.00000 0.00066 0.00066 1.97904 A34 1.43028 -0.00036 0.00000 0.00027 0.00026 1.43054 D1 -1.96043 -0.00036 0.00000 0.00397 0.00396 -1.95647 D2 1.57084 -0.00002 0.00000 0.00368 0.00366 1.57450 D3 -0.39745 -0.00008 0.00000 0.00060 0.00059 -0.39686 D4 2.71013 -0.00026 0.00000 0.01060 0.01063 2.72076 D5 0.02613 -0.00011 0.00000 -0.01472 -0.01474 0.01140 D6 -1.76029 -0.00034 0.00000 -0.01083 -0.01082 -1.77111 D7 -0.01692 0.00009 0.00000 0.01058 0.01060 -0.00632 D8 -2.70091 0.00024 0.00000 -0.01474 -0.01477 -2.71568 D9 1.79585 0.00000 0.00000 -0.01084 -0.01085 1.78500 D10 -1.80181 0.00006 0.00000 0.01571 0.01574 -1.78606 D11 1.79738 0.00020 0.00000 -0.00962 -0.00962 1.78776 D12 0.01096 -0.00003 0.00000 -0.00572 -0.00570 0.00525 D13 3.04420 -0.00014 0.00000 0.00481 0.00481 3.04901 D14 0.91728 -0.00003 0.00000 0.00537 0.00537 0.92265 D15 -1.05898 -0.00003 0.00000 0.00476 0.00476 -1.05421 D16 -1.24513 -0.00015 0.00000 0.00533 0.00532 -1.23981 D17 2.91113 -0.00004 0.00000 0.00589 0.00588 2.91702 D18 0.93488 -0.00003 0.00000 0.00528 0.00528 0.94015 D19 0.89844 -0.00018 0.00000 0.00494 0.00492 0.90337 D20 -1.22848 -0.00007 0.00000 0.00550 0.00548 -1.22299 D21 3.07845 -0.00007 0.00000 0.00490 0.00488 3.08333 D22 0.86743 -0.00033 0.00000 0.00374 0.00374 0.87116 D23 -1.57518 0.00011 0.00000 -0.00006 -0.00008 -1.57526 D24 1.99700 0.00024 0.00000 -0.02447 -0.02449 1.97251 D25 0.40455 0.00005 0.00000 -0.00392 -0.00395 0.40060 D26 -0.91858 0.00018 0.00000 0.00565 0.00561 -0.91297 D27 -3.09753 0.00007 0.00000 0.00492 0.00492 -3.09262 D28 1.20826 0.00007 0.00000 0.00452 0.00455 1.21281 D29 1.22907 0.00015 0.00000 0.00295 0.00293 1.23200 D30 -0.94989 0.00004 0.00000 0.00223 0.00224 -0.94765 D31 -2.92728 0.00004 0.00000 0.00182 0.00187 -2.92541 D32 -3.06451 0.00014 0.00000 0.00607 0.00604 -3.05847 D33 1.03972 0.00003 0.00000 0.00534 0.00534 1.04506 D34 -0.93767 0.00003 0.00000 0.00493 0.00498 -0.93269 D35 -0.87014 0.00027 0.00000 -0.00334 -0.00323 -0.87337 D36 0.00291 -0.00004 0.00000 -0.00158 -0.00157 0.00134 D37 2.95684 0.00028 0.00000 0.00971 0.00974 2.96658 D38 -2.94651 -0.00035 0.00000 -0.01574 -0.01575 -2.96226 D39 0.00743 -0.00003 0.00000 -0.00445 -0.00444 0.00299 D40 -1.90369 -0.00016 0.00000 -0.01258 -0.01257 -1.91626 D41 0.03155 -0.00012 0.00000 -0.01419 -0.01419 0.01736 D42 2.72900 -0.00031 0.00000 0.01086 0.01088 2.73988 D43 1.04220 0.00014 0.00000 0.00190 0.00193 1.04413 D44 2.97744 0.00018 0.00000 0.00029 0.00031 2.97775 D45 -0.60830 -0.00002 0.00000 0.02534 0.02538 -0.58292 D46 -1.02992 -0.00022 0.00000 -0.00761 -0.00763 -1.03755 D47 0.58609 0.00012 0.00000 -0.01159 -0.01161 0.57449 D48 -2.95938 -0.00033 0.00000 -0.01004 -0.01006 -2.96944 D49 1.92045 0.00009 0.00000 0.00401 0.00401 1.92445 D50 -2.74673 0.00043 0.00000 0.00003 0.00003 -2.74670 D51 -0.00901 -0.00002 0.00000 0.00158 0.00158 -0.00743 D52 0.40178 0.00007 0.00000 -0.00440 -0.00435 0.39743 D53 2.17282 -0.00002 0.00000 -0.02630 -0.02626 2.14656 D54 -1.38208 -0.00015 0.00000 -0.00294 -0.00288 -1.38496 D55 -0.39447 -0.00010 0.00000 0.00078 0.00078 -0.39369 D56 -2.13641 -0.00016 0.00000 0.00653 0.00654 -2.12987 D57 1.38071 0.00022 0.00000 0.00522 0.00522 1.38593 Item Value Threshold Converged? Maximum Force 0.005888 0.000450 NO RMS Force 0.000970 0.000300 NO Maximum Displacement 0.027521 0.001800 NO RMS Displacement 0.007320 0.001200 NO Predicted change in Energy= 1.833279D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.495385 0.706544 0.008048 2 1 0 -2.915815 1.342955 0.776083 3 1 0 -2.246464 1.222944 -0.910815 4 6 0 -2.716328 -0.656919 0.014654 5 1 0 -2.649743 -1.231455 -0.901719 6 1 0 -3.324472 -1.117346 0.783674 7 6 0 -0.040874 -1.111173 -0.031349 8 1 0 0.447255 -1.722390 -0.789939 9 6 0 0.193257 0.280496 -0.040287 10 1 0 0.852124 0.688442 -0.806599 11 6 0 -1.020864 -1.656669 0.772604 12 1 0 -1.306458 -2.695771 0.674110 13 1 0 -1.265148 -1.233722 1.742370 14 6 0 -0.548992 1.126380 0.756223 15 1 0 -0.920920 0.819120 1.728306 16 1 0 -0.485888 2.199988 0.640313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082431 0.000000 3 H 1.083023 1.818807 0.000000 4 C 1.381264 2.149202 2.147358 0.000000 5 H 2.146472 3.084380 2.487325 1.083634 0.000000 6 H 2.148384 2.494021 3.083885 1.083155 1.819018 7 C 3.054550 3.865227 3.329593 2.714132 2.752855 8 H 3.898158 4.812380 3.993210 3.433781 3.137660 9 C 2.722619 3.385500 2.756496 3.057360 3.333274 10 H 3.445257 4.138916 3.146077 3.901063 3.994762 11 C 2.888518 3.548041 3.553612 2.109166 2.374323 12 H 3.665098 4.348763 4.330349 2.565060 2.536114 13 H 2.878540 3.209000 3.746676 2.328868 2.984680 14 C 2.127081 2.376793 2.381124 2.903002 3.566694 15 H 2.334716 2.271725 2.980788 2.887695 3.756423 16 H 2.582289 2.580210 2.541701 3.678074 4.339923 6 7 8 9 10 6 H 0.000000 7 C 3.383241 0.000000 8 H 4.131376 1.089639 0.000000 9 C 3.873925 1.411255 2.153612 0.000000 10 H 4.820144 2.153386 2.444649 1.089843 0.000000 11 C 2.365925 1.379959 2.145049 2.426415 3.391387 12 H 2.564335 2.147167 2.483228 3.408471 4.278419 13 H 2.274524 2.158691 3.095756 2.756387 3.830770 14 C 3.569082 2.425922 3.390960 1.378725 2.144138 15 H 3.227893 2.756248 3.830500 2.158571 3.096208 16 H 4.368389 3.407779 4.278017 2.146836 2.483666 11 12 13 14 15 11 C 0.000000 12 H 1.082127 0.000000 13 H 1.085819 1.811208 0.000000 14 C 2.822816 3.897350 2.656209 0.000000 15 H 2.655727 3.689774 2.081551 1.085212 0.000000 16 H 3.895832 4.964166 3.689464 1.081690 1.811016 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 1.429135 -0.749877 -0.254017 2 1 0 1.927546 -1.327761 0.513638 3 1 0 1.238535 -1.296532 -1.169320 4 6 0 1.484763 0.630267 -0.253915 5 1 0 1.344172 1.188548 -1.171967 6 1 0 2.037804 1.163817 0.509429 7 6 0 -1.226108 0.759773 -0.284262 8 1 0 -1.788646 1.304558 -1.041938 9 6 0 -1.291456 -0.649966 -0.286505 10 1 0 -1.901137 -1.137495 -1.047007 11 6 0 -0.313927 1.422581 0.511288 12 1 0 -0.155791 2.488008 0.407080 13 1 0 -0.014813 1.036367 1.481016 14 6 0 -0.448232 -1.397036 0.508317 15 1 0 -0.110082 -1.042998 1.476819 16 1 0 -0.382633 -2.470962 0.396812 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3962541 3.8617389 2.4528955 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 144.0208531733 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\ql2415\Desktop\computational\Ex1\2com_ts(pm6).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999715 0.000969 0.001329 -0.023804 Ang= 2.73 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.112858794724 A.U. after 14 cycles NFock= 13 Conv=0.44D-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 -0.000720869 -0.000770144 -0.000295357 2 1 0.000068309 0.000020130 0.000027006 3 1 0.000049030 -0.000015245 0.000024530 4 6 -0.000963364 0.001133497 -0.000472663 5 1 0.000041505 0.000020293 0.000070528 6 1 0.000148672 -0.000026451 -0.000006702 7 6 -0.000564806 -0.001070624 0.000490910 8 1 -0.000053925 -0.000002114 -0.000047120 9 6 -0.000019207 0.000985463 0.000250241 10 1 -0.000045634 0.000011371 -0.000044268 11 6 0.001453422 -0.000193873 0.000137888 12 1 -0.000081893 0.000085137 -0.000083700 13 1 -0.000000680 0.000011276 -0.000072378 14 6 0.000766213 -0.000152864 0.000041496 15 1 -0.000024210 -0.000031539 0.000007825 16 1 -0.000052562 -0.000004311 -0.000028236 ------------------------------------------------------------------- Cartesian Forces: Max 0.001453422 RMS 0.000438694 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000800567 RMS 0.000164548 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 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.07153 0.00204 0.00690 0.00721 0.00950 Eigenvalues --- 0.01184 0.01299 0.01700 0.01810 0.02019 Eigenvalues --- 0.02096 0.02466 0.02486 0.02574 0.02840 Eigenvalues --- 0.03128 0.03751 0.03831 0.04064 0.04210 Eigenvalues --- 0.04385 0.04946 0.05574 0.05806 0.08330 Eigenvalues --- 0.10722 0.10936 0.12300 0.22333 0.22431 Eigenvalues --- 0.24379 0.24694 0.26434 0.26920 0.26964 Eigenvalues --- 0.27247 0.27388 0.27733 0.39450 0.58840 Eigenvalues --- 0.59263 0.67205 Eigenvectors required to have negative eigenvalues: R8 R4 D8 D45 D4 1 0.56207 0.50140 -0.16931 0.16608 0.16157 D47 D42 D24 R11 A27 1 -0.14879 0.14286 -0.13834 0.13361 0.13012 RFO step: Lambda0=2.141321556D-05 Lambda=-1.17006145D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00217628 RMS(Int)= 0.00000627 Iteration 2 RMS(Cart)= 0.00000477 RMS(Int)= 0.00000434 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000434 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04550 -0.00001 0.00000 0.00030 0.00030 2.04580 R2 2.04662 -0.00002 0.00000 0.00025 0.00025 2.04686 R3 2.61021 -0.00068 0.00000 0.00095 0.00094 2.61116 R4 4.01960 0.00050 0.00000 -0.01568 -0.01568 4.00392 R5 4.29294 0.00011 0.00000 0.00265 0.00265 4.29558 R6 2.04777 -0.00007 0.00000 -0.00025 -0.00025 2.04752 R7 2.04687 -0.00009 0.00000 -0.00033 -0.00033 2.04654 R8 3.98575 0.00080 0.00000 0.00017 0.00017 3.98592 R9 4.29823 0.00021 0.00000 0.00322 0.00322 4.30145 R10 2.05912 0.00001 0.00000 -0.00007 -0.00007 2.05905 R11 2.66689 0.00072 0.00000 -0.00025 -0.00025 2.66664 R12 2.60774 -0.00075 0.00000 0.00028 0.00029 2.60803 R13 2.05951 0.00001 0.00000 -0.00023 -0.00023 2.05927 R14 2.60541 -0.00040 0.00000 0.00136 0.00136 2.60677 R15 2.04492 -0.00005 0.00000 -0.00014 -0.00014 2.04478 R16 2.05190 -0.00006 0.00000 -0.00018 -0.00018 2.05172 R17 2.05075 0.00002 0.00000 0.00039 0.00039 2.05114 R18 2.04410 0.00000 0.00000 0.00021 0.00021 2.04431 A1 1.99427 0.00001 0.00000 -0.00053 -0.00054 1.99372 A2 2.11162 0.00003 0.00000 -0.00088 -0.00088 2.11074 A3 1.56059 -0.00011 0.00000 0.00168 0.00168 1.56227 A4 2.10771 -0.00001 0.00000 -0.00130 -0.00131 2.10640 A5 1.56479 0.00003 0.00000 0.00502 0.00503 1.56982 A6 1.91720 0.00003 0.00000 0.00032 0.00032 1.91752 A7 1.39058 0.00012 0.00000 -0.00202 -0.00202 1.38856 A8 2.10539 0.00000 0.00000 -0.00050 -0.00050 2.10488 A9 2.10925 0.00004 0.00000 0.00029 0.00029 2.10954 A10 1.91881 0.00000 0.00000 -0.00051 -0.00051 1.91830 A11 1.99272 0.00000 0.00000 -0.00006 -0.00006 1.99266 A12 1.57398 0.00002 0.00000 0.00189 0.00189 1.57588 A13 1.56550 -0.00012 0.00000 -0.00067 -0.00066 1.56483 A14 1.38235 0.00014 0.00000 0.00094 0.00094 1.38329 A15 2.06510 0.00003 0.00000 0.00056 0.00056 2.06566 A16 2.09669 0.00001 0.00000 0.00023 0.00023 2.09692 A17 2.10752 -0.00005 0.00000 -0.00115 -0.00115 2.10637 A18 2.06448 0.00004 0.00000 0.00081 0.00081 2.06529 A19 2.10835 -0.00007 0.00000 -0.00140 -0.00140 2.10695 A20 2.09674 0.00002 0.00000 0.00014 0.00014 2.09688 A21 1.74582 0.00007 0.00000 -0.00012 -0.00012 1.74570 A22 1.78267 -0.00005 0.00000 -0.00180 -0.00180 1.78087 A23 1.52625 -0.00013 0.00000 0.00245 0.00245 1.52870 A24 2.11061 -0.00003 0.00000 -0.00006 -0.00006 2.11055 A25 2.12482 0.00006 0.00000 -0.00046 -0.00046 2.12437 A26 1.97789 0.00002 0.00000 0.00034 0.00035 1.97824 A27 1.41737 0.00014 0.00000 -0.00206 -0.00206 1.41531 A28 1.73993 0.00007 0.00000 0.00303 0.00303 1.74296 A29 1.51635 -0.00007 0.00000 0.00655 0.00655 1.52290 A30 1.78400 -0.00005 0.00000 -0.00315 -0.00315 1.78085 A31 2.12738 0.00001 0.00000 -0.00157 -0.00160 2.12579 A32 2.11254 -0.00001 0.00000 -0.00087 -0.00088 2.11166 A33 1.97904 0.00001 0.00000 0.00001 0.00001 1.97905 A34 1.43054 0.00007 0.00000 -0.00682 -0.00682 1.42373 D1 -1.95647 0.00004 0.00000 -0.00695 -0.00694 -1.96341 D2 1.57450 -0.00001 0.00000 0.00058 0.00058 1.57508 D3 -0.39686 0.00002 0.00000 -0.00068 -0.00067 -0.39752 D4 2.72076 0.00006 0.00000 -0.00454 -0.00454 2.71622 D5 0.01140 -0.00005 0.00000 -0.00380 -0.00379 0.00760 D6 -1.77111 0.00008 0.00000 -0.00275 -0.00275 -1.77386 D7 -0.00632 0.00000 0.00000 0.00329 0.00329 -0.00303 D8 -2.71568 -0.00011 0.00000 0.00403 0.00403 -2.71165 D9 1.78500 0.00003 0.00000 0.00508 0.00508 1.79008 D10 -1.78606 -0.00005 0.00000 -0.00264 -0.00264 -1.78870 D11 1.78776 -0.00016 0.00000 -0.00189 -0.00189 1.78587 D12 0.00525 -0.00002 0.00000 -0.00084 -0.00084 0.00441 D13 3.04901 -0.00001 0.00000 0.00136 0.00137 3.05038 D14 0.92265 -0.00002 0.00000 0.00173 0.00173 0.92438 D15 -1.05421 -0.00001 0.00000 0.00044 0.00044 -1.05377 D16 -1.23981 0.00000 0.00000 0.00075 0.00075 -1.23905 D17 2.91702 -0.00001 0.00000 0.00112 0.00111 2.91813 D18 0.94015 0.00000 0.00000 -0.00017 -0.00017 0.93998 D19 0.90337 0.00000 0.00000 0.00154 0.00155 0.90491 D20 -1.22299 0.00000 0.00000 0.00191 0.00190 -1.22109 D21 3.08333 0.00001 0.00000 0.00062 0.00062 3.08395 D22 0.87116 0.00006 0.00000 -0.00178 -0.00179 0.86937 D23 -1.57526 0.00002 0.00000 0.00050 0.00050 -1.57476 D24 1.97251 -0.00009 0.00000 0.00131 0.00131 1.97382 D25 0.40060 -0.00005 0.00000 -0.00046 -0.00046 0.40014 D26 -0.91297 -0.00004 0.00000 0.00019 0.00020 -0.91277 D27 -3.09262 -0.00001 0.00000 0.00096 0.00097 -3.09165 D28 1.21281 0.00000 0.00000 0.00017 0.00017 1.21298 D29 1.23200 -0.00003 0.00000 0.00035 0.00035 1.23235 D30 -0.94765 0.00000 0.00000 0.00112 0.00112 -0.94653 D31 -2.92541 0.00001 0.00000 0.00032 0.00032 -2.92509 D32 -3.05847 -0.00003 0.00000 0.00028 0.00028 -3.05819 D33 1.04506 0.00000 0.00000 0.00105 0.00105 1.04611 D34 -0.93269 0.00002 0.00000 0.00025 0.00025 -0.93244 D35 -0.87337 -0.00010 0.00000 0.00077 0.00077 -0.87260 D36 0.00134 -0.00002 0.00000 -0.00038 -0.00038 0.00096 D37 2.96658 -0.00006 0.00000 -0.00324 -0.00324 2.96334 D38 -2.96226 0.00004 0.00000 0.00187 0.00186 -2.96040 D39 0.00299 0.00000 0.00000 -0.00099 -0.00100 0.00199 D40 -1.91626 -0.00001 0.00000 0.00039 0.00039 -1.91587 D41 0.01736 -0.00004 0.00000 -0.00195 -0.00195 0.01541 D42 2.73988 0.00009 0.00000 -0.00237 -0.00237 2.73751 D43 1.04413 -0.00007 0.00000 -0.00187 -0.00187 1.04227 D44 2.97775 -0.00010 0.00000 -0.00421 -0.00421 2.97355 D45 -0.58292 0.00003 0.00000 -0.00462 -0.00462 -0.58754 D46 -1.03755 0.00001 0.00000 -0.00121 -0.00122 -1.03876 D47 0.57449 -0.00002 0.00000 0.00820 0.00820 0.58268 D48 -2.96944 0.00002 0.00000 0.00090 0.00090 -2.96854 D49 1.92445 -0.00003 0.00000 -0.00407 -0.00407 1.92039 D50 -2.74670 -0.00006 0.00000 0.00535 0.00534 -2.74135 D51 -0.00743 -0.00002 0.00000 -0.00196 -0.00196 -0.00939 D52 0.39743 -0.00005 0.00000 -0.00033 -0.00033 0.39710 D53 2.14656 -0.00005 0.00000 0.00102 0.00103 2.14758 D54 -1.38496 0.00006 0.00000 0.00056 0.00056 -1.38440 D55 -0.39369 0.00002 0.00000 -0.00076 -0.00076 -0.39445 D56 -2.12987 -0.00002 0.00000 -0.00832 -0.00832 -2.13819 D57 1.38593 -0.00006 0.00000 -0.00137 -0.00137 1.38455 Item Value Threshold Converged? Maximum Force 0.000801 0.000450 NO RMS Force 0.000165 0.000300 YES Maximum Displacement 0.012213 0.001800 NO RMS Displacement 0.002176 0.001200 NO Predicted change in Energy= 4.859383D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.491845 0.708016 0.008272 2 1 0 -2.914107 1.344651 0.775338 3 1 0 -2.246653 1.223679 -0.912160 4 6 0 -2.714759 -0.655633 0.014787 5 1 0 -2.650290 -1.229443 -0.902034 6 1 0 -3.322771 -1.115577 0.783958 7 6 0 -0.039608 -1.112044 -0.030610 8 1 0 0.448064 -1.723312 -0.789402 9 6 0 0.192887 0.279762 -0.040064 10 1 0 0.850481 0.689049 -0.806579 11 6 0 -1.020277 -1.656859 0.773237 12 1 0 -1.308091 -2.695121 0.673169 13 1 0 -1.262317 -1.234937 1.743902 14 6 0 -0.553355 1.124264 0.755424 15 1 0 -0.919724 0.816918 1.729818 16 1 0 -0.492351 2.198012 0.638625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082590 0.000000 3 H 1.083153 1.818730 0.000000 4 C 1.381764 2.149259 2.147130 0.000000 5 H 2.146510 3.083689 2.486127 1.083501 0.000000 6 H 2.148864 2.493953 3.083336 1.082982 1.818727 7 C 3.054111 3.866219 3.332233 2.714186 2.754782 8 H 3.897525 4.813004 3.995162 3.433673 3.139489 9 C 2.719103 3.384123 2.757333 3.054895 3.332318 10 H 3.440273 4.135747 3.144712 3.897916 3.993133 11 C 2.888480 3.549037 3.555567 2.109258 2.376165 12 H 3.663973 4.348504 4.330261 2.563531 2.535937 13 H 2.880836 3.212601 3.750783 2.331313 2.987888 14 C 2.118783 2.371101 2.378650 2.896247 3.561494 15 H 2.333912 2.273125 2.984333 2.886501 3.756208 16 H 2.572044 2.571346 2.536106 3.670363 4.333333 6 7 8 9 10 6 H 0.000000 7 C 3.382705 0.000000 8 H 4.130860 1.089604 0.000000 9 C 3.871154 1.411123 2.153817 0.000000 10 H 4.816899 2.153676 2.445755 1.089720 0.000000 11 C 2.365286 1.380111 2.145293 2.425639 3.390993 12 H 2.562453 2.147205 2.483468 3.407575 4.278048 13 H 2.276227 2.158475 3.095407 2.755806 3.830221 14 C 3.561933 2.425461 3.390873 1.379443 2.144766 15 H 3.225495 2.755832 3.830155 2.158454 3.095689 16 H 4.360306 3.407246 4.277899 2.147057 2.483703 11 12 13 14 15 11 C 0.000000 12 H 1.082053 0.000000 13 H 1.085722 1.811270 0.000000 14 C 2.820103 3.894111 2.654346 0.000000 15 H 2.654192 3.688056 2.080308 1.085419 0.000000 16 H 3.893181 4.960784 3.687767 1.081803 1.811290 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 1.441958 -0.721034 -0.253467 2 1 0 1.954691 -1.287328 0.513616 3 1 0 1.266699 -1.271197 -1.169888 4 6 0 1.469633 0.660452 -0.254619 5 1 0 1.319077 1.214376 -1.173573 6 1 0 2.011029 1.205983 0.508360 7 6 0 -1.243412 0.733424 -0.284102 8 1 0 -1.817253 1.265394 -1.042357 9 6 0 -1.276603 -0.677308 -0.285697 10 1 0 -1.874236 -1.179694 -1.045916 11 6 0 -0.344923 1.415898 0.510663 12 1 0 -0.207583 2.483883 0.403968 13 1 0 -0.039764 1.037753 1.481579 14 6 0 -0.413564 -1.403369 0.508570 15 1 0 -0.088538 -1.041981 1.479081 16 1 0 -0.322662 -2.475561 0.397043 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4000431 3.8671470 2.4562323 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 144.0544794311 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\ql2415\Desktop\computational\Ex1\2com_ts(pm6).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999942 0.000396 -0.000182 -0.010783 Ang= 1.24 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.112861624757 A.U. after 13 cycles NFock= 12 Conv=0.85D-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 0.000339808 0.000184755 0.000112106 2 1 -0.000093298 0.000022723 -0.000007581 3 1 -0.000013319 0.000004804 -0.000032295 4 6 -0.000069431 -0.000192843 0.000011756 5 1 0.000005471 -0.000006510 0.000008561 6 1 -0.000010301 0.000011766 -0.000002532 7 6 0.000027008 0.000177647 -0.000055499 8 1 0.000017645 -0.000006704 0.000017180 9 6 0.000081682 -0.000272123 -0.000166984 10 1 0.000023547 -0.000004087 0.000019505 11 6 -0.000019824 -0.000040496 0.000039869 12 1 -0.000000904 0.000010381 -0.000011642 13 1 0.000006580 -0.000010863 -0.000003636 14 6 -0.000382330 0.000093320 -0.000008683 15 1 0.000033067 0.000004908 0.000041297 16 1 0.000054598 0.000023321 0.000038579 ------------------------------------------------------------------- Cartesian Forces: Max 0.000382330 RMS 0.000104846 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000238408 RMS 0.000038661 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 --- -0.07624 0.00181 0.00577 0.00684 0.00866 Eigenvalues --- 0.01160 0.01243 0.01701 0.01791 0.02017 Eigenvalues --- 0.02194 0.02444 0.02507 0.02590 0.02821 Eigenvalues --- 0.03124 0.03747 0.03831 0.04061 0.04242 Eigenvalues --- 0.04383 0.04943 0.05571 0.05806 0.08347 Eigenvalues --- 0.10722 0.10935 0.12300 0.22333 0.22429 Eigenvalues --- 0.24378 0.24689 0.26434 0.26920 0.26964 Eigenvalues --- 0.27246 0.27386 0.27731 0.39422 0.58806 Eigenvalues --- 0.59253 0.67095 Eigenvectors required to have negative eigenvalues: R4 R8 D8 D4 D45 1 0.53405 0.52898 -0.16656 0.16377 0.16030 D47 D42 R11 D50 D24 1 -0.15780 0.13772 0.13741 -0.13553 -0.12712 RFO step: Lambda0=5.365477692D-07 Lambda=-3.55786090D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00227079 RMS(Int)= 0.00000530 Iteration 2 RMS(Cart)= 0.00000445 RMS(Int)= 0.00000250 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000250 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04580 0.00004 0.00000 0.00041 0.00041 2.04620 R2 2.04686 0.00003 0.00000 0.00033 0.00033 2.04720 R3 2.61116 0.00019 0.00000 0.00001 0.00000 2.61116 R4 4.00392 -0.00015 0.00000 -0.00819 -0.00819 3.99573 R5 4.29558 -0.00002 0.00000 0.00373 0.00373 4.29932 R6 2.04752 0.00000 0.00000 -0.00035 -0.00035 2.04717 R7 2.04654 0.00000 0.00000 -0.00036 -0.00037 2.04617 R8 3.98592 -0.00003 0.00000 0.01068 0.01068 3.99660 R9 4.30145 0.00001 0.00000 -0.00167 -0.00167 4.29977 R10 2.05905 0.00000 0.00000 0.00012 0.00012 2.05918 R11 2.66664 -0.00013 0.00000 0.00000 0.00001 2.66664 R12 2.60803 0.00006 0.00000 -0.00062 -0.00062 2.60741 R13 2.05927 0.00000 0.00000 -0.00011 -0.00011 2.05917 R14 2.60677 0.00024 0.00000 0.00067 0.00067 2.60744 R15 2.04478 -0.00001 0.00000 -0.00028 -0.00028 2.04451 R16 2.05172 -0.00001 0.00000 -0.00031 -0.00031 2.05141 R17 2.05114 0.00002 0.00000 0.00026 0.00026 2.05140 R18 2.04431 0.00002 0.00000 0.00023 0.00023 2.04454 A1 1.99372 0.00000 0.00000 -0.00050 -0.00051 1.99321 A2 2.11074 -0.00001 0.00000 -0.00064 -0.00064 2.11010 A3 1.56227 0.00003 0.00000 0.00174 0.00174 1.56401 A4 2.10640 -0.00001 0.00000 -0.00072 -0.00072 2.10568 A5 1.56982 0.00000 0.00000 0.00247 0.00247 1.57229 A6 1.91752 0.00000 0.00000 0.00047 0.00047 1.91799 A7 1.38856 -0.00003 0.00000 -0.00301 -0.00301 1.38555 A8 2.10488 0.00001 0.00000 0.00088 0.00087 2.10575 A9 2.10954 0.00000 0.00000 0.00067 0.00067 2.11021 A10 1.91830 -0.00001 0.00000 -0.00046 -0.00047 1.91783 A11 1.99266 0.00000 0.00000 0.00062 0.00061 1.99328 A12 1.57588 -0.00001 0.00000 -0.00392 -0.00391 1.57196 A13 1.56483 0.00002 0.00000 -0.00094 -0.00094 1.56389 A14 1.38329 -0.00002 0.00000 0.00227 0.00227 1.38556 A15 2.06566 -0.00001 0.00000 -0.00021 -0.00021 2.06545 A16 2.09692 -0.00001 0.00000 -0.00007 -0.00007 2.09685 A17 2.10637 0.00002 0.00000 0.00048 0.00048 2.10685 A18 2.06529 0.00000 0.00000 0.00018 0.00018 2.06547 A19 2.10695 0.00000 0.00000 -0.00013 -0.00013 2.10682 A20 2.09688 0.00000 0.00000 -0.00002 -0.00002 2.09686 A21 1.74570 -0.00001 0.00000 -0.00170 -0.00170 1.74401 A22 1.78087 0.00000 0.00000 0.00035 0.00035 1.78122 A23 1.52870 0.00000 0.00000 -0.00348 -0.00348 1.52522 A24 2.11055 0.00000 0.00000 0.00061 0.00060 2.11115 A25 2.12437 0.00000 0.00000 0.00084 0.00084 2.12520 A26 1.97824 0.00000 0.00000 0.00046 0.00046 1.97870 A27 1.41531 0.00000 0.00000 0.00472 0.00472 1.42003 A28 1.74296 -0.00001 0.00000 0.00129 0.00129 1.74425 A29 1.52290 0.00003 0.00000 0.00252 0.00251 1.52541 A30 1.78085 0.00003 0.00000 0.00050 0.00050 1.78135 A31 2.12579 -0.00001 0.00000 -0.00060 -0.00061 2.12518 A32 2.11166 0.00000 0.00000 -0.00059 -0.00059 2.11107 A33 1.97905 -0.00001 0.00000 -0.00047 -0.00047 1.97858 A34 1.42373 -0.00003 0.00000 -0.00376 -0.00376 1.41996 D1 -1.96341 -0.00003 0.00000 -0.00472 -0.00472 -1.96813 D2 1.57508 0.00001 0.00000 0.00031 0.00031 1.57539 D3 -0.39752 -0.00001 0.00000 -0.00123 -0.00122 -0.39875 D4 2.71622 -0.00003 0.00000 -0.00163 -0.00162 2.71460 D5 0.00760 -0.00003 0.00000 -0.00764 -0.00764 -0.00004 D6 -1.77386 -0.00005 0.00000 -0.00647 -0.00646 -1.78032 D7 -0.00303 0.00001 0.00000 0.00368 0.00368 0.00065 D8 -2.71165 0.00001 0.00000 -0.00234 -0.00234 -2.71399 D9 1.79008 -0.00001 0.00000 -0.00116 -0.00116 1.78892 D10 -1.78870 0.00001 0.00000 0.00059 0.00059 -1.78811 D11 1.78587 0.00000 0.00000 -0.00543 -0.00543 1.78044 D12 0.00441 -0.00002 0.00000 -0.00425 -0.00425 0.00016 D13 3.05038 -0.00001 0.00000 0.00386 0.00386 3.05424 D14 0.92438 0.00000 0.00000 0.00396 0.00396 0.92834 D15 -1.05377 0.00000 0.00000 0.00389 0.00389 -1.04988 D16 -1.23905 -0.00001 0.00000 0.00332 0.00332 -1.23573 D17 2.91813 0.00000 0.00000 0.00342 0.00342 2.92155 D18 0.93998 0.00000 0.00000 0.00335 0.00335 0.94333 D19 0.90491 -0.00001 0.00000 0.00371 0.00371 0.90862 D20 -1.22109 0.00000 0.00000 0.00381 0.00381 -1.21728 D21 3.08395 0.00000 0.00000 0.00374 0.00374 3.08769 D22 0.86937 -0.00003 0.00000 0.00157 0.00156 0.87093 D23 -1.57476 0.00000 0.00000 -0.00034 -0.00033 -1.57510 D24 1.97382 -0.00001 0.00000 -0.00605 -0.00605 1.96777 D25 0.40014 0.00000 0.00000 -0.00133 -0.00133 0.39880 D26 -0.91277 0.00000 0.00000 0.00388 0.00388 -0.90889 D27 -3.09165 0.00001 0.00000 0.00375 0.00375 -3.08790 D28 1.21298 0.00001 0.00000 0.00401 0.00401 1.21699 D29 1.23235 0.00000 0.00000 0.00302 0.00302 1.23537 D30 -0.94653 0.00000 0.00000 0.00289 0.00289 -0.94365 D31 -2.92509 0.00000 0.00000 0.00315 0.00315 -2.92194 D32 -3.05819 0.00000 0.00000 0.00366 0.00366 -3.05454 D33 1.04611 0.00000 0.00000 0.00352 0.00352 1.04963 D34 -0.93244 0.00000 0.00000 0.00378 0.00378 -0.92866 D35 -0.87260 0.00001 0.00000 0.00126 0.00127 -0.87133 D36 0.00096 -0.00001 0.00000 -0.00105 -0.00105 -0.00010 D37 2.96334 0.00001 0.00000 -0.00086 -0.00086 2.96248 D38 -2.96040 -0.00003 0.00000 -0.00229 -0.00229 -2.96268 D39 0.00199 -0.00001 0.00000 -0.00210 -0.00210 -0.00011 D40 -1.91587 -0.00002 0.00000 -0.00293 -0.00293 -1.91879 D41 0.01541 -0.00002 0.00000 -0.00344 -0.00344 0.01197 D42 2.73751 -0.00001 0.00000 0.00212 0.00212 2.73963 D43 1.04227 0.00000 0.00000 -0.00168 -0.00168 1.04058 D44 2.97355 0.00000 0.00000 -0.00220 -0.00220 2.97135 D45 -0.58754 0.00001 0.00000 0.00337 0.00337 -0.58417 D46 -1.03876 -0.00002 0.00000 -0.00182 -0.00182 -1.04058 D47 0.58268 0.00001 0.00000 0.00188 0.00187 0.58455 D48 -2.96854 -0.00004 0.00000 -0.00311 -0.00311 -2.97165 D49 1.92039 0.00001 0.00000 -0.00161 -0.00160 1.91878 D50 -2.74135 0.00003 0.00000 0.00209 0.00209 -2.73927 D51 -0.00939 -0.00002 0.00000 -0.00290 -0.00289 -0.01228 D52 0.39710 0.00000 0.00000 -0.00140 -0.00140 0.39570 D53 2.14758 -0.00001 0.00000 -0.00550 -0.00550 2.14208 D54 -1.38440 -0.00001 0.00000 -0.00030 -0.00030 -1.38470 D55 -0.39445 -0.00001 0.00000 -0.00120 -0.00120 -0.39566 D56 -2.13819 -0.00001 0.00000 -0.00425 -0.00425 -2.14244 D57 1.38455 0.00003 0.00000 0.00041 0.00041 1.38496 Item Value Threshold Converged? Maximum Force 0.000238 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.007594 0.001800 NO RMS Displacement 0.002271 0.001200 NO Predicted change in Energy=-1.510600D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.490368 0.709803 0.007265 2 1 0 -2.914502 1.348670 0.771743 3 1 0 -2.245219 1.223070 -0.914722 4 6 0 -2.716468 -0.653312 0.015902 5 1 0 -2.651471 -1.229725 -0.899029 6 1 0 -3.322523 -1.111664 0.787291 7 6 0 -0.038896 -1.112565 -0.031034 8 1 0 0.449584 -1.722836 -0.790200 9 6 0 0.191876 0.279534 -0.040070 10 1 0 0.849618 0.689911 -0.805794 11 6 0 -1.017450 -1.659476 0.773406 12 1 0 -1.305563 -2.697368 0.671958 13 1 0 -1.261644 -1.237614 1.743375 14 6 0 -0.556301 1.123044 0.755271 15 1 0 -0.921319 0.814918 1.730078 16 1 0 -0.494069 2.197035 0.640240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082805 0.000000 3 H 1.083329 1.818757 0.000000 4 C 1.381766 2.149056 2.146845 0.000000 5 H 2.146879 3.083631 2.486260 1.083316 0.000000 6 H 2.149108 2.493986 3.083572 1.082789 1.818770 7 C 3.054866 3.869268 3.332260 2.717077 2.755483 8 H 3.898334 4.815692 3.994476 3.437669 3.141902 9 C 2.716948 3.384033 2.755850 3.054799 3.331710 10 H 3.437582 4.134149 3.142315 3.898256 3.993910 11 C 2.893085 3.556368 3.558970 2.114910 2.377341 12 H 3.668023 4.355349 4.332475 2.568896 2.536424 13 H 2.883795 3.219452 3.753381 2.332828 2.985629 14 C 2.114450 2.369028 2.377252 2.892824 3.558366 15 H 2.332606 2.275100 2.985677 2.883862 3.753158 16 H 2.568605 2.568174 2.536345 3.667879 4.332023 6 7 8 9 10 6 H 0.000000 7 C 3.384060 0.000000 8 H 4.134103 1.089669 0.000000 9 C 3.869232 1.411126 2.153739 0.000000 10 H 4.815636 2.153748 2.445734 1.089664 0.000000 11 C 2.369315 1.379784 2.145011 2.425690 3.391082 12 H 2.568246 2.147147 2.483578 3.407528 4.278108 13 H 2.275342 2.158536 3.095601 2.755927 3.830280 14 C 3.556253 2.425681 3.391065 1.379799 2.145026 15 H 3.219682 2.755971 3.830323 2.158533 3.095561 16 H 4.355373 3.407528 4.278088 2.147127 2.483533 11 12 13 14 15 11 C 0.000000 12 H 1.081906 0.000000 13 H 1.085558 1.811282 0.000000 14 C 2.820533 3.894083 2.654537 0.000000 15 H 2.654635 3.688281 2.080598 1.085554 0.000000 16 H 3.894142 4.961322 3.688210 1.081926 1.811226 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 1.457050 -0.689687 -0.253915 2 1 0 1.985012 -1.245205 0.511018 3 1 0 1.294192 -1.242174 -1.171432 4 6 0 1.455922 0.692078 -0.254123 5 1 0 1.291578 1.244085 -1.171649 6 1 0 1.982903 1.248780 0.510603 7 6 0 -1.260951 0.704484 -0.285019 8 1 0 -1.847648 1.221249 -1.044043 9 6 0 -1.259667 -0.706642 -0.285024 10 1 0 -1.845488 -1.224485 -1.043984 11 6 0 -0.380920 1.410000 0.509711 12 1 0 -0.268043 2.480468 0.400731 13 1 0 -0.064916 1.040257 1.480210 14 6 0 -0.378239 -1.410531 0.509627 15 1 0 -0.063093 -1.040340 1.480230 16 1 0 -0.263663 -2.480851 0.400769 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992167 3.8660937 2.4555610 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 144.0464835279 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\ql2415\Desktop\computational\Ex1\2com_ts(pm6).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999933 0.000455 0.000011 -0.011577 Ang= 1.33 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.112860192524 A.U. after 14 cycles NFock= 13 Conv=0.19D-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 -0.000000351 0.000006225 0.000001448 2 1 -0.000008176 -0.000000518 -0.000002085 3 1 0.000009198 0.000002371 -0.000001648 4 6 0.000030667 -0.000013176 0.000010739 5 1 -0.000009815 0.000000150 -0.000007094 6 1 -0.000002103 0.000004008 -0.000000147 7 6 -0.000011635 0.000024497 0.000008305 8 1 0.000001401 0.000000429 0.000001973 9 6 -0.000020299 -0.000028378 0.000005219 10 1 -0.000001229 -0.000000767 -0.000000316 11 6 -0.000005679 0.000027180 -0.000018451 12 1 0.000006034 -0.000006101 0.000005104 13 1 0.000005205 -0.000005969 0.000000240 14 6 0.000006782 -0.000007091 -0.000006209 15 1 0.000001344 -0.000004015 0.000004907 16 1 -0.000001343 0.000001155 -0.000001985 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030667 RMS 0.000010325 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032515 RMS 0.000004970 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 --- -0.07075 0.00173 0.00592 0.00649 0.00875 Eigenvalues --- 0.01154 0.01206 0.01700 0.01785 0.02016 Eigenvalues --- 0.02183 0.02434 0.02492 0.02600 0.02818 Eigenvalues --- 0.03122 0.03747 0.03824 0.04059 0.04237 Eigenvalues --- 0.04383 0.04929 0.05567 0.05748 0.08336 Eigenvalues --- 0.10726 0.10935 0.12300 0.22333 0.22429 Eigenvalues --- 0.24378 0.24686 0.26435 0.26920 0.26964 Eigenvalues --- 0.27247 0.27386 0.27731 0.39514 0.58807 Eigenvalues --- 0.59256 0.67168 Eigenvectors required to have negative eigenvalues: R4 R8 D8 D4 D45 1 0.53595 0.53035 -0.16451 0.16209 0.16166 D47 D42 D50 R11 D24 1 -0.15952 0.13549 -0.13281 0.13230 -0.12701 RFO step: Lambda0=3.793342383D-09 Lambda=-2.75344520D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00010380 RMS(Int)= 0.00000001 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 2.04620 0.00000 0.00000 -0.00001 -0.00001 2.04619 R2 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 R3 2.61116 0.00000 0.00000 -0.00002 -0.00002 2.61114 R4 3.99573 -0.00001 0.00000 0.00049 0.00049 3.99622 R5 4.29932 0.00000 0.00000 0.00050 0.00050 4.29982 R6 2.04717 0.00001 0.00000 0.00002 0.00002 2.04720 R7 2.04617 0.00000 0.00000 0.00001 0.00001 2.04618 R8 3.99660 -0.00001 0.00000 -0.00027 -0.00027 3.99633 R9 4.29977 0.00000 0.00000 0.00016 0.00016 4.29993 R10 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R11 2.66664 -0.00003 0.00000 -0.00004 -0.00004 2.66660 R12 2.60741 -0.00002 0.00000 -0.00004 -0.00004 2.60738 R13 2.05917 0.00000 0.00000 0.00001 0.00001 2.05918 R14 2.60744 -0.00001 0.00000 -0.00006 -0.00006 2.60739 R15 2.04451 0.00000 0.00000 0.00003 0.00003 2.04453 R16 2.05141 0.00000 0.00000 0.00000 0.00000 2.05140 R17 2.05140 0.00000 0.00000 0.00001 0.00001 2.05141 R18 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 A1 1.99321 0.00000 0.00000 0.00003 0.00003 1.99325 A2 2.11010 0.00000 0.00000 0.00002 0.00002 2.11012 A3 1.56401 0.00000 0.00000 0.00001 0.00001 1.56402 A4 2.10568 0.00000 0.00000 0.00007 0.00007 2.10575 A5 1.57229 0.00000 0.00000 -0.00022 -0.00022 1.57207 A6 1.91799 0.00000 0.00000 -0.00008 -0.00008 1.91791 A7 1.38555 0.00000 0.00000 -0.00002 -0.00002 1.38553 A8 2.10575 0.00000 0.00000 -0.00001 -0.00001 2.10574 A9 2.11021 0.00000 0.00000 -0.00007 -0.00007 2.11014 A10 1.91783 0.00000 0.00000 0.00006 0.00006 1.91789 A11 1.99328 0.00000 0.00000 -0.00003 -0.00003 1.99324 A12 1.57196 0.00000 0.00000 0.00015 0.00015 1.57211 A13 1.56389 0.00000 0.00000 0.00008 0.00008 1.56397 A14 1.38556 0.00000 0.00000 -0.00006 -0.00006 1.38550 A15 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 A16 2.09685 0.00000 0.00000 0.00001 0.00001 2.09685 A17 2.10685 0.00000 0.00000 0.00000 0.00000 2.10684 A18 2.06547 0.00000 0.00000 -0.00002 -0.00002 2.06545 A19 2.10682 0.00000 0.00000 0.00003 0.00003 2.10685 A20 2.09686 0.00000 0.00000 -0.00001 -0.00001 2.09685 A21 1.74401 0.00000 0.00000 -0.00004 -0.00004 1.74397 A22 1.78122 0.00000 0.00000 0.00014 0.00014 1.78136 A23 1.52522 0.00000 0.00000 0.00015 0.00015 1.52537 A24 2.11115 0.00000 0.00000 -0.00003 -0.00003 2.11113 A25 2.12520 0.00000 0.00000 0.00002 0.00002 2.12522 A26 1.97870 0.00000 0.00000 -0.00008 -0.00008 1.97861 A27 1.42003 0.00000 0.00000 -0.00012 -0.00012 1.41991 A28 1.74425 0.00000 0.00000 -0.00023 -0.00023 1.74402 A29 1.52541 0.00000 0.00000 -0.00001 -0.00001 1.52540 A30 1.78135 0.00000 0.00000 -0.00003 -0.00003 1.78133 A31 2.12518 0.00000 0.00000 0.00003 0.00003 2.12521 A32 2.11107 0.00000 0.00000 0.00005 0.00005 2.11112 A33 1.97858 0.00000 0.00000 0.00003 0.00003 1.97861 A34 1.41996 0.00000 0.00000 0.00000 0.00000 1.41997 D1 -1.96813 0.00000 0.00000 0.00025 0.00025 -1.96787 D2 1.57539 0.00000 0.00000 -0.00006 -0.00006 1.57533 D3 -0.39875 0.00000 0.00000 0.00002 0.00002 -0.39873 D4 2.71460 0.00000 0.00000 -0.00021 -0.00021 2.71438 D5 -0.00004 0.00000 0.00000 0.00011 0.00011 0.00007 D6 -1.78032 0.00000 0.00000 0.00001 0.00001 -1.78031 D7 0.00065 -0.00001 0.00000 -0.00054 -0.00054 0.00011 D8 -2.71399 0.00000 0.00000 -0.00022 -0.00022 -2.71421 D9 1.78892 0.00000 0.00000 -0.00032 -0.00032 1.78860 D10 -1.78811 0.00000 0.00000 -0.00024 -0.00024 -1.78835 D11 1.78044 0.00000 0.00000 0.00008 0.00008 1.78052 D12 0.00016 0.00000 0.00000 -0.00002 -0.00002 0.00014 D13 3.05424 0.00000 0.00000 0.00009 0.00009 3.05433 D14 0.92834 0.00000 0.00000 0.00008 0.00008 0.92842 D15 -1.04988 0.00000 0.00000 0.00005 0.00005 -1.04983 D16 -1.23573 0.00000 0.00000 0.00013 0.00013 -1.23561 D17 2.92155 0.00000 0.00000 0.00011 0.00011 2.92166 D18 0.94333 0.00000 0.00000 0.00008 0.00008 0.94342 D19 0.90862 0.00000 0.00000 0.00009 0.00009 0.90871 D20 -1.21728 0.00000 0.00000 0.00007 0.00007 -1.21721 D21 3.08769 0.00000 0.00000 0.00004 0.00004 3.08773 D22 0.87093 0.00000 0.00000 0.00008 0.00008 0.87101 D23 -1.57510 0.00000 0.00000 -0.00012 -0.00012 -1.57521 D24 1.96777 0.00000 0.00000 0.00018 0.00018 1.96795 D25 0.39880 0.00000 0.00000 -0.00001 -0.00001 0.39879 D26 -0.90889 0.00000 0.00000 -0.00005 -0.00005 -0.90894 D27 -3.08790 0.00000 0.00000 -0.00006 -0.00006 -3.08796 D28 1.21699 0.00000 0.00000 -0.00001 -0.00001 1.21698 D29 1.23537 0.00000 0.00000 0.00001 0.00001 1.23538 D30 -0.94365 0.00000 0.00000 0.00000 0.00000 -0.94364 D31 -2.92194 0.00000 0.00000 0.00005 0.00005 -2.92189 D32 -3.05454 0.00000 0.00000 -0.00002 -0.00002 -3.05456 D33 1.04963 0.00000 0.00000 -0.00003 -0.00003 1.04960 D34 -0.92866 0.00000 0.00000 0.00002 0.00002 -0.92864 D35 -0.87133 0.00000 0.00000 0.00010 0.00010 -0.87123 D36 -0.00010 0.00000 0.00000 0.00013 0.00013 0.00003 D37 2.96248 0.00000 0.00000 0.00017 0.00017 2.96265 D38 -2.96268 0.00000 0.00000 0.00010 0.00010 -2.96258 D39 -0.00011 0.00000 0.00000 0.00015 0.00015 0.00004 D40 -1.91879 0.00000 0.00000 0.00007 0.00007 -1.91872 D41 0.01197 0.00000 0.00000 0.00021 0.00021 0.01218 D42 2.73963 0.00000 0.00000 -0.00008 -0.00008 2.73955 D43 1.04058 0.00000 0.00000 0.00010 0.00010 1.04068 D44 2.97135 0.00001 0.00000 0.00023 0.00023 2.97158 D45 -0.58417 0.00000 0.00000 -0.00006 -0.00006 -0.58423 D46 -1.04058 -0.00001 0.00000 -0.00013 -0.00013 -1.04071 D47 0.58455 0.00000 0.00000 -0.00028 -0.00028 0.58427 D48 -2.97165 0.00000 0.00000 0.00004 0.00004 -2.97160 D49 1.91878 0.00000 0.00000 -0.00008 -0.00008 1.91870 D50 -2.73927 0.00000 0.00000 -0.00024 -0.00024 -2.73951 D51 -0.01228 0.00000 0.00000 0.00009 0.00009 -0.01219 D52 0.39570 0.00000 0.00000 -0.00001 -0.00001 0.39569 D53 2.14208 0.00000 0.00000 0.00004 0.00004 2.14212 D54 -1.38470 -0.00001 0.00000 -0.00022 -0.00022 -1.38492 D55 -0.39566 0.00000 0.00000 0.00003 0.00003 -0.39563 D56 -2.14244 0.00000 0.00000 0.00031 0.00031 -2.14214 D57 1.38496 0.00000 0.00000 0.00000 0.00000 1.38496 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000450 0.001800 YES RMS Displacement 0.000104 0.001200 YES Predicted change in Energy=-1.187053D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0828 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0833 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3818 -DE/DX = 0.0 ! ! R4 R(1,14) 2.1144 -DE/DX = 0.0 ! ! R5 R(2,15) 2.2751 -DE/DX = 0.0 ! ! R6 R(4,5) 1.0833 -DE/DX = 0.0 ! ! R7 R(4,6) 1.0828 -DE/DX = 0.0 ! ! R8 R(4,11) 2.1149 -DE/DX = 0.0 ! ! R9 R(6,13) 2.2753 -DE/DX = 0.0 ! ! R10 R(7,8) 1.0897 -DE/DX = 0.0 ! ! R11 R(7,9) 1.4111 -DE/DX = 0.0 ! ! R12 R(7,11) 1.3798 -DE/DX = 0.0 ! ! R13 R(9,10) 1.0897 -DE/DX = 0.0 ! ! R14 R(9,14) 1.3798 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0819 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0856 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0856 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0819 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.2028 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.8999 -DE/DX = 0.0 ! ! A3 A(2,1,14) 89.6112 -DE/DX = 0.0 ! ! A4 A(3,1,4) 120.6465 -DE/DX = 0.0 ! ! A5 A(3,1,14) 90.0854 -DE/DX = 0.0 ! ! A6 A(4,1,14) 109.8927 -DE/DX = 0.0 ! ! A7 A(1,2,15) 79.3861 -DE/DX = 0.0 ! ! A8 A(1,4,5) 120.6507 -DE/DX = 0.0 ! ! A9 A(1,4,6) 120.9061 -DE/DX = 0.0 ! ! A10 A(1,4,11) 109.8837 -DE/DX = 0.0 ! ! A11 A(5,4,6) 114.2063 -DE/DX = 0.0 ! ! A12 A(5,4,11) 90.0667 -DE/DX = 0.0 ! ! A13 A(6,4,11) 89.6044 -DE/DX = 0.0 ! ! A14 A(4,6,13) 79.3867 -DE/DX = 0.0 ! ! A15 A(8,7,9) 118.3416 -DE/DX = 0.0 ! ! A16 A(8,7,11) 120.1405 -DE/DX = 0.0 ! ! A17 A(9,7,11) 120.7135 -DE/DX = 0.0 ! ! A18 A(7,9,10) 118.3428 -DE/DX = 0.0 ! ! A19 A(7,9,14) 120.7117 -DE/DX = 0.0 ! ! A20 A(10,9,14) 120.1411 -DE/DX = 0.0 ! ! A21 A(4,11,7) 99.9243 -DE/DX = 0.0 ! ! A22 A(4,11,12) 102.0564 -DE/DX = 0.0 ! ! A23 A(4,11,13) 87.3888 -DE/DX = 0.0 ! ! A24 A(7,11,12) 120.9603 -DE/DX = 0.0 ! ! A25 A(7,11,13) 121.7651 -DE/DX = 0.0 ! ! A26 A(12,11,13) 113.371 -DE/DX = 0.0 ! ! A27 A(6,13,11) 81.3618 -DE/DX = 0.0 ! ! A28 A(1,14,9) 99.9384 -DE/DX = 0.0 ! ! A29 A(1,14,15) 87.3996 -DE/DX = 0.0 ! ! A30 A(1,14,16) 102.064 -DE/DX = 0.0 ! ! A31 A(9,14,15) 121.7638 -DE/DX = 0.0 ! ! A32 A(9,14,16) 120.9554 -DE/DX = 0.0 ! ! A33 A(15,14,16) 113.3643 -DE/DX = 0.0 ! ! A34 A(2,15,14) 81.3579 -DE/DX = 0.0 ! ! D1 D(3,1,2,15) -112.7654 -DE/DX = 0.0 ! ! D2 D(4,1,2,15) 90.263 -DE/DX = 0.0 ! ! D3 D(14,1,2,15) -22.8465 -DE/DX = 0.0 ! ! D4 D(2,1,4,5) 155.5348 -DE/DX = 0.0 ! ! D5 D(2,1,4,6) -0.0024 -DE/DX = 0.0 ! ! D6 D(2,1,4,11) -102.0048 -DE/DX = 0.0 ! ! D7 D(3,1,4,5) 0.037 -DE/DX = 0.0 ! ! D8 D(3,1,4,6) -155.5002 -DE/DX = 0.0 ! ! D9 D(3,1,4,11) 102.4974 -DE/DX = 0.0 ! ! D10 D(14,1,4,5) -102.451 -DE/DX = 0.0 ! ! D11 D(14,1,4,6) 102.0117 -DE/DX = 0.0 ! ! D12 D(14,1,4,11) 0.0093 -DE/DX = 0.0 ! ! D13 D(2,1,14,9) 174.9949 -DE/DX = 0.0 ! ! D14 D(2,1,14,15) 53.1898 -DE/DX = 0.0 ! ! D15 D(2,1,14,16) -60.1538 -DE/DX = 0.0 ! ! D16 D(3,1,14,9) -70.8023 -DE/DX = 0.0 ! ! D17 D(3,1,14,15) 167.3925 -DE/DX = 0.0 ! ! D18 D(3,1,14,16) 54.049 -DE/DX = 0.0 ! ! D19 D(4,1,14,9) 52.0601 -DE/DX = 0.0 ! ! D20 D(4,1,14,15) -69.745 -DE/DX = 0.0 ! ! D21 D(4,1,14,16) 176.9115 -DE/DX = 0.0 ! ! D22 D(1,2,15,14) 49.9008 -DE/DX = 0.0 ! ! D23 D(1,4,6,13) -90.2463 -DE/DX = 0.0 ! ! D24 D(5,4,6,13) 112.7449 -DE/DX = 0.0 ! ! D25 D(11,4,6,13) 22.8496 -DE/DX = 0.0 ! ! D26 D(1,4,11,7) -52.0754 -DE/DX = 0.0 ! ! D27 D(1,4,11,12) -176.9239 -DE/DX = 0.0 ! ! D28 D(1,4,11,13) 69.7283 -DE/DX = 0.0 ! ! D29 D(5,4,11,7) 70.7815 -DE/DX = 0.0 ! ! D30 D(5,4,11,12) -54.067 -DE/DX = 0.0 ! ! D31 D(5,4,11,13) -167.4147 -DE/DX = 0.0 ! ! D32 D(6,4,11,7) -175.012 -DE/DX = 0.0 ! ! D33 D(6,4,11,12) 60.1395 -DE/DX = 0.0 ! ! D34 D(6,4,11,13) -53.2083 -DE/DX = 0.0 ! ! D35 D(4,6,13,11) -49.9234 -DE/DX = 0.0 ! ! D36 D(8,7,9,10) -0.0055 -DE/DX = 0.0 ! ! D37 D(8,7,9,14) 169.7374 -DE/DX = 0.0 ! ! D38 D(11,7,9,10) -169.7493 -DE/DX = 0.0 ! ! D39 D(11,7,9,14) -0.0064 -DE/DX = 0.0 ! ! D40 D(8,7,11,4) -109.9388 -DE/DX = 0.0 ! ! D41 D(8,7,11,12) 0.6858 -DE/DX = 0.0 ! ! D42 D(8,7,11,13) 156.9694 -DE/DX = 0.0 ! ! D43 D(9,7,11,4) 59.6211 -DE/DX = 0.0 ! ! D44 D(9,7,11,12) 170.2457 -DE/DX = 0.0 ! ! D45 D(9,7,11,13) -33.4707 -DE/DX = 0.0 ! ! D46 D(7,9,14,1) -59.6209 -DE/DX = 0.0 ! ! D47 D(7,9,14,15) 33.4925 -DE/DX = 0.0 ! ! D48 D(7,9,14,16) -170.2628 -DE/DX = 0.0 ! ! D49 D(10,9,14,1) 109.9381 -DE/DX = 0.0 ! ! D50 D(10,9,14,15) -156.9484 -DE/DX = 0.0 ! ! D51 D(10,9,14,16) -0.7038 -DE/DX = 0.0 ! ! D52 D(4,11,13,6) 22.6721 -DE/DX = 0.0 ! ! D53 D(7,11,13,6) 122.7323 -DE/DX = 0.0 ! ! D54 D(12,11,13,6) -79.3373 -DE/DX = 0.0 ! ! D55 D(1,14,15,2) -22.6694 -DE/DX = 0.0 ! ! D56 D(9,14,15,2) -122.7529 -DE/DX = 0.0 ! ! D57 D(16,14,15,2) 79.3526 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.490368 0.709803 0.007265 2 1 0 -2.914502 1.348670 0.771743 3 1 0 -2.245219 1.223070 -0.914722 4 6 0 -2.716468 -0.653312 0.015902 5 1 0 -2.651471 -1.229725 -0.899029 6 1 0 -3.322523 -1.111664 0.787291 7 6 0 -0.038896 -1.112565 -0.031034 8 1 0 0.449584 -1.722836 -0.790200 9 6 0 0.191876 0.279534 -0.040070 10 1 0 0.849618 0.689911 -0.805794 11 6 0 -1.017450 -1.659476 0.773406 12 1 0 -1.305563 -2.697368 0.671958 13 1 0 -1.261644 -1.237614 1.743375 14 6 0 -0.556301 1.123044 0.755271 15 1 0 -0.921319 0.814918 1.730078 16 1 0 -0.494069 2.197035 0.640240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082805 0.000000 3 H 1.083329 1.818757 0.000000 4 C 1.381766 2.149056 2.146845 0.000000 5 H 2.146879 3.083631 2.486260 1.083316 0.000000 6 H 2.149108 2.493986 3.083572 1.082789 1.818770 7 C 3.054866 3.869268 3.332260 2.717077 2.755483 8 H 3.898334 4.815692 3.994476 3.437669 3.141902 9 C 2.716948 3.384033 2.755850 3.054799 3.331710 10 H 3.437582 4.134149 3.142315 3.898256 3.993910 11 C 2.893085 3.556368 3.558970 2.114910 2.377341 12 H 3.668023 4.355349 4.332475 2.568896 2.536424 13 H 2.883795 3.219452 3.753381 2.332828 2.985629 14 C 2.114450 2.369028 2.377252 2.892824 3.558366 15 H 2.332606 2.275100 2.985677 2.883862 3.753158 16 H 2.568605 2.568174 2.536345 3.667879 4.332023 6 7 8 9 10 6 H 0.000000 7 C 3.384060 0.000000 8 H 4.134103 1.089669 0.000000 9 C 3.869232 1.411126 2.153739 0.000000 10 H 4.815636 2.153748 2.445734 1.089664 0.000000 11 C 2.369315 1.379784 2.145011 2.425690 3.391082 12 H 2.568246 2.147147 2.483578 3.407528 4.278108 13 H 2.275342 2.158536 3.095601 2.755927 3.830280 14 C 3.556253 2.425681 3.391065 1.379799 2.145026 15 H 3.219682 2.755971 3.830323 2.158533 3.095561 16 H 4.355373 3.407528 4.278088 2.147127 2.483533 11 12 13 14 15 11 C 0.000000 12 H 1.081906 0.000000 13 H 1.085558 1.811282 0.000000 14 C 2.820533 3.894083 2.654537 0.000000 15 H 2.654635 3.688281 2.080598 1.085554 0.000000 16 H 3.894142 4.961322 3.688210 1.081926 1.811226 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 1.457050 -0.689687 -0.253915 2 1 0 1.985012 -1.245205 0.511018 3 1 0 1.294192 -1.242174 -1.171432 4 6 0 1.455922 0.692078 -0.254123 5 1 0 1.291578 1.244085 -1.171649 6 1 0 1.982903 1.248780 0.510603 7 6 0 -1.260951 0.704484 -0.285019 8 1 0 -1.847648 1.221249 -1.044043 9 6 0 -1.259667 -0.706642 -0.285024 10 1 0 -1.845488 -1.224485 -1.043984 11 6 0 -0.380920 1.410000 0.509711 12 1 0 -0.268043 2.480468 0.400731 13 1 0 -0.064916 1.040257 1.480210 14 6 0 -0.378239 -1.410531 0.509627 15 1 0 -0.063093 -1.040340 1.480230 16 1 0 -0.263663 -2.480851 0.400769 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992167 3.8660937 2.4555610 ********************************************************************** 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 -- -1.05765 -0.95267 -0.92621 -0.80596 -0.75185 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53047 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46229 -0.46106 -0.44022 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03066 0.09826 0.18495 0.19366 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 -- 0.24462 0.24928 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.280296 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.862554 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.856146 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.280348 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856142 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862546 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.153871 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862500 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.153936 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862495 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.268483 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.865336 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 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 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 0.850789 0.000000 0.000000 0.000000 14 C 0.000000 4.268414 0.000000 0.000000 15 H 0.000000 0.000000 0.850798 0.000000 16 H 0.000000 0.000000 0.000000 0.865346 Mulliken charges: 1 1 C -0.280296 2 H 0.137446 3 H 0.143854 4 C -0.280348 5 H 0.143858 6 H 0.137454 7 C -0.153871 8 H 0.137500 9 C -0.153936 10 H 0.137505 11 C -0.268483 12 H 0.134664 13 H 0.149211 14 C -0.268414 15 H 0.149202 16 H 0.134654 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.001004 4 C 0.000964 7 C -0.016371 9 C -0.016431 11 C 0.015393 14 C 0.015442 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5318 Y= 0.0002 Z= 0.1477 Tot= 0.5519 N-N= 1.440464835279D+02 E-N=-2.461430142301D+02 KE=-2.102703704071D+01 1|1| IMPERIAL COLLEGE-CHWS-265|FTS|RPM6|ZDO|C6H10|QL2415|14-Nov-2017|0 ||# opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultrafine ||Title Card Required||0,1|C,-2.4903683323,0.7098028577,0.0072653103|H ,-2.9145024828,1.3486696055,0.7717425417|H,-2.2452194145,1.2230699625, -0.9147220019|C,-2.7164680075,-0.653311668,0.0159015268|H,-2.651471139 3,-1.2297246421,-0.8990291316|H,-3.3225232001,-1.1116642233,0.78729068 2|C,-0.0388964519,-1.112565089,-0.0310338371|H,0.4495844981,-1.7228359 878,-0.79020031|C,0.1918760309,0.2795337048,-0.0400702196|H,0.84961796 85,0.6899105696,-0.8057944613|C,-1.0174500612,-1.6594759588,0.77340640 61|H,-1.305562984,-2.6973676574,0.6719577355|H,-1.2616441948,-1.237614 1837,1.7433748775|C,-0.5563007237,1.1230437924,0.7552712748|H,-0.92131 88764,0.8149180487,1.7300782996|H,-0.4940685089,2.197035469,0.64024030 72||Version=EM64W-G09RevD.01|State=1-A|HF=0.1128602|RMSD=1.918e-009|RM SF=1.032e-005|Dipole=-0.2059869,0.0346564,0.0593464|PG=C01 [X(C6H10)]| |@ TELEVISION IS CALLED A MEDIUM BECAUSE IT ISN'T RARE, AND IT ISN'T WELL DONE. Job cpu time: 0 days 0 hours 0 minutes 13.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 14 13:27:14 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=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=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex1\2com_ts(pm6).chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.4903683323,0.7098028577,0.0072653103 H,0,-2.9145024828,1.3486696055,0.7717425417 H,0,-2.2452194145,1.2230699625,-0.9147220019 C,0,-2.7164680075,-0.653311668,0.0159015268 H,0,-2.6514711393,-1.2297246421,-0.8990291316 H,0,-3.3225232001,-1.1116642233,0.787290682 C,0,-0.0388964519,-1.112565089,-0.0310338371 H,0,0.4495844981,-1.7228359878,-0.79020031 C,0,0.1918760309,0.2795337048,-0.0400702196 H,0,0.8496179685,0.6899105696,-0.8057944613 C,0,-1.0174500612,-1.6594759588,0.7734064061 H,0,-1.305562984,-2.6973676574,0.6719577355 H,0,-1.2616441948,-1.2376141837,1.7433748775 C,0,-0.5563007237,1.1230437924,0.7552712748 H,0,-0.9213188764,0.8149180487,1.7300782996 H,0,-0.4940685089,2.197035469,0.6402403072 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0828 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0833 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3818 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.1144 calculate D2E/DX2 analytically ! ! R5 R(2,15) 2.2751 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.0833 calculate D2E/DX2 analytically ! ! R7 R(4,6) 1.0828 calculate D2E/DX2 analytically ! ! R8 R(4,11) 2.1149 calculate D2E/DX2 analytically ! ! R9 R(6,13) 2.2753 calculate D2E/DX2 analytically ! ! R10 R(7,8) 1.0897 calculate D2E/DX2 analytically ! ! R11 R(7,9) 1.4111 calculate D2E/DX2 analytically ! ! R12 R(7,11) 1.3798 calculate D2E/DX2 analytically ! ! R13 R(9,10) 1.0897 calculate D2E/DX2 analytically ! ! R14 R(9,14) 1.3798 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0819 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0856 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0856 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0819 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.2028 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.8999 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 89.6112 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 120.6465 calculate D2E/DX2 analytically ! ! A5 A(3,1,14) 90.0854 calculate D2E/DX2 analytically ! ! A6 A(4,1,14) 109.8927 calculate D2E/DX2 analytically ! ! A7 A(1,2,15) 79.3861 calculate D2E/DX2 analytically ! ! A8 A(1,4,5) 120.6507 calculate D2E/DX2 analytically ! ! A9 A(1,4,6) 120.9061 calculate D2E/DX2 analytically ! ! A10 A(1,4,11) 109.8837 calculate D2E/DX2 analytically ! ! A11 A(5,4,6) 114.2063 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 90.0667 calculate D2E/DX2 analytically ! ! A13 A(6,4,11) 89.6044 calculate D2E/DX2 analytically ! ! A14 A(4,6,13) 79.3867 calculate D2E/DX2 analytically ! ! A15 A(8,7,9) 118.3416 calculate D2E/DX2 analytically ! ! A16 A(8,7,11) 120.1405 calculate D2E/DX2 analytically ! ! A17 A(9,7,11) 120.7135 calculate D2E/DX2 analytically ! ! A18 A(7,9,10) 118.3428 calculate D2E/DX2 analytically ! ! A19 A(7,9,14) 120.7117 calculate D2E/DX2 analytically ! ! A20 A(10,9,14) 120.1411 calculate D2E/DX2 analytically ! ! A21 A(4,11,7) 99.9243 calculate D2E/DX2 analytically ! ! A22 A(4,11,12) 102.0564 calculate D2E/DX2 analytically ! ! A23 A(4,11,13) 87.3888 calculate D2E/DX2 analytically ! ! A24 A(7,11,12) 120.9603 calculate D2E/DX2 analytically ! ! A25 A(7,11,13) 121.7651 calculate D2E/DX2 analytically ! ! A26 A(12,11,13) 113.371 calculate D2E/DX2 analytically ! ! A27 A(6,13,11) 81.3618 calculate D2E/DX2 analytically ! ! A28 A(1,14,9) 99.9384 calculate D2E/DX2 analytically ! ! A29 A(1,14,15) 87.3996 calculate D2E/DX2 analytically ! ! A30 A(1,14,16) 102.064 calculate D2E/DX2 analytically ! ! A31 A(9,14,15) 121.7638 calculate D2E/DX2 analytically ! ! A32 A(9,14,16) 120.9554 calculate D2E/DX2 analytically ! ! A33 A(15,14,16) 113.3643 calculate D2E/DX2 analytically ! ! A34 A(2,15,14) 81.3579 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,15) -112.7654 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,15) 90.263 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,15) -22.8465 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,5) 155.5348 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,6) -0.0024 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,11) -102.0048 calculate D2E/DX2 analytically ! ! D7 D(3,1,4,5) 0.037 calculate D2E/DX2 analytically ! ! D8 D(3,1,4,6) -155.5002 calculate D2E/DX2 analytically ! ! D9 D(3,1,4,11) 102.4974 calculate D2E/DX2 analytically ! ! D10 D(14,1,4,5) -102.451 calculate D2E/DX2 analytically ! ! D11 D(14,1,4,6) 102.0117 calculate D2E/DX2 analytically ! ! D12 D(14,1,4,11) 0.0093 calculate D2E/DX2 analytically ! ! D13 D(2,1,14,9) 174.9949 calculate D2E/DX2 analytically ! ! D14 D(2,1,14,15) 53.1898 calculate D2E/DX2 analytically ! ! D15 D(2,1,14,16) -60.1538 calculate D2E/DX2 analytically ! ! D16 D(3,1,14,9) -70.8023 calculate D2E/DX2 analytically ! ! D17 D(3,1,14,15) 167.3925 calculate D2E/DX2 analytically ! ! D18 D(3,1,14,16) 54.049 calculate D2E/DX2 analytically ! ! D19 D(4,1,14,9) 52.0601 calculate D2E/DX2 analytically ! ! D20 D(4,1,14,15) -69.745 calculate D2E/DX2 analytically ! ! D21 D(4,1,14,16) 176.9115 calculate D2E/DX2 analytically ! ! D22 D(1,2,15,14) 49.9008 calculate D2E/DX2 analytically ! ! D23 D(1,4,6,13) -90.2463 calculate D2E/DX2 analytically ! ! D24 D(5,4,6,13) 112.7449 calculate D2E/DX2 analytically ! ! D25 D(11,4,6,13) 22.8496 calculate D2E/DX2 analytically ! ! D26 D(1,4,11,7) -52.0754 calculate D2E/DX2 analytically ! ! D27 D(1,4,11,12) -176.9239 calculate D2E/DX2 analytically ! ! D28 D(1,4,11,13) 69.7283 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,7) 70.7815 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,12) -54.067 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,13) -167.4147 calculate D2E/DX2 analytically ! ! D32 D(6,4,11,7) -175.012 calculate D2E/DX2 analytically ! ! D33 D(6,4,11,12) 60.1395 calculate D2E/DX2 analytically ! ! D34 D(6,4,11,13) -53.2083 calculate D2E/DX2 analytically ! ! D35 D(4,6,13,11) -49.9234 calculate D2E/DX2 analytically ! ! D36 D(8,7,9,10) -0.0055 calculate D2E/DX2 analytically ! ! D37 D(8,7,9,14) 169.7374 calculate D2E/DX2 analytically ! ! D38 D(11,7,9,10) -169.7493 calculate D2E/DX2 analytically ! ! D39 D(11,7,9,14) -0.0064 calculate D2E/DX2 analytically ! ! D40 D(8,7,11,4) -109.9388 calculate D2E/DX2 analytically ! ! D41 D(8,7,11,12) 0.6858 calculate D2E/DX2 analytically ! ! D42 D(8,7,11,13) 156.9694 calculate D2E/DX2 analytically ! ! D43 D(9,7,11,4) 59.6211 calculate D2E/DX2 analytically ! ! D44 D(9,7,11,12) 170.2457 calculate D2E/DX2 analytically ! ! D45 D(9,7,11,13) -33.4707 calculate D2E/DX2 analytically ! ! D46 D(7,9,14,1) -59.6209 calculate D2E/DX2 analytically ! ! D47 D(7,9,14,15) 33.4925 calculate D2E/DX2 analytically ! ! D48 D(7,9,14,16) -170.2628 calculate D2E/DX2 analytically ! ! D49 D(10,9,14,1) 109.9381 calculate D2E/DX2 analytically ! ! D50 D(10,9,14,15) -156.9484 calculate D2E/DX2 analytically ! ! D51 D(10,9,14,16) -0.7038 calculate D2E/DX2 analytically ! ! D52 D(4,11,13,6) 22.6721 calculate D2E/DX2 analytically ! ! D53 D(7,11,13,6) 122.7323 calculate D2E/DX2 analytically ! ! D54 D(12,11,13,6) -79.3373 calculate D2E/DX2 analytically ! ! D55 D(1,14,15,2) -22.6694 calculate D2E/DX2 analytically ! ! D56 D(9,14,15,2) -122.7529 calculate D2E/DX2 analytically ! ! D57 D(16,14,15,2) 79.3526 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 -2.490368 0.709803 0.007265 2 1 0 -2.914502 1.348670 0.771743 3 1 0 -2.245219 1.223070 -0.914722 4 6 0 -2.716468 -0.653312 0.015902 5 1 0 -2.651471 -1.229725 -0.899029 6 1 0 -3.322523 -1.111664 0.787291 7 6 0 -0.038896 -1.112565 -0.031034 8 1 0 0.449584 -1.722836 -0.790200 9 6 0 0.191876 0.279534 -0.040070 10 1 0 0.849618 0.689911 -0.805794 11 6 0 -1.017450 -1.659476 0.773406 12 1 0 -1.305563 -2.697368 0.671958 13 1 0 -1.261644 -1.237614 1.743375 14 6 0 -0.556301 1.123044 0.755271 15 1 0 -0.921319 0.814918 1.730078 16 1 0 -0.494069 2.197035 0.640240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082805 0.000000 3 H 1.083329 1.818757 0.000000 4 C 1.381766 2.149056 2.146845 0.000000 5 H 2.146879 3.083631 2.486260 1.083316 0.000000 6 H 2.149108 2.493986 3.083572 1.082789 1.818770 7 C 3.054866 3.869268 3.332260 2.717077 2.755483 8 H 3.898334 4.815692 3.994476 3.437669 3.141902 9 C 2.716948 3.384033 2.755850 3.054799 3.331710 10 H 3.437582 4.134149 3.142315 3.898256 3.993910 11 C 2.893085 3.556368 3.558970 2.114910 2.377341 12 H 3.668023 4.355349 4.332475 2.568896 2.536424 13 H 2.883795 3.219452 3.753381 2.332828 2.985629 14 C 2.114450 2.369028 2.377252 2.892824 3.558366 15 H 2.332606 2.275100 2.985677 2.883862 3.753158 16 H 2.568605 2.568174 2.536345 3.667879 4.332023 6 7 8 9 10 6 H 0.000000 7 C 3.384060 0.000000 8 H 4.134103 1.089669 0.000000 9 C 3.869232 1.411126 2.153739 0.000000 10 H 4.815636 2.153748 2.445734 1.089664 0.000000 11 C 2.369315 1.379784 2.145011 2.425690 3.391082 12 H 2.568246 2.147147 2.483578 3.407528 4.278108 13 H 2.275342 2.158536 3.095601 2.755927 3.830280 14 C 3.556253 2.425681 3.391065 1.379799 2.145026 15 H 3.219682 2.755971 3.830323 2.158533 3.095561 16 H 4.355373 3.407528 4.278088 2.147127 2.483533 11 12 13 14 15 11 C 0.000000 12 H 1.081906 0.000000 13 H 1.085558 1.811282 0.000000 14 C 2.820533 3.894083 2.654537 0.000000 15 H 2.654635 3.688281 2.080598 1.085554 0.000000 16 H 3.894142 4.961322 3.688210 1.081926 1.811226 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 1.457050 -0.689687 -0.253915 2 1 0 1.985012 -1.245205 0.511018 3 1 0 1.294192 -1.242174 -1.171432 4 6 0 1.455922 0.692078 -0.254123 5 1 0 1.291578 1.244085 -1.171649 6 1 0 1.982903 1.248780 0.510603 7 6 0 -1.260951 0.704484 -0.285019 8 1 0 -1.847648 1.221249 -1.044043 9 6 0 -1.259667 -0.706642 -0.285024 10 1 0 -1.845488 -1.224485 -1.043984 11 6 0 -0.380920 1.410000 0.509711 12 1 0 -0.268043 2.480468 0.400731 13 1 0 -0.064916 1.040257 1.480210 14 6 0 -0.378239 -1.410531 0.509627 15 1 0 -0.063093 -1.040340 1.480230 16 1 0 -0.263663 -2.480851 0.400769 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992167 3.8660937 2.4555610 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 144.0464835279 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\ql2415\Desktop\computational\Ex1\2com_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=895192. 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) = 0.112860192523 A.U. after 2 cycles NFock= 1 Conv=0.17D-09 -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=3.26D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.41D-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=2.45D-06 Max=1.11D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=3.48D-07 Max=1.94D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 19 RMS=4.03D-08 Max=3.33D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 1 RMS=8.35D-09 Max=1.13D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=2.06D-09 Max=1.93D-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 -- -1.05765 -0.95267 -0.92621 -0.80596 -0.75185 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53047 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46229 -0.46106 -0.44022 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03066 0.09826 0.18495 0.19366 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 -- 0.24462 0.24928 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.280296 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.862554 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.856146 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.280348 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856142 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862546 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.153871 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862500 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.153936 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862495 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.268483 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.865336 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 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 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 0.850789 0.000000 0.000000 0.000000 14 C 0.000000 4.268414 0.000000 0.000000 15 H 0.000000 0.000000 0.850798 0.000000 16 H 0.000000 0.000000 0.000000 0.865346 Mulliken charges: 1 1 C -0.280296 2 H 0.137446 3 H 0.143854 4 C -0.280348 5 H 0.143858 6 H 0.137454 7 C -0.153871 8 H 0.137500 9 C -0.153936 10 H 0.137505 11 C -0.268483 12 H 0.134664 13 H 0.149211 14 C -0.268414 15 H 0.149202 16 H 0.134654 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.001004 4 C 0.000964 7 C -0.016371 9 C -0.016431 11 C 0.015393 14 C 0.015442 APT charges: 1 1 C -0.303733 2 H 0.150684 3 H 0.135708 4 C -0.303772 5 H 0.135700 6 H 0.150701 7 C -0.194251 8 H 0.154260 9 C -0.194459 10 H 0.154295 11 C -0.219827 12 H 0.154913 13 H 0.122237 14 C -0.219674 15 H 0.122216 16 H 0.154927 Sum of APT charges = -0.00007 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.017341 4 C -0.017371 7 C -0.039991 9 C -0.040164 11 C 0.057323 14 C 0.057469 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5318 Y= 0.0002 Z= 0.1477 Tot= 0.5519 N-N= 1.440464835279D+02 E-N=-2.461430142305D+02 KE=-2.102703704065D+01 Exact polarizability: 62.770 -0.003 67.156 6.712 0.008 33.556 Approx polarizability: 52.488 -0.004 60.151 7.640 0.008 24.969 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 --- -948.9378 -0.7948 -0.1501 -0.0064 1.2652 3.6878 Low frequencies --- 4.9961 145.0484 200.5426 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5123188 4.9020215 3.6316088 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 -- -948.9378 145.0484 200.5425 Red. masses -- 6.8300 2.0453 4.7274 Frc consts -- 3.6237 0.0254 0.1120 IR Inten -- 15.7247 0.5776 2.1973 Atom AN X Y Z X Y Z X Y Z 1 6 0.31 0.14 -0.12 0.07 0.04 0.16 0.02 0.21 -0.09 2 1 -0.19 -0.05 0.08 0.02 0.28 0.37 -0.09 0.09 -0.12 3 1 -0.19 -0.05 0.08 0.20 -0.21 0.29 -0.17 0.30 -0.09 4 6 0.31 -0.14 -0.12 -0.07 0.04 -0.16 -0.02 0.21 0.09 5 1 -0.19 0.05 0.08 -0.20 -0.21 -0.29 0.17 0.30 0.09 6 1 -0.19 0.05 0.08 -0.02 0.28 -0.37 0.09 0.09 0.12 7 6 0.03 0.11 0.04 0.01 0.02 0.05 0.12 -0.08 -0.06 8 1 0.10 -0.05 -0.13 0.00 0.08 0.10 0.22 -0.04 -0.12 9 6 0.03 -0.11 0.04 -0.01 0.02 -0.05 -0.12 -0.08 0.06 10 1 0.10 0.05 -0.13 0.00 0.08 -0.10 -0.22 -0.04 0.12 11 6 -0.33 0.09 0.09 0.07 -0.05 0.05 0.24 -0.15 -0.10 12 1 -0.10 0.06 0.07 0.06 -0.04 0.14 0.26 -0.14 -0.10 13 1 0.25 -0.07 -0.17 0.10 -0.12 0.02 0.03 -0.10 -0.01 14 6 -0.33 -0.09 0.09 -0.07 -0.05 -0.05 -0.24 -0.15 0.10 15 1 0.25 0.07 -0.17 -0.10 -0.12 -0.02 -0.03 -0.10 0.01 16 1 -0.10 -0.06 0.07 -0.06 -0.04 -0.14 -0.26 -0.14 0.10 4 5 6 A A A Frequencies -- 272.3228 355.0751 406.9261 Red. masses -- 2.6562 2.7484 2.0298 Frc consts -- 0.1161 0.2042 0.1980 IR Inten -- 0.4116 0.6349 1.2558 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 0.07 -0.11 0.00 0.00 -0.11 0.03 0.02 2 1 0.03 0.01 0.13 -0.09 0.01 -0.01 -0.17 -0.03 0.01 3 1 0.20 0.00 0.06 -0.09 0.01 -0.01 -0.18 0.06 0.01 4 6 0.10 0.00 0.07 -0.11 0.00 0.00 0.11 0.03 -0.02 5 1 0.20 0.00 0.06 -0.09 -0.01 -0.01 0.18 0.06 -0.01 6 1 0.03 -0.01 0.13 -0.09 -0.01 -0.01 0.17 -0.03 -0.01 7 6 -0.14 0.00 0.09 0.13 0.00 0.04 -0.11 -0.03 0.12 8 1 -0.33 -0.04 0.21 0.19 -0.11 -0.10 -0.39 0.01 0.36 9 6 -0.14 0.00 0.09 0.13 0.00 0.04 0.11 -0.03 -0.12 10 1 -0.33 0.04 0.21 0.19 0.11 -0.10 0.39 0.01 -0.36 11 6 0.03 0.07 -0.16 -0.02 0.22 -0.01 0.05 -0.01 -0.06 12 1 0.03 0.06 -0.35 -0.09 0.21 -0.26 -0.06 0.00 -0.09 13 1 0.12 0.22 -0.14 -0.02 0.47 0.07 0.29 0.02 -0.13 14 6 0.03 -0.07 -0.16 -0.02 -0.22 -0.01 -0.05 -0.01 0.06 15 1 0.13 -0.22 -0.14 -0.02 -0.47 0.07 -0.28 0.02 0.13 16 1 0.03 -0.06 -0.35 -0.09 -0.21 -0.26 0.06 0.00 0.09 7 8 9 A A A Frequencies -- 467.4598 592.4276 662.0158 Red. masses -- 3.6310 2.3564 1.0869 Frc consts -- 0.4675 0.4873 0.2807 IR Inten -- 3.5562 3.2330 5.9983 Atom AN X Y Z X Y Z X Y Z 1 6 0.27 -0.07 -0.11 -0.01 0.00 0.00 -0.02 0.00 -0.05 2 1 0.29 -0.06 -0.14 0.00 0.00 -0.01 -0.41 0.08 0.29 3 1 0.29 -0.05 -0.11 -0.04 0.01 0.00 0.47 -0.07 -0.08 4 6 -0.27 -0.07 0.11 0.01 0.00 0.00 -0.02 0.00 -0.05 5 1 -0.29 -0.05 0.11 0.04 0.01 0.00 0.47 0.08 -0.08 6 1 -0.30 -0.06 0.14 0.00 0.00 0.01 -0.41 -0.08 0.29 7 6 -0.08 0.04 0.07 -0.12 0.13 -0.13 0.00 0.00 0.02 8 1 -0.25 0.07 0.22 -0.22 0.04 -0.08 0.03 0.00 -0.01 9 6 0.08 0.04 -0.07 0.12 0.13 0.13 0.00 0.00 0.02 10 1 0.25 0.07 -0.22 0.22 0.05 0.08 0.03 0.00 -0.01 11 6 0.09 0.02 -0.08 -0.03 -0.09 -0.07 0.01 -0.01 0.01 12 1 0.09 0.02 -0.17 0.14 -0.08 0.30 0.02 -0.01 0.02 13 1 0.01 0.13 0.00 -0.10 -0.48 -0.17 -0.02 -0.02 0.02 14 6 -0.09 0.02 0.08 0.03 -0.09 0.07 0.01 0.01 0.01 15 1 -0.01 0.13 0.00 0.10 -0.48 0.17 -0.02 0.02 0.02 16 1 -0.09 0.02 0.17 -0.14 -0.08 -0.30 0.02 0.01 0.02 10 11 12 A A A Frequencies -- 712.9788 796.8088 863.1681 Red. masses -- 1.1619 1.2234 1.0314 Frc consts -- 0.3480 0.4577 0.4527 IR Inten -- 23.7772 0.0023 9.0517 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.02 -0.02 0.01 0.01 -0.01 0.00 -0.03 2 1 0.04 -0.01 -0.04 -0.06 0.02 0.04 0.21 0.42 0.16 3 1 -0.01 0.02 -0.02 -0.03 -0.02 0.03 -0.04 -0.42 0.26 4 6 0.03 0.00 -0.02 0.02 0.01 -0.01 -0.01 0.00 -0.03 5 1 -0.01 -0.02 -0.02 0.03 -0.02 -0.03 -0.05 0.42 0.26 6 1 0.04 0.01 -0.04 0.06 0.02 -0.04 0.22 -0.42 0.16 7 6 -0.05 -0.01 0.03 -0.07 0.02 0.03 -0.01 0.00 0.00 8 1 0.28 -0.02 -0.24 0.05 0.01 -0.06 0.03 0.00 -0.03 9 6 -0.05 0.01 0.03 0.07 0.02 -0.03 -0.01 0.00 0.00 10 1 0.28 0.02 -0.24 -0.05 0.01 0.06 0.03 0.00 -0.03 11 6 0.00 -0.04 0.02 -0.02 -0.03 0.03 0.00 0.00 0.00 12 1 0.32 -0.10 -0.31 0.40 -0.11 -0.33 0.00 0.00 0.00 13 1 -0.29 0.16 0.18 -0.36 0.14 0.20 0.02 0.01 -0.01 14 6 -0.01 0.04 0.02 0.02 -0.03 -0.03 0.00 0.00 0.00 15 1 -0.29 -0.16 0.18 0.36 0.14 -0.20 0.02 -0.01 -0.01 16 1 0.32 0.10 -0.31 -0.40 -0.11 0.33 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 897.9441 924.2085 927.0161 Red. masses -- 1.2698 1.1336 1.0663 Frc consts -- 0.6032 0.5705 0.5399 IR Inten -- 8.9060 26.7657 0.8790 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.04 -0.03 0.00 0.01 -0.01 -0.01 0.00 -0.05 2 1 0.21 0.03 -0.10 -0.07 0.02 0.04 -0.45 -0.02 0.25 3 1 0.24 -0.01 -0.07 -0.10 -0.02 0.03 0.46 0.02 -0.13 4 6 0.05 0.04 -0.03 0.00 -0.01 -0.01 0.01 0.00 0.05 5 1 0.23 0.01 -0.07 -0.09 0.02 0.03 -0.46 0.02 0.13 6 1 0.21 -0.03 -0.10 -0.07 -0.02 0.05 0.45 -0.02 -0.25 7 6 0.01 -0.04 -0.04 0.04 0.02 -0.04 -0.01 0.00 -0.01 8 1 -0.20 0.06 0.19 -0.34 0.02 0.27 0.00 -0.02 -0.03 9 6 0.01 0.04 -0.04 0.04 -0.02 -0.04 0.01 0.00 0.01 10 1 -0.20 -0.06 0.19 -0.33 -0.02 0.27 0.00 -0.02 0.03 11 6 -0.03 -0.01 0.05 -0.01 0.04 0.01 0.00 0.00 0.00 12 1 -0.32 0.02 -0.06 0.45 -0.03 -0.03 -0.01 0.00 -0.02 13 1 -0.27 0.26 0.21 -0.27 -0.11 0.05 0.04 0.01 -0.02 14 6 -0.03 0.01 0.05 -0.01 -0.04 0.01 0.00 0.00 0.00 15 1 -0.27 -0.26 0.21 -0.27 0.11 0.05 -0.05 0.01 0.02 16 1 -0.32 -0.02 -0.06 0.45 0.03 -0.03 0.01 0.00 0.02 16 17 18 A A A Frequencies -- 954.6836 973.5311 1035.6042 Red. masses -- 1.3243 1.4213 1.1318 Frc consts -- 0.7111 0.7937 0.7152 IR Inten -- 5.4583 2.0776 0.7638 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 -0.01 -0.01 0.00 0.00 0.04 0.00 -0.02 2 1 0.21 0.02 -0.10 0.00 0.02 0.01 -0.28 -0.05 0.16 3 1 0.20 0.02 -0.07 0.04 -0.01 0.00 -0.29 -0.10 0.10 4 6 0.02 0.03 -0.01 0.01 0.00 0.00 -0.04 0.00 0.02 5 1 0.21 -0.02 -0.07 -0.04 -0.01 0.00 0.29 -0.10 -0.10 6 1 0.21 -0.02 -0.10 0.00 0.02 -0.01 0.28 -0.05 -0.16 7 6 -0.04 0.02 0.03 0.10 -0.02 -0.08 -0.01 -0.02 0.02 8 1 0.10 -0.11 -0.17 -0.48 0.03 0.42 -0.03 -0.07 0.00 9 6 -0.04 -0.02 0.03 -0.10 -0.02 0.08 0.01 -0.02 -0.02 10 1 0.10 0.11 -0.17 0.48 0.03 -0.42 0.03 -0.07 0.00 11 6 0.01 0.10 -0.03 -0.02 0.02 0.02 0.03 0.03 -0.02 12 1 0.04 0.11 0.42 0.17 -0.01 -0.05 -0.19 0.08 0.27 13 1 -0.31 -0.23 -0.01 -0.20 0.00 0.07 -0.39 0.02 0.12 14 6 0.01 -0.10 -0.03 0.02 0.02 -0.02 -0.03 0.03 0.02 15 1 -0.31 0.23 -0.01 0.20 0.00 -0.07 0.39 0.02 -0.12 16 1 0.04 -0.11 0.42 -0.17 -0.01 0.05 0.19 0.08 -0.27 19 20 21 A A A Frequencies -- 1047.8412 1092.2797 1092.6782 Red. masses -- 1.4826 1.2151 1.3294 Frc consts -- 0.9591 0.8541 0.9352 IR Inten -- 10.1469 109.6602 3.7804 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.01 -0.03 -0.01 0.02 -0.09 -0.01 0.02 2 1 -0.13 -0.02 0.08 0.27 0.06 -0.14 0.30 0.10 -0.15 3 1 -0.20 -0.04 0.05 0.32 0.08 -0.10 0.39 0.02 -0.08 4 6 -0.03 0.00 0.01 -0.06 0.01 0.02 0.08 -0.01 -0.02 5 1 0.20 -0.04 -0.05 0.40 -0.08 -0.12 -0.29 0.00 0.05 6 1 0.13 -0.02 -0.08 0.34 -0.08 -0.17 -0.22 0.08 0.11 7 6 -0.01 0.06 -0.07 0.00 0.01 -0.03 -0.01 0.02 0.00 8 1 -0.04 0.20 0.06 0.00 0.05 0.00 0.00 0.08 0.04 9 6 0.01 0.06 0.07 0.00 -0.02 -0.02 0.01 0.01 -0.01 10 1 0.04 0.20 -0.06 0.00 -0.07 0.01 0.00 0.07 -0.04 11 6 -0.01 -0.10 0.04 -0.06 0.02 0.05 0.05 -0.03 -0.03 12 1 -0.39 -0.05 -0.28 0.29 -0.04 -0.16 -0.28 0.02 0.07 13 1 0.15 0.31 0.10 0.37 -0.07 -0.13 -0.28 0.13 0.13 14 6 0.01 -0.10 -0.04 -0.05 -0.01 0.04 -0.07 -0.04 0.04 15 1 -0.15 0.31 -0.10 0.29 0.03 -0.09 0.36 0.14 -0.16 16 1 0.39 -0.05 0.28 0.21 0.03 -0.14 0.35 0.04 -0.11 22 23 24 A A A Frequencies -- 1132.4159 1176.4234 1247.8361 Red. masses -- 1.4926 1.2992 1.1550 Frc consts -- 1.1277 1.0594 1.0596 IR Inten -- 0.3241 3.2338 0.8771 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.14 0.01 0.00 0.00 0.01 0.00 0.00 2 1 -0.14 -0.46 -0.12 -0.05 -0.01 0.03 -0.04 0.00 0.03 3 1 0.03 0.44 -0.17 -0.04 0.00 0.01 -0.01 0.01 -0.01 4 6 -0.05 0.00 -0.14 0.01 0.00 0.00 -0.01 0.00 0.00 5 1 -0.03 0.44 0.17 -0.04 0.00 0.01 0.01 0.01 0.01 6 1 0.14 -0.46 0.12 -0.05 0.01 0.03 0.04 0.00 -0.03 7 6 0.00 0.00 0.00 -0.06 0.07 -0.04 0.01 -0.03 0.02 8 1 -0.01 0.01 0.01 0.20 0.60 0.13 0.26 0.55 0.21 9 6 0.00 0.00 0.00 -0.06 -0.07 -0.04 -0.01 -0.03 -0.02 10 1 0.01 0.01 -0.01 0.20 -0.60 0.13 -0.26 0.55 -0.21 11 6 0.01 0.00 0.00 0.03 0.04 0.02 -0.05 0.00 -0.05 12 1 -0.03 0.00 0.02 0.04 0.06 0.14 -0.03 -0.01 -0.08 13 1 -0.07 0.04 0.04 0.04 0.17 0.05 -0.12 -0.20 -0.10 14 6 -0.01 0.00 0.00 0.03 -0.04 0.02 0.05 0.00 0.05 15 1 0.07 0.04 -0.04 0.04 -0.17 0.05 0.12 -0.20 0.10 16 1 0.03 0.00 -0.02 0.04 -0.06 0.14 0.03 -0.01 0.08 25 26 27 A A A Frequencies -- 1298.0611 1306.1250 1324.1560 Red. masses -- 1.1636 1.0427 1.1123 Frc consts -- 1.1552 1.0481 1.1491 IR Inten -- 4.1856 0.3241 23.8868 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.04 0.00 0.01 -0.07 0.00 2 1 -0.03 0.00 0.02 0.08 0.43 0.23 0.07 0.39 0.28 3 1 -0.02 0.01 0.00 -0.11 0.44 -0.22 -0.15 0.41 -0.26 4 6 0.01 0.00 0.00 0.00 -0.04 0.00 -0.01 -0.07 0.00 5 1 -0.02 -0.01 0.00 -0.11 -0.44 -0.22 0.15 0.41 0.26 6 1 -0.03 0.00 0.02 0.08 -0.43 0.23 -0.07 0.39 -0.29 7 6 -0.04 0.04 -0.05 0.01 0.00 0.01 0.00 0.00 0.00 8 1 -0.18 -0.30 -0.16 0.00 0.01 0.01 0.00 -0.01 0.00 9 6 -0.04 -0.04 -0.05 0.01 0.00 0.01 0.00 0.00 0.00 10 1 -0.19 0.30 -0.16 0.00 -0.01 0.01 0.00 -0.01 0.00 11 6 0.02 -0.01 0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 12 1 0.16 0.01 0.30 -0.04 0.00 0.02 0.01 0.00 0.02 13 1 0.19 0.42 0.12 -0.04 0.02 0.01 -0.01 0.02 0.01 14 6 0.02 0.01 0.03 0.00 0.01 -0.01 0.00 0.00 0.00 15 1 0.19 -0.42 0.12 -0.04 -0.02 0.01 0.01 0.02 -0.01 16 1 0.16 -0.01 0.30 -0.04 0.00 0.02 -0.01 0.00 -0.02 28 29 30 A A A Frequencies -- 1328.2233 1388.6677 1443.9168 Red. masses -- 1.1035 2.1691 3.8997 Frc consts -- 1.1470 2.4645 4.7903 IR Inten -- 9.6728 15.5428 1.3769 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 -0.04 -0.01 -0.07 0.25 0.03 2 1 0.00 0.00 -0.01 -0.05 0.02 0.08 0.14 -0.04 -0.31 3 1 0.00 -0.02 0.01 -0.08 0.03 -0.02 0.30 -0.05 0.12 4 6 0.00 0.00 0.00 0.02 0.04 -0.01 -0.07 -0.26 0.03 5 1 0.00 -0.02 -0.01 -0.08 -0.03 -0.02 0.30 0.06 0.12 6 1 0.00 0.00 0.01 -0.05 -0.02 0.08 0.14 0.04 -0.31 7 6 -0.02 -0.03 -0.03 -0.07 0.12 -0.06 0.05 0.21 0.04 8 1 0.06 0.17 0.05 -0.15 -0.18 -0.18 -0.09 -0.03 0.01 9 6 0.02 -0.03 0.03 -0.07 -0.12 -0.06 0.05 -0.21 0.04 10 1 -0.06 0.17 -0.05 -0.15 0.18 -0.18 -0.09 0.03 0.01 11 6 -0.03 -0.02 -0.03 0.10 0.07 0.12 0.03 -0.08 -0.06 12 1 0.26 0.00 0.42 -0.25 0.06 -0.41 -0.24 -0.02 -0.05 13 1 0.15 0.44 0.09 -0.01 -0.32 -0.01 -0.25 0.08 0.09 14 6 0.03 -0.02 0.03 0.10 -0.07 0.12 0.03 0.08 -0.06 15 1 -0.15 0.44 -0.09 -0.01 0.32 -0.01 -0.25 -0.08 0.09 16 1 -0.26 -0.01 -0.42 -0.25 -0.06 -0.41 -0.24 0.02 -0.05 31 32 33 A A A Frequencies -- 1605.8289 1609.6405 2704.6839 Red. masses -- 8.9508 7.0474 1.0872 Frc consts -- 13.5991 10.7582 4.6858 IR Inten -- 1.5991 0.1671 0.7456 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.39 -0.01 0.01 0.01 -0.01 -0.02 0.00 -0.05 2 1 -0.11 -0.01 -0.18 -0.05 -0.03 0.02 0.24 -0.27 0.33 3 1 0.08 0.00 0.19 0.00 -0.02 0.02 0.06 0.26 0.39 4 6 0.01 -0.39 0.00 -0.01 0.01 0.01 0.02 0.00 0.05 5 1 0.08 0.00 0.19 0.00 -0.02 -0.02 -0.06 0.26 -0.39 6 1 -0.11 0.00 -0.18 0.06 -0.03 -0.02 -0.24 -0.27 -0.33 7 6 -0.14 -0.35 -0.12 0.25 0.21 0.23 0.00 0.00 0.00 8 1 0.01 -0.03 -0.07 -0.08 -0.37 0.00 -0.02 0.02 -0.03 9 6 -0.14 0.35 -0.12 -0.25 0.21 -0.23 0.00 0.00 0.00 10 1 0.01 0.03 -0.07 0.08 -0.37 0.00 0.02 0.02 0.03 11 6 0.12 0.15 0.13 -0.20 -0.18 -0.20 0.00 0.01 -0.01 12 1 0.05 0.09 0.05 0.02 -0.16 0.09 -0.01 -0.08 0.00 13 1 0.11 -0.14 0.01 -0.09 0.16 -0.09 0.05 -0.05 0.14 14 6 0.12 -0.15 0.13 0.20 -0.18 0.20 0.00 0.01 0.01 15 1 0.11 0.14 0.01 0.09 0.16 0.09 -0.05 -0.05 -0.14 16 1 0.05 -0.09 0.04 -0.02 -0.16 -0.09 0.01 -0.09 0.00 34 35 36 A A A Frequencies -- 2708.7142 2711.7515 2735.8093 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7091 4.7169 4.8808 IR Inten -- 26.4548 9.9946 86.9723 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 0.01 -0.03 0.00 -0.06 2 1 0.03 -0.03 0.04 -0.06 0.07 -0.09 0.24 -0.29 0.34 3 1 0.00 0.02 0.02 -0.01 -0.07 -0.10 0.06 0.27 0.39 4 6 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.03 0.00 -0.06 5 1 0.00 -0.02 0.02 0.02 -0.07 0.10 0.06 -0.27 0.39 6 1 0.03 0.03 0.04 0.06 0.07 0.09 0.24 0.29 0.34 7 6 -0.01 0.00 -0.01 0.01 -0.01 0.01 0.00 0.00 0.00 8 1 0.09 -0.08 0.11 -0.11 0.10 -0.14 -0.02 0.02 -0.02 9 6 -0.01 0.00 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 10 1 0.09 0.08 0.11 0.11 0.10 0.14 -0.02 -0.02 -0.02 11 6 0.01 -0.04 0.04 -0.01 0.04 -0.04 0.00 0.00 0.00 12 1 0.05 0.35 -0.01 -0.05 -0.37 0.01 -0.01 -0.06 0.00 13 1 -0.18 0.16 -0.53 0.17 -0.16 0.49 0.01 -0.01 0.03 14 6 0.01 0.04 0.04 0.01 0.04 0.04 0.00 0.00 0.00 15 1 -0.18 -0.16 -0.53 -0.16 -0.16 -0.49 0.01 0.01 0.03 16 1 0.05 -0.36 -0.01 0.05 -0.37 -0.01 -0.01 0.06 0.00 37 38 39 A A A Frequencies -- 2752.0768 2758.4434 2762.5979 Red. masses -- 1.0730 1.0530 1.0516 Frc consts -- 4.7882 4.7205 4.7288 IR Inten -- 65.8629 90.8467 28.2283 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 -0.03 -0.01 0.01 -0.02 0.00 2 1 -0.01 0.01 -0.02 -0.19 0.20 -0.28 -0.11 0.12 -0.16 3 1 0.01 0.02 0.04 0.07 0.21 0.36 0.04 0.13 0.21 4 6 0.00 0.00 0.00 0.01 0.03 -0.01 -0.01 -0.02 0.00 5 1 -0.01 0.02 -0.04 0.07 -0.21 0.36 -0.04 0.13 -0.21 6 1 0.01 0.01 0.02 -0.19 -0.20 -0.28 0.11 0.12 0.16 7 6 0.03 -0.03 0.03 0.01 -0.01 0.02 0.00 0.00 0.00 8 1 -0.37 0.32 -0.47 -0.16 0.14 -0.20 -0.02 0.01 -0.02 9 6 -0.03 -0.03 -0.03 0.01 0.01 0.02 0.00 0.00 0.00 10 1 0.37 0.32 0.47 -0.16 -0.14 -0.20 0.02 0.01 0.02 11 6 0.00 -0.02 0.01 0.00 -0.02 0.00 0.01 0.03 0.02 12 1 0.02 0.16 -0.01 0.04 0.28 -0.03 -0.06 -0.50 0.05 13 1 -0.04 0.03 -0.11 0.02 -0.03 0.07 -0.10 0.13 -0.32 14 6 0.00 -0.02 -0.01 0.00 0.02 0.00 -0.01 0.03 -0.02 15 1 0.04 0.03 0.11 0.02 0.04 0.07 0.10 0.13 0.32 16 1 -0.02 0.16 0.01 0.04 -0.28 -0.03 0.06 -0.50 -0.05 40 41 42 A A A Frequencies -- 2763.7493 2771.6792 2774.1477 Red. masses -- 1.0706 1.0499 1.0525 Frc consts -- 4.8179 4.7522 4.7722 IR Inten -- 118.0309 24.7507 140.8804 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.01 -0.01 0.02 0.00 -0.01 0.04 0.00 2 1 -0.07 0.07 -0.11 0.12 -0.13 0.18 0.21 -0.22 0.31 3 1 0.03 0.10 0.17 -0.04 -0.12 -0.20 -0.07 -0.22 -0.37 4 6 0.00 0.01 -0.01 -0.01 -0.02 0.00 0.01 0.04 0.00 5 1 0.03 -0.10 0.17 -0.04 0.12 -0.20 0.07 -0.22 0.37 6 1 -0.07 -0.07 -0.11 0.12 0.13 0.18 -0.21 -0.22 -0.31 7 6 -0.03 0.02 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 8 1 0.34 -0.29 0.42 -0.04 0.03 -0.04 -0.04 0.03 -0.05 9 6 -0.03 -0.02 -0.04 0.00 0.01 0.00 0.00 0.00 0.00 10 1 0.34 0.29 0.42 -0.04 -0.03 -0.04 0.04 0.03 0.05 11 6 -0.01 0.00 -0.02 -0.01 -0.03 -0.02 0.01 0.01 0.01 12 1 0.01 0.10 -0.01 0.06 0.51 -0.05 -0.03 -0.26 0.03 13 1 0.07 -0.07 0.20 0.09 -0.12 0.29 -0.06 0.07 -0.19 14 6 -0.01 0.00 -0.02 -0.01 0.03 -0.02 -0.01 0.01 -0.01 15 1 0.07 0.07 0.20 0.09 0.12 0.29 0.06 0.07 0.19 16 1 0.01 -0.10 -0.01 0.06 -0.51 -0.05 0.03 -0.26 -0.03 ------------------- - 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 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 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 -- 410.24149 466.81259 734.96085 X 0.99964 -0.00035 0.02685 Y 0.00035 1.00000 0.00002 Z -0.02685 -0.00001 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 3.86609 2.45556 1 imaginary frequencies ignored. Zero-point vibrational energy 339293.9 (Joules/Mol) 81.09319 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.69 288.54 391.81 510.87 585.48 (Kelvin) 672.57 852.37 952.49 1025.82 1146.43 1241.90 1291.94 1329.73 1333.77 1373.57 1400.69 1490.00 1507.61 1571.54 1572.12 1629.29 1692.61 1795.36 1867.62 1879.22 1905.16 1911.01 1997.98 2077.47 2310.43 2315.91 3891.43 3897.23 3901.60 3936.21 3959.62 3968.78 3974.76 3976.41 3987.82 3991.37 Zero-point correction= 0.129230 (Hartree/Particle) Thermal correction to Energy= 0.135648 Thermal correction to Enthalpy= 0.136592 Thermal correction to Gibbs Free Energy= 0.099766 Sum of electronic and zero-point Energies= 0.242090 Sum of electronic and thermal Energies= 0.248508 Sum of electronic and thermal Enthalpies= 0.249453 Sum of electronic and thermal Free Energies= 0.212626 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.121 24.777 77.508 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.445 Vibrational 83.343 18.815 11.934 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 0.129138D-45 -45.888945 -105.663200 Total V=0 0.357028D+14 13.552702 31.206249 Vib (Bot) 0.328994D-58 -58.482812 -134.661650 Vib (Bot) 1 0.139991D+01 0.146099 0.336406 Vib (Bot) 2 0.994073D+00 -0.002582 -0.005945 Vib (Bot) 3 0.708835D+00 -0.149455 -0.344132 Vib (Bot) 4 0.517887D+00 -0.285765 -0.657998 Vib (Bot) 5 0.435775D+00 -0.360738 -0.830629 Vib (Bot) 6 0.361603D+00 -0.441768 -1.017209 Vib (Bot) 7 0.254008D+00 -0.595152 -1.370389 Vib (V=0) 0.909568D+01 0.958835 2.207799 Vib (V=0) 1 0.198652D+01 0.298093 0.686384 Vib (V=0) 2 0.161274D+01 0.207563 0.477932 Vib (V=0) 3 0.136744D+01 0.135907 0.312938 Vib (V=0) 4 0.121987D+01 0.086312 0.198741 Vib (V=0) 5 0.116325D+01 0.065673 0.151217 Vib (V=0) 6 0.111705D+01 0.048074 0.110695 Vib (V=0) 7 0.106082D+01 0.025642 0.059043 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134298D+06 5.128070 11.807817 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000351 0.000006225 0.000001448 2 1 -0.000008176 -0.000000518 -0.000002085 3 1 0.000009198 0.000002371 -0.000001648 4 6 0.000030667 -0.000013176 0.000010739 5 1 -0.000009815 0.000000150 -0.000007094 6 1 -0.000002103 0.000004008 -0.000000147 7 6 -0.000011635 0.000024497 0.000008305 8 1 0.000001401 0.000000429 0.000001972 9 6 -0.000020299 -0.000028378 0.000005219 10 1 -0.000001229 -0.000000767 -0.000000316 11 6 -0.000005679 0.000027180 -0.000018451 12 1 0.000006034 -0.000006101 0.000005104 13 1 0.000005205 -0.000005969 0.000000240 14 6 0.000006782 -0.000007091 -0.000006209 15 1 0.000001344 -0.000004015 0.000004907 16 1 -0.000001343 0.000001155 -0.000001985 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030667 RMS 0.000010325 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000032515 RMS 0.000004970 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 --- -0.08743 0.00146 0.00586 0.00660 0.00994 Eigenvalues --- 0.01132 0.01219 0.01697 0.01963 0.02048 Eigenvalues --- 0.02312 0.02463 0.02488 0.02803 0.02904 Eigenvalues --- 0.03424 0.03793 0.04041 0.04062 0.04173 Eigenvalues --- 0.04478 0.05026 0.05609 0.05697 0.08644 Eigenvalues --- 0.10729 0.10907 0.12441 0.22401 0.22425 Eigenvalues --- 0.24373 0.24678 0.26449 0.26859 0.26884 Eigenvalues --- 0.27133 0.27336 0.27743 0.39001 0.54567 Eigenvalues --- 0.54974 0.63941 Eigenvectors required to have negative eigenvalues: R4 R8 R11 R3 D8 1 0.54058 0.54038 0.15193 -0.15133 -0.14981 D4 D47 D45 R14 R12 1 0.14976 -0.13695 0.13691 -0.13129 -0.13125 Angle between quadratic step and forces= 73.67 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00012705 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04620 0.00000 0.00000 -0.00001 -0.00001 2.04619 R2 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 R3 2.61116 0.00000 0.00000 -0.00002 -0.00002 2.61114 R4 3.99573 -0.00001 0.00000 0.00053 0.00053 3.99626 R5 4.29932 0.00000 0.00000 0.00055 0.00055 4.29987 R6 2.04717 0.00001 0.00000 0.00003 0.00003 2.04720 R7 2.04617 0.00000 0.00000 0.00002 0.00002 2.04619 R8 3.99660 -0.00001 0.00000 -0.00034 -0.00034 3.99626 R9 4.29977 0.00000 0.00000 0.00009 0.00009 4.29987 R10 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R11 2.66664 -0.00003 0.00000 -0.00004 -0.00004 2.66661 R12 2.60741 -0.00002 0.00000 -0.00003 -0.00003 2.60738 R13 2.05917 0.00000 0.00000 0.00001 0.00001 2.05918 R14 2.60744 -0.00001 0.00000 -0.00006 -0.00006 2.60738 R15 2.04451 0.00000 0.00000 0.00003 0.00003 2.04454 R16 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R17 2.05140 0.00000 0.00000 0.00001 0.00001 2.05141 R18 2.04454 0.00000 0.00000 -0.00001 -0.00001 2.04454 A1 1.99321 0.00000 0.00000 0.00003 0.00003 1.99325 A2 2.11010 0.00000 0.00000 0.00003 0.00003 2.11013 A3 1.56401 0.00000 0.00000 0.00000 0.00000 1.56401 A4 2.10568 0.00000 0.00000 0.00006 0.00006 2.10574 A5 1.57229 0.00000 0.00000 -0.00020 -0.00020 1.57209 A6 1.91799 0.00000 0.00000 -0.00009 -0.00009 1.91790 A7 1.38555 0.00000 0.00000 -0.00005 -0.00005 1.38550 A8 2.10575 0.00000 0.00000 -0.00001 -0.00001 2.10574 A9 2.11021 0.00000 0.00000 -0.00008 -0.00008 2.11013 A10 1.91783 0.00000 0.00000 0.00007 0.00007 1.91790 A11 1.99328 0.00000 0.00000 -0.00003 -0.00003 1.99325 A12 1.57196 0.00000 0.00000 0.00013 0.00013 1.57209 A13 1.56389 0.00000 0.00000 0.00011 0.00011 1.56401 A14 1.38556 0.00000 0.00000 -0.00006 -0.00006 1.38550 A15 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 A16 2.09685 0.00000 0.00000 0.00001 0.00001 2.09686 A17 2.10685 0.00000 0.00000 -0.00001 -0.00001 2.10684 A18 2.06547 0.00000 0.00000 -0.00002 -0.00002 2.06545 A19 2.10682 0.00000 0.00000 0.00003 0.00003 2.10684 A20 2.09686 0.00000 0.00000 0.00000 0.00000 2.09686 A21 1.74401 0.00000 0.00000 0.00000 0.00000 1.74401 A22 1.78122 0.00000 0.00000 0.00012 0.00012 1.78134 A23 1.52522 0.00000 0.00000 0.00015 0.00015 1.52537 A24 2.11115 0.00000 0.00000 -0.00003 -0.00003 2.11113 A25 2.12520 0.00000 0.00000 0.00000 0.00000 2.12521 A26 1.97870 0.00000 0.00000 -0.00008 -0.00008 1.97862 A27 1.42003 0.00000 0.00000 -0.00009 -0.00009 1.41994 A28 1.74425 0.00000 0.00000 -0.00024 -0.00024 1.74401 A29 1.52541 0.00000 0.00000 -0.00004 -0.00004 1.52537 A30 1.78135 0.00000 0.00000 -0.00001 -0.00001 1.78134 A31 2.12518 0.00000 0.00000 0.00003 0.00003 2.12521 A32 2.11107 0.00000 0.00000 0.00006 0.00006 2.11113 A33 1.97858 0.00000 0.00000 0.00004 0.00004 1.97862 A34 1.41996 0.00000 0.00000 -0.00002 -0.00002 1.41994 D1 -1.96813 0.00000 0.00000 0.00021 0.00021 -1.96792 D2 1.57539 0.00000 0.00000 -0.00012 -0.00012 1.57527 D3 -0.39875 0.00000 0.00000 -0.00001 -0.00001 -0.39876 D4 2.71460 0.00000 0.00000 -0.00031 -0.00031 2.71429 D5 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D6 -1.78032 0.00000 0.00000 -0.00011 -0.00011 -1.78043 D7 0.00065 -0.00001 0.00000 -0.00065 -0.00065 0.00000 D8 -2.71399 0.00000 0.00000 -0.00030 -0.00030 -2.71429 D9 1.78892 0.00000 0.00000 -0.00045 -0.00045 1.78847 D10 -1.78811 0.00000 0.00000 -0.00036 -0.00036 -1.78847 D11 1.78044 0.00000 0.00000 -0.00001 -0.00001 1.78043 D12 0.00016 0.00000 0.00000 -0.00016 -0.00016 0.00000 D13 3.05424 0.00000 0.00000 0.00021 0.00021 3.05445 D14 0.92834 0.00000 0.00000 0.00020 0.00020 0.92854 D15 -1.04988 0.00000 0.00000 0.00017 0.00017 -1.04971 D16 -1.23573 0.00000 0.00000 0.00024 0.00024 -1.23549 D17 2.92155 0.00000 0.00000 0.00024 0.00024 2.92179 D18 0.94333 0.00000 0.00000 0.00021 0.00021 0.94354 D19 0.90862 0.00000 0.00000 0.00020 0.00020 0.90882 D20 -1.21728 0.00000 0.00000 0.00019 0.00019 -1.21709 D21 3.08769 0.00000 0.00000 0.00016 0.00016 3.08785 D22 0.87093 0.00000 0.00000 0.00020 0.00020 0.87113 D23 -1.57510 0.00000 0.00000 -0.00017 -0.00017 -1.57527 D24 1.96777 0.00000 0.00000 0.00015 0.00015 1.96792 D25 0.39880 0.00000 0.00000 -0.00004 -0.00004 0.39876 D26 -0.90889 0.00000 0.00000 0.00007 0.00007 -0.90882 D27 -3.08790 0.00000 0.00000 0.00005 0.00005 -3.08785 D28 1.21699 0.00000 0.00000 0.00010 0.00010 1.21709 D29 1.23537 0.00000 0.00000 0.00012 0.00012 1.23549 D30 -0.94365 0.00000 0.00000 0.00011 0.00011 -0.94354 D31 -2.92194 0.00000 0.00000 0.00015 0.00015 -2.92179 D32 -3.05454 0.00000 0.00000 0.00009 0.00009 -3.05445 D33 1.04963 0.00000 0.00000 0.00008 0.00008 1.04971 D34 -0.92866 0.00000 0.00000 0.00012 0.00012 -0.92854 D35 -0.87133 0.00000 0.00000 0.00020 0.00020 -0.87113 D36 -0.00010 0.00000 0.00000 0.00010 0.00010 0.00000 D37 2.96248 0.00000 0.00000 0.00014 0.00014 2.96261 D38 -2.96268 0.00000 0.00000 0.00007 0.00007 -2.96261 D39 -0.00011 0.00000 0.00000 0.00011 0.00011 0.00000 D40 -1.91879 0.00000 0.00000 0.00008 0.00008 -1.91871 D41 0.01197 0.00000 0.00000 0.00022 0.00022 0.01219 D42 2.73963 0.00000 0.00000 -0.00010 -0.00010 2.73953 D43 1.04058 0.00000 0.00000 0.00011 0.00011 1.04069 D44 2.97135 0.00001 0.00000 0.00025 0.00025 2.97159 D45 -0.58417 0.00000 0.00000 -0.00008 -0.00008 -0.58425 D46 -1.04058 -0.00001 0.00000 -0.00011 -0.00011 -1.04069 D47 0.58455 0.00000 0.00000 -0.00030 -0.00030 0.58425 D48 -2.97165 0.00000 0.00000 0.00005 0.00005 -2.97159 D49 1.91878 0.00000 0.00000 -0.00007 -0.00007 1.91871 D50 -2.73927 0.00000 0.00000 -0.00026 -0.00026 -2.73953 D51 -0.01228 0.00000 0.00000 0.00009 0.00009 -0.01219 D52 0.39570 0.00000 0.00000 -0.00004 -0.00004 0.39566 D53 2.14208 0.00000 0.00000 0.00006 0.00006 2.14214 D54 -1.38470 -0.00001 0.00000 -0.00023 -0.00023 -1.38493 D55 -0.39566 0.00000 0.00000 -0.00001 -0.00001 -0.39566 D56 -2.14244 0.00000 0.00000 0.00030 0.00030 -2.14214 D57 1.38496 0.00000 0.00000 -0.00003 -0.00003 1.38493 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000556 0.001800 YES RMS Displacement 0.000127 0.001200 YES Predicted change in Energy=-1.284447D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0828 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0833 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3818 -DE/DX = 0.0 ! ! R4 R(1,14) 2.1144 -DE/DX = 0.0 ! ! R5 R(2,15) 2.2751 -DE/DX = 0.0 ! ! R6 R(4,5) 1.0833 -DE/DX = 0.0 ! ! R7 R(4,6) 1.0828 -DE/DX = 0.0 ! ! R8 R(4,11) 2.1149 -DE/DX = 0.0 ! ! R9 R(6,13) 2.2753 -DE/DX = 0.0 ! ! R10 R(7,8) 1.0897 -DE/DX = 0.0 ! ! R11 R(7,9) 1.4111 -DE/DX = 0.0 ! ! R12 R(7,11) 1.3798 -DE/DX = 0.0 ! ! R13 R(9,10) 1.0897 -DE/DX = 0.0 ! ! R14 R(9,14) 1.3798 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0819 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0856 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0856 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0819 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.2028 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.8999 -DE/DX = 0.0 ! ! A3 A(2,1,14) 89.6112 -DE/DX = 0.0 ! ! A4 A(3,1,4) 120.6465 -DE/DX = 0.0 ! ! A5 A(3,1,14) 90.0854 -DE/DX = 0.0 ! ! A6 A(4,1,14) 109.8927 -DE/DX = 0.0 ! ! A7 A(1,2,15) 79.3861 -DE/DX = 0.0 ! ! A8 A(1,4,5) 120.6507 -DE/DX = 0.0 ! ! A9 A(1,4,6) 120.9061 -DE/DX = 0.0 ! ! A10 A(1,4,11) 109.8837 -DE/DX = 0.0 ! ! A11 A(5,4,6) 114.2063 -DE/DX = 0.0 ! ! A12 A(5,4,11) 90.0667 -DE/DX = 0.0 ! ! A13 A(6,4,11) 89.6044 -DE/DX = 0.0 ! ! A14 A(4,6,13) 79.3867 -DE/DX = 0.0 ! ! A15 A(8,7,9) 118.3416 -DE/DX = 0.0 ! ! A16 A(8,7,11) 120.1405 -DE/DX = 0.0 ! ! A17 A(9,7,11) 120.7135 -DE/DX = 0.0 ! ! A18 A(7,9,10) 118.3428 -DE/DX = 0.0 ! ! A19 A(7,9,14) 120.7117 -DE/DX = 0.0 ! ! A20 A(10,9,14) 120.1411 -DE/DX = 0.0 ! ! A21 A(4,11,7) 99.9243 -DE/DX = 0.0 ! ! A22 A(4,11,12) 102.0564 -DE/DX = 0.0 ! ! A23 A(4,11,13) 87.3888 -DE/DX = 0.0 ! ! A24 A(7,11,12) 120.9603 -DE/DX = 0.0 ! ! A25 A(7,11,13) 121.7651 -DE/DX = 0.0 ! ! A26 A(12,11,13) 113.371 -DE/DX = 0.0 ! ! A27 A(6,13,11) 81.3618 -DE/DX = 0.0 ! ! A28 A(1,14,9) 99.9384 -DE/DX = 0.0 ! ! A29 A(1,14,15) 87.3996 -DE/DX = 0.0 ! ! A30 A(1,14,16) 102.064 -DE/DX = 0.0 ! ! A31 A(9,14,15) 121.7638 -DE/DX = 0.0 ! ! A32 A(9,14,16) 120.9554 -DE/DX = 0.0 ! ! A33 A(15,14,16) 113.3643 -DE/DX = 0.0 ! ! A34 A(2,15,14) 81.3579 -DE/DX = 0.0 ! ! D1 D(3,1,2,15) -112.7654 -DE/DX = 0.0 ! ! D2 D(4,1,2,15) 90.263 -DE/DX = 0.0 ! ! D3 D(14,1,2,15) -22.8465 -DE/DX = 0.0 ! ! D4 D(2,1,4,5) 155.5348 -DE/DX = 0.0 ! ! D5 D(2,1,4,6) -0.0024 -DE/DX = 0.0 ! ! D6 D(2,1,4,11) -102.0048 -DE/DX = 0.0 ! ! D7 D(3,1,4,5) 0.037 -DE/DX = 0.0 ! ! D8 D(3,1,4,6) -155.5002 -DE/DX = 0.0 ! ! D9 D(3,1,4,11) 102.4974 -DE/DX = 0.0 ! ! D10 D(14,1,4,5) -102.451 -DE/DX = 0.0 ! ! D11 D(14,1,4,6) 102.0117 -DE/DX = 0.0 ! ! D12 D(14,1,4,11) 0.0093 -DE/DX = 0.0 ! ! D13 D(2,1,14,9) 174.9949 -DE/DX = 0.0 ! ! D14 D(2,1,14,15) 53.1898 -DE/DX = 0.0 ! ! D15 D(2,1,14,16) -60.1538 -DE/DX = 0.0 ! ! D16 D(3,1,14,9) -70.8023 -DE/DX = 0.0 ! ! D17 D(3,1,14,15) 167.3925 -DE/DX = 0.0 ! ! D18 D(3,1,14,16) 54.049 -DE/DX = 0.0 ! ! D19 D(4,1,14,9) 52.0601 -DE/DX = 0.0 ! ! D20 D(4,1,14,15) -69.745 -DE/DX = 0.0 ! ! D21 D(4,1,14,16) 176.9115 -DE/DX = 0.0 ! ! D22 D(1,2,15,14) 49.9008 -DE/DX = 0.0 ! ! D23 D(1,4,6,13) -90.2463 -DE/DX = 0.0 ! ! D24 D(5,4,6,13) 112.7449 -DE/DX = 0.0 ! ! D25 D(11,4,6,13) 22.8496 -DE/DX = 0.0 ! ! D26 D(1,4,11,7) -52.0754 -DE/DX = 0.0 ! ! D27 D(1,4,11,12) -176.9239 -DE/DX = 0.0 ! ! D28 D(1,4,11,13) 69.7283 -DE/DX = 0.0 ! ! D29 D(5,4,11,7) 70.7815 -DE/DX = 0.0 ! ! D30 D(5,4,11,12) -54.067 -DE/DX = 0.0 ! ! D31 D(5,4,11,13) -167.4147 -DE/DX = 0.0 ! ! D32 D(6,4,11,7) -175.012 -DE/DX = 0.0 ! ! D33 D(6,4,11,12) 60.1395 -DE/DX = 0.0 ! ! D34 D(6,4,11,13) -53.2083 -DE/DX = 0.0 ! ! D35 D(4,6,13,11) -49.9234 -DE/DX = 0.0 ! ! D36 D(8,7,9,10) -0.0055 -DE/DX = 0.0 ! ! D37 D(8,7,9,14) 169.7374 -DE/DX = 0.0 ! ! D38 D(11,7,9,10) -169.7493 -DE/DX = 0.0 ! ! D39 D(11,7,9,14) -0.0064 -DE/DX = 0.0 ! ! D40 D(8,7,11,4) -109.9388 -DE/DX = 0.0 ! ! D41 D(8,7,11,12) 0.6858 -DE/DX = 0.0 ! ! D42 D(8,7,11,13) 156.9694 -DE/DX = 0.0 ! ! D43 D(9,7,11,4) 59.6211 -DE/DX = 0.0 ! ! D44 D(9,7,11,12) 170.2457 -DE/DX = 0.0 ! ! D45 D(9,7,11,13) -33.4707 -DE/DX = 0.0 ! ! D46 D(7,9,14,1) -59.6209 -DE/DX = 0.0 ! ! D47 D(7,9,14,15) 33.4925 -DE/DX = 0.0 ! ! D48 D(7,9,14,16) -170.2628 -DE/DX = 0.0 ! ! D49 D(10,9,14,1) 109.9381 -DE/DX = 0.0 ! ! D50 D(10,9,14,15) -156.9484 -DE/DX = 0.0 ! ! D51 D(10,9,14,16) -0.7038 -DE/DX = 0.0 ! ! D52 D(4,11,13,6) 22.6721 -DE/DX = 0.0 ! ! D53 D(7,11,13,6) 122.7323 -DE/DX = 0.0 ! ! D54 D(12,11,13,6) -79.3373 -DE/DX = 0.0 ! ! D55 D(1,14,15,2) -22.6694 -DE/DX = 0.0 ! ! D56 D(9,14,15,2) -122.7529 -DE/DX = 0.0 ! ! D57 D(16,14,15,2) 79.3526 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-265|Freq|RPM6|ZDO|C6H10|QL2415|14-Nov-2017| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Titl e Card Required||0,1|C,-2.4903683323,0.7098028577,0.0072653103|H,-2.91 45024828,1.3486696055,0.7717425417|H,-2.2452194145,1.2230699625,-0.914 7220019|C,-2.7164680075,-0.653311668,0.0159015268|H,-2.6514711393,-1.2 297246421,-0.8990291316|H,-3.3225232001,-1.1116642233,0.787290682|C,-0 .0388964519,-1.112565089,-0.0310338371|H,0.4495844981,-1.7228359878,-0 .79020031|C,0.1918760309,0.2795337048,-0.0400702196|H,0.8496179685,0.6 899105696,-0.8057944613|C,-1.0174500612,-1.6594759588,0.7734064061|H,- 1.305562984,-2.6973676574,0.6719577355|H,-1.2616441948,-1.2376141837,1 .7433748775|C,-0.5563007237,1.1230437924,0.7552712748|H,-0.9213188764, 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Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 14 13:27:18 2017.