Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3480. 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 10-Feb-2018 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\new-exercise1\product- new-ts1.chk Default route: MaxDisk=10GB -------------------------------------------------------------------- # opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.25437 0.71741 0.29324 C 0.42612 1.42617 -0.51547 C -1.49676 0.68103 0.25325 C -1.49906 -0.67589 0.25298 C 0.42047 -1.42741 -0.51552 C 1.25151 -0.722 0.29328 H 1.82681 1.21056 1.07913 H 0.31598 2.49844 -0.42205 H -1.27832 1.25241 1.14692 H -1.283 -1.24824 1.14662 H 0.30614 -2.49924 -0.42233 H 1.82179 -1.21743 1.07926 H 0.03082 -1.03425 -1.4487 H -1.95957 -1.25013 -0.54075 H -1.955 1.25736 -0.54025 H 0.03442 1.03462 -1.44842 Add virtual bond connecting atoms C2 and C3 Dist= 4.16D+00. Add virtual bond connecting atoms C5 and C4 Dist= 4.16D+00. Add virtual bond connecting atoms H13 and C4 Dist= 4.38D+00. Add virtual bond connecting atoms H13 and H14 Dist= 4.15D+00. Add virtual bond connecting atoms H16 and C3 Dist= 4.38D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3573 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4394 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0902 calculate D2E/DX2 analytically ! ! R4 R(2,3) 2.2008 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0819 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.085 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3569 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.083 calculate D2E/DX2 analytically ! ! R9 R(3,15) 1.0825 calculate D2E/DX2 analytically ! ! R10 R(3,16) 2.3163 calculate D2E/DX2 analytically ! ! R11 R(4,5) 2.2 calculate D2E/DX2 analytically ! ! R12 R(4,10) 1.083 calculate D2E/DX2 analytically ! ! R13 R(4,13) 2.3162 calculate D2E/DX2 analytically ! ! R14 R(4,14) 1.0825 calculate D2E/DX2 analytically ! ! R15 R(5,6) 1.3573 calculate D2E/DX2 analytically ! ! R16 R(5,11) 1.0819 calculate D2E/DX2 analytically ! ! R17 R(5,13) 1.085 calculate D2E/DX2 analytically ! ! R18 R(6,12) 1.0902 calculate D2E/DX2 analytically ! ! R19 R(13,14) 2.1983 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 121.3976 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.9107 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 116.9609 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 98.525 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 121.8823 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 122.9688 calculate D2E/DX2 analytically ! ! A7 A(3,2,8) 102.5003 calculate D2E/DX2 analytically ! ! A8 A(8,2,16) 113.2756 calculate D2E/DX2 analytically ! ! A9 A(2,3,4) 109.8762 calculate D2E/DX2 analytically ! ! A10 A(2,3,9) 86.1797 calculate D2E/DX2 analytically ! ! A11 A(2,3,15) 86.1909 calculate D2E/DX2 analytically ! ! A12 A(4,3,9) 121.8769 calculate D2E/DX2 analytically ! ! A13 A(4,3,15) 122.1103 calculate D2E/DX2 analytically ! ! A14 A(4,3,16) 98.8374 calculate D2E/DX2 analytically ! ! A15 A(9,3,15) 114.1663 calculate D2E/DX2 analytically ! ! A16 A(9,3,16) 113.1016 calculate D2E/DX2 analytically ! ! A17 A(15,3,16) 70.1259 calculate D2E/DX2 analytically ! ! A18 A(3,4,5) 109.8882 calculate D2E/DX2 analytically ! ! A19 A(3,4,10) 121.8701 calculate D2E/DX2 analytically ! ! A20 A(3,4,13) 98.8439 calculate D2E/DX2 analytically ! ! A21 A(3,4,14) 122.0961 calculate D2E/DX2 analytically ! ! A22 A(5,4,10) 86.1946 calculate D2E/DX2 analytically ! ! A23 A(5,4,14) 86.2062 calculate D2E/DX2 analytically ! ! A24 A(10,4,13) 113.1218 calculate D2E/DX2 analytically ! ! A25 A(10,4,14) 114.1765 calculate D2E/DX2 analytically ! ! A26 A(4,5,6) 98.5413 calculate D2E/DX2 analytically ! ! A27 A(4,5,11) 102.4813 calculate D2E/DX2 analytically ! ! A28 A(6,5,11) 121.8858 calculate D2E/DX2 analytically ! ! A29 A(6,5,13) 122.9596 calculate D2E/DX2 analytically ! ! A30 A(11,5,13) 113.2723 calculate D2E/DX2 analytically ! ! A31 A(1,6,5) 121.393 calculate D2E/DX2 analytically ! ! A32 A(1,6,12) 116.9643 calculate D2E/DX2 analytically ! ! A33 A(5,6,12) 120.911 calculate D2E/DX2 analytically ! ! A34 A(5,13,14) 86.2356 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 60.3536 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 170.9012 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,16) -25.7345 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) -109.5535 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) 0.9942 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,16) 164.3584 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0056 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,12) -170.2776 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,5) 170.294 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,12) 0.0108 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -52.0913 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) 70.501 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,15) -174.9386 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) -177.5613 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) -54.969 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,15) 59.5914 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) 0.0048 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,10) 98.1574 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,13) -26.2236 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,14) -98.2653 calculate D2E/DX2 analytically ! ! D21 D(9,3,4,5) -98.1238 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,10) 0.0288 calculate D2E/DX2 analytically ! ! D23 D(9,3,4,13) -124.3522 calculate D2E/DX2 analytically ! ! D24 D(9,3,4,14) 163.606 calculate D2E/DX2 analytically ! ! D25 D(15,3,4,5) 98.2539 calculate D2E/DX2 analytically ! ! D26 D(15,3,4,10) -163.5935 calculate D2E/DX2 analytically ! ! D27 D(15,3,4,13) 72.0255 calculate D2E/DX2 analytically ! ! D28 D(15,3,4,14) -0.0163 calculate D2E/DX2 analytically ! ! D29 D(16,3,4,5) 26.2289 calculate D2E/DX2 analytically ! ! D30 D(16,3,4,10) 124.3815 calculate D2E/DX2 analytically ! ! D31 D(16,3,4,13) 0.0005 calculate D2E/DX2 analytically ! ! D32 D(16,3,4,14) -72.0412 calculate D2E/DX2 analytically ! ! D33 D(3,4,5,6) 52.0889 calculate D2E/DX2 analytically ! ! D34 D(3,4,5,11) 177.5624 calculate D2E/DX2 analytically ! ! D35 D(10,4,5,6) -70.5036 calculate D2E/DX2 analytically ! ! D36 D(10,4,5,11) 54.9698 calculate D2E/DX2 analytically ! ! D37 D(14,4,5,6) 174.9288 calculate D2E/DX2 analytically ! ! D38 D(14,4,5,11) -59.5978 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,1) -60.3798 calculate D2E/DX2 analytically ! ! D40 D(4,5,6,12) 109.5222 calculate D2E/DX2 analytically ! ! D41 D(11,5,6,1) -170.917 calculate D2E/DX2 analytically ! ! D42 D(11,5,6,12) -1.015 calculate D2E/DX2 analytically ! ! D43 D(13,5,6,1) 25.7586 calculate D2E/DX2 analytically ! ! D44 D(13,5,6,12) -164.3395 calculate D2E/DX2 analytically ! ! D45 D(6,5,13,14) -118.1496 calculate D2E/DX2 analytically ! ! D46 D(11,5,13,14) 77.2311 calculate D2E/DX2 analytically ! ! D47 D(14,5,13,4) 23.0308 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 1.254374 0.717407 0.293240 2 6 0 0.426123 1.426172 -0.515468 3 6 0 -1.496758 0.681033 0.253246 4 6 0 -1.499064 -0.675888 0.252981 5 6 0 0.420473 -1.427409 -0.515517 6 6 0 1.251506 -0.721996 0.293278 7 1 0 1.826806 1.210557 1.079129 8 1 0 0.315984 2.498438 -0.422052 9 1 0 -1.278318 1.252405 1.146923 10 1 0 -1.282998 -1.248243 1.146619 11 1 0 0.306139 -2.499244 -0.422330 12 1 0 1.821791 -1.217428 1.079260 13 1 0 0.030824 -1.034253 -1.448696 14 1 0 -1.959572 -1.250134 -0.540749 15 1 0 -1.955001 1.257362 -0.540245 16 1 0 0.034422 1.034619 -1.448416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357334 0.000000 3 C 2.751663 2.200824 0.000000 4 C 3.086148 2.952205 1.356923 0.000000 5 C 2.439204 2.853587 2.951660 2.199999 0.000000 6 C 1.439406 2.439253 3.085944 2.751252 1.357340 7 H 1.090182 2.133341 3.465336 3.911855 3.388146 8 H 2.136420 1.081948 2.654246 3.718389 3.928349 9 H 2.725716 2.387228 1.082978 2.136861 3.582039 10 H 3.321188 3.582754 2.136800 1.082988 2.386757 11 H 3.428999 3.928354 3.717661 2.653192 1.081936 12 H 2.164111 3.388166 3.911422 3.464691 2.133330 13 H 2.756760 2.660990 2.858727 2.316179 1.084998 14 H 3.859560 3.585358 2.138698 1.082513 2.386771 15 H 3.359514 2.387229 1.082483 2.138818 3.584897 16 H 2.149947 1.084959 2.316288 2.858700 2.660999 6 7 8 9 10 6 C 0.000000 7 H 2.164092 0.000000 8 H 3.429008 2.488928 0.000000 9 H 3.320689 3.106146 2.560484 0.000000 10 H 2.725589 3.964988 4.365214 2.500652 0.000000 11 H 2.136451 4.281288 4.997692 4.364393 2.559680 12 H 1.090158 2.427990 4.281244 3.964256 3.105672 13 H 2.149894 3.828136 3.689881 3.698634 2.916776 14 H 3.359398 4.797464 4.386802 3.094357 1.817957 15 H 3.859314 4.114198 2.590678 1.817817 3.094375 16 H 2.756898 3.103559 1.809825 2.916591 3.698819 11 12 13 14 15 11 H 0.000000 12 H 2.488981 0.000000 13 H 1.809813 3.103494 0.000000 14 H 2.589932 4.113904 2.198329 0.000000 15 H 4.386200 4.797034 3.165483 2.507500 0.000000 16 H 3.689833 3.828257 2.068875 3.165433 2.198225 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 1.254374 -0.717407 -0.293240 2 6 0 0.426123 -1.426172 0.515468 3 6 0 -1.496758 -0.681034 -0.253246 4 6 0 -1.499064 0.675887 -0.252981 5 6 0 0.420472 1.427409 0.515517 6 6 0 1.251506 0.721996 -0.293278 7 1 0 1.826806 -1.210557 -1.079129 8 1 0 0.315985 -2.498438 0.422052 9 1 0 -1.278318 -1.252406 -1.146923 10 1 0 -1.282998 1.248242 -1.146619 11 1 0 0.306138 2.499244 0.422330 12 1 0 1.821791 1.217428 -1.079260 13 1 0 0.030824 1.034253 1.448696 14 1 0 -1.959572 1.250133 0.540749 15 1 0 -1.955001 -1.257363 0.540245 16 1 0 0.034422 -1.034619 1.448416 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3401589 3.7754671 2.4047864 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 143.6567843409 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.108651857950 A.U. after 15 cycles NFock= 14 Conv=0.52D-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=3.06D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.45D-04 Max=4.51D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=7.69D-05 Max=6.17D-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=4.83D-07 Max=3.66D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 43 RMS=7.56D-08 Max=8.62D-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=9.72D-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 -- -1.05883 -0.95763 -0.93322 -0.80524 -0.75245 Alpha occ. eigenvalues -- -0.66020 -0.62069 -0.58879 -0.53649 -0.51500 Alpha occ. eigenvalues -- -0.50738 -0.46088 -0.45557 -0.43931 -0.42894 Alpha occ. eigenvalues -- -0.33493 -0.33320 Alpha virt. eigenvalues -- 0.01647 0.03779 0.09274 0.17701 0.19505 Alpha virt. eigenvalues -- 0.20994 0.21519 0.21692 0.21981 0.22190 Alpha virt. eigenvalues -- 0.22881 0.23614 0.23709 0.23879 0.24632 Alpha virt. eigenvalues -- 0.24634 0.24903 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.142184 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.281948 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.287559 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.287455 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.281818 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.142307 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 0.862949 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862004 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.854544 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.854541 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.862013 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862938 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 0.847312 0.000000 0.000000 0.000000 14 H 0.000000 0.861562 0.000000 0.000000 15 H 0.000000 0.000000 0.861563 0.000000 16 H 0.000000 0.000000 0.000000 0.847303 Mulliken charges: 1 1 C -0.142184 2 C -0.281948 3 C -0.287559 4 C -0.287455 5 C -0.281818 6 C -0.142307 7 H 0.137051 8 H 0.137996 9 H 0.145456 10 H 0.145459 11 H 0.137987 12 H 0.137062 13 H 0.152688 14 H 0.138438 15 H 0.138437 16 H 0.152697 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.005133 2 C 0.008746 3 C -0.003666 4 C -0.003558 5 C 0.008857 6 C -0.005245 APT charges: 1 1 C -0.142184 2 C -0.281948 3 C -0.287559 4 C -0.287455 5 C -0.281818 6 C -0.142307 7 H 0.137051 8 H 0.137996 9 H 0.145456 10 H 0.145459 11 H 0.137987 12 H 0.137062 13 H 0.152688 14 H 0.138438 15 H 0.138437 16 H 0.152697 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.005133 2 C 0.008746 3 C -0.003666 4 C -0.003558 5 C 0.008857 6 C -0.005245 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3238 Y= -0.0001 Z= 0.1335 Tot= 0.3503 N-N= 1.436567843409D+02 E-N=-2.452938348985D+02 KE=-2.102492307028D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 40.077 -0.025 56.997 -12.442 -0.024 25.947 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 0.000003164 0.000017472 -0.000001049 2 6 0.017592580 0.006810221 -0.006998951 3 6 -0.017570861 -0.006822237 0.007009889 4 6 -0.017606054 0.006913259 0.007017430 5 6 0.017588210 -0.006883318 -0.007047729 6 6 0.000007907 -0.000003315 -0.000000341 7 1 -0.000006191 -0.000006280 -0.000006793 8 1 0.000001604 -0.000007973 -0.000006539 9 1 -0.000003827 -0.000000105 0.000011894 10 1 -0.000002098 -0.000007995 0.000006543 11 1 0.000002603 -0.000001834 0.000000619 12 1 0.000000879 0.000005683 0.000000031 13 1 -0.000011447 0.000004942 0.000003575 14 1 0.000006879 -0.000009367 0.000013636 15 1 0.000003345 -0.000002005 0.000002889 16 1 -0.000006693 -0.000007148 -0.000005103 ------------------------------------------------------------------- Cartesian Forces: Max 0.017606054 RMS 0.005814292 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016417810 RMS 0.002507254 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 --- -0.01842 0.00178 0.00616 0.00859 0.01027 Eigenvalues --- 0.01185 0.01377 0.01510 0.01623 0.01916 Eigenvalues --- 0.02111 0.02350 0.02541 0.02661 0.03205 Eigenvalues --- 0.03415 0.04075 0.04457 0.05074 0.05515 Eigenvalues --- 0.05994 0.06009 0.07017 0.08184 0.09314 Eigenvalues --- 0.10758 0.10975 0.12158 0.21791 0.22659 Eigenvalues --- 0.24390 0.26078 0.26425 0.27103 0.27203 Eigenvalues --- 0.27322 0.27688 0.27897 0.40371 0.60255 Eigenvalues --- 0.61732 0.69351 Eigenvectors required to have negative eigenvalues: R4 R11 D3 D43 D6 1 -0.52763 -0.49343 -0.24587 0.21749 -0.19424 D24 D26 D44 A34 D45 1 -0.18047 0.17593 0.16994 -0.15704 -0.13529 RFO step: Lambda0=1.332791370D-02 Lambda=-3.68499095D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.646 Iteration 1 RMS(Cart)= 0.02578608 RMS(Int)= 0.00146044 Iteration 2 RMS(Cart)= 0.00115375 RMS(Int)= 0.00083515 Iteration 3 RMS(Cart)= 0.00000173 RMS(Int)= 0.00083515 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00083515 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56499 0.00043 0.00000 0.02417 0.02428 2.58927 R2 2.72008 0.00108 0.00000 -0.03303 -0.03288 2.68720 R3 2.06015 -0.00001 0.00000 -0.00110 -0.00110 2.05905 R4 4.15895 0.01642 0.00000 -0.15343 -0.15330 4.00565 R5 2.04459 -0.00001 0.00000 0.00123 0.00123 2.04581 R6 2.05027 -0.00077 0.00000 -0.00002 0.00048 2.05075 R7 2.56421 -0.00110 0.00000 0.02821 0.02806 2.59228 R8 2.04653 0.00001 0.00000 0.00102 0.00102 2.04755 R9 2.04560 0.00000 0.00000 0.00070 0.00070 2.04630 R10 4.37715 0.00341 0.00000 -0.00259 -0.00288 4.37427 R11 4.15740 0.01478 0.00000 -0.15568 -0.15601 4.00138 R12 2.04655 0.00001 0.00000 0.00119 0.00119 2.04775 R13 4.37694 0.00363 0.00000 -0.01016 -0.01018 4.36677 R14 2.04565 -0.00108 0.00000 0.00009 0.00026 2.04592 R15 2.56500 0.00070 0.00000 0.02445 0.02449 2.58949 R16 2.04456 0.00000 0.00000 0.00123 0.00123 2.04579 R17 2.05035 -0.00005 0.00000 -0.00002 0.00056 2.05091 R18 2.06010 0.00000 0.00000 -0.00105 -0.00105 2.05905 R19 4.15424 0.00187 0.00000 0.07401 0.07383 4.22807 A1 2.11879 -0.00005 0.00000 -0.01307 -0.01358 2.10521 A2 2.11029 0.00001 0.00000 -0.00773 -0.00761 2.10268 A3 2.04135 0.00011 0.00000 0.01724 0.01738 2.05873 A4 1.71959 0.00325 0.00000 0.03146 0.03172 1.75131 A5 2.12725 -0.00003 0.00000 -0.01229 -0.01272 2.11453 A6 2.14621 0.00089 0.00000 -0.00954 -0.01162 2.13459 A7 1.78897 -0.00037 0.00000 -0.01430 -0.01440 1.77457 A8 1.97703 -0.00023 0.00000 -0.00156 -0.00342 1.97361 A9 1.91770 -0.00143 0.00000 0.00041 0.00012 1.91782 A10 1.50412 0.00100 0.00000 0.06438 0.06541 1.56953 A11 1.50431 0.00026 0.00000 0.04860 0.04912 1.55344 A12 2.12715 -0.00066 0.00000 -0.01716 -0.01928 2.10788 A13 2.13123 0.00075 0.00000 -0.01325 -0.01476 2.11647 A14 1.72504 -0.00010 0.00000 -0.00378 -0.00262 1.72242 A15 1.99258 -0.00001 0.00000 0.00055 -0.00302 1.98955 A16 1.97399 -0.00012 0.00000 0.06889 0.06865 2.04265 A17 1.22393 0.00036 0.00000 0.04535 0.04520 1.26913 A18 1.91791 -0.00048 0.00000 0.00277 0.00246 1.92037 A19 2.12703 -0.00072 0.00000 -0.01715 -0.01918 2.10786 A20 1.72515 0.00040 0.00000 -0.00024 0.00064 1.72580 A21 2.13098 0.00120 0.00000 -0.01205 -0.01334 2.11764 A22 1.50438 0.00072 0.00000 0.06083 0.06181 1.56619 A23 1.50458 -0.00098 0.00000 0.04574 0.04619 1.55077 A24 1.97435 -0.00012 0.00000 0.06567 0.06551 2.03986 A25 1.99276 -0.00029 0.00000 0.00027 -0.00313 1.98963 A26 1.71987 0.00312 0.00000 0.03293 0.03334 1.75321 A27 1.78864 0.00000 0.00000 -0.01069 -0.01105 1.77759 A28 2.12731 -0.00023 0.00000 -0.01375 -0.01422 2.11309 A29 2.14605 0.00041 0.00000 -0.01078 -0.01326 2.13279 A30 1.97697 0.00020 0.00000 0.00048 -0.00121 1.97576 A31 2.11871 0.00022 0.00000 -0.01285 -0.01342 2.10528 A32 2.04141 -0.00002 0.00000 0.01714 0.01729 2.05870 A33 2.11030 -0.00011 0.00000 -0.00782 -0.00764 2.10265 A34 1.50510 0.00492 0.00000 -0.06299 -0.06230 1.44280 D1 1.05337 -0.00143 0.00000 -0.01885 -0.01835 1.03501 D2 2.98279 0.00044 0.00000 -0.01878 -0.01866 2.96413 D3 -0.44915 0.00314 0.00000 -0.12066 -0.12029 -0.56944 D4 -1.91207 -0.00196 0.00000 0.00381 0.00400 -1.90807 D5 0.01735 -0.00010 0.00000 0.00389 0.00369 0.02105 D6 2.86860 0.00261 0.00000 -0.09799 -0.09793 2.77066 D7 0.00010 0.00006 0.00000 -0.00202 -0.00200 -0.00190 D8 -2.97191 -0.00051 0.00000 0.02187 0.02195 -2.94995 D9 2.97219 0.00056 0.00000 -0.02611 -0.02612 2.94607 D10 0.00019 -0.00001 0.00000 -0.00222 -0.00217 -0.00198 D11 -0.90916 0.00158 0.00000 0.00135 0.00119 -0.90797 D12 1.23047 0.00104 0.00000 0.00787 0.00708 1.23755 D13 -3.05325 0.00090 0.00000 -0.00330 -0.00273 -3.05599 D14 -3.09903 0.00051 0.00000 0.00759 0.00802 -3.09101 D15 -0.95939 -0.00003 0.00000 0.01411 0.01391 -0.94548 D16 1.04007 -0.00017 0.00000 0.00294 0.00410 1.04416 D17 0.00008 -0.00021 0.00000 0.00289 0.00293 0.00301 D18 1.71317 0.00005 0.00000 0.07377 0.07360 1.78677 D19 -0.45769 0.00031 0.00000 -0.00270 -0.00216 -0.45985 D20 -1.71505 0.00081 0.00000 -0.05140 -0.05100 -1.76606 D21 -1.71258 -0.00020 0.00000 -0.07086 -0.07066 -1.78324 D22 0.00050 0.00006 0.00000 0.00002 0.00002 0.00052 D23 -2.17036 0.00032 0.00000 -0.07645 -0.07575 -2.24610 D24 2.85546 0.00082 0.00000 -0.12515 -0.12459 2.73088 D25 1.71485 -0.00052 0.00000 0.05865 0.05826 1.77312 D26 -2.85525 -0.00026 0.00000 0.12952 0.12894 -2.72631 D27 1.25708 0.00000 0.00000 0.05305 0.05317 1.31026 D28 -0.00028 0.00050 0.00000 0.00436 0.00434 0.00405 D29 0.45778 -0.00086 0.00000 0.00685 0.00637 0.46415 D30 2.17087 -0.00060 0.00000 0.07772 0.07705 2.24791 D31 0.00001 -0.00034 0.00000 0.00125 0.00128 0.00129 D32 -1.25736 0.00017 0.00000 -0.04744 -0.04756 -1.30491 D33 0.90912 -0.00138 0.00000 -0.00704 -0.00682 0.90230 D34 3.09905 -0.00046 0.00000 -0.01307 -0.01343 3.08562 D35 -1.23052 -0.00081 0.00000 -0.01257 -0.01183 -1.24235 D36 0.95940 0.00011 0.00000 -0.01860 -0.01844 0.94097 D37 3.05308 -0.00055 0.00000 -0.00182 -0.00208 3.05101 D38 -1.04018 0.00038 0.00000 -0.00785 -0.00868 -1.04886 D39 -1.05383 0.00123 0.00000 0.02247 0.02189 -1.03194 D40 1.91152 0.00183 0.00000 0.00001 -0.00029 1.91124 D41 -2.98306 -0.00092 0.00000 0.01742 0.01752 -2.96555 D42 -0.01772 -0.00032 0.00000 -0.00503 -0.00466 -0.02237 D43 0.44957 -0.00259 0.00000 0.12162 0.12136 0.57093 D44 -2.86826 -0.00199 0.00000 0.09916 0.09918 -2.76908 D45 -2.06210 0.00012 0.00000 -0.07973 -0.07923 -2.14133 D46 1.34794 -0.00135 0.00000 0.01836 0.01899 1.36693 D47 0.40196 -0.00068 0.00000 -0.00276 -0.00300 0.39897 Item Value Threshold Converged? Maximum Force 0.016418 0.000450 NO RMS Force 0.002507 0.000300 NO Maximum Displacement 0.078305 0.001800 NO RMS Displacement 0.025957 0.001200 NO Predicted change in Energy= 5.309246D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.266274 0.708552 0.291068 2 6 0 0.395621 1.407883 -0.502845 3 6 0 -1.455890 0.689142 0.237730 4 6 0 -1.458455 -0.682628 0.235360 5 6 0 0.388893 -1.410026 -0.500677 6 6 0 1.263656 -0.713449 0.291343 7 1 0 1.840947 1.218455 1.063713 8 1 0 0.274547 2.478159 -0.393891 9 1 0 -1.301146 1.241627 1.156874 10 1 0 -1.306242 -1.238894 1.152765 11 1 0 0.266158 -2.480001 -0.390755 12 1 0 1.837992 -1.225138 1.063058 13 1 0 0.062760 -1.039270 -1.467134 14 1 0 -1.963655 -1.243312 -0.540876 15 1 0 -1.962580 1.253420 -0.535206 16 1 0 0.067851 1.038878 -1.469324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370182 0.000000 3 C 2.722755 2.119701 0.000000 4 C 3.059841 2.890117 1.371774 0.000000 5 C 2.425909 2.817918 2.890498 2.117440 0.000000 6 C 1.422004 2.425752 3.060404 2.722861 1.370301 7 H 1.089601 2.139849 3.439703 3.896965 3.385955 8 H 2.141074 1.082599 2.567866 3.659210 3.891331 9 H 2.761419 2.379354 1.083517 2.139320 3.554571 10 H 3.339597 3.555673 2.139393 1.083620 2.374161 11 H 3.410570 3.891654 3.661136 2.568436 1.082586 12 H 2.159163 3.386042 3.898113 3.441796 2.139938 13 H 2.755831 2.651265 2.863611 2.310795 1.085293 14 H 3.864498 3.549150 2.144396 1.082652 2.358791 15 H 3.377145 2.363476 1.082856 2.143874 3.553107 16 H 2.155067 1.085210 2.314765 2.863413 2.653013 6 7 8 9 10 6 C 0.000000 7 H 2.159183 0.000000 8 H 3.410901 2.482956 0.000000 9 H 3.339114 3.143560 2.533118 0.000000 10 H 2.760891 3.993907 4.325219 2.480530 0.000000 11 H 2.140319 4.274811 4.958168 4.324595 2.528882 12 H 1.089601 2.443594 4.275682 3.993484 3.145544 13 H 2.154194 3.829419 3.683613 3.734722 2.962750 14 H 3.374741 4.807286 4.345169 3.081590 1.816763 15 H 3.867863 4.126086 2.554347 1.816802 3.080853 16 H 2.756910 3.097159 1.808538 2.968531 3.735201 11 12 13 14 15 11 H 0.000000 12 H 2.481716 0.000000 13 H 1.809881 3.096427 0.000000 14 H 2.554213 4.126190 2.237397 0.000000 15 H 4.350469 4.810618 3.197956 2.496740 0.000000 16 H 3.685803 3.830421 2.078155 3.193340 2.245274 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 1.262034 -0.713058 -0.278735 2 6 0 0.380411 -1.409338 0.505696 3 6 0 -1.460457 -0.683803 -0.254527 4 6 0 -1.458084 0.687966 -0.251951 5 6 0 0.383901 1.408578 0.503937 6 6 0 1.264564 0.708944 -0.278796 7 1 0 1.843095 -1.224936 -1.045273 8 1 0 0.256638 -2.479154 0.395271 9 1 0 -1.297885 -1.236724 -1.172056 10 1 0 -1.294051 1.243799 -1.167580 11 1 0 0.266221 2.479004 0.392890 12 1 0 1.848972 1.218651 -1.044233 13 1 0 0.046104 1.038877 1.466785 14 1 0 -1.969531 1.250374 0.518929 15 1 0 -1.977428 -1.246346 0.512847 16 1 0 0.043653 -1.039276 1.468676 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4144762 3.8646249 2.4526744 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 144.1416363940 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: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\new-exercise1\product-new-ts1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.000017 0.005463 0.001716 Ang= 0.66 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.113028747808 A.U. after 15 cycles NFock= 14 Conv=0.37D-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 0.002032133 -0.006107329 0.003141054 2 6 0.001888054 0.005220355 -0.004502577 3 6 -0.005405819 0.003403171 0.002379519 4 6 -0.005219465 -0.003524699 0.002590874 5 6 0.002343408 -0.005052956 -0.004649947 6 6 0.002091405 0.006129678 0.003257336 7 1 0.000382509 -0.000104439 -0.000189571 8 1 0.000251082 0.000198961 -0.000105946 9 1 0.000509250 0.000373650 0.000044102 10 1 0.000384701 -0.000339501 0.000100677 11 1 0.000086178 -0.000190657 -0.000179474 12 1 0.000346955 0.000106371 -0.000158808 13 1 0.000270109 0.000138662 -0.000578722 14 1 -0.000273904 -0.000092386 -0.000327188 15 1 0.000041756 0.000149426 -0.000327958 16 1 0.000271648 -0.000308305 -0.000493370 ------------------------------------------------------------------- Cartesian Forces: Max 0.006129678 RMS 0.002511680 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005579146 RMS 0.001177391 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 --- -0.04074 0.00178 0.00627 0.00859 0.01028 Eigenvalues --- 0.01206 0.01387 0.01512 0.01623 0.01915 Eigenvalues --- 0.02110 0.02344 0.02622 0.02684 0.03202 Eigenvalues --- 0.03415 0.04074 0.04602 0.05072 0.05511 Eigenvalues --- 0.05988 0.06096 0.07008 0.08154 0.09351 Eigenvalues --- 0.10753 0.10970 0.12153 0.21765 0.22639 Eigenvalues --- 0.24375 0.26078 0.26423 0.27098 0.27201 Eigenvalues --- 0.27318 0.27687 0.27896 0.40128 0.60246 Eigenvalues --- 0.61720 0.68943 Eigenvectors required to have negative eigenvalues: R4 R11 D3 D43 D6 1 -0.54216 -0.50547 -0.23559 0.20543 -0.19880 D44 D24 A34 D26 R13 1 0.17188 -0.16618 -0.16322 0.16147 -0.12520 RFO step: Lambda0=4.657804692D-04 Lambda=-4.98842342D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00979097 RMS(Int)= 0.00019338 Iteration 2 RMS(Cart)= 0.00013713 RMS(Int)= 0.00010466 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00010466 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58927 0.00501 0.00000 0.01897 0.01898 2.60824 R2 2.68720 -0.00275 0.00000 -0.02487 -0.02485 2.66235 R3 2.05905 0.00002 0.00000 0.00021 0.00021 2.05925 R4 4.00565 0.00421 0.00000 -0.03631 -0.03631 3.96935 R5 2.04581 0.00016 0.00000 -0.00068 -0.00068 2.04513 R6 2.05075 0.00000 0.00000 0.00090 0.00106 2.05181 R7 2.59228 0.00558 0.00000 0.02068 0.02066 2.61294 R8 2.04755 0.00030 0.00000 -0.00005 -0.00005 2.04750 R9 2.04630 0.00029 0.00000 0.00034 0.00034 2.04664 R10 4.37427 0.00145 0.00000 0.02994 0.02984 4.40412 R11 4.00138 0.00377 0.00000 -0.03510 -0.03506 3.96632 R12 2.04775 0.00031 0.00000 -0.00015 -0.00015 2.04759 R13 4.36677 0.00133 0.00000 0.03964 0.03947 4.40624 R14 2.04592 0.00018 0.00000 0.00056 0.00050 2.04642 R15 2.58949 0.00512 0.00000 0.01895 0.01896 2.60846 R16 2.04579 0.00016 0.00000 -0.00053 -0.00053 2.04526 R17 2.05091 0.00014 0.00000 0.00053 0.00072 2.05162 R18 2.05905 0.00002 0.00000 0.00017 0.00017 2.05921 R19 4.22807 0.00083 0.00000 0.08098 0.08106 4.30912 A1 2.10521 0.00055 0.00000 0.00023 0.00021 2.10541 A2 2.10268 -0.00008 0.00000 -0.00659 -0.00660 2.09608 A3 2.05873 -0.00037 0.00000 0.00812 0.00811 2.06685 A4 1.75131 0.00032 0.00000 -0.00627 -0.00629 1.74502 A5 2.11453 0.00020 0.00000 -0.00561 -0.00568 2.10885 A6 2.13459 0.00000 0.00000 -0.00966 -0.00987 2.12472 A7 1.77457 0.00020 0.00000 0.00719 0.00718 1.78175 A8 1.97361 0.00002 0.00000 0.00357 0.00323 1.97685 A9 1.91782 -0.00052 0.00000 0.00175 0.00175 1.91957 A10 1.56953 0.00011 0.00000 0.01077 0.01090 1.58043 A11 1.55344 0.00008 0.00000 0.01597 0.01595 1.56938 A12 2.10788 -0.00009 0.00000 -0.00396 -0.00411 2.10377 A13 2.11647 0.00031 0.00000 -0.00843 -0.00852 2.10795 A14 1.72242 -0.00017 0.00000 -0.00022 -0.00015 1.72227 A15 1.98955 -0.00008 0.00000 0.00168 0.00148 1.99103 A16 2.04265 -0.00014 0.00000 0.00926 0.00919 2.05184 A17 1.26913 0.00011 0.00000 0.01769 0.01783 1.28696 A18 1.92037 -0.00039 0.00000 -0.00207 -0.00209 1.91828 A19 2.10786 -0.00010 0.00000 -0.00405 -0.00422 2.10363 A20 1.72580 -0.00006 0.00000 -0.00357 -0.00345 1.72234 A21 2.11764 0.00039 0.00000 -0.00957 -0.00969 2.10794 A22 1.56619 0.00012 0.00000 0.01496 0.01512 1.58131 A23 1.55077 -0.00019 0.00000 0.02041 0.02040 1.57117 A24 2.03986 -0.00008 0.00000 0.01241 0.01231 2.05217 A25 1.98963 -0.00010 0.00000 0.00130 0.00099 1.99062 A26 1.75321 0.00034 0.00000 -0.00685 -0.00687 1.74634 A27 1.77759 0.00011 0.00000 0.00224 0.00219 1.77978 A28 2.11309 0.00020 0.00000 -0.00466 -0.00473 2.10836 A29 2.13279 0.00011 0.00000 -0.00820 -0.00838 2.12441 A30 1.97576 -0.00011 0.00000 0.00142 0.00109 1.97686 A31 2.10528 0.00056 0.00000 0.00005 0.00004 2.10532 A32 2.05870 -0.00037 0.00000 0.00817 0.00816 2.06686 A33 2.10265 -0.00008 0.00000 -0.00653 -0.00655 2.09610 A34 1.44280 0.00118 0.00000 -0.03405 -0.03402 1.40878 D1 1.03501 -0.00003 0.00000 0.00286 0.00286 1.03787 D2 2.96413 0.00053 0.00000 0.00495 0.00493 2.96906 D3 -0.56944 0.00122 0.00000 -0.03068 -0.03067 -0.60010 D4 -1.90807 -0.00065 0.00000 -0.00847 -0.00845 -1.91652 D5 0.02105 -0.00009 0.00000 -0.00637 -0.00638 0.01467 D6 2.77066 0.00061 0.00000 -0.04201 -0.04197 2.72869 D7 -0.00190 -0.00001 0.00000 0.00275 0.00275 0.00085 D8 -2.94995 -0.00061 0.00000 -0.00630 -0.00636 -2.95631 D9 2.94607 0.00062 0.00000 0.01219 0.01225 2.95832 D10 -0.00198 0.00002 0.00000 0.00314 0.00314 0.00115 D11 -0.90797 0.00066 0.00000 -0.00226 -0.00228 -0.91025 D12 1.23755 0.00049 0.00000 -0.00153 -0.00160 1.23595 D13 -3.05599 0.00040 0.00000 -0.00021 -0.00021 -3.05619 D14 -3.09101 0.00025 0.00000 0.00357 0.00366 -3.08734 D15 -0.94548 0.00007 0.00000 0.00429 0.00434 -0.94114 D16 1.04416 -0.00001 0.00000 0.00562 0.00573 1.04990 D17 0.00301 -0.00005 0.00000 -0.00135 -0.00136 0.00165 D18 1.78677 -0.00022 0.00000 0.01416 0.01423 1.80100 D19 -0.45985 0.00001 0.00000 0.00337 0.00359 -0.45626 D20 -1.76606 0.00027 0.00000 -0.02112 -0.02098 -1.78703 D21 -1.78324 0.00021 0.00000 -0.01421 -0.01430 -1.79755 D22 0.00052 0.00004 0.00000 0.00129 0.00129 0.00181 D23 -2.24610 0.00028 0.00000 -0.00950 -0.00935 -2.25545 D24 2.73088 0.00054 0.00000 -0.03398 -0.03392 2.69696 D25 1.77312 -0.00016 0.00000 0.01599 0.01584 1.78895 D26 -2.72631 -0.00033 0.00000 0.03149 0.03143 -2.69488 D27 1.31026 -0.00009 0.00000 0.02071 0.02079 1.33105 D28 0.00405 0.00016 0.00000 -0.00378 -0.00378 0.00027 D29 0.46415 -0.00019 0.00000 -0.00462 -0.00485 0.45930 D30 2.24791 -0.00036 0.00000 0.01088 0.01074 2.25865 D31 0.00129 -0.00012 0.00000 0.00010 0.00010 0.00140 D32 -1.30491 0.00014 0.00000 -0.02439 -0.02447 -1.32938 D33 0.90230 -0.00059 0.00000 0.00553 0.00554 0.90784 D34 3.08562 -0.00020 0.00000 -0.00134 -0.00143 3.08419 D35 -1.24235 -0.00043 0.00000 0.00397 0.00407 -1.23828 D36 0.94097 -0.00004 0.00000 -0.00291 -0.00290 0.93807 D37 3.05101 -0.00033 0.00000 0.00332 0.00324 3.05425 D38 -1.04886 0.00006 0.00000 -0.00356 -0.00373 -1.05259 D39 -1.03194 -0.00004 0.00000 -0.00788 -0.00791 -1.03984 D40 1.91124 0.00055 0.00000 0.00304 0.00300 1.91424 D41 -2.96555 -0.00051 0.00000 -0.00379 -0.00377 -2.96932 D42 -0.02237 0.00008 0.00000 0.00714 0.00714 -0.01523 D43 0.57093 -0.00112 0.00000 0.03114 0.03113 0.60207 D44 -2.76908 -0.00053 0.00000 0.04207 0.04204 -2.72704 D45 -2.14133 0.00047 0.00000 -0.01092 -0.01094 -2.15227 D46 1.36693 -0.00015 0.00000 0.02257 0.02258 1.38951 D47 0.39897 -0.00020 0.00000 -0.00422 -0.00402 0.39495 Item Value Threshold Converged? Maximum Force 0.005579 0.000450 NO RMS Force 0.001177 0.000300 NO Maximum Displacement 0.042740 0.001800 NO RMS Displacement 0.009800 0.001200 NO Predicted change in Energy=-1.797537D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.260330 0.702605 0.297006 2 6 0 0.385438 1.407493 -0.504688 3 6 0 -1.444964 0.693253 0.237973 4 6 0 -1.448228 -0.689449 0.236623 5 6 0 0.379475 -1.407782 -0.504205 6 6 0 1.257065 -0.706246 0.297676 7 1 0 1.838495 1.220283 1.061991 8 1 0 0.272333 2.478168 -0.394697 9 1 0 -1.297112 1.242522 1.160142 10 1 0 -1.304625 -1.241105 1.158096 11 1 0 0.261766 -2.477919 -0.393123 12 1 0 1.831926 -1.225876 1.063795 13 1 0 0.085377 -1.043397 -1.483703 14 1 0 -1.976670 -1.241569 -0.530594 15 1 0 -1.971053 1.249426 -0.528097 16 1 0 0.087178 1.042991 -1.482993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380223 0.000000 3 C 2.705954 2.100489 0.000000 4 C 3.045940 2.882540 1.382706 0.000000 5 C 2.423134 2.815281 2.879887 2.098887 0.000000 6 C 1.408854 2.423099 3.043537 2.706034 1.380337 7 H 1.089710 2.144972 3.426058 3.889841 3.389460 8 H 2.146443 1.082237 2.556423 3.659603 3.888969 9 H 2.752640 2.372731 1.083491 2.146680 3.550367 10 H 3.331438 3.554748 2.146640 1.083540 2.372176 11 H 3.404283 3.888980 3.656165 2.553289 1.082307 12 H 2.152609 3.389262 3.886264 3.425111 2.145071 13 H 2.756803 2.656195 2.884799 2.331683 1.085672 14 H 3.865605 3.549332 2.148708 1.082917 2.362147 15 H 3.379593 2.361903 1.083034 2.148808 3.547718 16 H 2.158829 1.085772 2.330557 2.883729 2.655136 6 7 8 9 10 6 C 0.000000 7 H 2.152615 0.000000 8 H 3.404345 2.481347 0.000000 9 H 3.326464 3.137222 2.531305 0.000000 10 H 2.754750 3.993353 4.327927 2.483639 0.000000 11 H 2.146311 4.275527 4.956099 4.322547 2.527760 12 H 1.089688 2.446169 4.275450 3.986622 3.138005 13 H 2.158664 3.831218 3.690841 3.758540 2.991704 14 H 3.380775 4.811708 4.348900 3.080762 1.817504 15 H 3.863586 4.128183 2.561325 1.817800 3.080603 16 H 2.756672 3.094429 1.810636 2.990357 3.758930 11 12 13 14 15 11 H 0.000000 12 H 2.481053 0.000000 13 H 1.810616 3.094103 0.000000 14 H 2.560870 4.128889 2.280291 0.000000 15 H 4.347045 4.808731 3.224768 2.491003 0.000000 16 H 3.689865 3.831191 2.086389 3.222692 2.278324 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 1.266078 -0.691744 -0.282766 2 6 0 0.388007 -1.404296 0.508610 3 6 0 -1.439699 -0.705403 -0.254997 4 6 0 -1.454734 0.677221 -0.253381 5 6 0 0.358115 1.410826 0.508675 6 6 0 1.250843 0.717028 -0.283165 7 1 0 1.857424 -1.204247 -1.041133 8 1 0 0.285287 -2.475859 0.397085 9 1 0 -1.276539 -1.253102 -1.175516 10 1 0 -1.305189 1.230370 -1.173013 11 1 0 0.232603 2.479960 0.396474 12 1 0 1.830079 1.241768 -1.042477 13 1 0 0.055829 1.043645 1.484628 14 1 0 -1.996679 1.224587 0.507799 15 1 0 -1.969856 -1.266269 0.504821 16 1 0 0.075376 -1.042652 1.483482 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4094560 3.8943611 2.4692114 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 144.1939762409 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: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\new-exercise1\product-new-ts1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 -0.000114 0.000427 -0.005933 Ang= -0.68 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112745572635 A.U. after 14 cycles NFock= 13 Conv=0.44D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002313635 -0.003361243 0.002235434 2 6 -0.005621398 0.000606206 -0.000619782 3 6 0.003169988 0.005361390 -0.001394776 4 6 0.003326685 -0.005253825 -0.001371372 5 6 -0.005594614 -0.000728474 -0.000526274 6 6 0.002312498 0.003363890 0.002222563 7 1 0.000236123 0.000030798 -0.000152433 8 1 0.000076656 0.000080785 -0.000089109 9 1 -0.000260570 -0.000011315 0.000239303 10 1 -0.000219995 0.000017741 0.000234956 11 1 0.000102135 -0.000096406 -0.000124344 12 1 0.000248941 -0.000033125 -0.000164633 13 1 0.000304123 0.000006587 -0.000257370 14 1 -0.000405490 -0.000006879 -0.000025311 15 1 -0.000382198 -0.000017816 0.000040464 16 1 0.000393479 0.000041688 -0.000247315 ------------------------------------------------------------------- Cartesian Forces: Max 0.005621398 RMS 0.001990308 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004222834 RMS 0.000806002 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 --- -0.07493 0.00187 0.00795 0.00930 0.01031 Eigenvalues --- 0.01310 0.01454 0.01524 0.01696 0.01960 Eigenvalues --- 0.02111 0.02396 0.02647 0.02872 0.03360 Eigenvalues --- 0.03414 0.04099 0.04691 0.05074 0.05520 Eigenvalues --- 0.05984 0.06231 0.07011 0.08140 0.09341 Eigenvalues --- 0.10755 0.10973 0.12151 0.21734 0.22616 Eigenvalues --- 0.24360 0.26077 0.26420 0.27095 0.27197 Eigenvalues --- 0.27309 0.27687 0.27893 0.39632 0.60243 Eigenvalues --- 0.61694 0.67867 Eigenvectors required to have negative eigenvalues: R4 R11 D3 D6 D43 1 -0.54092 -0.49785 -0.22928 -0.21361 0.19956 D44 A34 D24 D26 R2 1 0.18608 -0.18210 -0.15783 0.14731 -0.13323 RFO step: Lambda0=3.629666698D-04 Lambda=-1.07945008D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00511481 RMS(Int)= 0.00004187 Iteration 2 RMS(Cart)= 0.00003240 RMS(Int)= 0.00002286 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002286 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60824 0.00378 0.00000 -0.00159 -0.00160 2.60665 R2 2.66235 -0.00149 0.00000 0.00427 0.00427 2.66662 R3 2.05925 0.00003 0.00000 0.00006 0.00006 2.05931 R4 3.96935 -0.00264 0.00000 0.02905 0.02905 3.99840 R5 2.04513 0.00006 0.00000 -0.00054 -0.00054 2.04459 R6 2.05181 0.00023 0.00000 -0.00040 -0.00038 2.05143 R7 2.61294 0.00422 0.00000 -0.00247 -0.00246 2.61047 R8 2.04750 0.00016 0.00000 -0.00023 -0.00023 2.04727 R9 2.04664 0.00015 0.00000 -0.00033 -0.00033 2.04630 R10 4.40412 -0.00041 0.00000 0.00331 0.00330 4.40741 R11 3.96632 -0.00233 0.00000 0.03140 0.03141 3.99773 R12 2.04759 0.00016 0.00000 -0.00031 -0.00031 2.04728 R13 4.40624 -0.00061 0.00000 -0.00470 -0.00472 4.40152 R14 2.04642 0.00032 0.00000 -0.00002 -0.00004 2.04638 R15 2.60846 0.00374 0.00000 -0.00181 -0.00181 2.60665 R16 2.04526 0.00007 0.00000 -0.00062 -0.00062 2.04464 R17 2.05162 0.00020 0.00000 -0.00030 -0.00025 2.05137 R18 2.05921 0.00003 0.00000 0.00009 0.00009 2.05930 R19 4.30912 -0.00012 0.00000 -0.02042 -0.02043 4.28870 A1 2.10541 0.00006 0.00000 0.00213 0.00212 2.10753 A2 2.09608 0.00000 0.00000 0.00068 0.00068 2.09676 A3 2.06685 -0.00006 0.00000 -0.00196 -0.00197 2.06488 A4 1.74502 -0.00026 0.00000 -0.00123 -0.00124 1.74379 A5 2.10885 0.00001 0.00000 0.00246 0.00246 2.11130 A6 2.12472 -0.00033 0.00000 0.00076 0.00072 2.12544 A7 1.78175 0.00004 0.00000 0.00027 0.00028 1.78203 A8 1.97685 0.00002 0.00000 0.00180 0.00176 1.97861 A9 1.91957 0.00001 0.00000 -0.00201 -0.00201 1.91756 A10 1.58043 0.00004 0.00000 -0.00789 -0.00786 1.57256 A11 1.56938 0.00015 0.00000 -0.00600 -0.00600 1.56339 A12 2.10377 0.00002 0.00000 0.00228 0.00223 2.10600 A13 2.10795 -0.00014 0.00000 0.00244 0.00241 2.11036 A14 1.72227 -0.00017 0.00000 -0.00198 -0.00195 1.72032 A15 1.99103 0.00004 0.00000 0.00196 0.00190 1.99293 A16 2.05184 0.00019 0.00000 -0.00822 -0.00823 2.04361 A17 1.28696 0.00015 0.00000 -0.00482 -0.00481 1.28214 A18 1.91828 0.00000 0.00000 0.00043 0.00042 1.91870 A19 2.10363 0.00003 0.00000 0.00250 0.00245 2.10608 A20 1.72234 -0.00014 0.00000 0.00051 0.00055 1.72289 A21 2.10794 -0.00024 0.00000 0.00220 0.00216 2.11010 A22 1.58131 0.00002 0.00000 -0.01027 -0.01023 1.57108 A23 1.57117 0.00026 0.00000 -0.00803 -0.00803 1.56314 A24 2.05217 0.00017 0.00000 -0.00988 -0.00991 2.04225 A25 1.99062 0.00010 0.00000 0.00279 0.00270 1.99332 A26 1.74634 -0.00029 0.00000 -0.00144 -0.00146 1.74488 A27 1.77978 0.00005 0.00000 0.00349 0.00348 1.78326 A28 2.10836 0.00007 0.00000 0.00281 0.00279 2.11114 A29 2.12441 -0.00021 0.00000 0.00151 0.00145 2.12586 A30 1.97686 -0.00005 0.00000 0.00168 0.00163 1.97849 A31 2.10532 0.00003 0.00000 0.00220 0.00220 2.10752 A32 2.06686 -0.00004 0.00000 -0.00192 -0.00193 2.06494 A33 2.09610 0.00002 0.00000 0.00064 0.00064 2.09674 A34 1.40878 -0.00072 0.00000 0.01615 0.01619 1.42497 D1 1.03787 0.00024 0.00000 0.00306 0.00307 1.04094 D2 2.96906 0.00011 0.00000 0.00356 0.00356 2.97261 D3 -0.60010 -0.00070 0.00000 0.01805 0.01805 -0.58206 D4 -1.91652 0.00020 0.00000 -0.00200 -0.00200 -1.91852 D5 0.01467 0.00007 0.00000 -0.00151 -0.00151 0.01315 D6 2.72869 -0.00075 0.00000 0.01298 0.01298 2.74167 D7 0.00085 -0.00001 0.00000 -0.00198 -0.00198 -0.00113 D8 -2.95631 -0.00006 0.00000 -0.00773 -0.00772 -2.96404 D9 2.95832 0.00004 0.00000 0.00327 0.00327 2.96159 D10 0.00115 -0.00001 0.00000 -0.00248 -0.00248 -0.00132 D11 -0.91025 -0.00013 0.00000 0.00034 0.00033 -0.90992 D12 1.23595 -0.00009 0.00000 -0.00113 -0.00114 1.23481 D13 -3.05619 -0.00004 0.00000 0.00074 0.00074 -3.05545 D14 -3.08734 -0.00006 0.00000 -0.00197 -0.00196 -3.08930 D15 -0.94114 -0.00002 0.00000 -0.00344 -0.00344 -0.94458 D16 1.04990 0.00003 0.00000 -0.00156 -0.00155 1.04835 D17 0.00165 0.00003 0.00000 0.00077 0.00076 0.00241 D18 1.80100 0.00006 0.00000 -0.01068 -0.01067 1.79033 D19 -0.45626 -0.00006 0.00000 0.00047 0.00051 -0.45575 D20 -1.78703 -0.00018 0.00000 0.00956 0.00957 -1.77746 D21 -1.79755 -0.00004 0.00000 0.01100 0.01098 -1.78657 D22 0.00181 0.00000 0.00000 -0.00045 -0.00045 0.00136 D23 -2.25545 -0.00012 0.00000 0.01069 0.01073 -2.24472 D24 2.69696 -0.00024 0.00000 0.01978 0.01979 2.71675 D25 1.78895 0.00015 0.00000 -0.00699 -0.00702 1.78193 D26 -2.69488 0.00019 0.00000 -0.01844 -0.01845 -2.71333 D27 1.33105 0.00007 0.00000 -0.00729 -0.00727 1.32378 D28 0.00027 -0.00006 0.00000 0.00179 0.00179 0.00206 D29 0.45930 0.00008 0.00000 -0.00027 -0.00030 0.45900 D30 2.25865 0.00012 0.00000 -0.01172 -0.01173 2.24692 D31 0.00140 0.00000 0.00000 -0.00057 -0.00055 0.00084 D32 -1.32938 -0.00013 0.00000 0.00851 0.00850 -1.32087 D33 0.90784 0.00009 0.00000 -0.00237 -0.00235 0.90549 D34 3.08419 0.00008 0.00000 0.00139 0.00139 3.08557 D35 -1.23828 0.00005 0.00000 -0.00070 -0.00067 -1.23895 D36 0.93807 0.00004 0.00000 0.00306 0.00306 0.94113 D37 3.05425 -0.00006 0.00000 -0.00334 -0.00335 3.05090 D38 -1.05259 -0.00007 0.00000 0.00042 0.00038 -1.05220 D39 -1.03984 -0.00014 0.00000 0.00131 0.00129 -1.03856 D40 1.91424 -0.00010 0.00000 0.00689 0.00687 1.92111 D41 -2.96932 -0.00003 0.00000 -0.00314 -0.00315 -2.97246 D42 -0.01523 0.00001 0.00000 0.00244 0.00244 -0.01279 D43 0.60207 0.00052 0.00000 -0.02024 -0.02024 0.58183 D44 -2.72704 0.00056 0.00000 -0.01466 -0.01465 -2.74169 D45 -2.15227 -0.00024 0.00000 0.01209 0.01207 -2.14020 D46 1.38951 0.00024 0.00000 -0.00410 -0.00410 1.38541 D47 0.39495 0.00014 0.00000 0.00041 0.00043 0.39538 Item Value Threshold Converged? Maximum Force 0.004223 0.000450 NO RMS Force 0.000806 0.000300 NO Maximum Displacement 0.019393 0.001800 NO RMS Displacement 0.005114 0.001200 NO Predicted change in Energy= 1.283108D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.261544 0.703334 0.297831 2 6 0 0.390907 1.409883 -0.505574 3 6 0 -1.455226 0.693659 0.239870 4 6 0 -1.458095 -0.687739 0.238086 5 6 0 0.385770 -1.411855 -0.504341 6 6 0 1.259431 -0.707779 0.297958 7 1 0 1.840880 1.219319 1.063118 8 1 0 0.278806 2.480648 -0.398288 9 1 0 -1.299823 1.244687 1.159600 10 1 0 -1.306240 -1.241859 1.156558 11 1 0 0.270589 -2.482267 -0.396516 12 1 0 1.838211 -1.225414 1.062545 13 1 0 0.077478 -1.041614 -1.477106 14 1 0 -1.977103 -1.241777 -0.534145 15 1 0 -1.973412 1.252060 -0.529710 16 1 0 0.083014 1.040113 -1.478682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379377 0.000000 3 C 2.717406 2.115862 0.000000 4 C 3.055339 2.893416 1.381402 0.000000 5 C 2.425796 2.821743 2.894185 2.115510 0.000000 6 C 1.411114 2.425797 3.055612 2.718260 1.379381 7 H 1.089740 2.144652 3.437786 3.898818 3.390775 8 H 2.146905 1.081949 2.570495 3.668852 3.895417 9 H 2.756140 2.378794 1.083367 2.146743 3.559092 10 H 3.333872 3.560158 2.146798 1.083374 2.377053 11 H 3.407663 3.895536 3.670141 2.571265 1.081977 12 H 2.153463 3.390941 3.899535 3.440126 2.144640 13 H 2.756313 2.655551 2.882424 2.329184 1.085538 14 H 3.868395 3.555220 2.148806 1.082898 2.369173 15 H 3.383913 2.369703 1.082858 2.148926 3.558486 16 H 2.158322 1.085572 2.332302 2.882322 2.655777 6 7 8 9 10 6 C 0.000000 7 H 2.153429 0.000000 8 H 3.407704 2.483292 0.000000 9 H 3.332315 3.142287 2.539032 0.000000 10 H 2.757735 3.996309 4.334394 2.486556 0.000000 11 H 2.146838 4.277626 4.962922 4.333345 2.537133 12 H 1.089737 2.444734 4.277929 3.994756 3.145899 13 H 2.158544 3.830685 3.689270 3.751846 2.981772 14 H 3.384184 4.815105 4.354771 3.083826 1.818938 15 H 3.870048 4.133642 2.568888 1.818665 3.083545 16 H 2.756000 3.095635 1.811277 2.985735 3.752587 11 12 13 14 15 11 H 0.000000 12 H 2.483139 0.000000 13 H 1.811200 3.095770 0.000000 14 H 2.570968 4.135978 2.269481 0.000000 15 H 4.358724 4.816807 3.219418 2.493844 0.000000 16 H 3.689638 3.830296 2.081736 3.216093 2.274721 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 1.258933 -0.708009 -0.284506 2 6 0 0.377382 -1.411261 0.509840 3 6 0 -1.458238 -0.688229 -0.254747 4 6 0 -1.455988 0.693171 -0.253034 5 6 0 0.382751 1.410477 0.508471 6 6 0 1.262069 0.703102 -0.284697 7 1 0 1.844258 -1.226196 -1.043724 8 1 0 0.262420 -2.481609 0.401428 9 1 0 -1.295347 -1.239893 -1.172798 10 1 0 -1.292548 1.246659 -1.169897 11 1 0 0.272678 2.481302 0.399424 12 1 0 1.850675 1.218530 -1.043250 13 1 0 0.063005 1.041451 1.477994 14 1 0 -1.980919 1.249187 0.513752 15 1 0 -1.986456 -1.244647 0.509429 16 1 0 0.060782 -1.040283 1.479688 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3987304 3.8647370 2.4541391 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 144.0389204145 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: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\new-exercise1\product-new-ts1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.000177 -0.000770 0.006062 Ang= 0.70 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860533607 A.U. after 14 cycles NFock= 13 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 0.000007369 0.000375598 0.000032871 2 6 0.000282472 0.000097344 -0.000167605 3 6 -0.000371256 -0.000156138 0.000151723 4 6 -0.000432605 0.000130672 0.000213604 5 6 0.000339742 -0.000083963 -0.000225670 6 6 -0.000022991 -0.000378815 0.000037389 7 1 0.000008361 0.000012616 -0.000003867 8 1 -0.000039865 -0.000024563 0.000017845 9 1 0.000063110 -0.000006302 -0.000039153 10 1 0.000051875 0.000009078 -0.000039311 11 1 -0.000056623 0.000038336 0.000027606 12 1 -0.000014150 -0.000010678 0.000014198 13 1 0.000096902 -0.000008155 -0.000059927 14 1 0.000011634 0.000005824 0.000045223 15 1 0.000078753 -0.000006527 -0.000011927 16 1 -0.000002729 0.000005671 0.000007003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000432605 RMS 0.000148169 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000357491 RMS 0.000056136 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 --- -0.08136 0.00189 0.00820 0.00949 0.01036 Eigenvalues --- 0.01342 0.01475 0.01542 0.01719 0.01939 Eigenvalues --- 0.02113 0.02433 0.02648 0.02928 0.03399 Eigenvalues --- 0.03508 0.04126 0.04682 0.05075 0.05526 Eigenvalues --- 0.05987 0.06228 0.07011 0.08145 0.09320 Eigenvalues --- 0.10754 0.10974 0.12152 0.21750 0.22627 Eigenvalues --- 0.24364 0.26078 0.26421 0.27097 0.27194 Eigenvalues --- 0.27307 0.27687 0.27892 0.39610 0.60246 Eigenvalues --- 0.61688 0.67765 Eigenvectors required to have negative eigenvalues: R4 R11 D3 D6 D43 1 -0.54107 -0.50171 -0.22487 -0.21098 0.19671 A34 D44 D24 D26 R2 1 -0.18521 0.18407 -0.15801 0.14573 -0.14180 RFO step: Lambda0=1.894575817D-06 Lambda=-2.27641594D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00114866 RMS(Int)= 0.00000112 Iteration 2 RMS(Cart)= 0.00000096 RMS(Int)= 0.00000059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60665 0.00000 0.00000 0.00074 0.00074 2.60739 R2 2.66662 0.00036 0.00000 0.00009 0.00009 2.66671 R3 2.05931 0.00001 0.00000 -0.00015 -0.00015 2.05916 R4 3.99840 0.00023 0.00000 -0.00226 -0.00226 3.99614 R5 2.04459 -0.00002 0.00000 -0.00007 -0.00007 2.04452 R6 2.05143 -0.00002 0.00000 0.00000 0.00000 2.05143 R7 2.61047 -0.00006 0.00000 0.00072 0.00072 2.61119 R8 2.04727 -0.00003 0.00000 -0.00007 -0.00007 2.04720 R9 2.04630 -0.00003 0.00000 -0.00011 -0.00011 2.04620 R10 4.40741 0.00005 0.00000 0.00024 0.00024 4.40765 R11 3.99773 0.00024 0.00000 -0.00155 -0.00155 3.99619 R12 2.04728 -0.00003 0.00000 -0.00010 -0.00010 2.04718 R13 4.40152 0.00012 0.00000 0.00488 0.00488 4.40640 R14 2.04638 -0.00006 0.00000 -0.00019 -0.00019 2.04619 R15 2.60665 0.00000 0.00000 0.00072 0.00072 2.60738 R16 2.04464 -0.00003 0.00000 -0.00012 -0.00012 2.04452 R17 2.05137 -0.00002 0.00000 0.00002 0.00002 2.05139 R18 2.05930 0.00001 0.00000 -0.00014 -0.00014 2.05917 R19 4.28870 0.00007 0.00000 0.00671 0.00671 4.29541 A1 2.10753 -0.00005 0.00000 -0.00076 -0.00076 2.10677 A2 2.09676 0.00001 0.00000 0.00017 0.00018 2.09694 A3 2.06488 0.00003 0.00000 0.00054 0.00054 2.06542 A4 1.74379 0.00003 0.00000 0.00026 0.00026 1.74405 A5 2.11130 -0.00001 0.00000 -0.00005 -0.00005 2.11125 A6 2.12544 0.00002 0.00000 -0.00027 -0.00027 2.12517 A7 1.78203 -0.00002 0.00000 -0.00067 -0.00067 1.78136 A8 1.97861 0.00001 0.00000 0.00001 0.00001 1.97862 A9 1.91756 0.00002 0.00000 0.00022 0.00022 1.91778 A10 1.57256 -0.00002 0.00000 -0.00037 -0.00037 1.57220 A11 1.56339 -0.00003 0.00000 0.00012 0.00012 1.56351 A12 2.10600 0.00001 0.00000 -0.00024 -0.00024 2.10576 A13 2.11036 0.00000 0.00000 -0.00017 -0.00017 2.11019 A14 1.72032 0.00002 0.00000 0.00027 0.00027 1.72058 A15 1.99293 0.00000 0.00000 0.00045 0.00045 1.99338 A16 2.04361 -0.00004 0.00000 -0.00034 -0.00034 2.04326 A17 1.28214 -0.00002 0.00000 0.00002 0.00002 1.28216 A18 1.91870 0.00000 0.00000 -0.00069 -0.00069 1.91802 A19 2.10608 0.00001 0.00000 -0.00024 -0.00024 2.10585 A20 1.72289 0.00000 0.00000 -0.00133 -0.00133 1.72157 A21 2.11010 0.00000 0.00000 -0.00004 -0.00004 2.11007 A22 1.57108 -0.00001 0.00000 0.00077 0.00077 1.57185 A23 1.56314 -0.00003 0.00000 0.00012 0.00012 1.56326 A24 2.04225 -0.00003 0.00000 0.00056 0.00056 2.04281 A25 1.99332 0.00000 0.00000 0.00023 0.00023 1.99356 A26 1.74488 0.00002 0.00000 -0.00059 -0.00060 1.74428 A27 1.78326 -0.00004 0.00000 -0.00200 -0.00200 1.78127 A28 2.11114 -0.00001 0.00000 0.00008 0.00008 2.11123 A29 2.12586 0.00002 0.00000 -0.00047 -0.00047 2.12540 A30 1.97849 0.00001 0.00000 0.00014 0.00014 1.97863 A31 2.10752 -0.00003 0.00000 -0.00066 -0.00066 2.10686 A32 2.06494 0.00002 0.00000 0.00046 0.00046 2.06540 A33 2.09674 0.00001 0.00000 0.00015 0.00015 2.09689 A34 1.42497 0.00004 0.00000 -0.00372 -0.00372 1.42126 D1 1.04094 -0.00002 0.00000 -0.00025 -0.00025 1.04069 D2 2.97261 -0.00004 0.00000 -0.00092 -0.00092 2.97170 D3 -0.58206 0.00005 0.00000 -0.00180 -0.00180 -0.58386 D4 -1.91852 -0.00002 0.00000 -0.00003 -0.00003 -1.91855 D5 0.01315 -0.00003 0.00000 -0.00070 -0.00070 0.01246 D6 2.74167 0.00005 0.00000 -0.00158 -0.00158 2.74009 D7 -0.00113 0.00001 0.00000 0.00128 0.00128 0.00016 D8 -2.96404 0.00002 0.00000 0.00163 0.00163 -2.96241 D9 2.96159 0.00001 0.00000 0.00103 0.00103 2.96262 D10 -0.00132 0.00001 0.00000 0.00138 0.00138 0.00005 D11 -0.90992 -0.00002 0.00000 0.00022 0.00022 -0.90970 D12 1.23481 -0.00001 0.00000 -0.00015 -0.00015 1.23466 D13 -3.05545 -0.00001 0.00000 0.00030 0.00030 -3.05515 D14 -3.08930 -0.00002 0.00000 0.00041 0.00041 -3.08889 D15 -0.94458 -0.00001 0.00000 0.00004 0.00004 -0.94454 D16 1.04835 -0.00001 0.00000 0.00049 0.00049 1.04884 D17 0.00241 -0.00001 0.00000 -0.00132 -0.00132 0.00109 D18 1.79033 -0.00001 0.00000 -0.00093 -0.00093 1.78940 D19 -0.45575 0.00001 0.00000 -0.00036 -0.00036 -0.45611 D20 -1.77746 0.00003 0.00000 -0.00098 -0.00098 -1.77845 D21 -1.78657 0.00000 0.00000 -0.00089 -0.00089 -1.78745 D22 0.00136 0.00000 0.00000 -0.00050 -0.00050 0.00086 D23 -2.24472 0.00002 0.00000 0.00008 0.00008 -2.24465 D24 2.71675 0.00004 0.00000 -0.00055 -0.00055 2.71620 D25 1.78193 -0.00004 0.00000 -0.00110 -0.00110 1.78084 D26 -2.71333 -0.00004 0.00000 -0.00071 -0.00071 -2.71404 D27 1.32378 -0.00001 0.00000 -0.00013 -0.00013 1.32364 D28 0.00206 0.00000 0.00000 -0.00076 -0.00076 0.00130 D29 0.45900 -0.00002 0.00000 -0.00127 -0.00127 0.45773 D30 2.24692 -0.00002 0.00000 -0.00088 -0.00088 2.24604 D31 0.00084 0.00000 0.00000 -0.00031 -0.00031 0.00054 D32 -1.32087 0.00002 0.00000 -0.00093 -0.00093 -1.32181 D33 0.90549 0.00003 0.00000 0.00233 0.00233 0.90782 D34 3.08557 0.00002 0.00000 0.00146 0.00146 3.08704 D35 -1.23895 0.00002 0.00000 0.00241 0.00241 -1.23654 D36 0.94113 0.00000 0.00000 0.00155 0.00155 0.94268 D37 3.05090 0.00002 0.00000 0.00218 0.00218 3.05308 D38 -1.05220 0.00001 0.00000 0.00132 0.00132 -1.05089 D39 -1.03856 0.00000 0.00000 -0.00191 -0.00191 -1.04047 D40 1.92111 0.00000 0.00000 -0.00223 -0.00223 1.91888 D41 -2.97246 0.00003 0.00000 0.00095 0.00095 -2.97151 D42 -0.01279 0.00003 0.00000 0.00063 0.00063 -0.01217 D43 0.58183 -0.00003 0.00000 0.00163 0.00163 0.58346 D44 -2.74169 -0.00004 0.00000 0.00131 0.00131 -2.74038 D45 -2.14020 0.00002 0.00000 -0.00155 -0.00155 -2.14175 D46 1.38541 -0.00004 0.00000 -0.00092 -0.00092 1.38449 D47 0.39538 -0.00002 0.00000 0.00020 0.00020 0.39558 Item Value Threshold Converged? Maximum Force 0.000357 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.004209 0.001800 NO RMS Displacement 0.001149 0.001200 YES Predicted change in Energy=-1.909149D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.261590 0.703339 0.298209 2 6 0 0.390319 1.409484 -0.505539 3 6 0 -1.454662 0.693608 0.239698 4 6 0 -1.457462 -0.688171 0.238794 5 6 0 0.385280 -1.411017 -0.505327 6 6 0 1.258981 -0.707822 0.298360 7 1 0 1.840933 1.219613 1.063183 8 1 0 0.277447 2.480123 -0.398185 9 1 0 -1.298961 1.244984 1.159127 10 1 0 -1.304795 -1.241453 1.157576 11 1 0 0.268397 -2.481187 -0.397562 12 1 0 1.836380 -1.226050 1.063488 13 1 0 0.079706 -1.040398 -1.478818 14 1 0 -1.977088 -1.242642 -0.532570 15 1 0 -1.972999 1.251306 -0.530208 16 1 0 0.083664 1.039682 -1.479025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379769 0.000000 3 C 2.716899 2.114666 0.000000 4 C 3.055008 2.892833 1.381782 0.000000 5 C 2.425714 2.820505 2.893077 2.114692 0.000000 6 C 1.411164 2.425657 3.054719 2.717167 1.379764 7 H 1.089661 2.145045 3.437405 3.898546 3.391071 8 H 2.147199 1.081911 2.568800 3.667934 3.894107 9 H 2.755173 2.377360 1.083332 2.146911 3.558289 10 H 3.332725 3.559049 2.146956 1.083322 2.377047 11 H 3.407599 3.894078 3.668018 2.568744 1.081915 12 H 2.153736 3.391014 3.898035 3.437852 2.145014 13 H 2.755956 2.654369 2.883463 2.331767 1.085549 14 H 3.868600 3.555154 2.149045 1.082798 2.368517 15 H 3.383653 2.368734 1.082800 2.149119 3.556692 16 H 2.158517 1.085572 2.332429 2.882958 2.654239 6 7 8 9 10 6 C 0.000000 7 H 2.153747 0.000000 8 H 3.407577 2.483741 0.000000 9 H 3.331282 3.141461 2.536898 0.000000 10 H 2.756077 3.995167 4.332898 2.486444 0.000000 11 H 2.147181 4.278149 4.961318 4.331771 2.535809 12 H 1.089665 2.445668 4.278140 3.993184 3.142622 13 H 2.158624 3.830318 3.687945 3.752659 2.984599 14 H 3.383581 4.815227 4.354304 3.083826 1.818948 15 H 3.869161 4.133518 2.567475 1.818851 3.083659 16 H 2.755765 3.095672 1.811253 2.985573 3.752740 11 12 13 14 15 11 H 0.000000 12 H 2.483667 0.000000 13 H 1.811240 3.095754 0.000000 14 H 2.567961 4.134031 2.273034 0.000000 15 H 4.355795 4.815447 3.219528 2.493953 0.000000 16 H 3.687846 3.830134 2.080084 3.217371 2.274841 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 1.260410 -0.705545 -0.284815 2 6 0 0.379609 -1.410106 0.509885 3 6 0 -1.456282 -0.691074 -0.254515 4 6 0 -1.456681 0.690708 -0.253725 5 6 0 0.379492 1.410399 0.509449 6 6 0 1.260264 0.705619 -0.285079 7 1 0 1.846764 -1.222889 -1.043699 8 1 0 0.265991 -2.480555 0.401431 9 1 0 -1.292003 -1.242794 -1.172244 10 1 0 -1.293517 1.243650 -1.170905 11 1 0 0.265601 2.480763 0.400409 12 1 0 1.846480 1.222779 -1.044202 13 1 0 0.063179 1.040391 1.479736 14 1 0 -1.983321 1.246146 0.512168 15 1 0 -1.983558 -1.247806 0.510001 16 1 0 0.063507 -1.039693 1.480111 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992894 3.8662330 2.4556160 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 144.0483422659 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: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\new-exercise1\product-new-ts1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000023 0.000030 -0.000974 Ang= -0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860353669 A.U. after 13 cycles NFock= 12 Conv=0.24D-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 -0.000041407 0.000002851 -0.000018910 2 6 0.000060599 -0.000013907 0.000002667 3 6 -0.000015798 -0.000082141 0.000013816 4 6 -0.000019854 0.000092121 0.000008306 5 6 0.000051337 0.000017467 0.000024367 6 6 -0.000033350 -0.000013389 -0.000030009 7 1 0.000003260 0.000003893 -0.000006111 8 1 0.000006951 0.000000873 0.000005646 9 1 -0.000025176 -0.000003783 0.000002023 10 1 -0.000010658 0.000004173 -0.000003076 11 1 0.000016876 -0.000003155 -0.000001162 12 1 0.000004836 -0.000003829 -0.000006968 13 1 0.000051888 -0.000005549 -0.000027360 14 1 -0.000055039 -0.000000914 0.000034577 15 1 -0.000012620 -0.000004319 0.000010791 16 1 0.000018156 0.000009608 -0.000008599 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092121 RMS 0.000027997 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000074118 RMS 0.000013816 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 --- -0.07898 0.00141 0.00808 0.00901 0.01038 Eigenvalues --- 0.01330 0.01435 0.01565 0.01665 0.01930 Eigenvalues --- 0.02113 0.02444 0.02646 0.02901 0.03398 Eigenvalues --- 0.03513 0.04141 0.04663 0.05070 0.05520 Eigenvalues --- 0.05987 0.06204 0.06978 0.08143 0.09264 Eigenvalues --- 0.10748 0.10973 0.12151 0.21748 0.22625 Eigenvalues --- 0.24364 0.26078 0.26423 0.27097 0.27194 Eigenvalues --- 0.27309 0.27687 0.27893 0.39747 0.60246 Eigenvalues --- 0.61690 0.67955 Eigenvectors required to have negative eigenvalues: R4 R11 D3 D6 D43 1 -0.53837 -0.50358 -0.22114 -0.20656 0.19646 D44 A34 D24 D26 R2 1 0.18288 -0.17698 -0.16329 0.15401 -0.14131 RFO step: Lambda0=3.206789202D-08 Lambda=-2.73127037D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00072466 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60739 -0.00005 0.00000 0.00006 0.00006 2.60744 R2 2.66671 -0.00001 0.00000 -0.00014 -0.00014 2.66658 R3 2.05916 0.00000 0.00000 0.00001 0.00001 2.05917 R4 3.99614 0.00004 0.00000 -0.00008 -0.00008 3.99606 R5 2.04452 0.00000 0.00000 0.00002 0.00002 2.04454 R6 2.05143 -0.00001 0.00000 -0.00003 -0.00003 2.05141 R7 2.61119 -0.00007 0.00000 -0.00001 -0.00001 2.61118 R8 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 R9 2.04620 0.00000 0.00000 -0.00001 -0.00001 2.04619 R10 4.40765 0.00002 0.00000 0.00033 0.00033 4.40798 R11 3.99619 0.00004 0.00000 0.00037 0.00037 3.99656 R12 2.04718 -0.00001 0.00000 0.00000 0.00000 2.04718 R13 4.40640 0.00002 0.00000 0.00106 0.00106 4.40746 R14 2.04619 0.00000 0.00000 -0.00001 -0.00001 2.04618 R15 2.60738 -0.00006 0.00000 0.00001 0.00001 2.60739 R16 2.04452 0.00000 0.00000 0.00000 0.00000 2.04452 R17 2.05139 0.00000 0.00000 -0.00001 -0.00001 2.05138 R18 2.05917 0.00000 0.00000 0.00001 0.00001 2.05918 R19 4.29541 0.00004 0.00000 0.00288 0.00288 4.29829 A1 2.10677 0.00000 0.00000 0.00009 0.00009 2.10686 A2 2.09694 -0.00001 0.00000 -0.00009 -0.00009 2.09684 A3 2.06542 0.00000 0.00000 0.00001 0.00001 2.06543 A4 1.74405 0.00000 0.00000 0.00012 0.00012 1.74417 A5 2.11125 0.00000 0.00000 -0.00013 -0.00013 2.11113 A6 2.12517 0.00001 0.00000 0.00002 0.00002 2.12519 A7 1.78136 0.00000 0.00000 -0.00008 -0.00008 1.78128 A8 1.97862 0.00000 0.00000 0.00001 0.00001 1.97863 A9 1.91778 0.00000 0.00000 0.00008 0.00008 1.91787 A10 1.57220 0.00001 0.00000 -0.00031 -0.00031 1.57188 A11 1.56351 0.00001 0.00000 0.00062 0.00062 1.56413 A12 2.10576 -0.00001 0.00000 -0.00004 -0.00004 2.10572 A13 2.11019 0.00000 0.00000 -0.00008 -0.00008 2.11011 A14 1.72058 0.00000 0.00000 0.00065 0.00065 1.72124 A15 1.99338 0.00000 0.00000 -0.00004 -0.00004 1.99334 A16 2.04326 0.00000 0.00000 -0.00048 -0.00048 2.04278 A17 1.28216 0.00000 0.00000 0.00015 0.00015 1.28231 A18 1.91802 0.00000 0.00000 -0.00010 -0.00010 1.91792 A19 2.10585 -0.00001 0.00000 -0.00012 -0.00012 2.10573 A20 1.72157 0.00000 0.00000 -0.00060 -0.00060 1.72097 A21 2.11007 0.00000 0.00000 0.00013 0.00013 2.11020 A22 1.57185 0.00000 0.00000 0.00016 0.00016 1.57201 A23 1.56326 0.00001 0.00000 0.00029 0.00029 1.56356 A24 2.04281 0.00000 0.00000 0.00021 0.00021 2.04302 A25 1.99356 0.00000 0.00000 -0.00016 -0.00016 1.99340 A26 1.74428 0.00001 0.00000 -0.00029 -0.00029 1.74399 A27 1.78127 0.00001 0.00000 0.00031 0.00031 1.78158 A28 2.11123 -0.00001 0.00000 -0.00003 -0.00003 2.11120 A29 2.12540 0.00000 0.00000 -0.00010 -0.00010 2.12529 A30 1.97863 0.00000 0.00000 -0.00002 -0.00002 1.97861 A31 2.10686 0.00000 0.00000 -0.00003 -0.00003 2.10683 A32 2.06540 0.00000 0.00000 0.00006 0.00006 2.06546 A33 2.09689 0.00000 0.00000 -0.00003 -0.00003 2.09686 A34 1.42126 0.00001 0.00000 -0.00087 -0.00087 1.42038 D1 1.04069 0.00000 0.00000 0.00012 0.00012 1.04081 D2 2.97170 0.00000 0.00000 0.00005 0.00005 2.97175 D3 -0.58386 0.00000 0.00000 -0.00023 -0.00023 -0.58409 D4 -1.91855 -0.00001 0.00000 0.00002 0.00002 -1.91853 D5 0.01246 0.00000 0.00000 -0.00004 -0.00004 0.01242 D6 2.74009 0.00000 0.00000 -0.00032 -0.00032 2.73976 D7 0.00016 0.00000 0.00000 -0.00040 -0.00040 -0.00024 D8 -2.96241 -0.00001 0.00000 -0.00042 -0.00042 -2.96283 D9 2.96262 0.00000 0.00000 -0.00032 -0.00032 2.96230 D10 0.00005 0.00000 0.00000 -0.00034 -0.00034 -0.00029 D11 -0.90970 0.00001 0.00000 0.00128 0.00128 -0.90842 D12 1.23466 0.00000 0.00000 0.00112 0.00112 1.23578 D13 -3.05515 0.00000 0.00000 0.00108 0.00108 -3.05407 D14 -3.08889 0.00001 0.00000 0.00140 0.00140 -3.08750 D15 -0.94454 0.00000 0.00000 0.00124 0.00124 -0.94330 D16 1.04884 0.00000 0.00000 0.00120 0.00120 1.05004 D17 0.00109 0.00000 0.00000 -0.00153 -0.00153 -0.00044 D18 1.78940 0.00000 0.00000 -0.00146 -0.00146 1.78794 D19 -0.45611 0.00000 0.00000 -0.00113 -0.00113 -0.45723 D20 -1.77845 -0.00001 0.00000 -0.00190 -0.00190 -1.78035 D21 -1.78745 -0.00001 0.00000 -0.00117 -0.00117 -1.78863 D22 0.00086 0.00000 0.00000 -0.00110 -0.00110 -0.00024 D23 -2.24465 0.00000 0.00000 -0.00077 -0.00077 -2.24541 D24 2.71620 -0.00002 0.00000 -0.00154 -0.00154 2.71465 D25 1.78084 0.00001 0.00000 -0.00072 -0.00072 1.78011 D26 -2.71404 0.00001 0.00000 -0.00065 -0.00065 -2.71469 D27 1.32364 0.00001 0.00000 -0.00032 -0.00032 1.32332 D28 0.00130 0.00000 0.00000 -0.00109 -0.00109 0.00021 D29 0.45773 0.00000 0.00000 -0.00128 -0.00128 0.45645 D30 2.24604 0.00000 0.00000 -0.00120 -0.00120 2.24483 D31 0.00054 0.00000 0.00000 -0.00087 -0.00087 -0.00033 D32 -1.32181 -0.00001 0.00000 -0.00165 -0.00165 -1.32345 D33 0.90782 0.00000 0.00000 0.00132 0.00132 0.90913 D34 3.08704 -0.00001 0.00000 0.00129 0.00129 3.08833 D35 -1.23654 0.00000 0.00000 0.00140 0.00140 -1.23514 D36 0.94268 0.00000 0.00000 0.00138 0.00138 0.94405 D37 3.05308 0.00000 0.00000 0.00156 0.00156 3.05464 D38 -1.05089 0.00000 0.00000 0.00153 0.00153 -1.04935 D39 -1.04047 0.00001 0.00000 -0.00001 -0.00001 -1.04047 D40 1.91888 0.00001 0.00000 0.00003 0.00003 1.91891 D41 -2.97151 -0.00001 0.00000 -0.00018 -0.00018 -2.97169 D42 -0.01217 0.00000 0.00000 -0.00014 -0.00014 -0.01231 D43 0.58346 0.00000 0.00000 0.00026 0.00026 0.58372 D44 -2.74038 0.00000 0.00000 0.00030 0.00030 -2.74008 D45 -2.14175 0.00000 0.00000 -0.00017 -0.00017 -2.14192 D46 1.38449 0.00001 0.00000 0.00023 0.00023 1.38472 D47 0.39558 0.00000 0.00000 0.00028 0.00028 0.39586 Item Value Threshold Converged? Maximum Force 0.000074 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.003058 0.001800 NO RMS Displacement 0.000725 0.001200 YES Predicted change in Energy=-1.205307D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.261483 0.703061 0.298483 2 6 0 0.390434 1.409541 -0.505263 3 6 0 -1.454859 0.693687 0.239096 4 6 0 -1.457336 -0.688090 0.239312 5 6 0 0.385246 -1.410978 -0.505719 6 6 0 1.258985 -0.708028 0.298150 7 1 0 1.840612 1.219136 1.063764 8 1 0 0.277646 2.480152 -0.397441 9 1 0 -1.299663 1.245810 1.158163 10 1 0 -1.303897 -1.240481 1.158501 11 1 0 0.268569 -2.481219 -0.398421 12 1 0 1.836493 -1.226536 1.063012 13 1 0 0.079816 -1.040048 -1.479130 14 1 0 -1.977658 -1.243423 -0.530952 15 1 0 -1.973378 1.250560 -0.531278 16 1 0 0.084239 1.040253 -1.479073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379800 0.000000 3 C 2.717008 2.114622 0.000000 4 C 3.054633 2.892871 1.381779 0.000000 5 C 2.425633 2.820524 2.893156 2.114886 0.000000 6 C 1.411092 2.425686 3.055036 2.717031 1.379770 7 H 1.089668 2.145021 3.437485 3.897908 3.390998 8 H 2.147160 1.081922 2.568699 3.667884 3.894123 9 H 2.755557 2.377019 1.083332 2.146886 3.558924 10 H 3.331391 3.558298 2.146881 1.083322 2.377373 11 H 3.407520 3.894133 3.668332 2.569194 1.081916 12 H 2.153714 3.391087 3.898601 3.437690 2.145007 13 H 2.755844 2.654315 2.883291 2.332328 1.085544 14 H 3.868954 3.556225 2.149113 1.082791 2.368972 15 H 3.384167 2.369295 1.082796 2.149064 3.556338 16 H 2.158543 1.085557 2.332604 2.883829 2.654535 6 7 8 9 10 6 C 0.000000 7 H 2.153698 0.000000 8 H 3.407545 2.483575 0.000000 9 H 3.332234 3.141807 2.536022 0.000000 10 H 2.755372 3.993323 4.331899 2.486294 0.000000 11 H 2.147171 4.278075 4.961379 4.332787 2.536944 12 H 1.089669 2.445675 4.278138 3.994624 3.141872 13 H 2.158565 3.830225 3.687953 3.752789 2.985286 14 H 3.383773 4.815236 4.355368 3.083677 1.818850 15 H 3.869391 4.134207 2.568447 1.818825 3.083641 16 H 2.755910 3.095620 1.811255 2.985373 3.753061 11 12 13 14 15 11 H 0.000000 12 H 2.483627 0.000000 13 H 1.811224 3.095671 0.000000 14 H 2.568120 4.133855 2.274556 0.000000 15 H 4.355473 4.815899 3.218838 2.493987 0.000000 16 H 3.688164 3.830264 2.080306 3.219555 2.275156 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 1.259212 -0.707268 -0.285093 2 6 0 0.377555 -1.410747 0.509669 3 6 0 -1.457555 -0.688925 -0.253856 4 6 0 -1.455469 0.692853 -0.254262 5 6 0 0.381669 1.409773 0.509735 6 6 0 1.261366 0.703822 -0.284954 7 1 0 1.844533 -1.225367 -1.044270 8 1 0 0.262358 -2.480998 0.400811 9 1 0 -1.294667 -1.241698 -1.171200 10 1 0 -1.290693 1.244593 -1.171878 11 1 0 0.269642 2.480376 0.401106 12 1 0 1.848476 1.220305 -1.043853 13 1 0 0.064948 1.040002 1.479973 14 1 0 -1.981910 1.250016 0.510502 15 1 0 -1.985862 -1.243967 0.511170 16 1 0 0.062507 -1.040303 1.480210 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992154 3.8660805 2.4555810 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 144.0470353413 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: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\new-exercise1\product-new-ts1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000007 -0.000019 0.000763 Ang= 0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860219168 A.U. after 12 cycles NFock= 11 Conv=0.62D-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 -0.000032850 0.000055476 -0.000023219 2 6 0.000045465 -0.000015912 0.000016294 3 6 -0.000004610 -0.000061631 0.000013872 4 6 -0.000008295 0.000051340 0.000006656 5 6 0.000036015 0.000014436 0.000011106 6 6 -0.000032204 -0.000045049 -0.000018953 7 1 0.000004590 0.000002828 -0.000004904 8 1 0.000001309 -0.000001255 0.000001128 9 1 -0.000012310 -0.000000119 0.000001361 10 1 -0.000009579 -0.000003250 -0.000000906 11 1 -0.000000103 0.000002878 0.000006560 12 1 0.000001805 -0.000001899 -0.000002255 13 1 0.000023601 -0.000003828 -0.000018201 14 1 -0.000019059 0.000003168 0.000012267 15 1 -0.000001149 0.000001632 0.000003858 16 1 0.000007375 0.000001186 -0.000004662 ------------------------------------------------------------------- Cartesian Forces: Max 0.000061631 RMS 0.000020915 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000050739 RMS 0.000009375 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 --- -0.08137 0.00214 0.00783 0.00908 0.01042 Eigenvalues --- 0.01317 0.01413 0.01575 0.01658 0.01904 Eigenvalues --- 0.02113 0.02448 0.02647 0.02918 0.03403 Eigenvalues --- 0.03543 0.04148 0.04681 0.05067 0.05516 Eigenvalues --- 0.05987 0.06217 0.06967 0.08140 0.09231 Eigenvalues --- 0.10754 0.10973 0.12150 0.21747 0.22625 Eigenvalues --- 0.24364 0.26078 0.26424 0.27096 0.27195 Eigenvalues --- 0.27309 0.27687 0.27893 0.39847 0.60245 Eigenvalues --- 0.61694 0.67884 Eigenvectors required to have negative eigenvalues: R4 R11 D3 D6 D43 1 -0.53978 -0.51113 -0.21717 -0.20196 0.19385 D44 A34 D26 D24 R2 1 0.18038 -0.17292 0.15769 -0.15191 -0.14056 RFO step: Lambda0=1.312368290D-08 Lambda=-6.06281567D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00014200 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60744 -0.00005 0.00000 -0.00004 -0.00004 2.60741 R2 2.66658 0.00003 0.00000 0.00003 0.00003 2.66661 R3 2.05917 0.00000 0.00000 0.00000 0.00000 2.05917 R4 3.99606 0.00002 0.00000 0.00009 0.00009 3.99615 R5 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R6 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R7 2.61118 -0.00005 0.00000 -0.00002 -0.00002 2.61117 R8 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 R9 2.04619 0.00000 0.00000 0.00000 0.00000 2.04619 R10 4.40798 0.00001 0.00000 0.00016 0.00016 4.40814 R11 3.99656 0.00001 0.00000 -0.00018 -0.00018 3.99637 R12 2.04718 0.00000 0.00000 0.00001 0.00001 2.04719 R13 4.40746 0.00001 0.00000 0.00071 0.00071 4.40817 R14 2.04618 0.00000 0.00000 0.00000 0.00000 2.04618 R15 2.60739 -0.00004 0.00000 0.00000 0.00000 2.60739 R16 2.04452 0.00000 0.00000 0.00000 0.00000 2.04453 R17 2.05138 0.00000 0.00000 0.00002 0.00002 2.05140 R18 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R19 4.29829 0.00001 0.00000 0.00123 0.00123 4.29952 A1 2.10686 0.00000 0.00000 -0.00003 -0.00003 2.10683 A2 2.09684 0.00000 0.00000 0.00002 0.00002 2.09686 A3 2.06543 0.00000 0.00000 0.00002 0.00002 2.06546 A4 1.74417 0.00000 0.00000 -0.00006 -0.00006 1.74411 A5 2.11113 0.00000 0.00000 -0.00001 -0.00001 2.11112 A6 2.12519 0.00000 0.00000 -0.00002 -0.00002 2.12517 A7 1.78128 0.00000 0.00000 0.00009 0.00009 1.78137 A8 1.97863 0.00000 0.00000 0.00000 0.00000 1.97863 A9 1.91787 0.00000 0.00000 0.00009 0.00009 1.91796 A10 1.57188 0.00000 0.00000 0.00011 0.00011 1.57199 A11 1.56413 0.00000 0.00000 -0.00013 -0.00013 1.56401 A12 2.10572 0.00000 0.00000 0.00001 0.00001 2.10573 A13 2.11011 0.00000 0.00000 0.00000 0.00000 2.11011 A14 1.72124 0.00000 0.00000 0.00011 0.00011 1.72135 A15 1.99334 0.00000 0.00000 -0.00005 -0.00005 1.99329 A16 2.04278 0.00000 0.00000 0.00008 0.00008 2.04286 A17 1.28231 0.00000 0.00000 -0.00013 -0.00013 1.28218 A18 1.91792 0.00000 0.00000 -0.00009 -0.00009 1.91783 A19 2.10573 0.00000 0.00000 0.00001 0.00001 2.10574 A20 1.72097 0.00000 0.00000 -0.00010 -0.00010 1.72087 A21 2.11020 0.00000 0.00000 -0.00002 -0.00002 2.11017 A22 1.57201 0.00000 0.00000 0.00012 0.00012 1.57213 A23 1.56356 0.00000 0.00000 0.00021 0.00021 1.56377 A24 2.04302 0.00000 0.00000 0.00006 0.00006 2.04308 A25 1.99340 0.00000 0.00000 -0.00008 -0.00008 1.99332 A26 1.74399 0.00000 0.00000 -0.00007 -0.00007 1.74393 A27 1.78158 0.00000 0.00000 -0.00024 -0.00024 1.78135 A28 2.11120 0.00000 0.00000 -0.00002 -0.00002 2.11118 A29 2.12529 0.00000 0.00000 -0.00004 -0.00004 2.12526 A30 1.97861 0.00000 0.00000 0.00000 0.00000 1.97860 A31 2.10683 0.00000 0.00000 0.00001 0.00001 2.10683 A32 2.06546 0.00000 0.00000 -0.00001 -0.00001 2.06545 A33 2.09686 0.00000 0.00000 0.00000 0.00000 2.09686 A34 1.42038 0.00000 0.00000 -0.00045 -0.00045 1.41993 D1 1.04081 0.00000 0.00000 -0.00015 -0.00015 1.04066 D2 2.97175 0.00000 0.00000 -0.00009 -0.00009 2.97166 D3 -0.58409 0.00000 0.00000 -0.00016 -0.00016 -0.58425 D4 -1.91853 -0.00001 0.00000 -0.00021 -0.00021 -1.91874 D5 0.01242 0.00000 0.00000 -0.00015 -0.00015 0.01227 D6 2.73976 0.00000 0.00000 -0.00022 -0.00022 2.73954 D7 -0.00024 0.00000 0.00000 0.00018 0.00018 -0.00006 D8 -2.96283 0.00000 0.00000 0.00016 0.00016 -2.96267 D9 2.96230 0.00000 0.00000 0.00024 0.00024 2.96255 D10 -0.00029 0.00000 0.00000 0.00022 0.00022 -0.00006 D11 -0.90842 0.00000 0.00000 0.00006 0.00006 -0.90836 D12 1.23578 0.00000 0.00000 0.00014 0.00014 1.23591 D13 -3.05407 0.00000 0.00000 0.00009 0.00009 -3.05398 D14 -3.08750 0.00000 0.00000 0.00006 0.00006 -3.08744 D15 -0.94330 0.00000 0.00000 0.00014 0.00014 -0.94316 D16 1.05004 0.00000 0.00000 0.00009 0.00009 1.05013 D17 -0.00044 0.00000 0.00000 -0.00011 -0.00011 -0.00055 D18 1.78794 0.00000 0.00000 -0.00002 -0.00002 1.78792 D19 -0.45723 0.00000 0.00000 -0.00002 -0.00002 -0.45725 D20 -1.78035 0.00000 0.00000 -0.00030 -0.00030 -1.78065 D21 -1.78863 -0.00001 0.00000 -0.00031 -0.00031 -1.78894 D22 -0.00024 0.00000 0.00000 -0.00022 -0.00022 -0.00046 D23 -2.24541 0.00000 0.00000 -0.00022 -0.00022 -2.24563 D24 2.71465 -0.00001 0.00000 -0.00051 -0.00051 2.71415 D25 1.78011 0.00000 0.00000 -0.00020 -0.00020 1.77991 D26 -2.71469 0.00000 0.00000 -0.00011 -0.00011 -2.71480 D27 1.32332 0.00000 0.00000 -0.00011 -0.00011 1.32322 D28 0.00021 0.00000 0.00000 -0.00039 -0.00039 -0.00019 D29 0.45645 0.00000 0.00000 -0.00011 -0.00011 0.45634 D30 2.24483 0.00000 0.00000 -0.00002 -0.00002 2.24482 D31 -0.00033 0.00000 0.00000 -0.00002 -0.00002 -0.00035 D32 -1.32345 0.00000 0.00000 -0.00030 -0.00030 -1.32376 D33 0.90913 0.00000 0.00000 0.00016 0.00016 0.90930 D34 3.08833 0.00000 0.00000 0.00003 0.00003 3.08836 D35 -1.23514 0.00000 0.00000 0.00012 0.00012 -1.23502 D36 0.94405 0.00000 0.00000 0.00000 0.00000 0.94405 D37 3.05464 0.00000 0.00000 0.00021 0.00021 3.05485 D38 -1.04935 0.00000 0.00000 0.00008 0.00008 -1.04927 D39 -1.04047 0.00000 0.00000 -0.00026 -0.00026 -1.04073 D40 1.91891 0.00000 0.00000 -0.00024 -0.00024 1.91867 D41 -2.97169 0.00000 0.00000 0.00009 0.00009 -2.97160 D42 -0.01231 0.00000 0.00000 0.00011 0.00011 -0.01220 D43 0.58372 0.00000 0.00000 0.00025 0.00025 0.58397 D44 -2.74008 0.00000 0.00000 0.00027 0.00027 -2.73981 D45 -2.14192 0.00000 0.00000 -0.00017 -0.00017 -2.14210 D46 1.38472 0.00000 0.00000 -0.00002 -0.00002 1.38471 D47 0.39586 0.00000 0.00000 -0.00004 -0.00004 0.39582 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000568 0.001800 YES RMS Displacement 0.000142 0.001200 YES Predicted change in Energy=-2.375228D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3798 -DE/DX = -0.0001 ! ! R2 R(1,6) 1.4111 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0897 -DE/DX = 0.0 ! ! R4 R(2,3) 2.1146 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0819 -DE/DX = 0.0 ! ! R6 R(2,16) 1.0856 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3818 -DE/DX = 0.0 ! ! R8 R(3,9) 1.0833 -DE/DX = 0.0 ! ! R9 R(3,15) 1.0828 -DE/DX = 0.0 ! ! R10 R(3,16) 2.3326 -DE/DX = 0.0 ! ! R11 R(4,5) 2.1149 -DE/DX = 0.0 ! ! R12 R(4,10) 1.0833 -DE/DX = 0.0 ! ! R13 R(4,13) 2.3323 -DE/DX = 0.0 ! ! R14 R(4,14) 1.0828 -DE/DX = 0.0 ! ! R15 R(5,6) 1.3798 -DE/DX = 0.0 ! ! R16 R(5,11) 1.0819 -DE/DX = 0.0 ! ! R17 R(5,13) 1.0855 -DE/DX = 0.0 ! ! R18 R(6,12) 1.0897 -DE/DX = 0.0 ! ! R19 R(13,14) 2.2746 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.7144 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.1401 -DE/DX = 0.0 ! ! A3 A(6,1,7) 118.3407 -DE/DX = 0.0 ! ! A4 A(1,2,3) 99.9335 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.9588 -DE/DX = 0.0 ! ! A6 A(1,2,16) 121.7645 -DE/DX = 0.0 ! ! A7 A(3,2,8) 102.06 -DE/DX = 0.0 ! ! A8 A(8,2,16) 113.3671 -DE/DX = 0.0 ! ! A9 A(2,3,4) 109.8856 -DE/DX = 0.0 ! ! A10 A(2,3,9) 90.0624 -DE/DX = 0.0 ! ! A11 A(2,3,15) 89.6182 -DE/DX = 0.0 ! ! A12 A(4,3,9) 120.6489 -DE/DX = 0.0 ! ! A13 A(4,3,15) 120.9002 -DE/DX = 0.0 ! ! A14 A(4,3,16) 98.6195 -DE/DX = 0.0 ! ! A15 A(9,3,15) 114.2099 -DE/DX = 0.0 ! ! A16 A(9,3,16) 117.0426 -DE/DX = 0.0 ! ! A17 A(15,3,16) 73.4709 -DE/DX = 0.0 ! ! A18 A(3,4,5) 109.8886 -DE/DX = 0.0 ! ! A19 A(3,4,10) 120.6493 -DE/DX = 0.0 ! ! A20 A(3,4,13) 98.6042 -DE/DX = 0.0 ! ! A21 A(3,4,14) 120.9053 -DE/DX = 0.0 ! ! A22 A(5,4,10) 90.0697 -DE/DX = 0.0 ! ! A23 A(5,4,14) 89.5853 -DE/DX = 0.0 ! ! A24 A(10,4,13) 117.0564 -DE/DX = 0.0 ! ! A25 A(10,4,14) 114.2134 -DE/DX = 0.0 ! ! A26 A(4,5,6) 99.9234 -DE/DX = 0.0 ! ! A27 A(4,5,11) 102.077 -DE/DX = 0.0 ! ! A28 A(6,5,11) 120.9629 -DE/DX = 0.0 ! ! A29 A(6,5,13) 121.7703 -DE/DX = 0.0 ! ! A30 A(11,5,13) 113.3657 -DE/DX = 0.0 ! ! A31 A(1,6,5) 120.7123 -DE/DX = 0.0 ! ! A32 A(1,6,12) 118.3421 -DE/DX = 0.0 ! ! A33 A(5,6,12) 120.1413 -DE/DX = 0.0 ! ! A34 A(5,13,14) 81.3819 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 59.6338 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 170.2688 -DE/DX = 0.0 ! ! D3 D(6,1,2,16) -33.4659 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -109.9235 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) 0.7115 -DE/DX = 0.0 ! ! D6 D(7,1,2,16) 156.9768 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -0.0138 -DE/DX = 0.0 ! ! D8 D(2,1,6,12) -169.7576 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) 169.7275 -DE/DX = 0.0 ! ! D10 D(7,1,6,12) -0.0163 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -52.0487 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 70.8048 -DE/DX = 0.0 ! ! D13 D(1,2,3,15) -174.9852 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -176.9004 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) -54.0469 -DE/DX = 0.0 ! ! D16 D(8,2,3,15) 60.1631 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -0.0254 -DE/DX = 0.0 ! ! D18 D(2,3,4,10) 102.4414 -DE/DX = 0.0 ! ! D19 D(2,3,4,13) -26.1974 -DE/DX = 0.0 ! ! D20 D(2,3,4,14) -102.0065 -DE/DX = 0.0 ! ! D21 D(9,3,4,5) -102.4807 -DE/DX = 0.0 ! ! D22 D(9,3,4,10) -0.0139 -DE/DX = 0.0 ! ! D23 D(9,3,4,13) -128.6527 -DE/DX = 0.0 ! ! D24 D(9,3,4,14) 155.5382 -DE/DX = 0.0 ! ! D25 D(15,3,4,5) 101.9929 -DE/DX = 0.0 ! ! D26 D(15,3,4,10) -155.5403 -DE/DX = 0.0 ! ! D27 D(15,3,4,13) 75.8209 -DE/DX = 0.0 ! ! D28 D(15,3,4,14) 0.0118 -DE/DX = 0.0 ! ! D29 D(16,3,4,5) 26.1528 -DE/DX = 0.0 ! ! D30 D(16,3,4,10) 128.6196 -DE/DX = 0.0 ! ! D31 D(16,3,4,13) -0.0192 -DE/DX = 0.0 ! ! D32 D(16,3,4,14) -75.8283 -DE/DX = 0.0 ! ! D33 D(3,4,5,6) 52.0895 -DE/DX = 0.0 ! ! D34 D(3,4,5,11) 176.948 -DE/DX = 0.0 ! ! D35 D(10,4,5,6) -70.7683 -DE/DX = 0.0 ! ! D36 D(10,4,5,11) 54.0902 -DE/DX = 0.0 ! ! D37 D(14,4,5,6) 175.0181 -DE/DX = 0.0 ! ! D38 D(14,4,5,11) -60.1234 -DE/DX = 0.0 ! ! D39 D(4,5,6,1) -59.6146 -DE/DX = 0.0 ! ! D40 D(4,5,6,12) 109.9453 -DE/DX = 0.0 ! ! D41 D(11,5,6,1) -170.2652 -DE/DX = 0.0 ! ! D42 D(11,5,6,12) -0.7053 -DE/DX = 0.0 ! ! D43 D(13,5,6,1) 33.4448 -DE/DX = 0.0 ! ! D44 D(13,5,6,12) -156.9953 -DE/DX = 0.0 ! ! D45 D(6,5,13,14) -122.7232 -DE/DX = 0.0 ! ! D46 D(11,5,13,14) 79.3389 -DE/DX = 0.0 ! ! D47 D(14,5,13,4) 22.6808 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.261483 0.703061 0.298483 2 6 0 0.390434 1.409541 -0.505263 3 6 0 -1.454859 0.693687 0.239096 4 6 0 -1.457336 -0.688090 0.239312 5 6 0 0.385246 -1.410978 -0.505719 6 6 0 1.258985 -0.708028 0.298150 7 1 0 1.840612 1.219136 1.063764 8 1 0 0.277646 2.480152 -0.397441 9 1 0 -1.299663 1.245810 1.158163 10 1 0 -1.303897 -1.240481 1.158501 11 1 0 0.268569 -2.481219 -0.398421 12 1 0 1.836493 -1.226536 1.063012 13 1 0 0.079816 -1.040048 -1.479130 14 1 0 -1.977658 -1.243423 -0.530952 15 1 0 -1.973378 1.250560 -0.531278 16 1 0 0.084239 1.040253 -1.479073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379800 0.000000 3 C 2.717008 2.114622 0.000000 4 C 3.054633 2.892871 1.381779 0.000000 5 C 2.425633 2.820524 2.893156 2.114886 0.000000 6 C 1.411092 2.425686 3.055036 2.717031 1.379770 7 H 1.089668 2.145021 3.437485 3.897908 3.390998 8 H 2.147160 1.081922 2.568699 3.667884 3.894123 9 H 2.755557 2.377019 1.083332 2.146886 3.558924 10 H 3.331391 3.558298 2.146881 1.083322 2.377373 11 H 3.407520 3.894133 3.668332 2.569194 1.081916 12 H 2.153714 3.391087 3.898601 3.437690 2.145007 13 H 2.755844 2.654315 2.883291 2.332328 1.085544 14 H 3.868954 3.556225 2.149113 1.082791 2.368972 15 H 3.384167 2.369295 1.082796 2.149064 3.556338 16 H 2.158543 1.085557 2.332604 2.883829 2.654535 6 7 8 9 10 6 C 0.000000 7 H 2.153698 0.000000 8 H 3.407545 2.483575 0.000000 9 H 3.332234 3.141807 2.536022 0.000000 10 H 2.755372 3.993323 4.331899 2.486294 0.000000 11 H 2.147171 4.278075 4.961379 4.332787 2.536944 12 H 1.089669 2.445675 4.278138 3.994624 3.141872 13 H 2.158565 3.830225 3.687953 3.752789 2.985286 14 H 3.383773 4.815236 4.355368 3.083677 1.818850 15 H 3.869391 4.134207 2.568447 1.818825 3.083641 16 H 2.755910 3.095620 1.811255 2.985373 3.753061 11 12 13 14 15 11 H 0.000000 12 H 2.483627 0.000000 13 H 1.811224 3.095671 0.000000 14 H 2.568120 4.133855 2.274556 0.000000 15 H 4.355473 4.815899 3.218838 2.493987 0.000000 16 H 3.688164 3.830264 2.080306 3.219555 2.275156 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 1.259212 -0.707268 -0.285093 2 6 0 0.377555 -1.410747 0.509669 3 6 0 -1.457555 -0.688925 -0.253856 4 6 0 -1.455469 0.692853 -0.254262 5 6 0 0.381669 1.409773 0.509735 6 6 0 1.261366 0.703822 -0.284954 7 1 0 1.844533 -1.225367 -1.044270 8 1 0 0.262358 -2.480998 0.400811 9 1 0 -1.294667 -1.241698 -1.171200 10 1 0 -1.290693 1.244593 -1.171878 11 1 0 0.269642 2.480376 0.401106 12 1 0 1.848476 1.220305 -1.043853 13 1 0 0.064948 1.040002 1.479973 14 1 0 -1.981910 1.250016 0.510502 15 1 0 -1.985862 -1.243967 0.511170 16 1 0 0.062507 -1.040303 1.480210 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992154 3.8660805 2.4555810 ********************************************************************** 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 4.153953 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.268409 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.280362 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.280321 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.268519 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153838 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 0.862492 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.865340 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856131 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.856134 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.865331 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862499 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 0.850781 0.000000 0.000000 0.000000 14 H 0.000000 0.862544 0.000000 0.000000 15 H 0.000000 0.000000 0.862548 0.000000 16 H 0.000000 0.000000 0.000000 0.850798 Mulliken charges: 1 1 C -0.153953 2 C -0.268409 3 C -0.280362 4 C -0.280321 5 C -0.268519 6 C -0.153838 7 H 0.137508 8 H 0.134660 9 H 0.143869 10 H 0.143866 11 H 0.134669 12 H 0.137501 13 H 0.149219 14 H 0.137456 15 H 0.137452 16 H 0.149202 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016445 2 C 0.015453 3 C 0.000959 4 C 0.001001 5 C 0.015369 6 C -0.016337 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5316 Y= 0.0006 Z= 0.1477 Tot= 0.5517 N-N= 1.440470353413D+02 E-N=-2.461439696022D+02 KE=-2.102704417939D+01 1|1| IMPERIAL COLLEGE-CHWS-272|FTS|RPM6|ZDO|C6H10|WL5015|10-Feb-2018|0 ||# opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultrafine ||Title Card Required||0,1|C,1.2614833582,0.703061448,0.2984831601|C,0 .3904338752,1.4095408665,-0.5052631209|C,-1.4548594057,0.6936868445,0. 2390962367|C,-1.4573355209,-0.6880903695,0.2393118053|C,0.3852455309,- 1.4109779296,-0.5057190198|C,1.2589849385,-0.7080278473,0.2981501535|H ,1.8406118888,1.2191360059,1.0637635718|H,0.2776460237,2.4801522668,-0 .3974409344|H,-1.2996630309,1.2458098015,1.1581627152|H,-1.3038970187, -1.2404808455,1.1585011082|H,0.2685686479,-2.4812185607,-0.3984213146| H,1.8364926726,-1.2265358714,1.0630120228|H,0.0798162688,-1.0400482526 ,-1.4791301937|H,-1.9776583182,-1.2434228726,-0.5309517144|H,-1.973378 279,1.2505599656,-0.531278186|H,0.0842393687,1.0402533504,-1.479073289 9||Version=EM64W-G09RevD.01|State=1-A|HF=0.1128602|RMSD=6.170e-009|RMS F=2.092e-005|Dipole=-0.2085169,0.0004487,-0.0602931|PG=C01 [X(C6H10)]| |@ THE FIRST MORNING OF CREATION WROTE WHAT THE LAST DAWN OF RECKONING SHALL READ. -- OMAR KHAYYAM Job cpu time: 0 days 0 hours 2 minutes 22.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Feb 10 16:19:16 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\new-exercise1\product-new-ts1.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.2614833582,0.703061448,0.2984831601 C,0,0.3904338752,1.4095408665,-0.5052631209 C,0,-1.4548594057,0.6936868445,0.2390962367 C,0,-1.4573355209,-0.6880903695,0.2393118053 C,0,0.3852455309,-1.4109779296,-0.5057190198 C,0,1.2589849385,-0.7080278473,0.2981501535 H,0,1.8406118888,1.2191360059,1.0637635718 H,0,0.2776460237,2.4801522668,-0.3974409344 H,0,-1.2996630309,1.2458098015,1.1581627152 H,0,-1.3038970187,-1.2404808455,1.1585011082 H,0,0.2685686479,-2.4812185607,-0.3984213146 H,0,1.8364926726,-1.2265358714,1.0630120228 H,0,0.0798162688,-1.0400482526,-1.4791301937 H,0,-1.9776583182,-1.2434228726,-0.5309517144 H,0,-1.973378279,1.2505599656,-0.531278186 H,0,0.0842393687,1.0402533504,-1.4790732899 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3798 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4111 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0897 calculate D2E/DX2 analytically ! ! R4 R(2,3) 2.1146 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0819 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.0856 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3818 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.0833 calculate D2E/DX2 analytically ! ! R9 R(3,15) 1.0828 calculate D2E/DX2 analytically ! ! R10 R(3,16) 2.3326 calculate D2E/DX2 analytically ! ! R11 R(4,5) 2.1149 calculate D2E/DX2 analytically ! ! R12 R(4,10) 1.0833 calculate D2E/DX2 analytically ! ! R13 R(4,13) 2.3323 calculate D2E/DX2 analytically ! ! R14 R(4,14) 1.0828 calculate D2E/DX2 analytically ! ! R15 R(5,6) 1.3798 calculate D2E/DX2 analytically ! ! R16 R(5,11) 1.0819 calculate D2E/DX2 analytically ! ! R17 R(5,13) 1.0855 calculate D2E/DX2 analytically ! ! R18 R(6,12) 1.0897 calculate D2E/DX2 analytically ! ! R19 R(13,14) 2.2746 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.7144 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.1401 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 118.3407 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 99.9335 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 120.9588 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 121.7645 calculate D2E/DX2 analytically ! ! A7 A(3,2,8) 102.06 calculate D2E/DX2 analytically ! ! A8 A(8,2,16) 113.3671 calculate D2E/DX2 analytically ! ! A9 A(2,3,4) 109.8856 calculate D2E/DX2 analytically ! ! A10 A(2,3,9) 90.0624 calculate D2E/DX2 analytically ! ! A11 A(2,3,15) 89.6182 calculate D2E/DX2 analytically ! ! A12 A(4,3,9) 120.6489 calculate D2E/DX2 analytically ! ! A13 A(4,3,15) 120.9002 calculate D2E/DX2 analytically ! ! A14 A(4,3,16) 98.6195 calculate D2E/DX2 analytically ! ! A15 A(9,3,15) 114.2099 calculate D2E/DX2 analytically ! ! A16 A(9,3,16) 117.0426 calculate D2E/DX2 analytically ! ! A17 A(15,3,16) 73.4709 calculate D2E/DX2 analytically ! ! A18 A(3,4,5) 109.8886 calculate D2E/DX2 analytically ! ! A19 A(3,4,10) 120.6493 calculate D2E/DX2 analytically ! ! A20 A(3,4,13) 98.6042 calculate D2E/DX2 analytically ! ! A21 A(3,4,14) 120.9053 calculate D2E/DX2 analytically ! ! A22 A(5,4,10) 90.0697 calculate D2E/DX2 analytically ! ! A23 A(5,4,14) 89.5853 calculate D2E/DX2 analytically ! ! A24 A(10,4,13) 117.0564 calculate D2E/DX2 analytically ! ! A25 A(10,4,14) 114.2134 calculate D2E/DX2 analytically ! ! A26 A(4,5,6) 99.9234 calculate D2E/DX2 analytically ! ! A27 A(4,5,11) 102.077 calculate D2E/DX2 analytically ! ! A28 A(6,5,11) 120.9629 calculate D2E/DX2 analytically ! ! A29 A(6,5,13) 121.7703 calculate D2E/DX2 analytically ! ! A30 A(11,5,13) 113.3657 calculate D2E/DX2 analytically ! ! A31 A(1,6,5) 120.7123 calculate D2E/DX2 analytically ! ! A32 A(1,6,12) 118.3421 calculate D2E/DX2 analytically ! ! A33 A(5,6,12) 120.1413 calculate D2E/DX2 analytically ! ! A34 A(5,13,14) 81.3819 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 59.6338 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 170.2688 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,16) -33.4659 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) -109.9235 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) 0.7115 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,16) 156.9768 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -0.0138 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,12) -169.7576 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,5) 169.7275 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,12) -0.0163 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -52.0487 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) 70.8048 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,15) -174.9852 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) -176.9004 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) -54.0469 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,15) 60.1631 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) -0.0254 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,10) 102.4414 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,13) -26.1974 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,14) -102.0065 calculate D2E/DX2 analytically ! ! D21 D(9,3,4,5) -102.4807 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,10) -0.0139 calculate D2E/DX2 analytically ! ! D23 D(9,3,4,13) -128.6527 calculate D2E/DX2 analytically ! ! D24 D(9,3,4,14) 155.5382 calculate D2E/DX2 analytically ! ! D25 D(15,3,4,5) 101.9929 calculate D2E/DX2 analytically ! ! D26 D(15,3,4,10) -155.5403 calculate D2E/DX2 analytically ! ! D27 D(15,3,4,13) 75.8209 calculate D2E/DX2 analytically ! ! D28 D(15,3,4,14) 0.0118 calculate D2E/DX2 analytically ! ! D29 D(16,3,4,5) 26.1528 calculate D2E/DX2 analytically ! ! D30 D(16,3,4,10) 128.6196 calculate D2E/DX2 analytically ! ! D31 D(16,3,4,13) -0.0192 calculate D2E/DX2 analytically ! ! D32 D(16,3,4,14) -75.8283 calculate D2E/DX2 analytically ! ! D33 D(3,4,5,6) 52.0895 calculate D2E/DX2 analytically ! ! D34 D(3,4,5,11) 176.948 calculate D2E/DX2 analytically ! ! D35 D(10,4,5,6) -70.7683 calculate D2E/DX2 analytically ! ! D36 D(10,4,5,11) 54.0902 calculate D2E/DX2 analytically ! ! D37 D(14,4,5,6) 175.0181 calculate D2E/DX2 analytically ! ! D38 D(14,4,5,11) -60.1234 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,1) -59.6146 calculate D2E/DX2 analytically ! ! D40 D(4,5,6,12) 109.9453 calculate D2E/DX2 analytically ! ! D41 D(11,5,6,1) -170.2652 calculate D2E/DX2 analytically ! ! D42 D(11,5,6,12) -0.7053 calculate D2E/DX2 analytically ! ! D43 D(13,5,6,1) 33.4448 calculate D2E/DX2 analytically ! ! D44 D(13,5,6,12) -156.9953 calculate D2E/DX2 analytically ! ! D45 D(6,5,13,14) -122.7232 calculate D2E/DX2 analytically ! ! D46 D(11,5,13,14) 79.3389 calculate D2E/DX2 analytically ! ! D47 D(14,5,13,4) 22.6808 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 1.261483 0.703061 0.298483 2 6 0 0.390434 1.409541 -0.505263 3 6 0 -1.454859 0.693687 0.239096 4 6 0 -1.457336 -0.688090 0.239312 5 6 0 0.385246 -1.410978 -0.505719 6 6 0 1.258985 -0.708028 0.298150 7 1 0 1.840612 1.219136 1.063764 8 1 0 0.277646 2.480152 -0.397441 9 1 0 -1.299663 1.245810 1.158163 10 1 0 -1.303897 -1.240481 1.158501 11 1 0 0.268569 -2.481219 -0.398421 12 1 0 1.836493 -1.226536 1.063012 13 1 0 0.079816 -1.040048 -1.479130 14 1 0 -1.977658 -1.243423 -0.530952 15 1 0 -1.973378 1.250560 -0.531278 16 1 0 0.084239 1.040253 -1.479073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379800 0.000000 3 C 2.717008 2.114622 0.000000 4 C 3.054633 2.892871 1.381779 0.000000 5 C 2.425633 2.820524 2.893156 2.114886 0.000000 6 C 1.411092 2.425686 3.055036 2.717031 1.379770 7 H 1.089668 2.145021 3.437485 3.897908 3.390998 8 H 2.147160 1.081922 2.568699 3.667884 3.894123 9 H 2.755557 2.377019 1.083332 2.146886 3.558924 10 H 3.331391 3.558298 2.146881 1.083322 2.377373 11 H 3.407520 3.894133 3.668332 2.569194 1.081916 12 H 2.153714 3.391087 3.898601 3.437690 2.145007 13 H 2.755844 2.654315 2.883291 2.332328 1.085544 14 H 3.868954 3.556225 2.149113 1.082791 2.368972 15 H 3.384167 2.369295 1.082796 2.149064 3.556338 16 H 2.158543 1.085557 2.332604 2.883829 2.654535 6 7 8 9 10 6 C 0.000000 7 H 2.153698 0.000000 8 H 3.407545 2.483575 0.000000 9 H 3.332234 3.141807 2.536022 0.000000 10 H 2.755372 3.993323 4.331899 2.486294 0.000000 11 H 2.147171 4.278075 4.961379 4.332787 2.536944 12 H 1.089669 2.445675 4.278138 3.994624 3.141872 13 H 2.158565 3.830225 3.687953 3.752789 2.985286 14 H 3.383773 4.815236 4.355368 3.083677 1.818850 15 H 3.869391 4.134207 2.568447 1.818825 3.083641 16 H 2.755910 3.095620 1.811255 2.985373 3.753061 11 12 13 14 15 11 H 0.000000 12 H 2.483627 0.000000 13 H 1.811224 3.095671 0.000000 14 H 2.568120 4.133855 2.274556 0.000000 15 H 4.355473 4.815899 3.218838 2.493987 0.000000 16 H 3.688164 3.830264 2.080306 3.219555 2.275156 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 1.259212 -0.707268 -0.285093 2 6 0 0.377555 -1.410747 0.509669 3 6 0 -1.457555 -0.688925 -0.253856 4 6 0 -1.455469 0.692853 -0.254262 5 6 0 0.381669 1.409773 0.509735 6 6 0 1.261366 0.703822 -0.284954 7 1 0 1.844533 -1.225367 -1.044270 8 1 0 0.262358 -2.480998 0.400811 9 1 0 -1.294667 -1.241698 -1.171200 10 1 0 -1.290693 1.244593 -1.171878 11 1 0 0.269642 2.480376 0.401106 12 1 0 1.848476 1.220305 -1.043853 13 1 0 0.064948 1.040002 1.479973 14 1 0 -1.981910 1.250016 0.510502 15 1 0 -1.985862 -1.243967 0.511170 16 1 0 0.062507 -1.040303 1.480210 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992154 3.8660805 2.4555810 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 144.0470353413 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: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\new-exercise1\product-new-ts1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860219168 A.U. after 2 cycles NFock= 1 Conv=0.27D-09 -V/T= 1.0054 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.53D-01 Max=3.92D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.29D-02 Max=2.20D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=4.89D-03 Max=3.27D-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=3.54D-07 Max=1.96D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 20 RMS=4.36D-08 Max=4.33D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 1 RMS=9.13D-09 Max=1.08D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=2.15D-09 Max=1.75D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 54.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.05767 -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 4.153953 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.268409 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.280362 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.280321 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.268519 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153838 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 0.862492 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.865340 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856131 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.856134 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.865331 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862499 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 0.850781 0.000000 0.000000 0.000000 14 H 0.000000 0.862544 0.000000 0.000000 15 H 0.000000 0.000000 0.862548 0.000000 16 H 0.000000 0.000000 0.000000 0.850798 Mulliken charges: 1 1 C -0.153953 2 C -0.268409 3 C -0.280362 4 C -0.280321 5 C -0.268519 6 C -0.153838 7 H 0.137508 8 H 0.134660 9 H 0.143869 10 H 0.143866 11 H 0.134669 12 H 0.137501 13 H 0.149219 14 H 0.137456 15 H 0.137452 16 H 0.149202 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016445 2 C 0.015453 3 C 0.000959 4 C 0.001001 5 C 0.015369 6 C -0.016337 APT charges: 1 1 C -0.194523 2 C -0.219664 3 C -0.303836 4 C -0.303720 5 C -0.219911 6 C -0.194195 7 H 0.154286 8 H 0.154945 9 H 0.135737 10 H 0.135706 11 H 0.154953 12 H 0.154273 13 H 0.122235 14 H 0.150706 15 H 0.150713 16 H 0.122219 Sum of APT charges = -0.00008 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.040237 2 C 0.057501 3 C -0.017386 4 C -0.017308 5 C 0.057277 6 C -0.039923 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5316 Y= 0.0006 Z= 0.1477 Tot= 0.5517 N-N= 1.440470353413D+02 E-N=-2.461439696024D+02 KE=-2.102704417919D+01 Exact polarizability: 62.759 0.009 67.157 -6.718 0.011 33.556 Approx polarizability: 52.476 0.012 60.151 -7.647 0.011 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 --- -948.4438 -3.6647 -1.5203 -0.1208 -0.0061 1.9233 Low frequencies --- 5.5333 145.1300 200.5472 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5152296 4.9010362 3.6316881 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 -- -948.4438 145.1298 200.5472 Red. masses -- 6.8313 2.0456 4.7238 Frc consts -- 3.6206 0.0254 0.1119 IR Inten -- 15.7424 0.5781 2.1963 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.11 0.04 0.01 0.02 -0.05 0.12 -0.08 0.06 2 6 0.33 -0.09 0.09 0.07 -0.05 -0.05 0.24 -0.15 0.10 3 6 -0.31 0.14 -0.12 -0.07 0.04 0.16 -0.01 0.21 -0.09 4 6 -0.31 -0.14 -0.12 0.07 0.04 -0.16 0.02 0.21 0.09 5 6 0.33 0.09 0.09 -0.07 -0.05 0.05 -0.24 -0.14 -0.10 6 6 -0.03 0.11 0.04 -0.01 0.02 0.05 -0.12 -0.08 -0.06 7 1 -0.10 0.05 -0.13 0.00 0.08 -0.10 0.22 -0.04 0.12 8 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 0.30 0.17 0.30 -0.09 10 1 0.19 0.05 0.08 0.20 -0.21 -0.29 -0.17 0.30 0.09 11 1 0.10 0.06 0.07 -0.06 -0.04 0.14 -0.26 -0.14 -0.10 12 1 -0.10 -0.05 -0.13 0.00 0.08 0.10 -0.22 -0.04 -0.12 13 1 -0.25 -0.07 -0.17 -0.10 -0.12 0.02 -0.03 -0.10 -0.01 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 -0.02 0.28 0.37 0.09 0.09 -0.12 16 1 -0.25 0.07 -0.17 0.10 -0.12 -0.02 0.03 -0.10 0.01 4 5 6 A A A Frequencies -- 272.3485 355.0741 406.8799 Red. masses -- 2.6566 2.7483 2.0297 Frc consts -- 0.1161 0.2042 0.1980 IR Inten -- 0.4121 0.6348 1.2531 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.00 -0.09 0.13 0.00 -0.04 0.11 0.03 0.12 2 6 0.03 0.07 0.16 -0.02 0.22 0.01 -0.05 0.01 -0.06 3 6 0.10 0.00 -0.07 -0.11 0.00 0.00 -0.11 -0.03 -0.02 4 6 0.10 0.00 -0.07 -0.11 0.00 0.00 0.11 -0.03 0.02 5 6 0.03 -0.07 0.16 -0.02 -0.22 0.01 0.05 0.01 0.06 6 6 -0.14 0.00 -0.09 0.13 0.00 -0.04 -0.11 0.03 -0.12 7 1 -0.33 -0.04 -0.21 0.19 -0.11 0.10 0.39 -0.01 0.36 8 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 0.20 0.00 -0.06 -0.09 0.01 0.01 0.18 -0.06 0.01 11 1 0.03 -0.06 0.35 -0.09 -0.21 0.26 -0.06 0.00 0.09 12 1 -0.33 0.04 -0.21 0.19 0.10 0.10 -0.39 -0.01 -0.36 13 1 0.12 -0.22 0.14 -0.02 -0.47 -0.07 0.28 -0.02 0.13 14 1 0.03 0.01 -0.13 -0.09 0.01 0.01 0.17 0.03 0.01 15 1 0.03 -0.01 -0.13 -0.09 -0.01 0.01 -0.17 0.03 -0.01 16 1 0.13 0.22 0.14 -0.02 0.47 -0.07 -0.29 -0.02 -0.13 7 8 9 A A A Frequencies -- 467.5480 592.4213 662.0156 Red. masses -- 3.6317 2.3565 1.0869 Frc consts -- 0.4677 0.4873 0.2807 IR Inten -- 3.5614 3.2302 5.9851 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.04 0.07 -0.12 0.13 0.13 0.00 0.00 -0.02 2 6 -0.09 -0.02 -0.08 -0.03 -0.09 0.07 0.01 -0.01 -0.01 3 6 0.27 0.07 0.11 0.01 0.00 0.00 -0.02 0.00 0.05 4 6 -0.27 0.07 -0.11 -0.01 0.00 0.00 -0.02 0.00 0.05 5 6 0.09 -0.02 0.08 0.03 -0.09 -0.07 0.01 0.01 -0.01 6 6 -0.08 -0.04 -0.07 0.12 0.13 -0.13 0.00 0.00 -0.02 7 1 0.25 -0.07 0.22 -0.22 0.05 0.08 0.03 0.00 0.01 8 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 0.07 0.08 10 1 -0.29 0.05 -0.11 -0.04 0.01 0.00 0.47 -0.08 0.08 11 1 0.09 -0.02 0.17 -0.14 -0.08 0.30 0.02 0.01 -0.02 12 1 -0.25 -0.07 -0.22 0.22 0.04 -0.08 0.03 0.00 0.01 13 1 0.01 -0.13 0.00 0.10 -0.48 -0.17 -0.02 0.02 -0.02 14 1 -0.29 0.06 -0.14 0.00 0.00 0.01 -0.41 0.08 -0.29 15 1 0.30 0.06 0.14 0.00 0.00 -0.01 -0.41 -0.08 -0.29 16 1 -0.01 -0.13 0.00 -0.10 -0.48 0.17 -0.02 -0.02 -0.02 10 11 12 A A A Frequencies -- 712.9445 796.7976 863.1701 Red. masses -- 1.1619 1.2234 1.0314 Frc consts -- 0.3479 0.4576 0.4527 IR Inten -- 23.7890 0.0022 9.0551 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 0.03 -0.07 0.02 -0.03 -0.01 0.00 0.00 2 6 0.01 0.04 0.02 -0.02 -0.03 -0.03 0.00 0.00 0.00 3 6 -0.03 0.00 -0.02 0.02 0.01 0.01 -0.01 0.00 0.03 4 6 -0.03 0.00 -0.02 -0.02 0.01 -0.01 -0.01 0.00 0.03 5 6 0.00 -0.04 0.02 0.02 -0.03 0.03 0.00 0.00 0.00 6 6 0.05 -0.01 0.03 0.07 0.02 0.03 -0.01 0.00 0.00 7 1 -0.28 0.03 -0.24 0.05 0.01 0.06 0.03 0.00 0.03 8 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 0.01 -0.02 -0.02 -0.03 -0.02 -0.03 -0.05 -0.42 -0.26 11 1 -0.32 -0.10 -0.31 -0.40 -0.11 -0.33 0.00 0.00 0.00 12 1 -0.28 -0.02 -0.24 -0.05 0.01 -0.06 0.03 0.00 0.03 13 1 0.29 0.16 0.18 0.36 0.14 0.20 0.02 -0.01 0.01 14 1 -0.04 0.01 -0.04 -0.06 0.02 -0.04 0.22 0.42 -0.16 15 1 -0.04 -0.01 -0.04 0.06 0.02 0.04 0.21 -0.42 -0.16 16 1 0.29 -0.16 0.18 -0.36 0.14 -0.20 0.02 0.01 0.01 13 14 15 A A A Frequencies -- 898.0373 924.2225 927.0827 Red. masses -- 1.2696 1.1337 1.0662 Frc consts -- 0.6033 0.5706 0.5399 IR Inten -- 8.8602 26.8070 0.8778 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.04 0.04 0.02 0.04 0.01 0.00 -0.01 2 6 -0.03 -0.01 -0.05 -0.01 0.04 -0.01 0.00 0.00 0.00 3 6 0.05 0.04 0.03 0.00 -0.01 0.01 -0.01 0.00 0.05 4 6 0.05 -0.04 0.03 0.00 0.01 0.01 0.01 0.00 -0.05 5 6 -0.03 0.01 -0.05 -0.01 -0.04 -0.01 0.00 0.00 0.00 6 6 0.01 0.04 0.04 0.04 -0.02 0.04 -0.01 0.00 0.01 7 1 -0.20 0.06 -0.19 -0.34 0.02 -0.27 0.00 0.02 -0.03 8 1 -0.32 0.02 0.06 0.45 -0.03 0.03 0.01 0.00 -0.02 9 1 0.23 0.01 0.07 -0.09 0.02 -0.03 0.46 -0.02 0.13 10 1 0.24 -0.01 0.07 -0.10 -0.02 -0.03 -0.46 -0.02 -0.13 11 1 -0.32 -0.02 0.06 0.45 0.03 0.03 -0.01 0.00 0.02 12 1 -0.20 -0.06 -0.19 -0.34 -0.02 -0.27 0.00 0.02 0.03 13 1 -0.27 -0.26 -0.21 -0.27 0.11 -0.05 0.04 -0.01 0.02 14 1 0.21 0.03 0.10 -0.07 0.02 -0.05 0.45 0.02 0.25 15 1 0.21 -0.03 0.10 -0.07 -0.02 -0.05 -0.45 0.02 -0.25 16 1 -0.27 0.26 -0.21 -0.27 -0.11 -0.05 -0.04 -0.01 -0.02 16 17 18 A A A Frequencies -- 954.6877 973.5492 1035.6154 Red. masses -- 1.3242 1.4214 1.1318 Frc consts -- 0.7111 0.7937 0.7152 IR Inten -- 5.4531 2.0741 0.7618 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.03 -0.10 0.02 -0.08 -0.01 -0.02 -0.02 2 6 -0.01 -0.10 -0.03 0.02 -0.02 0.02 0.03 0.03 0.02 3 6 -0.02 -0.03 -0.01 -0.01 0.00 0.00 -0.04 0.00 -0.02 4 6 -0.02 0.03 -0.01 0.01 0.00 0.00 0.04 0.00 0.02 5 6 -0.01 0.10 -0.03 -0.02 -0.02 -0.02 -0.03 0.03 -0.02 6 6 0.04 0.02 0.03 0.10 0.02 0.08 0.01 -0.02 0.02 7 1 -0.10 0.11 -0.17 0.48 -0.03 0.42 -0.03 -0.07 0.00 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 -0.07 -0.04 0.01 0.00 -0.29 -0.10 -0.10 11 1 -0.04 0.11 0.42 0.17 0.01 0.05 0.19 0.07 0.27 12 1 -0.10 -0.11 -0.17 -0.48 -0.03 -0.42 0.03 -0.07 0.00 13 1 0.31 -0.23 -0.01 -0.20 0.00 -0.07 0.39 0.02 0.12 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 -0.10 0.00 -0.02 -0.01 0.28 -0.05 0.16 16 1 0.31 0.23 -0.01 0.20 0.00 0.07 -0.39 0.02 -0.12 19 20 21 A A A Frequencies -- 1047.8354 1092.3075 1092.6860 Red. masses -- 1.4826 1.2138 1.3309 Frc consts -- 0.9591 0.8533 0.9362 IR Inten -- 10.1548 111.0519 2.4956 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 -0.07 0.00 -0.02 -0.02 -0.01 0.02 -0.01 2 6 0.01 0.10 0.04 0.05 -0.02 0.05 0.07 -0.03 0.04 3 6 0.03 0.00 0.01 0.04 -0.01 0.02 0.09 -0.01 0.02 4 6 -0.03 0.00 -0.01 0.05 0.01 0.02 -0.08 -0.01 -0.02 5 6 -0.01 0.10 -0.04 0.06 0.02 0.05 -0.06 -0.03 -0.03 6 6 -0.01 -0.06 0.07 0.00 0.01 -0.02 0.01 0.02 0.00 7 1 0.04 -0.20 0.06 0.00 -0.06 0.01 0.00 0.07 -0.04 8 1 0.39 0.05 -0.28 -0.23 0.04 -0.14 -0.34 0.03 -0.11 9 1 -0.20 0.04 -0.05 -0.34 0.08 -0.10 -0.37 0.02 -0.08 10 1 0.20 0.04 0.05 -0.39 -0.08 -0.11 0.32 0.00 0.06 11 1 -0.39 0.05 0.28 -0.27 -0.04 -0.16 0.30 0.03 0.08 12 1 -0.04 -0.20 -0.06 0.00 0.05 0.00 0.00 0.08 0.04 13 1 0.15 -0.31 -0.10 -0.35 -0.06 -0.12 0.30 0.13 0.14 14 1 0.13 0.01 0.08 -0.32 -0.08 -0.17 0.24 0.09 0.12 15 1 -0.13 0.02 -0.08 -0.29 0.07 -0.15 -0.28 0.10 -0.14 16 1 -0.15 -0.31 0.10 -0.31 0.04 -0.10 -0.35 0.14 -0.16 22 23 24 A A A Frequencies -- 1132.4332 1176.4519 1247.8466 Red. masses -- 1.4926 1.2991 1.1550 Frc consts -- 1.1278 1.0594 1.0597 IR Inten -- 0.3242 3.2343 0.8775 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.06 0.07 0.04 0.01 -0.03 -0.02 2 6 0.01 0.00 0.00 0.04 0.04 -0.02 -0.05 0.00 0.05 3 6 -0.05 0.00 0.14 0.01 0.00 0.00 -0.01 0.00 0.00 4 6 0.05 0.00 -0.14 0.01 0.00 0.00 0.01 0.00 0.00 5 6 -0.01 0.00 0.00 0.03 -0.04 -0.02 0.05 0.00 -0.05 6 6 0.00 0.00 0.00 -0.06 -0.07 0.04 -0.01 -0.03 0.02 7 1 -0.01 0.01 -0.01 0.20 0.60 -0.13 0.26 0.55 -0.21 8 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 0.03 0.44 0.17 -0.04 0.00 -0.01 -0.01 0.01 0.01 11 1 0.03 0.00 0.02 0.04 -0.06 -0.14 0.03 -0.01 -0.08 12 1 0.01 0.01 0.01 0.20 -0.60 -0.13 -0.26 0.55 0.21 13 1 0.07 0.04 0.04 0.04 -0.17 -0.05 0.12 -0.20 -0.10 14 1 -0.14 -0.46 0.12 -0.05 -0.01 -0.03 -0.04 0.00 -0.03 15 1 0.14 -0.46 -0.12 -0.05 0.01 -0.03 0.04 0.00 0.03 16 1 -0.07 0.04 -0.04 0.04 0.17 -0.05 -0.12 -0.20 0.10 25 26 27 A A A Frequencies -- 1298.0746 1306.1315 1324.1664 Red. masses -- 1.1635 1.0428 1.1123 Frc consts -- 1.1551 1.0481 1.1491 IR Inten -- 4.1915 0.3222 23.8677 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 -0.05 0.01 0.00 -0.01 0.00 0.00 0.00 2 6 -0.02 0.01 0.03 0.00 -0.01 0.01 0.00 0.00 0.00 3 6 -0.01 0.00 0.00 0.00 -0.04 0.00 0.01 0.07 0.00 4 6 -0.01 0.00 0.00 0.00 0.04 0.00 -0.01 0.07 0.00 5 6 -0.02 -0.01 0.03 0.00 0.01 0.01 0.00 0.00 0.00 6 6 0.04 0.04 -0.05 0.01 0.00 -0.01 0.00 0.00 0.00 7 1 0.19 0.29 -0.16 0.00 0.01 -0.01 0.00 0.01 0.00 8 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 0.02 -0.01 0.00 -0.11 0.44 0.22 0.15 -0.41 -0.26 11 1 -0.16 0.01 0.30 -0.04 0.00 -0.02 0.01 0.00 -0.02 12 1 0.18 -0.30 -0.16 0.00 -0.01 -0.01 0.00 0.01 0.00 13 1 -0.19 0.42 0.12 -0.04 -0.02 -0.01 -0.01 -0.02 -0.01 14 1 0.03 0.00 0.02 0.08 0.43 -0.23 -0.07 -0.39 0.29 15 1 0.03 0.00 0.02 0.08 -0.43 -0.23 0.07 -0.39 -0.28 16 1 -0.19 -0.42 0.12 -0.04 0.02 -0.01 0.01 -0.02 0.01 28 29 30 A A A Frequencies -- 1328.2305 1388.7000 1443.9550 Red. masses -- 1.1035 2.1699 3.9007 Frc consts -- 1.1470 2.4655 4.7919 IR Inten -- 9.6809 15.5376 1.3772 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 -0.03 0.07 -0.12 -0.07 -0.05 -0.21 0.04 2 6 0.03 0.02 -0.03 -0.10 -0.07 0.12 -0.03 0.08 -0.06 3 6 0.00 0.00 0.00 -0.02 -0.04 -0.01 0.07 0.26 0.03 4 6 0.00 0.00 0.00 -0.02 0.04 -0.01 0.07 -0.26 0.03 5 6 -0.03 0.02 0.03 -0.10 0.07 0.12 -0.03 -0.08 -0.06 6 6 -0.02 0.03 0.03 0.07 0.12 -0.06 -0.05 0.22 0.04 7 1 -0.06 -0.17 0.05 0.15 0.18 -0.18 0.09 0.03 0.01 8 1 -0.26 0.01 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 -0.05 0.12 10 1 0.00 0.02 0.01 0.08 -0.03 -0.02 -0.30 0.06 0.12 11 1 0.26 0.00 -0.42 0.25 0.06 -0.41 0.24 -0.02 -0.05 12 1 0.05 -0.17 -0.05 0.15 -0.18 -0.18 0.09 -0.03 0.01 13 1 0.15 -0.44 -0.09 0.01 -0.32 -0.01 0.25 0.08 0.09 14 1 0.00 0.00 -0.01 0.05 -0.02 0.08 -0.14 0.04 -0.31 15 1 0.00 0.00 0.01 0.05 0.02 0.08 -0.14 -0.04 -0.31 16 1 -0.15 -0.44 0.09 0.01 0.32 -0.01 0.25 -0.08 0.09 31 32 33 A A A Frequencies -- 1605.8417 1609.6438 2704.6890 Red. masses -- 8.9514 7.0472 1.0872 Frc consts -- 13.6003 10.7579 4.6859 IR Inten -- 1.6024 0.1674 0.7455 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.35 -0.13 0.25 0.21 -0.23 0.00 0.00 0.00 2 6 -0.12 -0.15 0.13 -0.20 -0.18 0.20 0.00 0.01 0.01 3 6 -0.01 0.39 -0.01 -0.01 0.01 -0.01 0.02 0.00 -0.05 4 6 -0.01 -0.39 0.00 0.01 0.01 0.01 -0.02 0.00 0.05 5 6 -0.12 0.15 0.13 0.20 -0.19 -0.20 0.00 0.01 -0.01 6 6 0.14 -0.35 -0.12 -0.25 0.21 0.23 0.00 0.00 0.00 7 1 -0.01 0.02 -0.07 -0.08 -0.37 0.00 -0.02 0.02 0.03 8 1 -0.05 -0.10 0.04 0.02 -0.16 -0.09 -0.01 -0.09 0.00 9 1 -0.08 0.00 0.19 0.00 -0.02 0.01 -0.06 0.26 0.39 10 1 -0.08 0.00 0.19 0.00 -0.02 -0.02 0.06 0.26 -0.39 11 1 -0.05 0.09 0.05 -0.02 -0.16 0.09 0.01 -0.08 0.00 12 1 -0.01 -0.03 -0.07 0.08 -0.37 0.00 0.02 0.02 -0.03 13 1 -0.11 -0.13 0.01 0.09 0.16 -0.09 -0.05 -0.05 0.14 14 1 0.11 0.00 -0.18 -0.06 -0.03 -0.02 0.24 -0.27 -0.33 15 1 0.11 -0.01 -0.18 0.05 -0.03 0.02 -0.24 -0.27 0.33 16 1 -0.11 0.14 0.02 -0.09 0.16 0.09 0.05 -0.05 -0.14 34 35 36 A A A Frequencies -- 2708.7069 2711.7506 2735.8144 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7091 4.7169 4.8809 IR Inten -- 26.4324 10.0262 86.9707 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 2 6 -0.01 0.04 0.04 -0.01 0.04 0.04 0.00 0.00 0.00 3 6 0.00 0.00 0.00 -0.01 0.00 0.01 -0.03 0.00 0.06 4 6 0.00 0.00 0.00 0.01 0.00 -0.01 -0.03 0.00 0.06 5 6 -0.01 -0.04 0.04 0.01 0.04 -0.04 0.00 0.00 0.00 6 6 0.01 0.00 -0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 7 1 -0.09 0.08 0.11 -0.11 0.10 0.14 -0.02 0.02 0.02 8 1 -0.05 -0.36 -0.01 -0.05 -0.37 -0.01 -0.01 -0.06 0.00 9 1 0.00 0.02 0.02 0.01 -0.07 -0.10 0.06 -0.27 -0.39 10 1 0.00 -0.02 0.02 -0.02 -0.07 0.10 0.06 0.27 -0.39 11 1 -0.05 0.35 -0.01 0.05 -0.37 0.01 -0.01 0.06 0.00 12 1 -0.09 -0.08 0.11 0.11 0.10 -0.14 -0.02 -0.02 0.02 13 1 0.18 0.16 -0.52 -0.17 -0.16 0.49 0.01 0.01 -0.03 14 1 -0.03 0.04 0.04 -0.06 0.07 0.09 0.24 -0.29 -0.34 15 1 -0.03 -0.03 0.04 0.06 0.07 -0.09 0.24 0.29 -0.34 16 1 0.18 -0.16 -0.53 0.16 -0.16 -0.48 0.01 -0.01 -0.03 37 38 39 A A A Frequencies -- 2752.0806 2758.4239 2762.5898 Red. masses -- 1.0730 1.0529 1.0516 Frc consts -- 4.7882 4.7202 4.7288 IR Inten -- 65.9031 90.6850 28.0743 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 -0.03 -0.01 0.01 0.02 0.00 0.00 0.00 2 6 0.00 -0.02 -0.01 0.00 0.02 0.00 -0.01 -0.03 0.02 3 6 0.00 0.00 0.00 -0.01 -0.03 -0.01 0.01 0.02 0.00 4 6 0.00 0.00 0.00 -0.01 0.03 -0.01 -0.01 0.02 0.00 5 6 0.00 -0.02 0.01 0.00 -0.02 0.00 0.01 -0.03 -0.02 6 6 -0.03 -0.03 0.03 -0.01 -0.01 0.02 0.00 0.00 0.00 7 1 -0.37 0.32 0.47 0.16 -0.14 -0.20 0.02 -0.01 -0.02 8 1 0.02 0.16 0.01 -0.04 -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 0.02 -0.04 -0.07 -0.21 0.36 -0.04 -0.13 0.21 11 1 -0.02 0.16 -0.01 -0.03 0.28 -0.03 -0.06 0.50 -0.05 12 1 0.37 0.32 -0.47 0.16 0.14 -0.20 -0.01 -0.01 0.02 13 1 0.04 0.03 -0.11 -0.02 -0.04 0.07 -0.10 -0.13 0.32 14 1 -0.01 0.01 0.02 0.19 -0.20 -0.28 0.11 -0.12 -0.16 15 1 0.01 0.01 -0.02 0.19 0.20 -0.28 -0.11 -0.12 0.16 16 1 -0.04 0.03 0.11 -0.02 0.04 0.07 0.10 -0.13 -0.32 40 41 42 A A A Frequencies -- 2763.7503 2771.6686 2774.1250 Red. masses -- 1.0706 1.0499 1.0525 Frc consts -- 4.8182 4.7522 4.7721 IR Inten -- 118.1499 24.7852 141.0248 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 2 6 -0.01 0.00 0.02 -0.01 -0.03 0.02 -0.01 -0.01 0.01 3 6 0.00 0.01 0.00 -0.01 -0.02 0.00 -0.01 -0.04 0.00 4 6 0.00 -0.01 0.01 -0.01 0.02 0.00 0.01 -0.04 0.00 5 6 -0.01 0.00 0.02 -0.01 0.03 0.02 0.01 -0.01 -0.01 6 6 -0.03 -0.02 0.04 0.00 0.01 0.00 0.00 0.00 0.00 7 1 0.33 -0.29 -0.42 -0.04 0.03 0.04 0.04 -0.03 -0.05 8 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 -0.16 -0.04 0.12 0.20 -0.07 0.22 0.37 10 1 0.03 0.10 -0.17 -0.04 -0.11 0.20 0.07 0.22 -0.37 11 1 0.01 -0.10 0.01 0.06 -0.51 0.05 -0.03 0.26 -0.03 12 1 0.34 0.29 -0.42 -0.04 -0.03 0.04 -0.04 -0.03 0.05 13 1 0.07 0.07 -0.20 0.09 0.12 -0.29 -0.06 -0.07 0.19 14 1 -0.07 0.07 0.11 0.12 -0.13 -0.18 -0.21 0.22 0.31 15 1 -0.07 -0.07 0.11 0.12 0.13 -0.18 0.21 0.22 -0.31 16 1 0.07 -0.07 -0.20 0.09 -0.12 -0.29 0.06 -0.07 -0.19 ------------------- - 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 -- 410.24161 466.81418 734.95486 X 0.99964 0.00063 -0.02687 Y -0.00063 1.00000 0.00004 Z 0.02687 -0.00003 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 2.45558 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: 208.81 288.54 391.85 510.87 585.41 (Kelvin) 672.70 852.36 952.49 1025.77 1146.41 1241.91 1292.07 1329.75 1333.86 1373.58 1400.72 1490.02 1507.60 1571.58 1572.13 1629.32 1692.65 1795.37 1867.64 1879.23 1905.18 1911.03 1998.03 2077.53 2310.45 2315.92 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 0.128933D-45 -45.889636 -105.664791 Total V=0 0.356861D+14 13.552499 31.205782 Vib (Bot) 0.328472D-58 -58.483502 -134.663239 Vib (Bot) 1 0.139909D+01 0.145846 0.335822 Vib (Bot) 2 0.994048D+00 -0.002593 -0.005970 Vib (Bot) 3 0.708759D+00 -0.149502 -0.344240 Vib (Bot) 4 0.517889D+00 -0.285763 -0.657994 Vib (Bot) 5 0.435839D+00 -0.360674 -0.830482 Vib (Bot) 6 0.361508D+00 -0.441882 -1.017472 Vib (Bot) 7 0.254013D+00 -0.595145 -1.370371 Vib (V=0) 0.909145D+01 0.958633 2.207334 Vib (V=0) 1 0.198575D+01 0.297925 0.685997 Vib (V=0) 2 0.161271D+01 0.207557 0.477918 Vib (V=0) 3 0.136737D+01 0.135888 0.312893 Vib (V=0) 4 0.121987D+01 0.086313 0.198742 Vib (V=0) 5 0.116329D+01 0.065689 0.151254 Vib (V=0) 6 0.111700D+01 0.048053 0.110646 Vib (V=0) 7 0.106082D+01 0.025643 0.059045 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134298D+06 5.128069 11.807814 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000032849 0.000055476 -0.000023220 2 6 0.000045465 -0.000015912 0.000016294 3 6 -0.000004611 -0.000061631 0.000013872 4 6 -0.000008295 0.000051340 0.000006656 5 6 0.000036015 0.000014436 0.000011106 6 6 -0.000032204 -0.000045050 -0.000018954 7 1 0.000004590 0.000002828 -0.000004904 8 1 0.000001309 -0.000001255 0.000001128 9 1 -0.000012310 -0.000000119 0.000001361 10 1 -0.000009579 -0.000003250 -0.000000906 11 1 -0.000000103 0.000002878 0.000006560 12 1 0.000001805 -0.000001899 -0.000002255 13 1 0.000023601 -0.000003828 -0.000018201 14 1 -0.000019059 0.000003168 0.000012267 15 1 -0.000001149 0.000001632 0.000003858 16 1 0.000007375 0.000001186 -0.000004662 ------------------------------------------------------------------- Cartesian Forces: Max 0.000061631 RMS 0.000020915 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000050740 RMS 0.000009375 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 --- -0.09125 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 --- 0.24253 0.26004 0.26470 0.27012 0.27046 Eigenvalues --- 0.27211 0.27700 0.27803 0.39976 0.54368 Eigenvalues --- 0.55828 0.63937 Eigenvectors required to have negative eigenvalues: R4 R11 D3 D6 D43 1 -0.56896 -0.51709 -0.21243 -0.19257 0.17262 A34 R2 D44 R7 R1 1 -0.16543 -0.15598 0.15449 0.15392 0.13778 Angle between quadratic step and forces= 73.64 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00026610 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60744 -0.00005 0.00000 -0.00006 -0.00006 2.60738 R2 2.66658 0.00003 0.00000 0.00003 0.00003 2.66661 R3 2.05917 0.00000 0.00000 0.00000 0.00000 2.05918 R4 3.99606 0.00002 0.00000 0.00021 0.00021 3.99626 R5 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R6 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R7 2.61118 -0.00005 0.00000 -0.00004 -0.00004 2.61114 R8 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 R9 2.04619 0.00000 0.00000 0.00000 0.00000 2.04619 R10 4.40798 0.00001 0.00000 0.00040 0.00040 4.40839 R11 3.99656 0.00001 0.00000 -0.00029 -0.00029 3.99626 R12 2.04718 0.00000 0.00000 0.00001 0.00001 2.04720 R13 4.40746 0.00001 0.00000 0.00092 0.00092 4.40839 R14 2.04618 0.00000 0.00000 0.00001 0.00001 2.04619 R15 2.60739 -0.00004 0.00000 -0.00001 -0.00001 2.60738 R16 2.04452 0.00000 0.00000 0.00001 0.00001 2.04454 R17 2.05138 0.00000 0.00000 0.00003 0.00003 2.05141 R18 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R19 4.29829 0.00001 0.00000 0.00158 0.00158 4.29987 A1 2.10686 0.00000 0.00000 -0.00002 -0.00002 2.10684 A2 2.09684 0.00000 0.00000 0.00001 0.00001 2.09686 A3 2.06543 0.00000 0.00000 0.00002 0.00002 2.06545 A4 1.74417 0.00000 0.00000 -0.00016 -0.00016 1.74401 A5 2.11113 0.00000 0.00000 0.00000 0.00000 2.11113 A6 2.12519 0.00000 0.00000 0.00002 0.00002 2.12521 A7 1.78128 0.00000 0.00000 0.00006 0.00006 1.78134 A8 1.97863 0.00000 0.00000 -0.00001 -0.00001 1.97862 A9 1.91787 0.00000 0.00000 0.00003 0.00003 1.91790 A10 1.57188 0.00000 0.00000 0.00020 0.00020 1.57209 A11 1.56413 0.00000 0.00000 -0.00013 -0.00013 1.56401 A12 2.10572 0.00000 0.00000 0.00002 0.00002 2.10574 A13 2.11011 0.00000 0.00000 0.00002 0.00002 2.11013 A14 1.72124 0.00000 0.00000 -0.00011 -0.00011 1.72113 A15 1.99334 0.00000 0.00000 -0.00009 -0.00009 1.99325 A16 2.04278 0.00000 0.00000 0.00018 0.00018 2.04296 A17 1.28231 0.00000 0.00000 0.00004 0.00004 1.28235 A18 1.91792 0.00000 0.00000 -0.00002 -0.00002 1.91790 A19 2.10573 0.00000 0.00000 0.00001 0.00001 2.10574 A20 1.72097 0.00000 0.00000 0.00016 0.00016 1.72113 A21 2.11020 0.00000 0.00000 -0.00007 -0.00007 2.11013 A22 1.57201 0.00000 0.00000 0.00007 0.00007 1.57209 A23 1.56356 0.00000 0.00000 0.00045 0.00045 1.56401 A24 2.04302 0.00000 0.00000 -0.00005 -0.00005 2.04297 A25 1.99340 0.00000 0.00000 -0.00015 -0.00015 1.99325 A26 1.74399 0.00000 0.00000 0.00002 0.00002 1.74401 A27 1.78158 0.00000 0.00000 -0.00024 -0.00024 1.78134 A28 2.11120 0.00000 0.00000 -0.00007 -0.00007 2.11113 A29 2.12529 0.00000 0.00000 -0.00009 -0.00009 2.12521 A30 1.97861 0.00000 0.00000 0.00001 0.00001 1.97862 A31 2.10683 0.00000 0.00000 0.00002 0.00002 2.10684 A32 2.06546 0.00000 0.00000 -0.00001 -0.00001 2.06545 A33 2.09686 0.00000 0.00000 -0.00001 -0.00001 2.09686 A34 1.42038 0.00000 0.00000 -0.00044 -0.00044 1.41994 D1 1.04081 0.00000 0.00000 -0.00012 -0.00012 1.04069 D2 2.97175 0.00000 0.00000 -0.00016 -0.00016 2.97159 D3 -0.58409 0.00000 0.00000 -0.00016 -0.00016 -0.58425 D4 -1.91853 -0.00001 0.00000 -0.00019 -0.00019 -1.91871 D5 0.01242 0.00000 0.00000 -0.00023 -0.00023 0.01219 D6 2.73976 0.00000 0.00000 -0.00023 -0.00023 2.73953 D7 -0.00024 0.00000 0.00000 0.00024 0.00024 0.00000 D8 -2.96283 0.00000 0.00000 0.00022 0.00022 -2.96261 D9 2.96230 0.00000 0.00000 0.00031 0.00031 2.96261 D10 -0.00029 0.00000 0.00000 0.00029 0.00029 0.00000 D11 -0.90842 0.00000 0.00000 -0.00040 -0.00040 -0.90882 D12 1.23578 0.00000 0.00000 -0.00028 -0.00028 1.23549 D13 -3.05407 0.00000 0.00000 -0.00038 -0.00038 -3.05444 D14 -3.08750 0.00000 0.00000 -0.00036 -0.00036 -3.08785 D15 -0.94330 0.00000 0.00000 -0.00024 -0.00024 -0.94354 D16 1.05004 0.00000 0.00000 -0.00033 -0.00033 1.04971 D17 -0.00044 0.00000 0.00000 0.00044 0.00044 0.00000 D18 1.78794 0.00000 0.00000 0.00053 0.00053 1.78847 D19 -0.45723 0.00000 0.00000 0.00045 0.00045 -0.45678 D20 -1.78035 0.00000 0.00000 -0.00008 -0.00008 -1.78043 D21 -1.78863 -0.00001 0.00000 0.00016 0.00016 -1.78847 D22 -0.00024 0.00000 0.00000 0.00024 0.00024 0.00000 D23 -2.24541 0.00000 0.00000 0.00017 0.00017 -2.24525 D24 2.71465 -0.00001 0.00000 -0.00036 -0.00036 2.71429 D25 1.78011 0.00000 0.00000 0.00031 0.00031 1.78043 D26 -2.71469 0.00000 0.00000 0.00040 0.00040 -2.71429 D27 1.32332 0.00000 0.00000 0.00032 0.00032 1.32365 D28 0.00021 0.00000 0.00000 -0.00021 -0.00021 0.00000 D29 0.45645 0.00000 0.00000 0.00032 0.00032 0.45678 D30 2.24483 0.00000 0.00000 0.00041 0.00041 2.24525 D31 -0.00033 0.00000 0.00000 0.00033 0.00033 0.00000 D32 -1.32345 0.00000 0.00000 -0.00020 -0.00020 -1.32365 D33 0.90913 0.00000 0.00000 -0.00031 -0.00031 0.90882 D34 3.08833 0.00000 0.00000 -0.00047 -0.00047 3.08785 D35 -1.23514 0.00000 0.00000 -0.00035 -0.00035 -1.23549 D36 0.94405 0.00000 0.00000 -0.00051 -0.00051 0.94354 D37 3.05464 0.00000 0.00000 -0.00020 -0.00020 3.05445 D38 -1.04935 0.00000 0.00000 -0.00036 -0.00036 -1.04971 D39 -1.04047 0.00000 0.00000 -0.00022 -0.00022 -1.04069 D40 1.91891 0.00000 0.00000 -0.00019 -0.00019 1.91871 D41 -2.97169 0.00000 0.00000 0.00009 0.00009 -2.97159 D42 -0.01231 0.00000 0.00000 0.00012 0.00012 -0.01219 D43 0.58372 0.00000 0.00000 0.00053 0.00053 0.58425 D44 -2.74008 0.00000 0.00000 0.00055 0.00055 -2.73953 D45 -2.14192 0.00000 0.00000 -0.00021 -0.00021 -2.14214 D46 1.38472 0.00000 0.00000 0.00021 0.00021 1.38493 D47 0.39586 0.00000 0.00000 -0.00019 -0.00019 0.39566 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001102 0.001800 YES RMS Displacement 0.000266 0.001200 YES Predicted change in Energy=-3.948711D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3798 -DE/DX = -0.0001 ! ! R2 R(1,6) 1.4111 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0897 -DE/DX = 0.0 ! ! R4 R(2,3) 2.1146 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0819 -DE/DX = 0.0 ! ! R6 R(2,16) 1.0856 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3818 -DE/DX = 0.0 ! ! R8 R(3,9) 1.0833 -DE/DX = 0.0 ! ! R9 R(3,15) 1.0828 -DE/DX = 0.0 ! ! R10 R(3,16) 2.3326 -DE/DX = 0.0 ! ! R11 R(4,5) 2.1149 -DE/DX = 0.0 ! ! R12 R(4,10) 1.0833 -DE/DX = 0.0 ! ! R13 R(4,13) 2.3323 -DE/DX = 0.0 ! ! R14 R(4,14) 1.0828 -DE/DX = 0.0 ! ! R15 R(5,6) 1.3798 -DE/DX = 0.0 ! ! R16 R(5,11) 1.0819 -DE/DX = 0.0 ! ! R17 R(5,13) 1.0855 -DE/DX = 0.0 ! ! R18 R(6,12) 1.0897 -DE/DX = 0.0 ! ! R19 R(13,14) 2.2746 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.7144 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.1401 -DE/DX = 0.0 ! ! A3 A(6,1,7) 118.3407 -DE/DX = 0.0 ! ! A4 A(1,2,3) 99.9335 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.9588 -DE/DX = 0.0 ! ! A6 A(1,2,16) 121.7645 -DE/DX = 0.0 ! ! A7 A(3,2,8) 102.06 -DE/DX = 0.0 ! ! A8 A(8,2,16) 113.3671 -DE/DX = 0.0 ! ! A9 A(2,3,4) 109.8856 -DE/DX = 0.0 ! ! A10 A(2,3,9) 90.0624 -DE/DX = 0.0 ! ! A11 A(2,3,15) 89.6182 -DE/DX = 0.0 ! ! A12 A(4,3,9) 120.6489 -DE/DX = 0.0 ! ! A13 A(4,3,15) 120.9002 -DE/DX = 0.0 ! ! A14 A(4,3,16) 98.6195 -DE/DX = 0.0 ! ! A15 A(9,3,15) 114.2099 -DE/DX = 0.0 ! ! A16 A(9,3,16) 117.0426 -DE/DX = 0.0 ! ! A17 A(15,3,16) 73.4709 -DE/DX = 0.0 ! ! A18 A(3,4,5) 109.8886 -DE/DX = 0.0 ! ! A19 A(3,4,10) 120.6493 -DE/DX = 0.0 ! ! A20 A(3,4,13) 98.6042 -DE/DX = 0.0 ! ! A21 A(3,4,14) 120.9053 -DE/DX = 0.0 ! ! A22 A(5,4,10) 90.0697 -DE/DX = 0.0 ! ! A23 A(5,4,14) 89.5853 -DE/DX = 0.0 ! ! A24 A(10,4,13) 117.0564 -DE/DX = 0.0 ! ! A25 A(10,4,14) 114.2134 -DE/DX = 0.0 ! ! A26 A(4,5,6) 99.9234 -DE/DX = 0.0 ! ! A27 A(4,5,11) 102.077 -DE/DX = 0.0 ! ! A28 A(6,5,11) 120.9629 -DE/DX = 0.0 ! ! A29 A(6,5,13) 121.7703 -DE/DX = 0.0 ! ! A30 A(11,5,13) 113.3657 -DE/DX = 0.0 ! ! A31 A(1,6,5) 120.7123 -DE/DX = 0.0 ! ! A32 A(1,6,12) 118.3421 -DE/DX = 0.0 ! ! A33 A(5,6,12) 120.1413 -DE/DX = 0.0 ! ! A34 A(5,13,14) 81.3819 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 59.6338 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 170.2688 -DE/DX = 0.0 ! ! D3 D(6,1,2,16) -33.4659 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -109.9235 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) 0.7115 -DE/DX = 0.0 ! ! D6 D(7,1,2,16) 156.9768 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -0.0138 -DE/DX = 0.0 ! ! D8 D(2,1,6,12) -169.7576 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) 169.7275 -DE/DX = 0.0 ! ! D10 D(7,1,6,12) -0.0163 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -52.0487 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 70.8048 -DE/DX = 0.0 ! ! D13 D(1,2,3,15) -174.9852 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -176.9004 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) -54.0469 -DE/DX = 0.0 ! ! D16 D(8,2,3,15) 60.1631 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -0.0254 -DE/DX = 0.0 ! ! D18 D(2,3,4,10) 102.4414 -DE/DX = 0.0 ! ! D19 D(2,3,4,13) -26.1974 -DE/DX = 0.0 ! ! D20 D(2,3,4,14) -102.0065 -DE/DX = 0.0 ! ! D21 D(9,3,4,5) -102.4807 -DE/DX = 0.0 ! ! D22 D(9,3,4,10) -0.0139 -DE/DX = 0.0 ! ! D23 D(9,3,4,13) -128.6527 -DE/DX = 0.0 ! ! D24 D(9,3,4,14) 155.5382 -DE/DX = 0.0 ! ! D25 D(15,3,4,5) 101.9929 -DE/DX = 0.0 ! ! D26 D(15,3,4,10) -155.5403 -DE/DX = 0.0 ! ! D27 D(15,3,4,13) 75.8209 -DE/DX = 0.0 ! ! D28 D(15,3,4,14) 0.0118 -DE/DX = 0.0 ! ! D29 D(16,3,4,5) 26.1528 -DE/DX = 0.0 ! ! D30 D(16,3,4,10) 128.6196 -DE/DX = 0.0 ! ! D31 D(16,3,4,13) -0.0192 -DE/DX = 0.0 ! ! D32 D(16,3,4,14) -75.8283 -DE/DX = 0.0 ! ! D33 D(3,4,5,6) 52.0895 -DE/DX = 0.0 ! ! D34 D(3,4,5,11) 176.948 -DE/DX = 0.0 ! ! D35 D(10,4,5,6) -70.7683 -DE/DX = 0.0 ! ! D36 D(10,4,5,11) 54.0902 -DE/DX = 0.0 ! ! D37 D(14,4,5,6) 175.0181 -DE/DX = 0.0 ! ! D38 D(14,4,5,11) -60.1234 -DE/DX = 0.0 ! ! D39 D(4,5,6,1) -59.6146 -DE/DX = 0.0 ! ! D40 D(4,5,6,12) 109.9453 -DE/DX = 0.0 ! ! D41 D(11,5,6,1) -170.2652 -DE/DX = 0.0 ! ! D42 D(11,5,6,12) -0.7053 -DE/DX = 0.0 ! ! D43 D(13,5,6,1) 33.4448 -DE/DX = 0.0 ! ! D44 D(13,5,6,12) -156.9953 -DE/DX = 0.0 ! ! D45 D(6,5,13,14) -122.7232 -DE/DX = 0.0 ! ! D46 D(11,5,13,14) 79.3389 -DE/DX = 0.0 ! ! D47 D(14,5,13,4) 22.6808 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-272|Freq|RPM6|ZDO|C6H10|WL5015|10-Feb-2018| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Titl e Card Required||0,1|C,1.2614833582,0.703061448,0.2984831601|C,0.39043 38752,1.4095408665,-0.5052631209|C,-1.4548594057,0.6936868445,0.239096 2367|C,-1.4573355209,-0.6880903695,0.2393118053|C,0.3852455309,-1.4109 779296,-0.5057190198|C,1.2589849385,-0.7080278473,0.2981501535|H,1.840 6118888,1.2191360059,1.0637635718|H,0.2776460237,2.4801522668,-0.39744 09344|H,-1.2996630309,1.2458098015,1.1581627152|H,-1.3038970187,-1.240 4808455,1.1585011082|H,0.2685686479,-2.4812185607,-0.3984213146|H,1.83 64926726,-1.2265358714,1.0630120228|H,0.0798162688,-1.0400482526,-1.47 91301937|H,-1.9776583182,-1.2434228726,-0.5309517144|H,-1.973378279,1. 2505599656,-0.531278186|H,0.0842393687,1.0402533504,-1.4790732899||Ver sion=EM64W-G09RevD.01|State=1-A|HF=0.1128602|RMSD=2.719e-010|RMSF=2.09 2e-005|ZeroPoint=0.1292313|Thermal=0.1356491|Dipole=-0.2085169,0.00044 87,-0.0602931|DipoleDeriv=-0.2891869,-0.1397924,0.056586,0.0834848,-0. 1166532,-0.0730196,-0.0771575,0.0383796,-0.1777279,-0.0160785,-0.02940 43,-0.0337482,0.0151583,-0.3493624,-0.0159992,-0.0200631,0.0224241,-0. 2935499,-0.3825733,0.1840466,-0.0495926,0.0127606,-0.2250093,-0.013810 2,0.0692892,-0.0025907,-0.3039259,-0.3833011,-0.1835456,-0.0495571,-0. 0124754,-0.2240175,0.0140717,0.0691933,0.002368,-0.3038417,-0.0164353, 0.0281323,-0.0337066,-0.0161905,-0.3496062,0.0160174,-0.0200839,-0.022 4117,-0.2936906,-0.2884013,0.1404686,0.0567916,-0.082882,-0.1165649,0. 0728712,-0.0772067,-0.0380468,-0.1776198,0.1836233,0.05858,0.0168328,0 .0729144,0.1118163,0.0413381,0.0595851,0.0474393,0.167418,0.101419,-0. 0268615,-0.0086528,0.0114041,0.2532148,-0.0261461,-0.0073454,0.0250745 ,0.1102015,0.1081884,0.0059512,0.0088046,-0.0305484,0.1317904,0.039399 2,-0.0922431,0.07539,0.1672324,0.1082099,-0.0058183,0.0087073,0.030651 ,0.1316336,-0.0394495,-0.092564,-0.0750588,0.1672751,0.1014348,0.02741 27,-0.0085401,-0.0108844,0.2532049,0.0262625,-0.007388,-0.0249855,0.11 02205,0.1831412,-0.0588419,0.0166896,-0.0731788,0.1123179,-0.0414336,0 .0593334,-0.0476763,0.1673592,0.1051688,0.0212498,0.0120091,0.0008248, 0.0625513,-0.0299609,-0.0080416,0.0756521,0.1989835,0.1899549,0.022034 6,-0.0023144,0.0554435,0.1308986,0.021658,0.0765074,0.0632577,0.131263 5,0.1896698,-0.0222368,-0.002363,-0.055572,0.1311576,-0.0216638,0.0762 2,-0.0635538,0.1313113,0.1050646,-0.0213725,0.0120794,-0.0009457,0.062 6519,0.0298539,-0.0082806,-0.0756611,0.1989417|Polar=62.616319,0.00454 31,67.1569914,7.0194644,-0.0070437,33.6983211|HyperPolar=62.1111937,-0 .0752964,7.6383389,-0.0799699,-20.0902067,0.0427275,-11.935631,5.85340 04,-0.0211022,1.8833287|PG=C01 [X(C6H10)]|NImag=1||0.38752261,-0.04998 534,0.62462473,0.24403325,-0.02699336,0.40449183,-0.16730766,0.0116897 7,-0.10856309,0.18617680,0.13916829,-0.16619689,0.12250118,-0.15933449 ,0.51218366,-0.15743833,0.10580474,-0.20515454,0.22233324,-0.06381751, 0.46093624,-0.05086021,0.07362621,-0.03166858,0.10548949,0.01128487,-0 .00215120,0.12241898,-0.03896037,0.08392828,-0.03594978,0.12189836,-0. 00471505,-0.00127144,-0.12833363,0.62111306,0.01318648,-0.02694771,0.0 1353418,-0.04067378,-0.00405856,-0.00944838,0.12116714,0.04659485,0.38 204768,-0.03060372,0.06254547,-0.02403785,0.07103841,-0.00622354,0.004 01029,-0.11022913,-0.08019580,0.01489363,0.12342053,0.02904433,-0.0823 0934,0.03150891,-0.11026792,-0.00834872,0.00088336,0.07929426,-0.37923 119,-0.03017414,0.13007409,0.62016558,0.00784978,-0.02553559,0.0100133 2,-0.02718096,0.00297521,-0.00104565,0.01499877,0.03023144,-0.07586226 ,0.12097719,-0.04710639,0.38206394,0.03628090,-0.12863245,0.03310131,- 0.11005287,0.00195413,-0.00729761,0.07147460,0.10991564,-0.02719864,0. 10490757,-0.12225063,-0.04061710,0.18760949,-0.02018169,-0.04756213,-0 .02083028,-0.00156823,-0.00862645,-0.00307382,0.00591552,-0.00878120,- 0.00287173,-0.01169490,-0.00420356,0.00421177,0.16045345,0.51098861,-0 .00117109,-0.03075443,0.00746807,-0.00727572,0.00310138,-0.00305790,0. 00399744,-0.00091216,-0.00104209,-0.00216345,0.00130003,-0.00943379,0. 22275991,0.06302598,0.46086703,-0.07163483,0.04563851,-0.01376689,0.03 682904,0.01986827,-0.00104600,-0.03093599,-0.02922771,0.00794689,-0.05 095920,0.03945498,0.01328247,-0.16797129,-0.13915386,-0.15791687,0.388 02205,-0.04637612,-0.28670854,-0.04751149,0.12833194,-0.04812969,0.030 74133,-0.06275307,-0.08195095,0.02551120,-0.07309008,0.08404173,0.0268 8345,-0.01171605,-0.16558073,-0.10522135,0.05073328,0.62424627,-0.0136 1488,0.04745319,-0.08048198,0.03323543,0.02068271,0.00749112,-0.024185 02,-0.03144373,0.01002477,-0.03154148,0.03608931,0.01353585,-0.1090733 4,-0.12208977,-0.20522026,0.24419986,0.02623598,0.40443955,-0.09240036 ,-0.04154095,-0.06686515,-0.01074151,-0.00337990,-0.02477490,-0.002358 00,-0.00283840,0.00090532,-0.00166766,0.00299852,0.00089799,0.00556852 ,0.00040292,-0.00150815,0.00103646,-0.01106711,-0.00462838,0.09999943, -0.04568276,-0.07460837,-0.06215928,0.00678972,0.00645826,0.00895841,- 0.00002015,-0.00034036,-0.00002281,0.00001666,0.00053419,0.00012138,0. 00051807,-0.00304170,0.00037807,-0.01618193,-0.03127363,-0.02192806,0. 05349574,0.10342925,-0.06326282,-0.06589014,-0.12573525,-0.02722100,-0 .00153102,-0.02127079,0.00225678,0.00290957,-0.00123963,0.00201450,-0. 00216604,-0.00076762,-0.00442021,-0.00011213,0.00148576,-0.00443123,-0 .00726613,0.00020831,0.09744657,0.07353714,0.14703796,-0.00304728,0.02 498231,-0.00348112,-0.03609983,0.01730552,0.00257236,-0.00398796,-0.00 736009,0.00095214,-0.00171000,0.00152580,0.00075401,0.00114917,-0.0008 5288,0.00024777,0.00136983,0.00020354,-0.00554046,-0.00160278,0.000273 34,0.00115101,0.03917094,0.01242993,-0.02698973,0.00682340,0.02026632, -0.22050608,-0.01961055,-0.00383337,-0.00478901,0.00106448,-0.00030125 ,0.00028584,0.00009850,0.00031712,0.00029123,0.00018772,0.00219148,-0. 00088483,-0.00006513,-0.00004478,0.00045840,0.00072848,-0.02978501,0.2 6548294,-0.00659039,0.01810392,0.00110828,0.00180162,-0.02159752,-0.03 784380,0.00174376,0.00351640,-0.00003275,0.00088338,-0.00108040,-0.000 50196,-0.00074027,0.00028641,0.00000800,-0.00260459,0.00119163,0.00158 570,0.00069587,0.00083251,-0.00067796,0.00600438,0.01847581,0.04049171 ,0.00132785,-0.00739754,0.00453953,-0.01870660,-0.00123185,0.00843239, -0.02794694,0.00148658,-0.02760411,0.01159506,-0.01312032,-0.00284617, -0.00947961,0.00023363,-0.00011523,0.00282273,0.00745767,0.00272743,0. 00009266,0.00001361,-0.00014623,-0.00025125,-0.00026744,0.00054275,0.0 3602563,0.00074924,-0.00071630,0.00041036,-0.00146395,0.00061548,-0.00 011967,-0.01071768,-0.07985759,-0.07982881,-0.00492922,-0.03290435,-0. 02728730,-0.00116790,-0.00040282,0.00002890,-0.00008663,0.00090957,0.0 0028150,0.00001747,0.00007201,0.00002764,-0.00059463,0.00003337,0.0005 7693,0.01592433,0.10979514,-0.00066341,0.00383195,-0.00178388,0.013084 96,0.00075601,-0.00619222,-0.03034711,-0.08793851,-0.17188781,-0.00393 975,-0.00771093,-0.00114318,0.00382661,-0.00007270,0.00027102,-0.00201 836,-0.00342883,-0.00164408,-0.00011158,0.00007005,0.00026382,0.000303 50,0.00054911,-0.00010718,0.02846513,0.09994216,0.20065408,0.00279386, -0.00746062,0.00272106,-0.00947305,-0.00019813,-0.00011711,0.01166123, 0.01295263,-0.00274950,-0.02794428,-0.00165013,-0.02735284,-0.01867296 ,0.00130574,0.00842901,0.00134927,0.00738427,0.00453909,0.00020709,0.0 0003260,-0.00013006,0.00018514,-0.00000959,-0.00012140,-0.00265581,-0. 00048527,0.00129847,0.03591699,0.00008053,0.00093504,-0.00029047,0.001 19917,-0.00040655,-0.00002808,0.00477612,-0.03295511,0.02730479,0.0105 4609,-0.07984484,0.07989965,0.00153447,0.00060302,0.00008653,-0.000756 18,-0.00073829,-0.00042682,-0.00012721,-0.00005869,-0.00003053,-0.0001 2137,-0.00003857,0.00011316,0.00049342,-0.00041814,0.00003485,-0.01567 691,0.10985193,-0.00200620,0.00343504,-0.00164273,0.00382664,0.0000585 1,0.00027097,-0.00391673,0.00773625,-0.00115465,-0.03005985,0.08801405 ,-0.17193010,0.01306724,-0.00080563,-0.00619079,-0.00067392,-0.0038270 7,-0.00178459,0.00001422,0.00007660,0.00029132,0.00003071,0.00003609,- 0.00004497,0.00129859,-0.00003897,0.00060226,0.02815408,-0.10001376,0. 20070379,0.00136181,-0.00021459,-0.00553947,0.00114483,0.00085027,0.00 024738,-0.00170952,-0.00151131,0.00075258,-0.00393027,0.00734037,0.000 94434,-0.03625559,-0.01797653,0.00263869,-0.00318096,-0.02506436,-0.00 351363,-0.00001369,-0.00054628,0.00014097,-0.00007874,-0.00018497,0.00 002003,0.00018487,0.00012054,0.00003072,-0.00024781,0.00059451,0.00030 062,0.03938938,-0.00219901,-0.00087276,0.00008326,-0.00031712,0.000289 24,-0.00018876,0.00030636,0.00028700,-0.00010016,0.00381896,-0.0048198 8,-0.00106606,-0.02093046,-0.22038948,0.01951041,-0.01251649,-0.026845 18,-0.00682261,0.00004245,-0.00018851,-0.00010786,0.00018461,-0.000189 26,-0.00019582,0.00000892,-0.00003903,-0.00003629,0.00026730,0.0000304 6,-0.00054978,0.03060648,0.26528318,-0.00261140,-0.00118031,0.00158757 ,-0.00073861,-0.00028447,0.00000796,0.00088560,0.00107441,-0.00050196, 0.00172514,-0.00351983,-0.00003279,0.00187885,0.02150291,-0.03782433,- 0.00666450,-0.01809109,0.00109679,0.00005477,-0.00017003,-0.00013052,0 .00002089,0.00019572,0.00005184,-0.00012146,-0.00011277,-0.00004507,0. 00054006,-0.00057848,-0.00010728,0.00595798,-0.01839332,0.04046576,0.0 0113301,0.01094678,-0.00454396,0.00555850,-0.00043246,-0.00150961,-0.0 0167447,-0.00298467,0.00089634,-0.00234082,0.00283952,0.00090303,-0.01 077702,0.00345220,-0.02480759,-0.09212384,0.04166418,-0.06662825,-0.00 020438,-0.00012351,0.00095502,-0.00001214,-0.00004306,0.00005535,0.000 20707,0.00012621,0.00001411,0.00009171,-0.00001741,-0.00011141,-0.0016 0291,0.00005145,0.00069336,0.09967368,0.01607321,-0.03138142,0.0219247 7,-0.00054546,-0.00303824,-0.00037467,-0.00001001,0.00054313,-0.000124 07,0.00002573,-0.00034851,0.00002034,-0.00671652,0.00647436,-0.0088549 4,0.04579411,-0.07498444,0.06240623,0.00012143,-0.00072898,0.00022500, 0.00054519,-0.00019060,0.00017025,-0.00003346,-0.00005902,-0.00007672, -0.00001340,0.00007208,-0.00006975,-0.00026677,0.00046006,-0.00083421, -0.05355119,0.10388109,-0.00439909,0.00727010,0.00022376,-0.00441716,0 .00012537,0.00148625,0.00201909,0.00215528,-0.00076674,0.00224113,-0.0 0291292,-0.00123719,-0.02721284,0.00164274,-0.02126326,-0.06301682,0.0 6611830,-0.12564037,0.00095470,-0.00022883,0.00001728,0.00014176,0.000 10740,-0.00013023,-0.00012998,0.00003094,0.00029085,-0.00014565,-0.000 02715,0.00026351,0.00114845,-0.00073186,-0.00067950,0.09717008,-0.0738 8810,0.14691478,-0.00561654,0.01017846,-0.00279849,0.01041142,-0.00058 566,0.00052747,-0.00739772,-0.00889694,0.00332328,-0.01600705,0.011898 32,0.01162801,-0.02821586,0.01771953,-0.04245280,-0.01533756,-0.012137 40,-0.02995704,-0.00041344,0.00011638,0.00037184,0.00003708,-0.0000683 4,-0.00005397,0.00085903,0.00007314,-0.00039323,0.00053104,-0.00004053 ,-0.00034345,0.00545565,-0.00003356,-0.00142438,0.00194813,-0.00131786 ,-0.00401738,0.05433483,0.00147535,-0.00388688,0.00022545,-0.00369428, -0.00247214,-0.00202245,0.00273128,0.00236798,-0.00133652,0.00410155,- 0.00213217,-0.00264037,0.01277105,-0.05742813,0.05629414,-0.00360756,0 .01165243,-0.00987991,-0.00009830,0.00003951,0.00005488,-0.00008478,0. 00012623,0.00020401,-0.00018295,-0.00004642,0.00008108,-0.00010812,-0. 00001149,0.00018376,0.00528741,-0.01313600,0.02078086,-0.00210156,-0.0 0068694,0.00031725,-0.01651299,0.06430169,0.00240054,-0.00672475,0.000 81317,-0.00625258,-0.00051540,-0.00051215,0.00453989,0.00552129,-0.002 22181,0.01498117,-0.00916808,-0.01076318,-0.05999522,0.05899616,-0.186 48417,-0.01400940,0.00767136,-0.02211340,0.00001374,0.00006756,-0.0001 1391,0.00015801,-0.00023507,-0.00015187,-0.00046523,-0.00007540,0.0001 8266,-0.00035706,0.00019682,-0.00012269,-0.00326159,0.00813824,-0.0039 4477,-0.00270425,-0.00056932,0.00053830,0.06442045,-0.06287161,0.22410 890,0.00288943,-0.00826250,0.00303709,-0.00961138,-0.00000998,-0.00026 986,0.00881756,0.00417507,-0.00661914,-0.06705084,-0.06179571,-0.07102 668,-0.02637254,0.00136616,-0.00092776,0.00345193,0.00834078,0.0037434 1,0.00025132,0.00001689,-0.00028720,0.00015940,-0.00003820,-0.00009253 ,0.00396095,0.00050921,-0.00122327,0.00143814,-0.00187388,-0.00796423, -0.00071354,0.00060346,-0.00004914,0.00028448,0.00002784,-0.00042115,- 0.00066203,-0.00033168,0.00035803,0.08487414,0.00010576,0.00103714,-0. 00020597,0.00120603,-0.00042926,-0.00002663,-0.01545730,-0.03282547,-0 .02337519,-0.04730821,-0.08037971,-0.06553883,0.00147142,0.00057161,-0 .00021880,-0.00056666,-0.00091414,-0.00047085,-0.00012136,-0.00006838, -0.00004466,-0.00013669,-0.00002405,0.00011291,-0.00046810,-0.00299711 ,0.00011520,0.00303697,0.00602334,0.00595433,0.00074459,0.00002852,-0. 00007232,-0.00004656,0.00001638,0.00003162,-0.00003014,0.00038162,0.00 024937,0.05741458,0.11006366,-0.00023478,0.00308924,-0.00087279,0.0039 3426,-0.00001561,-0.00022733,-0.00606983,-0.01443923,0.00084215,-0.068 47140,-0.06289806,-0.13150887,0.00422438,-0.00034833,0.00115624,-0.001 45297,-0.00262103,-0.00143761,-0.00024708,-0.00010517,-0.00004621,-0.0 0017156,-0.00001917,0.00017017,-0.00195458,-0.00031051,0.00046604,-0.0 1228874,-0.00663769,-0.01980310,0.00014452,0.00020673,0.00003851,-0.00 014797,0.00000636,0.00014088,0.00074102,-0.00001251,0.00051246,0.08072 903,0.08376980,0.14977105,0.00342184,-0.00835360,0.00374151,-0.0263729 4,-0.00126368,-0.00093719,-0.06669555,0.06172338,-0.07081454,0.0088472 7,-0.00431571,-0.00653458,-0.00960505,0.00004437,-0.00026848,0.0029169 9,0.00824850,0.00303769,0.00028489,-0.00002856,-0.00042170,-0.00071749 ,-0.00059964,-0.00004962,0.00143396,0.00188627,-0.00798380,0.00396192, -0.00053432,-0.00122418,0.00015936,0.00003798,-0.00009267,0.00025108,- 0.00001786,-0.00028645,0.00080957,-0.00015359,-0.00047289,-0.00252742, 0.00030043,0.00148510,0.08449194,0.00055013,-0.00088678,0.00045753,-0. 00137723,0.00058180,0.00022098,0.04724783,-0.08071451,0.06576214,0.015 31047,-0.03285667,0.02340907,-0.00117249,-0.00042429,0.00002801,-0.000 11187,0.00100753,0.00019550,0.00004565,0.00001631,-0.00003021,-0.00074 121,0.00003354,0.00007186,-0.00302338,0.00602728,-0.00593410,0.0004428 7,-0.00299714,-0.00010969,0.00013582,-0.00002458,-0.00011251,0.0001201 0,-0.00006870,0.00004555,0.00014138,-0.00009432,-0.00005114,-0.0002927 7,-0.00038969,0.00032737,-0.05730928,0.11041051,-0.00144296,0.00262696 ,-0.00143679,0.00422381,0.00033097,0.00115733,-0.06827295,0.06311322,- 0.13153746,-0.00602239,0.01447262,0.00083104,0.00393209,0.00000093,-0. 00022830,-0.00024633,-0.00308740,-0.00087372,-0.00014808,-0.00000594,0 .00014104,0.00014303,-0.00020750,0.00003836,-0.01226439,0.00667218,-0. 01980498,-0.00195458,0.00031865,0.00046642,-0.00017118,0.00001962,0.00 017014,-0.00024651,0.00010598,-0.00004611,-0.00021902,-0.00000702,0.00 030106,0.00148463,-0.00033239,0.00049748,0.08046447,-0.08403033,0.1498 1155,-0.01526612,0.01225369,-0.02991316,-0.02826880,-0.01777260,-0.042 58039,-0.01607390,-0.01185099,0.01163984,-0.00737337,0.00893849,0.0033 2666,0.01042638,0.00053547,0.00053526,-0.00566010,-0.01017358,-0.00280 443,0.00196091,0.00131004,-0.00401646,0.00543700,-0.00002893,-0.001495 01,0.00053208,0.00003874,-0.00034424,0.00085918,-0.00007637,-0.0003933 9,0.00003819,0.00006840,-0.00005512,-0.00041263,-0.00011485,0.00037108 ,-0.00073970,0.00050993,0.00064756,0.00081051,-0.00014456,-0.00021937, -0.00066029,0.00003375,0.00074041,0.05438751,0.00370672,0.01159397,0.0 1000531,-0.01280942,-0.05725840,-0.05607430,-0.00405843,-0.00208046,0. 00260274,-0.00269660,0.00235186,0.00132376,0.00365040,-0.00248729,0.00 201893,-0.00147087,-0.00384850,-0.00021712,0.00209355,-0.00069915,-0.0 0030330,-0.00534375,-0.01310000,-0.02078277,0.00010670,-0.00001185,-0. 00018262,0.00018020,-0.00004690,-0.00007970,0.00008494,0.00012570,-0.0 0020376,0.00010003,0.00003971,-0.00005642,-0.00050366,0.00102542,-0.00 062935,0.00015091,-0.00009431,0.00000746,0.00033539,0.00038005,0.00000 969,0.01647317,0.06411046,-0.01403185,-0.00759559,-0.02213107,-0.06012 222,-0.05871165,-0.18659649,0.01500439,0.00910398,-0.01075354,0.004511 16,-0.00553333,-0.00221786,-0.00624031,0.00053789,-0.00051061,0.002421 52,0.00670787,0.00081507,-0.00269927,0.00057882,0.00053515,-0.00328761 ,-0.00812989,-0.00396263,-0.00035734,-0.00019552,-0.00012264,-0.000463 73,0.00007685,0.00018232,0.00015840,0.00023485,-0.00015164,0.00001285, -0.00006757,-0.00011347,0.00064943,0.00062764,-0.00002906,-0.00047265, 0.00005275,0.00030079,0.00035590,-0.00025037,0.00051281,0.06456249,0.0 6256275,0.22424240||0.00003285,-0.00005548,0.00002322,-0.00004547,0.00 001591,-0.00001629,0.00000461,0.00006163,-0.00001387,0.00000829,-0.000 05134,-0.00000666,-0.00003602,-0.00001444,-0.00001111,0.00003220,0.000 04505,0.00001895,-0.00000459,-0.00000283,0.00000490,-0.00000131,0.0000 0125,-0.00000113,0.00001231,0.00000012,-0.00000136,0.00000958,0.000003 25,0.00000091,0.00000010,-0.00000288,-0.00000656,-0.00000181,0.0000019 0,0.00000226,-0.00002360,0.00000383,0.00001820,0.00001906,-0.00000317, -0.00001227,0.00000115,-0.00000163,-0.00000386,-0.00000737,-0.00000119 ,0.00000466|||@ IT CANNOT BE MY BEAUTY, FOR I HAVE NONE; AND IT CANNOT BE MY WIT, FOR HE HAS NOT ENOUGH TO KNOW THAT I HAVE ANY. -- CATHARINE SEDLEY, PUZZLED ABOUT WHY SHE WAS MISTRESS TO JAMES II Job cpu time: 0 days 0 hours 0 minutes 33.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Feb 10 16:19:49 2018.