Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9896. 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-Mar-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\ns2214\Desktop\TS_COMP\Ex1\TS_optfreq.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine pop=full gfpr int ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.49624 -0.68136 0.25376 C -0.42581 -1.42558 -0.51558 C -1.25486 -0.71752 0.29292 C -1.25171 0.722 0.2934 C -0.42067 1.42743 -0.51522 C 1.49998 0.67557 0.25254 H -0.03373 -1.03304 -1.44807 H -0.31546 -2.49788 -0.42325 H 1.27707 -1.25184 1.14791 H 1.9541 -1.25894 -0.53905 H -1.82212 1.21738 1.0793 H -0.03074 1.03455 -1.44829 H -0.30543 2.49916 -0.42119 H 1.96034 1.24908 -0.5419 H 1.28478 1.2492 1.14551 H -1.82785 -1.21089 1.07806 Add virtual bond connecting atoms C1 and C2 Dist= 4.16D+00. Add virtual bond connecting atoms C1 and H7 Dist= 4.38D+00. Add virtual bond connecting atoms C6 and C5 Dist= 4.16D+00. Add virtual bond connecting atoms C6 and H12 Dist= 4.38D+00. Add virtual bond connecting atoms H10 and H7 Dist= 4.15D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.2 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3569 calculate D2E/DX2 analytically ! ! R3 R(1,7) 2.3153 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.083 calculate D2E/DX2 analytically ! ! R5 R(1,10) 1.0825 calculate D2E/DX2 analytically ! ! R6 R(2,3) 1.3573 calculate D2E/DX2 analytically ! ! R7 R(2,7) 1.0851 calculate D2E/DX2 analytically ! ! R8 R(2,8) 1.0819 calculate D2E/DX2 analytically ! ! R9 R(3,4) 1.4395 calculate D2E/DX2 analytically ! ! R10 R(3,16) 1.09 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.3572 calculate D2E/DX2 analytically ! ! R12 R(4,11) 1.0901 calculate D2E/DX2 analytically ! ! R13 R(5,6) 2.2008 calculate D2E/DX2 analytically ! ! R14 R(5,12) 1.0849 calculate D2E/DX2 analytically ! ! R15 R(5,13) 1.082 calculate D2E/DX2 analytically ! ! R16 R(6,12) 2.3162 calculate D2E/DX2 analytically ! ! R17 R(6,14) 1.0826 calculate D2E/DX2 analytically ! ! R18 R(6,15) 1.0829 calculate D2E/DX2 analytically ! ! R19 R(7,10) 2.1975 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 109.8993 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 86.2003 calculate D2E/DX2 analytically ! ! A3 A(2,1,10) 86.1538 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 98.8037 calculate D2E/DX2 analytically ! ! A5 A(6,1,9) 121.8725 calculate D2E/DX2 analytically ! ! A6 A(6,1,10) 122.1232 calculate D2E/DX2 analytically ! ! A7 A(7,1,9) 113.1481 calculate D2E/DX2 analytically ! ! A8 A(9,1,10) 114.1548 calculate D2E/DX2 analytically ! ! A9 A(1,2,3) 98.5609 calculate D2E/DX2 analytically ! ! A10 A(1,2,8) 102.4933 calculate D2E/DX2 analytically ! ! A11 A(3,2,7) 122.9493 calculate D2E/DX2 analytically ! ! A12 A(3,2,8) 121.9032 calculate D2E/DX2 analytically ! ! A13 A(7,2,8) 113.268 calculate D2E/DX2 analytically ! ! A14 A(2,3,4) 121.3667 calculate D2E/DX2 analytically ! ! A15 A(2,3,16) 120.9313 calculate D2E/DX2 analytically ! ! A16 A(4,3,16) 116.9701 calculate D2E/DX2 analytically ! ! A17 A(3,4,5) 121.392 calculate D2E/DX2 analytically ! ! A18 A(3,4,11) 116.9696 calculate D2E/DX2 analytically ! ! A19 A(5,4,11) 120.9105 calculate D2E/DX2 analytically ! ! A20 A(4,5,6) 98.5661 calculate D2E/DX2 analytically ! ! A21 A(4,5,12) 122.9731 calculate D2E/DX2 analytically ! ! A22 A(4,5,13) 121.8875 calculate D2E/DX2 analytically ! ! A23 A(6,5,13) 102.4226 calculate D2E/DX2 analytically ! ! A24 A(12,5,13) 113.2758 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 109.8485 calculate D2E/DX2 analytically ! ! A26 A(1,6,12) 98.8487 calculate D2E/DX2 analytically ! ! A27 A(1,6,14) 122.1127 calculate D2E/DX2 analytically ! ! A28 A(1,6,15) 121.8979 calculate D2E/DX2 analytically ! ! A29 A(5,6,14) 86.2235 calculate D2E/DX2 analytically ! ! A30 A(5,6,15) 86.1742 calculate D2E/DX2 analytically ! ! A31 A(12,6,14) 70.1268 calculate D2E/DX2 analytically ! ! A32 A(12,6,15) 113.0841 calculate D2E/DX2 analytically ! ! A33 A(14,6,15) 114.1422 calculate D2E/DX2 analytically ! ! A34 A(2,7,10) 86.2259 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -52.1837 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -177.6874 calculate D2E/DX2 analytically ! ! D3 D(9,1,2,3) 70.4153 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,8) -55.0884 calculate D2E/DX2 analytically ! ! D5 D(10,1,2,3) -175.0341 calculate D2E/DX2 analytically ! ! D6 D(10,1,2,8) 59.4621 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.1032 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,12) -26.1365 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,14) -98.1692 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,15) 98.2156 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,5) 26.3175 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,12) 0.0779 calculate D2E/DX2 analytically ! ! D13 D(7,1,6,14) -71.9549 calculate D2E/DX2 analytically ! ! D14 D(7,1,6,15) 124.4299 calculate D2E/DX2 analytically ! ! D15 D(9,1,6,5) -98.0652 calculate D2E/DX2 analytically ! ! D16 D(9,1,6,12) -124.3049 calculate D2E/DX2 analytically ! ! D17 D(9,1,6,14) 163.6624 calculate D2E/DX2 analytically ! ! D18 D(9,1,6,15) 0.0472 calculate D2E/DX2 analytically ! ! D19 D(10,1,6,5) 98.3271 calculate D2E/DX2 analytically ! ! D20 D(10,1,6,12) 72.0874 calculate D2E/DX2 analytically ! ! D21 D(10,1,6,14) 0.0547 calculate D2E/DX2 analytically ! ! D22 D(10,1,6,15) -163.5605 calculate D2E/DX2 analytically ! ! D23 D(1,2,3,4) 60.3427 calculate D2E/DX2 analytically ! ! D24 D(1,2,3,16) -109.5588 calculate D2E/DX2 analytically ! ! D25 D(7,2,3,4) -25.7479 calculate D2E/DX2 analytically ! ! D26 D(7,2,3,16) 164.3506 calculate D2E/DX2 analytically ! ! D27 D(8,2,3,4) 170.9158 calculate D2E/DX2 analytically ! ! D28 D(8,2,3,16) 1.0143 calculate D2E/DX2 analytically ! ! D29 D(3,2,7,10) 118.1896 calculate D2E/DX2 analytically ! ! D30 D(8,2,7,10) -77.1767 calculate D2E/DX2 analytically ! ! D31 D(10,2,7,1) -23.0781 calculate D2E/DX2 analytically ! ! D32 D(2,3,4,5) 0.0588 calculate D2E/DX2 analytically ! ! D33 D(2,3,4,11) -170.2494 calculate D2E/DX2 analytically ! ! D34 D(16,3,4,5) 170.3432 calculate D2E/DX2 analytically ! ! D35 D(16,3,4,11) 0.035 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,6) -60.3805 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,12) 25.7296 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,13) -170.8634 calculate D2E/DX2 analytically ! ! D39 D(11,4,5,6) 109.5479 calculate D2E/DX2 analytically ! ! D40 D(11,4,5,12) -164.342 calculate D2E/DX2 analytically ! ! D41 D(11,4,5,13) -0.935 calculate D2E/DX2 analytically ! ! D42 D(4,5,6,1) 52.0065 calculate D2E/DX2 analytically ! ! D43 D(4,5,6,14) 174.8647 calculate D2E/DX2 analytically ! ! D44 D(4,5,6,15) -70.602 calculate D2E/DX2 analytically ! ! D45 D(13,5,6,1) 177.4711 calculate D2E/DX2 analytically ! ! D46 D(13,5,6,14) -59.6707 calculate D2E/DX2 analytically ! ! D47 D(13,5,6,15) 54.8626 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 1.496238 -0.681364 0.253759 2 6 0 -0.425810 -1.425575 -0.515579 3 6 0 -1.254856 -0.717523 0.292923 4 6 0 -1.251707 0.721997 0.293403 5 6 0 -0.420668 1.427429 -0.515217 6 6 0 1.499975 0.675572 0.252539 7 1 0 -0.033728 -1.033039 -1.448073 8 1 0 -0.315463 -2.497878 -0.423254 9 1 0 1.277071 -1.251839 1.147912 10 1 0 1.954100 -1.258944 -0.539047 11 1 0 -1.822117 1.217381 1.079298 12 1 0 -0.030740 1.034549 -1.448289 13 1 0 -0.305430 2.499161 -0.421186 14 1 0 1.960342 1.249076 -0.541900 15 1 0 1.284775 1.249204 1.145511 16 1 0 -1.827849 -1.210889 1.078057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.200000 0.000000 3 C 2.751610 1.357325 0.000000 4 C 3.085805 2.438980 1.439524 0.000000 5 C 2.951756 2.853009 2.439217 1.357250 0.000000 6 C 1.356942 2.951859 3.087303 2.752377 2.200820 7 H 2.315319 1.085061 2.149830 2.756150 2.659670 8 H 2.653362 1.081912 2.136594 3.428957 3.927793 9 H 1.083045 2.386879 2.725281 3.319779 3.581451 10 H 1.082487 2.385852 3.358974 3.859313 3.585623 11 H 3.911295 3.387997 2.164261 1.090139 2.133227 12 H 2.858844 2.660496 2.756816 2.149870 1.084906 13 H 3.717163 3.927716 3.429055 2.136443 1.082003 14 H 2.138940 3.584435 3.860303 3.360476 2.387830 15 H 2.137061 3.583262 3.323349 2.727229 2.387115 16 H 3.465461 2.133420 1.090030 2.164179 3.388127 6 7 8 9 10 6 C 0.000000 7 H 2.857215 0.000000 8 H 3.717969 1.809802 0.000000 9 H 2.136888 2.916369 2.560730 0.000000 10 H 2.138969 2.197458 2.588297 1.817759 0.000000 11 H 3.466033 3.827575 4.281450 3.963171 4.796982 12 H 2.316197 2.067590 3.689147 3.698405 3.166452 13 H 2.653087 3.688463 4.997049 4.363070 4.386653 14 H 1.082579 3.163149 4.385548 3.094657 2.508029 15 H 1.082942 3.697805 4.366052 2.501056 3.094598 16 H 3.913391 3.103520 2.489495 3.105976 4.113450 11 12 13 14 15 11 H 0.000000 12 H 3.103410 0.000000 13 H 2.488926 1.809830 0.000000 14 H 4.115372 2.198174 2.590561 0.000000 15 H 3.107760 2.916240 2.558453 1.817621 0.000000 16 H 2.428277 3.828057 4.281350 4.798550 3.968001 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 -1.496238 -0.681365 -0.253759 2 6 0 0.425810 -1.425575 0.515579 3 6 0 1.254856 -0.717522 -0.292923 4 6 0 1.251707 0.721998 -0.293403 5 6 0 0.420667 1.427429 0.515217 6 6 0 -1.499975 0.675571 -0.252539 7 1 0 0.033728 -1.033039 1.448073 8 1 0 0.315464 -2.497878 0.423254 9 1 0 -1.277071 -1.251840 -1.147912 10 1 0 -1.954100 -1.258945 0.539047 11 1 0 1.822116 1.217382 -1.079298 12 1 0 0.030739 1.034549 1.448289 13 1 0 0.305429 2.499161 0.421186 14 1 0 -1.960343 1.249075 0.541900 15 1 0 -1.284776 1.249203 -1.145511 16 1 0 1.827849 -1.210888 -1.078057 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3412134 3.7746064 2.4045787 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 143.6568465335 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.108652219546 A.U. after 15 cycles NFock= 14 Conv=0.47D-08 -V/T= 1.0052 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=1.60D-02 Max=1.17D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.54D-03 Max=3.05D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.45D-04 Max=4.49D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=7.69D-05 Max=6.13D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.29D-05 Max=1.25D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.42D-06 Max=2.13D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=4.82D-07 Max=3.64D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 43 RMS=7.56D-08 Max=8.61D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 4 RMS=1.56D-08 Max=1.31D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.22D-09 Max=9.68D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.05885 -0.95763 -0.93321 -0.80522 -0.75251 Alpha occ. eigenvalues -- -0.66020 -0.62070 -0.58877 -0.53650 -0.51504 Alpha occ. eigenvalues -- -0.50737 -0.46089 -0.45557 -0.43930 -0.42893 Alpha occ. eigenvalues -- -0.33495 -0.33321 Alpha virt. eigenvalues -- 0.01649 0.03778 0.09274 0.17699 0.19506 Alpha virt. eigenvalues -- 0.20991 0.21519 0.21692 0.21982 0.22191 Alpha virt. eigenvalues -- 0.22880 0.23614 0.23706 0.23880 0.24629 Alpha virt. eigenvalues -- 0.24634 0.24904 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.287344 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.281978 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.142184 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142240 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.281952 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.287632 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.847268 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862001 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.854545 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.861549 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.862939 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847310 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 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 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.861993 0.000000 0.000000 0.000000 14 H 0.000000 0.861582 0.000000 0.000000 15 H 0.000000 0.000000 0.854541 0.000000 16 H 0.000000 0.000000 0.000000 0.862942 Mulliken charges: 1 1 C -0.287344 2 C -0.281978 3 C -0.142184 4 C -0.142240 5 C -0.281952 6 C -0.287632 7 H 0.152732 8 H 0.137999 9 H 0.145455 10 H 0.138451 11 H 0.137061 12 H 0.152690 13 H 0.138007 14 H 0.138418 15 H 0.145459 16 H 0.137058 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.003438 2 C 0.008754 3 C -0.005126 4 C -0.005179 5 C 0.008744 6 C -0.003755 APT charges: 1 1 C -0.287344 2 C -0.281978 3 C -0.142184 4 C -0.142240 5 C -0.281952 6 C -0.287632 7 H 0.152732 8 H 0.137999 9 H 0.145455 10 H 0.138451 11 H 0.137061 12 H 0.152690 13 H 0.138007 14 H 0.138418 15 H 0.145459 16 H 0.137058 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.003438 2 C 0.008754 3 C -0.005126 4 C -0.005179 5 C 0.008744 6 C -0.003755 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3245 Y= -0.0010 Z= 0.1336 Tot= 0.3509 N-N= 1.436568465335D+02 E-N=-2.452937666617D+02 KE=-2.102492513382D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 40.085 -0.054 56.984 -12.444 -0.014 25.938 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 0.017620233 0.006865234 0.007081544 2 6 -0.017625878 -0.006828983 -0.007096645 3 6 0.000049017 0.000101832 -0.000029865 4 6 -0.000062792 -0.000071832 0.000018130 5 6 -0.017472755 0.006988977 -0.006985927 6 6 0.017568268 -0.006934350 0.006949930 7 1 -0.000015176 -0.000017691 -0.000001005 8 1 -0.000015557 -0.000004345 0.000015535 9 1 0.000024272 0.000022571 0.000007726 10 1 0.000020204 0.000024777 -0.000004827 11 1 0.000001221 -0.000015216 0.000017399 12 1 0.000012104 -0.000019789 -0.000032251 13 1 -0.000044863 -0.000020983 -0.000029881 14 1 -0.000013690 -0.000043015 0.000026599 15 1 -0.000027027 -0.000024811 0.000030093 16 1 -0.000017581 -0.000022376 0.000033446 ------------------------------------------------------------------- Cartesian Forces: Max 0.017625878 RMS 0.005815634 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016417417 RMS 0.002506794 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 --- -0.01838 0.00178 0.00617 0.00859 0.01027 Eigenvalues --- 0.01185 0.01377 0.01510 0.01623 0.01916 Eigenvalues --- 0.02111 0.02350 0.02541 0.02661 0.03206 Eigenvalues --- 0.03414 0.04076 0.04455 0.05074 0.05514 Eigenvalues --- 0.05993 0.06009 0.07014 0.08186 0.09310 Eigenvalues --- 0.10755 0.10973 0.12160 0.21792 0.22658 Eigenvalues --- 0.24385 0.26076 0.26429 0.27103 0.27201 Eigenvalues --- 0.27321 0.27690 0.27895 0.40357 0.60266 Eigenvalues --- 0.61740 0.69354 Eigenvectors required to have negative eigenvalues: R13 R1 D37 D25 D40 1 -0.52746 -0.49372 0.24581 -0.21739 0.19425 D22 D17 D26 A34 D29 1 0.18077 -0.17583 -0.16991 -0.15720 0.13522 RFO step: Lambda0=1.334188933D-02 Lambda=-3.69117054D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.645 Iteration 1 RMS(Cart)= 0.02568759 RMS(Int)= 0.00145927 Iteration 2 RMS(Cart)= 0.00115043 RMS(Int)= 0.00083552 Iteration 3 RMS(Cart)= 0.00000172 RMS(Int)= 0.00083552 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00083552 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.15740 0.01478 0.00000 -0.15580 -0.15612 4.00128 R2 2.56425 -0.00117 0.00000 0.02814 0.02800 2.59225 R3 4.37532 0.00364 0.00000 -0.00888 -0.00891 4.36641 R4 2.04666 -0.00001 0.00000 0.00113 0.00113 2.04779 R5 2.04560 -0.00106 0.00000 0.00011 0.00029 2.04589 R6 2.56497 0.00070 0.00000 0.02443 0.02448 2.58945 R7 2.05047 -0.00006 0.00000 -0.00010 0.00049 2.05096 R8 2.04452 0.00000 0.00000 0.00126 0.00126 2.04578 R9 2.72031 0.00103 0.00000 -0.03312 -0.03298 2.68732 R10 2.05986 0.00004 0.00000 -0.00090 -0.00090 2.05896 R11 2.56483 0.00050 0.00000 0.02421 0.02431 2.58914 R12 2.06006 0.00000 0.00000 -0.00104 -0.00104 2.05902 R13 4.15895 0.01642 0.00000 -0.15300 -0.15287 4.00607 R14 2.05018 -0.00074 0.00000 0.00003 0.00052 2.05070 R15 2.04469 -0.00003 0.00000 0.00116 0.00116 2.04585 R16 4.37698 0.00342 0.00000 -0.00272 -0.00301 4.37397 R17 2.04578 -0.00005 0.00000 0.00059 0.00059 2.04637 R18 2.04646 0.00002 0.00000 0.00105 0.00105 2.04752 R19 4.15259 0.00189 0.00000 0.07563 0.07545 4.22804 A1 1.91810 -0.00048 0.00000 0.00244 0.00212 1.92022 A2 1.50448 0.00073 0.00000 0.06094 0.06192 1.56640 A3 1.50367 -0.00097 0.00000 0.04628 0.04675 1.55041 A4 1.72445 0.00041 0.00000 -0.00022 0.00068 1.72513 A5 2.12708 -0.00074 0.00000 -0.01718 -0.01920 2.10788 A6 2.13145 0.00118 0.00000 -0.01228 -0.01358 2.11787 A7 1.97481 -0.00012 0.00000 0.06563 0.06545 2.04025 A8 1.99238 -0.00027 0.00000 0.00053 -0.00289 1.98948 A9 1.72021 0.00310 0.00000 0.03259 0.03299 1.75320 A10 1.78885 0.00000 0.00000 -0.01094 -0.01130 1.77755 A11 2.14587 0.00043 0.00000 -0.01060 -0.01308 2.13279 A12 2.12761 -0.00024 0.00000 -0.01391 -0.01438 2.11323 A13 1.97690 0.00019 0.00000 0.00048 -0.00121 1.97569 A14 2.11825 0.00026 0.00000 -0.01252 -0.01308 2.10517 A15 2.11065 -0.00014 0.00000 -0.00804 -0.00787 2.10278 A16 2.04151 -0.00003 0.00000 0.01704 0.01719 2.05870 A17 2.11869 -0.00006 0.00000 -0.01295 -0.01347 2.10522 A18 2.04150 0.00010 0.00000 0.01712 0.01725 2.05876 A19 2.11029 0.00003 0.00000 -0.00774 -0.00760 2.10268 A20 1.72030 0.00322 0.00000 0.03091 0.03116 1.75146 A21 2.14629 0.00088 0.00000 -0.00956 -0.01163 2.13466 A22 2.12734 -0.00003 0.00000 -0.01234 -0.01279 2.11455 A23 1.78761 -0.00032 0.00000 -0.01314 -0.01322 1.77439 A24 1.97704 -0.00022 0.00000 -0.00150 -0.00338 1.97366 A25 1.91722 -0.00139 0.00000 0.00096 0.00068 1.91790 A26 1.72523 -0.00007 0.00000 -0.00341 -0.00227 1.72296 A27 2.13127 0.00075 0.00000 -0.01329 -0.01480 2.11647 A28 2.12752 -0.00069 0.00000 -0.01733 -0.01946 2.10806 A29 1.50488 0.00024 0.00000 0.04809 0.04859 1.55348 A30 1.50402 0.00099 0.00000 0.06421 0.06524 1.56926 A31 1.22394 0.00035 0.00000 0.04492 0.04479 1.26873 A32 1.97369 -0.00013 0.00000 0.06878 0.06855 2.04224 A33 1.99216 0.00001 0.00000 0.00081 -0.00274 1.98942 A34 1.50493 0.00492 0.00000 -0.06322 -0.06252 1.44241 D1 -0.91078 0.00138 0.00000 0.00751 0.00728 -0.90350 D2 -3.10123 0.00047 0.00000 0.01392 0.01428 -3.08695 D3 1.22898 0.00080 0.00000 0.01301 0.01225 1.24123 D4 -0.96147 -0.00011 0.00000 0.01942 0.01925 -0.94222 D5 -3.05492 0.00056 0.00000 0.00239 0.00264 -3.05228 D6 1.03781 -0.00036 0.00000 0.00881 0.00964 1.04745 D7 0.00180 0.00021 0.00000 -0.00342 -0.00346 -0.00166 D8 -0.45617 0.00085 0.00000 -0.00737 -0.00689 -0.46305 D9 -1.71338 0.00051 0.00000 -0.05888 -0.05849 -1.77187 D10 1.71419 0.00020 0.00000 0.07041 0.07021 1.78440 D11 0.45933 -0.00031 0.00000 0.00221 0.00166 0.46098 D12 0.00136 0.00033 0.00000 -0.00174 -0.00177 -0.00041 D13 -1.25585 -0.00001 0.00000 -0.05325 -0.05338 -1.30923 D14 2.17171 -0.00032 0.00000 0.07604 0.07532 2.24704 D15 -1.71156 -0.00006 0.00000 -0.07419 -0.07403 -1.78559 D16 -2.16953 0.00059 0.00000 -0.07814 -0.07746 -2.24699 D17 2.85645 0.00025 0.00000 -0.12965 -0.12907 2.72738 D18 0.00082 -0.00007 0.00000 -0.00036 -0.00036 0.00046 D19 1.71613 -0.00081 0.00000 0.05124 0.05084 1.76697 D20 1.25816 -0.00017 0.00000 0.04729 0.04741 1.30557 D21 0.00095 -0.00050 0.00000 -0.00422 -0.00420 -0.00324 D22 -2.85467 -0.00082 0.00000 0.12507 0.12450 -2.73017 D23 1.05318 -0.00122 0.00000 -0.02171 -0.02113 1.03205 D24 -1.91216 -0.00183 0.00000 0.00070 0.00100 -1.91116 D25 -0.44939 0.00260 0.00000 -0.12149 -0.12124 -0.57063 D26 2.86846 0.00199 0.00000 -0.09909 -0.09912 2.76934 D27 2.98304 0.00092 0.00000 -0.01728 -0.01738 2.96567 D28 0.01770 0.00032 0.00000 0.00513 0.00475 0.02245 D29 2.06280 -0.00014 0.00000 0.07936 0.07886 2.14166 D30 -1.34699 0.00133 0.00000 -0.01876 -0.01940 -1.36639 D31 -0.40279 0.00069 0.00000 0.00316 0.00339 -0.39940 D32 0.00103 -0.00007 0.00000 0.00124 0.00121 0.00224 D33 -2.97141 -0.00057 0.00000 0.02542 0.02544 -2.94597 D34 2.97305 0.00050 0.00000 -0.02261 -0.02270 2.95035 D35 0.00061 0.00000 0.00000 0.00157 0.00153 0.00214 D36 -1.05384 0.00145 0.00000 0.01939 0.01890 -1.03493 D37 0.44907 -0.00314 0.00000 0.12052 0.12015 0.56921 D38 -2.98213 -0.00045 0.00000 0.01830 0.01819 -2.96394 D39 1.91197 0.00197 0.00000 -0.00339 -0.00357 1.90840 D40 -2.86831 -0.00262 0.00000 0.09774 0.09767 -2.77064 D41 -0.01632 0.00007 0.00000 -0.00448 -0.00429 -0.02061 D42 0.90768 -0.00159 0.00000 -0.00100 -0.00084 0.90684 D43 3.05196 -0.00091 0.00000 0.00349 0.00293 3.05489 D44 -1.23224 -0.00102 0.00000 -0.00730 -0.00654 -1.23878 D45 3.09746 -0.00052 0.00000 -0.00714 -0.00757 3.08989 D46 -1.04145 0.00016 0.00000 -0.00265 -0.00379 -1.04524 D47 0.95753 0.00005 0.00000 -0.01344 -0.01326 0.94427 Item Value Threshold Converged? Maximum Force 0.016417 0.000450 NO RMS Force 0.002507 0.000300 NO Maximum Displacement 0.077737 0.001800 NO RMS Displacement 0.025860 0.001200 NO Predicted change in Energy= 5.307127D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.455692 -0.688316 0.236063 2 6 0 -0.394155 -1.408310 -0.500815 3 6 0 -1.266468 -0.708582 0.291089 4 6 0 -1.263531 0.713485 0.291010 5 6 0 -0.390247 1.409503 -0.502805 6 6 0 1.458838 0.683437 0.237319 7 1 0 -0.066105 -1.038454 -1.467000 8 1 0 -0.275517 -2.478781 -0.391275 9 1 0 1.300628 -1.243227 1.153840 10 1 0 1.958725 -1.251939 -0.539436 11 1 0 -1.836342 1.225541 1.063596 12 1 0 -0.063777 1.039337 -1.469249 13 1 0 -0.264856 2.479277 -0.393597 14 1 0 1.967510 1.244995 -0.536347 15 1 0 1.306776 1.237462 1.155961 16 1 0 -1.843039 -1.218108 1.062504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.117384 0.000000 3 C 2.722792 1.370278 0.000000 4 C 3.059778 2.425864 1.422070 0.000000 5 C 2.890374 2.817816 2.425761 1.370112 0.000000 6 C 1.371757 2.890299 3.060703 2.723064 2.119922 7 H 2.310603 1.085321 2.154197 2.755670 2.650893 8 H 2.568346 1.082581 2.140376 3.410608 3.891575 9 H 1.083644 2.374326 2.760465 3.338878 3.555349 10 H 1.082640 2.358386 3.374445 3.864642 3.549969 11 H 3.896813 3.385920 2.159249 1.089588 2.139777 12 H 2.863854 2.652921 2.756897 2.155018 1.085183 13 H 3.659290 3.891214 3.410934 2.141042 1.082619 14 H 2.143890 3.552288 3.867781 3.377373 2.363727 15 H 2.139395 3.555022 3.340161 2.762095 2.379282 16 H 3.441702 2.139956 1.089556 2.159186 3.386021 6 7 8 9 10 6 C 0.000000 7 H 2.862702 0.000000 8 H 3.660975 1.809856 0.000000 9 H 2.139410 2.962886 2.529468 0.000000 10 H 2.144508 2.237384 2.553219 1.816686 0.000000 11 H 3.440178 3.829272 4.274906 3.992936 4.807302 12 H 2.314605 2.077793 3.685650 3.735277 3.194528 13 H 2.567921 3.683222 4.958070 4.324620 4.345981 14 H 1.082891 3.196224 4.349566 3.081024 2.496951 15 H 1.083499 3.734236 4.325281 2.480698 3.081643 16 H 3.898615 3.096475 2.481914 3.145094 4.125623 11 12 13 14 15 11 H 0.000000 12 H 3.097090 0.000000 13 H 2.482909 1.808559 0.000000 14 H 4.126680 2.244712 2.554856 0.000000 15 H 3.144497 2.968062 2.532441 1.816736 0.000000 16 H 2.443658 3.830353 4.275692 4.810768 3.994984 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 -1.458213 -0.687528 -0.252435 2 6 0 0.383268 -1.408505 0.504171 3 6 0 1.264364 -0.709525 -0.278619 4 6 0 1.262327 0.712543 -0.278916 5 6 0 0.381125 1.409311 0.505435 6 6 0 -1.460476 0.684227 -0.254057 7 1 0 0.045238 -1.038201 1.466737 8 1 0 0.265119 -2.478928 0.393641 9 1 0 -1.293788 -1.242765 -1.168383 10 1 0 -1.969788 -1.250639 0.517829 11 1 0 1.843614 1.224045 -1.045515 12 1 0 0.044202 1.039592 1.468457 13 1 0 0.257576 2.479136 0.394646 14 1 0 -1.976959 1.246299 0.514041 15 1 0 -1.298341 1.237927 -1.171171 16 1 0 1.848751 -1.219607 -1.043759 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4146400 3.8643941 2.4525949 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 144.1414702291 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: "\\icnas4.cc.ic.ac.uk\ns2214\Desktop\TS_COMP\Ex1\TS_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.000034 0.005422 0.000378 Ang= 0.62 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.113028682919 A.U. after 15 cycles NFock= 14 Conv=0.22D-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 0.005219447 -0.003509586 0.002626140 2 6 -0.002395686 -0.005056725 -0.004670315 3 6 -0.002049665 0.006158229 0.003237012 4 6 -0.002081022 -0.006121427 0.003143969 5 6 -0.001868141 0.005271515 -0.004510691 6 6 0.005479494 0.003347742 0.002371665 7 1 -0.000279970 0.000134614 -0.000575388 8 1 -0.000095130 -0.000191457 -0.000172508 9 1 -0.000376972 -0.000326934 0.000099449 10 1 0.000279803 -0.000080783 -0.000337541 11 1 -0.000382277 -0.000106844 -0.000177733 12 1 -0.000269827 -0.000310507 -0.000505918 13 1 -0.000257922 0.000192775 -0.000114162 14 1 -0.000044405 0.000135495 -0.000316880 15 1 -0.000526158 0.000366902 0.000049192 16 1 -0.000351568 0.000096989 -0.000146292 ------------------------------------------------------------------- Cartesian Forces: Max 0.006158229 RMS 0.002519636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005538904 RMS 0.001178943 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 --- -0.04067 0.00178 0.00629 0.00859 0.01029 Eigenvalues --- 0.01207 0.01387 0.01512 0.01623 0.01915 Eigenvalues --- 0.02110 0.02344 0.02622 0.02685 0.03204 Eigenvalues --- 0.03413 0.04076 0.04599 0.05073 0.05510 Eigenvalues --- 0.05988 0.06097 0.07005 0.08156 0.09346 Eigenvalues --- 0.10750 0.10968 0.12155 0.21765 0.22638 Eigenvalues --- 0.24370 0.26075 0.26426 0.27099 0.27198 Eigenvalues --- 0.27317 0.27689 0.27894 0.40114 0.60257 Eigenvalues --- 0.61728 0.68946 Eigenvectors required to have negative eigenvalues: R13 R1 D37 D25 D40 1 0.54206 0.50560 -0.23560 0.20544 -0.19878 D26 D22 A34 D17 R3 1 0.17187 -0.16634 0.16330 0.16143 0.12481 RFO step: Lambda0=4.747190568D-04 Lambda=-5.03594149D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00990169 RMS(Int)= 0.00019772 Iteration 2 RMS(Cart)= 0.00014021 RMS(Int)= 0.00010695 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00010695 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.00128 0.00379 0.00000 -0.03541 -0.03537 3.96590 R2 2.59225 0.00554 0.00000 0.02074 0.02072 2.61297 R3 4.36641 0.00134 0.00000 0.04002 0.03984 4.40625 R4 2.04779 0.00031 0.00000 -0.00019 -0.00019 2.04760 R5 2.04589 0.00019 0.00000 0.00058 0.00052 2.04642 R6 2.58945 0.00510 0.00000 0.01904 0.01905 2.60850 R7 2.05096 0.00013 0.00000 0.00048 0.00067 2.05163 R8 2.04578 0.00016 0.00000 -0.00051 -0.00051 2.04527 R9 2.68732 -0.00276 0.00000 -0.02504 -0.02502 2.66230 R10 2.05896 0.00004 0.00000 0.00025 0.00025 2.05921 R11 2.58914 0.00504 0.00000 0.01909 0.01910 2.60824 R12 2.05902 0.00002 0.00000 0.00023 0.00023 2.05926 R13 4.00607 0.00424 0.00000 -0.03681 -0.03681 3.96927 R14 2.05070 0.00001 0.00000 0.00095 0.00111 2.05181 R15 2.04585 0.00015 0.00000 -0.00072 -0.00072 2.04513 R16 4.37397 0.00146 0.00000 0.03020 0.03010 4.40407 R17 2.04637 0.00028 0.00000 0.00027 0.00027 2.04664 R18 2.04752 0.00030 0.00000 -0.00002 -0.00002 2.04750 R19 4.22804 0.00084 0.00000 0.08142 0.08150 4.30955 A1 1.92022 -0.00039 0.00000 -0.00196 -0.00198 1.91825 A2 1.56640 0.00012 0.00000 0.01481 0.01497 1.58137 A3 1.55041 -0.00019 0.00000 0.02094 0.02092 1.57134 A4 1.72513 -0.00005 0.00000 -0.00299 -0.00286 1.72226 A5 2.10788 -0.00011 0.00000 -0.00410 -0.00428 2.10360 A6 2.11787 0.00038 0.00000 -0.00983 -0.00996 2.10791 A7 2.04025 -0.00009 0.00000 0.01208 0.01199 2.05224 A8 1.98948 -0.00009 0.00000 0.00145 0.00113 1.99062 A9 1.75320 0.00034 0.00000 -0.00686 -0.00688 1.74633 A10 1.77755 0.00011 0.00000 0.00225 0.00221 1.77975 A11 2.13279 0.00011 0.00000 -0.00819 -0.00837 2.12442 A12 2.11323 0.00020 0.00000 -0.00484 -0.00491 2.10832 A13 1.97569 -0.00010 0.00000 0.00147 0.00113 1.97682 A14 2.10517 0.00057 0.00000 0.00017 0.00015 2.10532 A15 2.10278 -0.00009 0.00000 -0.00668 -0.00669 2.09608 A16 2.05870 -0.00037 0.00000 0.00818 0.00817 2.06688 A17 2.10522 0.00055 0.00000 0.00020 0.00017 2.10540 A18 2.05876 -0.00037 0.00000 0.00811 0.00811 2.06686 A19 2.10268 -0.00007 0.00000 -0.00660 -0.00661 2.09607 A20 1.75146 0.00032 0.00000 -0.00644 -0.00646 1.74500 A21 2.13466 0.00000 0.00000 -0.00972 -0.00995 2.12471 A22 2.11455 0.00020 0.00000 -0.00563 -0.00570 2.10885 A23 1.77439 0.00020 0.00000 0.00744 0.00743 1.78182 A24 1.97366 0.00002 0.00000 0.00353 0.00318 1.97684 A25 1.91790 -0.00051 0.00000 0.00172 0.00172 1.91962 A26 1.72296 -0.00017 0.00000 -0.00067 -0.00060 1.72236 A27 2.11647 0.00031 0.00000 -0.00844 -0.00853 2.10794 A28 2.10806 -0.00010 0.00000 -0.00413 -0.00429 2.10377 A29 1.55348 0.00007 0.00000 0.01586 0.01583 1.56931 A30 1.56926 0.00011 0.00000 0.01105 0.01119 1.58045 A31 1.26873 0.00011 0.00000 0.01797 0.01810 1.28683 A32 2.04224 -0.00014 0.00000 0.00967 0.00960 2.05185 A33 1.98942 -0.00007 0.00000 0.00183 0.00162 1.99104 A34 1.44241 0.00120 0.00000 -0.03387 -0.03385 1.40855 D1 -0.90350 0.00059 0.00000 -0.00450 -0.00450 -0.90800 D2 -3.08695 0.00020 0.00000 0.00257 0.00266 -3.08429 D3 1.24123 0.00043 0.00000 -0.00303 -0.00313 1.23810 D4 -0.94222 0.00004 0.00000 0.00404 0.00403 -0.93819 D5 -3.05228 0.00034 0.00000 -0.00223 -0.00216 -3.05444 D6 1.04745 -0.00005 0.00000 0.00483 0.00500 1.05246 D7 -0.00166 0.00005 0.00000 0.00016 0.00017 -0.00149 D8 -0.46305 0.00019 0.00000 0.00364 0.00388 -0.45917 D9 -1.77187 0.00016 0.00000 -0.01702 -0.01686 -1.78873 D10 1.78440 -0.00021 0.00000 0.01327 0.01337 1.79776 D11 0.46098 -0.00002 0.00000 -0.00436 -0.00459 0.45639 D12 -0.00041 0.00012 0.00000 -0.00087 -0.00088 -0.00129 D13 -1.30923 0.00009 0.00000 -0.02153 -0.02162 -1.33085 D14 2.24704 -0.00029 0.00000 0.00876 0.00861 2.25564 D15 -1.78559 0.00022 0.00000 -0.01520 -0.01528 -1.80087 D16 -2.24699 0.00035 0.00000 -0.01171 -0.01157 -2.25856 D17 2.72738 0.00033 0.00000 -0.03237 -0.03231 2.69507 D18 0.00046 -0.00005 0.00000 -0.00208 -0.00208 -0.00162 D19 1.76697 -0.00027 0.00000 0.02054 0.02039 1.78736 D20 1.30557 -0.00014 0.00000 0.02403 0.02411 1.32968 D21 -0.00324 -0.00017 0.00000 0.00337 0.00336 0.00012 D22 -2.73017 -0.00054 0.00000 0.03366 0.03359 -2.69657 D23 1.03205 0.00004 0.00000 0.00791 0.00793 1.03998 D24 -1.91116 -0.00055 0.00000 -0.00290 -0.00286 -1.91402 D25 -0.57063 0.00112 0.00000 -0.03154 -0.03154 -0.60217 D26 2.76934 0.00053 0.00000 -0.04235 -0.04233 2.72702 D27 2.96567 0.00051 0.00000 0.00374 0.00373 2.96939 D28 0.02245 -0.00008 0.00000 -0.00707 -0.00706 0.01539 D29 2.14166 -0.00048 0.00000 0.01072 0.01074 2.15239 D30 -1.36639 0.00014 0.00000 -0.02315 -0.02316 -1.38955 D31 -0.39940 0.00020 0.00000 0.00464 0.00443 -0.39497 D32 0.00224 0.00001 0.00000 -0.00316 -0.00316 -0.00091 D33 -2.94597 -0.00062 0.00000 -0.01235 -0.01241 -2.95838 D34 2.95035 0.00061 0.00000 0.00576 0.00582 2.95617 D35 0.00214 -0.00002 0.00000 -0.00343 -0.00343 -0.00129 D36 -1.03493 0.00004 0.00000 -0.00282 -0.00282 -1.03776 D37 0.56921 -0.00123 0.00000 0.03103 0.03101 0.60022 D38 -2.96394 -0.00053 0.00000 -0.00509 -0.00506 -2.96900 D39 1.90840 0.00065 0.00000 0.00825 0.00823 1.91663 D40 -2.77064 -0.00061 0.00000 0.04210 0.04206 -2.72857 D41 -0.02061 0.00008 0.00000 0.00599 0.00599 -0.01462 D42 0.90684 -0.00067 0.00000 0.00327 0.00328 0.91012 D43 3.05489 -0.00041 0.00000 0.00115 0.00115 3.05604 D44 -1.23878 -0.00048 0.00000 0.00261 0.00268 -1.23610 D45 3.08989 -0.00025 0.00000 -0.00256 -0.00266 3.08723 D46 -1.04524 0.00001 0.00000 -0.00468 -0.00479 -1.05004 D47 0.94427 -0.00007 0.00000 -0.00321 -0.00326 0.94101 Item Value Threshold Converged? Maximum Force 0.005539 0.000450 NO RMS Force 0.001179 0.000300 NO Maximum Displacement 0.043713 0.001800 NO RMS Displacement 0.009910 0.001200 NO Predicted change in Energy=-1.584925D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.445418 -0.695121 0.236888 2 6 0 -0.384771 -1.406201 -0.504169 3 6 0 -1.259733 -0.701178 0.297564 4 6 0 -1.257546 0.707650 0.296736 5 6 0 -0.379800 1.409036 -0.504903 6 6 0 1.447632 0.687599 0.237991 7 1 0 -0.089237 -1.043119 -1.483722 8 1 0 -0.271291 -2.476789 -0.392973 9 1 0 1.299439 -1.246008 1.158453 10 1 0 1.971989 -1.249437 -0.530034 11 1 0 -1.833816 1.227666 1.061568 12 1 0 -0.082894 1.043303 -1.483158 13 1 0 -0.262520 2.479270 -0.394992 14 1 0 1.975930 1.241537 -0.528178 15 1 0 1.301943 1.237612 1.160057 16 1 0 -1.836608 -1.218503 1.063730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.098665 0.000000 3 C 2.705838 1.380359 0.000000 4 C 3.045877 2.423128 1.408830 0.000000 5 C 2.882560 2.815241 2.423064 1.380219 0.000000 6 C 1.382722 2.879670 3.043365 2.705890 2.100445 7 H 2.331688 1.085676 2.158695 2.756841 2.656234 8 H 2.553068 1.082313 2.146311 3.404269 3.888951 9 H 1.083544 2.372032 2.754511 3.331292 3.554695 10 H 1.082917 2.362109 3.380759 3.865700 3.549510 11 H 3.889806 3.389472 2.152606 1.089711 2.144968 12 H 2.883819 2.655112 2.756653 2.158818 1.085770 13 H 3.659657 3.888927 3.404309 2.146440 1.082236 14 H 2.148817 3.547394 3.863354 3.379480 2.361793 15 H 2.146691 3.550267 3.326407 2.752665 2.372707 16 H 3.424805 2.145080 1.089688 2.152593 3.389227 6 7 8 9 10 6 C 0.000000 7 H 2.884726 0.000000 8 H 3.655976 1.810604 0.000000 9 H 2.146637 2.991768 2.527634 0.000000 10 H 2.148702 2.280513 2.560758 1.817504 0.000000 11 H 3.426055 3.831256 4.275530 3.993212 4.811796 12 H 2.330533 2.086432 3.689857 3.758975 3.222987 13 H 2.556437 3.690879 4.956067 4.327887 4.349083 14 H 1.083033 3.224536 4.346749 3.080624 2.490977 15 H 1.083488 3.758548 4.322469 2.483622 3.080711 16 H 3.886039 3.094119 2.481024 3.137597 4.128734 11 12 13 14 15 11 H 0.000000 12 H 3.094406 0.000000 13 H 2.481341 1.810627 0.000000 14 H 4.128154 2.278166 2.561324 0.000000 15 H 3.137321 2.990337 2.531292 1.817804 0.000000 16 H 2.446172 3.831177 4.275412 4.808473 3.986512 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 -1.455186 -0.676084 -0.253425 2 6 0 0.356812 -1.411041 0.508740 3 6 0 1.250164 -0.718053 -0.283145 4 6 0 1.266662 0.690681 -0.282771 5 6 0 0.389191 1.404015 0.508559 6 6 0 -1.439038 0.706543 -0.254974 7 1 0 0.054939 -1.043623 1.484737 8 1 0 0.230415 -2.480080 0.396579 9 1 0 -1.306000 -1.229280 -1.173091 10 1 0 -1.997802 -1.223016 0.507591 11 1 0 1.858491 1.202658 -1.041118 12 1 0 0.076289 1.042699 1.483464 13 1 0 0.287387 2.475660 0.396987 14 1 0 -1.968667 1.267790 0.504931 15 1 0 -1.275528 1.254154 -1.175481 16 1 0 1.828847 -1.243335 -1.042502 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4095024 3.8946686 2.4693618 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 144.1954667778 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: "\\icnas4.cc.ic.ac.uk\ns2214\Desktop\TS_COMP\Ex1\TS_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.000109 0.000432 0.006179 Ang= 0.71 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112743508033 A.U. after 14 cycles NFock= 13 Conv=0.87D-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 -0.003381153 -0.005275786 -0.001382401 2 6 0.005636068 -0.000751716 -0.000521322 3 6 -0.002315029 0.003392212 0.002232379 4 6 -0.002350699 -0.003380747 0.002258093 5 6 0.005673711 0.000587921 -0.000628274 6 6 -0.003177882 0.005417428 -0.001412106 7 1 -0.000309197 0.000008810 -0.000257893 8 1 -0.000103439 -0.000096647 -0.000125015 9 1 0.000230331 0.000017231 0.000239116 10 1 0.000404494 -0.000010249 -0.000027401 11 1 -0.000236336 0.000031594 -0.000152169 12 1 -0.000396057 0.000044137 -0.000251658 13 1 -0.000076263 0.000081799 -0.000088785 14 1 0.000393663 -0.000020619 0.000045169 15 1 0.000261405 -0.000012346 0.000240818 16 1 -0.000253616 -0.000033024 -0.000168552 ------------------------------------------------------------------- Cartesian Forces: Max 0.005673711 RMS 0.002006393 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004252633 RMS 0.000812165 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.07496 0.00183 0.00797 0.00931 0.01033 Eigenvalues --- 0.01310 0.01455 0.01525 0.01697 0.01958 Eigenvalues --- 0.02112 0.02396 0.02647 0.02870 0.03362 Eigenvalues --- 0.03413 0.04100 0.04687 0.05075 0.05519 Eigenvalues --- 0.05983 0.06234 0.07006 0.08142 0.09335 Eigenvalues --- 0.10752 0.10971 0.12152 0.21734 0.22615 Eigenvalues --- 0.24354 0.26075 0.26424 0.27095 0.27195 Eigenvalues --- 0.27308 0.27689 0.27892 0.39619 0.60254 Eigenvalues --- 0.61702 0.67871 Eigenvectors required to have negative eigenvalues: R13 R1 D37 D40 D25 1 -0.54105 -0.49778 0.22929 0.21334 -0.19969 D26 A34 D22 D17 R9 1 -0.18604 -0.18168 0.15712 -0.14805 -0.13323 RFO step: Lambda0=3.688397355D-04 Lambda=-1.09350402D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00517595 RMS(Int)= 0.00004275 Iteration 2 RMS(Cart)= 0.00003311 RMS(Int)= 0.00002323 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002323 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.96590 -0.00235 0.00000 0.03167 0.03169 3.99759 R2 2.61297 0.00425 0.00000 -0.00250 -0.00249 2.61047 R3 4.40625 -0.00061 0.00000 -0.00474 -0.00476 4.40149 R4 2.04760 0.00016 0.00000 -0.00032 -0.00032 2.04729 R5 2.04642 0.00033 0.00000 -0.00002 -0.00003 2.04638 R6 2.60850 0.00376 0.00000 -0.00185 -0.00184 2.60666 R7 2.05163 0.00021 0.00000 -0.00030 -0.00025 2.05138 R8 2.04527 0.00007 0.00000 -0.00063 -0.00063 2.04464 R9 2.66230 -0.00150 0.00000 0.00432 0.00431 2.66662 R10 2.05921 0.00003 0.00000 0.00009 0.00009 2.05930 R11 2.60824 0.00382 0.00000 -0.00159 -0.00160 2.60664 R12 2.05926 0.00003 0.00000 0.00006 0.00006 2.05931 R13 3.96927 -0.00266 0.00000 0.02931 0.02931 3.99858 R14 2.05181 0.00023 0.00000 -0.00040 -0.00038 2.05143 R15 2.04513 0.00006 0.00000 -0.00055 -0.00055 2.04459 R16 4.40407 -0.00042 0.00000 0.00327 0.00325 4.40732 R17 2.04664 0.00015 0.00000 -0.00033 -0.00033 2.04630 R18 2.04750 0.00016 0.00000 -0.00023 -0.00023 2.04726 R19 4.30955 -0.00012 0.00000 -0.02064 -0.02064 4.28890 A1 1.91825 0.00000 0.00000 0.00043 0.00042 1.91867 A2 1.58137 0.00002 0.00000 -0.01009 -0.01006 1.57131 A3 1.57134 0.00026 0.00000 -0.00836 -0.00836 1.56298 A4 1.72226 -0.00014 0.00000 0.00024 0.00029 1.72255 A5 2.10360 0.00003 0.00000 0.00250 0.00245 2.10605 A6 2.10791 -0.00024 0.00000 0.00226 0.00222 2.11013 A7 2.05224 0.00017 0.00000 -0.00964 -0.00967 2.04257 A8 1.99062 0.00010 0.00000 0.00279 0.00270 1.99332 A9 1.74633 -0.00029 0.00000 -0.00150 -0.00152 1.74481 A10 1.77975 0.00006 0.00000 0.00356 0.00355 1.78331 A11 2.12442 -0.00022 0.00000 0.00150 0.00143 2.12586 A12 2.10832 0.00007 0.00000 0.00287 0.00285 2.11116 A13 1.97682 -0.00005 0.00000 0.00170 0.00164 1.97847 A14 2.10532 0.00003 0.00000 0.00219 0.00219 2.10750 A15 2.09608 0.00002 0.00000 0.00067 0.00066 2.09675 A16 2.06688 -0.00004 0.00000 -0.00192 -0.00193 2.06495 A17 2.10540 0.00006 0.00000 0.00217 0.00216 2.10755 A18 2.06686 -0.00006 0.00000 -0.00200 -0.00200 2.06487 A19 2.09607 0.00001 0.00000 0.00068 0.00068 2.09675 A20 1.74500 -0.00026 0.00000 -0.00112 -0.00113 1.74387 A21 2.12471 -0.00033 0.00000 0.00078 0.00074 2.12545 A22 2.10885 0.00002 0.00000 0.00246 0.00245 2.11130 A23 1.78182 0.00004 0.00000 0.00019 0.00020 1.78201 A24 1.97684 0.00002 0.00000 0.00184 0.00180 1.97863 A25 1.91962 0.00000 0.00000 -0.00203 -0.00202 1.91760 A26 1.72236 -0.00018 0.00000 -0.00174 -0.00171 1.72065 A27 2.10794 -0.00014 0.00000 0.00243 0.00239 2.11033 A28 2.10377 0.00002 0.00000 0.00233 0.00228 2.10604 A29 1.56931 0.00015 0.00000 -0.00579 -0.00579 1.56352 A30 1.58045 0.00004 0.00000 -0.00815 -0.00813 1.57231 A31 1.28683 0.00015 0.00000 -0.00485 -0.00484 1.28199 A32 2.05185 0.00019 0.00000 -0.00855 -0.00856 2.04329 A33 1.99104 0.00004 0.00000 0.00196 0.00190 1.99294 A34 1.40855 -0.00073 0.00000 0.01607 0.01610 1.42466 D1 -0.90800 -0.00009 0.00000 0.00179 0.00177 -0.90623 D2 -3.08429 -0.00008 0.00000 -0.00204 -0.00203 -3.08633 D3 1.23810 -0.00005 0.00000 0.00020 0.00016 1.23826 D4 -0.93819 -0.00004 0.00000 -0.00363 -0.00364 -0.94183 D5 -3.05444 0.00006 0.00000 0.00284 0.00285 -3.05159 D6 1.05246 0.00007 0.00000 -0.00099 -0.00096 1.05150 D7 -0.00149 -0.00003 0.00000 -0.00006 -0.00005 -0.00153 D8 -0.45917 -0.00008 0.00000 0.00085 0.00088 -0.45829 D9 -1.78873 -0.00016 0.00000 0.00747 0.00750 -1.78123 D10 1.79776 0.00004 0.00000 -0.01061 -0.01059 1.78717 D11 0.45639 0.00006 0.00000 0.00012 0.00008 0.45647 D12 -0.00129 0.00000 0.00000 0.00102 0.00101 -0.00029 D13 -1.33085 -0.00007 0.00000 0.00764 0.00762 -1.32323 D14 2.25564 0.00012 0.00000 -0.01044 -0.01047 2.24517 D15 -1.80087 -0.00007 0.00000 0.01117 0.01116 -1.78971 D16 -2.25856 -0.00012 0.00000 0.01208 0.01209 -2.24646 D17 2.69507 -0.00020 0.00000 0.01870 0.01871 2.71378 D18 -0.00162 0.00000 0.00000 0.00062 0.00062 -0.00100 D19 1.78736 0.00018 0.00000 -0.00923 -0.00924 1.77812 D20 1.32968 0.00013 0.00000 -0.00832 -0.00831 1.32137 D21 0.00012 0.00005 0.00000 -0.00170 -0.00170 -0.00158 D22 -2.69657 0.00025 0.00000 -0.01978 -0.01979 -2.71636 D23 1.03998 0.00013 0.00000 -0.00138 -0.00135 1.03863 D24 -1.91402 0.00010 0.00000 -0.00703 -0.00702 -1.92104 D25 -0.60217 -0.00053 0.00000 0.02039 0.02039 -0.58178 D26 2.72702 -0.00057 0.00000 0.01474 0.01473 2.74174 D27 2.96939 0.00003 0.00000 0.00315 0.00315 2.97254 D28 0.01539 -0.00001 0.00000 -0.00251 -0.00251 0.01288 D29 2.15239 0.00025 0.00000 -0.01205 -0.01203 2.14036 D30 -1.38955 -0.00024 0.00000 0.00429 0.00429 -1.38526 D31 -0.39497 -0.00014 0.00000 -0.00061 -0.00063 -0.39560 D32 -0.00091 0.00001 0.00000 0.00222 0.00222 0.00131 D33 -2.95838 -0.00003 0.00000 -0.00307 -0.00307 -2.96144 D34 2.95617 0.00006 0.00000 0.00805 0.00805 2.96422 D35 -0.00129 0.00001 0.00000 0.00276 0.00276 0.00147 D36 -1.03776 -0.00024 0.00000 -0.00310 -0.00311 -1.04087 D37 0.60022 0.00071 0.00000 -0.01819 -0.01819 0.58203 D38 -2.96900 -0.00011 0.00000 -0.00356 -0.00356 -2.97257 D39 1.91663 -0.00020 0.00000 0.00200 0.00199 1.91863 D40 -2.72857 0.00075 0.00000 -0.01309 -0.01309 -2.74166 D41 -0.01462 -0.00007 0.00000 0.00154 0.00154 -0.01308 D42 0.91012 0.00012 0.00000 -0.00097 -0.00096 0.90916 D43 3.05604 0.00004 0.00000 -0.00130 -0.00131 3.05473 D44 -1.23610 0.00008 0.00000 0.00058 0.00059 -1.23551 D45 3.08723 0.00006 0.00000 0.00134 0.00134 3.08857 D46 -1.05004 -0.00003 0.00000 0.00101 0.00099 -1.04905 D47 0.94101 0.00002 0.00000 0.00289 0.00288 0.94389 Item Value Threshold Converged? Maximum Force 0.004253 0.000450 NO RMS Force 0.000812 0.000300 NO Maximum Displacement 0.019781 0.001800 NO RMS Displacement 0.005175 0.001200 NO Predicted change in Energy= 1.305712D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.455285 -0.693403 0.238616 2 6 0 -0.391083 -1.410248 -0.504425 3 6 0 -1.262174 -0.702825 0.297730 4 6 0 -1.258776 0.708284 0.297674 5 6 0 -0.385369 1.411495 -0.505647 6 6 0 1.458099 0.687996 0.239635 7 1 0 -0.081107 -1.041123 -1.477082 8 1 0 -0.280133 -2.481118 -0.396706 9 1 0 1.300866 -1.246352 1.157371 10 1 0 1.972264 -1.250027 -0.533119 11 1 0 -1.836152 1.226476 1.062952 12 1 0 -0.078856 1.040589 -1.478754 13 1 0 -0.269084 2.481801 -0.398252 14 1 0 1.978475 1.243811 -0.530337 15 1 0 1.305011 1.240205 1.159040 16 1 0 -1.843133 -1.218244 1.062161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.115432 0.000000 3 C 2.718119 1.379384 0.000000 4 C 3.055215 2.425784 1.411113 0.000000 5 C 2.893533 2.821749 2.425809 1.379373 0.000000 6 C 1.381403 2.894086 3.055756 2.717570 2.115956 7 H 2.329169 1.085541 2.158546 2.756281 2.655484 8 H 2.571233 1.081978 2.146852 3.407666 3.895559 9 H 1.083378 2.377209 2.757459 3.333383 3.559939 10 H 1.082899 2.368946 3.383981 3.868438 3.555683 11 H 3.898593 3.390754 2.153421 1.089742 2.144646 12 H 2.882652 2.655825 2.756017 2.158318 1.085569 13 H 3.668920 3.895408 3.407706 2.146897 1.081948 14 H 2.148911 3.558020 3.869999 3.384107 2.369913 15 H 2.146766 3.559320 3.332816 2.756428 2.378636 16 H 3.439948 2.144646 1.089736 2.153467 3.390962 6 7 8 9 10 6 C 0.000000 7 H 2.882035 0.000000 8 H 3.670105 1.811190 0.000000 9 H 2.146780 2.981997 2.537590 0.000000 10 H 2.148825 2.269590 2.570503 1.818940 0.000000 11 H 3.438008 3.830661 4.277623 3.995582 4.815033 12 H 2.332255 2.081713 3.689683 3.752717 3.216868 13 H 2.570564 3.689200 4.962932 4.334032 4.355269 14 H 1.082856 3.218559 4.358241 3.083573 2.493847 15 H 1.083363 3.751655 4.333737 2.486561 3.083810 16 H 3.899799 3.095781 2.483165 3.145566 4.135599 11 12 13 14 15 11 H 0.000000 12 H 3.095628 0.000000 13 H 2.483276 1.811288 0.000000 14 H 4.134035 2.274512 2.569355 0.000000 15 H 3.142662 2.985447 2.538601 1.818670 0.000000 16 H 2.444731 3.830306 4.277940 4.816892 3.995518 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 -1.455902 -0.693112 -0.253341 2 6 0 0.382559 -1.410412 0.508627 3 6 0 1.262018 -0.703253 -0.284581 4 6 0 1.258992 0.707857 -0.284616 5 6 0 0.377578 1.411333 0.509677 6 6 0 -1.458340 0.688289 -0.254444 7 1 0 0.062721 -1.041163 1.478038 8 1 0 0.272437 -2.481257 0.399818 9 1 0 -1.292214 -1.246140 -1.170442 10 1 0 -1.980915 -1.249566 0.513073 11 1 0 1.844324 1.225865 -1.043953 12 1 0 0.061003 1.040549 1.479604 13 1 0 0.262684 2.481665 0.401053 14 1 0 -1.986439 1.244274 0.510128 15 1 0 -1.295685 1.240418 -1.172253 16 1 0 1.850650 -1.218858 -1.042992 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3987331 3.8647186 2.4541259 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 144.0388697116 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: "\\icnas4.cc.ic.ac.uk\ns2214\Desktop\TS_COMP\Ex1\TS_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 -0.000180 -0.000776 -0.006447 Ang= -0.74 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860494176 A.U. after 14 cycles NFock= 13 Conv=0.26D-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 0.000438207 0.000134377 0.000212547 2 6 -0.000345494 -0.000083041 -0.000225188 3 6 0.000023606 -0.000383359 0.000034860 4 6 -0.000005549 0.000383454 0.000032096 5 6 -0.000284771 0.000096269 -0.000168523 6 6 0.000370600 -0.000163532 0.000156011 7 1 -0.000098414 -0.000008455 -0.000061050 8 1 0.000056632 0.000038719 0.000030284 9 1 -0.000050494 0.000007784 -0.000040661 10 1 -0.000010356 0.000007350 0.000044574 11 1 -0.000008309 0.000012902 -0.000003904 12 1 0.000002395 0.000005845 0.000006517 13 1 0.000040125 -0.000024675 0.000016117 14 1 -0.000079002 -0.000004985 -0.000010101 15 1 -0.000063851 -0.000007905 -0.000038297 16 1 0.000014674 -0.000010749 0.000014718 ------------------------------------------------------------------- Cartesian Forces: Max 0.000438207 RMS 0.000149799 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000361839 RMS 0.000056777 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 --- -0.08147 0.00184 0.00823 0.00950 0.01037 Eigenvalues --- 0.01343 0.01477 0.01543 0.01721 0.01937 Eigenvalues --- 0.02113 0.02434 0.02648 0.02927 0.03397 Eigenvalues --- 0.03509 0.04128 0.04678 0.05075 0.05525 Eigenvalues --- 0.05986 0.06232 0.07007 0.08147 0.09315 Eigenvalues --- 0.10752 0.10972 0.12154 0.21750 0.22626 Eigenvalues --- 0.24359 0.26075 0.26424 0.27097 0.27192 Eigenvalues --- 0.27306 0.27689 0.27891 0.39597 0.60256 Eigenvalues --- 0.61697 0.67767 Eigenvectors required to have negative eigenvalues: R13 R1 D37 D40 D25 1 -0.54135 -0.50163 0.22484 0.21074 -0.19682 A34 D26 D22 D17 R9 1 -0.18465 -0.18401 0.15705 -0.14653 -0.14190 RFO step: Lambda0=1.936353243D-06 Lambda=-2.28965715D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00110498 RMS(Int)= 0.00000109 Iteration 2 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.99759 0.00024 0.00000 -0.00153 -0.00153 3.99606 R2 2.61047 -0.00006 0.00000 0.00072 0.00072 2.61119 R3 4.40149 0.00012 0.00000 0.00494 0.00494 4.40643 R4 2.04729 -0.00003 0.00000 -0.00010 -0.00010 2.04719 R5 2.04638 -0.00006 0.00000 -0.00019 -0.00019 2.04620 R6 2.60666 0.00000 0.00000 0.00073 0.00073 2.60738 R7 2.05138 -0.00002 0.00000 0.00002 0.00002 2.05140 R8 2.04464 -0.00003 0.00000 -0.00012 -0.00012 2.04452 R9 2.66662 0.00036 0.00000 0.00010 0.00010 2.66671 R10 2.05930 0.00001 0.00000 -0.00013 -0.00013 2.05917 R11 2.60664 0.00000 0.00000 0.00074 0.00074 2.60738 R12 2.05931 0.00001 0.00000 -0.00015 -0.00015 2.05916 R13 3.99858 0.00024 0.00000 -0.00231 -0.00231 3.99627 R14 2.05143 -0.00002 0.00000 0.00000 0.00000 2.05143 R15 2.04459 -0.00002 0.00000 -0.00007 -0.00007 2.04451 R16 4.40732 0.00005 0.00000 0.00036 0.00036 4.40769 R17 2.04630 -0.00003 0.00000 -0.00011 -0.00011 2.04619 R18 2.04726 -0.00003 0.00000 -0.00006 -0.00006 2.04720 R19 4.28890 0.00007 0.00000 0.00679 0.00679 4.29570 A1 1.91867 0.00000 0.00000 -0.00069 -0.00069 1.91798 A2 1.57131 -0.00001 0.00000 0.00064 0.00064 1.57195 A3 1.56298 -0.00003 0.00000 0.00029 0.00029 1.56327 A4 1.72255 0.00000 0.00000 -0.00115 -0.00115 1.72141 A5 2.10605 0.00001 0.00000 -0.00022 -0.00022 2.10583 A6 2.11013 0.00000 0.00000 -0.00006 -0.00006 2.11007 A7 2.04257 -0.00003 0.00000 0.00037 0.00037 2.04294 A8 1.99332 -0.00001 0.00000 0.00022 0.00022 1.99354 A9 1.74481 0.00002 0.00000 -0.00054 -0.00054 1.74427 A10 1.78331 -0.00004 0.00000 -0.00206 -0.00206 1.78125 A11 2.12586 0.00002 0.00000 -0.00047 -0.00047 2.12539 A12 2.11116 -0.00001 0.00000 0.00007 0.00007 2.11123 A13 1.97847 0.00001 0.00000 0.00015 0.00015 1.97861 A14 2.10750 -0.00003 0.00000 -0.00065 -0.00065 2.10685 A15 2.09675 0.00001 0.00000 0.00014 0.00014 2.09689 A16 2.06495 0.00002 0.00000 0.00045 0.00045 2.06540 A17 2.10755 -0.00005 0.00000 -0.00078 -0.00078 2.10678 A18 2.06487 0.00004 0.00000 0.00055 0.00055 2.06542 A19 2.09675 0.00001 0.00000 0.00018 0.00018 2.09694 A20 1.74387 0.00003 0.00000 0.00019 0.00019 1.74406 A21 2.12545 0.00002 0.00000 -0.00027 -0.00027 2.12518 A22 2.11130 -0.00001 0.00000 -0.00005 -0.00005 2.11125 A23 1.78201 -0.00002 0.00000 -0.00066 -0.00066 1.78135 A24 1.97863 0.00001 0.00000 0.00000 0.00000 1.97863 A25 1.91760 0.00002 0.00000 0.00022 0.00022 1.91782 A26 1.72065 0.00002 0.00000 0.00009 0.00009 1.72075 A27 2.11033 0.00000 0.00000 -0.00015 -0.00015 2.11019 A28 2.10604 0.00001 0.00000 -0.00027 -0.00027 2.10577 A29 1.56352 -0.00003 0.00000 0.00000 0.00000 1.56352 A30 1.57231 -0.00002 0.00000 -0.00020 -0.00020 1.57212 A31 1.28199 -0.00002 0.00000 0.00007 0.00007 1.28205 A32 2.04329 -0.00004 0.00000 -0.00014 -0.00014 2.04314 A33 1.99294 0.00000 0.00000 0.00044 0.00044 1.99338 A34 1.42466 0.00004 0.00000 -0.00359 -0.00359 1.42107 D1 -0.90623 -0.00003 0.00000 -0.00191 -0.00191 -0.90814 D2 -3.08633 -0.00001 0.00000 -0.00102 -0.00102 -3.08735 D3 1.23826 -0.00002 0.00000 -0.00203 -0.00203 1.23623 D4 -0.94183 0.00000 0.00000 -0.00114 -0.00114 -0.94297 D5 -3.05159 -0.00002 0.00000 -0.00181 -0.00181 -3.05341 D6 1.05150 -0.00001 0.00000 -0.00093 -0.00093 1.05057 D7 -0.00153 0.00001 0.00000 0.00082 0.00082 -0.00072 D8 -0.45829 0.00002 0.00000 0.00087 0.00087 -0.45742 D9 -1.78123 0.00003 0.00000 0.00074 0.00074 -1.78049 D10 1.78717 0.00000 0.00000 0.00058 0.00058 1.78775 D11 0.45647 -0.00002 0.00000 -0.00006 -0.00006 0.45641 D12 -0.00029 0.00000 0.00000 -0.00001 -0.00001 -0.00030 D13 -1.32323 0.00001 0.00000 -0.00014 -0.00014 -1.32337 D14 2.24517 -0.00002 0.00000 -0.00030 -0.00030 2.24487 D15 -1.78971 0.00001 0.00000 0.00059 0.00059 -1.78911 D16 -2.24646 0.00002 0.00000 0.00064 0.00064 -2.24582 D17 2.71378 0.00004 0.00000 0.00051 0.00051 2.71429 D18 -0.00100 0.00000 0.00000 0.00036 0.00036 -0.00065 D19 1.77812 -0.00003 0.00000 0.00068 0.00068 1.77880 D20 1.32137 -0.00002 0.00000 0.00073 0.00073 1.32210 D21 -0.00158 0.00000 0.00000 0.00060 0.00060 -0.00097 D22 -2.71636 -0.00004 0.00000 0.00044 0.00044 -2.71591 D23 1.03863 0.00000 0.00000 0.00190 0.00190 1.04053 D24 -1.92104 0.00000 0.00000 0.00224 0.00224 -1.91880 D25 -0.58178 0.00003 0.00000 -0.00170 -0.00170 -0.58348 D26 2.74174 0.00004 0.00000 -0.00136 -0.00136 2.74038 D27 2.97254 -0.00003 0.00000 -0.00100 -0.00100 2.97154 D28 0.01288 -0.00003 0.00000 -0.00066 -0.00066 0.01221 D29 2.14036 -0.00002 0.00000 0.00150 0.00150 2.14186 D30 -1.38526 0.00004 0.00000 0.00084 0.00084 -1.38442 D31 -0.39560 0.00002 0.00000 -0.00006 -0.00006 -0.39566 D32 0.00131 -0.00001 0.00000 -0.00139 -0.00139 -0.00008 D33 -2.96144 -0.00001 0.00000 -0.00112 -0.00112 -2.96256 D34 2.96422 -0.00002 0.00000 -0.00175 -0.00175 2.96247 D35 0.00147 -0.00001 0.00000 -0.00148 -0.00148 -0.00001 D36 -1.04087 0.00003 0.00000 0.00023 0.00023 -1.04064 D37 0.58203 -0.00005 0.00000 0.00184 0.00184 0.58387 D38 -2.97257 0.00004 0.00000 0.00092 0.00092 -2.97165 D39 1.91863 0.00002 0.00000 -0.00001 -0.00001 1.91862 D40 -2.74166 -0.00005 0.00000 0.00160 0.00160 -2.74006 D41 -0.01308 0.00003 0.00000 0.00068 0.00068 -0.01239 D42 0.90916 0.00002 0.00000 0.00022 0.00022 0.90939 D43 3.05473 0.00001 0.00000 0.00011 0.00011 3.05485 D44 -1.23551 0.00002 0.00000 0.00055 0.00055 -1.23496 D45 3.08857 0.00002 0.00000 0.00001 0.00001 3.08858 D46 -1.04905 0.00001 0.00000 -0.00010 -0.00010 -1.04915 D47 0.94389 0.00001 0.00000 0.00034 0.00034 0.94424 Item Value Threshold Converged? Maximum Force 0.000362 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.004479 0.001800 NO RMS Displacement 0.001105 0.001200 YES Predicted change in Energy=-1.766475D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.454715 -0.693841 0.239154 2 6 0 -0.390634 -1.409436 -0.505319 3 6 0 -1.261720 -0.702804 0.298199 4 6 0 -1.258820 0.708357 0.297977 5 6 0 -0.384735 1.411057 -0.505725 6 6 0 1.457445 0.687939 0.239642 7 1 0 -0.083477 -1.040058 -1.478787 8 1 0 -0.277959 -2.480054 -0.397507 9 1 0 1.299625 -1.246216 1.158077 10 1 0 1.972348 -1.250626 -0.531887 11 1 0 -1.836222 1.226926 1.062867 12 1 0 -0.079447 1.040024 -1.479169 13 1 0 -0.267665 2.481245 -0.398380 14 1 0 1.977989 1.243322 -0.530445 15 1 0 1.303937 1.240222 1.158893 16 1 0 -1.841247 -1.218739 1.063267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.114623 0.000000 3 C 2.717092 1.379769 0.000000 4 C 3.054978 2.425712 1.411164 0.000000 5 C 2.892926 2.820499 2.425656 1.379764 0.000000 6 C 1.381782 2.892982 3.054743 2.716968 2.114734 7 H 2.331785 1.085552 2.158628 2.755952 2.654349 8 H 2.568668 1.081916 2.147186 3.407602 3.894080 9 H 1.083324 2.377079 2.755935 3.332532 3.558990 10 H 1.082801 2.368461 3.383540 3.868686 3.555430 11 H 3.898476 3.391067 2.153748 1.089662 2.145040 12 H 2.883153 2.654256 2.755769 2.158512 1.085569 13 H 3.667998 3.894092 3.407571 2.147192 1.081910 14 H 2.149116 3.556421 3.869080 3.383697 2.368800 15 H 2.146917 3.558351 3.331478 2.755319 2.377342 16 H 3.437739 2.145019 1.089664 2.153739 3.391016 6 7 8 9 10 6 C 0.000000 7 H 2.883299 0.000000 8 H 3.667937 1.811236 0.000000 9 H 2.146948 2.984715 2.535936 0.000000 10 H 2.149050 2.273186 2.567768 1.818943 0.000000 11 H 3.437506 3.830317 4.278151 3.994877 4.815258 12 H 2.332448 2.080085 3.687865 3.752839 3.217806 13 H 2.568857 3.687923 4.961309 4.332773 4.354577 14 H 1.082798 3.219133 4.355514 3.083681 2.493955 15 H 1.083330 3.752592 4.331885 2.486442 3.083801 16 H 3.898096 3.095758 2.483675 3.142423 4.133889 11 12 13 14 15 11 H 0.000000 12 H 3.095665 0.000000 13 H 2.483733 1.811257 0.000000 14 H 4.133657 2.274742 2.567656 0.000000 15 H 3.141656 2.985499 2.536764 1.818851 0.000000 16 H 2.445671 3.830135 4.278137 4.815416 3.993472 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 -1.456864 -0.690247 -0.253845 2 6 0 0.378940 -1.410466 0.509528 3 6 0 1.260003 -0.706077 -0.285032 4 6 0 1.260667 0.705087 -0.284870 5 6 0 0.380165 1.410032 0.509811 6 6 0 -1.456097 0.691535 -0.254392 7 1 0 0.062752 -1.040267 1.479786 8 1 0 0.264672 -2.480802 0.400590 9 1 0 -1.293755 -1.243057 -1.171117 10 1 0 -1.983781 -1.245685 0.511860 11 1 0 1.847190 1.222159 -1.043810 12 1 0 0.063974 1.039818 1.480081 13 1 0 0.266906 2.480507 0.401247 14 1 0 -1.983105 1.248269 0.510305 15 1 0 -1.291776 1.243384 -1.172033 16 1 0 1.846039 -1.223511 -1.044105 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992910 3.8662328 2.4556207 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 144.0483418144 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: "\\icnas4.cc.ic.ac.uk\ns2214\Desktop\TS_COMP\Ex1\TS_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000023 0.000028 0.001115 Ang= 0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860335342 A.U. after 13 cycles NFock= 12 Conv=0.23D-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 0.000019671 0.000091694 0.000006712 2 6 -0.000050553 0.000016500 0.000024584 3 6 0.000033158 -0.000012111 -0.000030526 4 6 0.000039679 0.000000090 -0.000017205 5 6 -0.000057860 -0.000013004 0.000002298 6 6 0.000015156 -0.000080115 0.000014209 7 1 -0.000051774 -0.000005302 -0.000026335 8 1 -0.000017617 -0.000003190 -0.000000608 9 1 0.000012739 0.000003991 -0.000002687 10 1 0.000052046 -0.000000652 0.000032959 11 1 -0.000003081 0.000003680 -0.000005820 12 1 -0.000016919 0.000009366 -0.000008566 13 1 -0.000006761 0.000001098 0.000004602 14 1 0.000014820 -0.000004213 0.000011847 15 1 0.000022169 -0.000003945 0.000001563 16 1 -0.000004872 -0.000003888 -0.000007028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000091694 RMS 0.000027365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000073110 RMS 0.000013587 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 --- -0.07886 0.00157 0.00801 0.00899 0.01040 Eigenvalues --- 0.01332 0.01437 0.01559 0.01659 0.01930 Eigenvalues --- 0.02113 0.02448 0.02645 0.02896 0.03397 Eigenvalues --- 0.03513 0.04144 0.04655 0.05071 0.05520 Eigenvalues --- 0.05986 0.06203 0.06974 0.08146 0.09258 Eigenvalues --- 0.10745 0.10971 0.12153 0.21747 0.22624 Eigenvalues --- 0.24359 0.26075 0.26426 0.27097 0.27192 Eigenvalues --- 0.27308 0.27689 0.27892 0.39729 0.60257 Eigenvalues --- 0.61697 0.67958 Eigenvectors required to have negative eigenvalues: R13 R1 D37 D40 D25 1 -0.53846 -0.50329 0.22097 0.20646 -0.19635 D26 A34 D22 D17 R9 1 -0.18276 -0.17646 0.16315 -0.15464 -0.14160 RFO step: Lambda0=3.053840516D-08 Lambda=-2.34203849D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00049554 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.99606 0.00004 0.00000 0.00043 0.00043 3.99649 R2 2.61119 -0.00007 0.00000 -0.00001 -0.00001 2.61118 R3 4.40643 0.00002 0.00000 0.00106 0.00106 4.40750 R4 2.04719 -0.00001 0.00000 0.00000 0.00000 2.04719 R5 2.04620 0.00000 0.00000 -0.00002 -0.00002 2.04618 R6 2.60738 -0.00006 0.00000 0.00001 0.00001 2.60739 R7 2.05140 0.00000 0.00000 -0.00001 -0.00001 2.05138 R8 2.04452 0.00000 0.00000 0.00000 0.00000 2.04453 R9 2.66671 -0.00001 0.00000 -0.00013 -0.00013 2.66659 R10 2.05917 0.00000 0.00000 0.00001 0.00001 2.05918 R11 2.60738 -0.00004 0.00000 0.00006 0.00006 2.60743 R12 2.05916 0.00000 0.00000 0.00001 0.00001 2.05917 R13 3.99627 0.00004 0.00000 -0.00015 -0.00015 3.99612 R14 2.05143 -0.00001 0.00000 -0.00002 -0.00002 2.05141 R15 2.04451 0.00000 0.00000 0.00002 0.00002 2.04453 R16 4.40769 0.00002 0.00000 0.00034 0.00034 4.40803 R17 2.04619 0.00000 0.00000 -0.00001 -0.00001 2.04619 R18 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 R19 4.29570 0.00004 0.00000 0.00261 0.00261 4.29831 A1 1.91798 0.00000 0.00000 -0.00005 -0.00005 1.91793 A2 1.57195 0.00000 0.00000 0.00003 0.00003 1.57198 A3 1.56327 0.00001 0.00000 0.00035 0.00035 1.56361 A4 1.72141 0.00000 0.00000 -0.00036 -0.00036 1.72105 A5 2.10583 -0.00001 0.00000 -0.00010 -0.00010 2.10573 A6 2.11007 0.00000 0.00000 0.00011 0.00011 2.11018 A7 2.04294 0.00000 0.00000 0.00003 0.00003 2.04297 A8 1.99354 0.00000 0.00000 -0.00015 -0.00015 1.99340 A9 1.74427 0.00001 0.00000 -0.00024 -0.00024 1.74402 A10 1.78125 0.00001 0.00000 0.00028 0.00028 1.78153 A11 2.12539 0.00000 0.00000 -0.00010 -0.00010 2.12529 A12 2.11123 -0.00001 0.00000 -0.00004 -0.00004 2.11119 A13 1.97861 0.00000 0.00000 -0.00001 -0.00001 1.97861 A14 2.10685 0.00000 0.00000 -0.00002 -0.00002 2.10683 A15 2.09689 0.00000 0.00000 -0.00003 -0.00003 2.09686 A16 2.06540 0.00000 0.00000 0.00005 0.00005 2.06546 A17 2.10678 0.00000 0.00000 0.00008 0.00008 2.10685 A18 2.06542 0.00000 0.00000 0.00002 0.00002 2.06544 A19 2.09694 -0.00001 0.00000 -0.00008 -0.00008 2.09685 A20 1.74406 0.00000 0.00000 0.00008 0.00008 1.74414 A21 2.12518 0.00001 0.00000 0.00002 0.00002 2.12519 A22 2.11125 0.00000 0.00000 -0.00011 -0.00011 2.11114 A23 1.78135 0.00000 0.00000 -0.00008 -0.00008 1.78128 A24 1.97863 0.00000 0.00000 -0.00001 -0.00001 1.97863 A25 1.91782 0.00000 0.00000 0.00003 0.00003 1.91785 A26 1.72075 0.00000 0.00000 0.00041 0.00041 1.72115 A27 2.11019 0.00000 0.00000 -0.00007 -0.00007 2.11012 A28 2.10577 -0.00001 0.00000 -0.00005 -0.00005 2.10572 A29 1.56352 0.00001 0.00000 0.00055 0.00055 1.56406 A30 1.57212 0.00001 0.00000 -0.00018 -0.00018 1.57194 A31 1.28205 0.00001 0.00000 0.00026 0.00026 1.28231 A32 2.04314 0.00000 0.00000 -0.00030 -0.00030 2.04285 A33 1.99338 0.00000 0.00000 -0.00005 -0.00005 1.99333 A34 1.42107 0.00001 0.00000 -0.00068 -0.00068 1.42039 D1 -0.90814 0.00000 0.00000 -0.00084 -0.00084 -0.90898 D2 -3.08735 0.00001 0.00000 -0.00081 -0.00081 -3.08816 D3 1.23623 0.00000 0.00000 -0.00095 -0.00095 1.23529 D4 -0.94297 0.00000 0.00000 -0.00091 -0.00091 -0.94389 D5 -3.05341 0.00000 0.00000 -0.00109 -0.00109 -3.05450 D6 1.05057 0.00000 0.00000 -0.00106 -0.00106 1.04951 D7 -0.00072 0.00000 0.00000 0.00097 0.00097 0.00025 D8 -0.45742 0.00000 0.00000 0.00082 0.00082 -0.45660 D9 -1.78049 -0.00001 0.00000 0.00028 0.00028 -1.78021 D10 1.78775 0.00001 0.00000 0.00074 0.00074 1.78849 D11 0.45641 0.00000 0.00000 0.00066 0.00066 0.45707 D12 -0.00030 0.00000 0.00000 0.00051 0.00051 0.00022 D13 -1.32337 -0.00001 0.00000 -0.00002 -0.00002 -1.32339 D14 2.24487 0.00000 0.00000 0.00044 0.00044 2.24531 D15 -1.78911 0.00000 0.00000 0.00101 0.00101 -1.78811 D16 -2.24582 0.00000 0.00000 0.00086 0.00086 -2.24496 D17 2.71429 -0.00001 0.00000 0.00032 0.00032 2.71462 D18 -0.00065 0.00000 0.00000 0.00079 0.00079 0.00014 D19 1.77880 0.00001 0.00000 0.00142 0.00142 1.78023 D20 1.32210 0.00001 0.00000 0.00127 0.00127 1.32337 D21 -0.00097 0.00000 0.00000 0.00074 0.00074 -0.00024 D22 -2.71591 0.00002 0.00000 0.00120 0.00120 -2.71471 D23 1.04053 -0.00001 0.00000 -0.00003 -0.00003 1.04050 D24 -1.91880 -0.00001 0.00000 -0.00006 -0.00006 -1.91887 D25 -0.58348 0.00000 0.00000 -0.00029 -0.00029 -0.58377 D26 2.74038 0.00000 0.00000 -0.00033 -0.00033 2.74005 D27 2.97154 0.00001 0.00000 0.00013 0.00013 2.97167 D28 0.01221 0.00000 0.00000 0.00009 0.00009 0.01230 D29 2.14186 0.00000 0.00000 0.00008 0.00008 2.14194 D30 -1.38442 -0.00001 0.00000 -0.00032 -0.00032 -1.38474 D31 -0.39566 0.00000 0.00000 -0.00015 -0.00015 -0.39581 D32 -0.00008 0.00000 0.00000 0.00026 0.00026 0.00018 D33 -2.96256 0.00000 0.00000 0.00019 0.00019 -2.96237 D34 2.96247 0.00000 0.00000 0.00029 0.00029 2.96276 D35 -0.00001 0.00000 0.00000 0.00022 0.00022 0.00021 D36 -1.04064 0.00000 0.00000 -0.00015 -0.00015 -1.04079 D37 0.58387 0.00000 0.00000 0.00022 0.00022 0.58409 D38 -2.97165 0.00000 0.00000 -0.00006 -0.00006 -2.97171 D39 1.91862 0.00001 0.00000 -0.00007 -0.00007 1.91855 D40 -2.74006 0.00000 0.00000 0.00030 0.00030 -2.73976 D41 -0.01239 0.00000 0.00000 0.00002 0.00002 -0.01238 D42 0.90939 -0.00001 0.00000 -0.00080 -0.00080 0.90859 D43 3.05485 0.00000 0.00000 -0.00063 -0.00063 3.05422 D44 -1.23496 0.00000 0.00000 -0.00068 -0.00068 -1.23563 D45 3.08858 -0.00001 0.00000 -0.00091 -0.00091 3.08767 D46 -1.04915 0.00000 0.00000 -0.00074 -0.00074 -1.04989 D47 0.94424 0.00000 0.00000 -0.00079 -0.00079 0.94344 Item Value Threshold Converged? Maximum Force 0.000073 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.002175 0.001800 NO RMS Displacement 0.000496 0.001200 YES Predicted change in Energy=-1.018331D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.454656 -0.693737 0.239474 2 6 0 -0.390665 -1.409448 -0.505601 3 6 0 -1.261729 -0.702954 0.298069 4 6 0 -1.258715 0.708141 0.298167 5 6 0 -0.384782 1.411060 -0.505560 6 6 0 1.457572 0.688038 0.239245 7 1 0 -0.083735 -1.039892 -1.479064 8 1 0 -0.278177 -2.480117 -0.398098 9 1 0 1.299005 -1.245520 1.158658 10 1 0 1.972896 -1.251090 -0.530736 11 1 0 -1.835946 1.226605 1.063266 12 1 0 -0.079878 1.040407 -1.479256 13 1 0 -0.267783 2.481233 -0.397895 14 1 0 1.978361 1.242888 -0.531057 15 1 0 1.304379 1.240774 1.158277 16 1 0 -1.841324 -1.219070 1.062968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.114850 0.000000 3 C 2.717032 1.379772 0.000000 4 C 3.054683 2.425642 1.411098 0.000000 5 C 2.892884 2.820514 2.425677 1.379794 0.000000 6 C 1.381778 2.893134 3.054983 2.717001 2.114655 7 H 2.332347 1.085545 2.158564 2.755857 2.654337 8 H 2.569117 1.081916 2.147168 3.407526 3.894120 9 H 1.083324 2.377313 2.755422 3.331542 3.558396 10 H 1.082792 2.368994 3.383810 3.868976 3.556166 11 H 3.898000 3.391010 2.153705 1.089668 2.145021 12 H 2.883762 2.654503 2.755896 2.158539 1.085557 13 H 3.667898 3.894111 3.407542 2.147162 1.081921 14 H 2.149071 3.556378 3.869358 3.384114 2.369257 15 H 2.146885 3.558840 3.332108 2.755529 2.377103 16 H 3.437674 2.145009 1.089669 2.153717 3.391073 6 7 8 9 10 6 C 0.000000 7 H 2.883393 0.000000 8 H 3.668275 1.811228 0.000000 9 H 2.146884 2.985269 2.536774 0.000000 10 H 2.149103 2.274568 2.568157 1.818849 0.000000 11 H 3.437489 3.830234 4.278085 3.993547 4.815297 12 H 2.332630 2.080302 3.688132 3.753049 3.219399 13 H 2.568725 3.687970 4.961362 4.332017 4.355287 14 H 1.082795 3.219013 4.355504 3.083641 2.493984 15 H 1.083331 3.752848 4.332646 2.486300 3.083677 16 H 3.898500 3.095667 2.483623 3.141898 4.133908 11 12 13 14 15 11 H 0.000000 12 H 3.095620 0.000000 13 H 2.483590 1.811251 0.000000 14 H 4.134134 2.275176 2.568344 0.000000 15 H 3.141794 2.985447 2.536159 1.818820 0.000000 16 H 2.445681 3.830253 4.278131 4.815823 3.994417 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 -1.455697 -0.692431 -0.254180 2 6 0 0.381237 -1.409882 0.509709 3 6 0 1.261136 -0.704184 -0.284985 4 6 0 1.259441 0.706913 -0.285069 5 6 0 0.377989 1.410630 0.509699 6 6 0 -1.457325 0.689346 -0.253937 7 1 0 0.064710 -1.040061 1.479994 8 1 0 0.268855 -2.480444 0.401027 9 1 0 -1.291167 -1.244338 -1.171742 10 1 0 -1.982308 -1.249316 0.510671 11 1 0 1.844952 1.224854 -1.044206 12 1 0 0.062794 1.040240 1.480213 13 1 0 0.263096 2.480915 0.400877 14 1 0 -1.985447 1.244666 0.511016 15 1 0 -1.294222 1.241960 -1.171336 16 1 0 1.848043 -1.220825 -1.043932 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992190 3.8660815 2.4555874 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 144.0470556970 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: "\\icnas4.cc.ic.ac.uk\ns2214\Desktop\TS_COMP\Ex1\TS_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000013 -0.000020 -0.000785 Ang= -0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860211525 A.U. after 10 cycles NFock= 9 Conv=0.92D-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 0.000008968 0.000051123 0.000007679 2 6 -0.000036313 0.000014049 0.000011882 3 6 0.000031203 -0.000040321 -0.000019341 4 6 0.000031043 0.000046621 -0.000020891 5 6 -0.000041575 -0.000013112 0.000014501 6 6 0.000004200 -0.000059521 0.000011340 7 1 -0.000022416 -0.000003343 -0.000016734 8 1 -0.000000904 0.000002358 0.000005362 9 1 0.000009584 -0.000002528 -0.000000821 10 1 0.000018345 0.000002427 0.000012056 11 1 -0.000003829 0.000002588 -0.000004274 12 1 -0.000006981 0.000001365 -0.000004438 13 1 -0.000002403 -0.000000691 0.000001296 14 1 0.000002190 0.000000872 0.000003848 15 1 0.000011075 0.000000030 0.000001128 16 1 -0.000002188 -0.000001917 -0.000002593 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059521 RMS 0.000019605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000046244 RMS 0.000008826 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.08065 0.00249 0.00748 0.00903 0.01044 Eigenvalues --- 0.01310 0.01403 0.01566 0.01646 0.01906 Eigenvalues --- 0.02113 0.02454 0.02647 0.02897 0.03401 Eigenvalues --- 0.03525 0.04150 0.04645 0.05068 0.05515 Eigenvalues --- 0.05987 0.06190 0.06965 0.08143 0.09220 Eigenvalues --- 0.10752 0.10971 0.12152 0.21747 0.22624 Eigenvalues --- 0.24359 0.26075 0.26428 0.27097 0.27193 Eigenvalues --- 0.27308 0.27689 0.27892 0.39823 0.60256 Eigenvalues --- 0.61702 0.67850 Eigenvectors required to have negative eigenvalues: R13 R1 D37 D40 D25 1 -0.53855 -0.51394 0.21630 0.20131 -0.19252 D26 A34 D17 D22 R9 1 -0.17935 -0.16894 -0.15974 0.14998 -0.14028 RFO step: Lambda0=1.268158999D-08 Lambda=-5.99989250D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00016644 RMS(Int)= 0.00000003 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 3.99649 0.00001 0.00000 -0.00011 -0.00011 3.99637 R2 2.61118 -0.00005 0.00000 -0.00002 -0.00002 2.61116 R3 4.40750 0.00001 0.00000 0.00084 0.00084 4.40834 R4 2.04719 0.00000 0.00000 0.00001 0.00001 2.04719 R5 2.04618 0.00000 0.00000 0.00000 0.00000 2.04618 R6 2.60739 -0.00004 0.00000 -0.00001 -0.00001 2.60738 R7 2.05138 0.00000 0.00000 0.00002 0.00002 2.05141 R8 2.04453 0.00000 0.00000 0.00000 0.00000 2.04453 R9 2.66659 0.00002 0.00000 0.00002 0.00002 2.66661 R10 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R11 2.60743 -0.00005 0.00000 -0.00003 -0.00003 2.60740 R12 2.05917 0.00000 0.00000 0.00000 0.00000 2.05917 R13 3.99612 0.00002 0.00000 0.00004 0.00004 3.99616 R14 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R15 2.04453 0.00000 0.00000 0.00000 0.00000 2.04454 R16 4.40803 0.00001 0.00000 0.00016 0.00016 4.40819 R17 2.04619 0.00000 0.00000 0.00001 0.00001 2.04619 R18 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 R19 4.29831 0.00001 0.00000 0.00149 0.00149 4.29980 A1 1.91793 0.00000 0.00000 -0.00011 -0.00011 1.91782 A2 1.57198 0.00000 0.00000 0.00015 0.00015 1.57214 A3 1.56361 0.00000 0.00000 0.00022 0.00022 1.56383 A4 1.72105 0.00000 0.00000 -0.00016 -0.00016 1.72088 A5 2.10573 0.00000 0.00000 0.00000 0.00000 2.10573 A6 2.11018 0.00000 0.00000 -0.00001 -0.00001 2.11017 A7 2.04297 0.00000 0.00000 0.00010 0.00010 2.04307 A8 1.99340 0.00000 0.00000 -0.00010 -0.00010 1.99329 A9 1.74402 0.00000 0.00000 -0.00010 -0.00010 1.74392 A10 1.78153 0.00000 0.00000 -0.00020 -0.00020 1.78133 A11 2.12529 0.00000 0.00000 -0.00005 -0.00005 2.12524 A12 2.11119 0.00000 0.00000 -0.00002 -0.00002 2.11117 A13 1.97861 0.00000 0.00000 0.00000 0.00000 1.97861 A14 2.10683 0.00000 0.00000 0.00001 0.00001 2.10684 A15 2.09686 0.00000 0.00000 0.00000 0.00000 2.09686 A16 2.06546 0.00000 0.00000 0.00000 0.00000 2.06545 A17 2.10685 0.00000 0.00000 -0.00002 -0.00002 2.10684 A18 2.06544 0.00000 0.00000 0.00002 0.00002 2.06546 A19 2.09685 0.00000 0.00000 0.00001 0.00001 2.09686 A20 1.74414 0.00000 0.00000 -0.00006 -0.00006 1.74408 A21 2.12519 0.00000 0.00000 -0.00002 -0.00002 2.12518 A22 2.11114 0.00000 0.00000 -0.00003 -0.00003 2.11112 A23 1.78128 0.00000 0.00000 0.00010 0.00010 1.78138 A24 1.97863 0.00000 0.00000 0.00000 0.00000 1.97863 A25 1.91785 0.00000 0.00000 0.00012 0.00012 1.91797 A26 1.72115 0.00000 0.00000 0.00018 0.00018 1.72133 A27 2.11012 0.00000 0.00000 -0.00001 -0.00001 2.11011 A28 2.10572 0.00000 0.00000 0.00000 0.00000 2.10573 A29 1.56406 0.00000 0.00000 -0.00004 -0.00004 1.56402 A30 1.57194 0.00000 0.00000 0.00006 0.00006 1.57200 A31 1.28231 0.00000 0.00000 -0.00009 -0.00009 1.28221 A32 2.04285 0.00000 0.00000 0.00002 0.00002 2.04287 A33 1.99333 0.00000 0.00000 -0.00005 -0.00005 1.99328 A34 1.42039 0.00000 0.00000 -0.00053 -0.00053 1.41986 D1 -0.90898 0.00000 0.00000 -0.00028 -0.00028 -0.90926 D2 -3.08816 0.00000 0.00000 -0.00015 -0.00015 -3.08830 D3 1.23529 0.00000 0.00000 -0.00023 -0.00023 1.23506 D4 -0.94389 0.00000 0.00000 -0.00010 -0.00010 -0.94399 D5 -3.05450 0.00000 0.00000 -0.00034 -0.00034 -3.05484 D6 1.04951 0.00000 0.00000 -0.00021 -0.00021 1.04931 D7 0.00025 0.00000 0.00000 0.00024 0.00024 0.00049 D8 -0.45660 0.00000 0.00000 0.00021 0.00021 -0.45639 D9 -1.78021 0.00000 0.00000 0.00022 0.00022 -1.77999 D10 1.78849 0.00000 0.00000 0.00040 0.00040 1.78890 D11 0.45707 0.00000 0.00000 0.00011 0.00011 0.45718 D12 0.00022 0.00000 0.00000 0.00008 0.00008 0.00030 D13 -1.32339 0.00000 0.00000 0.00008 0.00008 -1.32331 D14 2.24531 0.00000 0.00000 0.00027 0.00027 2.24558 D15 -1.78811 0.00000 0.00000 0.00012 0.00012 -1.78799 D16 -2.24496 0.00000 0.00000 0.00009 0.00009 -2.24487 D17 2.71462 0.00000 0.00000 0.00010 0.00010 2.71471 D18 0.00014 0.00000 0.00000 0.00028 0.00028 0.00042 D19 1.78023 0.00000 0.00000 0.00044 0.00044 1.78067 D20 1.32337 0.00000 0.00000 0.00042 0.00042 1.32379 D21 -0.00024 0.00000 0.00000 0.00042 0.00042 0.00018 D22 -2.71471 0.00001 0.00000 0.00060 0.00060 -2.71411 D23 1.04050 0.00000 0.00000 0.00025 0.00025 1.04075 D24 -1.91887 0.00000 0.00000 0.00021 0.00021 -1.91866 D25 -0.58377 0.00000 0.00000 -0.00028 -0.00028 -0.58405 D26 2.74005 0.00000 0.00000 -0.00032 -0.00032 2.73973 D27 2.97167 0.00000 0.00000 -0.00008 -0.00008 2.97159 D28 0.01230 0.00000 0.00000 -0.00012 -0.00012 0.01219 D29 2.14194 0.00000 0.00000 0.00017 0.00017 2.14211 D30 -1.38474 0.00000 0.00000 -0.00002 -0.00002 -1.38475 D31 -0.39581 0.00000 0.00000 0.00002 0.00002 -0.39579 D32 0.00018 0.00000 0.00000 -0.00014 -0.00014 0.00004 D33 -2.96237 0.00000 0.00000 -0.00021 -0.00021 -2.96258 D34 2.96276 0.00000 0.00000 -0.00010 -0.00010 2.96266 D35 0.00021 0.00000 0.00000 -0.00017 -0.00017 0.00004 D36 -1.04079 0.00000 0.00000 0.00013 0.00013 -1.04066 D37 0.58409 0.00000 0.00000 0.00017 0.00017 0.58425 D38 -2.97171 0.00000 0.00000 0.00005 0.00005 -2.97166 D39 1.91855 0.00001 0.00000 0.00020 0.00020 1.91875 D40 -2.73976 0.00000 0.00000 0.00024 0.00024 -2.73952 D41 -0.01238 0.00000 0.00000 0.00012 0.00012 -0.01225 D42 0.90859 0.00000 0.00000 -0.00018 -0.00018 0.90842 D43 3.05422 0.00000 0.00000 -0.00018 -0.00018 3.05404 D44 -1.23563 0.00000 0.00000 -0.00023 -0.00023 -1.23586 D45 3.08767 0.00000 0.00000 -0.00019 -0.00019 3.08748 D46 -1.04989 0.00000 0.00000 -0.00019 -0.00019 -1.05008 D47 0.94344 0.00000 0.00000 -0.00024 -0.00024 0.94320 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000697 0.001800 YES RMS Displacement 0.000166 0.001200 YES Predicted change in Energy=-2.365871D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1148 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3818 -DE/DX = 0.0 ! ! R3 R(1,7) 2.3323 -DE/DX = 0.0 ! ! R4 R(1,9) 1.0833 -DE/DX = 0.0 ! ! R5 R(1,10) 1.0828 -DE/DX = 0.0 ! ! R6 R(2,3) 1.3798 -DE/DX = 0.0 ! ! R7 R(2,7) 1.0855 -DE/DX = 0.0 ! ! R8 R(2,8) 1.0819 -DE/DX = 0.0 ! ! R9 R(3,4) 1.4111 -DE/DX = 0.0 ! ! R10 R(3,16) 1.0897 -DE/DX = 0.0 ! ! R11 R(4,5) 1.3798 -DE/DX = 0.0 ! ! R12 R(4,11) 1.0897 -DE/DX = 0.0 ! ! R13 R(5,6) 2.1147 -DE/DX = 0.0 ! ! R14 R(5,12) 1.0856 -DE/DX = 0.0 ! ! R15 R(5,13) 1.0819 -DE/DX = 0.0 ! ! R16 R(6,12) 2.3326 -DE/DX = 0.0 ! ! R17 R(6,14) 1.0828 -DE/DX = 0.0 ! ! R18 R(6,15) 1.0833 -DE/DX = 0.0 ! ! R19 R(7,10) 2.2746 -DE/DX = 0.0 ! ! A1 A(2,1,6) 109.8893 -DE/DX = 0.0 ! ! A2 A(2,1,9) 90.068 -DE/DX = 0.0 ! ! A3 A(2,1,10) 89.5884 -DE/DX = 0.0 ! ! A4 A(6,1,7) 98.6086 -DE/DX = 0.0 ! ! A5 A(6,1,9) 120.6495 -DE/DX = 0.0 ! ! A6 A(6,1,10) 120.9044 -DE/DX = 0.0 ! ! A7 A(7,1,9) 117.0536 -DE/DX = 0.0 ! ! A8 A(9,1,10) 114.2132 -DE/DX = 0.0 ! ! A9 A(1,2,3) 99.9251 -DE/DX = 0.0 ! ! A10 A(1,2,8) 102.0741 -DE/DX = 0.0 ! ! A11 A(3,2,7) 121.7699 -DE/DX = 0.0 ! ! A12 A(3,2,8) 120.9624 -DE/DX = 0.0 ! ! A13 A(7,2,8) 113.3659 -DE/DX = 0.0 ! ! A14 A(2,3,4) 120.7123 -DE/DX = 0.0 ! ! A15 A(2,3,16) 120.1414 -DE/DX = 0.0 ! ! A16 A(4,3,16) 118.3419 -DE/DX = 0.0 ! ! A17 A(3,4,5) 120.7137 -DE/DX = 0.0 ! ! A18 A(3,4,11) 118.3409 -DE/DX = 0.0 ! ! A19 A(5,4,11) 120.1407 -DE/DX = 0.0 ! ! A20 A(4,5,6) 99.9318 -DE/DX = 0.0 ! ! A21 A(4,5,12) 121.7647 -DE/DX = 0.0 ! ! A22 A(4,5,13) 120.9597 -DE/DX = 0.0 ! ! A23 A(6,5,13) 102.0598 -DE/DX = 0.0 ! ! A24 A(12,5,13) 113.3669 -DE/DX = 0.0 ! ! A25 A(1,6,5) 109.8847 -DE/DX = 0.0 ! ! A26 A(1,6,12) 98.6149 -DE/DX = 0.0 ! ! A27 A(1,6,14) 120.901 -DE/DX = 0.0 ! ! A28 A(1,6,15) 120.6491 -DE/DX = 0.0 ! ! A29 A(5,6,14) 89.6142 -DE/DX = 0.0 ! ! A30 A(5,6,15) 90.0656 -DE/DX = 0.0 ! ! A31 A(12,6,14) 73.4707 -DE/DX = 0.0 ! ! A32 A(12,6,15) 117.0464 -DE/DX = 0.0 ! ! A33 A(14,6,15) 114.2095 -DE/DX = 0.0 ! ! A34 A(2,7,10) 81.3825 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -52.0807 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -176.9383 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) 70.7768 -DE/DX = 0.0 ! ! D4 D(9,1,2,8) -54.0808 -DE/DX = 0.0 ! ! D5 D(10,1,2,3) -175.0099 -DE/DX = 0.0 ! ! D6 D(10,1,2,8) 60.1326 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0144 -DE/DX = 0.0 ! ! D8 D(2,1,6,12) -26.1614 -DE/DX = 0.0 ! ! D9 D(2,1,6,14) -101.9986 -DE/DX = 0.0 ! ! D10 D(2,1,6,15) 102.4732 -DE/DX = 0.0 ! ! D11 D(7,1,6,5) 26.1882 -DE/DX = 0.0 ! ! D12 D(7,1,6,12) 0.0124 -DE/DX = 0.0 ! ! D13 D(7,1,6,14) -75.8248 -DE/DX = 0.0 ! ! D14 D(7,1,6,15) 128.647 -DE/DX = 0.0 ! ! D15 D(9,1,6,5) -102.4509 -DE/DX = 0.0 ! ! D16 D(9,1,6,12) -128.6267 -DE/DX = 0.0 ! ! D17 D(9,1,6,14) 155.5361 -DE/DX = 0.0 ! ! D18 D(9,1,6,15) 0.008 -DE/DX = 0.0 ! ! D19 D(10,1,6,5) 101.9995 -DE/DX = 0.0 ! ! D20 D(10,1,6,12) 75.8237 -DE/DX = 0.0 ! ! D21 D(10,1,6,14) -0.0135 -DE/DX = 0.0 ! ! D22 D(10,1,6,15) -155.5416 -DE/DX = 0.0 ! ! D23 D(1,2,3,4) 59.6164 -DE/DX = 0.0 ! ! D24 D(1,2,3,16) -109.943 -DE/DX = 0.0 ! ! D25 D(7,2,3,4) -33.4476 -DE/DX = 0.0 ! ! D26 D(7,2,3,16) 156.9931 -DE/DX = 0.0 ! ! D27 D(8,2,3,4) 170.2643 -DE/DX = 0.0 ! ! D28 D(8,2,3,16) 0.705 -DE/DX = 0.0 ! ! D29 D(3,2,7,10) 122.7242 -DE/DX = 0.0 ! ! D30 D(8,2,7,10) -79.3397 -DE/DX = 0.0 ! ! D31 D(10,2,7,1) -22.6781 -DE/DX = 0.0 ! ! D32 D(2,3,4,5) 0.0101 -DE/DX = 0.0 ! ! D33 D(2,3,4,11) -169.7313 -DE/DX = 0.0 ! ! D34 D(16,3,4,5) 169.7534 -DE/DX = 0.0 ! ! D35 D(16,3,4,11) 0.012 -DE/DX = 0.0 ! ! D36 D(3,4,5,6) -59.6327 -DE/DX = 0.0 ! ! D37 D(3,4,5,12) 33.4657 -DE/DX = 0.0 ! ! D38 D(3,4,5,13) -170.2665 -DE/DX = 0.0 ! ! D39 D(11,4,5,6) 109.9248 -DE/DX = 0.0 ! ! D40 D(11,4,5,12) -156.9768 -DE/DX = 0.0 ! ! D41 D(11,4,5,13) -0.7091 -DE/DX = 0.0 ! ! D42 D(4,5,6,1) 52.0584 -DE/DX = 0.0 ! ! D43 D(4,5,6,14) 174.9938 -DE/DX = 0.0 ! ! D44 D(4,5,6,15) -70.7965 -DE/DX = 0.0 ! ! D45 D(13,5,6,1) 176.9103 -DE/DX = 0.0 ! ! D46 D(13,5,6,14) -60.1542 -DE/DX = 0.0 ! ! D47 D(13,5,6,15) 54.0554 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.454656 -0.693737 0.239474 2 6 0 -0.390665 -1.409448 -0.505601 3 6 0 -1.261729 -0.702954 0.298069 4 6 0 -1.258715 0.708141 0.298167 5 6 0 -0.384782 1.411060 -0.505560 6 6 0 1.457572 0.688038 0.239245 7 1 0 -0.083735 -1.039892 -1.479064 8 1 0 -0.278177 -2.480117 -0.398098 9 1 0 1.299005 -1.245520 1.158658 10 1 0 1.972896 -1.251090 -0.530736 11 1 0 -1.835946 1.226605 1.063266 12 1 0 -0.079878 1.040407 -1.479256 13 1 0 -0.267783 2.481233 -0.397895 14 1 0 1.978361 1.242888 -0.531057 15 1 0 1.304379 1.240774 1.158277 16 1 0 -1.841324 -1.219070 1.062968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.114850 0.000000 3 C 2.717032 1.379772 0.000000 4 C 3.054683 2.425642 1.411098 0.000000 5 C 2.892884 2.820514 2.425677 1.379794 0.000000 6 C 1.381778 2.893134 3.054983 2.717001 2.114655 7 H 2.332347 1.085545 2.158564 2.755857 2.654337 8 H 2.569117 1.081916 2.147168 3.407526 3.894120 9 H 1.083324 2.377313 2.755422 3.331542 3.558396 10 H 1.082792 2.368994 3.383810 3.868976 3.556166 11 H 3.898000 3.391010 2.153705 1.089668 2.145021 12 H 2.883762 2.654503 2.755896 2.158539 1.085557 13 H 3.667898 3.894111 3.407542 2.147162 1.081921 14 H 2.149071 3.556378 3.869358 3.384114 2.369257 15 H 2.146885 3.558840 3.332108 2.755529 2.377103 16 H 3.437674 2.145009 1.089669 2.153717 3.391073 6 7 8 9 10 6 C 0.000000 7 H 2.883393 0.000000 8 H 3.668275 1.811228 0.000000 9 H 2.146884 2.985269 2.536774 0.000000 10 H 2.149103 2.274568 2.568157 1.818849 0.000000 11 H 3.437489 3.830234 4.278085 3.993547 4.815297 12 H 2.332630 2.080302 3.688132 3.753049 3.219399 13 H 2.568725 3.687970 4.961362 4.332017 4.355287 14 H 1.082795 3.219013 4.355504 3.083641 2.493984 15 H 1.083331 3.752848 4.332646 2.486300 3.083677 16 H 3.898500 3.095667 2.483623 3.141898 4.133908 11 12 13 14 15 11 H 0.000000 12 H 3.095620 0.000000 13 H 2.483590 1.811251 0.000000 14 H 4.134134 2.275176 2.568344 0.000000 15 H 3.141794 2.985447 2.536159 1.818820 0.000000 16 H 2.445681 3.830253 4.278131 4.815823 3.994417 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 -1.455697 -0.692431 -0.254180 2 6 0 0.381237 -1.409882 0.509709 3 6 0 1.261136 -0.704184 -0.284985 4 6 0 1.259441 0.706913 -0.285069 5 6 0 0.377989 1.410630 0.509699 6 6 0 -1.457325 0.689346 -0.253937 7 1 0 0.064710 -1.040061 1.479994 8 1 0 0.268855 -2.480444 0.401027 9 1 0 -1.291167 -1.244338 -1.171742 10 1 0 -1.982308 -1.249316 0.510671 11 1 0 1.844952 1.224854 -1.044206 12 1 0 0.062794 1.040240 1.480213 13 1 0 0.263096 2.480915 0.400877 14 1 0 -1.985447 1.244666 0.511016 15 1 0 -1.294222 1.241960 -1.171336 16 1 0 1.848043 -1.220825 -1.043932 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992190 3.8660815 2.4555874 ********************************************************************** 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 -- -1.05767 -0.95267 -0.92621 -0.80597 -0.75185 Alpha occ. eigenvalues -- -0.65649 -0.61927 -0.58827 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46227 -0.46106 -0.44024 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32534 Alpha virt. eigenvalues -- 0.01731 0.03067 0.09826 0.18494 0.19365 Alpha virt. eigenvalues -- 0.20969 0.21010 0.21629 0.21822 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23495 0.23825 0.23972 0.24446 Alpha virt. eigenvalues -- 0.24461 0.24928 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.280326 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.268509 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.153849 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153941 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.268418 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.280356 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.850782 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.865332 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856133 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862545 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.862493 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850797 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 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 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.865340 0.000000 0.000000 0.000000 14 H 0.000000 0.862547 0.000000 0.000000 15 H 0.000000 0.000000 0.856133 0.000000 16 H 0.000000 0.000000 0.000000 0.862498 Mulliken charges: 1 1 C -0.280326 2 C -0.268509 3 C -0.153849 4 C -0.153941 5 C -0.268418 6 C -0.280356 7 H 0.149218 8 H 0.134668 9 H 0.143867 10 H 0.137455 11 H 0.137507 12 H 0.149203 13 H 0.134660 14 H 0.137453 15 H 0.143867 16 H 0.137502 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000995 2 C 0.015377 3 C -0.016348 4 C -0.016434 5 C 0.015445 6 C 0.000964 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5316 Y= -0.0005 Z= 0.1478 Tot= 0.5517 N-N= 1.440470556970D+02 E-N=-2.461440146429D+02 KE=-2.102704429108D+01 1|1| IMPERIAL COLLEGE-CHWS-265|FTS|RPM6|ZDO|C6H10|NS2214|14-Mar-2017|0 ||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=u ltrafine||Title Card Required||0,1|C,1.4546558638,-0.6937373505,0.2394 74284|C,-0.3906654939,-1.409448132,-0.5056010186|C,-1.2617290676,-0.70 2953812,0.2980688135|C,-1.2587153348,0.7081410685,0.2981668434|C,-0.38 47824093,1.4110598265,-0.5055600156|C,1.4575723762,0.6880379053,0.2392 450363|H,-0.0837350746,-1.0398916731,-1.4790642009|H,-0.2781771202,-2. 4801173191,-0.3980975539|H,1.2990049393,-1.2455200255,1.1586584428|H,1 .972895654,-1.2510897048,-0.5307360574|H,-1.8359461007,1.22660455,1.06 32655251|H,-0.0798775914,1.0404071587,-1.4792564281|H,-0.267782647,2.4 81233416,-0.3978947796|H,1.9783607044,1.2428884393,-0.5310570949|H,1.3 043787139,1.2407740582,1.1582773284|H,-1.841324412,-1.2190704054,1.062 9678755||Version=EM64W-G09RevD.01|State=1-A|HF=0.1128602|RMSD=9.195e-0 09|RMSF=1.961e-005|Dipole=0.2085303,-0.0003879,-0.0602677|PG=C01 [X(C6 H10)]||@ I think that all right-thinking people in this country are sick and tired of being told that ordinary, decent people are fed up in this country with being sick and tired. I'm certainly not! But I'm sick and tired of being told that I am! -- Monty Python Job cpu time: 0 days 0 hours 0 minutes 20.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 14 13:51:56 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ns2214\Desktop\TS_COMP\Ex1\TS_optfreq.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.4546558638,-0.6937373505,0.239474284 C,0,-0.3906654939,-1.409448132,-0.5056010186 C,0,-1.2617290676,-0.702953812,0.2980688135 C,0,-1.2587153348,0.7081410685,0.2981668434 C,0,-0.3847824093,1.4110598265,-0.5055600156 C,0,1.4575723762,0.6880379053,0.2392450363 H,0,-0.0837350746,-1.0398916731,-1.4790642009 H,0,-0.2781771202,-2.4801173191,-0.3980975539 H,0,1.2990049393,-1.2455200255,1.1586584428 H,0,1.972895654,-1.2510897048,-0.5307360574 H,0,-1.8359461007,1.22660455,1.0632655251 H,0,-0.0798775914,1.0404071587,-1.4792564281 H,0,-0.267782647,2.481233416,-0.3978947796 H,0,1.9783607044,1.2428884393,-0.5310570949 H,0,1.3043787139,1.2407740582,1.1582773284 H,0,-1.841324412,-1.2190704054,1.0629678755 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1148 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3818 calculate D2E/DX2 analytically ! ! R3 R(1,7) 2.3323 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.0833 calculate D2E/DX2 analytically ! ! R5 R(1,10) 1.0828 calculate D2E/DX2 analytically ! ! R6 R(2,3) 1.3798 calculate D2E/DX2 analytically ! ! R7 R(2,7) 1.0855 calculate D2E/DX2 analytically ! ! R8 R(2,8) 1.0819 calculate D2E/DX2 analytically ! ! R9 R(3,4) 1.4111 calculate D2E/DX2 analytically ! ! R10 R(3,16) 1.0897 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.3798 calculate D2E/DX2 analytically ! ! R12 R(4,11) 1.0897 calculate D2E/DX2 analytically ! ! R13 R(5,6) 2.1147 calculate D2E/DX2 analytically ! ! R14 R(5,12) 1.0856 calculate D2E/DX2 analytically ! ! R15 R(5,13) 1.0819 calculate D2E/DX2 analytically ! ! R16 R(6,12) 2.3326 calculate D2E/DX2 analytically ! ! R17 R(6,14) 1.0828 calculate D2E/DX2 analytically ! ! R18 R(6,15) 1.0833 calculate D2E/DX2 analytically ! ! R19 R(7,10) 2.2746 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 109.8893 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 90.068 calculate D2E/DX2 analytically ! ! A3 A(2,1,10) 89.5884 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 98.6086 calculate D2E/DX2 analytically ! ! A5 A(6,1,9) 120.6495 calculate D2E/DX2 analytically ! ! A6 A(6,1,10) 120.9044 calculate D2E/DX2 analytically ! ! A7 A(7,1,9) 117.0536 calculate D2E/DX2 analytically ! ! A8 A(9,1,10) 114.2132 calculate D2E/DX2 analytically ! ! A9 A(1,2,3) 99.9251 calculate D2E/DX2 analytically ! ! A10 A(1,2,8) 102.0741 calculate D2E/DX2 analytically ! ! A11 A(3,2,7) 121.7699 calculate D2E/DX2 analytically ! ! A12 A(3,2,8) 120.9624 calculate D2E/DX2 analytically ! ! A13 A(7,2,8) 113.3659 calculate D2E/DX2 analytically ! ! A14 A(2,3,4) 120.7123 calculate D2E/DX2 analytically ! ! A15 A(2,3,16) 120.1414 calculate D2E/DX2 analytically ! ! A16 A(4,3,16) 118.3419 calculate D2E/DX2 analytically ! ! A17 A(3,4,5) 120.7137 calculate D2E/DX2 analytically ! ! A18 A(3,4,11) 118.3409 calculate D2E/DX2 analytically ! ! A19 A(5,4,11) 120.1407 calculate D2E/DX2 analytically ! ! A20 A(4,5,6) 99.9318 calculate D2E/DX2 analytically ! ! A21 A(4,5,12) 121.7647 calculate D2E/DX2 analytically ! ! A22 A(4,5,13) 120.9597 calculate D2E/DX2 analytically ! ! A23 A(6,5,13) 102.0598 calculate D2E/DX2 analytically ! ! A24 A(12,5,13) 113.3669 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 109.8847 calculate D2E/DX2 analytically ! ! A26 A(1,6,12) 98.6149 calculate D2E/DX2 analytically ! ! A27 A(1,6,14) 120.901 calculate D2E/DX2 analytically ! ! A28 A(1,6,15) 120.6491 calculate D2E/DX2 analytically ! ! A29 A(5,6,14) 89.6142 calculate D2E/DX2 analytically ! ! A30 A(5,6,15) 90.0656 calculate D2E/DX2 analytically ! ! A31 A(12,6,14) 73.4707 calculate D2E/DX2 analytically ! ! A32 A(12,6,15) 117.0464 calculate D2E/DX2 analytically ! ! A33 A(14,6,15) 114.2095 calculate D2E/DX2 analytically ! ! A34 A(2,7,10) 81.3825 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -52.0807 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -176.9383 calculate D2E/DX2 analytically ! ! D3 D(9,1,2,3) 70.7768 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,8) -54.0808 calculate D2E/DX2 analytically ! ! D5 D(10,1,2,3) -175.0099 calculate D2E/DX2 analytically ! ! D6 D(10,1,2,8) 60.1326 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0144 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,12) -26.1614 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,14) -101.9986 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,15) 102.4732 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,5) 26.1882 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,12) 0.0124 calculate D2E/DX2 analytically ! ! D13 D(7,1,6,14) -75.8248 calculate D2E/DX2 analytically ! ! D14 D(7,1,6,15) 128.647 calculate D2E/DX2 analytically ! ! D15 D(9,1,6,5) -102.4509 calculate D2E/DX2 analytically ! ! D16 D(9,1,6,12) -128.6267 calculate D2E/DX2 analytically ! ! D17 D(9,1,6,14) 155.5361 calculate D2E/DX2 analytically ! ! D18 D(9,1,6,15) 0.008 calculate D2E/DX2 analytically ! ! D19 D(10,1,6,5) 101.9995 calculate D2E/DX2 analytically ! ! D20 D(10,1,6,12) 75.8237 calculate D2E/DX2 analytically ! ! D21 D(10,1,6,14) -0.0135 calculate D2E/DX2 analytically ! ! D22 D(10,1,6,15) -155.5416 calculate D2E/DX2 analytically ! ! D23 D(1,2,3,4) 59.6164 calculate D2E/DX2 analytically ! ! D24 D(1,2,3,16) -109.943 calculate D2E/DX2 analytically ! ! D25 D(7,2,3,4) -33.4476 calculate D2E/DX2 analytically ! ! D26 D(7,2,3,16) 156.9931 calculate D2E/DX2 analytically ! ! D27 D(8,2,3,4) 170.2643 calculate D2E/DX2 analytically ! ! D28 D(8,2,3,16) 0.705 calculate D2E/DX2 analytically ! ! D29 D(3,2,7,10) 122.7242 calculate D2E/DX2 analytically ! ! D30 D(8,2,7,10) -79.3397 calculate D2E/DX2 analytically ! ! D31 D(10,2,7,1) -22.6781 calculate D2E/DX2 analytically ! ! D32 D(2,3,4,5) 0.0101 calculate D2E/DX2 analytically ! ! D33 D(2,3,4,11) -169.7313 calculate D2E/DX2 analytically ! ! D34 D(16,3,4,5) 169.7534 calculate D2E/DX2 analytically ! ! D35 D(16,3,4,11) 0.012 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,6) -59.6327 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,12) 33.4657 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,13) -170.2665 calculate D2E/DX2 analytically ! ! D39 D(11,4,5,6) 109.9248 calculate D2E/DX2 analytically ! ! D40 D(11,4,5,12) -156.9768 calculate D2E/DX2 analytically ! ! D41 D(11,4,5,13) -0.7091 calculate D2E/DX2 analytically ! ! D42 D(4,5,6,1) 52.0584 calculate D2E/DX2 analytically ! ! D43 D(4,5,6,14) 174.9938 calculate D2E/DX2 analytically ! ! D44 D(4,5,6,15) -70.7965 calculate D2E/DX2 analytically ! ! D45 D(13,5,6,1) 176.9103 calculate D2E/DX2 analytically ! ! D46 D(13,5,6,14) -60.1542 calculate D2E/DX2 analytically ! ! D47 D(13,5,6,15) 54.0554 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.454656 -0.693737 0.239474 2 6 0 -0.390665 -1.409448 -0.505601 3 6 0 -1.261729 -0.702954 0.298069 4 6 0 -1.258715 0.708141 0.298167 5 6 0 -0.384782 1.411060 -0.505560 6 6 0 1.457572 0.688038 0.239245 7 1 0 -0.083735 -1.039892 -1.479064 8 1 0 -0.278177 -2.480117 -0.398098 9 1 0 1.299005 -1.245520 1.158658 10 1 0 1.972896 -1.251090 -0.530736 11 1 0 -1.835946 1.226605 1.063266 12 1 0 -0.079878 1.040407 -1.479256 13 1 0 -0.267783 2.481233 -0.397895 14 1 0 1.978361 1.242888 -0.531057 15 1 0 1.304379 1.240774 1.158277 16 1 0 -1.841324 -1.219070 1.062968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.114850 0.000000 3 C 2.717032 1.379772 0.000000 4 C 3.054683 2.425642 1.411098 0.000000 5 C 2.892884 2.820514 2.425677 1.379794 0.000000 6 C 1.381778 2.893134 3.054983 2.717001 2.114655 7 H 2.332347 1.085545 2.158564 2.755857 2.654337 8 H 2.569117 1.081916 2.147168 3.407526 3.894120 9 H 1.083324 2.377313 2.755422 3.331542 3.558396 10 H 1.082792 2.368994 3.383810 3.868976 3.556166 11 H 3.898000 3.391010 2.153705 1.089668 2.145021 12 H 2.883762 2.654503 2.755896 2.158539 1.085557 13 H 3.667898 3.894111 3.407542 2.147162 1.081921 14 H 2.149071 3.556378 3.869358 3.384114 2.369257 15 H 2.146885 3.558840 3.332108 2.755529 2.377103 16 H 3.437674 2.145009 1.089669 2.153717 3.391073 6 7 8 9 10 6 C 0.000000 7 H 2.883393 0.000000 8 H 3.668275 1.811228 0.000000 9 H 2.146884 2.985269 2.536774 0.000000 10 H 2.149103 2.274568 2.568157 1.818849 0.000000 11 H 3.437489 3.830234 4.278085 3.993547 4.815297 12 H 2.332630 2.080302 3.688132 3.753049 3.219399 13 H 2.568725 3.687970 4.961362 4.332017 4.355287 14 H 1.082795 3.219013 4.355504 3.083641 2.493984 15 H 1.083331 3.752848 4.332646 2.486300 3.083677 16 H 3.898500 3.095667 2.483623 3.141898 4.133908 11 12 13 14 15 11 H 0.000000 12 H 3.095620 0.000000 13 H 2.483590 1.811251 0.000000 14 H 4.134134 2.275176 2.568344 0.000000 15 H 3.141794 2.985447 2.536159 1.818820 0.000000 16 H 2.445681 3.830253 4.278131 4.815823 3.994417 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 -1.455697 -0.692431 -0.254180 2 6 0 0.381237 -1.409882 0.509709 3 6 0 1.261136 -0.704184 -0.284985 4 6 0 1.259441 0.706913 -0.285069 5 6 0 0.377989 1.410630 0.509699 6 6 0 -1.457325 0.689346 -0.253937 7 1 0 0.064710 -1.040061 1.479994 8 1 0 0.268855 -2.480444 0.401027 9 1 0 -1.291167 -1.244338 -1.171742 10 1 0 -1.982308 -1.249316 0.510671 11 1 0 1.844952 1.224854 -1.044206 12 1 0 0.062794 1.040240 1.480213 13 1 0 0.263096 2.480915 0.400877 14 1 0 -1.985447 1.244666 0.511016 15 1 0 -1.294222 1.241960 -1.171336 16 1 0 1.848043 -1.220825 -1.043932 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992190 3.8660815 2.4555874 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 144.0470556970 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: "\\icnas4.cc.ic.ac.uk\ns2214\Desktop\TS_COMP\Ex1\TS_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860211525 A.U. after 2 cycles NFock= 1 Conv=0.26D-08 -V/T= 1.0054 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.53D-01 Max=3.92D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.29D-02 Max=2.20D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=4.89D-03 Max=3.27D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.42D-04 Max=8.91D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.67D-04 Max=1.21D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.69D-05 Max=1.10D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.45D-06 Max=1.11D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=3.51D-07 Max=1.95D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 20 RMS=4.20D-08 Max=3.60D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=7.81D-09 Max=9.42D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 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 -- -1.05767 -0.95267 -0.92621 -0.80597 -0.75185 Alpha occ. eigenvalues -- -0.65649 -0.61927 -0.58827 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46227 -0.46106 -0.44024 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32534 Alpha virt. eigenvalues -- 0.01731 0.03067 0.09826 0.18494 0.19365 Alpha virt. eigenvalues -- 0.20969 0.21010 0.21629 0.21822 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23495 0.23825 0.23972 0.24446 Alpha virt. eigenvalues -- 0.24461 0.24928 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.280326 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.268509 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.153849 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153941 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.268418 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.280356 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.850782 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.865332 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856133 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862545 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.862493 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850797 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 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 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.865340 0.000000 0.000000 0.000000 14 H 0.000000 0.862547 0.000000 0.000000 15 H 0.000000 0.000000 0.856133 0.000000 16 H 0.000000 0.000000 0.000000 0.862498 Mulliken charges: 1 1 C -0.280326 2 C -0.268509 3 C -0.153849 4 C -0.153941 5 C -0.268418 6 C -0.280356 7 H 0.149218 8 H 0.134668 9 H 0.143867 10 H 0.137455 11 H 0.137507 12 H 0.149203 13 H 0.134660 14 H 0.137453 15 H 0.143867 16 H 0.137502 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000995 2 C 0.015377 3 C -0.016348 4 C -0.016434 5 C 0.015445 6 C 0.000964 APT charges: 1 1 C -0.303736 2 C -0.219887 3 C -0.194227 4 C -0.194492 5 C -0.219685 6 C -0.303819 7 H 0.122235 8 H 0.154952 9 H 0.135712 10 H 0.150703 11 H 0.154285 12 H 0.122221 13 H 0.154944 14 H 0.150714 15 H 0.135731 16 H 0.154274 Sum of APT charges = -0.00008 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.017321 2 C 0.057299 3 C -0.039953 4 C -0.040207 5 C 0.057480 6 C -0.017374 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5316 Y= -0.0005 Z= 0.1478 Tot= 0.5517 N-N= 1.440470556970D+02 E-N=-2.461440146431D+02 KE=-2.102704429083D+01 Exact polarizability: 62.759 -0.007 67.157 -6.718 -0.009 33.556 Approx polarizability: 52.476 -0.010 60.151 -7.647 -0.009 24.970 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -948.4424 -3.5776 -1.5260 -0.1221 -0.0062 1.9219 Low frequencies --- 5.5162 145.1301 200.5562 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5151942 4.9007923 3.6316684 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 -- -948.4424 145.1299 200.5562 Red. masses -- 6.8315 2.0456 4.7242 Frc consts -- 3.6206 0.0254 0.1120 IR Inten -- 15.7416 0.5780 2.1962 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 6 0.33 -0.09 0.09 0.07 -0.05 -0.05 0.24 -0.15 0.10 3 6 -0.03 -0.11 0.04 0.01 0.02 -0.05 0.12 -0.08 0.06 4 6 -0.03 0.11 0.04 -0.01 0.02 0.05 -0.12 -0.08 -0.06 5 6 0.33 0.09 0.09 -0.07 -0.05 0.05 -0.24 -0.15 -0.10 6 6 -0.31 -0.14 -0.12 0.07 0.04 -0.16 0.01 0.21 0.09 7 1 -0.25 0.07 -0.17 0.10 -0.12 -0.02 0.03 -0.10 0.01 8 1 0.10 -0.06 0.07 0.06 -0.04 -0.14 0.26 -0.14 0.10 9 1 0.19 -0.05 0.08 -0.20 -0.21 0.29 0.17 0.30 -0.09 10 1 0.19 -0.05 0.08 -0.02 0.28 0.37 0.09 0.09 -0.12 11 1 -0.10 -0.05 -0.13 0.00 0.08 0.10 -0.22 -0.04 -0.12 12 1 -0.25 -0.07 -0.17 -0.10 -0.12 0.02 -0.03 -0.10 -0.01 13 1 0.10 0.06 0.07 -0.06 -0.04 0.14 -0.26 -0.14 -0.10 14 1 0.19 0.05 0.08 0.02 0.28 -0.37 -0.09 0.09 0.12 15 1 0.19 0.05 0.08 0.20 -0.21 -0.30 -0.17 0.30 0.09 16 1 -0.10 0.05 -0.13 0.00 0.08 -0.10 0.22 -0.04 0.12 4 5 6 A A A Frequencies -- 272.3463 355.0752 406.8804 Red. masses -- 2.6566 2.7483 2.0297 Frc consts -- 0.1161 0.2042 0.1980 IR Inten -- 0.4121 0.6348 1.2533 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 6 0.03 0.07 0.16 -0.02 0.22 0.01 0.05 -0.01 0.06 3 6 -0.14 0.00 -0.09 0.13 0.00 -0.04 -0.11 -0.03 -0.12 4 6 -0.14 0.00 -0.09 0.13 0.00 -0.04 0.11 -0.03 0.12 5 6 0.03 -0.07 0.16 -0.02 -0.22 0.01 -0.05 -0.01 -0.06 6 6 0.10 0.00 -0.07 -0.11 0.00 0.00 -0.11 0.03 -0.02 7 1 0.12 0.22 0.14 -0.02 0.47 -0.07 0.28 0.02 0.13 8 1 0.03 0.06 0.35 -0.09 0.21 0.26 -0.06 0.00 0.09 9 1 0.20 0.00 -0.06 -0.09 -0.01 0.01 0.18 0.06 0.01 10 1 0.03 -0.01 -0.13 -0.09 -0.01 0.01 0.17 -0.03 0.01 11 1 -0.33 0.04 -0.21 0.19 0.11 0.10 0.39 0.01 0.36 12 1 0.13 -0.22 0.14 -0.02 -0.47 -0.07 -0.29 0.02 -0.13 13 1 0.03 -0.06 0.35 -0.09 -0.21 0.26 0.06 0.00 -0.09 14 1 0.03 0.01 -0.13 -0.09 0.01 0.01 -0.17 -0.03 -0.01 15 1 0.20 0.00 -0.06 -0.09 0.01 0.01 -0.18 0.06 -0.01 16 1 -0.33 -0.04 -0.21 0.19 -0.11 0.10 -0.39 0.01 -0.36 7 8 9 A A A Frequencies -- 467.5448 592.4215 662.0148 Red. masses -- 3.6317 2.3565 1.0869 Frc consts -- 0.4677 0.4873 0.2807 IR Inten -- 3.5613 3.2303 5.9855 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 6 -0.09 -0.02 -0.08 -0.03 -0.09 0.07 0.01 -0.01 -0.01 3 6 0.08 -0.04 0.07 -0.12 0.13 0.13 0.00 0.00 -0.02 4 6 -0.08 -0.04 -0.07 0.12 0.13 -0.13 0.00 0.00 -0.02 5 6 0.09 -0.02 0.08 0.03 -0.09 -0.07 0.01 0.01 -0.01 6 6 -0.27 0.07 -0.11 -0.01 0.00 0.00 -0.02 0.00 0.05 7 1 -0.01 -0.13 0.00 -0.10 -0.48 0.17 -0.02 -0.02 -0.02 8 1 -0.09 -0.02 -0.17 0.14 -0.08 -0.30 0.02 -0.01 -0.02 9 1 0.29 0.05 0.11 0.04 0.01 0.00 0.47 0.08 0.08 10 1 0.29 0.06 0.14 0.00 0.00 -0.01 -0.41 -0.08 -0.29 11 1 -0.25 -0.07 -0.22 0.22 0.05 -0.08 0.03 0.00 0.01 12 1 0.01 -0.13 0.00 0.10 -0.48 -0.17 -0.02 0.02 -0.02 13 1 0.09 -0.02 0.17 -0.14 -0.08 0.30 0.02 0.01 -0.02 14 1 -0.30 0.06 -0.14 0.00 0.00 0.01 -0.41 0.08 -0.29 15 1 -0.29 0.05 -0.11 -0.04 0.01 0.00 0.47 -0.07 0.08 16 1 0.25 -0.07 0.22 -0.22 0.04 0.08 0.03 0.00 0.01 10 11 12 A A A Frequencies -- 712.9444 796.7982 863.1699 Red. masses -- 1.1619 1.2234 1.0314 Frc consts -- 0.3479 0.4576 0.4527 IR Inten -- 23.7885 0.0022 9.0551 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 6 0.00 0.04 0.02 0.02 0.03 0.03 0.00 0.00 0.00 3 6 0.05 0.01 0.03 0.07 -0.02 0.03 -0.01 0.00 0.00 4 6 0.05 -0.01 0.03 -0.07 -0.02 -0.03 -0.01 0.00 0.00 5 6 0.01 -0.04 0.02 -0.02 0.03 -0.03 0.00 0.00 0.00 6 6 -0.03 0.00 -0.02 0.02 -0.01 0.01 -0.01 0.00 0.03 7 1 0.29 -0.16 0.18 0.36 -0.14 0.20 0.02 0.01 0.01 8 1 -0.32 0.10 -0.31 -0.40 0.11 -0.33 0.00 0.00 0.00 9 1 0.01 0.02 -0.02 -0.03 0.02 -0.03 -0.04 0.42 -0.26 10 1 -0.04 -0.01 -0.04 -0.06 -0.02 -0.04 0.22 -0.42 -0.16 11 1 -0.28 -0.03 -0.24 0.05 -0.01 0.06 0.03 0.00 0.03 12 1 0.29 0.16 0.18 -0.36 -0.14 -0.20 0.02 -0.01 0.01 13 1 -0.32 -0.10 -0.31 0.40 0.11 0.33 0.00 0.00 0.00 14 1 -0.04 0.01 -0.04 0.06 -0.02 0.04 0.22 0.42 -0.16 15 1 0.01 -0.02 -0.02 0.03 0.02 0.03 -0.04 -0.42 -0.26 16 1 -0.28 0.02 -0.24 -0.05 -0.01 -0.06 0.03 0.00 0.03 13 14 15 A A A Frequencies -- 898.0350 924.2218 927.0827 Red. masses -- 1.2696 1.1337 1.0662 Frc consts -- 0.6033 0.5706 0.5399 IR Inten -- 8.8628 26.8042 0.8779 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 6 0.03 0.01 0.05 -0.01 0.04 -0.01 0.00 0.00 0.00 3 6 -0.01 0.04 -0.04 0.04 0.02 0.04 0.01 0.00 -0.01 4 6 -0.01 -0.04 -0.04 0.04 -0.02 0.04 -0.01 0.00 0.01 5 6 0.03 -0.01 0.05 -0.01 -0.04 -0.01 0.00 0.00 0.00 6 6 -0.05 0.04 -0.03 0.00 0.01 0.01 0.01 0.00 -0.05 7 1 0.27 -0.26 0.21 -0.27 -0.11 -0.05 -0.04 -0.01 -0.02 8 1 0.32 -0.02 -0.06 0.45 -0.03 0.03 0.01 0.00 -0.02 9 1 -0.24 -0.01 -0.07 -0.10 0.02 -0.03 0.46 -0.02 0.13 10 1 -0.21 0.03 -0.10 -0.07 -0.02 -0.05 -0.45 0.02 -0.25 11 1 0.20 0.06 0.19 -0.34 -0.02 -0.27 0.00 0.02 0.03 12 1 0.27 0.26 0.21 -0.27 0.11 -0.05 0.04 -0.01 0.02 13 1 0.32 0.02 -0.06 0.45 0.03 0.03 -0.01 0.00 0.02 14 1 -0.21 -0.03 -0.10 -0.07 0.02 -0.05 0.45 0.02 0.25 15 1 -0.23 0.01 -0.07 -0.09 -0.02 -0.03 -0.46 -0.02 -0.13 16 1 0.20 -0.06 0.19 -0.34 0.02 -0.27 0.00 0.02 -0.03 16 17 18 A A A Frequencies -- 954.6888 973.5479 1035.6161 Red. masses -- 1.3242 1.4214 1.1318 Frc consts -- 0.7111 0.7937 0.7152 IR Inten -- 5.4536 2.0742 0.7619 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 6 -0.01 -0.10 -0.03 -0.02 0.02 -0.02 0.03 0.03 0.02 3 6 0.04 -0.02 0.03 0.10 -0.02 0.08 -0.01 -0.02 -0.02 4 6 0.04 0.02 0.03 -0.10 -0.02 -0.08 0.01 -0.02 0.02 5 6 -0.01 0.10 -0.03 0.02 0.02 0.02 -0.03 0.03 -0.02 6 6 -0.02 0.03 -0.01 -0.01 0.00 0.00 0.04 0.00 0.02 7 1 0.31 0.23 -0.01 -0.20 0.00 -0.07 -0.39 0.02 -0.12 8 1 -0.04 -0.11 0.42 0.17 -0.01 0.05 -0.19 0.08 -0.27 9 1 -0.21 0.02 -0.07 -0.04 -0.01 0.00 0.29 -0.10 0.10 10 1 -0.21 0.02 -0.10 0.00 0.02 0.01 0.28 -0.05 0.16 11 1 -0.10 -0.11 -0.17 0.48 0.03 0.42 0.03 -0.07 0.00 12 1 0.31 -0.23 -0.01 0.20 0.00 0.07 0.39 0.02 0.12 13 1 -0.04 0.11 0.42 -0.17 -0.01 -0.05 0.19 0.08 0.27 14 1 -0.21 -0.02 -0.10 0.00 0.02 -0.01 -0.28 -0.05 -0.16 15 1 -0.21 -0.02 -0.07 0.04 -0.01 0.00 -0.29 -0.10 -0.10 16 1 -0.10 0.11 -0.17 -0.48 0.03 -0.42 -0.03 -0.07 0.00 19 20 21 A A A Frequencies -- 1047.8359 1092.3081 1092.6849 Red. masses -- 1.4826 1.2136 1.3312 Frc consts -- 0.9591 0.8531 0.9364 IR Inten -- 10.1547 111.2895 2.2560 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.01 0.05 -0.01 0.02 -0.08 0.01 -0.02 2 6 -0.01 -0.10 -0.04 0.06 -0.02 0.05 -0.06 0.03 -0.03 3 6 -0.01 0.06 0.07 0.00 -0.01 -0.02 0.01 -0.02 0.00 4 6 0.01 0.06 -0.07 0.00 0.02 -0.02 -0.01 -0.02 -0.01 5 6 0.01 -0.10 0.04 0.05 0.02 0.05 0.06 0.03 0.04 6 6 0.03 0.00 0.01 0.04 0.01 0.02 0.09 0.01 0.02 7 1 0.15 0.31 -0.10 -0.34 0.06 -0.12 0.31 -0.13 0.14 8 1 -0.39 -0.05 0.28 -0.27 0.04 -0.15 0.31 -0.03 0.09 9 1 0.20 -0.04 0.05 -0.38 0.08 -0.11 0.33 -0.01 0.06 10 1 0.13 -0.02 0.08 -0.32 0.08 -0.16 0.25 -0.09 0.12 11 1 0.04 0.20 0.06 0.00 0.06 0.01 0.00 -0.07 -0.04 12 1 -0.15 0.31 0.10 -0.31 -0.05 -0.10 -0.34 -0.14 -0.15 13 1 0.39 -0.05 -0.28 -0.24 -0.04 -0.15 -0.33 -0.03 -0.10 14 1 -0.13 -0.02 -0.08 -0.29 -0.07 -0.15 -0.28 -0.10 -0.14 15 1 -0.20 -0.04 -0.05 -0.35 -0.08 -0.10 -0.36 -0.02 -0.07 16 1 -0.04 0.20 -0.06 0.00 -0.05 0.00 0.00 -0.08 0.04 22 23 24 A A A Frequencies -- 1132.4330 1176.4487 1247.8456 Red. masses -- 1.4926 1.2991 1.1550 Frc consts -- 1.1278 1.0594 1.0597 IR Inten -- 0.3242 3.2342 0.8775 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 6 0.01 0.00 0.00 -0.03 -0.04 0.02 0.05 0.00 -0.05 3 6 0.00 0.00 0.00 0.06 -0.07 -0.04 -0.01 0.03 0.02 4 6 0.00 0.00 0.00 0.06 0.07 -0.04 0.01 0.03 -0.02 5 6 -0.01 0.00 0.00 -0.03 0.04 0.02 -0.05 0.00 0.05 6 6 0.05 0.00 -0.14 -0.01 0.00 0.00 -0.01 0.00 0.00 7 1 -0.07 0.04 -0.04 -0.04 -0.17 0.05 0.12 0.20 -0.10 8 1 -0.03 0.00 -0.02 -0.04 -0.06 0.14 0.03 0.01 -0.08 9 1 -0.03 0.44 -0.17 0.04 0.00 0.01 -0.01 -0.01 0.01 10 1 0.14 -0.46 -0.12 0.05 -0.01 0.03 -0.04 0.00 -0.03 11 1 0.01 0.01 0.01 -0.20 0.60 0.13 0.26 -0.55 -0.21 12 1 0.07 0.04 0.04 -0.04 0.17 0.05 -0.12 0.20 0.10 13 1 0.03 0.00 0.02 -0.04 0.06 0.14 -0.03 0.01 0.08 14 1 -0.14 -0.46 0.12 0.05 0.01 0.03 0.04 0.00 0.03 15 1 0.03 0.44 0.17 0.04 0.00 0.01 0.01 -0.01 -0.01 16 1 -0.01 0.01 -0.01 -0.20 -0.60 0.13 -0.26 -0.55 0.21 25 26 27 A A A Frequencies -- 1298.0741 1306.1319 1324.1665 Red. masses -- 1.1635 1.0428 1.1123 Frc consts -- 1.1551 1.0481 1.1491 IR Inten -- 4.1913 0.3222 23.8683 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 6 0.02 -0.01 -0.03 0.00 0.01 -0.01 0.00 0.00 0.00 3 6 -0.04 0.04 0.05 -0.01 0.00 0.01 0.00 0.00 0.00 4 6 -0.04 -0.04 0.05 -0.01 0.00 0.01 0.00 0.00 0.00 5 6 0.02 0.01 -0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 6 6 0.01 0.00 0.00 0.00 -0.04 0.00 -0.01 0.07 0.00 7 1 0.19 0.42 -0.12 0.04 -0.02 0.01 0.01 -0.02 0.01 8 1 0.16 0.01 -0.30 0.04 0.00 0.02 -0.01 0.00 0.02 9 1 -0.02 -0.01 0.00 0.11 0.44 -0.22 -0.15 -0.41 0.26 10 1 -0.03 0.00 -0.02 -0.08 0.43 0.23 0.07 -0.39 -0.29 11 1 -0.19 0.30 0.16 0.00 0.01 0.01 0.00 0.01 0.00 12 1 0.19 -0.42 -0.12 0.04 0.02 0.01 -0.01 -0.02 -0.01 13 1 0.16 -0.01 -0.30 0.04 0.00 0.02 0.01 0.00 -0.02 14 1 -0.03 0.00 -0.02 -0.08 -0.43 0.23 -0.07 -0.39 0.28 15 1 -0.02 0.01 0.00 0.11 -0.44 -0.22 0.15 -0.41 -0.26 16 1 -0.18 -0.30 0.16 0.00 -0.01 0.01 0.00 0.01 0.00 28 29 30 A A A Frequencies -- 1328.2307 1388.6984 1443.9520 Red. masses -- 1.1035 2.1698 3.9007 Frc consts -- 1.1470 2.4654 4.7918 IR Inten -- 9.6805 15.5384 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 0.26 0.03 2 6 -0.03 -0.02 0.03 0.10 0.07 -0.12 -0.03 0.08 -0.06 3 6 -0.02 -0.03 0.03 -0.07 0.12 0.06 -0.05 -0.21 0.04 4 6 0.02 -0.03 -0.03 -0.07 -0.12 0.07 -0.05 0.21 0.04 5 6 0.03 -0.02 -0.03 0.10 -0.07 -0.12 -0.03 -0.08 -0.06 6 6 0.00 0.00 0.00 0.02 -0.04 0.01 0.07 -0.26 0.03 7 1 0.15 0.44 -0.09 -0.01 -0.32 0.01 0.25 -0.08 0.09 8 1 0.26 0.00 -0.42 -0.25 0.06 0.41 0.24 0.02 -0.05 9 1 0.00 -0.02 0.01 -0.08 -0.03 0.02 -0.30 -0.06 0.12 10 1 0.00 0.00 -0.01 -0.05 -0.02 -0.08 -0.14 -0.04 -0.31 11 1 -0.06 0.17 0.05 -0.15 0.18 0.18 0.09 -0.03 0.01 12 1 -0.15 0.44 0.09 -0.01 0.32 0.01 0.25 0.08 0.09 13 1 -0.26 -0.01 0.42 -0.25 -0.06 0.41 0.24 -0.02 -0.05 14 1 0.00 0.00 0.01 -0.05 0.02 -0.08 -0.14 0.04 -0.31 15 1 0.00 -0.02 -0.01 -0.08 0.03 0.02 -0.30 0.05 0.12 16 1 0.06 0.17 -0.05 -0.15 -0.18 0.18 0.09 0.03 0.01 31 32 33 A A A Frequencies -- 1605.8394 1609.6521 2704.6882 Red. masses -- 8.9514 7.0473 1.0872 Frc consts -- 13.6001 10.7582 4.6859 IR Inten -- 1.6023 0.1674 0.7454 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.39 0.00 -0.01 0.01 -0.01 0.02 0.00 -0.05 2 6 -0.12 -0.15 0.13 -0.20 -0.19 0.20 0.00 0.01 0.01 3 6 0.14 0.35 -0.12 0.25 0.21 -0.23 0.00 0.00 0.00 4 6 0.14 -0.35 -0.12 -0.25 0.21 0.23 0.00 0.00 0.00 5 6 -0.12 0.15 0.13 0.20 -0.18 -0.20 0.00 0.01 -0.01 6 6 -0.01 -0.39 -0.01 0.01 0.01 0.01 -0.02 0.00 0.05 7 1 -0.11 0.13 0.01 -0.09 0.16 0.09 0.05 -0.05 -0.14 8 1 -0.05 -0.09 0.05 0.02 -0.16 -0.09 -0.01 -0.08 0.00 9 1 -0.08 0.00 0.19 0.00 -0.02 0.02 -0.06 0.26 0.39 10 1 0.11 0.00 -0.18 0.06 -0.03 0.02 -0.24 -0.27 0.33 11 1 -0.01 -0.02 -0.07 0.08 -0.37 0.00 0.02 0.02 -0.03 12 1 -0.11 -0.14 0.02 0.09 0.16 -0.09 -0.05 -0.05 0.14 13 1 -0.05 0.10 0.04 -0.02 -0.16 0.09 0.01 -0.08 0.00 14 1 0.11 0.01 -0.18 -0.05 -0.03 -0.02 0.24 -0.27 -0.33 15 1 -0.08 0.00 0.19 0.00 -0.02 -0.01 0.06 0.26 -0.39 16 1 -0.01 0.03 -0.07 -0.08 -0.37 0.00 -0.02 0.02 0.03 34 35 36 A A A Frequencies -- 2708.7059 2711.7498 2735.8135 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7091 4.7169 4.8809 IR Inten -- 26.4348 10.0245 86.9708 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 6 0.01 -0.04 -0.04 0.01 -0.04 -0.04 0.00 0.00 0.00 3 6 -0.01 0.00 0.01 -0.01 0.01 0.01 0.00 0.00 0.00 4 6 -0.01 0.00 0.01 0.01 0.01 -0.01 0.00 0.00 0.00 5 6 0.01 0.04 -0.04 -0.01 -0.04 0.04 0.00 0.00 0.00 6 6 0.00 0.00 0.00 -0.01 0.00 0.01 -0.03 0.00 0.06 7 1 -0.18 0.16 0.52 -0.17 0.16 0.49 0.01 -0.01 -0.03 8 1 0.05 0.35 0.01 0.05 0.37 0.01 -0.01 -0.06 0.00 9 1 0.00 -0.02 -0.02 -0.02 0.07 0.10 0.06 -0.27 -0.39 10 1 0.03 0.03 -0.04 -0.06 -0.07 0.09 0.24 0.29 -0.34 11 1 0.09 0.08 -0.11 -0.11 -0.10 0.14 -0.02 -0.02 0.02 12 1 -0.18 -0.16 0.53 0.16 0.16 -0.49 0.01 0.01 -0.03 13 1 0.05 -0.36 0.01 -0.05 0.37 -0.01 -0.01 0.06 0.00 14 1 0.03 -0.03 -0.04 0.06 -0.07 -0.09 0.24 -0.29 -0.34 15 1 0.00 0.02 -0.02 0.01 0.07 -0.10 0.06 0.27 -0.39 16 1 0.09 -0.08 -0.11 0.11 -0.10 -0.14 -0.02 0.02 0.02 37 38 39 A A A Frequencies -- 2752.0812 2758.4244 2762.5902 Red. masses -- 1.0730 1.0529 1.0516 Frc consts -- 4.7882 4.7202 4.7288 IR Inten -- 65.8986 90.6845 28.0759 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 6 0.00 -0.02 -0.01 0.00 0.02 0.00 -0.01 -0.03 0.02 3 6 0.03 -0.03 -0.03 -0.01 0.01 0.02 0.00 0.00 0.00 4 6 -0.03 -0.03 0.03 -0.01 -0.01 0.02 0.00 0.00 0.00 5 6 0.00 -0.02 0.01 0.00 -0.02 0.00 0.01 -0.03 -0.02 6 6 0.00 0.00 0.00 -0.01 0.03 -0.01 -0.01 0.02 0.00 7 1 -0.04 0.03 0.11 -0.02 0.04 0.07 0.10 -0.13 -0.32 8 1 0.02 0.16 0.01 -0.03 -0.28 -0.03 0.06 0.50 0.05 9 1 -0.01 0.02 0.04 -0.07 0.21 0.36 0.04 -0.13 -0.21 10 1 0.01 0.01 -0.02 0.19 0.20 -0.28 -0.11 -0.12 0.16 11 1 0.37 0.32 -0.47 0.16 0.14 -0.20 -0.02 -0.01 0.02 12 1 0.04 0.03 -0.11 -0.02 -0.04 0.07 -0.10 -0.13 0.32 13 1 -0.02 0.16 -0.01 -0.04 0.28 -0.03 -0.06 0.50 -0.05 14 1 -0.01 0.01 0.02 0.19 -0.20 -0.28 0.11 -0.12 -0.16 15 1 0.01 0.02 -0.04 -0.07 -0.21 0.36 -0.04 -0.13 0.21 16 1 -0.37 0.32 0.47 0.16 -0.14 -0.20 0.02 -0.01 -0.02 40 41 42 A A A Frequencies -- 2763.7506 2771.6691 2774.1255 Red. masses -- 1.0706 1.0499 1.0525 Frc consts -- 4.8182 4.7522 4.7721 IR Inten -- 118.1539 24.7805 141.0257 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 6 0.01 0.00 -0.02 -0.01 -0.03 0.02 0.01 0.01 -0.01 3 6 0.03 -0.02 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 4 6 0.03 0.02 -0.04 0.00 0.01 0.00 0.00 0.00 0.00 5 6 0.01 0.00 -0.02 -0.01 0.03 0.02 -0.01 0.01 0.01 6 6 0.00 0.01 0.00 -0.01 0.02 0.00 -0.01 0.04 0.00 7 1 -0.07 0.07 0.20 0.09 -0.12 -0.29 -0.06 0.07 0.19 8 1 -0.01 -0.10 -0.01 0.06 0.51 0.05 -0.03 -0.26 -0.03 9 1 -0.03 0.10 0.17 -0.04 0.12 0.20 0.07 -0.22 -0.37 10 1 0.07 0.07 -0.11 0.12 0.13 -0.18 -0.21 -0.22 0.31 11 1 -0.34 -0.29 0.42 -0.04 -0.03 0.04 0.04 0.03 -0.05 12 1 -0.07 -0.07 0.20 0.09 0.12 -0.29 0.06 0.07 -0.19 13 1 -0.01 0.10 -0.01 0.06 -0.51 0.05 0.03 -0.26 0.03 14 1 0.07 -0.07 -0.11 0.12 -0.13 -0.18 0.21 -0.22 -0.31 15 1 -0.03 -0.10 0.16 -0.04 -0.12 0.20 -0.07 -0.22 0.37 16 1 -0.34 0.29 0.42 -0.04 0.03 0.04 -0.04 0.03 0.05 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 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 -- 410.24127 466.81406 734.95294 X 0.99964 -0.00050 -0.02686 Y 0.00049 1.00000 -0.00004 Z 0.02686 0.00002 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21113 0.18554 0.11785 Rotational constants (GHZ): 4.39922 3.86608 2.45559 1 imaginary frequencies ignored. Zero-point vibrational energy 339296.7 (Joules/Mol) 81.09385 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.81 288.56 391.85 510.87 585.41 (Kelvin) 672.69 852.36 952.49 1025.77 1146.41 1241.91 1292.07 1329.75 1333.86 1373.58 1400.72 1490.02 1507.60 1571.59 1572.13 1629.32 1692.65 1795.37 1867.64 1879.23 1905.18 1911.03 1998.02 2077.52 2310.44 2315.93 3891.44 3897.22 3901.60 3936.22 3959.63 3968.75 3974.75 3976.42 3987.81 3991.34 Zero-point correction= 0.129231 (Hartree/Particle) Thermal correction to Energy= 0.135649 Thermal correction to Enthalpy= 0.136593 Thermal correction to Gibbs Free Energy= 0.099767 Sum of electronic and zero-point Energies= 0.242091 Sum of electronic and thermal Energies= 0.248509 Sum of electronic and thermal Enthalpies= 0.249454 Sum of electronic and thermal Free Energies= 0.212627 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.121 24.776 77.507 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.445 Vibrational 83.344 18.814 11.932 Vibration 1 0.617 1.908 2.735 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 0.744 Vibration 7 0.950 1.048 0.463 Q Log10(Q) Ln(Q) Total Bot 0.128930D-45 -45.889646 -105.664814 Total V=0 0.356852D+14 13.552488 31.205758 Vib (Bot) 0.328465D-58 -58.483511 -134.663260 Vib (Bot) 1 0.139909D+01 0.145845 0.335821 Vib (Bot) 2 0.994000D+00 -0.002614 -0.006018 Vib (Bot) 3 0.708765D+00 -0.149498 -0.344231 Vib (Bot) 4 0.517887D+00 -0.285765 -0.657998 Vib (Bot) 5 0.435839D+00 -0.360674 -0.830483 Vib (Bot) 6 0.361511D+00 -0.441878 -1.017462 Vib (Bot) 7 0.254012D+00 -0.595145 -1.370372 Vib (V=0) 0.909124D+01 0.958623 2.207312 Vib (V=0) 1 0.198575D+01 0.297924 0.685996 Vib (V=0) 2 0.161267D+01 0.207546 0.477892 Vib (V=0) 3 0.136738D+01 0.135889 0.312897 Vib (V=0) 4 0.121987D+01 0.086312 0.198741 Vib (V=0) 5 0.116329D+01 0.065688 0.151253 Vib (V=0) 6 0.111700D+01 0.048054 0.110647 Vib (V=0) 7 0.106082D+01 0.025643 0.059045 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134297D+06 5.128068 11.807813 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008972 0.000051129 0.000007681 2 6 -0.000036319 0.000014048 0.000011882 3 6 0.000031205 -0.000040326 -0.000019344 4 6 0.000031044 0.000046626 -0.000020891 5 6 -0.000041581 -0.000013113 0.000014501 6 6 0.000004204 -0.000059525 0.000011341 7 1 -0.000022415 -0.000003343 -0.000016733 8 1 -0.000000904 0.000002358 0.000005361 9 1 0.000009583 -0.000002529 -0.000000821 10 1 0.000018345 0.000002427 0.000012055 11 1 -0.000003829 0.000002588 -0.000004274 12 1 -0.000006980 0.000001365 -0.000004438 13 1 -0.000002402 -0.000000690 0.000001297 14 1 0.000002190 0.000000872 0.000003848 15 1 0.000011074 0.000000030 0.000001127 16 1 -0.000002188 -0.000001917 -0.000002593 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059525 RMS 0.000019607 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000046247 RMS 0.000008827 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 --- -0.09124 0.00170 0.00617 0.00756 0.01017 Eigenvalues --- 0.01265 0.01523 0.01646 0.01868 0.02075 Eigenvalues --- 0.02120 0.02504 0.02571 0.02887 0.03275 Eigenvalues --- 0.03912 0.04373 0.04589 0.05189 0.05637 Eigenvalues --- 0.06096 0.06207 0.07404 0.08460 0.09962 Eigenvalues --- 0.10826 0.10938 0.12413 0.21568 0.22382 Eigenvalues --- 0.24254 0.26004 0.26470 0.27012 0.27046 Eigenvalues --- 0.27211 0.27700 0.27803 0.39975 0.54368 Eigenvalues --- 0.55829 0.63937 Eigenvectors required to have negative eigenvalues: R13 R1 D37 D40 D25 1 -0.56895 -0.51710 0.21242 0.19257 -0.17262 A34 R9 D26 R2 R11 1 -0.16543 -0.15598 -0.15450 0.15392 0.13777 Angle between quadratic step and forces= 73.53 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00019495 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.99649 0.00001 0.00000 -0.00023 -0.00023 3.99626 R2 2.61118 -0.00005 0.00000 -0.00004 -0.00004 2.61114 R3 4.40750 0.00001 0.00000 0.00089 0.00089 4.40839 R4 2.04719 0.00000 0.00000 0.00001 0.00001 2.04720 R5 2.04618 0.00000 0.00000 0.00001 0.00001 2.04619 R6 2.60739 -0.00004 0.00000 -0.00001 -0.00001 2.60738 R7 2.05138 0.00000 0.00000 0.00002 0.00002 2.05141 R8 2.04453 0.00000 0.00000 0.00001 0.00001 2.04454 R9 2.66659 0.00002 0.00000 0.00002 0.00002 2.66661 R10 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R11 2.60743 -0.00005 0.00000 -0.00005 -0.00005 2.60738 R12 2.05917 0.00000 0.00000 0.00000 0.00000 2.05918 R13 3.99612 0.00002 0.00000 0.00014 0.00014 3.99626 R14 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R15 2.04453 0.00000 0.00000 0.00000 0.00000 2.04454 R16 4.40803 0.00001 0.00000 0.00035 0.00035 4.40839 R17 2.04619 0.00000 0.00000 0.00000 0.00000 2.04619 R18 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 R19 4.29831 0.00001 0.00000 0.00156 0.00156 4.29987 A1 1.91793 0.00000 0.00000 -0.00003 -0.00003 1.91790 A2 1.57198 0.00000 0.00000 0.00010 0.00010 1.57209 A3 1.56361 0.00000 0.00000 0.00039 0.00039 1.56401 A4 1.72105 0.00000 0.00000 0.00008 0.00008 1.72113 A5 2.10573 0.00000 0.00000 0.00001 0.00001 2.10574 A6 2.11018 0.00000 0.00000 -0.00005 -0.00005 2.11013 A7 2.04297 0.00000 0.00000 -0.00001 -0.00001 2.04297 A8 1.99340 0.00000 0.00000 -0.00015 -0.00015 1.99325 A9 1.74402 0.00000 0.00000 -0.00001 -0.00001 1.74401 A10 1.78153 0.00000 0.00000 -0.00019 -0.00019 1.78134 A11 2.12529 0.00000 0.00000 -0.00008 -0.00008 2.12521 A12 2.11119 0.00000 0.00000 -0.00007 -0.00007 2.11113 A13 1.97861 0.00000 0.00000 0.00001 0.00001 1.97862 A14 2.10683 0.00000 0.00000 0.00001 0.00001 2.10684 A15 2.09686 0.00000 0.00000 -0.00001 -0.00001 2.09686 A16 2.06546 0.00000 0.00000 0.00000 0.00000 2.06545 A17 2.10685 0.00000 0.00000 -0.00001 -0.00001 2.10684 A18 2.06544 0.00000 0.00000 0.00002 0.00002 2.06545 A19 2.09685 0.00000 0.00000 0.00000 0.00000 2.09686 A20 1.74414 0.00000 0.00000 -0.00013 -0.00013 1.74401 A21 2.12519 0.00000 0.00000 0.00001 0.00001 2.12521 A22 2.11114 0.00000 0.00000 -0.00002 -0.00002 2.11113 A23 1.78128 0.00000 0.00000 0.00006 0.00006 1.78134 A24 1.97863 0.00000 0.00000 -0.00001 -0.00001 1.97862 A25 1.91785 0.00000 0.00000 0.00005 0.00005 1.91790 A26 1.72115 0.00000 0.00000 -0.00002 -0.00002 1.72113 A27 2.11012 0.00000 0.00000 0.00001 0.00001 2.11013 A28 2.10572 0.00000 0.00000 0.00002 0.00002 2.10574 A29 1.56406 0.00000 0.00000 -0.00006 -0.00006 1.56401 A30 1.57194 0.00000 0.00000 0.00014 0.00014 1.57209 A31 1.28231 0.00000 0.00000 0.00005 0.00005 1.28235 A32 2.04285 0.00000 0.00000 0.00012 0.00012 2.04296 A33 1.99333 0.00000 0.00000 -0.00009 -0.00009 1.99325 A34 1.42039 0.00000 0.00000 -0.00045 -0.00045 1.41994 D1 -0.90898 0.00000 0.00000 0.00016 0.00016 -0.90882 D2 -3.08816 0.00000 0.00000 0.00030 0.00030 -3.08785 D3 1.23529 0.00000 0.00000 0.00020 0.00020 1.23549 D4 -0.94389 0.00000 0.00000 0.00035 0.00035 -0.94354 D5 -3.05450 0.00000 0.00000 0.00005 0.00005 -3.05445 D6 1.04951 0.00000 0.00000 0.00020 0.00020 1.04971 D7 0.00025 0.00000 0.00000 -0.00025 -0.00025 0.00000 D8 -0.45660 0.00000 0.00000 -0.00017 -0.00017 -0.45678 D9 -1.78021 0.00000 0.00000 -0.00022 -0.00022 -1.78043 D10 1.78849 0.00000 0.00000 -0.00003 -0.00003 1.78847 D11 0.45707 0.00000 0.00000 -0.00029 -0.00029 0.45678 D12 0.00022 0.00000 0.00000 -0.00022 -0.00022 0.00000 D13 -1.32339 0.00000 0.00000 -0.00026 -0.00026 -1.32365 D14 2.24531 0.00000 0.00000 -0.00007 -0.00007 2.24525 D15 -1.78811 0.00000 0.00000 -0.00036 -0.00036 -1.78847 D16 -2.24496 0.00000 0.00000 -0.00029 -0.00029 -2.24525 D17 2.71462 0.00000 0.00000 -0.00033 -0.00033 2.71429 D18 0.00014 0.00000 0.00000 -0.00014 -0.00014 0.00000 D19 1.78023 0.00000 0.00000 0.00020 0.00020 1.78043 D20 1.32337 0.00000 0.00000 0.00028 0.00028 1.32365 D21 -0.00024 0.00000 0.00000 0.00024 0.00024 0.00000 D22 -2.71471 0.00001 0.00000 0.00042 0.00042 -2.71429 D23 1.04050 0.00000 0.00000 0.00019 0.00019 1.04069 D24 -1.91887 0.00000 0.00000 0.00015 0.00015 -1.91871 D25 -0.58377 0.00000 0.00000 -0.00048 -0.00048 -0.58425 D26 2.74005 0.00000 0.00000 -0.00052 -0.00052 2.73953 D27 2.97167 0.00000 0.00000 -0.00008 -0.00008 2.97159 D28 0.01230 0.00000 0.00000 -0.00011 -0.00011 0.01219 D29 2.14194 0.00000 0.00000 0.00020 0.00020 2.14214 D30 -1.38474 0.00000 0.00000 -0.00019 -0.00019 -1.38493 D31 -0.39581 0.00000 0.00000 0.00014 0.00014 -0.39566 D32 0.00018 0.00000 0.00000 -0.00018 -0.00018 0.00000 D33 -2.96237 0.00000 0.00000 -0.00024 -0.00024 -2.96261 D34 2.96276 0.00000 0.00000 -0.00014 -0.00014 2.96261 D35 0.00021 0.00000 0.00000 -0.00021 -0.00021 0.00000 D36 -1.04079 0.00000 0.00000 0.00010 0.00010 -1.04069 D37 0.58409 0.00000 0.00000 0.00016 0.00016 0.58425 D38 -2.97171 0.00000 0.00000 0.00012 0.00012 -2.97159 D39 1.91855 0.00001 0.00000 0.00017 0.00017 1.91871 D40 -2.73976 0.00000 0.00000 0.00023 0.00023 -2.73953 D41 -0.01238 0.00000 0.00000 0.00019 0.00019 -0.01219 D42 0.90859 0.00000 0.00000 0.00023 0.00023 0.90882 D43 3.05422 0.00000 0.00000 0.00023 0.00023 3.05445 D44 -1.23563 0.00000 0.00000 0.00014 0.00014 -1.23549 D45 3.08767 0.00000 0.00000 0.00018 0.00018 3.08785 D46 -1.04989 0.00000 0.00000 0.00018 0.00018 -1.04971 D47 0.94344 0.00000 0.00000 0.00009 0.00009 0.94354 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000962 0.001800 YES RMS Displacement 0.000195 0.001200 YES Predicted change in Energy=-3.185376D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1148 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3818 -DE/DX = 0.0 ! ! R3 R(1,7) 2.3323 -DE/DX = 0.0 ! ! R4 R(1,9) 1.0833 -DE/DX = 0.0 ! ! R5 R(1,10) 1.0828 -DE/DX = 0.0 ! ! R6 R(2,3) 1.3798 -DE/DX = 0.0 ! ! R7 R(2,7) 1.0855 -DE/DX = 0.0 ! ! R8 R(2,8) 1.0819 -DE/DX = 0.0 ! ! R9 R(3,4) 1.4111 -DE/DX = 0.0 ! ! R10 R(3,16) 1.0897 -DE/DX = 0.0 ! ! R11 R(4,5) 1.3798 -DE/DX = 0.0 ! ! R12 R(4,11) 1.0897 -DE/DX = 0.0 ! ! R13 R(5,6) 2.1147 -DE/DX = 0.0 ! ! R14 R(5,12) 1.0856 -DE/DX = 0.0 ! ! R15 R(5,13) 1.0819 -DE/DX = 0.0 ! ! R16 R(6,12) 2.3326 -DE/DX = 0.0 ! ! R17 R(6,14) 1.0828 -DE/DX = 0.0 ! ! R18 R(6,15) 1.0833 -DE/DX = 0.0 ! ! R19 R(7,10) 2.2746 -DE/DX = 0.0 ! ! A1 A(2,1,6) 109.8893 -DE/DX = 0.0 ! ! A2 A(2,1,9) 90.068 -DE/DX = 0.0 ! ! A3 A(2,1,10) 89.5884 -DE/DX = 0.0 ! ! A4 A(6,1,7) 98.6086 -DE/DX = 0.0 ! ! A5 A(6,1,9) 120.6495 -DE/DX = 0.0 ! ! A6 A(6,1,10) 120.9044 -DE/DX = 0.0 ! ! A7 A(7,1,9) 117.0536 -DE/DX = 0.0 ! ! A8 A(9,1,10) 114.2132 -DE/DX = 0.0 ! ! A9 A(1,2,3) 99.9251 -DE/DX = 0.0 ! ! A10 A(1,2,8) 102.0741 -DE/DX = 0.0 ! ! A11 A(3,2,7) 121.7699 -DE/DX = 0.0 ! ! A12 A(3,2,8) 120.9624 -DE/DX = 0.0 ! ! A13 A(7,2,8) 113.3659 -DE/DX = 0.0 ! ! A14 A(2,3,4) 120.7123 -DE/DX = 0.0 ! ! A15 A(2,3,16) 120.1414 -DE/DX = 0.0 ! ! A16 A(4,3,16) 118.3419 -DE/DX = 0.0 ! ! A17 A(3,4,5) 120.7137 -DE/DX = 0.0 ! ! A18 A(3,4,11) 118.3409 -DE/DX = 0.0 ! ! A19 A(5,4,11) 120.1407 -DE/DX = 0.0 ! ! A20 A(4,5,6) 99.9318 -DE/DX = 0.0 ! ! A21 A(4,5,12) 121.7647 -DE/DX = 0.0 ! ! A22 A(4,5,13) 120.9597 -DE/DX = 0.0 ! ! A23 A(6,5,13) 102.0598 -DE/DX = 0.0 ! ! A24 A(12,5,13) 113.3669 -DE/DX = 0.0 ! ! A25 A(1,6,5) 109.8847 -DE/DX = 0.0 ! ! A26 A(1,6,12) 98.6149 -DE/DX = 0.0 ! ! A27 A(1,6,14) 120.901 -DE/DX = 0.0 ! ! A28 A(1,6,15) 120.6491 -DE/DX = 0.0 ! ! A29 A(5,6,14) 89.6142 -DE/DX = 0.0 ! ! A30 A(5,6,15) 90.0656 -DE/DX = 0.0 ! ! A31 A(12,6,14) 73.4707 -DE/DX = 0.0 ! ! A32 A(12,6,15) 117.0464 -DE/DX = 0.0 ! ! A33 A(14,6,15) 114.2095 -DE/DX = 0.0 ! ! A34 A(2,7,10) 81.3825 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -52.0807 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -176.9383 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) 70.7768 -DE/DX = 0.0 ! ! D4 D(9,1,2,8) -54.0808 -DE/DX = 0.0 ! ! D5 D(10,1,2,3) -175.0099 -DE/DX = 0.0 ! ! D6 D(10,1,2,8) 60.1326 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0144 -DE/DX = 0.0 ! ! D8 D(2,1,6,12) -26.1614 -DE/DX = 0.0 ! ! D9 D(2,1,6,14) -101.9986 -DE/DX = 0.0 ! ! D10 D(2,1,6,15) 102.4732 -DE/DX = 0.0 ! ! D11 D(7,1,6,5) 26.1882 -DE/DX = 0.0 ! ! D12 D(7,1,6,12) 0.0124 -DE/DX = 0.0 ! ! D13 D(7,1,6,14) -75.8248 -DE/DX = 0.0 ! ! D14 D(7,1,6,15) 128.647 -DE/DX = 0.0 ! ! D15 D(9,1,6,5) -102.4509 -DE/DX = 0.0 ! ! D16 D(9,1,6,12) -128.6267 -DE/DX = 0.0 ! ! D17 D(9,1,6,14) 155.5361 -DE/DX = 0.0 ! ! D18 D(9,1,6,15) 0.008 -DE/DX = 0.0 ! ! D19 D(10,1,6,5) 101.9995 -DE/DX = 0.0 ! ! D20 D(10,1,6,12) 75.8237 -DE/DX = 0.0 ! ! D21 D(10,1,6,14) -0.0135 -DE/DX = 0.0 ! ! D22 D(10,1,6,15) -155.5416 -DE/DX = 0.0 ! ! D23 D(1,2,3,4) 59.6164 -DE/DX = 0.0 ! ! D24 D(1,2,3,16) -109.943 -DE/DX = 0.0 ! ! D25 D(7,2,3,4) -33.4476 -DE/DX = 0.0 ! ! D26 D(7,2,3,16) 156.9931 -DE/DX = 0.0 ! ! D27 D(8,2,3,4) 170.2643 -DE/DX = 0.0 ! ! D28 D(8,2,3,16) 0.705 -DE/DX = 0.0 ! ! D29 D(3,2,7,10) 122.7242 -DE/DX = 0.0 ! ! D30 D(8,2,7,10) -79.3397 -DE/DX = 0.0 ! ! D31 D(10,2,7,1) -22.6781 -DE/DX = 0.0 ! ! D32 D(2,3,4,5) 0.0101 -DE/DX = 0.0 ! ! D33 D(2,3,4,11) -169.7313 -DE/DX = 0.0 ! ! D34 D(16,3,4,5) 169.7534 -DE/DX = 0.0 ! ! D35 D(16,3,4,11) 0.012 -DE/DX = 0.0 ! ! D36 D(3,4,5,6) -59.6327 -DE/DX = 0.0 ! ! D37 D(3,4,5,12) 33.4657 -DE/DX = 0.0 ! ! D38 D(3,4,5,13) -170.2665 -DE/DX = 0.0 ! ! D39 D(11,4,5,6) 109.9248 -DE/DX = 0.0 ! ! D40 D(11,4,5,12) -156.9768 -DE/DX = 0.0 ! ! D41 D(11,4,5,13) -0.7091 -DE/DX = 0.0 ! ! D42 D(4,5,6,1) 52.0584 -DE/DX = 0.0 ! ! D43 D(4,5,6,14) 174.9938 -DE/DX = 0.0 ! ! D44 D(4,5,6,15) -70.7965 -DE/DX = 0.0 ! ! D45 D(13,5,6,1) 176.9103 -DE/DX = 0.0 ! ! D46 D(13,5,6,14) -60.1542 -DE/DX = 0.0 ! ! D47 D(13,5,6,15) 54.0554 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-265|Freq|RPM6|ZDO|C6H10|NS2214|14-Mar-2017| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Titl e Card Required||0,1|C,1.4546558638,-0.6937373505,0.239474284|C,-0.390 6654939,-1.409448132,-0.5056010186|C,-1.2617290676,-0.702953812,0.2980 688135|C,-1.2587153348,0.7081410685,0.2981668434|C,-0.3847824093,1.411 0598265,-0.5055600156|C,1.4575723762,0.6880379053,0.2392450363|H,-0.08 37350746,-1.0398916731,-1.4790642009|H,-0.2781771202,-2.4801173191,-0. 3980975539|H,1.2990049393,-1.2455200255,1.1586584428|H,1.972895654,-1. 2510897048,-0.5307360574|H,-1.8359461007,1.22660455,1.0632655251|H,-0. 0798775914,1.0404071587,-1.4792564281|H,-0.267782647,2.481233416,-0.39 78947796|H,1.9783607044,1.2428884393,-0.5310570949|H,1.3043787139,1.24 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1,0.00000334,0.00001673,0.00000090,-0.00000236,-0.00000536,-0.00000958 ,0.00000253,0.00000082,-0.00001834,-0.00000243,-0.00001205,0.00000383, -0.00000259,0.00000427,0.00000698,-0.00000136,0.00000444,0.00000240,0. 00000069,-0.00000130,-0.00000219,-0.00000087,-0.00000385,-0.00001107,- 0.00000003,-0.00000113,0.00000219,0.00000192,0.00000259|||@ I think that all right-thinking people in this country are sick and tired of being told that ordinary, decent people are fed up in this country with being sick and tired. I'm certainly not! But I'm sick and tired of being told that I am! -- Monty Python 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 Mar 14 13:52:00 2017.