Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4448. 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 02-Mar-2017 ****************************************** %chk=H:\Transition part 1\ButaAndEthaneTS.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 0.64995 1.34775 0.509 C 1.35982 0.50622 -0.29209 H 2.01117 0.89768 -1.07374 C 1.1165 -0.90518 -0.28595 H 1.59738 -1.4996 -1.06243 C 0.15908 -1.45084 0.51772 H -0.13047 -1.00562 1.46489 H -0.1289 -2.49071 0.42818 H 0.21049 1.03334 1.44959 H 0.71193 2.42234 0.40362 C -1.56785 -0.45101 -0.2505 C -1.36185 0.89646 -0.25845 H -1.46382 -1.04356 -1.15217 H -2.14 -0.93355 0.5329 H -1.73659 1.53782 0.52813 H -1.0651 1.42151 -1.15739 Add virtual bond connecting atoms C11 and C6 Dist= 4.04D+00. Add virtual bond connecting atoms C12 and C1 Dist= 4.16D+00. Add virtual bond connecting atoms H14 and H7 Dist= 4.19D+00. Add virtual bond connecting atoms H15 and H9 Dist= 4.18D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3616 calculate D2E/DX2 analytically ! ! R2 R(1,9) 1.0847 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.0815 calculate D2E/DX2 analytically ! ! R4 R(1,12) 2.2 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.0902 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.4322 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.0897 calculate D2E/DX2 analytically ! ! R8 R(4,6) 1.3639 calculate D2E/DX2 analytically ! ! R9 R(6,7) 1.0859 calculate D2E/DX2 analytically ! ! R10 R(6,8) 1.0827 calculate D2E/DX2 analytically ! ! R11 R(6,11) 2.1382 calculate D2E/DX2 analytically ! ! R12 R(7,14) 2.2163 calculate D2E/DX2 analytically ! ! R13 R(9,15) 2.2124 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.3631 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0839 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0835 calculate D2E/DX2 analytically ! ! R17 R(12,15) 1.0819 calculate D2E/DX2 analytically ! ! R18 R(12,16) 1.0825 calculate D2E/DX2 analytically ! ! A1 A(2,1,9) 122.8367 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 121.7959 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 98.3222 calculate D2E/DX2 analytically ! ! A4 A(9,1,10) 113.3094 calculate D2E/DX2 analytically ! ! A5 A(9,1,12) 82.6778 calculate D2E/DX2 analytically ! ! A6 A(10,1,12) 102.8398 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 120.759 calculate D2E/DX2 analytically ! ! A8 A(1,2,4) 121.1967 calculate D2E/DX2 analytically ! ! A9 A(3,2,4) 117.2859 calculate D2E/DX2 analytically ! ! A10 A(2,4,5) 117.3559 calculate D2E/DX2 analytically ! ! A11 A(2,4,6) 121.0661 calculate D2E/DX2 analytically ! ! A12 A(5,4,6) 120.7568 calculate D2E/DX2 analytically ! ! A13 A(4,6,7) 122.4864 calculate D2E/DX2 analytically ! ! A14 A(4,6,8) 121.4808 calculate D2E/DX2 analytically ! ! A15 A(4,6,11) 99.6814 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 113.2647 calculate D2E/DX2 analytically ! ! A17 A(7,6,11) 84.624 calculate D2E/DX2 analytically ! ! A18 A(8,6,11) 101.8043 calculate D2E/DX2 analytically ! ! A19 A(6,7,14) 83.5872 calculate D2E/DX2 analytically ! ! A20 A(1,9,15) 85.9462 calculate D2E/DX2 analytically ! ! A21 A(6,11,12) 110.015 calculate D2E/DX2 analytically ! ! A22 A(6,11,13) 88.0359 calculate D2E/DX2 analytically ! ! A23 A(6,11,14) 87.6201 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 121.4007 calculate D2E/DX2 analytically ! ! A25 A(12,11,14) 121.6183 calculate D2E/DX2 analytically ! ! A26 A(13,11,14) 114.1214 calculate D2E/DX2 analytically ! ! A27 A(1,12,11) 109.8115 calculate D2E/DX2 analytically ! ! A28 A(1,12,15) 86.6475 calculate D2E/DX2 analytically ! ! A29 A(1,12,16) 86.5317 calculate D2E/DX2 analytically ! ! A30 A(11,12,15) 121.9659 calculate D2E/DX2 analytically ! ! A31 A(11,12,16) 121.7167 calculate D2E/DX2 analytically ! ! A32 A(15,12,16) 114.2784 calculate D2E/DX2 analytically ! ! A33 A(7,14,11) 80.7773 calculate D2E/DX2 analytically ! ! A34 A(9,15,12) 82.1139 calculate D2E/DX2 analytically ! ! D1 D(9,1,2,3) -163.0129 calculate D2E/DX2 analytically ! ! D2 D(9,1,2,4) 27.2338 calculate D2E/DX2 analytically ! ! D3 D(10,1,2,3) -0.4255 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,4) -170.1788 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) 110.3636 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,4) -59.3897 calculate D2E/DX2 analytically ! ! D7 D(2,1,9,15) -117.9679 calculate D2E/DX2 analytically ! ! D8 D(10,1,9,15) 78.1101 calculate D2E/DX2 analytically ! ! D9 D(12,1,9,15) -22.761 calculate D2E/DX2 analytically ! ! D10 D(2,1,12,11) 51.6343 calculate D2E/DX2 analytically ! ! D11 D(2,1,12,15) 174.4939 calculate D2E/DX2 analytically ! ! D12 D(2,1,12,16) -70.9123 calculate D2E/DX2 analytically ! ! D13 D(9,1,12,11) -70.6232 calculate D2E/DX2 analytically ! ! D14 D(9,1,12,15) 52.2364 calculate D2E/DX2 analytically ! ! D15 D(9,1,12,16) 166.8302 calculate D2E/DX2 analytically ! ! D16 D(10,1,12,11) 177.0498 calculate D2E/DX2 analytically ! ! D17 D(10,1,12,15) -60.0906 calculate D2E/DX2 analytically ! ! D18 D(10,1,12,16) 54.5032 calculate D2E/DX2 analytically ! ! D19 D(1,2,4,5) 170.1028 calculate D2E/DX2 analytically ! ! D20 D(1,2,4,6) 0.4038 calculate D2E/DX2 analytically ! ! D21 D(3,2,4,5) 0.007 calculate D2E/DX2 analytically ! ! D22 D(3,2,4,6) -169.692 calculate D2E/DX2 analytically ! ! D23 D(2,4,6,7) -28.9658 calculate D2E/DX2 analytically ! ! D24 D(2,4,6,8) 171.1554 calculate D2E/DX2 analytically ! ! D25 D(2,4,6,11) 60.8021 calculate D2E/DX2 analytically ! ! D26 D(5,4,6,7) 161.6846 calculate D2E/DX2 analytically ! ! D27 D(5,4,6,8) 1.8058 calculate D2E/DX2 analytically ! ! D28 D(5,4,6,11) -108.5475 calculate D2E/DX2 analytically ! ! D29 D(4,6,7,14) 121.3152 calculate D2E/DX2 analytically ! ! D30 D(8,6,7,14) -77.3078 calculate D2E/DX2 analytically ! ! D31 D(11,6,7,14) 23.2484 calculate D2E/DX2 analytically ! ! D32 D(4,6,11,12) -52.602 calculate D2E/DX2 analytically ! ! D33 D(4,6,11,13) 70.2413 calculate D2E/DX2 analytically ! ! D34 D(4,6,11,14) -175.5105 calculate D2E/DX2 analytically ! ! D35 D(7,6,11,12) 69.4853 calculate D2E/DX2 analytically ! ! D36 D(7,6,11,13) -167.6713 calculate D2E/DX2 analytically ! ! D37 D(7,6,11,14) -53.4231 calculate D2E/DX2 analytically ! ! D38 D(8,6,11,12) -177.8318 calculate D2E/DX2 analytically ! ! D39 D(8,6,11,13) -54.9885 calculate D2E/DX2 analytically ! ! D40 D(8,6,11,14) 59.2597 calculate D2E/DX2 analytically ! ! D41 D(6,7,14,11) -51.7864 calculate D2E/DX2 analytically ! ! D42 D(1,9,15,12) 51.9776 calculate D2E/DX2 analytically ! ! D43 D(6,11,12,1) 0.4549 calculate D2E/DX2 analytically ! ! D44 D(6,11,12,15) -98.2615 calculate D2E/DX2 analytically ! ! D45 D(6,11,12,16) 98.9108 calculate D2E/DX2 analytically ! ! D46 D(13,11,12,1) -99.8928 calculate D2E/DX2 analytically ! ! D47 D(13,11,12,15) 161.3909 calculate D2E/DX2 analytically ! ! D48 D(13,11,12,16) -1.4368 calculate D2E/DX2 analytically ! ! D49 D(14,11,12,1) 100.3799 calculate D2E/DX2 analytically ! ! D50 D(14,11,12,15) 1.6636 calculate D2E/DX2 analytically ! ! D51 D(14,11,12,16) -161.1641 calculate D2E/DX2 analytically ! ! D52 D(6,11,14,7) 23.3826 calculate D2E/DX2 analytically ! ! D53 D(12,11,14,7) -88.7461 calculate D2E/DX2 analytically ! ! D54 D(13,11,14,7) 110.1612 calculate D2E/DX2 analytically ! ! D55 D(1,12,15,9) -22.8373 calculate D2E/DX2 analytically ! ! D56 D(11,12,15,9) 88.4863 calculate D2E/DX2 analytically ! ! D57 D(16,12,15,9) -107.5067 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.649952 1.347747 0.509002 2 6 0 1.359822 0.506220 -0.292087 3 1 0 2.011170 0.897676 -1.073743 4 6 0 1.116504 -0.905184 -0.285947 5 1 0 1.597383 -1.499603 -1.062433 6 6 0 0.159077 -1.450842 0.517716 7 1 0 -0.130474 -1.005622 1.464891 8 1 0 -0.128899 -2.490711 0.428182 9 1 0 0.210490 1.033335 1.449586 10 1 0 0.711927 2.422335 0.403618 11 6 0 -1.567848 -0.451007 -0.250498 12 6 0 -1.361854 0.896459 -0.258448 13 1 0 -1.463817 -1.043560 -1.152165 14 1 0 -2.140004 -0.933545 0.532899 15 1 0 -1.736594 1.537816 0.528125 16 1 0 -1.065096 1.421513 -1.157394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361553 0.000000 3 H 2.135547 1.090173 0.000000 4 C 2.434197 1.432237 2.161332 0.000000 5 H 3.387394 2.161757 2.432754 1.089729 0.000000 6 C 2.841326 2.434679 3.387997 1.363922 2.137282 7 H 2.657279 2.755652 3.828034 2.151854 3.101108 8 H 3.917512 3.422963 4.279818 2.138903 2.486821 9 H 1.084749 2.152264 3.102908 2.755139 3.827465 10 H 1.081520 2.138988 2.489018 3.422216 4.279595 11 C 2.954825 3.080465 3.912294 2.722734 3.431833 12 C 2.200001 2.749716 3.470158 3.064136 3.891605 13 H 3.598033 3.333840 3.981216 2.725351 3.096284 14 H 3.603987 3.873281 4.813202 3.357999 4.102873 15 H 2.394179 3.365224 4.125711 3.843323 4.782383 16 H 2.392427 2.732534 3.121669 3.306406 3.953572 6 7 8 9 10 6 C 0.000000 7 H 1.085910 0.000000 8 H 1.082716 1.811148 0.000000 9 H 2.653707 2.067326 3.684746 0.000000 10 H 3.914098 3.686032 4.984537 1.809643 0.000000 11 C 2.138245 2.305689 2.586808 2.873333 3.725767 12 C 2.902668 2.846771 3.669409 2.325593 2.658420 13 H 2.363930 2.937384 2.524628 3.726380 4.377985 14 H 2.356608 2.216307 2.545638 3.199024 4.405923 15 H 3.539174 3.150592 4.338629 2.212403 2.606364 16 H 3.543306 3.693356 4.323889 2.928164 2.568310 11 12 13 14 15 11 C 0.000000 12 C 1.363144 0.000000 13 H 1.083949 2.138411 0.000000 14 H 1.083474 2.140248 1.819003 0.000000 15 H 2.142463 1.081881 3.092133 2.504074 0.000000 16 H 2.140456 1.082521 2.497116 3.091733 1.818079 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.649950 -1.347748 0.509002 2 6 0 -1.359821 -0.506222 -0.292087 3 1 0 -2.011169 -0.897679 -1.073743 4 6 0 -1.116505 0.905182 -0.285947 5 1 0 -1.597385 1.499600 -1.062433 6 6 0 -0.159079 1.450842 0.517716 7 1 0 0.130473 1.005622 1.464891 8 1 0 0.128895 2.490711 0.428182 9 1 0 -0.210488 -1.033335 1.449586 10 1 0 -0.711923 -2.422336 0.403618 11 6 0 1.567847 0.451009 -0.250498 12 6 0 1.361855 -0.896457 -0.258448 13 1 0 1.463816 1.043562 -1.152165 14 1 0 2.140003 0.933548 0.532899 15 1 0 1.736596 -1.537814 0.528125 16 1 0 1.065098 -1.421512 -1.157394 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3681169 3.8125154 2.4264985 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 143.8646397475 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.110927506085 A.U. after 14 cycles NFock= 13 Conv=0.40D-08 -V/T= 1.0053 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.65D-02 Max=1.19D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.84D-03 Max=3.02D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.06D-04 Max=5.43D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=9.74D-05 Max=8.61D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.56D-05 Max=1.11D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.75D-06 Max=2.14D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.84D-07 Max=4.86D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 45 RMS=1.07D-07 Max=1.05D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 12 RMS=1.96D-08 Max=1.56D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.92D-09 Max=1.68D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.05936 -0.95621 -0.93148 -0.80532 -0.75238 Alpha occ. eigenvalues -- -0.65892 -0.62046 -0.58888 -0.53471 -0.51445 Alpha occ. eigenvalues -- -0.50553 -0.46111 -0.45768 -0.43956 -0.42884 Alpha occ. eigenvalues -- -0.33461 -0.32801 Alpha virt. eigenvalues -- 0.01626 0.03577 0.09477 0.17931 0.19498 Alpha virt. eigenvalues -- 0.20994 0.21394 0.21667 0.21953 0.22277 Alpha virt. eigenvalues -- 0.22868 0.23636 0.23669 0.23916 0.24575 Alpha virt. eigenvalues -- 0.24595 0.24915 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.282502 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.140877 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.863162 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.151668 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862439 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.271880 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.848491 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.863451 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847987 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862545 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.283343 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.288712 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 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 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 C 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.854962 0.000000 0.000000 0.000000 14 H 0.000000 0.861599 0.000000 0.000000 15 H 0.000000 0.000000 0.861750 0.000000 16 H 0.000000 0.000000 0.000000 0.854632 Mulliken charges: 1 1 C -0.282502 2 C -0.140877 3 H 0.136838 4 C -0.151668 5 H 0.137561 6 C -0.271880 7 H 0.151509 8 H 0.136549 9 H 0.152013 10 H 0.137455 11 C -0.283343 12 C -0.288712 13 H 0.145038 14 H 0.138401 15 H 0.138250 16 H 0.145368 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006966 2 C -0.004039 4 C -0.014107 6 C 0.016178 11 C 0.000096 12 C -0.005094 APT charges: 1 1 C -0.282502 2 C -0.140877 3 H 0.136838 4 C -0.151668 5 H 0.137561 6 C -0.271880 7 H 0.151509 8 H 0.136549 9 H 0.152013 10 H 0.137455 11 C -0.283343 12 C -0.288712 13 H 0.145038 14 H 0.138401 15 H 0.138250 16 H 0.145368 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.006966 2 C -0.004039 4 C -0.014107 6 C 0.016178 11 C 0.000096 12 C -0.005094 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3934 Y= -0.0215 Z= 0.1428 Tot= 0.4191 N-N= 1.438646397475D+02 E-N=-2.457237566403D+02 KE=-2.102867732869D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 44.203 1.851 57.790 11.149 -1.957 25.595 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 0.013636545 0.003069489 0.005233360 2 6 0.000012309 -0.000049882 -0.000009238 3 1 0.000000187 0.000012961 0.000004853 4 6 0.000035271 0.000062358 -0.000021197 5 1 -0.000002461 -0.000012178 -0.000000675 6 6 0.014414160 -0.008436324 0.006405863 7 1 -0.000006569 0.000034241 0.000035551 8 1 0.000020205 0.000017728 0.000024429 9 1 -0.000006008 0.000006391 -0.000020591 10 1 0.000006319 -0.000001145 -0.000012994 11 6 -0.014437657 0.008273854 -0.006456256 12 6 -0.013596747 -0.003032237 -0.005177372 13 1 -0.000032654 0.000040281 -0.000021620 14 1 -0.000009741 0.000006269 0.000006667 15 1 -0.000018669 0.000008163 -0.000004053 16 1 -0.000014490 0.000000032 0.000013271 ------------------------------------------------------------------- Cartesian Forces: Max 0.014437657 RMS 0.004748276 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013141399 RMS 0.001928518 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 --- -0.03387 0.00169 0.00630 0.00720 0.00963 Eigenvalues --- 0.01172 0.01240 0.01686 0.01791 0.01983 Eigenvalues --- 0.02029 0.02434 0.02442 0.02537 0.02853 Eigenvalues --- 0.03131 0.03749 0.03786 0.04063 0.04114 Eigenvalues --- 0.04396 0.04940 0.05571 0.05636 0.08276 Eigenvalues --- 0.10718 0.10937 0.12300 0.22339 0.22439 Eigenvalues --- 0.24404 0.24722 0.26434 0.26921 0.26966 Eigenvalues --- 0.27251 0.27391 0.27734 0.39574 0.58908 Eigenvalues --- 0.59326 0.67583 Eigenvectors required to have negative eigenvalues: R11 R4 D47 D51 D23 1 0.53421 0.51478 0.17835 -0.17797 0.17639 D2 D26 D1 D54 D57 1 -0.16857 0.14912 -0.14184 -0.13822 0.12944 RFO step: Lambda0=7.219413542D-03 Lambda=-2.31193979D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.872 Iteration 1 RMS(Cart)= 0.02208185 RMS(Int)= 0.00115802 Iteration 2 RMS(Cart)= 0.00085323 RMS(Int)= 0.00070121 Iteration 3 RMS(Cart)= 0.00000078 RMS(Int)= 0.00070121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57296 0.00064 0.00000 0.02824 0.02839 2.60136 R2 2.04988 0.00013 0.00000 0.00031 0.00074 2.05062 R3 2.04378 0.00000 0.00000 0.00064 0.00064 2.04442 R4 4.15740 0.01139 0.00000 -0.15592 -0.15612 4.00128 R5 2.06013 0.00000 0.00000 -0.00078 -0.00078 2.05934 R6 2.70654 0.00105 0.00000 -0.03722 -0.03692 2.66961 R7 2.05929 0.00001 0.00000 -0.00073 -0.00073 2.05856 R8 2.57744 0.00053 0.00000 0.02811 0.02825 2.60569 R9 2.05207 0.00007 0.00000 0.00020 0.00044 2.05252 R10 2.04604 -0.00002 0.00000 0.00037 0.00037 2.04641 R11 4.04070 0.01314 0.00000 -0.10976 -0.10995 3.93075 R12 4.18821 0.00412 0.00000 0.09077 0.09075 4.27897 R13 4.18084 0.00348 0.00000 0.08410 0.08410 4.26493 R14 2.57597 -0.00104 0.00000 0.03175 0.03145 2.60742 R15 2.04837 -0.00001 0.00000 0.00054 0.00054 2.04891 R16 2.04747 -0.00029 0.00000 -0.00020 -0.00032 2.04715 R17 2.04446 -0.00030 0.00000 0.00021 0.00007 2.04453 R18 2.04567 -0.00001 0.00000 0.00078 0.00078 2.04645 A1 2.14390 0.00017 0.00000 -0.01290 -0.01624 2.12766 A2 2.12574 0.00008 0.00000 -0.01263 -0.01304 2.11270 A3 1.71605 0.00150 0.00000 0.02756 0.02805 1.74409 A4 1.97762 -0.00009 0.00000 0.00123 0.00066 1.97828 A5 1.44300 -0.00201 0.00000 0.07352 0.07410 1.51710 A6 1.79489 -0.00026 0.00000 -0.01512 -0.01531 1.77958 A7 2.10764 -0.00021 0.00000 -0.00937 -0.00922 2.09842 A8 2.11528 0.00036 0.00000 -0.01046 -0.01088 2.10441 A9 2.04702 -0.00010 0.00000 0.01765 0.01784 2.06486 A10 2.04825 -0.00007 0.00000 0.01769 0.01786 2.06611 A11 2.11300 0.00022 0.00000 -0.01024 -0.01065 2.10235 A12 2.10760 -0.00011 0.00000 -0.00933 -0.00914 2.09846 A13 2.13779 0.00036 0.00000 -0.01280 -0.01500 2.12279 A14 2.12024 0.00007 0.00000 -0.01240 -0.01284 2.10740 A15 1.73977 0.00124 0.00000 0.01719 0.01751 1.75728 A16 1.97684 -0.00013 0.00000 -0.00099 -0.00209 1.97475 A17 1.47697 -0.00233 0.00000 0.06196 0.06236 1.53933 A18 1.77682 0.00001 0.00000 0.00173 0.00167 1.77849 A19 1.45887 0.00264 0.00000 -0.05633 -0.05598 1.40289 A20 1.50004 0.00228 0.00000 -0.07090 -0.07022 1.42983 A21 1.92012 -0.00065 0.00000 0.00125 0.00106 1.92119 A22 1.53652 0.00101 0.00000 0.05368 0.05424 1.59076 A23 1.52926 -0.00151 0.00000 0.03789 0.03814 1.56740 A24 2.11884 -0.00059 0.00000 -0.01693 -0.01839 2.10045 A25 2.12264 0.00092 0.00000 -0.01353 -0.01419 2.10845 A26 1.99179 0.00007 0.00000 0.00037 -0.00221 1.98959 A27 1.91657 -0.00048 0.00000 0.00027 0.00003 1.91660 A28 1.51228 -0.00138 0.00000 0.04280 0.04304 1.55532 A29 1.51026 0.00094 0.00000 0.05897 0.05966 1.56992 A30 2.12871 0.00082 0.00000 -0.01418 -0.01488 2.11382 A31 2.12436 -0.00061 0.00000 -0.01635 -0.01808 2.10628 A32 1.99453 0.00006 0.00000 0.00250 -0.00076 1.99377 A33 1.40983 0.00188 0.00000 -0.03080 -0.03111 1.37872 A34 1.43316 0.00171 0.00000 -0.03708 -0.03729 1.39586 D1 -2.84511 -0.00080 0.00000 0.09793 0.09758 -2.74753 D2 0.47532 -0.00112 0.00000 0.11075 0.11015 0.58547 D3 -0.00743 -0.00018 0.00000 -0.00222 -0.00197 -0.00940 D4 -2.97018 -0.00049 0.00000 0.01060 0.01060 -2.95958 D5 1.92621 0.00062 0.00000 -0.00611 -0.00617 1.92003 D6 -1.03655 0.00030 0.00000 0.00671 0.00639 -1.03015 D7 -2.05893 0.00019 0.00000 -0.07796 -0.07771 -2.13664 D8 1.36328 -0.00042 0.00000 0.01648 0.01675 1.38003 D9 -0.39725 0.00069 0.00000 0.00258 0.00219 -0.39507 D10 0.90119 -0.00092 0.00000 -0.00131 -0.00093 0.90026 D11 3.04549 -0.00065 0.00000 0.00022 0.00044 3.04593 D12 -1.23765 -0.00055 0.00000 -0.00670 -0.00576 -1.24341 D13 -1.23261 -0.00082 0.00000 0.00664 0.00591 -1.22670 D14 0.91170 -0.00055 0.00000 0.00817 0.00728 0.91898 D15 2.91174 -0.00045 0.00000 0.00124 0.00108 2.91282 D16 3.09010 -0.00035 0.00000 -0.00955 -0.00971 3.08039 D17 -1.04878 -0.00008 0.00000 -0.00802 -0.00834 -1.05712 D18 0.95126 0.00002 0.00000 -0.01494 -0.01454 0.93672 D19 2.96885 0.00019 0.00000 -0.01255 -0.01258 2.95627 D20 0.00705 -0.00001 0.00000 0.00004 -0.00005 0.00700 D21 0.00012 -0.00010 0.00000 0.00240 0.00236 0.00248 D22 -2.96168 -0.00030 0.00000 0.01499 0.01489 -2.94679 D23 -0.50555 0.00122 0.00000 -0.10253 -0.10204 -0.60759 D24 2.98723 0.00020 0.00000 -0.01016 -0.01014 2.97708 D25 1.06120 -0.00072 0.00000 -0.01955 -0.01931 1.04189 D26 2.82193 0.00101 0.00000 -0.09226 -0.09203 2.72989 D27 0.03152 -0.00001 0.00000 0.00011 -0.00013 0.03138 D28 -1.89451 -0.00093 0.00000 -0.00928 -0.00930 -1.90381 D29 2.11735 -0.00082 0.00000 0.05472 0.05454 2.17189 D30 -1.34928 0.00014 0.00000 -0.03265 -0.03273 -1.38201 D31 0.40576 -0.00083 0.00000 -0.00475 -0.00447 0.40129 D32 -0.91808 0.00082 0.00000 0.00147 0.00146 -0.91662 D33 1.22594 0.00047 0.00000 0.00548 0.00500 1.23095 D34 -3.06324 0.00057 0.00000 0.00044 0.00060 -3.06263 D35 1.21275 0.00085 0.00000 -0.00277 -0.00237 1.21038 D36 -2.92642 0.00050 0.00000 0.00125 0.00118 -2.92524 D37 -0.93241 0.00060 0.00000 -0.00380 -0.00322 -0.93563 D38 -3.10375 0.00028 0.00000 0.00780 0.00809 -3.09567 D39 -0.95973 -0.00007 0.00000 0.01181 0.01164 -0.94809 D40 1.03428 0.00002 0.00000 0.00677 0.00723 1.04151 D41 -0.90384 -0.00119 0.00000 0.03466 0.03484 -0.86900 D42 0.90718 0.00095 0.00000 -0.03732 -0.03802 0.86916 D43 0.00794 0.00000 0.00000 0.00086 0.00083 0.00877 D44 -1.71499 0.00169 0.00000 -0.04695 -0.04660 -1.76159 D45 1.72632 0.00058 0.00000 0.06794 0.06756 1.79388 D46 -1.74346 -0.00055 0.00000 -0.05984 -0.05949 -1.80295 D47 2.81680 0.00115 0.00000 -0.10766 -0.10692 2.70988 D48 -0.02508 0.00003 0.00000 0.00724 0.00724 -0.01784 D49 1.75196 -0.00192 0.00000 0.04328 0.04296 1.79492 D50 0.02903 -0.00022 0.00000 -0.00453 -0.00447 0.02457 D51 -2.81284 -0.00134 0.00000 0.11036 0.10969 -2.70315 D52 0.40810 -0.00083 0.00000 -0.00343 -0.00403 0.40407 D53 -1.54891 0.00073 0.00000 -0.02667 -0.02674 -1.57565 D54 1.92268 -0.00041 0.00000 0.07255 0.07253 1.99521 D55 -0.39859 0.00071 0.00000 -0.00040 0.00056 -0.39802 D56 1.54438 -0.00061 0.00000 0.02505 0.02535 1.56973 D57 -1.87635 0.00031 0.00000 -0.08473 -0.08455 -1.96090 Item Value Threshold Converged? Maximum Force 0.013141 0.000450 NO RMS Force 0.001929 0.000300 NO Maximum Displacement 0.086862 0.001800 NO RMS Displacement 0.022191 0.001200 NO Predicted change in Energy= 2.825102D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.612355 1.333939 0.497134 2 6 0 1.361685 0.493050 -0.294306 3 1 0 2.016751 0.902183 -1.063117 4 6 0 1.127621 -0.900095 -0.285545 5 1 0 1.612547 -1.511386 -1.045700 6 6 0 0.138489 -1.437629 0.510676 7 1 0 -0.097121 -1.020934 1.485646 8 1 0 -0.148096 -2.477216 0.411548 9 1 0 0.242962 1.027625 1.470401 10 1 0 0.665962 2.407818 0.377435 11 6 0 -1.535785 -0.457727 -0.239827 12 6 0 -1.323622 0.905639 -0.245745 13 1 0 -1.480933 -1.024657 -1.162402 14 1 0 -2.145738 -0.920947 0.526286 15 1 0 -1.741327 1.539778 0.524925 16 1 0 -1.084011 1.423587 -1.166104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376578 0.000000 3 H 2.143158 1.089758 0.000000 4 C 2.422600 1.412698 2.154850 0.000000 5 H 3.387712 2.155293 2.447244 1.089342 0.000000 6 C 2.811818 2.423164 3.388129 1.378874 2.144899 7 H 2.650649 2.754721 3.829234 2.156783 3.093739 8 H 3.887224 3.405899 4.275692 2.144925 2.481181 9 H 1.085140 2.156734 3.095283 2.753557 3.827938 10 H 1.081859 2.145136 2.483296 3.405138 4.275688 11 C 2.892694 3.049963 3.892001 2.700280 3.416376 12 C 2.117384 2.717253 3.438924 3.044807 3.886262 13 H 3.563550 3.337289 3.994541 2.754804 3.133710 14 H 3.562644 3.869725 4.814179 3.372592 4.116365 15 H 2.362828 3.375716 4.129353 3.852363 4.798431 16 H 2.377404 2.758144 3.145980 3.326589 3.987479 6 7 8 9 10 6 C 0.000000 7 H 1.086146 0.000000 8 H 1.082912 1.810260 0.000000 9 H 2.647540 2.076652 3.682120 0.000000 10 H 3.883742 3.683310 4.952516 1.810645 0.000000 11 C 2.080062 2.316077 2.535411 2.880120 3.666067 12 C 2.863713 2.865956 3.641100 2.326848 2.569696 13 H 2.364797 2.987826 2.522638 3.757037 4.331529 14 H 2.341985 2.264331 2.534899 3.223999 4.359873 15 H 3.521202 3.191182 4.322902 2.256906 2.563256 16 H 3.534495 3.739172 4.310590 2.978053 2.532514 11 12 13 14 15 11 C 0.000000 12 C 1.379788 0.000000 13 H 1.084234 2.142674 0.000000 14 H 1.083303 2.146701 1.817798 0.000000 15 H 2.148748 1.081916 3.080781 2.493736 0.000000 16 H 2.145094 1.082932 2.480214 3.080307 1.818005 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.508914 -1.373502 0.504180 2 6 0 -1.322706 -0.589925 -0.282406 3 1 0 -1.953247 -1.046430 -1.045029 4 6 0 -1.188411 0.816368 -0.277963 5 1 0 -1.721868 1.389832 -1.035082 6 6 0 -0.233586 1.424800 0.509064 7 1 0 0.039097 1.028174 1.482739 8 1 0 -0.022605 2.481927 0.405784 9 1 0 -0.154309 -1.039433 1.473810 10 1 0 -0.486868 -2.448743 0.386756 11 6 0 1.500025 0.564908 -0.253719 12 6 0 1.385477 -0.810116 -0.255553 13 1 0 1.397363 1.124381 -1.176765 14 1 0 2.081694 1.072143 0.506491 15 1 0 1.853599 -1.411132 0.512681 16 1 0 1.175829 -1.345916 -1.172999 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4208513 3.8935171 2.4696566 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 144.2526912626 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: "H:\Transition part 1\ButaAndEthaneTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999363 0.000931 -0.004330 -0.035413 Ang= 4.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112887473900 A.U. after 15 cycles NFock= 14 Conv=0.32D-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 -0.004827468 0.002740897 0.001648529 2 6 0.001831350 -0.006179844 -0.003223044 3 1 0.000387907 -0.000090300 0.000268786 4 6 0.003415927 0.005213592 -0.003106091 5 1 0.000379337 -0.000045656 0.000254716 6 6 -0.004301086 -0.001589096 0.001982827 7 1 0.000442433 -0.000094334 0.000554867 8 1 0.000079392 -0.000132322 0.000074146 9 1 0.000574463 0.000041874 0.000670133 10 1 0.000299664 0.000169859 0.000193185 11 6 0.000422380 -0.006273554 0.000392383 12 6 0.003644608 0.005870802 0.000817962 13 1 -0.000229851 -0.000141037 -0.000222319 14 1 -0.000804057 0.000077578 0.000034614 15 1 -0.000950173 0.000219227 0.000014522 16 1 -0.000364824 0.000212313 -0.000355218 ------------------------------------------------------------------- Cartesian Forces: Max 0.006273554 RMS 0.002286651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005884602 RMS 0.000965198 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 --- -0.05742 0.00169 0.00677 0.00721 0.00963 Eigenvalues --- 0.01190 0.01299 0.01691 0.01804 0.02023 Eigenvalues --- 0.02053 0.02429 0.02494 0.02544 0.02850 Eigenvalues --- 0.03130 0.03746 0.03825 0.04063 0.04155 Eigenvalues --- 0.04383 0.04955 0.05571 0.05803 0.08298 Eigenvalues --- 0.10712 0.10935 0.12297 0.22335 0.22432 Eigenvalues --- 0.24383 0.24693 0.26431 0.26919 0.26965 Eigenvalues --- 0.27244 0.27388 0.27732 0.39312 0.58899 Eigenvalues --- 0.59316 0.67197 Eigenvectors required to have negative eigenvalues: R11 R4 D51 D47 D23 1 -0.52777 -0.52542 0.17246 -0.17187 -0.16349 D2 D26 D1 D54 D57 1 0.16167 -0.14670 0.14439 0.12867 -0.12648 RFO step: Lambda0=2.493650087D-04 Lambda=-2.47461839D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00710923 RMS(Int)= 0.00005103 Iteration 2 RMS(Cart)= 0.00004293 RMS(Int)= 0.00003300 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003300 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60136 0.00528 0.00000 0.00408 0.00409 2.60545 R2 2.05062 0.00027 0.00000 0.00015 0.00014 2.05076 R3 2.04442 0.00016 0.00000 -0.00031 -0.00031 2.04411 R4 4.00128 -0.00139 0.00000 0.01763 0.01760 4.01888 R5 2.05934 0.00001 0.00000 0.00016 0.00016 2.05950 R6 2.66961 -0.00284 0.00000 -0.00283 -0.00280 2.66682 R7 2.05856 0.00002 0.00000 0.00057 0.00057 2.05912 R8 2.60569 0.00496 0.00000 0.00202 0.00204 2.60774 R9 2.05252 0.00024 0.00000 -0.00065 -0.00064 2.05188 R10 2.04641 0.00010 0.00000 -0.00147 -0.00147 2.04494 R11 3.93075 -0.00091 0.00000 0.05491 0.05491 3.98566 R12 4.27897 0.00024 0.00000 0.01918 0.01919 4.29815 R13 4.26493 0.00010 0.00000 0.02884 0.02884 4.29378 R14 2.60742 0.00588 0.00000 0.00284 0.00281 2.61023 R15 2.04891 0.00025 0.00000 -0.00114 -0.00114 2.04777 R16 2.04715 0.00037 0.00000 -0.00026 -0.00029 2.04685 R17 2.04453 0.00044 0.00000 0.00098 0.00098 2.04551 R18 2.04645 0.00032 0.00000 0.00019 0.00019 2.04663 A1 2.12766 -0.00016 0.00000 -0.00032 -0.00033 2.12733 A2 2.11270 0.00011 0.00000 -0.00021 -0.00019 2.11251 A3 1.74409 -0.00013 0.00000 -0.00415 -0.00415 1.73994 A4 1.97828 -0.00008 0.00000 0.00074 0.00073 1.97901 A5 1.51710 0.00036 0.00000 -0.00041 -0.00041 1.51669 A6 1.77958 0.00013 0.00000 0.00437 0.00437 1.78395 A7 2.09842 -0.00004 0.00000 -0.00166 -0.00168 2.09674 A8 2.10441 0.00030 0.00000 0.00390 0.00389 2.10829 A9 2.06486 -0.00021 0.00000 -0.00032 -0.00034 2.06452 A10 2.06611 -0.00024 0.00000 -0.00096 -0.00099 2.06512 A11 2.10235 0.00034 0.00000 0.00517 0.00515 2.10750 A12 2.09846 -0.00005 0.00000 -0.00175 -0.00179 2.09668 A13 2.12279 -0.00014 0.00000 0.00226 0.00206 2.12485 A14 2.10740 0.00014 0.00000 0.00319 0.00316 2.11056 A15 1.75728 -0.00019 0.00000 -0.01139 -0.01138 1.74590 A16 1.97475 -0.00006 0.00000 0.00313 0.00311 1.97786 A17 1.53933 0.00023 0.00000 -0.01300 -0.01298 1.52635 A18 1.77849 0.00010 0.00000 0.00415 0.00416 1.78265 A19 1.40289 -0.00020 0.00000 0.01465 0.01469 1.41758 A20 1.42983 -0.00032 0.00000 0.00012 0.00011 1.42994 A21 1.92119 -0.00021 0.00000 -0.00231 -0.00231 1.91888 A22 1.59076 0.00005 0.00000 -0.01697 -0.01693 1.57383 A23 1.56740 0.00029 0.00000 -0.00167 -0.00168 1.56572 A24 2.10045 0.00000 0.00000 0.00507 0.00495 2.10540 A25 2.10845 -0.00003 0.00000 0.00076 0.00075 2.10920 A26 1.98959 -0.00002 0.00000 0.00322 0.00311 1.99270 A27 1.91660 -0.00014 0.00000 0.00055 0.00054 1.91714 A28 1.55532 0.00032 0.00000 0.00538 0.00539 1.56071 A29 1.56992 0.00012 0.00000 -0.00481 -0.00481 1.56511 A30 2.11382 -0.00006 0.00000 -0.00221 -0.00221 2.11161 A31 2.10628 -0.00005 0.00000 0.00137 0.00136 2.10764 A32 1.99377 0.00000 0.00000 0.00042 0.00043 1.99420 A33 1.37872 -0.00030 0.00000 0.00371 0.00371 1.38243 A34 1.39586 -0.00034 0.00000 -0.00565 -0.00566 1.39021 D1 -2.74753 0.00041 0.00000 0.00101 0.00101 -2.74652 D2 0.58547 0.00010 0.00000 -0.01066 -0.01068 0.57479 D3 -0.00940 -0.00002 0.00000 0.00180 0.00180 -0.00760 D4 -2.95958 -0.00033 0.00000 -0.00987 -0.00989 -2.96947 D5 1.92003 0.00010 0.00000 0.00419 0.00418 1.92422 D6 -1.03015 -0.00021 0.00000 -0.00748 -0.00751 -1.03766 D7 -2.13664 -0.00015 0.00000 0.00634 0.00634 -2.13030 D8 1.38003 0.00021 0.00000 0.00578 0.00578 1.38581 D9 -0.39507 -0.00009 0.00000 0.00117 0.00117 -0.39390 D10 0.90026 -0.00020 0.00000 0.00391 0.00389 0.90415 D11 3.04593 -0.00015 0.00000 0.00388 0.00388 3.04982 D12 -1.24341 -0.00016 0.00000 0.00435 0.00434 -1.23907 D13 -1.22670 -0.00008 0.00000 0.00450 0.00448 -1.22222 D14 0.91898 -0.00004 0.00000 0.00447 0.00447 0.92345 D15 2.91282 -0.00005 0.00000 0.00494 0.00493 2.91774 D16 3.08039 -0.00008 0.00000 0.00369 0.00367 3.08406 D17 -1.05712 -0.00003 0.00000 0.00366 0.00366 -1.05346 D18 0.93672 -0.00004 0.00000 0.00413 0.00412 0.94084 D19 2.95627 0.00029 0.00000 0.01003 0.01006 2.96633 D20 0.00700 -0.00003 0.00000 -0.00420 -0.00420 0.00281 D21 0.00248 -0.00004 0.00000 -0.00127 -0.00126 0.00122 D22 -2.94679 -0.00035 0.00000 -0.01550 -0.01552 -2.96231 D23 -0.60759 0.00001 0.00000 0.02431 0.02435 -0.58324 D24 2.97708 0.00018 0.00000 0.00050 0.00052 2.97761 D25 1.04189 0.00013 0.00000 0.00206 0.00209 1.04398 D26 2.72989 -0.00029 0.00000 0.00971 0.00973 2.73963 D27 0.03138 -0.00012 0.00000 -0.01410 -0.01410 0.01729 D28 -1.90381 -0.00017 0.00000 -0.01254 -0.01252 -1.91634 D29 2.17189 -0.00003 0.00000 -0.02545 -0.02541 2.14647 D30 -1.38201 -0.00015 0.00000 -0.00326 -0.00321 -1.38521 D31 0.40129 0.00006 0.00000 -0.00415 -0.00410 0.39719 D32 -0.91662 0.00019 0.00000 0.00445 0.00441 -0.91221 D33 1.23095 0.00016 0.00000 0.00179 0.00177 1.23272 D34 -3.06263 0.00015 0.00000 0.00488 0.00485 -3.05778 D35 1.21038 0.00008 0.00000 0.00321 0.00324 1.21362 D36 -2.92524 0.00004 0.00000 0.00055 0.00060 -2.92464 D37 -0.93563 0.00003 0.00000 0.00364 0.00368 -0.93195 D38 -3.09567 0.00007 0.00000 0.00384 0.00383 -3.09183 D39 -0.94809 0.00004 0.00000 0.00118 0.00119 -0.94691 D40 1.04151 0.00003 0.00000 0.00427 0.00427 1.04578 D41 -0.86900 0.00025 0.00000 -0.00376 -0.00366 -0.87266 D42 0.86916 -0.00032 0.00000 0.00248 0.00248 0.87164 D43 0.00877 -0.00002 0.00000 -0.00441 -0.00440 0.00437 D44 -1.76159 -0.00032 0.00000 -0.01052 -0.01051 -1.77210 D45 1.79388 0.00001 0.00000 -0.00943 -0.00944 1.78444 D46 -1.80295 0.00006 0.00000 0.01611 0.01614 -1.78681 D47 2.70988 -0.00023 0.00000 0.01000 0.01003 2.71991 D48 -0.01784 0.00009 0.00000 0.01108 0.01110 -0.00674 D49 1.79492 0.00018 0.00000 -0.00774 -0.00774 1.78718 D50 0.02457 -0.00011 0.00000 -0.01385 -0.01386 0.01071 D51 -2.70315 0.00021 0.00000 -0.01276 -0.01278 -2.71593 D52 0.40407 0.00004 0.00000 -0.00368 -0.00371 0.40036 D53 -1.57565 0.00012 0.00000 -0.00004 -0.00006 -1.57572 D54 1.99521 0.00023 0.00000 -0.02299 -0.02300 1.97221 D55 -0.39802 -0.00007 0.00000 0.00097 0.00096 -0.39707 D56 1.56973 -0.00003 0.00000 0.00459 0.00456 1.57429 D57 -1.96090 -0.00034 0.00000 0.00383 0.00382 -1.95708 Item Value Threshold Converged? Maximum Force 0.005885 0.000450 NO RMS Force 0.000965 0.000300 NO Maximum Displacement 0.026962 0.001800 NO RMS Displacement 0.007112 0.001200 NO Predicted change in Energy= 7.735371D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.614351 1.335500 0.499290 2 6 0 1.358737 0.491638 -0.297401 3 1 0 2.016573 0.901396 -1.063628 4 6 0 1.127949 -0.900555 -0.288805 5 1 0 1.617404 -1.510408 -1.047642 6 6 0 0.149354 -1.448592 0.515110 7 1 0 -0.095651 -1.026678 1.485130 8 1 0 -0.133828 -2.488326 0.416251 9 1 0 0.243356 1.027110 1.471377 10 1 0 0.674892 2.409295 0.383675 11 6 0 -1.548594 -0.452576 -0.242069 12 6 0 -1.330585 0.911370 -0.249160 13 1 0 -1.481187 -1.027235 -1.158301 14 1 0 -2.155534 -0.914021 0.527283 15 1 0 -1.752692 1.547189 0.518452 16 1 0 -1.082806 1.427919 -1.168258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378742 0.000000 3 H 2.144151 1.089841 0.000000 4 C 2.425864 1.411218 2.153376 0.000000 5 H 3.390914 2.153591 2.444666 1.089642 0.000000 6 C 2.822700 2.426370 3.391366 1.379954 2.145037 7 H 2.656288 2.756437 3.830813 2.158692 3.095720 8 H 3.897218 3.408406 4.278374 2.147138 2.483167 9 H 1.085216 2.158560 3.096183 2.756200 3.830464 10 H 1.081697 2.146839 2.483657 3.407725 4.277974 11 C 2.902612 3.057315 3.901104 2.714176 3.433875 12 C 2.126697 2.722307 3.444840 3.054347 3.897848 13 H 3.566708 3.333661 3.995361 2.753119 3.137988 14 H 3.568387 3.873768 4.820084 3.383407 4.131722 15 H 2.376568 3.385380 4.138525 3.865386 4.812390 16 H 2.381093 2.756111 3.145524 3.329064 3.992423 6 7 8 9 10 6 C 0.000000 7 H 1.085808 0.000000 8 H 1.082133 1.811181 0.000000 9 H 2.655632 2.081624 3.689695 0.000000 10 H 3.895735 3.689559 4.964048 1.811009 0.000000 11 C 2.109122 2.328916 2.565000 2.887291 3.677736 12 C 2.888554 2.879036 3.665096 2.334723 2.581898 13 H 2.374134 2.984533 2.535622 3.756273 4.340058 14 H 2.366098 2.274484 2.564773 3.227069 4.367649 15 H 3.548591 3.210147 4.349316 2.272170 2.579643 16 H 3.553345 3.746997 4.329919 2.981111 2.541869 11 12 13 14 15 11 C 0.000000 12 C 1.381276 0.000000 13 H 1.083632 2.146487 0.000000 14 H 1.083148 2.148361 1.818998 0.000000 15 H 2.149211 1.082436 3.084295 2.493976 0.000000 16 H 2.147334 1.083032 2.487285 3.083875 1.818781 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.446958 -1.397173 0.508487 2 6 0 -1.290939 -0.650947 -0.286355 3 1 0 -1.900261 -1.139116 -1.046731 4 6 0 -1.226683 0.758806 -0.284356 5 1 0 -1.789576 1.303039 -1.042170 6 6 0 -0.315021 1.422441 0.511090 7 1 0 -0.015829 1.036795 1.481007 8 1 0 -0.157637 2.487955 0.406576 9 1 0 -0.109183 -1.042731 1.476977 10 1 0 -0.380549 -2.471077 0.397189 11 6 0 1.484320 0.631253 -0.253623 12 6 0 1.429415 -0.748932 -0.254303 13 1 0 1.343703 1.189843 -1.171480 14 1 0 2.037000 1.164728 0.510025 15 1 0 1.928566 -1.326887 0.512824 16 1 0 1.238973 -1.295236 -1.169859 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3964513 3.8620987 2.4530877 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 144.0229404872 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: "H:\Transition part 1\ButaAndEthaneTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999719 0.000948 0.001291 -0.023669 Ang= 2.72 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112859368021 A.U. after 14 cycles NFock= 13 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 0.000694805 -0.000125430 0.000049680 2 6 0.000000718 0.000936067 0.000219042 3 1 -0.000041828 0.000011208 -0.000041745 4 6 -0.000520636 -0.001030982 0.000454276 5 1 -0.000050513 -0.000002970 -0.000045201 6 6 0.001368517 -0.000195925 0.000147855 7 1 0.000000075 0.000016386 -0.000067686 8 1 -0.000081926 0.000083922 -0.000081184 9 1 -0.000021986 -0.000030528 0.000012575 10 1 -0.000050403 -0.000003598 -0.000027661 11 6 -0.000929623 0.001047364 -0.000456326 12 6 -0.000661692 -0.000705154 -0.000276885 13 1 0.000042119 0.000021422 0.000067130 14 1 0.000142253 -0.000027835 -0.000005978 15 1 0.000069163 0.000019257 0.000031826 16 1 0.000040957 -0.000013205 0.000020280 ------------------------------------------------------------------- Cartesian Forces: Max 0.001368517 RMS 0.000412166 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000762710 RMS 0.000154400 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.07039 0.00190 0.00693 0.00720 0.00947 Eigenvalues --- 0.01186 0.01302 0.01699 0.01808 0.02019 Eigenvalues --- 0.02089 0.02467 0.02484 0.02577 0.02840 Eigenvalues --- 0.03124 0.03746 0.03830 0.04064 0.04211 Eigenvalues --- 0.04384 0.04945 0.05573 0.05803 0.08324 Eigenvalues --- 0.10723 0.10936 0.12298 0.22336 0.22433 Eigenvalues --- 0.24387 0.24692 0.26433 0.26920 0.26965 Eigenvalues --- 0.27247 0.27388 0.27732 0.39463 0.58895 Eigenvalues --- 0.59315 0.67261 Eigenvectors required to have negative eigenvalues: R11 R4 D51 D23 D47 1 -0.56248 -0.50130 0.16835 -0.16687 -0.16268 D2 D26 D54 R6 A19 1 0.14888 -0.14289 0.13861 -0.13285 -0.12955 RFO step: Lambda0=1.916682489D-05 Lambda=-1.09323307D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00213484 RMS(Int)= 0.00000602 Iteration 2 RMS(Cart)= 0.00000459 RMS(Int)= 0.00000417 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000417 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60545 -0.00035 0.00000 0.00135 0.00135 2.60680 R2 2.05076 0.00002 0.00000 0.00039 0.00040 2.05116 R3 2.04411 0.00000 0.00000 0.00020 0.00020 2.04432 R4 4.01888 0.00047 0.00000 -0.01537 -0.01537 4.00350 R5 2.05950 0.00001 0.00000 -0.00023 -0.00023 2.05927 R6 2.66682 0.00071 0.00000 -0.00020 -0.00019 2.66662 R7 2.05912 0.00001 0.00000 -0.00007 -0.00007 2.05906 R8 2.60774 -0.00069 0.00000 0.00029 0.00029 2.60802 R9 2.05188 -0.00005 0.00000 -0.00017 -0.00017 2.05171 R10 2.04494 -0.00005 0.00000 -0.00016 -0.00016 2.04478 R11 3.98566 0.00076 0.00000 0.00051 0.00051 3.98617 R12 4.29815 0.00020 0.00000 0.00277 0.00277 4.30093 R13 4.29378 0.00010 0.00000 0.00226 0.00226 4.29604 R14 2.61023 -0.00062 0.00000 0.00094 0.00093 2.61117 R15 2.04777 -0.00007 0.00000 -0.00026 -0.00026 2.04751 R16 2.04685 -0.00009 0.00000 -0.00032 -0.00032 2.04653 R17 2.04551 0.00000 0.00000 0.00031 0.00030 2.04581 R18 2.04663 -0.00001 0.00000 0.00024 0.00024 2.04688 A1 2.12733 0.00001 0.00000 -0.00157 -0.00159 2.12574 A2 2.11251 0.00000 0.00000 -0.00084 -0.00084 2.11166 A3 1.73994 0.00007 0.00000 0.00299 0.00300 1.74293 A4 1.97901 0.00001 0.00000 0.00003 0.00003 1.97904 A5 1.51669 -0.00006 0.00000 0.00639 0.00640 1.52309 A6 1.78395 -0.00005 0.00000 -0.00310 -0.00311 1.78084 A7 2.09674 0.00002 0.00000 0.00015 0.00015 2.09689 A8 2.10829 -0.00007 0.00000 -0.00137 -0.00138 2.10692 A9 2.06452 0.00004 0.00000 0.00079 0.00079 2.06531 A10 2.06512 0.00003 0.00000 0.00054 0.00054 2.06566 A11 2.10750 -0.00005 0.00000 -0.00111 -0.00111 2.10639 A12 2.09668 0.00001 0.00000 0.00023 0.00023 2.09691 A13 2.12485 0.00006 0.00000 -0.00044 -0.00044 2.12441 A14 2.11056 -0.00003 0.00000 -0.00002 -0.00002 2.11054 A15 1.74590 0.00007 0.00000 -0.00017 -0.00016 1.74574 A16 1.97786 0.00002 0.00000 0.00039 0.00039 1.97825 A17 1.52635 -0.00013 0.00000 0.00221 0.00221 1.52855 A18 1.78265 -0.00005 0.00000 -0.00177 -0.00177 1.78088 A19 1.41758 0.00013 0.00000 -0.00187 -0.00187 1.41571 A20 1.42994 0.00006 0.00000 -0.00665 -0.00664 1.42329 A21 1.91888 0.00000 0.00000 -0.00053 -0.00054 1.91834 A22 1.57383 0.00002 0.00000 0.00181 0.00181 1.57563 A23 1.56572 -0.00012 0.00000 -0.00084 -0.00084 1.56488 A24 2.10540 0.00000 0.00000 -0.00046 -0.00047 2.10493 A25 2.10920 0.00003 0.00000 0.00031 0.00031 2.10951 A26 1.99270 0.00000 0.00000 0.00000 0.00000 1.99270 A27 1.91714 0.00003 0.00000 0.00034 0.00034 1.91748 A28 1.56071 -0.00011 0.00000 0.00152 0.00152 1.56223 A29 1.56511 0.00003 0.00000 0.00498 0.00498 1.57009 A30 2.11161 0.00002 0.00000 -0.00087 -0.00087 2.11075 A31 2.10764 -0.00001 0.00000 -0.00128 -0.00130 2.10635 A32 1.99420 0.00001 0.00000 -0.00049 -0.00051 1.99370 A33 1.38243 0.00013 0.00000 0.00107 0.00106 1.38350 A34 1.39021 0.00011 0.00000 -0.00186 -0.00186 1.38835 D1 -2.74652 -0.00006 0.00000 0.00522 0.00522 -2.74130 D2 0.57479 -0.00002 0.00000 0.00797 0.00796 0.58275 D3 -0.00760 -0.00001 0.00000 -0.00192 -0.00192 -0.00952 D4 -2.96947 0.00002 0.00000 0.00083 0.00083 -2.96864 D5 1.92422 -0.00003 0.00000 -0.00398 -0.00398 1.92023 D6 -1.03766 0.00001 0.00000 -0.00124 -0.00124 -1.03890 D7 -2.13030 -0.00002 0.00000 -0.00818 -0.00818 -2.13848 D8 1.38581 -0.00006 0.00000 -0.00139 -0.00139 1.38443 D9 -0.39390 0.00002 0.00000 -0.00075 -0.00076 -0.39466 D10 0.90415 0.00000 0.00000 0.00146 0.00146 0.90561 D11 3.04982 -0.00001 0.00000 0.00123 0.00124 3.05106 D12 -1.23907 0.00000 0.00000 0.00066 0.00066 -1.23841 D13 -1.22222 0.00000 0.00000 0.00185 0.00185 -1.22038 D14 0.92345 -0.00002 0.00000 0.00163 0.00162 0.92507 D15 2.91774 -0.00001 0.00000 0.00105 0.00105 2.91879 D16 3.08406 0.00001 0.00000 0.00057 0.00057 3.08463 D17 -1.05346 -0.00001 0.00000 0.00035 0.00035 -1.05311 D18 0.94084 0.00000 0.00000 -0.00023 -0.00022 0.94061 D19 2.96633 -0.00006 0.00000 -0.00310 -0.00310 2.96323 D20 0.00281 0.00000 0.00000 -0.00096 -0.00096 0.00184 D21 0.00122 -0.00002 0.00000 -0.00035 -0.00035 0.00087 D22 -2.96231 0.00003 0.00000 0.00180 0.00179 -2.96052 D23 -0.58324 0.00003 0.00000 -0.00429 -0.00429 -0.58753 D24 2.97761 -0.00010 0.00000 -0.00417 -0.00417 2.97344 D25 1.04398 -0.00007 0.00000 -0.00185 -0.00185 1.04213 D26 2.73963 0.00009 0.00000 -0.00214 -0.00214 2.73749 D27 0.01729 -0.00004 0.00000 -0.00201 -0.00201 0.01527 D28 -1.91634 -0.00001 0.00000 0.00030 0.00030 -1.91604 D29 2.14647 -0.00005 0.00000 0.00086 0.00086 2.14733 D30 -1.38521 0.00006 0.00000 0.00067 0.00067 -1.38454 D31 0.39719 -0.00005 0.00000 -0.00028 -0.00028 0.39690 D32 -0.91221 -0.00004 0.00000 0.00013 0.00013 -0.91208 D33 1.23272 -0.00003 0.00000 0.00028 0.00028 1.23300 D34 -3.05778 -0.00003 0.00000 0.00028 0.00028 -3.05750 D35 1.21362 0.00000 0.00000 0.00007 0.00007 1.21369 D36 -2.92464 0.00001 0.00000 0.00022 0.00022 -2.92442 D37 -0.93195 0.00001 0.00000 0.00021 0.00022 -0.93174 D38 -3.09183 -0.00001 0.00000 0.00086 0.00086 -3.09097 D39 -0.94691 0.00000 0.00000 0.00101 0.00101 -0.94589 D40 1.04578 0.00000 0.00000 0.00101 0.00101 1.04679 D41 -0.87266 -0.00010 0.00000 0.00059 0.00059 -0.87206 D42 0.87164 0.00006 0.00000 -0.00176 -0.00177 0.86988 D43 0.00437 -0.00002 0.00000 -0.00075 -0.00075 0.00362 D44 -1.77210 0.00008 0.00000 -0.00248 -0.00248 -1.77458 D45 1.78444 0.00003 0.00000 0.00514 0.00514 1.78958 D46 -1.78681 -0.00004 0.00000 -0.00243 -0.00243 -1.78925 D47 2.71991 0.00006 0.00000 -0.00416 -0.00416 2.71574 D48 -0.00674 0.00001 0.00000 0.00346 0.00345 -0.00328 D49 1.78718 -0.00015 0.00000 -0.00203 -0.00203 1.78515 D50 0.01071 -0.00005 0.00000 -0.00376 -0.00375 0.00696 D51 -2.71593 -0.00010 0.00000 0.00386 0.00386 -2.71207 D52 0.40036 -0.00005 0.00000 -0.00042 -0.00042 0.39994 D53 -1.57572 0.00002 0.00000 0.00068 0.00068 -1.57503 D54 1.97221 -0.00008 0.00000 0.00118 0.00118 1.97339 D55 -0.39707 0.00002 0.00000 -0.00066 -0.00065 -0.39772 D56 1.57429 -0.00001 0.00000 0.00052 0.00052 1.57481 D57 -1.95708 0.00004 0.00000 -0.00681 -0.00681 -1.96389 Item Value Threshold Converged? Maximum Force 0.000763 0.000450 NO RMS Force 0.000154 0.000300 YES Maximum Displacement 0.012004 0.001800 NO RMS Displacement 0.002134 0.001200 NO Predicted change in Energy= 4.119732D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.610066 1.333417 0.498480 2 6 0 1.358369 0.490910 -0.297213 3 1 0 2.014961 0.901964 -1.063636 4 6 0 1.129219 -0.901446 -0.288066 5 1 0 1.618283 -1.511357 -1.047056 6 6 0 0.149980 -1.448834 0.515769 7 1 0 -0.092988 -1.027776 1.486571 8 1 0 -0.135400 -2.487736 0.415399 9 1 0 0.244511 1.024920 1.472825 10 1 0 0.668540 2.407343 0.382004 11 6 0 -1.547127 -0.451273 -0.242010 12 6 0 -1.327150 0.912857 -0.248935 13 1 0 -1.481704 -1.025213 -1.158674 14 1 0 -2.153794 -0.912321 0.527557 15 1 0 -1.750916 1.548841 0.517852 16 1 0 -1.083110 1.428730 -1.169564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379457 0.000000 3 H 2.144782 1.089717 0.000000 4 C 2.425446 1.411116 2.153680 0.000000 5 H 3.390859 2.153809 2.445762 1.089606 0.000000 6 C 2.820088 2.425644 3.391007 1.380107 2.145285 7 H 2.654401 2.755854 3.830262 2.158491 3.095411 8 H 3.894077 3.407564 4.278045 2.147194 2.483444 9 H 1.085426 2.158444 3.095682 2.755781 3.830112 10 H 1.081805 2.147072 2.483725 3.407243 4.277901 11 C 2.896019 3.054941 3.898050 2.714334 3.433905 12 C 2.118562 2.718893 3.439994 3.054010 3.897357 13 H 3.561572 3.332681 3.993709 2.755031 3.139859 14 H 3.561335 3.870993 4.816850 3.382829 4.131200 15 H 2.370869 3.383963 4.135382 3.866341 4.813030 16 H 2.378718 2.757050 3.144320 3.331841 3.994578 6 7 8 9 10 6 C 0.000000 7 H 1.085716 0.000000 8 H 1.082051 1.811268 0.000000 9 H 2.654120 2.080302 3.687986 0.000000 10 H 3.893186 3.687823 4.960770 1.811293 0.000000 11 C 2.109391 2.331281 2.563658 2.886135 3.670185 12 C 2.888645 2.881180 3.664102 2.333909 2.571837 13 H 2.376049 2.987618 2.535590 3.756015 4.333553 14 H 2.365451 2.275952 2.562894 3.224640 4.359693 15 H 3.549572 3.213425 4.349063 2.273366 2.570846 16 H 3.555451 3.750976 4.330008 2.984603 2.536400 11 12 13 14 15 11 C 0.000000 12 C 1.381771 0.000000 13 H 1.083495 2.146539 0.000000 14 H 1.082978 2.148850 1.818742 0.000000 15 H 2.149274 1.082597 3.083662 2.493938 0.000000 16 H 2.147110 1.083161 2.486128 3.083359 1.818726 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.412378 -1.403528 0.508734 2 6 0 -1.276074 -0.678279 -0.285587 3 1 0 -1.873362 -1.181257 -1.045683 4 6 0 -1.243973 0.732471 -0.284203 5 1 0 -1.818211 1.263881 -1.042553 6 6 0 -0.346068 1.415780 0.510498 7 1 0 -0.040631 1.038069 1.481488 8 1 0 -0.209500 2.483838 0.403560 9 1 0 -0.087634 -1.041700 1.479183 10 1 0 -0.320704 -2.475681 0.397444 11 6 0 1.469267 0.661419 -0.254373 12 6 0 1.442311 -0.720088 -0.253724 13 1 0 1.318561 1.215637 -1.173117 14 1 0 2.010144 1.206930 0.508983 15 1 0 1.955592 -1.286407 0.512984 16 1 0 1.267233 -1.269960 -1.170362 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4000611 3.8672340 2.4562713 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 144.0548913924 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: "H:\Transition part 1\ButaAndEthaneTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999942 0.000395 -0.000174 -0.010780 Ang= 1.24 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112861443703 A.U. after 13 cycles NFock= 12 Conv=0.80D-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 -0.000392701 0.000093756 -0.000009197 2 6 0.000085511 -0.000280869 -0.000169444 3 1 0.000023683 -0.000003950 0.000019755 4 6 0.000033307 0.000183240 -0.000059272 5 1 0.000017647 -0.000006629 0.000017243 6 6 -0.000036307 -0.000036713 0.000038571 7 1 0.000010206 -0.000010066 -0.000002282 8 1 -0.000000745 0.000009963 -0.000009816 9 1 0.000033241 0.000007171 0.000041792 10 1 0.000055142 0.000023348 0.000037301 11 6 -0.000056806 -0.000205817 0.000016629 12 6 0.000346373 0.000194157 0.000116632 13 1 0.000005012 -0.000004946 0.000007346 14 1 -0.000014976 0.000010666 -0.000006481 15 1 -0.000092557 0.000020454 -0.000006479 16 1 -0.000016030 0.000006232 -0.000032296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000392701 RMS 0.000107843 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000244510 RMS 0.000039834 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 --- -0.07559 0.00176 0.00580 0.00689 0.00864 Eigenvalues --- 0.01159 0.01251 0.01700 0.01791 0.02017 Eigenvalues --- 0.02193 0.02446 0.02506 0.02593 0.02820 Eigenvalues --- 0.03120 0.03742 0.03830 0.04060 0.04240 Eigenvalues --- 0.04383 0.04943 0.05570 0.05803 0.08340 Eigenvalues --- 0.10723 0.10935 0.12297 0.22335 0.22432 Eigenvalues --- 0.24386 0.24687 0.26433 0.26919 0.26965 Eigenvalues --- 0.27246 0.27386 0.27730 0.39409 0.58861 Eigenvalues --- 0.59304 0.67128 Eigenvectors required to have negative eigenvalues: R4 R11 D51 D47 D23 1 0.53648 0.52630 -0.16601 0.16447 0.16028 D2 D26 R6 D1 D54 1 -0.15888 0.13735 0.13698 -0.13612 -0.12647 RFO step: Lambda0=6.148000113D-07 Lambda=-3.21460244D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00199606 RMS(Int)= 0.00000419 Iteration 2 RMS(Cart)= 0.00000347 RMS(Int)= 0.00000211 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000211 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60680 0.00024 0.00000 0.00063 0.00063 2.60743 R2 2.05116 0.00002 0.00000 0.00023 0.00023 2.05139 R3 2.04432 0.00002 0.00000 0.00022 0.00022 2.04453 R4 4.00350 -0.00016 0.00000 -0.00741 -0.00741 3.99609 R5 2.05927 0.00000 0.00000 -0.00010 -0.00010 2.05917 R6 2.66662 -0.00013 0.00000 0.00001 0.00001 2.66663 R7 2.05906 0.00000 0.00000 0.00012 0.00012 2.05917 R8 2.60802 0.00007 0.00000 -0.00059 -0.00059 2.60744 R9 2.05171 -0.00001 0.00000 -0.00029 -0.00029 2.05141 R10 2.04478 -0.00001 0.00000 -0.00027 -0.00027 2.04451 R11 3.98617 -0.00003 0.00000 0.01024 0.01024 3.99641 R12 4.30093 0.00001 0.00000 -0.00117 -0.00117 4.29976 R13 4.29604 -0.00002 0.00000 0.00342 0.00342 4.29946 R14 2.61117 0.00020 0.00000 0.00000 0.00000 2.61117 R15 2.04751 0.00000 0.00000 -0.00033 -0.00033 2.04718 R16 2.04653 0.00000 0.00000 -0.00035 -0.00035 2.04618 R17 2.04581 0.00004 0.00000 0.00038 0.00038 2.04619 R18 2.04688 0.00003 0.00000 0.00031 0.00031 2.04719 A1 2.12574 -0.00001 0.00000 -0.00052 -0.00053 2.12521 A2 2.11166 0.00000 0.00000 -0.00056 -0.00057 2.11110 A3 1.74293 -0.00001 0.00000 0.00122 0.00122 1.74415 A4 1.97904 -0.00001 0.00000 -0.00045 -0.00045 1.97859 A5 1.52309 0.00003 0.00000 0.00218 0.00218 1.52527 A6 1.78084 0.00003 0.00000 0.00058 0.00058 1.78143 A7 2.09689 0.00000 0.00000 -0.00003 -0.00003 2.09685 A8 2.10692 0.00000 0.00000 -0.00008 -0.00008 2.10684 A9 2.06531 0.00000 0.00000 0.00016 0.00016 2.06547 A10 2.06566 -0.00001 0.00000 -0.00020 -0.00020 2.06546 A11 2.10639 0.00002 0.00000 0.00047 0.00047 2.10686 A12 2.09691 -0.00001 0.00000 -0.00007 -0.00007 2.09684 A13 2.12441 0.00000 0.00000 0.00080 0.00079 2.12520 A14 2.11054 0.00000 0.00000 0.00060 0.00060 2.11114 A15 1.74574 -0.00001 0.00000 -0.00170 -0.00170 1.74404 A16 1.97825 0.00000 0.00000 0.00044 0.00044 1.97869 A17 1.52855 0.00000 0.00000 -0.00334 -0.00334 1.52521 A18 1.78088 0.00000 0.00000 0.00040 0.00040 1.78128 A19 1.41571 0.00000 0.00000 0.00435 0.00435 1.42006 A20 1.42329 -0.00003 0.00000 -0.00322 -0.00322 1.42007 A21 1.91834 -0.00001 0.00000 -0.00048 -0.00048 1.91786 A22 1.57563 -0.00001 0.00000 -0.00374 -0.00373 1.57190 A23 1.56488 0.00002 0.00000 -0.00088 -0.00088 1.56400 A24 2.10493 0.00001 0.00000 0.00083 0.00082 2.10575 A25 2.10951 0.00000 0.00000 0.00066 0.00066 2.11017 A26 1.99270 0.00000 0.00000 0.00059 0.00059 1.99329 A27 1.91748 0.00000 0.00000 0.00048 0.00048 1.91796 A28 1.56223 0.00003 0.00000 0.00180 0.00180 1.56403 A29 1.57009 0.00000 0.00000 0.00204 0.00204 1.57213 A30 2.11075 -0.00001 0.00000 -0.00064 -0.00064 2.11011 A31 2.10635 -0.00001 0.00000 -0.00063 -0.00064 2.10571 A32 1.99370 0.00000 0.00000 -0.00045 -0.00046 1.99324 A33 1.38350 -0.00002 0.00000 0.00198 0.00198 1.38548 A34 1.38835 -0.00004 0.00000 -0.00284 -0.00284 1.38551 D1 -2.74130 0.00003 0.00000 0.00194 0.00194 -2.73936 D2 0.58275 0.00001 0.00000 0.00161 0.00160 0.58436 D3 -0.00952 -0.00002 0.00000 -0.00267 -0.00267 -0.01219 D4 -2.96864 -0.00004 0.00000 -0.00301 -0.00301 -2.97165 D5 1.92023 0.00001 0.00000 -0.00132 -0.00132 1.91891 D6 -1.03890 -0.00002 0.00000 -0.00166 -0.00166 -1.04056 D7 -2.13848 -0.00001 0.00000 -0.00376 -0.00375 -2.14224 D8 1.38443 0.00003 0.00000 0.00056 0.00056 1.38499 D9 -0.39466 -0.00001 0.00000 -0.00100 -0.00100 -0.39565 D10 0.90561 -0.00001 0.00000 0.00307 0.00307 0.90868 D11 3.05106 -0.00001 0.00000 0.00325 0.00325 3.05431 D12 -1.23841 -0.00001 0.00000 0.00277 0.00277 -1.23564 D13 -1.22038 0.00000 0.00000 0.00315 0.00315 -1.21722 D14 0.92507 0.00000 0.00000 0.00334 0.00334 0.92841 D15 2.91879 0.00000 0.00000 0.00286 0.00286 2.92165 D16 3.08463 0.00000 0.00000 0.00313 0.00313 3.08776 D17 -1.05311 0.00000 0.00000 0.00331 0.00331 -1.04980 D18 0.94061 0.00000 0.00000 0.00283 0.00283 0.94344 D19 2.96323 0.00001 0.00000 -0.00065 -0.00065 2.96258 D20 0.00184 -0.00001 0.00000 -0.00194 -0.00194 -0.00009 D21 0.00087 -0.00001 0.00000 -0.00096 -0.00096 -0.00010 D22 -2.96052 -0.00003 0.00000 -0.00225 -0.00225 -2.96277 D23 -0.58753 0.00000 0.00000 0.00341 0.00341 -0.58412 D24 2.97344 0.00000 0.00000 -0.00195 -0.00195 2.97149 D25 1.04213 0.00000 0.00000 -0.00148 -0.00148 1.04064 D26 2.73749 -0.00001 0.00000 0.00211 0.00211 2.73960 D27 0.01527 -0.00002 0.00000 -0.00325 -0.00325 0.01203 D28 -1.91604 -0.00002 0.00000 -0.00278 -0.00278 -1.91882 D29 2.14733 -0.00001 0.00000 -0.00524 -0.00524 2.14210 D30 -1.38454 -0.00001 0.00000 -0.00023 -0.00023 -1.38477 D31 0.39690 0.00000 0.00000 -0.00122 -0.00122 0.39569 D32 -0.91208 0.00000 0.00000 0.00325 0.00325 -0.90883 D33 1.23300 0.00000 0.00000 0.00242 0.00241 1.23541 D34 -3.05750 0.00000 0.00000 0.00302 0.00302 -3.05448 D35 1.21369 0.00000 0.00000 0.00335 0.00335 1.21704 D36 -2.92442 0.00000 0.00000 0.00252 0.00252 -2.92190 D37 -0.93174 0.00000 0.00000 0.00313 0.00313 -0.92861 D38 -3.09097 0.00000 0.00000 0.00311 0.00311 -3.08786 D39 -0.94589 0.00000 0.00000 0.00227 0.00227 -0.94362 D40 1.04679 0.00000 0.00000 0.00288 0.00288 1.04967 D41 -0.87206 0.00001 0.00000 0.00081 0.00082 -0.87125 D42 0.86988 -0.00003 0.00000 0.00117 0.00117 0.87104 D43 0.00362 -0.00001 0.00000 -0.00353 -0.00353 0.00009 D44 -1.77458 -0.00005 0.00000 -0.00582 -0.00582 -1.78040 D45 1.78958 -0.00001 0.00000 -0.00093 -0.00093 1.78865 D46 -1.78925 0.00001 0.00000 0.00112 0.00112 -1.78813 D47 2.71574 -0.00003 0.00000 -0.00118 -0.00118 2.71457 D48 -0.00328 0.00001 0.00000 0.00371 0.00371 0.00043 D49 1.78515 0.00000 0.00000 -0.00465 -0.00465 1.78050 D50 0.00696 -0.00003 0.00000 -0.00694 -0.00694 0.00001 D51 -2.71207 0.00001 0.00000 -0.00205 -0.00205 -2.71413 D52 0.39994 0.00000 0.00000 -0.00115 -0.00115 0.39879 D53 -1.57503 0.00000 0.00000 -0.00017 -0.00017 -1.57520 D54 1.97339 -0.00001 0.00000 -0.00564 -0.00564 1.96775 D55 -0.39772 -0.00001 0.00000 -0.00103 -0.00103 -0.39875 D56 1.57481 0.00001 0.00000 0.00055 0.00055 1.57536 D57 -1.96389 -0.00003 0.00000 -0.00408 -0.00408 -1.96797 Item Value Threshold Converged? Maximum Force 0.000245 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.006663 0.001800 NO RMS Displacement 0.001996 0.001200 NO Predicted change in Energy=-1.299869D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.607414 1.332329 0.498240 2 6 0 1.357397 0.490645 -0.297319 3 1 0 2.014157 0.902636 -1.063022 4 6 0 1.129840 -0.901979 -0.288453 5 1 0 1.619690 -1.511026 -1.047718 6 6 0 0.152649 -1.451286 0.516033 7 1 0 -0.092431 -1.030109 1.486078 8 1 0 -0.132967 -2.489866 0.414536 9 1 0 0.243083 1.023205 1.472982 10 1 0 0.667154 2.406474 0.383368 11 6 0 -1.548763 -0.449113 -0.241113 12 6 0 -1.325907 0.914540 -0.249705 13 1 0 -1.482486 -1.025328 -1.156082 14 1 0 -2.153723 -0.908892 0.530294 15 1 0 -1.751497 1.552367 0.514822 16 1 0 -1.081872 1.428429 -1.171636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379791 0.000000 3 H 2.145019 1.089666 0.000000 4 C 2.425685 1.411120 2.153743 0.000000 5 H 3.391071 2.153737 2.445731 1.089668 0.000000 6 C 2.820575 2.425707 3.391102 1.379796 2.145017 7 H 2.654566 2.755938 3.830291 2.158547 3.095604 8 H 3.894143 3.407545 4.278129 2.147151 2.483570 9 H 1.085548 2.158537 3.095571 2.755962 3.830314 10 H 1.081920 2.147131 2.483544 3.407533 4.278100 11 C 2.892971 3.054844 3.898354 2.717028 3.437640 12 C 2.114639 2.716998 3.437681 3.054821 3.898299 13 H 3.558513 3.331754 3.994023 2.755402 3.141837 14 H 3.556399 3.869316 4.815756 3.384106 4.134167 15 H 2.369209 3.384088 4.134235 3.869259 4.815684 16 H 2.377269 2.755705 3.142237 3.332039 3.994270 6 7 8 9 10 6 C 0.000000 7 H 1.085560 0.000000 8 H 1.081909 1.811280 0.000000 9 H 2.654626 2.080587 3.688278 0.000000 10 H 3.894178 3.688230 4.961381 1.811222 0.000000 11 C 2.114811 2.332735 2.568857 2.883844 3.668057 12 C 2.893029 2.883759 3.668011 2.332635 2.568839 13 H 2.377200 2.985513 2.536319 3.753140 4.332219 14 H 2.369335 2.275333 2.568333 3.219680 4.355522 15 H 3.556362 3.219476 4.355381 2.275178 2.568394 16 H 3.558796 3.753245 4.332366 2.985585 2.536474 11 12 13 14 15 11 C 0.000000 12 C 1.381770 0.000000 13 H 1.083321 2.146887 0.000000 14 H 1.082793 2.149088 1.818786 0.000000 15 H 2.149061 1.082798 3.083634 2.493957 0.000000 16 H 2.146864 1.083324 2.486294 3.083585 1.818763 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.379359 -1.410327 0.509646 2 6 0 -1.260193 -0.705741 -0.285032 3 1 0 -1.846457 -1.223135 -1.043959 4 6 0 -1.260393 0.705379 -0.285033 5 1 0 -1.846735 1.222596 -1.044023 6 6 0 -0.379841 1.410248 0.509716 7 1 0 -0.064106 1.040254 1.480209 8 1 0 -0.266258 2.480651 0.400799 9 1 0 -0.063810 -1.040333 1.480187 10 1 0 -0.265603 -2.480730 0.400807 11 6 0 1.456421 0.691084 -0.254071 12 6 0 1.456585 -0.690686 -0.253980 13 1 0 1.292445 1.243285 -1.171552 14 1 0 1.983885 1.247314 0.510672 15 1 0 1.984189 -1.246643 0.510872 16 1 0 1.293129 -1.243008 -1.171484 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991446 3.8660597 2.4555294 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 144.0461118775 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: "H:\Transition part 1\ButaAndEthaneTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999941 0.000422 0.000012 -0.010853 Ang= 1.24 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860189814 A.U. after 13 cycles NFock= 12 Conv=0.93D-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 0.000014045 -0.000014835 -0.000009182 2 6 -0.000018703 -0.000009342 0.000013815 3 1 -0.000003355 -0.000000550 -0.000002085 4 6 -0.000020608 0.000002782 0.000022363 5 1 -0.000000688 0.000000824 0.000000211 6 6 0.000016156 0.000030061 -0.000021229 7 1 0.000006273 -0.000005725 0.000000288 8 1 0.000003693 -0.000004221 0.000003344 9 1 0.000001457 -0.000003795 0.000005819 10 1 -0.000002857 0.000001210 -0.000003173 11 6 0.000020935 0.000009937 0.000003042 12 6 -0.000007693 -0.000011864 -0.000002769 13 1 -0.000011277 0.000001423 -0.000006285 14 1 0.000000420 0.000001785 -0.000001070 15 1 -0.000003527 0.000000048 -0.000000815 16 1 0.000005728 0.000002261 -0.000002274 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030061 RMS 0.000010065 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000037850 RMS 0.000005483 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 --- -0.07019 0.00171 0.00587 0.00651 0.00871 Eigenvalues --- 0.01155 0.01207 0.01700 0.01785 0.02016 Eigenvalues --- 0.02182 0.02434 0.02492 0.02604 0.02817 Eigenvalues --- 0.03118 0.03741 0.03824 0.04059 0.04237 Eigenvalues --- 0.04383 0.04928 0.05566 0.05746 0.08330 Eigenvalues --- 0.10727 0.10935 0.12297 0.22335 0.22432 Eigenvalues --- 0.24387 0.24685 0.26434 0.26919 0.26965 Eigenvalues --- 0.27248 0.27386 0.27729 0.39513 0.58859 Eigenvalues --- 0.59307 0.67211 Eigenvectors required to have negative eigenvalues: R4 R11 D51 D23 D47 1 -0.53587 -0.53033 0.16430 -0.16220 -0.16215 D2 D26 D1 R6 D54 1 0.15981 -0.13547 0.13275 -0.13193 0.12771 RFO step: Lambda0=7.147477055D-13 Lambda=-2.02215238D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00009184 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60743 -0.00002 0.00000 -0.00004 -0.00004 2.60739 R2 2.05139 0.00000 0.00000 0.00002 0.00002 2.05141 R3 2.04453 0.00000 0.00000 0.00000 0.00000 2.04454 R4 3.99609 -0.00001 0.00000 0.00016 0.00016 3.99625 R5 2.05917 0.00000 0.00000 0.00001 0.00001 2.05918 R6 2.66663 -0.00002 0.00000 -0.00003 -0.00003 2.66660 R7 2.05917 0.00000 0.00000 0.00000 0.00000 2.05918 R8 2.60744 -0.00004 0.00000 -0.00005 -0.00005 2.60738 R9 2.05141 0.00000 0.00000 -0.00001 -0.00001 2.05140 R10 2.04451 0.00000 0.00000 0.00002 0.00002 2.04453 R11 3.99641 0.00000 0.00000 -0.00010 -0.00010 3.99631 R12 4.29976 0.00000 0.00000 0.00012 0.00012 4.29988 R13 4.29946 0.00000 0.00000 0.00042 0.00042 4.29988 R14 2.61117 -0.00002 0.00000 -0.00002 -0.00002 2.61114 R15 2.04718 0.00000 0.00000 0.00002 0.00002 2.04720 R16 2.04618 0.00000 0.00000 0.00000 0.00000 2.04619 R17 2.04619 0.00000 0.00000 0.00000 0.00000 2.04619 R18 2.04719 0.00000 0.00000 0.00001 0.00001 2.04720 A1 2.12521 0.00000 0.00000 0.00000 0.00000 2.12521 A2 2.11110 0.00000 0.00000 0.00003 0.00003 2.11113 A3 1.74415 0.00000 0.00000 -0.00015 -0.00015 1.74400 A4 1.97859 0.00000 0.00000 0.00003 0.00003 1.97862 A5 1.52527 0.00000 0.00000 0.00013 0.00013 1.52540 A6 1.78143 0.00000 0.00000 -0.00010 -0.00010 1.78133 A7 2.09685 0.00000 0.00000 0.00000 0.00000 2.09685 A8 2.10684 0.00000 0.00000 0.00001 0.00001 2.10685 A9 2.06547 0.00000 0.00000 -0.00001 -0.00001 2.06545 A10 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 A11 2.10686 0.00000 0.00000 -0.00002 -0.00002 2.10684 A12 2.09684 0.00000 0.00000 0.00001 0.00001 2.09685 A13 2.12520 0.00000 0.00000 0.00002 0.00002 2.12522 A14 2.11114 0.00000 0.00000 -0.00001 -0.00001 2.11113 A15 1.74404 0.00000 0.00000 -0.00006 -0.00006 1.74398 A16 1.97869 0.00000 0.00000 -0.00007 -0.00007 1.97862 A17 1.52521 0.00000 0.00000 0.00015 0.00015 1.52536 A18 1.78128 0.00000 0.00000 0.00009 0.00009 1.78137 A19 1.42006 0.00000 0.00000 -0.00012 -0.00012 1.41994 A20 1.42007 0.00000 0.00000 -0.00014 -0.00014 1.41993 A21 1.91786 0.00000 0.00000 0.00004 0.00004 1.91790 A22 1.57190 0.00000 0.00000 0.00018 0.00018 1.57209 A23 1.56400 0.00000 0.00000 -0.00002 -0.00002 1.56398 A24 2.10575 0.00000 0.00000 -0.00001 -0.00001 2.10574 A25 2.11017 0.00000 0.00000 -0.00003 -0.00003 2.11013 A26 1.99329 0.00000 0.00000 -0.00004 -0.00004 1.99325 A27 1.91796 0.00000 0.00000 -0.00006 -0.00006 1.91790 A28 1.56403 0.00000 0.00000 -0.00002 -0.00002 1.56401 A29 1.57213 0.00000 0.00000 -0.00005 -0.00005 1.57208 A30 2.11011 0.00000 0.00000 0.00001 0.00001 2.11012 A31 2.10571 0.00000 0.00000 0.00004 0.00004 2.10575 A32 1.99324 0.00000 0.00000 0.00001 0.00001 1.99325 A33 1.38548 0.00000 0.00000 0.00003 0.00003 1.38551 A34 1.38551 0.00000 0.00000 0.00001 0.00001 1.38552 D1 -2.73936 0.00000 0.00000 -0.00016 -0.00016 -2.73952 D2 0.58436 0.00000 0.00000 -0.00011 -0.00011 0.58424 D3 -0.01219 0.00000 0.00000 0.00000 0.00000 -0.01218 D4 -2.97165 0.00000 0.00000 0.00005 0.00005 -2.97160 D5 1.91891 0.00000 0.00000 -0.00022 -0.00022 1.91870 D6 -1.04056 -0.00001 0.00000 -0.00017 -0.00017 -1.04072 D7 -2.14224 0.00000 0.00000 0.00011 0.00011 -2.14213 D8 1.38499 0.00000 0.00000 -0.00005 -0.00005 1.38494 D9 -0.39565 0.00000 0.00000 0.00001 0.00001 -0.39565 D10 0.90868 0.00000 0.00000 0.00010 0.00010 0.90878 D11 3.05431 0.00000 0.00000 0.00010 0.00010 3.05440 D12 -1.23564 0.00000 0.00000 0.00010 0.00010 -1.23553 D13 -1.21722 0.00000 0.00000 0.00009 0.00009 -1.21713 D14 0.92841 0.00000 0.00000 0.00008 0.00008 0.92849 D15 2.92165 0.00000 0.00000 0.00009 0.00009 2.92174 D16 3.08776 0.00000 0.00000 0.00004 0.00004 3.08780 D17 -1.04980 0.00000 0.00000 0.00003 0.00003 -1.04976 D18 0.94344 0.00000 0.00000 0.00004 0.00004 0.94349 D19 2.96258 0.00000 0.00000 0.00008 0.00008 2.96266 D20 -0.00009 0.00000 0.00000 0.00012 0.00012 0.00003 D21 -0.00010 0.00000 0.00000 0.00012 0.00012 0.00003 D22 -2.96277 0.00000 0.00000 0.00017 0.00017 -2.96260 D23 -0.58412 0.00000 0.00000 -0.00010 -0.00010 -0.58422 D24 2.97149 0.00000 0.00000 0.00011 0.00011 2.97160 D25 1.04064 0.00000 0.00000 0.00004 0.00004 1.04068 D26 2.73960 0.00000 0.00000 -0.00005 -0.00005 2.73955 D27 0.01203 0.00000 0.00000 0.00015 0.00015 0.01218 D28 -1.91882 0.00000 0.00000 0.00009 0.00009 -1.91873 D29 2.14210 0.00000 0.00000 0.00001 0.00001 2.14210 D30 -1.38477 0.00000 0.00000 -0.00017 -0.00017 -1.38494 D31 0.39569 0.00000 0.00000 -0.00001 -0.00001 0.39568 D32 -0.90883 0.00000 0.00000 -0.00005 -0.00005 -0.90888 D33 1.23541 0.00000 0.00000 0.00003 0.00003 1.23544 D34 -3.05448 0.00000 0.00000 -0.00001 -0.00001 -3.05450 D35 1.21704 0.00000 0.00000 -0.00001 -0.00001 1.21704 D36 -2.92190 0.00000 0.00000 0.00007 0.00007 -2.92183 D37 -0.92861 0.00000 0.00000 0.00003 0.00003 -0.92858 D38 -3.08786 0.00000 0.00000 -0.00005 -0.00005 -3.08791 D39 -0.94362 0.00000 0.00000 0.00003 0.00003 -0.94359 D40 1.04967 0.00000 0.00000 -0.00001 -0.00001 1.04966 D41 -0.87125 0.00000 0.00000 0.00007 0.00007 -0.87118 D42 0.87104 0.00000 0.00000 0.00004 0.00004 0.87108 D43 0.00009 0.00000 0.00000 -0.00003 -0.00003 0.00006 D44 -1.78040 0.00000 0.00000 0.00003 0.00003 -1.78037 D45 1.78865 0.00000 0.00000 -0.00012 -0.00012 1.78852 D46 -1.78813 0.00000 0.00000 -0.00028 -0.00028 -1.78841 D47 2.71457 0.00000 0.00000 -0.00022 -0.00022 2.71435 D48 0.00043 -0.00001 0.00000 -0.00037 -0.00037 0.00006 D49 1.78050 0.00000 0.00000 -0.00004 -0.00004 1.78046 D50 0.00001 0.00000 0.00000 0.00002 0.00002 0.00003 D51 -2.71413 0.00000 0.00000 -0.00014 -0.00014 -2.71426 D52 0.39879 0.00000 0.00000 -0.00002 -0.00002 0.39877 D53 -1.57520 0.00000 0.00000 -0.00004 -0.00004 -1.57524 D54 1.96775 0.00000 0.00000 0.00017 0.00017 1.96792 D55 -0.39875 0.00000 0.00000 0.00001 0.00001 -0.39874 D56 1.57536 0.00000 0.00000 -0.00008 -0.00008 1.57529 D57 -1.96797 0.00000 0.00000 0.00008 0.00008 -1.96790 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000434 0.001800 YES RMS Displacement 0.000092 0.001200 YES Predicted change in Energy=-1.011040D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3798 -DE/DX = 0.0 ! ! R2 R(1,9) 1.0855 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0819 -DE/DX = 0.0 ! ! R4 R(1,12) 2.1146 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0897 -DE/DX = 0.0 ! ! R6 R(2,4) 1.4111 -DE/DX = 0.0 ! ! R7 R(4,5) 1.0897 -DE/DX = 0.0 ! ! R8 R(4,6) 1.3798 -DE/DX = 0.0 ! ! R9 R(6,7) 1.0856 -DE/DX = 0.0 ! ! R10 R(6,8) 1.0819 -DE/DX = 0.0 ! ! R11 R(6,11) 2.1148 -DE/DX = 0.0 ! ! R12 R(7,14) 2.2753 -DE/DX = 0.0 ! ! R13 R(9,15) 2.2752 -DE/DX = 0.0 ! ! R14 R(11,12) 1.3818 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0833 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0828 -DE/DX = 0.0 ! ! R17 R(12,15) 1.0828 -DE/DX = 0.0 ! ! R18 R(12,16) 1.0833 -DE/DX = 0.0 ! ! A1 A(2,1,9) 121.7654 -DE/DX = 0.0 ! ! A2 A(2,1,10) 120.9569 -DE/DX = 0.0 ! ! A3 A(2,1,12) 99.9325 -DE/DX = 0.0 ! ! A4 A(9,1,10) 113.3649 -DE/DX = 0.0 ! ! A5 A(9,1,12) 87.3917 -DE/DX = 0.0 ! ! A6 A(10,1,12) 102.0683 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.1409 -DE/DX = 0.0 ! ! A8 A(1,2,4) 120.713 -DE/DX = 0.0 ! ! A9 A(3,2,4) 118.3426 -DE/DX = 0.0 ! ! A10 A(2,4,5) 118.3419 -DE/DX = 0.0 ! ! A11 A(2,4,6) 120.7144 -DE/DX = 0.0 ! ! A12 A(5,4,6) 120.1401 -DE/DX = 0.0 ! ! A13 A(4,6,7) 121.7649 -DE/DX = 0.0 ! ! A14 A(4,6,8) 120.9593 -DE/DX = 0.0 ! ! A15 A(4,6,11) 99.9259 -DE/DX = 0.0 ! ! A16 A(7,6,8) 113.3704 -DE/DX = 0.0 ! ! A17 A(7,6,11) 87.3883 -DE/DX = 0.0 ! ! A18 A(8,6,11) 102.0596 -DE/DX = 0.0 ! ! A19 A(6,7,14) 81.3633 -DE/DX = 0.0 ! ! A20 A(1,9,15) 81.3643 -DE/DX = 0.0 ! ! A21 A(6,11,12) 109.8854 -DE/DX = 0.0 ! ! A22 A(6,11,13) 90.0634 -DE/DX = 0.0 ! ! A23 A(6,11,14) 89.6106 -DE/DX = 0.0 ! ! A24 A(12,11,13) 120.6508 -DE/DX = 0.0 ! ! A25 A(12,11,14) 120.9035 -DE/DX = 0.0 ! ! A26 A(13,11,14) 114.2071 -DE/DX = 0.0 ! ! A27 A(1,12,11) 109.8912 -DE/DX = 0.0 ! ! A28 A(1,12,15) 89.6122 -DE/DX = 0.0 ! ! A29 A(1,12,16) 90.0765 -DE/DX = 0.0 ! ! A30 A(11,12,15) 120.9005 -DE/DX = 0.0 ! ! A31 A(11,12,16) 120.6483 -DE/DX = 0.0 ! ! A32 A(15,12,16) 114.2042 -DE/DX = 0.0 ! ! A33 A(7,14,11) 79.382 -DE/DX = 0.0 ! ! A34 A(9,15,12) 79.3841 -DE/DX = 0.0 ! ! D1 D(9,1,2,3) -156.9539 -DE/DX = 0.0 ! ! D2 D(9,1,2,4) 33.4812 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) -0.6982 -DE/DX = 0.0 ! ! D4 D(10,1,2,4) -170.2632 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) 109.9455 -DE/DX = 0.0 ! ! D6 D(12,1,2,4) -59.6194 -DE/DX = 0.0 ! ! D7 D(2,1,9,15) -122.741 -DE/DX = 0.0 ! ! D8 D(10,1,9,15) 79.354 -DE/DX = 0.0 ! ! D9 D(12,1,9,15) -22.6694 -DE/DX = 0.0 ! ! D10 D(2,1,12,11) 52.0634 -DE/DX = 0.0 ! ! D11 D(2,1,12,15) 174.9988 -DE/DX = 0.0 ! ! D12 D(2,1,12,16) -70.7969 -DE/DX = 0.0 ! ! D13 D(9,1,12,11) -69.7416 -DE/DX = 0.0 ! ! D14 D(9,1,12,15) 53.1938 -DE/DX = 0.0 ! ! D15 D(9,1,12,16) 167.3981 -DE/DX = 0.0 ! ! D16 D(10,1,12,11) 176.9157 -DE/DX = 0.0 ! ! D17 D(10,1,12,15) -60.1489 -DE/DX = 0.0 ! ! D18 D(10,1,12,16) 54.0554 -DE/DX = 0.0 ! ! D19 D(1,2,4,5) 169.7433 -DE/DX = 0.0 ! ! D20 D(1,2,4,6) -0.0053 -DE/DX = 0.0 ! ! D21 D(3,2,4,5) -0.0055 -DE/DX = 0.0 ! ! D22 D(3,2,4,6) -169.754 -DE/DX = 0.0 ! ! D23 D(2,4,6,7) -33.4677 -DE/DX = 0.0 ! ! D24 D(2,4,6,8) 170.2538 -DE/DX = 0.0 ! ! D25 D(2,4,6,11) 59.6245 -DE/DX = 0.0 ! ! D26 D(5,4,6,7) 156.9674 -DE/DX = 0.0 ! ! D27 D(5,4,6,8) 0.689 -DE/DX = 0.0 ! ! D28 D(5,4,6,11) -109.9403 -DE/DX = 0.0 ! ! D29 D(4,6,7,14) 122.733 -DE/DX = 0.0 ! ! D30 D(8,6,7,14) -79.3414 -DE/DX = 0.0 ! ! D31 D(11,6,7,14) 22.6713 -DE/DX = 0.0 ! ! D32 D(4,6,11,12) -52.0721 -DE/DX = 0.0 ! ! D33 D(4,6,11,13) 70.7838 -DE/DX = 0.0 ! ! D34 D(4,6,11,14) -175.0089 -DE/DX = 0.0 ! ! D35 D(7,6,11,12) 69.7314 -DE/DX = 0.0 ! ! D36 D(7,6,11,13) -167.4126 -DE/DX = 0.0 ! ! D37 D(7,6,11,14) -53.2054 -DE/DX = 0.0 ! ! D38 D(8,6,11,12) -176.9213 -DE/DX = 0.0 ! ! D39 D(8,6,11,13) -54.0654 -DE/DX = 0.0 ! ! D40 D(8,6,11,14) 60.1419 -DE/DX = 0.0 ! ! D41 D(6,7,14,11) -49.9187 -DE/DX = 0.0 ! ! D42 D(1,9,15,12) 49.9071 -DE/DX = 0.0 ! ! D43 D(6,11,12,1) 0.0052 -DE/DX = 0.0 ! ! D44 D(6,11,12,15) -102.0094 -DE/DX = 0.0 ! ! D45 D(6,11,12,16) 102.4819 -DE/DX = 0.0 ! ! D46 D(13,11,12,1) -102.4522 -DE/DX = 0.0 ! ! D47 D(13,11,12,15) 155.5333 -DE/DX = 0.0 ! ! D48 D(13,11,12,16) 0.0246 -DE/DX = 0.0 ! ! D49 D(14,11,12,1) 102.0153 -DE/DX = 0.0 ! ! D50 D(14,11,12,15) 0.0008 -DE/DX = 0.0 ! ! D51 D(14,11,12,16) -155.5079 -DE/DX = 0.0 ! ! D52 D(6,11,14,7) 22.8492 -DE/DX = 0.0 ! ! D53 D(12,11,14,7) -90.2522 -DE/DX = 0.0 ! ! D54 D(13,11,14,7) 112.7436 -DE/DX = 0.0 ! ! D55 D(1,12,15,9) -22.8469 -DE/DX = 0.0 ! ! D56 D(11,12,15,9) 90.2616 -DE/DX = 0.0 ! ! D57 D(16,12,15,9) -112.7564 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.607414 1.332329 0.498240 2 6 0 1.357397 0.490645 -0.297319 3 1 0 2.014157 0.902636 -1.063022 4 6 0 1.129840 -0.901979 -0.288453 5 1 0 1.619690 -1.511026 -1.047718 6 6 0 0.152649 -1.451286 0.516033 7 1 0 -0.092431 -1.030109 1.486078 8 1 0 -0.132967 -2.489866 0.414536 9 1 0 0.243083 1.023205 1.472982 10 1 0 0.667154 2.406474 0.383368 11 6 0 -1.548763 -0.449113 -0.241113 12 6 0 -1.325907 0.914540 -0.249705 13 1 0 -1.482486 -1.025328 -1.156082 14 1 0 -2.153723 -0.908892 0.530294 15 1 0 -1.751497 1.552367 0.514822 16 1 0 -1.081872 1.428429 -1.171636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379791 0.000000 3 H 2.145019 1.089666 0.000000 4 C 2.425685 1.411120 2.153743 0.000000 5 H 3.391071 2.153737 2.445731 1.089668 0.000000 6 C 2.820575 2.425707 3.391102 1.379796 2.145017 7 H 2.654566 2.755938 3.830291 2.158547 3.095604 8 H 3.894143 3.407545 4.278129 2.147151 2.483570 9 H 1.085548 2.158537 3.095571 2.755962 3.830314 10 H 1.081920 2.147131 2.483544 3.407533 4.278100 11 C 2.892971 3.054844 3.898354 2.717028 3.437640 12 C 2.114639 2.716998 3.437681 3.054821 3.898299 13 H 3.558513 3.331754 3.994023 2.755402 3.141837 14 H 3.556399 3.869316 4.815756 3.384106 4.134167 15 H 2.369209 3.384088 4.134235 3.869259 4.815684 16 H 2.377269 2.755705 3.142237 3.332039 3.994270 6 7 8 9 10 6 C 0.000000 7 H 1.085560 0.000000 8 H 1.081909 1.811280 0.000000 9 H 2.654626 2.080587 3.688278 0.000000 10 H 3.894178 3.688230 4.961381 1.811222 0.000000 11 C 2.114811 2.332735 2.568857 2.883844 3.668057 12 C 2.893029 2.883759 3.668011 2.332635 2.568839 13 H 2.377200 2.985513 2.536319 3.753140 4.332219 14 H 2.369335 2.275333 2.568333 3.219680 4.355522 15 H 3.556362 3.219476 4.355381 2.275178 2.568394 16 H 3.558796 3.753245 4.332366 2.985585 2.536474 11 12 13 14 15 11 C 0.000000 12 C 1.381770 0.000000 13 H 1.083321 2.146887 0.000000 14 H 1.082793 2.149088 1.818786 0.000000 15 H 2.149061 1.082798 3.083634 2.493957 0.000000 16 H 2.146864 1.083324 2.486294 3.083585 1.818763 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.379359 -1.410327 0.509646 2 6 0 -1.260193 -0.705741 -0.285032 3 1 0 -1.846457 -1.223135 -1.043959 4 6 0 -1.260393 0.705379 -0.285033 5 1 0 -1.846735 1.222596 -1.044023 6 6 0 -0.379841 1.410248 0.509716 7 1 0 -0.064106 1.040254 1.480209 8 1 0 -0.266258 2.480651 0.400799 9 1 0 -0.063810 -1.040333 1.480187 10 1 0 -0.265603 -2.480730 0.400807 11 6 0 1.456421 0.691084 -0.254071 12 6 0 1.456585 -0.690686 -0.253980 13 1 0 1.292445 1.243285 -1.171552 14 1 0 1.983885 1.247314 0.510672 15 1 0 1.984189 -1.246643 0.510872 16 1 0 1.293129 -1.243008 -1.171484 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991446 3.8660597 2.4555294 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.05765 -0.95267 -0.92621 -0.80596 -0.75185 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53047 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46228 -0.46106 -0.44022 -0.42925 Alpha occ. eigenvalues -- -0.32754 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03066 0.09826 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20969 0.21010 0.21629 0.21822 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23495 0.23825 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24462 0.24928 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268442 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.153908 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.862497 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153895 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862498 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.268460 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.850789 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.865338 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850794 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865343 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280343 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.280310 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 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 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 C 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.856138 0.000000 0.000000 0.000000 14 H 0.000000 0.862548 0.000000 0.000000 15 H 0.000000 0.000000 0.862555 0.000000 16 H 0.000000 0.000000 0.000000 0.856143 Mulliken charges: 1 1 C -0.268442 2 C -0.153908 3 H 0.137503 4 C -0.153895 5 H 0.137502 6 C -0.268460 7 H 0.149211 8 H 0.134662 9 H 0.149206 10 H 0.134657 11 C -0.280343 12 C -0.280310 13 H 0.143862 14 H 0.137452 15 H 0.137445 16 H 0.143857 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015421 2 C -0.016405 4 C -0.016394 6 C 0.015413 11 C 0.000971 12 C 0.000993 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5316 Y= 0.0000 Z= 0.1477 Tot= 0.5518 N-N= 1.440461118775D+02 E-N=-2.461422962017D+02 KE=-2.102701669228D+01 1|1| IMPERIAL COLLEGE-CHWS-280|FTS|RPM6|ZDO|C6H10|MHB314|02-Mar-2017|0 ||# opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultrafine ||Title Card Required||0,1|C,0.6074138386,1.332329283,0.4982404786|C,1 .3573974355,0.490644637,-0.2973186241|H,2.0141571859,0.9026357942,-1.0 630222255|C,1.1298396788,-0.901978586,-0.2884533559|H,1.6196901644,-1. 5110259964,-1.0477184981|C,0.1526493405,-1.4512861666,0.5160330575|H,- 0.092430726,-1.0301090469,1.4860779456|H,-0.1329665594,-2.4898659674,0 .4145355243|H,0.2430832503,1.0232052715,1.4729820016|H,0.6671536155,2. 4064736285,0.3833676235|C,-1.5487634,-0.4491129944,-0.2411132915|C,-1. 3259067522,0.914540107,-0.2497050158|H,-1.4824859859,-1.0253277504,-1. 1560823541|H,-2.1537225274,-0.9088915771,0.5302943125|H,-1.7514971332, 1.5523671813,0.5148221555|H,-1.0818724255,1.4284291825,-1.171635734||V ersion=EM64W-G09RevD.01|State=1-A|HF=0.1128602|RMSD=9.334e-009|RMSF=1. 007e-005|Dipole=-0.2060023,0.0340829,0.0593926|PG=C01 [X(C6H10)]||@ YOU CANNOT THROW TO THE GROUND THE LETTERS OF THE GREEK ALPHABET AND PICK UP THE ILIAD. - RUFUS CHOATE, 1799-1859 Job cpu time: 0 days 0 hours 0 minutes 20.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 02 15:32:24 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\Transition part 1\ButaAndEthaneTS.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.6074138386,1.332329283,0.4982404786 C,0,1.3573974355,0.490644637,-0.2973186241 H,0,2.0141571859,0.9026357942,-1.0630222255 C,0,1.1298396788,-0.901978586,-0.2884533559 H,0,1.6196901644,-1.5110259964,-1.0477184981 C,0,0.1526493405,-1.4512861666,0.5160330575 H,0,-0.092430726,-1.0301090469,1.4860779456 H,0,-0.1329665594,-2.4898659674,0.4145355243 H,0,0.2430832503,1.0232052715,1.4729820016 H,0,0.6671536155,2.4064736285,0.3833676235 C,0,-1.5487634,-0.4491129944,-0.2411132915 C,0,-1.3259067522,0.914540107,-0.2497050158 H,0,-1.4824859859,-1.0253277504,-1.1560823541 H,0,-2.1537225274,-0.9088915771,0.5302943125 H,0,-1.7514971332,1.5523671813,0.5148221555 H,0,-1.0818724255,1.4284291825,-1.171635734 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(1,9) 1.0855 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.0819 calculate D2E/DX2 analytically ! ! R4 R(1,12) 2.1146 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.0897 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.4111 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.0897 calculate D2E/DX2 analytically ! ! R8 R(4,6) 1.3798 calculate D2E/DX2 analytically ! ! R9 R(6,7) 1.0856 calculate D2E/DX2 analytically ! ! R10 R(6,8) 1.0819 calculate D2E/DX2 analytically ! ! R11 R(6,11) 2.1148 calculate D2E/DX2 analytically ! ! R12 R(7,14) 2.2753 calculate D2E/DX2 analytically ! ! R13 R(9,15) 2.2752 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.3818 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0833 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0828 calculate D2E/DX2 analytically ! ! R17 R(12,15) 1.0828 calculate D2E/DX2 analytically ! ! R18 R(12,16) 1.0833 calculate D2E/DX2 analytically ! ! A1 A(2,1,9) 121.7654 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 120.9569 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 99.9325 calculate D2E/DX2 analytically ! ! A4 A(9,1,10) 113.3649 calculate D2E/DX2 analytically ! ! A5 A(9,1,12) 87.3917 calculate D2E/DX2 analytically ! ! A6 A(10,1,12) 102.0683 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 120.1409 calculate D2E/DX2 analytically ! ! A8 A(1,2,4) 120.713 calculate D2E/DX2 analytically ! ! A9 A(3,2,4) 118.3426 calculate D2E/DX2 analytically ! ! A10 A(2,4,5) 118.3419 calculate D2E/DX2 analytically ! ! A11 A(2,4,6) 120.7144 calculate D2E/DX2 analytically ! ! A12 A(5,4,6) 120.1401 calculate D2E/DX2 analytically ! ! A13 A(4,6,7) 121.7649 calculate D2E/DX2 analytically ! ! A14 A(4,6,8) 120.9593 calculate D2E/DX2 analytically ! ! A15 A(4,6,11) 99.9259 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 113.3704 calculate D2E/DX2 analytically ! ! A17 A(7,6,11) 87.3883 calculate D2E/DX2 analytically ! ! A18 A(8,6,11) 102.0596 calculate D2E/DX2 analytically ! ! A19 A(6,7,14) 81.3633 calculate D2E/DX2 analytically ! ! A20 A(1,9,15) 81.3643 calculate D2E/DX2 analytically ! ! A21 A(6,11,12) 109.8854 calculate D2E/DX2 analytically ! ! A22 A(6,11,13) 90.0634 calculate D2E/DX2 analytically ! ! A23 A(6,11,14) 89.6106 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 120.6508 calculate D2E/DX2 analytically ! ! A25 A(12,11,14) 120.9035 calculate D2E/DX2 analytically ! ! A26 A(13,11,14) 114.2071 calculate D2E/DX2 analytically ! ! A27 A(1,12,11) 109.8912 calculate D2E/DX2 analytically ! ! A28 A(1,12,15) 89.6122 calculate D2E/DX2 analytically ! ! A29 A(1,12,16) 90.0765 calculate D2E/DX2 analytically ! ! A30 A(11,12,15) 120.9005 calculate D2E/DX2 analytically ! ! A31 A(11,12,16) 120.6483 calculate D2E/DX2 analytically ! ! A32 A(15,12,16) 114.2042 calculate D2E/DX2 analytically ! ! A33 A(7,14,11) 79.382 calculate D2E/DX2 analytically ! ! A34 A(9,15,12) 79.3841 calculate D2E/DX2 analytically ! ! D1 D(9,1,2,3) -156.9539 calculate D2E/DX2 analytically ! ! D2 D(9,1,2,4) 33.4812 calculate D2E/DX2 analytically ! ! D3 D(10,1,2,3) -0.6982 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,4) -170.2632 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) 109.9455 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,4) -59.6194 calculate D2E/DX2 analytically ! ! D7 D(2,1,9,15) -122.741 calculate D2E/DX2 analytically ! ! D8 D(10,1,9,15) 79.354 calculate D2E/DX2 analytically ! ! D9 D(12,1,9,15) -22.6694 calculate D2E/DX2 analytically ! ! D10 D(2,1,12,11) 52.0634 calculate D2E/DX2 analytically ! ! D11 D(2,1,12,15) 174.9988 calculate D2E/DX2 analytically ! ! D12 D(2,1,12,16) -70.7969 calculate D2E/DX2 analytically ! ! D13 D(9,1,12,11) -69.7416 calculate D2E/DX2 analytically ! ! D14 D(9,1,12,15) 53.1938 calculate D2E/DX2 analytically ! ! D15 D(9,1,12,16) 167.3981 calculate D2E/DX2 analytically ! ! D16 D(10,1,12,11) 176.9157 calculate D2E/DX2 analytically ! ! D17 D(10,1,12,15) -60.1489 calculate D2E/DX2 analytically ! ! D18 D(10,1,12,16) 54.0554 calculate D2E/DX2 analytically ! ! D19 D(1,2,4,5) 169.7433 calculate D2E/DX2 analytically ! ! D20 D(1,2,4,6) -0.0053 calculate D2E/DX2 analytically ! ! D21 D(3,2,4,5) -0.0055 calculate D2E/DX2 analytically ! ! D22 D(3,2,4,6) -169.754 calculate D2E/DX2 analytically ! ! D23 D(2,4,6,7) -33.4677 calculate D2E/DX2 analytically ! ! D24 D(2,4,6,8) 170.2538 calculate D2E/DX2 analytically ! ! D25 D(2,4,6,11) 59.6245 calculate D2E/DX2 analytically ! ! D26 D(5,4,6,7) 156.9674 calculate D2E/DX2 analytically ! ! D27 D(5,4,6,8) 0.689 calculate D2E/DX2 analytically ! ! D28 D(5,4,6,11) -109.9403 calculate D2E/DX2 analytically ! ! D29 D(4,6,7,14) 122.733 calculate D2E/DX2 analytically ! ! D30 D(8,6,7,14) -79.3414 calculate D2E/DX2 analytically ! ! D31 D(11,6,7,14) 22.6713 calculate D2E/DX2 analytically ! ! D32 D(4,6,11,12) -52.0721 calculate D2E/DX2 analytically ! ! D33 D(4,6,11,13) 70.7838 calculate D2E/DX2 analytically ! ! D34 D(4,6,11,14) -175.0089 calculate D2E/DX2 analytically ! ! D35 D(7,6,11,12) 69.7314 calculate D2E/DX2 analytically ! ! D36 D(7,6,11,13) -167.4126 calculate D2E/DX2 analytically ! ! D37 D(7,6,11,14) -53.2054 calculate D2E/DX2 analytically ! ! D38 D(8,6,11,12) -176.9213 calculate D2E/DX2 analytically ! ! D39 D(8,6,11,13) -54.0654 calculate D2E/DX2 analytically ! ! D40 D(8,6,11,14) 60.1419 calculate D2E/DX2 analytically ! ! D41 D(6,7,14,11) -49.9187 calculate D2E/DX2 analytically ! ! D42 D(1,9,15,12) 49.9071 calculate D2E/DX2 analytically ! ! D43 D(6,11,12,1) 0.0052 calculate D2E/DX2 analytically ! ! D44 D(6,11,12,15) -102.0094 calculate D2E/DX2 analytically ! ! D45 D(6,11,12,16) 102.4819 calculate D2E/DX2 analytically ! ! D46 D(13,11,12,1) -102.4522 calculate D2E/DX2 analytically ! ! D47 D(13,11,12,15) 155.5333 calculate D2E/DX2 analytically ! ! D48 D(13,11,12,16) 0.0246 calculate D2E/DX2 analytically ! ! D49 D(14,11,12,1) 102.0153 calculate D2E/DX2 analytically ! ! D50 D(14,11,12,15) 0.0008 calculate D2E/DX2 analytically ! ! D51 D(14,11,12,16) -155.5079 calculate D2E/DX2 analytically ! ! D52 D(6,11,14,7) 22.8492 calculate D2E/DX2 analytically ! ! D53 D(12,11,14,7) -90.2522 calculate D2E/DX2 analytically ! ! D54 D(13,11,14,7) 112.7436 calculate D2E/DX2 analytically ! ! D55 D(1,12,15,9) -22.8469 calculate D2E/DX2 analytically ! ! D56 D(11,12,15,9) 90.2616 calculate D2E/DX2 analytically ! ! D57 D(16,12,15,9) -112.7564 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 0.607414 1.332329 0.498240 2 6 0 1.357397 0.490645 -0.297319 3 1 0 2.014157 0.902636 -1.063022 4 6 0 1.129840 -0.901979 -0.288453 5 1 0 1.619690 -1.511026 -1.047718 6 6 0 0.152649 -1.451286 0.516033 7 1 0 -0.092431 -1.030109 1.486078 8 1 0 -0.132967 -2.489866 0.414536 9 1 0 0.243083 1.023205 1.472982 10 1 0 0.667154 2.406474 0.383368 11 6 0 -1.548763 -0.449113 -0.241113 12 6 0 -1.325907 0.914540 -0.249705 13 1 0 -1.482486 -1.025328 -1.156082 14 1 0 -2.153723 -0.908892 0.530294 15 1 0 -1.751497 1.552367 0.514822 16 1 0 -1.081872 1.428429 -1.171636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379791 0.000000 3 H 2.145019 1.089666 0.000000 4 C 2.425685 1.411120 2.153743 0.000000 5 H 3.391071 2.153737 2.445731 1.089668 0.000000 6 C 2.820575 2.425707 3.391102 1.379796 2.145017 7 H 2.654566 2.755938 3.830291 2.158547 3.095604 8 H 3.894143 3.407545 4.278129 2.147151 2.483570 9 H 1.085548 2.158537 3.095571 2.755962 3.830314 10 H 1.081920 2.147131 2.483544 3.407533 4.278100 11 C 2.892971 3.054844 3.898354 2.717028 3.437640 12 C 2.114639 2.716998 3.437681 3.054821 3.898299 13 H 3.558513 3.331754 3.994023 2.755402 3.141837 14 H 3.556399 3.869316 4.815756 3.384106 4.134167 15 H 2.369209 3.384088 4.134235 3.869259 4.815684 16 H 2.377269 2.755705 3.142237 3.332039 3.994270 6 7 8 9 10 6 C 0.000000 7 H 1.085560 0.000000 8 H 1.081909 1.811280 0.000000 9 H 2.654626 2.080587 3.688278 0.000000 10 H 3.894178 3.688230 4.961381 1.811222 0.000000 11 C 2.114811 2.332735 2.568857 2.883844 3.668057 12 C 2.893029 2.883759 3.668011 2.332635 2.568839 13 H 2.377200 2.985513 2.536319 3.753140 4.332219 14 H 2.369335 2.275333 2.568333 3.219680 4.355522 15 H 3.556362 3.219476 4.355381 2.275178 2.568394 16 H 3.558796 3.753245 4.332366 2.985585 2.536474 11 12 13 14 15 11 C 0.000000 12 C 1.381770 0.000000 13 H 1.083321 2.146887 0.000000 14 H 1.082793 2.149088 1.818786 0.000000 15 H 2.149061 1.082798 3.083634 2.493957 0.000000 16 H 2.146864 1.083324 2.486294 3.083585 1.818763 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.379359 -1.410327 0.509646 2 6 0 -1.260193 -0.705741 -0.285032 3 1 0 -1.846457 -1.223135 -1.043959 4 6 0 -1.260393 0.705379 -0.285033 5 1 0 -1.846735 1.222596 -1.044023 6 6 0 -0.379841 1.410248 0.509716 7 1 0 -0.064106 1.040254 1.480209 8 1 0 -0.266258 2.480651 0.400799 9 1 0 -0.063810 -1.040333 1.480187 10 1 0 -0.265603 -2.480730 0.400807 11 6 0 1.456421 0.691084 -0.254071 12 6 0 1.456585 -0.690686 -0.253980 13 1 0 1.292445 1.243285 -1.171552 14 1 0 1.983885 1.247314 0.510672 15 1 0 1.984189 -1.246643 0.510872 16 1 0 1.293129 -1.243008 -1.171484 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991446 3.8660597 2.4555294 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 144.0461118775 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: "H:\Transition part 1\ButaAndEthaneTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860189813 A.U. after 2 cycles NFock= 1 Conv=0.58D-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=3.47D-07 Max=1.94D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 19 RMS=3.96D-08 Max=1.65D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=4.68D-09 Max=2.88D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 54.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.05765 -0.95267 -0.92621 -0.80596 -0.75185 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53047 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46228 -0.46106 -0.44022 -0.42925 Alpha occ. eigenvalues -- -0.32754 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03066 0.09826 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20969 0.21010 0.21629 0.21822 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23495 0.23825 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24462 0.24928 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268442 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.153908 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.862497 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153895 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862498 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.268460 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.850789 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.865338 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850794 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865343 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280343 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.280310 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 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 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 C 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.856138 0.000000 0.000000 0.000000 14 H 0.000000 0.862548 0.000000 0.000000 15 H 0.000000 0.000000 0.862555 0.000000 16 H 0.000000 0.000000 0.000000 0.856143 Mulliken charges: 1 1 C -0.268442 2 C -0.153908 3 H 0.137503 4 C -0.153895 5 H 0.137502 6 C -0.268460 7 H 0.149211 8 H 0.134662 9 H 0.149206 10 H 0.134657 11 C -0.280343 12 C -0.280310 13 H 0.143862 14 H 0.137452 15 H 0.137445 16 H 0.143857 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015421 2 C -0.016405 4 C -0.016394 6 C 0.015413 11 C 0.000971 12 C 0.000993 APT charges: 1 1 C -0.219745 2 C -0.194382 3 H 0.154286 4 C -0.194331 5 H 0.154270 6 C -0.219783 7 H 0.122231 8 H 0.154926 9 H 0.122222 10 H 0.154934 11 C -0.303778 12 C -0.303733 13 H 0.135706 14 H 0.150706 15 H 0.150690 16 H 0.135706 Sum of APT charges = -0.00007 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.057411 2 C -0.040096 4 C -0.040061 6 C 0.057374 11 C -0.017366 12 C -0.017336 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5316 Y= 0.0000 Z= 0.1477 Tot= 0.5518 N-N= 1.440461118775D+02 E-N=-2.461422962009D+02 KE=-2.102701669283D+01 Exact polarizability: 62.767 0.000 67.158 6.714 0.002 33.556 Approx polarizability: 52.484 0.001 60.153 7.643 0.002 24.969 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -948.7970 -0.8639 -0.3305 -0.0976 -0.0063 3.5602 Low frequencies --- 5.4758 145.0780 200.5304 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5129795 4.9021228 3.6317750 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 -- -948.7970 145.0780 200.5304 Red. masses -- 6.8302 2.0455 4.7259 Frc consts -- 3.6227 0.0254 0.1120 IR Inten -- 15.7289 0.5779 2.1971 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 0.09 -0.09 -0.07 -0.05 -0.05 0.24 0.15 -0.10 2 6 -0.03 0.11 -0.04 -0.01 0.02 -0.05 0.12 0.08 -0.06 3 1 -0.10 -0.05 0.13 0.00 0.08 -0.10 0.22 0.04 -0.12 4 6 -0.03 -0.11 -0.04 0.01 0.02 0.05 -0.12 0.08 0.06 5 1 -0.10 0.05 0.13 0.00 0.08 0.10 -0.22 0.04 0.12 6 6 0.33 -0.09 -0.09 0.07 -0.05 0.05 -0.24 0.15 0.10 7 1 -0.25 0.07 0.17 0.10 -0.12 0.02 -0.03 0.10 0.01 8 1 0.10 -0.06 -0.07 0.06 -0.04 0.14 -0.26 0.14 0.10 9 1 -0.25 -0.07 0.17 -0.10 -0.12 -0.02 0.03 0.10 -0.01 10 1 0.10 0.06 -0.07 -0.06 -0.04 -0.14 0.26 0.14 -0.10 11 6 -0.31 0.14 0.12 -0.07 0.04 -0.16 0.02 -0.21 -0.09 12 6 -0.31 -0.14 0.12 0.07 0.04 0.16 -0.02 -0.21 0.09 13 1 0.19 -0.05 -0.08 -0.20 -0.21 -0.29 -0.17 -0.30 -0.09 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 0.19 0.05 -0.08 0.20 -0.21 0.29 0.17 -0.30 0.09 4 5 6 A A A Frequencies -- 272.3342 355.0685 406.9130 Red. masses -- 2.6563 2.7485 2.0298 Frc consts -- 0.1161 0.2042 0.1980 IR Inten -- 0.4116 0.6349 1.2552 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.07 0.16 0.02 0.22 0.01 0.05 0.01 -0.06 2 6 0.14 0.00 -0.09 -0.13 0.00 -0.04 -0.11 0.03 0.12 3 1 0.33 -0.04 -0.21 -0.19 -0.11 0.10 -0.39 -0.01 0.36 4 6 0.14 0.00 -0.09 -0.13 0.00 -0.04 0.11 0.03 -0.12 5 1 0.33 0.04 -0.21 -0.19 0.11 0.10 0.39 -0.01 -0.36 6 6 -0.03 -0.07 0.16 0.02 -0.22 0.01 -0.05 0.01 0.06 7 1 -0.12 -0.22 0.14 0.02 -0.47 -0.07 -0.29 -0.02 0.13 8 1 -0.03 -0.06 0.35 0.09 -0.21 0.26 0.06 0.00 0.09 9 1 -0.12 0.22 0.14 0.02 0.47 -0.07 0.28 -0.02 -0.13 10 1 -0.03 0.06 0.35 0.09 0.21 0.26 -0.06 0.00 -0.09 11 6 -0.10 0.00 -0.07 0.11 0.00 0.00 -0.11 -0.03 0.02 12 6 -0.10 0.00 -0.07 0.11 0.00 0.00 0.11 -0.03 -0.02 13 1 -0.20 0.00 -0.06 0.09 0.01 0.01 -0.18 -0.06 0.01 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 -0.20 0.00 -0.06 0.09 -0.01 0.01 0.18 -0.06 -0.01 7 8 9 A A A Frequencies -- 467.4760 592.4256 661.9989 Red. masses -- 3.6309 2.3564 1.0869 Frc consts -- 0.4675 0.4873 0.2807 IR Inten -- 3.5574 3.2318 5.9943 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.02 -0.08 0.03 -0.09 0.07 0.01 0.01 0.01 2 6 -0.08 -0.04 0.07 0.12 0.13 0.13 0.00 0.00 0.02 3 1 -0.25 -0.07 0.22 0.22 0.05 0.08 0.03 0.00 -0.01 4 6 0.08 -0.04 -0.07 -0.12 0.13 -0.13 0.00 0.00 0.02 5 1 0.25 -0.07 -0.22 -0.22 0.05 -0.08 0.03 0.00 -0.01 6 6 -0.09 -0.02 0.08 -0.03 -0.09 -0.07 0.01 -0.01 0.01 7 1 -0.01 -0.13 0.00 -0.10 -0.48 -0.17 -0.02 -0.02 0.02 8 1 -0.09 -0.02 0.17 0.14 -0.08 0.30 0.02 -0.01 0.02 9 1 0.01 -0.13 0.00 0.10 -0.48 0.17 -0.02 0.02 0.02 10 1 0.09 -0.02 -0.17 -0.14 -0.08 -0.30 0.02 0.01 0.02 11 6 0.27 0.07 -0.11 0.01 0.00 0.00 -0.02 0.00 -0.05 12 6 -0.27 0.07 0.11 -0.01 0.00 0.00 -0.02 0.00 -0.05 13 1 0.29 0.05 -0.11 0.04 0.01 0.00 0.47 0.08 -0.08 14 1 0.30 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 -0.29 0.05 0.11 -0.04 0.01 0.00 0.47 -0.08 -0.08 10 11 12 A A A Frequencies -- 712.9504 796.7888 863.1597 Red. masses -- 1.1619 1.2234 1.0314 Frc consts -- 0.3480 0.4576 0.4527 IR Inten -- 23.7774 0.0022 9.0537 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.02 -0.02 0.03 0.03 0.00 0.00 0.00 2 6 -0.05 0.01 0.03 -0.07 -0.02 0.03 0.01 0.00 0.00 3 1 0.28 0.02 -0.24 0.05 -0.01 -0.06 -0.03 0.00 0.03 4 6 -0.05 -0.01 0.03 0.07 -0.02 -0.03 0.01 0.00 0.00 5 1 0.28 -0.02 -0.24 -0.05 -0.01 0.06 -0.03 0.00 0.03 6 6 0.00 -0.04 0.02 0.02 0.03 -0.03 0.00 0.00 0.00 7 1 -0.29 0.16 0.18 0.36 -0.14 -0.20 -0.02 -0.01 0.01 8 1 0.32 -0.10 -0.31 -0.40 0.11 0.33 0.00 0.00 0.00 9 1 -0.29 -0.16 0.18 -0.36 -0.14 0.20 -0.02 0.01 0.01 10 1 0.32 0.10 -0.31 0.40 0.11 -0.33 0.00 0.00 0.00 11 6 0.03 0.00 -0.02 -0.02 -0.01 0.01 0.01 0.00 0.03 12 6 0.03 0.00 -0.02 0.02 -0.01 -0.01 0.01 0.00 0.03 13 1 -0.01 -0.02 -0.02 -0.03 0.02 0.03 0.04 -0.42 -0.26 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 -0.22 -0.42 -0.16 16 1 -0.01 0.02 -0.02 0.03 0.02 -0.03 0.04 0.42 -0.26 13 14 15 A A A Frequencies -- 897.9507 924.2043 927.0239 Red. masses -- 1.2697 1.1337 1.0662 Frc consts -- 0.6032 0.5705 0.5399 IR Inten -- 8.8954 26.7751 0.8782 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.05 -0.01 -0.04 0.01 0.00 0.00 0.00 2 6 -0.01 -0.04 0.04 0.04 -0.02 -0.04 -0.01 0.00 -0.01 3 1 0.20 0.06 -0.19 -0.33 -0.02 0.27 0.00 0.02 -0.03 4 6 -0.01 0.04 0.04 0.04 0.02 -0.04 0.01 0.00 0.01 5 1 0.20 -0.06 -0.19 -0.34 0.02 0.27 0.00 0.02 0.03 6 6 0.03 0.01 -0.05 -0.01 0.04 0.01 0.00 0.00 0.00 7 1 0.27 -0.26 -0.21 -0.27 -0.11 0.05 -0.04 -0.01 0.02 8 1 0.32 -0.02 0.06 0.45 -0.03 -0.03 0.01 0.00 0.02 9 1 0.27 0.26 -0.21 -0.27 0.11 0.05 0.05 -0.01 -0.02 10 1 0.32 0.02 0.06 0.45 0.03 -0.03 -0.01 0.00 -0.02 11 6 -0.05 -0.04 0.03 0.00 -0.01 -0.01 -0.01 0.00 -0.05 12 6 -0.05 0.04 0.03 0.00 0.01 -0.01 0.01 0.00 0.05 13 1 -0.23 -0.01 0.07 -0.09 0.02 0.03 0.46 -0.02 -0.13 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 -0.24 0.01 0.07 -0.10 -0.02 0.03 -0.46 -0.02 0.13 16 17 18 A A A Frequencies -- 954.6819 973.5341 1035.6016 Red. masses -- 1.3243 1.4213 1.1318 Frc consts -- 0.7111 0.7937 0.7151 IR Inten -- 5.4576 2.0751 0.7627 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.10 -0.03 0.02 0.02 -0.02 0.03 -0.03 -0.02 2 6 -0.04 -0.02 0.03 -0.10 -0.02 0.08 -0.01 0.02 0.02 3 1 0.10 0.11 -0.17 0.48 0.03 -0.42 -0.03 0.07 0.00 4 6 -0.04 0.02 0.03 0.10 -0.02 -0.08 0.01 0.02 -0.02 5 1 0.10 -0.11 -0.17 -0.48 0.03 0.42 0.03 0.07 0.00 6 6 0.01 0.10 -0.03 -0.02 0.02 0.02 -0.03 -0.03 0.02 7 1 -0.31 -0.23 -0.01 -0.20 0.00 0.07 0.39 -0.02 -0.12 8 1 0.04 0.11 0.42 0.17 -0.01 -0.05 0.19 -0.08 -0.27 9 1 -0.31 0.23 -0.01 0.20 0.00 -0.07 -0.39 -0.02 0.12 10 1 0.04 -0.11 0.42 -0.17 -0.01 0.05 -0.19 -0.08 0.27 11 6 0.02 0.03 -0.01 0.01 0.00 0.00 0.04 0.00 -0.02 12 6 0.02 -0.03 -0.01 -0.01 0.00 0.00 -0.04 0.00 0.02 13 1 0.21 -0.02 -0.07 -0.04 -0.01 0.00 -0.29 0.10 0.10 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 0.20 0.02 -0.07 0.04 -0.01 0.00 0.29 0.10 -0.10 19 20 21 A A A Frequencies -- 1047.8357 1092.2854 1092.6688 Red. masses -- 1.4827 1.2135 1.3313 Frc consts -- 0.9591 0.8530 0.9365 IR Inten -- 10.1491 111.3412 2.1286 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.10 0.04 0.06 0.02 -0.05 -0.06 -0.03 0.04 2 6 -0.01 -0.06 -0.07 0.00 0.02 0.02 0.01 0.02 0.00 3 1 -0.04 -0.20 0.06 0.00 0.06 0.00 0.00 0.08 -0.04 4 6 0.01 -0.06 0.07 0.00 -0.01 0.02 -0.01 0.02 0.00 5 1 0.04 -0.20 -0.06 0.00 -0.05 0.00 0.00 0.08 0.04 6 6 0.01 0.10 -0.04 0.06 -0.02 -0.05 0.06 -0.03 -0.03 7 1 -0.15 -0.31 -0.10 -0.34 0.06 0.12 -0.31 0.13 0.14 8 1 0.39 0.05 0.28 -0.26 0.04 0.15 -0.31 0.03 0.09 9 1 0.15 -0.31 0.10 -0.32 -0.05 0.11 0.34 0.14 -0.15 10 1 -0.39 0.05 -0.28 -0.24 -0.04 0.15 0.33 0.03 -0.10 11 6 0.03 0.00 -0.01 0.05 -0.01 -0.02 0.09 -0.01 -0.02 12 6 -0.03 0.00 0.01 0.04 0.01 -0.02 -0.09 -0.01 0.02 13 1 -0.20 0.04 0.05 -0.38 0.08 0.11 -0.33 0.01 0.07 14 1 -0.13 0.02 0.08 -0.31 0.08 0.16 -0.25 0.09 0.13 15 1 0.13 0.02 -0.08 -0.30 -0.07 0.15 0.27 0.09 -0.14 16 1 0.20 0.04 -0.05 -0.35 -0.08 0.11 0.36 0.01 -0.07 22 23 24 A A A Frequencies -- 1132.4173 1176.4233 1247.8378 Red. masses -- 1.4926 1.2992 1.1550 Frc consts -- 1.1278 1.0594 1.0596 IR Inten -- 0.3243 3.2335 0.8774 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.03 0.04 -0.02 0.05 0.00 0.05 2 6 0.00 0.00 0.00 0.06 0.07 0.04 -0.01 -0.03 -0.02 3 1 -0.01 -0.01 0.01 -0.20 0.60 -0.13 -0.26 0.55 -0.21 4 6 0.00 0.00 0.00 0.06 -0.07 0.04 0.01 -0.03 0.02 5 1 0.01 -0.01 -0.01 -0.20 -0.60 -0.13 0.26 0.55 0.21 6 6 -0.01 0.00 0.00 -0.03 -0.04 -0.02 -0.05 0.00 -0.05 7 1 0.07 -0.04 -0.04 -0.04 -0.17 -0.05 -0.12 -0.20 -0.10 8 1 0.03 0.00 -0.02 -0.04 -0.06 -0.14 -0.03 -0.01 -0.08 9 1 -0.07 -0.04 0.04 -0.04 0.17 -0.05 0.12 -0.20 0.10 10 1 -0.03 0.00 0.02 -0.04 0.06 -0.14 0.03 -0.01 0.08 11 6 0.05 0.00 0.14 -0.01 0.00 0.00 -0.01 0.00 0.00 12 6 -0.05 0.00 -0.14 -0.01 0.00 0.00 0.01 0.00 0.00 13 1 0.03 -0.44 -0.17 0.04 0.00 -0.01 0.01 0.01 0.01 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 -0.03 -0.44 0.17 0.04 0.00 -0.01 -0.01 0.01 -0.01 25 26 27 A A A Frequencies -- 1298.0625 1306.1270 1324.1583 Red. masses -- 1.1636 1.0428 1.1123 Frc consts -- 1.1552 1.0481 1.1491 IR Inten -- 4.1859 0.3240 23.8814 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.03 0.00 -0.01 0.01 0.00 0.00 0.00 2 6 -0.04 -0.04 -0.05 -0.01 0.00 -0.01 0.00 0.00 0.00 3 1 -0.18 0.30 -0.16 0.00 0.01 -0.01 0.00 0.01 0.00 4 6 -0.04 0.04 -0.05 -0.01 0.00 -0.01 0.00 0.00 0.00 5 1 -0.18 -0.30 -0.16 0.00 -0.01 -0.01 0.00 0.01 0.00 6 6 0.02 -0.01 0.03 0.00 0.01 0.01 0.00 0.00 0.00 7 1 0.19 0.42 0.12 0.04 -0.02 -0.01 0.01 -0.02 -0.01 8 1 0.16 0.01 0.30 0.04 0.00 -0.02 -0.01 0.00 -0.02 9 1 0.19 -0.42 0.12 0.04 0.02 -0.01 -0.01 -0.02 0.01 10 1 0.16 -0.01 0.30 0.04 0.00 -0.02 0.01 0.00 0.02 11 6 0.01 0.00 0.00 0.00 0.04 0.00 0.01 0.07 0.00 12 6 0.01 0.00 0.00 0.00 -0.04 0.00 -0.01 0.07 0.00 13 1 -0.02 -0.01 0.00 0.11 0.44 0.22 -0.15 -0.41 -0.26 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 -0.02 0.01 0.00 0.11 -0.44 0.22 0.15 -0.41 0.26 28 29 30 A A A Frequencies -- 1328.2233 1388.6661 1443.9209 Red. masses -- 1.1035 2.1691 3.8999 Frc consts -- 1.1470 2.4644 4.7906 IR Inten -- 9.6749 15.5421 1.3777 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.03 -0.10 0.07 -0.12 -0.03 -0.08 0.06 2 6 0.02 -0.03 0.03 0.07 0.12 0.06 -0.05 0.21 -0.04 3 1 -0.06 0.17 -0.05 0.15 -0.18 0.18 0.09 -0.03 -0.01 4 6 -0.02 -0.03 -0.03 0.07 -0.12 0.06 -0.05 -0.21 -0.04 5 1 0.06 0.17 0.05 0.15 0.18 0.18 0.09 0.03 -0.01 6 6 -0.03 -0.02 -0.03 -0.10 -0.07 -0.12 -0.03 0.08 0.06 7 1 0.15 0.44 0.09 0.01 0.32 0.01 0.25 -0.08 -0.09 8 1 0.26 0.00 0.42 0.25 -0.06 0.41 0.24 0.02 0.05 9 1 -0.15 0.44 -0.09 0.01 -0.32 0.01 0.25 0.08 -0.09 10 1 -0.26 0.00 -0.42 0.25 0.06 0.41 0.24 -0.02 0.05 11 6 0.00 0.00 0.00 -0.02 -0.04 0.01 0.07 0.26 -0.03 12 6 0.00 0.00 0.00 -0.02 0.04 0.01 0.07 -0.26 -0.03 13 1 0.00 -0.02 -0.01 0.08 0.03 0.02 -0.30 -0.06 -0.12 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 0.00 -0.02 0.01 0.08 -0.03 0.02 -0.30 0.05 -0.12 31 32 33 A A A Frequencies -- 1605.8214 1609.6263 2704.6854 Red. masses -- 8.9509 7.0473 1.0872 Frc consts -- 13.5992 10.7577 4.6859 IR Inten -- 1.6003 0.1672 0.7444 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.15 -0.13 0.20 -0.18 0.20 0.00 -0.01 -0.01 2 6 0.14 -0.35 0.12 -0.25 0.21 -0.23 0.00 0.00 0.00 3 1 -0.01 -0.03 0.07 0.08 -0.37 0.00 -0.02 -0.02 -0.03 4 6 0.14 0.35 0.12 0.25 0.21 0.23 0.00 0.00 0.00 5 1 -0.01 0.03 0.07 -0.08 -0.37 0.00 0.02 -0.02 0.03 6 6 -0.12 -0.15 -0.13 -0.20 -0.18 -0.20 0.00 -0.01 0.01 7 1 -0.11 0.14 -0.02 -0.09 0.16 -0.09 -0.05 0.05 -0.14 8 1 -0.05 -0.09 -0.04 0.02 -0.16 0.09 0.01 0.08 0.00 9 1 -0.11 -0.13 -0.01 0.09 0.16 0.09 0.05 0.05 0.14 10 1 -0.05 0.09 -0.05 -0.02 -0.16 -0.09 -0.01 0.08 0.00 11 6 -0.01 0.39 0.01 -0.01 0.01 0.01 -0.02 0.00 -0.05 12 6 -0.01 -0.39 0.01 0.01 0.01 -0.01 0.02 0.00 0.05 13 1 -0.08 0.00 -0.19 0.00 -0.02 -0.02 0.06 -0.26 0.39 14 1 0.11 0.00 0.18 0.05 -0.03 -0.02 0.24 0.27 0.33 15 1 0.11 0.00 0.18 -0.06 -0.03 0.02 -0.24 0.27 -0.33 16 1 -0.08 0.00 -0.19 0.00 -0.02 0.02 -0.06 -0.26 -0.39 34 35 36 A A A Frequencies -- 2708.7156 2711.7529 2735.8102 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7091 4.7169 4.8809 IR Inten -- 26.4526 9.9983 86.9717 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.04 0.01 0.04 0.04 0.00 0.00 0.00 2 6 0.01 0.00 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 3 1 -0.09 -0.08 -0.11 0.11 0.10 0.14 0.02 0.02 0.02 4 6 0.01 0.00 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 5 1 -0.09 0.08 -0.11 -0.11 0.10 -0.14 0.02 -0.02 0.02 6 6 -0.01 0.04 -0.04 -0.01 0.04 -0.04 0.00 0.00 0.00 7 1 0.18 -0.16 0.53 0.16 -0.16 0.49 -0.01 0.01 -0.03 8 1 -0.05 -0.36 0.01 -0.05 -0.37 0.01 0.01 0.06 0.00 9 1 0.18 0.16 0.53 -0.17 -0.16 -0.49 -0.01 -0.01 -0.03 10 1 -0.05 0.35 0.01 0.05 -0.37 -0.01 0.01 -0.06 0.00 11 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.03 0.00 0.06 12 6 0.00 0.00 0.00 0.01 0.00 0.01 0.03 0.00 0.06 13 1 0.00 0.02 -0.02 0.01 -0.07 0.10 -0.06 0.27 -0.39 14 1 -0.03 -0.03 -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 0.00 -0.02 -0.02 -0.01 -0.07 -0.10 -0.06 -0.27 -0.39 37 38 39 A A A Frequencies -- 2752.0764 2758.4415 2762.5988 Red. masses -- 1.0730 1.0530 1.0516 Frc consts -- 4.7882 4.7205 4.7288 IR Inten -- 65.8544 90.8484 28.2128 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.01 0.00 -0.02 0.00 0.01 -0.03 0.02 2 6 0.03 0.03 0.03 -0.01 -0.01 -0.02 0.00 0.00 0.00 3 1 -0.37 -0.32 -0.47 0.16 0.14 0.20 -0.01 -0.01 -0.02 4 6 -0.03 0.03 -0.03 -0.01 0.01 -0.02 0.00 0.00 0.00 5 1 0.37 -0.32 0.47 0.16 -0.14 0.20 0.02 -0.01 0.02 6 6 0.00 0.02 -0.01 0.00 0.02 0.00 -0.01 -0.03 -0.02 7 1 0.04 -0.03 0.11 -0.02 0.04 -0.07 0.10 -0.13 0.32 8 1 -0.02 -0.16 0.01 -0.04 -0.28 0.03 0.06 0.50 -0.05 9 1 -0.04 -0.03 -0.11 -0.02 -0.04 -0.07 -0.10 -0.13 -0.32 10 1 0.02 -0.16 -0.01 -0.04 0.28 0.03 -0.06 0.50 0.05 11 6 0.00 0.00 0.00 -0.01 -0.03 0.01 0.01 0.02 0.00 12 6 0.00 0.00 0.00 -0.01 0.03 0.01 -0.01 0.02 0.00 13 1 0.01 -0.02 0.04 -0.07 0.21 -0.36 0.04 -0.13 0.21 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 -0.01 -0.02 -0.04 -0.07 -0.21 -0.36 -0.04 -0.13 -0.21 40 41 42 A A A Frequencies -- 2763.7483 2771.6798 2774.1442 Red. masses -- 1.0706 1.0499 1.0525 Frc consts -- 4.8179 4.7522 4.7722 IR Inten -- 118.0187 24.7575 140.9255 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.02 -0.01 0.03 -0.02 -0.01 0.01 -0.01 2 6 -0.03 -0.02 -0.04 0.00 0.01 0.00 0.00 0.00 0.00 3 1 0.34 0.29 0.42 -0.04 -0.03 -0.04 0.04 0.03 0.05 4 6 -0.03 0.02 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 5 1 0.34 -0.29 0.42 -0.04 0.03 -0.04 -0.04 0.03 -0.05 6 6 -0.01 0.00 -0.02 -0.01 -0.03 -0.02 0.01 0.01 0.01 7 1 0.07 -0.07 0.20 0.09 -0.12 0.29 -0.06 0.07 -0.19 8 1 0.01 0.10 -0.01 0.06 0.51 -0.05 -0.03 -0.26 0.03 9 1 0.07 0.07 0.20 0.09 0.12 0.29 0.06 0.07 0.19 10 1 0.01 -0.10 -0.01 0.06 -0.51 -0.05 0.03 -0.26 -0.03 11 6 0.00 0.01 -0.01 -0.01 -0.02 0.00 0.01 0.04 0.00 12 6 0.00 -0.01 -0.01 -0.01 0.02 0.00 -0.01 0.04 0.00 13 1 0.03 -0.10 0.16 -0.04 0.12 -0.20 0.07 -0.22 0.37 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 0.03 0.10 0.17 -0.04 -0.12 -0.20 -0.07 -0.22 -0.37 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 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 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 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 -- 410.24821 466.81669 734.97031 X 0.99964 -0.00005 0.02685 Y 0.00005 1.00000 0.00000 Z -0.02685 0.00000 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21113 0.18554 0.11785 Rotational constants (GHZ): 4.39914 3.86606 2.45553 1 imaginary frequencies ignored. Zero-point vibrational energy 339293.5 (Joules/Mol) 81.09310 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.73 288.52 391.83 510.86 585.46 (Kelvin) 672.59 852.37 952.47 1025.78 1146.40 1241.89 1291.95 1329.72 1333.78 1373.57 1400.70 1490.00 1507.60 1571.55 1572.10 1629.29 1692.61 1795.36 1867.62 1879.22 1905.17 1911.01 1997.98 2077.48 2310.42 2315.89 3891.43 3897.23 3901.60 3936.22 3959.62 3968.78 3974.76 3976.41 3987.82 3991.37 Zero-point correction= 0.129230 (Hartree/Particle) Thermal correction to Energy= 0.135648 Thermal correction to Enthalpy= 0.136592 Thermal correction to Gibbs Free Energy= 0.099766 Sum of electronic and zero-point Energies= 0.242090 Sum of electronic and thermal Energies= 0.248508 Sum of electronic and thermal Enthalpies= 0.249453 Sum of electronic and thermal Free Energies= 0.212626 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.120 24.777 77.508 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.445 Vibrational 83.343 18.815 11.933 Vibration 1 0.616 1.908 2.736 Vibration 2 0.638 1.839 2.128 Vibration 3 0.675 1.724 1.581 Vibration 4 0.731 1.565 1.144 Vibration 5 0.772 1.455 0.938 Vibration 6 0.825 1.322 0.745 Vibration 7 0.950 1.048 0.463 Q Log10(Q) Ln(Q) Total Bot 0.129146D-45 -45.888918 -105.663139 Total V=0 0.356997D+14 13.552664 31.206162 Vib (Bot) 0.329008D-58 -58.482793 -134.661608 Vib (Bot) 1 0.139961D+01 0.146007 0.336193 Vib (Bot) 2 0.994138D+00 -0.002553 -0.005880 Vib (Bot) 3 0.708801D+00 -0.149476 -0.344180 Vib (Bot) 4 0.517899D+00 -0.285755 -0.657974 Vib (Bot) 5 0.435793D+00 -0.360720 -0.830587 Vib (Bot) 6 0.361585D+00 -0.441789 -1.017257 Vib (Bot) 7 0.254010D+00 -0.595150 -1.370383 Vib (V=0) 0.909471D+01 0.958789 2.207693 Vib (V=0) 1 0.198624D+01 0.298032 0.686243 Vib (V=0) 2 0.161279D+01 0.207579 0.477968 Vib (V=0) 3 0.136741D+01 0.135899 0.312918 Vib (V=0) 4 0.121987D+01 0.086315 0.198748 Vib (V=0) 5 0.116326D+01 0.065677 0.151228 Vib (V=0) 6 0.111704D+01 0.048070 0.110686 Vib (V=0) 7 0.106082D+01 0.025642 0.059044 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134301D+06 5.128078 11.807836 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014043 -0.000014835 -0.000009183 2 6 -0.000018702 -0.000009342 0.000013815 3 1 -0.000003355 -0.000000550 -0.000002085 4 6 -0.000020608 0.000002782 0.000022364 5 1 -0.000000688 0.000000824 0.000000211 6 6 0.000016155 0.000030060 -0.000021229 7 1 0.000006273 -0.000005725 0.000000288 8 1 0.000003693 -0.000004220 0.000003344 9 1 0.000001458 -0.000003795 0.000005819 10 1 -0.000002857 0.000001210 -0.000003173 11 6 0.000020935 0.000009937 0.000003042 12 6 -0.000007692 -0.000011863 -0.000002768 13 1 -0.000011278 0.000001423 -0.000006284 14 1 0.000000420 0.000001784 -0.000001070 15 1 -0.000003527 0.000000048 -0.000000815 16 1 0.000005727 0.000002261 -0.000002275 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030060 RMS 0.000010065 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000037850 RMS 0.000005483 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 --- -0.08740 0.00146 0.00586 0.00660 0.00994 Eigenvalues --- 0.01132 0.01219 0.01697 0.01963 0.02048 Eigenvalues --- 0.02312 0.02463 0.02488 0.02803 0.02904 Eigenvalues --- 0.03424 0.03793 0.04041 0.04062 0.04172 Eigenvalues --- 0.04478 0.05026 0.05609 0.05698 0.08644 Eigenvalues --- 0.10729 0.10908 0.12440 0.22401 0.22425 Eigenvalues --- 0.24373 0.24678 0.26449 0.26859 0.26884 Eigenvalues --- 0.27133 0.27336 0.27743 0.39002 0.54566 Eigenvalues --- 0.54972 0.63941 Eigenvectors required to have negative eigenvalues: R4 R11 R6 R14 D51 1 0.54053 0.54042 0.15191 -0.15131 -0.14981 D47 D2 D23 R1 R8 1 0.14978 -0.13696 0.13694 -0.13126 -0.13125 Angle between quadratic step and forces= 72.21 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00009132 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60743 -0.00002 0.00000 -0.00005 -0.00005 2.60738 R2 2.05139 0.00000 0.00000 0.00002 0.00002 2.05141 R3 2.04453 0.00000 0.00000 0.00000 0.00000 2.04454 R4 3.99609 -0.00001 0.00000 0.00017 0.00017 3.99626 R5 2.05917 0.00000 0.00000 0.00001 0.00001 2.05918 R6 2.66663 -0.00002 0.00000 -0.00003 -0.00003 2.66661 R7 2.05917 0.00000 0.00000 0.00000 0.00000 2.05918 R8 2.60744 -0.00004 0.00000 -0.00006 -0.00006 2.60738 R9 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R10 2.04451 0.00000 0.00000 0.00002 0.00002 2.04454 R11 3.99641 0.00000 0.00000 -0.00015 -0.00015 3.99626 R12 4.29976 0.00000 0.00000 0.00011 0.00011 4.29987 R13 4.29946 0.00000 0.00000 0.00041 0.00041 4.29987 R14 2.61117 -0.00002 0.00000 -0.00002 -0.00002 2.61114 R15 2.04718 0.00000 0.00000 0.00002 0.00002 2.04720 R16 2.04618 0.00000 0.00000 0.00001 0.00001 2.04619 R17 2.04619 0.00000 0.00000 0.00000 0.00000 2.04619 R18 2.04719 0.00000 0.00000 0.00001 0.00001 2.04720 A1 2.12521 0.00000 0.00000 0.00000 0.00000 2.12521 A2 2.11110 0.00000 0.00000 0.00003 0.00003 2.11113 A3 1.74415 0.00000 0.00000 -0.00014 -0.00014 1.74401 A4 1.97859 0.00000 0.00000 0.00003 0.00003 1.97862 A5 1.52527 0.00000 0.00000 0.00010 0.00010 1.52537 A6 1.78143 0.00000 0.00000 -0.00008 -0.00008 1.78134 A7 2.09685 0.00000 0.00000 0.00000 0.00000 2.09686 A8 2.10684 0.00000 0.00000 0.00000 0.00000 2.10684 A9 2.06547 0.00000 0.00000 -0.00001 -0.00001 2.06545 A10 2.06546 0.00000 0.00000 0.00000 0.00000 2.06545 A11 2.10686 0.00000 0.00000 -0.00002 -0.00002 2.10684 A12 2.09684 0.00000 0.00000 0.00002 0.00002 2.09686 A13 2.12520 0.00000 0.00000 0.00001 0.00001 2.12521 A14 2.11114 0.00000 0.00000 -0.00001 -0.00001 2.11113 A15 1.74404 0.00000 0.00000 -0.00003 -0.00003 1.74401 A16 1.97869 0.00000 0.00000 -0.00007 -0.00007 1.97862 A17 1.52521 0.00000 0.00000 0.00016 0.00016 1.52537 A18 1.78128 0.00000 0.00000 0.00007 0.00007 1.78134 A19 1.42006 0.00000 0.00000 -0.00011 -0.00011 1.41994 A20 1.42007 0.00000 0.00000 -0.00013 -0.00013 1.41994 A21 1.91786 0.00000 0.00000 0.00004 0.00004 1.91790 A22 1.57190 0.00000 0.00000 0.00018 0.00018 1.57209 A23 1.56400 0.00000 0.00000 0.00001 0.00001 1.56401 A24 2.10575 0.00000 0.00000 -0.00001 -0.00001 2.10574 A25 2.11017 0.00000 0.00000 -0.00004 -0.00004 2.11013 A26 1.99329 0.00000 0.00000 -0.00004 -0.00004 1.99325 A27 1.91796 0.00000 0.00000 -0.00006 -0.00006 1.91790 A28 1.56403 0.00000 0.00000 -0.00002 -0.00002 1.56401 A29 1.57213 0.00000 0.00000 -0.00005 -0.00005 1.57209 A30 2.11011 0.00000 0.00000 0.00002 0.00002 2.11013 A31 2.10571 0.00000 0.00000 0.00003 0.00003 2.10574 A32 1.99324 0.00000 0.00000 0.00001 0.00001 1.99325 A33 1.38548 0.00000 0.00000 0.00003 0.00003 1.38550 A34 1.38551 0.00000 0.00000 -0.00001 -0.00001 1.38550 D1 -2.73936 0.00000 0.00000 -0.00017 -0.00017 -2.73953 D2 0.58436 0.00000 0.00000 -0.00011 -0.00011 0.58425 D3 -0.01219 0.00000 0.00000 0.00000 0.00000 -0.01219 D4 -2.97165 0.00000 0.00000 0.00006 0.00006 -2.97159 D5 1.91891 0.00000 0.00000 -0.00020 -0.00020 1.91871 D6 -1.04056 -0.00001 0.00000 -0.00013 -0.00013 -1.04069 D7 -2.14224 0.00000 0.00000 0.00010 0.00010 -2.14214 D8 1.38499 0.00000 0.00000 -0.00006 -0.00006 1.38493 D9 -0.39565 0.00000 0.00000 -0.00001 -0.00001 -0.39566 D10 0.90868 0.00000 0.00000 0.00014 0.00014 0.90882 D11 3.05431 0.00000 0.00000 0.00014 0.00014 3.05445 D12 -1.23564 0.00000 0.00000 0.00015 0.00015 -1.23549 D13 -1.21722 0.00000 0.00000 0.00014 0.00014 -1.21709 D14 0.92841 0.00000 0.00000 0.00013 0.00013 0.92854 D15 2.92165 0.00000 0.00000 0.00014 0.00014 2.92179 D16 3.08776 0.00000 0.00000 0.00009 0.00009 3.08785 D17 -1.04980 0.00000 0.00000 0.00009 0.00009 -1.04971 D18 0.94344 0.00000 0.00000 0.00009 0.00009 0.94354 D19 2.96258 0.00000 0.00000 0.00004 0.00004 2.96261 D20 -0.00009 0.00000 0.00000 0.00009 0.00009 0.00000 D21 -0.00010 0.00000 0.00000 0.00010 0.00010 0.00000 D22 -2.96277 0.00000 0.00000 0.00015 0.00015 -2.96261 D23 -0.58412 0.00000 0.00000 -0.00013 -0.00013 -0.58425 D24 2.97149 0.00000 0.00000 0.00010 0.00010 2.97159 D25 1.04064 0.00000 0.00000 0.00005 0.00005 1.04069 D26 2.73960 0.00000 0.00000 -0.00007 -0.00007 2.73953 D27 0.01203 0.00000 0.00000 0.00016 0.00016 0.01219 D28 -1.91882 0.00000 0.00000 0.00011 0.00011 -1.91871 D29 2.14210 0.00000 0.00000 0.00004 0.00004 2.14214 D30 -1.38477 0.00000 0.00000 -0.00016 -0.00016 -1.38493 D31 0.39569 0.00000 0.00000 -0.00002 -0.00002 0.39566 D32 -0.90883 0.00000 0.00000 0.00001 0.00001 -0.90882 D33 1.23541 0.00000 0.00000 0.00008 0.00008 1.23549 D34 -3.05448 0.00000 0.00000 0.00004 0.00004 -3.05445 D35 1.21704 0.00000 0.00000 0.00004 0.00004 1.21709 D36 -2.92190 0.00000 0.00000 0.00012 0.00012 -2.92179 D37 -0.92861 0.00000 0.00000 0.00007 0.00007 -0.92854 D38 -3.08786 0.00000 0.00000 0.00001 0.00001 -3.08785 D39 -0.94362 0.00000 0.00000 0.00008 0.00008 -0.94354 D40 1.04967 0.00000 0.00000 0.00004 0.00004 1.04971 D41 -0.87125 0.00000 0.00000 0.00012 0.00012 -0.87113 D42 0.87104 0.00000 0.00000 0.00009 0.00009 0.87113 D43 0.00009 0.00000 0.00000 -0.00009 -0.00009 0.00000 D44 -1.78040 0.00000 0.00000 -0.00003 -0.00003 -1.78043 D45 1.78865 0.00000 0.00000 -0.00018 -0.00018 1.78847 D46 -1.78813 0.00000 0.00000 -0.00034 -0.00034 -1.78847 D47 2.71457 0.00000 0.00000 -0.00028 -0.00028 2.71429 D48 0.00043 -0.00001 0.00000 -0.00043 -0.00043 0.00000 D49 1.78050 0.00000 0.00000 -0.00008 -0.00008 1.78043 D50 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D51 -2.71413 0.00000 0.00000 -0.00016 -0.00016 -2.71429 D52 0.39879 0.00000 0.00000 -0.00003 -0.00003 0.39876 D53 -1.57520 0.00000 0.00000 -0.00007 -0.00007 -1.57527 D54 1.96775 0.00000 0.00000 0.00017 0.00017 1.96792 D55 -0.39875 0.00000 0.00000 -0.00001 -0.00001 -0.39876 D56 1.57536 0.00000 0.00000 -0.00009 -0.00009 1.57527 D57 -1.96797 0.00000 0.00000 0.00005 0.00005 -1.96792 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000350 0.001800 YES RMS Displacement 0.000091 0.001200 YES Predicted change in Energy=-1.013367D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3798 -DE/DX = 0.0 ! ! R2 R(1,9) 1.0855 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0819 -DE/DX = 0.0 ! ! R4 R(1,12) 2.1146 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0897 -DE/DX = 0.0 ! ! R6 R(2,4) 1.4111 -DE/DX = 0.0 ! ! R7 R(4,5) 1.0897 -DE/DX = 0.0 ! ! R8 R(4,6) 1.3798 -DE/DX = 0.0 ! ! R9 R(6,7) 1.0856 -DE/DX = 0.0 ! ! R10 R(6,8) 1.0819 -DE/DX = 0.0 ! ! R11 R(6,11) 2.1148 -DE/DX = 0.0 ! ! R12 R(7,14) 2.2753 -DE/DX = 0.0 ! ! R13 R(9,15) 2.2752 -DE/DX = 0.0 ! ! R14 R(11,12) 1.3818 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0833 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0828 -DE/DX = 0.0 ! ! R17 R(12,15) 1.0828 -DE/DX = 0.0 ! ! R18 R(12,16) 1.0833 -DE/DX = 0.0 ! ! A1 A(2,1,9) 121.7654 -DE/DX = 0.0 ! ! A2 A(2,1,10) 120.9569 -DE/DX = 0.0 ! ! A3 A(2,1,12) 99.9325 -DE/DX = 0.0 ! ! A4 A(9,1,10) 113.3649 -DE/DX = 0.0 ! ! A5 A(9,1,12) 87.3917 -DE/DX = 0.0 ! ! A6 A(10,1,12) 102.0683 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.1409 -DE/DX = 0.0 ! ! A8 A(1,2,4) 120.713 -DE/DX = 0.0 ! ! A9 A(3,2,4) 118.3426 -DE/DX = 0.0 ! ! A10 A(2,4,5) 118.3419 -DE/DX = 0.0 ! ! A11 A(2,4,6) 120.7144 -DE/DX = 0.0 ! ! A12 A(5,4,6) 120.1401 -DE/DX = 0.0 ! ! A13 A(4,6,7) 121.7649 -DE/DX = 0.0 ! ! A14 A(4,6,8) 120.9593 -DE/DX = 0.0 ! ! A15 A(4,6,11) 99.9259 -DE/DX = 0.0 ! ! A16 A(7,6,8) 113.3704 -DE/DX = 0.0 ! ! A17 A(7,6,11) 87.3883 -DE/DX = 0.0 ! ! A18 A(8,6,11) 102.0596 -DE/DX = 0.0 ! ! A19 A(6,7,14) 81.3633 -DE/DX = 0.0 ! ! A20 A(1,9,15) 81.3643 -DE/DX = 0.0 ! ! A21 A(6,11,12) 109.8854 -DE/DX = 0.0 ! ! A22 A(6,11,13) 90.0634 -DE/DX = 0.0 ! ! A23 A(6,11,14) 89.6106 -DE/DX = 0.0 ! ! A24 A(12,11,13) 120.6508 -DE/DX = 0.0 ! ! A25 A(12,11,14) 120.9035 -DE/DX = 0.0 ! ! A26 A(13,11,14) 114.2071 -DE/DX = 0.0 ! ! A27 A(1,12,11) 109.8912 -DE/DX = 0.0 ! ! A28 A(1,12,15) 89.6122 -DE/DX = 0.0 ! ! A29 A(1,12,16) 90.0765 -DE/DX = 0.0 ! ! A30 A(11,12,15) 120.9005 -DE/DX = 0.0 ! ! A31 A(11,12,16) 120.6483 -DE/DX = 0.0 ! ! A32 A(15,12,16) 114.2042 -DE/DX = 0.0 ! ! A33 A(7,14,11) 79.382 -DE/DX = 0.0 ! ! A34 A(9,15,12) 79.3841 -DE/DX = 0.0 ! ! D1 D(9,1,2,3) -156.9539 -DE/DX = 0.0 ! ! D2 D(9,1,2,4) 33.4812 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) -0.6982 -DE/DX = 0.0 ! ! D4 D(10,1,2,4) -170.2632 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) 109.9455 -DE/DX = 0.0 ! ! D6 D(12,1,2,4) -59.6194 -DE/DX = 0.0 ! ! D7 D(2,1,9,15) -122.741 -DE/DX = 0.0 ! ! D8 D(10,1,9,15) 79.354 -DE/DX = 0.0 ! ! D9 D(12,1,9,15) -22.6694 -DE/DX = 0.0 ! ! D10 D(2,1,12,11) 52.0634 -DE/DX = 0.0 ! ! D11 D(2,1,12,15) 174.9988 -DE/DX = 0.0 ! ! D12 D(2,1,12,16) -70.7969 -DE/DX = 0.0 ! ! D13 D(9,1,12,11) -69.7416 -DE/DX = 0.0 ! ! D14 D(9,1,12,15) 53.1938 -DE/DX = 0.0 ! ! D15 D(9,1,12,16) 167.3981 -DE/DX = 0.0 ! ! D16 D(10,1,12,11) 176.9157 -DE/DX = 0.0 ! ! D17 D(10,1,12,15) -60.1489 -DE/DX = 0.0 ! ! D18 D(10,1,12,16) 54.0554 -DE/DX = 0.0 ! ! D19 D(1,2,4,5) 169.7433 -DE/DX = 0.0 ! ! D20 D(1,2,4,6) -0.0053 -DE/DX = 0.0 ! ! D21 D(3,2,4,5) -0.0055 -DE/DX = 0.0 ! ! D22 D(3,2,4,6) -169.754 -DE/DX = 0.0 ! ! D23 D(2,4,6,7) -33.4677 -DE/DX = 0.0 ! ! D24 D(2,4,6,8) 170.2538 -DE/DX = 0.0 ! ! D25 D(2,4,6,11) 59.6245 -DE/DX = 0.0 ! ! D26 D(5,4,6,7) 156.9674 -DE/DX = 0.0 ! ! D27 D(5,4,6,8) 0.689 -DE/DX = 0.0 ! ! D28 D(5,4,6,11) -109.9403 -DE/DX = 0.0 ! ! D29 D(4,6,7,14) 122.733 -DE/DX = 0.0 ! ! D30 D(8,6,7,14) -79.3414 -DE/DX = 0.0 ! ! D31 D(11,6,7,14) 22.6713 -DE/DX = 0.0 ! ! D32 D(4,6,11,12) -52.0721 -DE/DX = 0.0 ! ! D33 D(4,6,11,13) 70.7838 -DE/DX = 0.0 ! ! D34 D(4,6,11,14) -175.0089 -DE/DX = 0.0 ! ! D35 D(7,6,11,12) 69.7314 -DE/DX = 0.0 ! ! D36 D(7,6,11,13) -167.4126 -DE/DX = 0.0 ! ! D37 D(7,6,11,14) -53.2054 -DE/DX = 0.0 ! ! D38 D(8,6,11,12) -176.9213 -DE/DX = 0.0 ! ! D39 D(8,6,11,13) -54.0654 -DE/DX = 0.0 ! ! D40 D(8,6,11,14) 60.1419 -DE/DX = 0.0 ! ! D41 D(6,7,14,11) -49.9187 -DE/DX = 0.0 ! ! D42 D(1,9,15,12) 49.9071 -DE/DX = 0.0 ! ! D43 D(6,11,12,1) 0.0052 -DE/DX = 0.0 ! ! D44 D(6,11,12,15) -102.0094 -DE/DX = 0.0 ! ! D45 D(6,11,12,16) 102.4819 -DE/DX = 0.0 ! ! D46 D(13,11,12,1) -102.4522 -DE/DX = 0.0 ! ! D47 D(13,11,12,15) 155.5333 -DE/DX = 0.0 ! ! D48 D(13,11,12,16) 0.0246 -DE/DX = 0.0 ! ! D49 D(14,11,12,1) 102.0153 -DE/DX = 0.0 ! ! D50 D(14,11,12,15) 0.0008 -DE/DX = 0.0 ! ! D51 D(14,11,12,16) -155.5079 -DE/DX = 0.0 ! ! D52 D(6,11,14,7) 22.8492 -DE/DX = 0.0 ! ! D53 D(12,11,14,7) -90.2522 -DE/DX = 0.0 ! ! D54 D(13,11,14,7) 112.7436 -DE/DX = 0.0 ! ! D55 D(1,12,15,9) -22.8469 -DE/DX = 0.0 ! ! D56 D(11,12,15,9) 90.2616 -DE/DX = 0.0 ! ! D57 D(16,12,15,9) -112.7564 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-280|Freq|RPM6|ZDO|C6H10|MHB314|02-Mar-2017| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Titl e Card Required||0,1|C,0.6074138386,1.332329283,0.4982404786|C,1.35739 74355,0.490644637,-0.2973186241|H,2.0141571859,0.9026357942,-1.0630222 255|C,1.1298396788,-0.901978586,-0.2884533559|H,1.6196901644,-1.511025 9964,-1.0477184981|C,0.1526493405,-1.4512861666,0.5160330575|H,-0.0924 30726,-1.0301090469,1.4860779456|H,-0.1329665594,-2.4898659674,0.41453 55243|H,0.2430832503,1.0232052715,1.4729820016|H,0.6671536155,2.406473 6285,0.3833676235|C,-1.5487634,-0.4491129944,-0.2411132915|C,-1.325906 7522,0.914540107,-0.2497050158|H,-1.4824859859,-1.0253277504,-1.156082 3541|H,-2.1537225274,-0.9088915771,0.5302943125|H,-1.7514971332,1.5523 671813,0.5148221555|H,-1.0818724255,1.4284291825,-1.171635734||Version =EM64W-G09RevD.01|State=1-A|HF=0.1128602|RMSD=5.840e-010|RMSF=1.007e-0 05|ZeroPoint=0.1292301|Thermal=0.1356482|Dipole=-0.2060023,0.0340829,0 .0593926|DipoleDeriv=-0.0271239,-0.0810514,0.0373385,-0.0369115,-0.338 7875,0.0105738,0.0173269,-0.0252905,-0.2933251,-0.2935408,-0.1114775,- 0.0438581,0.1122121,-0.1118106,0.0810565,0.0688938,-0.0509566,-0.17779 37,0.2028033,0.0439188,-0.0233937,0.0579442,0.0924487,-0.0374277,-0.06 66525,-0.0366967,0.167606,-0.2751429,0.1655142,-0.0691417,-0.0564841,- 0.1304774,-0.0633867,0.082373,0.0254758,-0.1773719,0.1607293,-0.066891 6,-0.0094319,-0.0814449,0.135581,0.0434988,-0.0504696,0.0565347,0.1664 994,-0.0230238,-0.0244413,0.0317699,-0.0687199,-0.3428963,-0.0211171,0 .0247519,0.0191317,-0.2934305,0.1075629,0.0141508,-0.0074571,-0.006566 6,0.0598793,0.0324083,-0.00436,-0.0749964,0.1992513,0.1078328,0.050849 9,0.0038867,0.0127345,0.2466779,-0.0281495,0.0111822,0.0227547,0.11026 81,0.1004548,-0.0278582,-0.0168336,-0.0068474,0.0675678,-0.0266772,0.0 199803,0.0741637,0.1986442,0.1027671,-0.0024235,0.0126953,0.0356505,0. 2517593,0.0235931,0.0029647,-0.0268906,0.1102752,-0.4100532,-0.1531559 ,0.0473733,0.0172187,-0.1974388,-0.0224368,-0.0691392,0.0075014,-0.303 8426,-0.3473962,0.2041419,0.0496402,0.0321823,-0.2597441,0.0055332,-0. 0683034,0.0139442,-0.3040574,0.1123863,-0.0029814,-0.0024556,0.0343013 ,0.1278371,0.0407084,0.1029405,0.0595723,0.1668947,0.2009247,0.010914, -0.0010314,0.0436466,0.1197088,-0.0215234,-0.0857088,-0.0501212,0.1314 837,0.1760805,-0.0296396,0.0061457,-0.0633422,0.1455537,0.0206949,-0.0 645627,0.0746732,0.1304359,0.1046403,0.010452,-0.0152714,-0.0255505,0. 1341646,-0.0373458,0.0790258,-0.0888406,0.1683145|Polar=62.7869235,0.6 71483,67.053794,-6.8346089,0.9024317,33.6397913|HyperPolar=60.0422944, -7.2433132,8.4928517,-3.612758,20.0735993,-1.3473974,12.188886,5.93055 03,-1.1391921,-1.8015453|PG=C01 [X(C6H10)]|NImag=1||0.14567952,-0.1016 9767,0.55536998,-0.20969961,0.09747669,0.45822181,-0.14430777,0.136926 82,0.13785344,0.37946392,0.00904721,-0.19177738,-0.12960972,-0.0119355 2,0.63509359,0.08778500,-0.13788183,-0.20258659,-0.23663314,0.06398581 ,0.40200400,-0.00994056,-0.00059434,0.02307290,-0.10621429,-0.03620903 ,0.07623806,0.11769969,0.00963590,0.00537843,-0.01293966,-0.04035386,- 0.06062623,0.05012129,0.05079317,0.08573551,0.02709348,-0.00300998,-0. 02099149,0.07330334,0.05439381,-0.12590471,-0.10837376,-0.05646422,0.1 4703018,0.05814358,0.00275291,-0.00372087,-0.07732760,0.01210847,0.021 10426,-0.00412420,-0.02060988,0.00565497,0.41152648,0.11107297,-0.0695 9504,-0.02963352,-0.08032964,-0.28103894,0.04578599,-0.01542672,-0.025 97509,0.00658658,0.08363878,0.60232368,-0.03670613,-0.01459152,0.00766 166,0.00642467,-0.04766264,-0.08039204,0.00815454,0.02101157,0.0000733 1,-0.24575305,0.01201293,0.40269548,0.00517454,-0.00174969,0.00157435, 0.00454481,0.00518016,0.00096933,-0.00021223,-0.00021386,-0.00097877,- 0.07826607,0.04274028,0.05569483,0.08345183,-0.00184810,-0.00266959,0. 00015094,0.01035852,-0.03500940,-0.02210140,0.00003298,-0.00071297,-0. 00006473,0.04684215,-0.09016882,-0.07232345,-0.05100375,0.12181150,0.0 0437099,-0.00080763,0.00151021,0.00312692,-0.00761942,0.00043755,-0.00 090715,0.00038223,0.00000851,0.05150044,-0.07543157,-0.12431014,-0.084 00627,0.08844374,0.14520211,-0.10750928,0.01797292,0.00723080,0.010809 72,-0.13837693,-0.02843933,0.00547527,-0.00083014,0.00440281,-0.192530 64,-0.00684688,0.12717644,-0.01100602,-0.00375800,0.02667017,0.2476372 1,0.01442258,-0.01127693,0.00197533,-0.02963428,-0.02162851,0.02593796 ,-0.00096466,-0.00297555,-0.00056798,-0.13409460,-0.14067636,0.1022743 3,0.00644192,0.00653992,-0.00612455,0.20178364,0.45186365,0.00626346,- 0.00410776,-0.00299779,0.00626532,0.02992401,0.00702260,0.00144810,-0. 00058697,0.00151343,0.17358175,0.07823808,-0.20545718,0.02589181,0.004 58944,-0.02108806,-0.23189557,-0.02597880,0.45979988,0.00939500,-0.002 50276,-0.00014996,-0.00374325,0.01015428,0.00264630,-0.00039768,0.0001 8484,-0.00037824,-0.01726331,-0.00725820,0.03121395,0.00132003,-0.0016 1935,0.00392715,-0.02439421,0.01275513,0.03330978,0.04969700,-0.005581 33,-0.00145707,0.00206767,0.00144593,-0.00572743,-0.00062179,-0.000027 52,0.00002482,0.00000415,0.00111336,0.01341469,0.00474418,-0.00240803, -0.00008704,-0.00095758,0.00789090,-0.06233838,-0.06312183,-0.01465235 ,0.07018774,0.00632013,-0.00048930,-0.00050284,-0.00132089,0.00709392, 0.00077499,-0.00002477,-0.00006489,-0.00011457,0.01261384,-0.01005933, -0.02195076,0.00277670,0.00013051,0.00056279,0.05022019,-0.06856850,-0 .18539406,-0.05396959,0.07329772,0.22285238,0.00120879,0.00069940,-0.0 0021493,0.00089744,-0.00046790,0.00545629,-0.00009697,-0.00056217,-0.0 0011817,-0.00974786,-0.02786050,0.00470666,-0.00157931,0.00005367,-0.0 0102005,-0.04702642,-0.04596449,-0.00544598,0.00580824,0.00229966,0.00 193355,0.05480108,-0.00046363,0.00022999,0.00022265,-0.00246788,-0.000 43955,-0.00096127,0.00002714,-0.00010280,0.00012892,-0.01524354,-0.020 17212,0.00626586,0.00037551,0.00045347,0.00089960,-0.04892509,-0.20982 765,-0.01788653,-0.00308287,-0.01367663,-0.00849846,0.06454962,0.25013 521,0.00078301,0.00016343,0.00000717,0.00277890,0.00076263,0.00161354, -0.00002694,0.00017487,-0.00013298,0.00952969,0.01684767,0.00099060,-0 .00055617,0.00092665,-0.00069596,-0.00499244,-0.01996241,-0.03760414,- 0.00186149,-0.02067238,-0.00375582,-0.00331620,0.01795146,0.04020903,- 0.03420162,-0.02136763,0.05162357,-0.01221643,0.01625438,0.02786350,0. 00240530,0.00083470,0.00401401,-0.00744687,-0.00955855,0.00284292,-0.0 0040336,-0.00004566,-0.00035888,0.01074736,-0.00160321,-0.00080359,-0. 00069043,0.00078533,-0.00054657,0.00006458,0.00007975,0.00008680,0.060 30407,-0.01628197,-0.05105514,0.04759738,0.00767887,0.00833712,-0.0148 2553,0.00160670,-0.00117619,-0.00032383,-0.00091356,-0.00210738,-0.000 21480,0.00017118,0.00003176,0.00011431,0.00156054,-0.00283912,-0.00188 625,-0.00023342,0.00097919,0.00071626,0.00009290,0.00009918,0.00019087 ,0.01683253,0.05798594,0.06933191,0.04738718,-0.18685845,0.01504438,0. 00511248,-0.02192184,0.00256672,-0.00098760,0.00056588,-0.00348257,-0. 00625023,0.00085799,-0.00000447,0.00006772,-0.00011622,0.00610579,-0.0 0151487,-0.00047120,-0.00074187,-0.00051932,-0.00003434,-0.00019399,-0 .00020779,-0.00015200,-0.07436867,-0.05028961,0.22445056,-0.03488765,- 0.01274519,0.00068256,0.00221500,0.02033873,0.00221314,-0.00150697,0.0 0058626,-0.00125918,0.00166325,-0.00016755,0.00548102,0.00006344,0.000 50408,-0.00015966,0.00103877,-0.00097499,-0.00026462,0.00001588,-0.000 06701,-0.00011733,-0.00008149,0.00016633,-0.00005326,0.00408921,-0.008 16117,0.00462408,0.03560542,-0.00977480,-0.22144485,0.02097619,0.00776 072,-0.03244774,-0.00704005,0.00027024,0.00036159,-0.00054163,0.001794 66,-0.00121956,-0.00079433,-0.00008426,-0.00026664,-0.00008278,0.00020 004,0.00039348,-0.00014790,-0.00005100,0.00014833,0.00025512,-0.000201 70,-0.00018623,-0.00018890,-0.00280252,-0.01159584,0.00754513,0.007350 40,0.26886552,0.00173722,0.02280674,-0.03812155,0.00357281,-0.01863132 ,0.00130186,-0.00082391,-0.00071576,-0.00067642,0.00236919,-0.00157192 ,0.00162787,-0.00008054,-0.00015644,-0.00012949,0.00068568,-0.00040703 ,0.00001314,0.00002189,-0.00021227,-0.00015241,0.00001237,0.00019872,0 .00005172,0.00483570,0.02030396,-0.00412025,-0.00894106,-0.01880031,0. 04067481,0.05064067,-0.01576124,-0.00382272,-0.01754881,0.05214184,0.0 1827841,-0.00112845,0.00027563,-0.00164669,-0.05286830,-0.05075767,0.0 2552660,-0.00183574,0.00025559,-0.00175587,0.08097713,-0.02542763,0.00 238854,-0.01305852,0.00577789,-0.01336320,-0.00219746,0.00339104,-0.00 117517,-0.00612444,-0.00134732,-0.00357732,-0.00146053,-0.00002280,-0. 00070225,0.17772333,-0.11964538,0.01194616,-0.00071392,0.01867167,-0.0 9548590,-0.03418031,0.00325392,0.00001992,0.00246577,0.06158686,0.0854 8751,-0.04095794,0.00307102,-0.00082985,0.00324670,-0.13581200,0.01955 962,-0.00224964,0.01356478,-0.00490262,0.01143358,0.00690981,-0.006530 31,0.00381883,0.01027182,0.00116029,0.00619598,0.00179635,0.00004993,0 .00120806,0.20074089,0.56748257,0.02736631,-0.00741183,-0.00091687,-0. 00389812,0.02736651,0.01012265,-0.00092963,0.00001900,-0.00079326,-0.0 1804495,-0.02509711,0.01401684,-0.00092001,0.00012283,-0.00127136,0.04 069509,-0.01092306,-0.00922585,-0.01115818,0.00444301,-0.01094136,-0.0 0081899,0.00126060,-0.00007333,-0.00358054,-0.00080452,-0.00227931,-0. 00077524,0.00001946,-0.00051525,-0.11400358,0.06517654,0.38037784,0.12 354584,-0.00940785,0.00283675,-0.04207560,0.09413540,0.03619252,-0.002 74486,0.00035189,-0.00270009,-0.04678353,-0.06818995,0.02917590,-0.002 08507,0.00040043,-0.00234890,0.08763084,-0.00967629,-0.00345884,-0.008 09546,0.00438605,-0.00540640,-0.00184642,0.00064606,-0.00105565,-0.018 13470,-0.00156209,-0.01628135,-0.00575222,-0.00368542,-0.00227282,-0.1 1713839,0.03672468,-0.02002219,0.09548709,0.10148796,-0.02288906,0.001 34125,-0.01879498,0.07547991,0.02998081,-0.00244619,0.00004282,-0.0025 3062,-0.03510734,-0.06618788,0.02760267,-0.00256499,0.00094950,-0.0018 3008,0.09458184,-0.02497608,0.00199562,-0.00721503,0.00307775,-0.00478 534,-0.00117211,0.00042366,-0.00093090,-0.00930968,0.00001611,-0.00670 437,-0.00719588,-0.00303402,-0.00319583,-0.12256127,-0.37218847,-0.025 78424,-0.04413039,0.64844792,0.04054542,-0.00240976,-0.00930336,-0.008 77439,0.02858735,0.01322625,-0.00087802,0.00015939,-0.00123521,-0.0118 5775,-0.02362123,0.01005493,-0.00085353,0.00025563,-0.00076782,0.02695 457,-0.00136549,-0.00097156,-0.00303704,0.00182698,-0.00222633,-0.0007 2423,0.00021553,-0.00050304,-0.01186861,-0.00079363,-0.01079655,-0.001 07682,-0.00088997,-0.00001510,-0.00918008,0.03436981,-0.07599422,-0.12 766980,-0.02870817,0.38159512,-0.00907661,0.00120170,0.00008106,0.0015 8962,-0.00757420,-0.00258027,0.00018509,-0.00000571,0.00013312,0.00235 165,0.00684776,-0.00444705,0.00008614,-0.00001509,0.00014820,-0.017679 34,0.00420118,-0.00840386,0.00049165,-0.00018694,0.00032402,-0.0001029 3,0.00028478,-0.00044326,0.00085025,0.00003800,0.00044794,0.00015831,- 0.00004067,0.00010257,-0.02794977,-0.00965997,0.01478292,0.01331531,0. 00549549,-0.00163150,0.03294229,0.00257711,-0.00079085,0.00002489,-0.0 0001742,0.00212515,0.00069577,-0.00016688,-0.00003747,0.00001107,-0.00 124964,-0.00169753,0.00114093,-0.00001912,0.00007789,0.00000463,0.0044 0776,-0.00030482,0.00123227,-0.00011913,0.00002240,-0.00025256,0.00061 352,-0.00010404,0.00065956,-0.00021863,-0.00004112,-0.00014919,-0.0001 5305,-0.00001338,-0.00013179,0.00252033,-0.08114882,-0.08386766,-0.002 59672,-0.03486103,-0.02716817,-0.00365123,0.11435361,-0.00383776,0.000 56371,0.00025513,0.00144371,-0.00376362,-0.00162721,-0.00002545,-0.000 07115,0.00029205,0.00129992,0.00369464,-0.00182850,0.00012109,0.000052 17,0.00026430,-0.01284914,0.00285257,-0.00628904,0.00031269,-0.0002379 5,-0.00011725,-0.00021369,0.00059204,-0.00011794,0.00040511,0.00001769 ,0.00018624,-0.00003442,-0.00003109,-0.00004369,0.01608016,-0.09235535 ,-0.17060400,0.00269904,-0.00800527,-0.00090223,-0.01234745,0.10381864 ,0.19917922,-0.00917815,0.00140395,0.00023163,0.00156899,-0.00835622,- 0.00290143,0.00022492,-0.00002904,0.00029171,0.00457054,0.00742443,-0. 00365210,0.00027332,-0.00001120,0.00041172,-0.02522261,0.00553266,0.00 083385,-0.00068729,-0.00016199,-0.00039448,-0.00048156,0.00068616,0.00 005400,0.00078661,0.00001177,0.00045984,0.00012615,-0.00006223,0.00007 354,-0.08512644,-0.06072451,0.08115351,0.00591813,-0.00206835,0.010296 88,0.00167076,-0.00114654,0.00699201,0.10424019,0.00259581,-0.00084679 ,-0.00000378,0.00001720,0.00235272,0.00066630,-0.00016727,-0.00004336, -0.00000234,-0.00144272,-0.00200512,0.00106185,-0.00008709,0.00002531, -0.00009807,0.00561421,-0.00055274,0.00009566,0.00013866,0.00041118,-0 .00018816,0.00082525,-0.00020293,0.00006757,-0.00028542,-0.00007347,-0 .00012587,-0.00015951,0.00000728,-0.00012565,-0.04626900,-0.06212252,0 .05272168,-0.02174545,-0.02974359,0.02216089,0.00384472,0.00570389,-0. 00731414,0.05804612,0.09036088,-0.00393191,0.00065168,-0.00024390,-0.0 0025230,-0.00313933,-0.00086788,0.00026284,0.00006430,-0.00004473,0.00 188345,0.00238706,-0.00146835,0.00014621,-0.00002920,0.00014380,-0.004 24405,0.00104648,0.00113880,-0.00073384,0.00013040,0.00050947,-0.00018 274,-0.00017742,0.00003871,0.00021930,-0.00003963,0.00030438,0.0001733 1,-0.00000757,0.00017194,0.07811765,0.05047114,-0.13168943,0.00846771, 0.01349649,0.00065772,0.01323617,0.00440903,-0.01971957,-0.09362999,-0 .06919954,0.15010636,-0.02610199,0.00305046,0.00077855,0.00209384,-0.0 0885354,-0.00369761,0.00027894,-0.00006839,0.00042215,0.00415867,0.007 71503,-0.00306781,0.00025808,-0.00006870,0.00027747,-0.00954426,0.0015 1780,0.00022129,0.00078304,-0.00029291,0.00047840,0.00018158,0.0000051 6,0.00010962,-0.00057139,0.00048739,-0.00031784,-0.00090951,-0.0004479 6,0.00003723,0.00950099,-0.01109800,0.00282394,-0.05027042,0.05740798, 0.05928873,0.00375863,-0.00161693,0.00124763,-0.00246201,0.00062458,-0 .00153294,0.06753772,0.00290487,0.00031241,-0.00035200,0.00007723,0.00 043221,0.00013219,0.00000409,0.00002010,-0.00003655,-0.00061519,-0.000 20171,0.00028476,0.00006900,-0.00007827,-0.00009030,0.00027460,-0.0004 7656,-0.00006773,0.00000093,-0.00006963,-0.00002237,0.00010331,-0.0000 4696,0.00009810,0.00018193,0.00029827,0.00030605,-0.00058956,0.0002265 2,-0.00008227,0.00856906,-0.03380143,-0.02388162,0.04292109,-0.0985603 4,-0.07630315,-0.00063666,-0.00281057,-0.00006586,0.00003379,-0.000441 82,-0.00007983,-0.05109011,0.12913786,-0.00433359,0.00036214,0.0011462 5,0.00101703,-0.00286583,-0.00142801,0.00014753,-0.00001718,0.00014331 ,0.00075644,0.00303025,-0.00090383,0.00022715,-0.00014400,-0.00004284, -0.00391606,0.00063264,-0.00024311,0.00021927,-0.00002682,0.00030346,0 .00016535,-0.00004531,0.00017068,-0.00073743,0.00011156,0.00050650,-0. 00010750,0.00022490,0.00003706,0.00360593,-0.01504161,0.00112570,0.057 30108,-0.07323629,-0.13010324,0.00189286,-0.00060844,0.00048124,-0.001 42199,0.00057346,0.00048441,-0.06594411,0.09576446,0.14803714,-0.01857 067,0.00181524,-0.00835854,0.00024701,-0.00757315,-0.00449119,0.000096 41,0.00001066,0.00013941,0.00393698,0.00694385,-0.00276737,0.00021513, -0.00007731,0.00012403,-0.00939022,0.00168420,0.00006782,0.00081637,-0 .00031977,0.00047515,0.00019969,-0.00002906,0.00013908,0.00053867,0.00 001950,0.00038637,-0.00037601,-0.00020270,-0.00062688,0.00758875,-0.01 964288,0.00732573,-0.03097917,-0.00641400,0.04046230,-0.00258933,0.000 83647,-0.00129225,0.00377860,-0.00154986,0.00200114,0.00130812,-0.0022 0856,0.01112796,0.04318125,0.00154832,0.00056709,0.00141894,0.00059544 ,0.00035725,0.00030537,0.00001424,0.00006668,-0.00004914,-0.00055806,- 0.00017950,0.00014492,0.00008209,-0.00006665,-0.00004858,0.00025852,-0 .00048228,-0.00004073,-0.00006390,-0.00000710,0.00000137,0.00008155,-0 .00005282,0.00009224,-0.00004859,-0.00001916,0.00013512,-0.00052857,0. 00015505,-0.00048634,-0.01152434,-0.02869829,0.02664122,-0.01857011,-0 .07599661,0.07368450,-0.00014312,-0.00047315,0.00025254,-0.00057865,-0 .00282873,0.00001622,0.00272804,0.00606022,-0.00871424,0.02670679,0.10 159830,-0.01308273,0.00129758,-0.00627873,0.00004657,-0.00392747,-0.00 177404,0.00009828,-0.00008557,0.00026545,0.00256131,0.00307549,-0.0016 6668,-0.00000223,0.00008007,0.00029137,-0.00379983,0.00069214,0.000254 79,0.00037766,-0.00014261,0.00018615,-0.00002418,0.00004061,-0.0000455 0,0.00037143,0.00012476,-0.00012186,-0.00038377,-0.00049585,-0.0001035 5,0.00522847,0.00711441,-0.00133915,0.04454131,0.08129268,-0.17271567, -0.00129629,0.00018286,0.00059092,0.00120265,-0.00029044,0.00047813,0. 00887673,0.00439623,-0.01971483,-0.04471411,-0.09335489,0.20169289||-0 .00001404,0.00001483,0.00000918,0.00001870,0.00000934,-0.00001381,0.00 000335,0.00000055,0.00000208,0.00002061,-0.00000278,-0.00002236,0.0000 0069,-0.00000082,-0.00000021,-0.00001616,-0.00003006,0.00002123,-0.000 00627,0.00000572,-0.00000029,-0.00000369,0.00000422,-0.00000334,-0.000 00146,0.00000379,-0.00000582,0.00000286,-0.00000121,0.00000317,-0.0000 2094,-0.00000994,-0.00000304,0.00000769,0.00001186,0.00000277,0.000011 28,-0.00000142,0.00000628,-0.00000042,-0.00000178,0.00000107,0.0000035 3,-0.00000005,0.00000082,-0.00000573,-0.00000226,0.00000227|||@ YOU CANNOT THROW TO THE GROUND THE LETTERS OF THE GREEK ALPHABET AND PICK UP THE ILIAD. - RUFUS CHOATE, 1799-1859 Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 02 15:32:29 2017.