Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8808. 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 20-Feb-2018 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 1\ ts2-PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.28336 0.66873 0.29513 C -1.22038 -0.7707 0.29344 H -1.87535 1.13535 1.08282 H -1.76878 -1.28926 1.08009 C 1.47474 0.73493 0.25329 H 1.90387 1.32955 -0.54267 H 1.23036 1.29842 1.14507 C -0.48993 1.413 -0.51445 H -0.0758 1.0382 -1.44437 H -0.42391 2.48862 -0.42017 C 1.52699 -0.61976 0.25206 H 1.33158 -1.20092 1.14497 H 2.00664 -1.17696 -0.54259 C -0.3636 -1.44056 -0.51733 H -0.20677 -2.50733 -0.42717 H 0.01144 -1.0295 -1.44887 Add virtual bond connecting atoms C8 and C5 Dist= 4.19D+00. Add virtual bond connecting atoms H9 and C5 Dist= 4.38D+00. Add virtual bond connecting atoms H9 and H6 Dist= 4.15D+00. Add virtual bond connecting atoms C14 and C11 Dist= 4.16D+00. Add virtual bond connecting atoms H16 and C11 Dist= 4.37D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4408 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0903 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.3561 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.0902 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.3565 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0823 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.0828 calculate D2E/DX2 analytically ! ! R8 R(5,8) 2.2157 calculate D2E/DX2 analytically ! ! R9 R(5,9) 2.3191 calculate D2E/DX2 analytically ! ! R10 R(5,11) 1.3557 calculate D2E/DX2 analytically ! ! R11 R(6,9) 2.1948 calculate D2E/DX2 analytically ! ! R12 R(8,9) 1.0848 calculate D2E/DX2 analytically ! ! R13 R(8,10) 1.0818 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0832 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0826 calculate D2E/DX2 analytically ! ! R16 R(11,14) 2.2 calculate D2E/DX2 analytically ! ! R17 R(11,16) 2.3147 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.082 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.0851 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 116.8831 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.4698 calculate D2E/DX2 analytically ! ! A3 A(3,1,8) 120.939 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 116.8964 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 121.4429 calculate D2E/DX2 analytically ! ! A6 A(4,2,14) 120.9383 calculate D2E/DX2 analytically ! ! A7 A(6,5,7) 114.1593 calculate D2E/DX2 analytically ! ! A8 A(6,5,8) 85.9063 calculate D2E/DX2 analytically ! ! A9 A(6,5,11) 122.2132 calculate D2E/DX2 analytically ! ! A10 A(7,5,8) 85.7561 calculate D2E/DX2 analytically ! ! A11 A(7,5,9) 112.5781 calculate D2E/DX2 analytically ! ! A12 A(7,5,11) 121.9679 calculate D2E/DX2 analytically ! ! A13 A(8,5,11) 109.8568 calculate D2E/DX2 analytically ! ! A14 A(9,5,11) 98.9619 calculate D2E/DX2 analytically ! ! A15 A(1,8,5) 98.2785 calculate D2E/DX2 analytically ! ! A16 A(1,8,9) 123.0607 calculate D2E/DX2 analytically ! ! A17 A(1,8,10) 121.9658 calculate D2E/DX2 analytically ! ! A18 A(5,8,10) 102.7079 calculate D2E/DX2 analytically ! ! A19 A(9,8,10) 113.2635 calculate D2E/DX2 analytically ! ! A20 A(6,9,8) 86.9212 calculate D2E/DX2 analytically ! ! A21 A(5,11,12) 121.9001 calculate D2E/DX2 analytically ! ! A22 A(5,11,13) 122.1441 calculate D2E/DX2 analytically ! ! A23 A(5,11,14) 109.8773 calculate D2E/DX2 analytically ! ! A24 A(5,11,16) 98.7609 calculate D2E/DX2 analytically ! ! A25 A(12,11,13) 114.1348 calculate D2E/DX2 analytically ! ! A26 A(12,11,14) 86.1629 calculate D2E/DX2 analytically ! ! A27 A(12,11,16) 113.1206 calculate D2E/DX2 analytically ! ! A28 A(13,11,14) 86.102 calculate D2E/DX2 analytically ! ! A29 A(13,11,16) 70.0988 calculate D2E/DX2 analytically ! ! A30 A(2,14,11) 98.5989 calculate D2E/DX2 analytically ! ! A31 A(2,14,15) 121.9117 calculate D2E/DX2 analytically ! ! A32 A(2,14,16) 122.98 calculate D2E/DX2 analytically ! ! A33 A(11,14,15) 102.3648 calculate D2E/DX2 analytically ! ! A34 A(15,14,16) 113.2616 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) -0.0275 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,14) -170.374 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,4) 170.4145 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,14) 0.068 calculate D2E/DX2 analytically ! ! D5 D(2,1,8,5) -60.2154 calculate D2E/DX2 analytically ! ! D6 D(2,1,8,9) 25.035 calculate D2E/DX2 analytically ! ! D7 D(2,1,8,10) -170.8758 calculate D2E/DX2 analytically ! ! D8 D(3,1,8,5) 109.8415 calculate D2E/DX2 analytically ! ! D9 D(3,1,8,9) -164.908 calculate D2E/DX2 analytically ! ! D10 D(3,1,8,10) -0.8189 calculate D2E/DX2 analytically ! ! D11 D(1,2,14,11) 60.6419 calculate D2E/DX2 analytically ! ! D12 D(1,2,14,15) 171.0862 calculate D2E/DX2 analytically ! ! D13 D(1,2,14,16) -25.4357 calculate D2E/DX2 analytically ! ! D14 D(4,2,14,11) -109.3169 calculate D2E/DX2 analytically ! ! D15 D(4,2,14,15) 1.1274 calculate D2E/DX2 analytically ! ! D16 D(4,2,14,16) 164.6055 calculate D2E/DX2 analytically ! ! D17 D(6,5,8,1) 174.7488 calculate D2E/DX2 analytically ! ! D18 D(6,5,8,10) -59.7139 calculate D2E/DX2 analytically ! ! D19 D(7,5,8,1) -70.621 calculate D2E/DX2 analytically ! ! D20 D(7,5,8,10) 54.9164 calculate D2E/DX2 analytically ! ! D21 D(11,5,8,1) 51.9036 calculate D2E/DX2 analytically ! ! D22 D(11,5,8,10) 177.441 calculate D2E/DX2 analytically ! ! D23 D(6,5,11,12) 164.1323 calculate D2E/DX2 analytically ! ! D24 D(6,5,11,13) 0.4036 calculate D2E/DX2 analytically ! ! D25 D(6,5,11,14) -97.749 calculate D2E/DX2 analytically ! ! D26 D(6,5,11,16) -71.5413 calculate D2E/DX2 analytically ! ! D27 D(7,5,11,12) -0.3232 calculate D2E/DX2 analytically ! ! D28 D(7,5,11,13) -164.0519 calculate D2E/DX2 analytically ! ! D29 D(7,5,11,14) 97.7955 calculate D2E/DX2 analytically ! ! D30 D(7,5,11,16) 124.0032 calculate D2E/DX2 analytically ! ! D31 D(8,5,11,12) -97.9454 calculate D2E/DX2 analytically ! ! D32 D(8,5,11,13) 98.3259 calculate D2E/DX2 analytically ! ! D33 D(8,5,11,14) 0.1733 calculate D2E/DX2 analytically ! ! D34 D(8,5,11,16) 26.381 calculate D2E/DX2 analytically ! ! D35 D(9,5,11,12) -124.1438 calculate D2E/DX2 analytically ! ! D36 D(9,5,11,13) 72.1276 calculate D2E/DX2 analytically ! ! D37 D(9,5,11,14) -26.025 calculate D2E/DX2 analytically ! ! D38 D(9,5,11,16) 0.1827 calculate D2E/DX2 analytically ! ! D39 D(8,6,9,5) -52.7863 calculate D2E/DX2 analytically ! ! D40 D(1,8,9,6) -117.3616 calculate D2E/DX2 analytically ! ! D41 D(10,8,9,6) 77.3026 calculate D2E/DX2 analytically ! ! D42 D(5,11,14,2) -52.2581 calculate D2E/DX2 analytically ! ! D43 D(5,11,14,15) -177.7415 calculate D2E/DX2 analytically ! ! D44 D(12,11,14,2) 70.3527 calculate D2E/DX2 analytically ! ! D45 D(12,11,14,15) -55.1306 calculate D2E/DX2 analytically ! ! D46 D(13,11,14,2) -175.1075 calculate D2E/DX2 analytically ! ! D47 D(13,11,14,15) 59.4091 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.283358 0.668728 0.295131 2 6 0 -1.220379 -0.770698 0.293441 3 1 0 -1.875352 1.135354 1.082819 4 1 0 -1.768778 -1.289256 1.080091 5 6 0 1.474737 0.734929 0.253289 6 1 0 1.903867 1.329551 -0.542667 7 1 0 1.230362 1.298418 1.145074 8 6 0 -0.489933 1.412997 -0.514448 9 1 0 -0.075799 1.038195 -1.444373 10 1 0 -0.423910 2.488619 -0.420170 11 6 0 1.526990 -0.619762 0.252059 12 1 0 1.331575 -1.200919 1.144974 13 1 0 2.006643 -1.176962 -0.542592 14 6 0 -0.363603 -1.440558 -0.517325 15 1 0 -0.206769 -2.507326 -0.427172 16 1 0 0.011436 -1.029498 -1.448865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440804 0.000000 3 H 1.090252 2.164519 0.000000 4 H 2.164601 1.090166 2.426953 0.000000 5 C 2.759207 3.087422 3.474415 3.911690 0.000000 6 H 3.361100 3.856298 4.118545 4.793727 1.082254 7 H 2.727215 3.318531 3.110615 3.961707 1.082829 8 C 1.356052 2.440238 2.132542 3.388240 2.215654 9 H 2.149553 2.757201 3.103954 3.828332 2.319092 10 H 2.135956 3.430270 2.489375 4.281564 2.670924 11 C 3.091944 2.751823 3.917464 3.463516 1.355699 12 H 3.325009 2.724457 3.968175 3.102290 2.136143 13 H 3.864254 3.358225 4.801942 4.110902 2.138148 14 C 2.440312 1.356510 3.388387 2.132873 2.950607 15 H 3.430464 2.136016 4.281747 2.489058 3.715199 16 H 2.757170 2.149413 3.828313 3.103587 2.855132 6 7 8 9 10 6 H 0.000000 7 H 1.817429 0.000000 8 C 2.395420 2.393022 0.000000 9 H 2.194776 2.911874 1.084778 0.000000 10 H 2.603265 2.569666 1.081762 1.809393 0.000000 11 C 2.138562 2.136558 2.964392 2.862802 3.730943 12 H 3.094984 2.501386 3.592232 3.701223 4.375396 13 H 2.508619 3.094889 3.597440 3.171229 4.399893 14 C 3.579884 3.578587 2.856351 2.662042 3.930841 15 H 4.380611 4.361306 3.931505 3.690877 5.000667 16 H 3.157151 3.692356 2.662759 2.069537 3.691190 11 12 13 14 15 11 C 0.000000 12 H 1.083156 0.000000 13 H 1.082594 1.817738 0.000000 14 C 2.200000 2.386272 2.384992 0.000000 15 H 2.651447 2.558289 2.585031 1.081997 0.000000 16 H 2.314720 2.915502 2.196344 1.085077 1.809819 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.283358 -0.668727 -0.295131 2 6 0 -1.220378 0.770699 -0.293441 3 1 0 -1.875353 -1.135353 -1.082819 4 1 0 -1.768777 1.289257 -1.080091 5 6 0 1.474737 -0.734930 -0.253289 6 1 0 1.903866 -1.329553 0.542667 7 1 0 1.230361 -1.298419 -1.145074 8 6 0 -0.489934 -1.412997 0.514448 9 1 0 -0.075800 -1.038195 1.444373 10 1 0 -0.423912 -2.488619 0.420170 11 6 0 1.526990 0.619761 -0.252059 12 1 0 1.331576 1.200918 -1.144974 13 1 0 2.006644 1.176960 0.542592 14 6 0 -0.363602 1.440558 0.517325 15 1 0 -0.206767 2.507326 0.427172 16 1 0 0.011437 1.029498 1.448865 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3355521 3.7643620 2.3992341 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 143.6022418442 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.108085447849 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 1.0051 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.61D-02 Max=1.17D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.52D-03 Max=3.03D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.39D-04 Max=4.76D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=7.45D-05 Max=6.68D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.24D-05 Max=1.23D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.40D-06 Max=2.18D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=4.74D-07 Max=3.73D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 42 RMS=7.14D-08 Max=7.95D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 4 RMS=1.47D-08 Max=1.25D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.10D-09 Max=9.52D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.05865 -0.95800 -0.93352 -0.80524 -0.75249 Alpha occ. eigenvalues -- -0.66050 -0.62071 -0.58875 -0.53686 -0.51521 Alpha occ. eigenvalues -- -0.50770 -0.46082 -0.45512 -0.43926 -0.42897 Alpha occ. eigenvalues -- -0.33602 -0.33337 Alpha virt. eigenvalues -- 0.01641 0.03830 0.09231 0.17654 0.19504 Alpha virt. eigenvalues -- 0.20991 0.21540 0.21697 0.21985 0.22172 Alpha virt. eigenvalues -- 0.22885 0.23606 0.23721 0.23872 0.24637 Alpha virt. eigenvalues -- 0.24644 0.24901 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.140138 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.142587 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.863060 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.862893 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.288508 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861565 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.854446 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.284188 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847073 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.861702 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.286950 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854556 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.861529 0.000000 0.000000 0.000000 14 C 0.000000 4.281737 0.000000 0.000000 15 H 0.000000 0.000000 0.861896 0.000000 16 H 0.000000 0.000000 0.000000 0.847173 Mulliken charges: 1 1 C -0.140138 2 C -0.142587 3 H 0.136940 4 H 0.137107 5 C -0.288508 6 H 0.138435 7 H 0.145554 8 C -0.284188 9 H 0.152927 10 H 0.138298 11 C -0.286950 12 H 0.145444 13 H 0.138471 14 C -0.281737 15 H 0.138104 16 H 0.152827 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.003198 2 C -0.005479 5 C -0.004520 8 C 0.007036 11 C -0.003034 14 C 0.009194 APT charges: 1 1 C -0.140138 2 C -0.142587 3 H 0.136940 4 H 0.137107 5 C -0.288508 6 H 0.138435 7 H 0.145554 8 C -0.284188 9 H 0.152927 10 H 0.138298 11 C -0.286950 12 H 0.145444 13 H 0.138471 14 C -0.281737 15 H 0.138104 16 H 0.152827 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.003198 2 C -0.005479 5 C -0.004520 8 C 0.007036 11 C -0.003034 14 C 0.009194 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3099 Y= -0.0021 Z= 0.1310 Tot= 0.3365 N-N= 1.436022418442D+02 E-N=-2.451820725612D+02 KE=-2.102387668832D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 39.321 0.621 56.759 12.631 -0.555 26.023 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 0.000005741 0.000003876 0.000004897 2 6 -0.000042979 0.000007978 0.000032475 3 1 0.000001512 -0.000003827 0.000001524 4 1 -0.000001028 0.000005957 0.000001389 5 6 0.017966975 -0.006203218 0.007033738 6 1 0.000010259 -0.000005258 -0.000002866 7 1 -0.000000606 -0.000007873 -0.000004339 8 6 -0.017978971 0.006207955 -0.007047724 9 1 -0.000000259 -0.000003653 0.000007226 10 1 -0.000004717 0.000008394 0.000005785 11 6 0.018140766 0.007860885 0.007399127 12 1 0.000009119 0.000019191 -0.000002154 13 1 0.000011812 0.000008807 -0.000011218 14 6 -0.018102466 -0.007891762 -0.007428961 15 1 -0.000014626 -0.000012250 0.000004105 16 1 -0.000000531 0.000004799 0.000006997 ------------------------------------------------------------------- Cartesian Forces: Max 0.018140766 RMS 0.005973936 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017188876 RMS 0.002575480 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 --- -0.01542 0.00169 0.00601 0.00845 0.01029 Eigenvalues --- 0.01163 0.01332 0.01501 0.01624 0.01877 Eigenvalues --- 0.02102 0.02286 0.02537 0.02641 0.03091 Eigenvalues --- 0.03382 0.04055 0.04324 0.04594 0.05440 Eigenvalues --- 0.05848 0.06013 0.06611 0.08112 0.09208 Eigenvalues --- 0.10756 0.10975 0.12141 0.21811 0.22661 Eigenvalues --- 0.25045 0.26078 0.26438 0.27091 0.27244 Eigenvalues --- 0.27346 0.27688 0.27913 0.40348 0.60557 Eigenvalues --- 0.61985 0.69735 Eigenvectors required to have negative eigenvalues: R16 R8 D13 D6 D16 1 0.52348 0.48591 0.24790 -0.21596 0.19406 D23 D28 D9 A20 D40 1 0.18436 -0.18024 -0.16665 0.15845 0.14035 RFO step: Lambda0=1.457450102D-02 Lambda=-4.07601202D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.608 Iteration 1 RMS(Cart)= 0.02620971 RMS(Int)= 0.00146678 Iteration 2 RMS(Cart)= 0.00114295 RMS(Int)= 0.00085858 Iteration 3 RMS(Cart)= 0.00000163 RMS(Int)= 0.00085857 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00085857 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72273 0.00106 0.00000 -0.03122 -0.03101 2.69172 R2 2.06028 0.00000 0.00000 -0.00107 -0.00107 2.05920 R3 2.56257 0.00071 0.00000 0.02289 0.02297 2.58554 R4 2.06012 0.00000 0.00000 -0.00110 -0.00110 2.05902 R5 2.56343 0.00045 0.00000 0.02279 0.02292 2.58635 R6 2.04516 -0.00116 0.00000 0.00019 0.00025 2.04542 R7 2.04625 -0.00001 0.00000 0.00109 0.00109 2.04734 R8 4.18698 0.01480 0.00000 -0.16103 -0.16121 4.02577 R9 4.38245 0.00385 0.00000 -0.01288 -0.01297 4.36948 R10 2.56190 -0.00106 0.00000 0.02678 0.02658 2.58848 R11 4.14752 0.00186 0.00000 0.07103 0.07084 4.21836 R12 2.04993 0.00002 0.00000 0.00004 0.00060 2.05054 R13 2.04423 0.00001 0.00000 0.00135 0.00135 2.04558 R14 2.04687 -0.00001 0.00000 0.00100 0.00100 2.04787 R15 2.04581 0.00001 0.00000 0.00072 0.00072 2.04653 R16 4.15740 0.01719 0.00000 -0.14778 -0.14769 4.00971 R17 4.37419 0.00359 0.00000 -0.00567 -0.00593 4.36826 R18 2.04468 0.00001 0.00000 0.00136 0.00136 2.04604 R19 2.05050 -0.00080 0.00000 -0.00013 0.00027 2.05077 A1 2.03999 -0.00004 0.00000 0.01652 0.01667 2.05666 A2 2.12005 0.00025 0.00000 -0.01300 -0.01360 2.10645 A3 2.11078 -0.00012 0.00000 -0.00731 -0.00716 2.10363 A4 2.04023 0.00013 0.00000 0.01662 0.01675 2.05698 A5 2.11958 -0.00008 0.00000 -0.01313 -0.01367 2.10591 A6 2.11077 0.00003 0.00000 -0.00730 -0.00716 2.10361 A7 1.99246 -0.00002 0.00000 0.00131 -0.00240 1.99006 A8 1.49935 -0.00076 0.00000 0.04569 0.04596 1.54531 A9 2.13302 0.00087 0.00000 -0.01216 -0.01313 2.11989 A10 1.49673 0.00073 0.00000 0.06252 0.06350 1.56023 A11 1.96486 -0.00020 0.00000 0.06808 0.06794 2.03280 A12 2.12874 -0.00069 0.00000 -0.01672 -0.01883 2.10992 A13 1.91736 -0.00056 0.00000 0.00203 0.00177 1.91914 A14 1.72721 0.00056 0.00000 -0.00154 -0.00071 1.72650 A15 1.71528 0.00327 0.00000 0.03566 0.03604 1.75133 A16 2.14781 0.00086 0.00000 -0.00939 -0.01239 2.13543 A17 2.12871 -0.00023 0.00000 -0.01303 -0.01342 2.11528 A18 1.79259 -0.00018 0.00000 -0.01558 -0.01585 1.77674 A19 1.97682 -0.00029 0.00000 -0.00026 -0.00138 1.97544 A20 1.51706 0.00515 0.00000 -0.06443 -0.06378 1.45328 A21 2.12756 -0.00065 0.00000 -0.01704 -0.01923 2.10833 A22 2.13182 0.00072 0.00000 -0.01282 -0.01433 2.11749 A23 1.91772 -0.00142 0.00000 0.00146 0.00113 1.91885 A24 1.72370 -0.00007 0.00000 -0.00167 -0.00062 1.72308 A25 1.99203 0.00000 0.00000 -0.00001 -0.00361 1.98842 A26 1.50383 0.00101 0.00000 0.06400 0.06502 1.56884 A27 1.97433 -0.00017 0.00000 0.06826 0.06812 2.04244 A28 1.50276 0.00026 0.00000 0.04855 0.04910 1.55186 A29 1.22346 0.00038 0.00000 0.04434 0.04421 1.26766 A30 1.72088 0.00324 0.00000 0.03218 0.03246 1.75334 A31 2.12776 -0.00006 0.00000 -0.01219 -0.01258 2.11518 A32 2.14641 0.00096 0.00000 -0.00873 -0.01074 2.13567 A33 1.78660 -0.00027 0.00000 -0.01274 -0.01285 1.77376 A34 1.97679 -0.00022 0.00000 -0.00182 -0.00362 1.97317 D1 -0.00048 0.00000 0.00000 -0.00098 -0.00096 -0.00144 D2 -2.97359 -0.00048 0.00000 0.02480 0.02482 -2.94877 D3 2.97429 0.00059 0.00000 -0.02693 -0.02696 2.94733 D4 0.00119 0.00011 0.00000 -0.00115 -0.00118 0.00000 D5 -1.05096 0.00109 0.00000 0.02143 0.02089 -1.03006 D6 0.43694 -0.00247 0.00000 0.12365 0.12325 0.56019 D7 -2.98235 -0.00095 0.00000 0.02013 0.02015 -2.96220 D8 1.91710 0.00172 0.00000 -0.00335 -0.00358 1.91352 D9 -2.87819 -0.00185 0.00000 0.09887 0.09878 -2.77941 D10 -0.01429 -0.00033 0.00000 -0.00465 -0.00433 -0.01862 D11 1.05840 -0.00159 0.00000 -0.02295 -0.02243 1.03597 D12 2.98602 0.00038 0.00000 -0.02038 -0.02022 2.96580 D13 -0.44394 0.00329 0.00000 -0.12028 -0.11991 -0.56384 D14 -1.90794 -0.00209 0.00000 0.00161 0.00178 -1.90616 D15 0.01968 -0.00012 0.00000 0.00419 0.00399 0.02367 D16 2.87291 0.00278 0.00000 -0.09572 -0.09570 2.77721 D17 3.04994 -0.00090 0.00000 -0.00160 -0.00154 3.04840 D18 -1.04220 0.00004 0.00000 -0.00738 -0.00793 -1.05013 D19 -1.23257 -0.00091 0.00000 -0.01256 -0.01169 -1.24426 D20 0.95847 0.00002 0.00000 -0.01834 -0.01808 0.94040 D21 0.90589 -0.00146 0.00000 -0.00638 -0.00609 0.89980 D22 3.09693 -0.00052 0.00000 -0.01216 -0.01247 3.08445 D23 2.86465 0.00078 0.00000 -0.12632 -0.12572 2.73892 D24 0.00704 0.00047 0.00000 0.00436 0.00433 0.01138 D25 -1.70604 0.00079 0.00000 -0.05227 -0.05190 -1.75795 D26 -1.24863 0.00010 0.00000 -0.04758 -0.04762 -1.29625 D27 -0.00564 0.00007 0.00000 0.00013 0.00014 -0.00550 D28 -2.86324 -0.00024 0.00000 0.13081 0.13020 -2.73304 D29 1.70685 0.00008 0.00000 0.07419 0.07397 1.78082 D30 2.16426 -0.00061 0.00000 0.07887 0.07825 2.24251 D31 -1.70947 -0.00017 0.00000 -0.07260 -0.07241 -1.78188 D32 1.71611 -0.00048 0.00000 0.05807 0.05765 1.77376 D33 0.00302 -0.00016 0.00000 0.00145 0.00141 0.00443 D34 0.46044 -0.00085 0.00000 0.00614 0.00569 0.46613 D35 -2.16672 0.00027 0.00000 -0.07869 -0.07792 -2.24464 D36 1.25886 -0.00004 0.00000 0.05199 0.05214 1.31100 D37 -0.45422 0.00028 0.00000 -0.00463 -0.00410 -0.45832 D38 0.00319 -0.00041 0.00000 0.00006 0.00018 0.00337 D39 -0.92130 -0.00132 0.00000 0.03866 0.04023 -0.88107 D40 -2.04835 0.00019 0.00000 -0.08412 -0.08371 -2.13206 D41 1.34918 -0.00120 0.00000 0.01301 0.01349 1.36268 D42 -0.91208 0.00155 0.00000 0.00382 0.00378 -0.90829 D43 -3.10217 0.00049 0.00000 0.00921 0.00967 -3.09251 D44 1.22789 0.00102 0.00000 0.01047 0.00978 1.23767 D45 -0.96221 -0.00004 0.00000 0.01585 0.01566 -0.94655 D46 -3.05620 0.00089 0.00000 -0.00139 -0.00077 -3.05698 D47 1.03689 -0.00017 0.00000 0.00399 0.00511 1.04199 Item Value Threshold Converged? Maximum Force 0.017189 0.000450 NO RMS Force 0.002575 0.000300 NO Maximum Displacement 0.086621 0.001800 NO RMS Displacement 0.026384 0.001200 NO Predicted change in Energy= 5.673395D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.295531 0.659454 0.292510 2 6 0 -1.234954 -0.763651 0.290071 3 1 0 -1.891236 1.142088 1.066856 4 1 0 -1.786106 -1.298010 1.063302 5 6 0 1.433406 0.741555 0.235558 6 1 0 1.906943 1.325375 -0.543212 7 1 0 1.254630 1.291210 1.151902 8 6 0 -0.456432 1.395502 -0.498780 9 1 0 -0.107059 1.040258 -1.462719 10 1 0 -0.378072 2.469270 -0.386375 11 6 0 1.486832 -0.627165 0.235573 12 1 0 1.356245 -1.187540 1.153886 13 1 0 2.014199 -1.170020 -0.539043 14 6 0 -0.335919 -1.422571 -0.504113 15 1 0 -0.168593 -2.486994 -0.397886 16 1 0 -0.020624 -1.036949 -1.468264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424395 0.000000 3 H 1.089684 2.160078 0.000000 4 H 2.160196 1.089585 2.442364 0.000000 5 C 2.730765 3.064109 3.450322 3.900032 0.000000 6 H 3.376051 3.863924 4.129416 4.806418 1.082389 7 H 2.764234 3.341143 3.150547 3.994745 1.083406 8 C 1.368208 2.426998 2.138714 3.385726 2.130348 9 H 2.153673 2.756539 3.097161 3.829815 2.312228 10 H 2.139638 3.412272 2.482531 4.275105 2.579389 11 C 3.065970 2.725751 3.902901 3.441990 1.369763 12 H 3.344439 2.764087 3.997609 3.145598 2.137917 13 H 3.872049 3.377805 4.814268 4.126283 2.142767 14 C 2.426992 1.368638 3.385916 2.139007 2.891551 15 H 3.412736 2.140168 4.275885 2.482962 3.659396 16 H 2.757443 2.154305 3.830694 3.097403 2.860120 6 7 8 9 10 6 H 0.000000 7 H 1.816615 0.000000 8 C 2.364832 2.379781 0.000000 9 H 2.232261 2.958617 1.085098 0.000000 10 H 2.560153 2.533740 1.082475 1.809430 0.000000 11 C 2.143692 2.138631 2.899436 2.864435 3.667778 12 H 3.081907 2.480833 3.562192 3.735099 4.330418 13 H 2.497703 3.081217 3.561958 3.199725 4.357832 14 C 3.547276 3.554833 2.820653 2.652702 3.893849 15 H 4.343170 4.324608 3.894458 3.684992 4.960702 16 H 3.186191 3.729862 2.654551 2.079012 3.686709 11 12 13 14 15 11 C 0.000000 12 H 1.083684 0.000000 13 H 1.082976 1.816375 0.000000 14 C 2.121845 2.380677 2.363907 0.000000 15 H 2.569176 2.534109 2.553219 1.082718 0.000000 16 H 2.311582 2.965488 2.240907 1.085220 1.808379 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.282136 -0.681720 -0.279431 2 6 0 -1.245709 0.742209 -0.278287 3 1 0 -1.877919 -1.174885 -1.047053 4 1 0 -1.814203 1.266647 -1.045733 5 6 0 1.448257 -0.717455 -0.252046 6 1 0 1.940052 -1.292661 0.521802 7 1 0 1.268919 -1.270645 -1.166151 8 6 0 -0.422135 -1.402919 0.503040 9 1 0 -0.068417 -1.041188 1.462974 10 1 0 -0.326777 -2.475274 0.390274 11 6 0 1.478433 0.651975 -0.253255 12 1 0 1.328406 1.209472 -1.170348 13 1 0 2.004871 1.204193 0.515352 14 6 0 -0.349436 1.416796 0.505803 15 1 0 -0.201369 2.483838 0.397290 16 1 0 -0.017209 1.037190 1.466650 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4112738 3.8518757 2.4458695 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 144.0843673607 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 1\ts2-PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999948 0.000194 -0.005538 -0.008514 Ang= 1.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112904755703 A.U. after 15 cycles NFock= 14 Conv=0.60D-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 -0.001499259 -0.005862559 0.003080155 2 6 -0.001900624 0.005676987 0.002972764 3 1 -0.000306772 -0.000139879 -0.000120634 4 1 -0.000361671 0.000108124 -0.000152670 5 6 0.006751060 0.002696569 0.003230761 6 1 0.000109636 0.000148077 -0.000407009 7 1 -0.000610276 0.000364946 0.000023349 8 6 -0.004369850 0.005464773 -0.005142623 9 1 -0.000144589 -0.000228738 -0.000478909 10 1 -0.000147535 0.000184946 -0.000170720 11 6 0.007758703 -0.001954867 0.003349528 12 1 -0.000771860 -0.000450886 -0.000063154 13 1 -0.000274513 -0.000182029 -0.000444961 14 6 -0.003853607 -0.006001313 -0.005153824 15 1 -0.000205282 -0.000187775 -0.000078647 16 1 -0.000173560 0.000363625 -0.000443406 ------------------------------------------------------------------- Cartesian Forces: Max 0.007758703 RMS 0.002832404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005772009 RMS 0.001266164 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 --- -0.03574 0.00169 0.00611 0.00845 0.01035 Eigenvalues --- 0.01181 0.01339 0.01504 0.01624 0.01877 Eigenvalues --- 0.02101 0.02279 0.02611 0.02661 0.03090 Eigenvalues --- 0.03381 0.04056 0.04375 0.04680 0.05435 Eigenvalues --- 0.05847 0.06092 0.06594 0.08089 0.09245 Eigenvalues --- 0.10751 0.10969 0.12136 0.21784 0.22642 Eigenvalues --- 0.25031 0.26078 0.26436 0.27088 0.27241 Eigenvalues --- 0.27341 0.27687 0.27912 0.40126 0.60548 Eigenvalues --- 0.61973 0.69356 Eigenvectors required to have negative eigenvalues: R16 R8 D13 D6 D16 1 0.53945 0.49939 0.23766 -0.20296 0.19935 D23 D9 A20 D28 R9 1 0.16957 -0.16794 0.16616 -0.16519 0.12872 RFO step: Lambda0=1.202640786D-03 Lambda=-5.94199076D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01343519 RMS(Int)= 0.00038555 Iteration 2 RMS(Cart)= 0.00027601 RMS(Int)= 0.00021602 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00021602 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69172 -0.00250 0.00000 -0.03133 -0.03131 2.66041 R2 2.05920 0.00002 0.00000 -0.00001 -0.00001 2.05920 R3 2.58554 0.00478 0.00000 0.02351 0.02352 2.60906 R4 2.05902 0.00002 0.00000 0.00010 0.00010 2.05911 R5 2.58635 0.00462 0.00000 0.02331 0.02332 2.60967 R6 2.04542 0.00011 0.00000 0.00105 0.00103 2.04644 R7 2.04734 0.00031 0.00000 0.00016 0.00016 2.04750 R8 4.02577 0.00493 0.00000 -0.07261 -0.07259 3.95319 R9 4.36948 0.00168 0.00000 0.03519 0.03490 4.40437 R10 2.58848 0.00514 0.00000 0.02595 0.02592 2.61440 R11 4.21836 0.00092 0.00000 0.09174 0.09185 4.31021 R12 2.05054 0.00013 0.00000 0.00074 0.00114 2.05168 R13 2.04558 0.00016 0.00000 -0.00016 -0.00016 2.04542 R14 2.04787 0.00027 0.00000 0.00000 0.00000 2.04787 R15 2.04653 0.00028 0.00000 0.00054 0.00054 2.04707 R16 4.00971 0.00577 0.00000 -0.06389 -0.06385 3.94586 R17 4.36826 0.00179 0.00000 0.03013 0.02994 4.39819 R18 2.04604 0.00015 0.00000 -0.00046 -0.00046 2.04558 R19 2.05077 -0.00007 0.00000 0.00115 0.00145 2.05222 A1 2.05666 -0.00039 0.00000 0.01113 0.01114 2.06781 A2 2.10645 0.00060 0.00000 -0.00235 -0.00238 2.10407 A3 2.10363 -0.00009 0.00000 -0.00777 -0.00776 2.09587 A4 2.05698 -0.00038 0.00000 0.01099 0.01101 2.06799 A5 2.10591 0.00058 0.00000 -0.00192 -0.00196 2.10394 A6 2.10361 -0.00007 0.00000 -0.00783 -0.00782 2.09579 A7 1.99006 -0.00008 0.00000 0.00046 -0.00030 1.98976 A8 1.54531 -0.00027 0.00000 0.02836 0.02834 1.57365 A9 2.11989 0.00042 0.00000 -0.01249 -0.01278 2.10711 A10 1.56023 0.00009 0.00000 0.02469 0.02504 1.58526 A11 2.03280 -0.00020 0.00000 0.02347 0.02328 2.05608 A12 2.10992 -0.00012 0.00000 -0.00686 -0.00729 2.10262 A13 1.91914 -0.00041 0.00000 -0.00080 -0.00083 1.91830 A14 1.72650 0.00003 0.00000 -0.00370 -0.00341 1.72309 A15 1.75133 0.00051 0.00000 -0.00360 -0.00363 1.74770 A16 2.13543 0.00023 0.00000 -0.01079 -0.01132 2.12411 A17 2.11528 0.00018 0.00000 -0.00777 -0.00795 2.10733 A18 1.77674 0.00011 0.00000 0.00118 0.00111 1.77784 A19 1.97544 -0.00016 0.00000 0.00156 0.00089 1.97633 A20 1.45328 0.00160 0.00000 -0.04879 -0.04866 1.40462 A21 2.10833 -0.00008 0.00000 -0.00608 -0.00639 2.10194 A22 2.11749 0.00039 0.00000 -0.01110 -0.01129 2.10620 A23 1.91885 -0.00062 0.00000 0.00179 0.00178 1.92063 A24 1.72308 -0.00017 0.00000 -0.00071 -0.00054 1.72254 A25 1.98842 -0.00009 0.00000 0.00148 0.00103 1.98945 A26 1.56884 0.00009 0.00000 0.01826 0.01853 1.58737 A27 2.04244 -0.00025 0.00000 0.01726 0.01712 2.05957 A28 1.55186 0.00002 0.00000 0.02169 0.02165 1.57351 A29 1.26766 0.00007 0.00000 0.02265 0.02286 1.29052 A30 1.75334 0.00044 0.00000 -0.00517 -0.00519 1.74815 A31 2.11518 0.00022 0.00000 -0.00789 -0.00804 2.10714 A32 2.13567 0.00013 0.00000 -0.01158 -0.01202 2.12365 A33 1.77376 0.00019 0.00000 0.00680 0.00678 1.78054 A34 1.97317 0.00001 0.00000 0.00313 0.00249 1.97565 D1 -0.00144 0.00002 0.00000 0.00333 0.00333 0.00188 D2 -2.94877 -0.00068 0.00000 -0.00299 -0.00305 -2.95182 D3 2.94733 0.00069 0.00000 0.00837 0.00841 2.95574 D4 0.00000 0.00000 0.00000 0.00205 0.00203 0.00204 D5 -1.03006 -0.00003 0.00000 -0.00729 -0.00736 -1.03742 D6 0.56019 -0.00140 0.00000 0.05142 0.05140 0.61160 D7 -2.96220 -0.00061 0.00000 -0.00289 -0.00283 -2.96503 D8 1.91352 0.00063 0.00000 -0.00002 -0.00009 1.91342 D9 -2.77941 -0.00074 0.00000 0.05870 0.05867 -2.72074 D10 -0.01862 0.00005 0.00000 0.00439 0.00443 -0.01419 D11 1.03597 -0.00013 0.00000 0.00088 0.00089 1.03686 D12 2.96580 0.00052 0.00000 0.00228 0.00224 2.96804 D13 -0.56384 0.00166 0.00000 -0.04857 -0.04853 -0.61238 D14 -1.90616 -0.00081 0.00000 -0.00772 -0.00770 -1.91386 D15 0.02367 -0.00016 0.00000 -0.00632 -0.00635 0.01732 D16 2.77721 0.00098 0.00000 -0.05717 -0.05712 2.72009 D17 3.04840 -0.00043 0.00000 0.00482 0.00474 3.05314 D18 -1.05013 0.00001 0.00000 -0.00456 -0.00487 -1.05500 D19 -1.24426 -0.00051 0.00000 0.00383 0.00406 -1.24020 D20 0.94040 -0.00007 0.00000 -0.00556 -0.00554 0.93485 D21 0.89980 -0.00069 0.00000 0.00670 0.00676 0.90656 D22 3.08445 -0.00025 0.00000 -0.00269 -0.00284 3.08161 D23 2.73892 0.00073 0.00000 -0.05198 -0.05185 2.68708 D24 0.01138 0.00015 0.00000 -0.00733 -0.00731 0.00407 D25 -1.75795 0.00037 0.00000 -0.03065 -0.03036 -1.78831 D26 -1.29625 0.00018 0.00000 -0.03348 -0.03361 -1.32986 D27 -0.00550 0.00008 0.00000 0.00469 0.00467 -0.00082 D28 -2.73304 -0.00050 0.00000 0.04935 0.04921 -2.68383 D29 1.78082 -0.00028 0.00000 0.02603 0.02616 1.80697 D30 2.24251 -0.00047 0.00000 0.02320 0.02291 2.26542 D31 -1.78188 0.00031 0.00000 -0.02262 -0.02281 -1.80469 D32 1.77376 -0.00027 0.00000 0.02204 0.02174 1.79549 D33 0.00443 -0.00005 0.00000 -0.00128 -0.00132 0.00311 D34 0.46613 -0.00025 0.00000 -0.00411 -0.00457 0.46156 D35 -2.24464 0.00040 0.00000 -0.01900 -0.01868 -2.26332 D36 1.31100 -0.00018 0.00000 0.02566 0.02586 1.33686 D37 -0.45832 0.00004 0.00000 0.00234 0.00280 -0.45552 D38 0.00337 -0.00015 0.00000 -0.00049 -0.00045 0.00292 D39 -0.88107 -0.00035 0.00000 0.02369 0.02366 -0.85741 D40 -2.13206 0.00059 0.00000 -0.02467 -0.02465 -2.15671 D41 1.36268 -0.00020 0.00000 0.02732 0.02740 1.39007 D42 -0.90829 0.00075 0.00000 -0.00316 -0.00321 -0.91150 D43 -3.09251 0.00027 0.00000 0.00486 0.00501 -3.08749 D44 1.23767 0.00055 0.00000 -0.00149 -0.00162 1.23604 D45 -0.94655 0.00007 0.00000 0.00653 0.00660 -0.93995 D46 -3.05698 0.00045 0.00000 -0.00063 -0.00060 -3.05758 D47 1.04199 -0.00002 0.00000 0.00739 0.00762 1.04961 Item Value Threshold Converged? Maximum Force 0.005772 0.000450 NO RMS Force 0.001266 0.000300 NO Maximum Displacement 0.052400 0.001800 NO RMS Displacement 0.013442 0.001200 NO Predicted change in Energy= 3.176313D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.286631 0.650538 0.299500 2 6 0 -1.228315 -0.756079 0.296407 3 1 0 -1.881959 1.144178 1.067164 4 1 0 -1.781957 -1.300873 1.060597 5 6 0 1.412422 0.749935 0.234603 6 1 0 1.918714 1.324004 -0.531460 7 1 0 1.251100 1.293110 1.158119 8 6 0 -0.438527 1.389928 -0.500647 9 1 0 -0.134788 1.043159 -1.483622 10 1 0 -0.364723 2.463583 -0.384968 11 6 0 1.467119 -0.632464 0.234130 12 1 0 1.349901 -1.186753 1.157923 13 1 0 2.020700 -1.163398 -0.530795 14 6 0 -0.320165 -1.419147 -0.505282 15 1 0 -0.159999 -2.484099 -0.395865 16 1 0 -0.045162 -1.043809 -1.486538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407829 0.000000 3 H 1.089680 2.152276 0.000000 4 H 2.152352 1.089636 2.447104 0.000000 5 C 2.701663 3.040623 3.420751 3.884859 0.000000 6 H 3.379096 3.862111 4.127112 4.808283 1.082931 7 H 2.755033 3.330049 3.137916 3.992204 1.083489 8 C 1.380657 2.421653 2.145209 3.388612 2.091937 9 H 2.158800 2.757092 3.093432 3.831540 2.330694 10 H 2.146053 3.402394 2.480226 4.274264 2.545330 11 C 3.038669 2.698986 3.881589 3.418525 1.383480 12 H 3.326234 2.752252 3.985775 3.135447 2.146437 13 H 3.862408 3.377317 4.807195 4.124515 2.148645 14 C 2.421844 1.380979 3.388572 2.145414 2.873012 15 H 3.402761 2.146298 4.274341 2.480333 3.650886 16 H 2.757171 2.159058 3.831776 3.093611 2.881735 6 7 8 9 10 6 H 0.000000 7 H 1.816960 0.000000 8 C 2.358364 2.369751 0.000000 9 H 2.280867 2.993652 1.085700 0.000000 10 H 2.556205 2.522303 1.082388 1.810391 0.000000 11 C 2.148915 2.146685 2.874275 2.885219 3.650265 12 H 3.079199 2.481831 3.548044 3.762256 4.318033 13 H 2.489492 3.078823 3.545163 3.228451 4.343558 14 C 3.540924 3.548537 2.811571 2.656024 3.884849 15 H 4.340631 4.321270 3.885439 3.691259 4.951927 16 H 3.221106 3.759747 2.655144 2.088893 3.690173 11 12 13 14 15 11 C 0.000000 12 H 1.083684 0.000000 13 H 1.083260 1.817219 0.000000 14 C 2.088057 2.368412 2.354932 0.000000 15 H 2.544201 2.525304 2.553018 1.082473 0.000000 16 H 2.327424 2.993294 2.279371 1.085988 1.810301 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.260110 -0.700687 -0.281700 2 6 0 -1.256555 0.707137 -0.280645 3 1 0 -1.846200 -1.218202 -1.040698 4 1 0 -1.841368 1.228895 -1.037657 5 6 0 1.441402 -0.694895 -0.253703 6 1 0 1.980072 -1.247746 0.505856 7 1 0 1.288748 -1.245242 -1.174444 8 6 0 -0.373018 -1.405384 0.507403 9 1 0 -0.069610 -1.045670 1.485817 10 1 0 -0.259063 -2.475517 0.391670 11 6 0 1.442248 0.688584 -0.255199 12 1 0 1.290936 1.236586 -1.177787 13 1 0 1.985136 1.241737 0.501601 14 6 0 -0.364039 1.406172 0.507939 15 1 0 -0.246958 2.476394 0.395400 16 1 0 -0.061259 1.043207 1.485666 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4170731 3.9105436 2.4769722 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 144.2824489362 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 1\ts2-PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999940 0.000341 -0.001508 -0.010824 Ang= 1.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112542965131 A.U. after 15 cycles NFock= 14 Conv=0.27D-08 -V/T= 1.0053 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 -0.003430000 -0.006092812 0.003607053 2 6 -0.003855051 0.005684502 0.003552549 3 1 -0.000415806 0.000026235 -0.000286031 4 1 -0.000390806 -0.000059858 -0.000268123 5 6 -0.006063549 0.008330600 -0.002353980 6 1 0.000743112 0.000009864 0.000022917 7 1 0.000436058 0.000004418 0.000433060 8 6 0.009311364 0.001439893 -0.000744499 9 1 -0.000581629 0.000014525 -0.000456055 10 1 -0.000264730 0.000194766 -0.000236620 11 6 -0.004963135 -0.008909001 -0.002314913 12 1 0.000447976 0.000040266 0.000399908 13 1 0.000694369 0.000070993 0.000085779 14 6 0.009184845 -0.000481378 -0.000856974 15 1 -0.000179035 -0.000162607 -0.000157724 16 1 -0.000673983 -0.000110406 -0.000426347 ------------------------------------------------------------------- Cartesian Forces: Max 0.009311364 RMS 0.003294983 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006789090 RMS 0.001317878 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.07863 0.00174 0.00762 0.00876 0.01051 Eigenvalues --- 0.01282 0.01401 0.01511 0.01673 0.01900 Eigenvalues --- 0.02100 0.02317 0.02626 0.02815 0.03196 Eigenvalues --- 0.03370 0.04072 0.04398 0.04778 0.05433 Eigenvalues --- 0.05839 0.06231 0.06582 0.08073 0.09253 Eigenvalues --- 0.10749 0.10972 0.12131 0.21736 0.22607 Eigenvalues --- 0.25008 0.26077 0.26433 0.27082 0.27237 Eigenvalues --- 0.27330 0.27686 0.27908 0.39578 0.60541 Eigenvalues --- 0.61942 0.68176 Eigenvectors required to have negative eigenvalues: R16 R8 D13 D16 D6 1 0.54365 0.50494 0.22522 0.20747 -0.19133 A20 D9 D23 D28 R1 1 0.18204 -0.17494 0.15251 -0.14401 0.13526 RFO step: Lambda0=9.734468420D-04 Lambda=-2.67479994D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00794850 RMS(Int)= 0.00009359 Iteration 2 RMS(Cart)= 0.00007370 RMS(Int)= 0.00005226 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005226 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66041 -0.00285 0.00000 0.00613 0.00613 2.66654 R2 2.05920 0.00004 0.00000 0.00020 0.00020 2.05940 R3 2.60906 0.00605 0.00000 -0.00287 -0.00286 2.60620 R4 2.05911 0.00004 0.00000 0.00021 0.00021 2.05932 R5 2.60967 0.00598 0.00000 -0.00293 -0.00294 2.60673 R6 2.04644 0.00055 0.00000 -0.00014 -0.00016 2.04628 R7 2.04750 0.00031 0.00000 -0.00033 -0.00033 2.04717 R8 3.95319 -0.00395 0.00000 0.05023 0.05026 4.00344 R9 4.40437 -0.00104 0.00000 0.00091 0.00087 4.40525 R10 2.61440 0.00679 0.00000 -0.00411 -0.00411 2.61029 R11 4.31021 -0.00015 0.00000 -0.01781 -0.01783 4.29238 R12 2.05168 0.00031 0.00000 -0.00047 -0.00038 2.05129 R13 2.04542 0.00015 0.00000 -0.00087 -0.00087 2.04455 R14 2.04787 0.00027 0.00000 -0.00043 -0.00043 2.04743 R15 2.04707 0.00026 0.00000 -0.00057 -0.00057 2.04649 R16 3.94586 -0.00439 0.00000 0.05036 0.05037 3.99623 R17 4.39819 -0.00065 0.00000 0.00855 0.00851 4.40670 R18 2.04558 0.00012 0.00000 -0.00089 -0.00089 2.04469 R19 2.05222 0.00039 0.00000 -0.00069 -0.00064 2.05158 A1 2.06781 -0.00009 0.00000 -0.00307 -0.00309 2.06472 A2 2.10407 0.00011 0.00000 0.00390 0.00389 2.10796 A3 2.09587 0.00001 0.00000 0.00082 0.00081 2.09667 A4 2.06799 -0.00014 0.00000 -0.00319 -0.00320 2.06479 A5 2.10394 0.00018 0.00000 0.00391 0.00388 2.10782 A6 2.09579 -0.00002 0.00000 0.00088 0.00087 2.09666 A7 1.98976 0.00009 0.00000 0.00384 0.00364 1.99340 A8 1.57365 0.00037 0.00000 -0.01052 -0.01052 1.56313 A9 2.10711 -0.00027 0.00000 0.00330 0.00324 2.11034 A10 1.58526 0.00006 0.00000 -0.01570 -0.01563 1.56963 A11 2.05608 0.00032 0.00000 -0.01568 -0.01574 2.04034 A12 2.10262 0.00001 0.00000 0.00395 0.00383 2.10645 A13 1.91830 0.00001 0.00000 0.00013 0.00013 1.91843 A14 1.72309 -0.00027 0.00000 -0.00015 -0.00007 1.72302 A15 1.74770 -0.00055 0.00000 -0.00422 -0.00425 1.74345 A16 2.12411 -0.00051 0.00000 0.00221 0.00204 2.12615 A17 2.10733 0.00013 0.00000 0.00411 0.00408 2.11142 A18 1.77784 0.00017 0.00000 0.00604 0.00603 1.78388 A19 1.97633 0.00004 0.00000 0.00228 0.00222 1.97854 A20 1.40462 -0.00130 0.00000 0.02119 0.02126 1.42588 A21 2.10194 0.00001 0.00000 0.00411 0.00398 2.10592 A22 2.10620 -0.00022 0.00000 0.00395 0.00386 2.11006 A23 1.92063 -0.00001 0.00000 -0.00270 -0.00271 1.91792 A24 1.72254 -0.00029 0.00000 -0.00214 -0.00207 1.72047 A25 1.98945 0.00007 0.00000 0.00333 0.00316 1.99261 A26 1.58737 0.00008 0.00000 -0.01476 -0.01470 1.57267 A27 2.05957 0.00032 0.00000 -0.01566 -0.01569 2.04387 A28 1.57351 0.00028 0.00000 -0.00891 -0.00890 1.56461 A29 1.29052 0.00027 0.00000 -0.00712 -0.00711 1.28341 A30 1.74815 -0.00049 0.00000 -0.00401 -0.00402 1.74412 A31 2.10714 0.00003 0.00000 0.00393 0.00390 2.11104 A32 2.12365 -0.00055 0.00000 0.00155 0.00144 2.12508 A33 1.78054 0.00012 0.00000 0.00207 0.00207 1.78261 A34 1.97565 0.00001 0.00000 0.00309 0.00298 1.97864 D1 0.00188 -0.00002 0.00000 -0.00258 -0.00258 -0.00070 D2 -2.95182 -0.00015 0.00000 -0.01222 -0.01222 -2.96404 D3 2.95574 0.00009 0.00000 0.00740 0.00740 2.96314 D4 0.00204 -0.00004 0.00000 -0.00223 -0.00223 -0.00020 D5 -1.03742 -0.00025 0.00000 -0.00086 -0.00091 -1.03833 D6 0.61160 0.00080 0.00000 -0.03121 -0.03121 0.58039 D7 -2.96503 -0.00012 0.00000 -0.00705 -0.00706 -2.97209 D8 1.91342 -0.00014 0.00000 0.00888 0.00885 1.92227 D9 -2.72074 0.00090 0.00000 -0.02147 -0.02145 -2.74220 D10 -0.01419 -0.00002 0.00000 0.00269 0.00270 -0.01149 D11 1.03686 0.00043 0.00000 0.00463 0.00467 1.04153 D12 2.96804 0.00024 0.00000 0.00600 0.00600 2.97404 D13 -0.61238 -0.00114 0.00000 0.03003 0.03003 -0.58234 D14 -1.91386 0.00031 0.00000 -0.00473 -0.00471 -1.91857 D15 0.01732 0.00013 0.00000 -0.00336 -0.00338 0.01395 D16 2.72009 -0.00125 0.00000 0.02067 0.02065 2.74075 D17 3.05314 -0.00001 0.00000 -0.00232 -0.00231 3.05083 D18 -1.05500 -0.00002 0.00000 0.00273 0.00269 -1.05231 D19 -1.24020 0.00008 0.00000 0.00120 0.00126 -1.23894 D20 0.93485 0.00007 0.00000 0.00625 0.00626 0.94111 D21 0.90656 0.00012 0.00000 -0.00138 -0.00134 0.90522 D22 3.08161 0.00011 0.00000 0.00367 0.00366 3.08527 D23 2.68708 -0.00041 0.00000 0.02953 0.02955 2.71663 D24 0.00407 -0.00008 0.00000 -0.00013 -0.00014 0.00394 D25 -1.78831 -0.00032 0.00000 0.01104 0.01107 -1.77724 D26 -1.32986 -0.00023 0.00000 0.00932 0.00930 -1.32056 D27 -0.00082 0.00001 0.00000 0.00015 0.00015 -0.00067 D28 -2.68383 0.00035 0.00000 -0.02951 -0.02954 -2.71336 D29 1.80697 0.00011 0.00000 -0.01834 -0.01833 1.78864 D30 2.26542 0.00020 0.00000 -0.02006 -0.02010 2.24532 D31 -1.80469 -0.00008 0.00000 0.01795 0.01793 -1.78676 D32 1.79549 0.00026 0.00000 -0.01171 -0.01176 1.78373 D33 0.00311 0.00002 0.00000 -0.00054 -0.00056 0.00256 D34 0.46156 0.00011 0.00000 -0.00226 -0.00232 0.45924 D35 -2.26332 -0.00018 0.00000 0.01871 0.01878 -2.24454 D36 1.33686 0.00015 0.00000 -0.01094 -0.01090 1.32595 D37 -0.45552 -0.00009 0.00000 0.00022 0.00030 -0.45522 D38 0.00292 0.00000 0.00000 -0.00149 -0.00147 0.00146 D39 -0.85741 0.00044 0.00000 -0.01301 -0.01292 -0.87033 D40 -2.15671 -0.00040 0.00000 0.01913 0.01910 -2.13761 D41 1.39007 0.00042 0.00000 -0.00380 -0.00380 1.38627 D42 -0.91150 -0.00017 0.00000 0.00158 0.00155 -0.90995 D43 -3.08749 -0.00006 0.00000 -0.00191 -0.00189 -3.08938 D44 1.23604 -0.00013 0.00000 -0.00120 -0.00122 1.23482 D45 -0.93995 -0.00001 0.00000 -0.00468 -0.00467 -0.94462 D46 -3.05758 -0.00005 0.00000 0.00181 0.00182 -3.05576 D47 1.04961 0.00007 0.00000 -0.00168 -0.00162 1.04799 Item Value Threshold Converged? Maximum Force 0.006789 0.000450 NO RMS Force 0.001318 0.000300 NO Maximum Displacement 0.031578 0.001800 NO RMS Displacement 0.007950 0.001200 NO Predicted change in Energy= 3.585529D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.288723 0.652508 0.300388 2 6 0 -1.229370 -0.757313 0.298041 3 1 0 -1.888749 1.143083 1.066510 4 1 0 -1.785353 -1.299151 1.062792 5 6 0 1.428075 0.748619 0.237998 6 1 0 1.922016 1.325767 -0.533674 7 1 0 1.252279 1.294387 1.157132 8 6 0 -0.448579 1.395543 -0.502163 9 1 0 -0.125114 1.040612 -1.475662 10 1 0 -0.379809 2.469706 -0.392555 11 6 0 1.483830 -0.631559 0.237226 12 1 0 1.353204 -1.190302 1.156257 13 1 0 2.025846 -1.165790 -0.533235 14 6 0 -0.329769 -1.424410 -0.507258 15 1 0 -0.172390 -2.489743 -0.402231 16 1 0 -0.039664 -1.040146 -1.480300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411072 0.000000 3 H 1.089788 2.153330 0.000000 4 H 2.153340 1.089746 2.444424 0.000000 5 C 2.719213 3.055070 3.441418 3.898687 0.000000 6 H 3.384935 3.868102 4.137136 4.814923 1.082846 7 H 2.757301 3.332581 3.145976 3.995315 1.083317 8 C 1.379142 2.425851 2.144426 3.390785 2.118532 9 H 2.158464 2.756436 3.095731 3.830748 2.331156 10 H 2.146743 3.407687 2.483083 4.277601 2.574525 11 C 3.056120 2.716794 3.900174 3.437265 1.381304 12 H 3.332902 2.755668 3.995372 3.141834 2.146677 13 H 3.871370 3.384421 4.818105 4.134044 2.148742 14 C 2.426000 1.379423 3.391045 2.144637 2.892660 15 H 3.407876 2.146836 4.277910 2.483033 3.668565 16 H 2.756098 2.158215 3.830384 3.095452 2.882098 6 7 8 9 10 6 H 0.000000 7 H 1.818890 0.000000 8 C 2.371831 2.378321 0.000000 9 H 2.271431 2.982151 1.085498 0.000000 10 H 2.574278 2.539019 1.081929 1.811161 0.000000 11 C 2.148818 2.146884 2.896557 2.884240 3.672549 12 H 3.083832 2.486737 3.561372 3.753585 4.335644 13 H 2.493720 3.083540 3.561484 3.222268 4.361628 14 C 3.554534 3.558782 2.822460 2.656318 3.896127 15 H 4.354530 4.333698 3.896372 3.690243 4.963794 16 H 3.215873 3.751694 2.656416 2.082517 3.690251 11 12 13 14 15 11 C 0.000000 12 H 1.083455 0.000000 13 H 1.082956 1.818635 0.000000 14 C 2.114713 2.377917 2.369912 0.000000 15 H 2.569984 2.538675 2.569485 1.082004 0.000000 16 H 2.331925 2.985642 2.275753 1.085647 1.811402 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.269082 -0.690643 -0.285168 2 6 0 -1.251247 0.720316 -0.284578 3 1 0 -1.862967 -1.199512 -1.044109 4 1 0 -1.831495 1.244709 -1.043440 5 6 0 1.449897 -0.706671 -0.253288 6 1 0 1.969253 -1.268178 0.513221 7 1 0 1.279939 -1.258391 -1.169964 8 6 0 -0.398464 -1.407739 0.508449 9 1 0 -0.074681 -1.042367 1.477972 10 1 0 -0.299328 -2.479533 0.398903 11 6 0 1.464991 0.674550 -0.254209 12 1 0 1.307658 1.228191 -1.172143 13 1 0 1.999658 1.225354 0.509690 14 6 0 -0.362695 1.414493 0.510029 15 1 0 -0.237943 2.483881 0.402416 16 1 0 -0.050493 1.040009 1.480040 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3975217 3.8636544 2.4534451 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 144.0294559988 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 1\ts2-PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.000130 0.001505 0.004689 Ang= -0.56 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112859391887 A.U. after 14 cycles NFock= 13 Conv=0.42D-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 -0.000013040 0.000613557 -0.000008807 2 6 0.000053350 -0.000658564 -0.000052767 3 1 0.000036066 0.000011074 0.000035178 4 1 0.000021090 -0.000012152 0.000022075 5 6 0.000565752 -0.000265978 0.000245392 6 1 -0.000093839 -0.000002085 0.000023768 7 1 -0.000079729 -0.000011705 -0.000056153 8 6 -0.000463528 0.000060078 -0.000259259 9 1 -0.000027619 -0.000008566 -0.000007373 10 1 0.000086670 -0.000042966 0.000037048 11 6 0.000608616 0.000350699 0.000258816 12 1 -0.000091995 0.000013817 -0.000063352 13 1 -0.000156695 -0.000000255 -0.000023717 14 6 -0.000572645 -0.000089409 -0.000224387 15 1 0.000082229 0.000053465 0.000029697 16 1 0.000045316 -0.000011011 0.000043841 ------------------------------------------------------------------- Cartesian Forces: Max 0.000658564 RMS 0.000232118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000543003 RMS 0.000086914 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 --- -0.08700 0.00175 0.00785 0.00917 0.01052 Eigenvalues --- 0.01304 0.01438 0.01518 0.01694 0.01896 Eigenvalues --- 0.02102 0.02403 0.02630 0.02848 0.03289 Eigenvalues --- 0.03420 0.04103 0.04393 0.04736 0.05440 Eigenvalues --- 0.05846 0.06197 0.06592 0.08084 0.09214 Eigenvalues --- 0.10752 0.10974 0.12133 0.21761 0.22624 Eigenvalues --- 0.25015 0.26077 0.26433 0.27085 0.27238 Eigenvalues --- 0.27327 0.27687 0.27907 0.39490 0.60545 Eigenvalues --- 0.61937 0.67975 Eigenvectors required to have negative eigenvalues: R16 R8 D13 D16 D6 1 0.54864 0.50517 0.22135 0.20708 -0.18666 A20 D9 D23 R1 D28 1 0.18405 -0.17287 0.15021 0.14512 -0.14120 RFO step: Lambda0=4.753658533D-06 Lambda=-3.43186447D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00166893 RMS(Int)= 0.00000252 Iteration 2 RMS(Cart)= 0.00000195 RMS(Int)= 0.00000142 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000142 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66654 0.00054 0.00000 0.00023 0.00023 2.66677 R2 2.05940 0.00001 0.00000 -0.00022 -0.00022 2.05918 R3 2.60620 -0.00005 0.00000 0.00102 0.00102 2.60722 R4 2.05932 0.00001 0.00000 -0.00019 -0.00019 2.05913 R5 2.60673 -0.00012 0.00000 0.00077 0.00077 2.60750 R6 2.04628 -0.00009 0.00000 -0.00016 -0.00016 2.04612 R7 2.04717 -0.00004 0.00000 -0.00004 -0.00004 2.04713 R8 4.00344 0.00031 0.00000 -0.00544 -0.00544 3.99800 R9 4.40525 0.00012 0.00000 0.00349 0.00349 4.40874 R10 2.61029 -0.00019 0.00000 0.00086 0.00086 2.61114 R11 4.29238 0.00003 0.00000 0.00573 0.00573 4.29812 R12 2.05129 -0.00003 0.00000 0.00008 0.00009 2.05138 R13 2.04455 -0.00003 0.00000 -0.00009 -0.00009 2.04446 R14 2.04743 -0.00005 0.00000 -0.00015 -0.00015 2.04728 R15 2.04649 -0.00006 0.00000 -0.00023 -0.00023 2.04626 R16 3.99623 0.00038 0.00000 -0.00169 -0.00169 3.99454 R17 4.40670 0.00006 0.00000 0.00072 0.00072 4.40742 R18 2.04469 -0.00004 0.00000 -0.00012 -0.00012 2.04457 R19 2.05158 -0.00004 0.00000 -0.00008 -0.00008 2.05150 A1 2.06472 0.00004 0.00000 0.00068 0.00068 2.06540 A2 2.10796 -0.00006 0.00000 -0.00115 -0.00115 2.10680 A3 2.09667 0.00002 0.00000 0.00028 0.00028 2.09695 A4 2.06479 0.00005 0.00000 0.00069 0.00069 2.06548 A5 2.10782 -0.00008 0.00000 -0.00114 -0.00114 2.10668 A6 2.09666 0.00002 0.00000 0.00030 0.00030 2.09696 A7 1.99340 0.00000 0.00000 0.00002 0.00002 1.99342 A8 1.56313 -0.00005 0.00000 -0.00009 -0.00009 1.56305 A9 2.11034 0.00000 0.00000 0.00003 0.00003 2.11037 A10 1.56963 -0.00001 0.00000 0.00215 0.00215 1.57179 A11 2.04034 -0.00004 0.00000 0.00224 0.00224 2.04258 A12 2.10645 0.00002 0.00000 -0.00055 -0.00055 2.10590 A13 1.91843 0.00001 0.00000 -0.00072 -0.00072 1.91771 A14 1.72302 0.00001 0.00000 -0.00193 -0.00192 1.72110 A15 1.74345 0.00006 0.00000 0.00030 0.00030 1.74375 A16 2.12615 0.00003 0.00000 -0.00091 -0.00091 2.12524 A17 2.11142 -0.00001 0.00000 0.00000 0.00000 2.11141 A18 1.78388 -0.00006 0.00000 -0.00300 -0.00300 1.78088 A19 1.97854 0.00001 0.00000 0.00027 0.00027 1.97882 A20 1.42588 0.00007 0.00000 -0.00525 -0.00525 1.42063 A21 2.10592 0.00002 0.00000 -0.00031 -0.00031 2.10561 A22 2.11006 0.00000 0.00000 0.00001 0.00001 2.11007 A23 1.91792 0.00002 0.00000 0.00008 0.00008 1.91800 A24 1.72047 0.00002 0.00000 0.00041 0.00041 1.72088 A25 1.99261 0.00000 0.00000 0.00064 0.00064 1.99324 A26 1.57267 -0.00003 0.00000 -0.00023 -0.00023 1.57245 A27 2.04387 -0.00005 0.00000 -0.00034 -0.00034 2.04354 A28 1.56461 -0.00006 0.00000 -0.00058 -0.00058 1.56403 A29 1.28341 -0.00004 0.00000 -0.00086 -0.00086 1.28255 A30 1.74412 0.00006 0.00000 0.00030 0.00030 1.74443 A31 2.11104 -0.00001 0.00000 0.00009 0.00009 2.11113 A32 2.12508 0.00006 0.00000 -0.00008 -0.00008 2.12500 A33 1.78261 -0.00006 0.00000 -0.00134 -0.00134 1.78127 A34 1.97864 0.00000 0.00000 -0.00007 -0.00007 1.97856 D1 -0.00070 0.00000 0.00000 0.00106 0.00106 0.00036 D2 -2.96404 0.00004 0.00000 0.00197 0.00197 -2.96207 D3 2.96314 -0.00002 0.00000 -0.00014 -0.00014 2.96300 D4 -0.00020 0.00001 0.00000 0.00077 0.00077 0.00057 D5 -1.03833 0.00000 0.00000 -0.00227 -0.00227 -1.04060 D6 0.58039 -0.00004 0.00000 0.00304 0.00304 0.58343 D7 -2.97209 0.00004 0.00000 0.00123 0.00123 -2.97086 D8 1.92227 -0.00002 0.00000 -0.00345 -0.00346 1.91882 D9 -2.74220 -0.00006 0.00000 0.00186 0.00185 -2.74034 D10 -0.01149 0.00002 0.00000 0.00005 0.00005 -0.01144 D11 1.04153 -0.00005 0.00000 -0.00065 -0.00065 1.04088 D12 2.97404 -0.00008 0.00000 -0.00206 -0.00206 2.97198 D13 -0.58234 0.00008 0.00000 -0.00227 -0.00227 -0.58462 D14 -1.91857 -0.00002 0.00000 0.00024 0.00024 -1.91833 D15 0.01395 -0.00005 0.00000 -0.00117 -0.00117 0.01278 D16 2.74075 0.00011 0.00000 -0.00138 -0.00139 2.73936 D17 3.05083 0.00002 0.00000 0.00309 0.00309 3.05391 D18 -1.05231 0.00001 0.00000 0.00211 0.00211 -1.05020 D19 -1.23894 0.00002 0.00000 0.00309 0.00309 -1.23584 D20 0.94111 0.00000 0.00000 0.00211 0.00211 0.94323 D21 0.90522 0.00004 0.00000 0.00325 0.00326 0.90848 D22 3.08527 0.00002 0.00000 0.00228 0.00228 3.08755 D23 2.71663 0.00006 0.00000 -0.00106 -0.00106 2.71557 D24 0.00394 -0.00001 0.00000 -0.00213 -0.00213 0.00181 D25 -1.77724 0.00005 0.00000 -0.00145 -0.00145 -1.77869 D26 -1.32056 0.00003 0.00000 -0.00136 -0.00136 -1.32192 D27 -0.00067 0.00000 0.00000 0.00030 0.00030 -0.00037 D28 -2.71336 -0.00007 0.00000 -0.00076 -0.00076 -2.71412 D29 1.78864 -0.00001 0.00000 -0.00008 -0.00008 1.78856 D30 2.24532 -0.00003 0.00000 0.00001 0.00001 2.24533 D31 -1.78676 0.00001 0.00000 -0.00165 -0.00165 -1.78842 D32 1.78373 -0.00006 0.00000 -0.00272 -0.00272 1.78102 D33 0.00256 -0.00001 0.00000 -0.00204 -0.00204 0.00051 D34 0.45924 -0.00003 0.00000 -0.00195 -0.00195 0.45729 D35 -2.24454 0.00003 0.00000 -0.00064 -0.00064 -2.24518 D36 1.32595 -0.00004 0.00000 -0.00170 -0.00170 1.32425 D37 -0.45522 0.00002 0.00000 -0.00103 -0.00102 -0.45625 D38 0.00146 0.00000 0.00000 -0.00093 -0.00093 0.00053 D39 -0.87033 -0.00005 0.00000 -0.00103 -0.00103 -0.87136 D40 -2.13761 0.00000 0.00000 -0.00380 -0.00380 -2.14141 D41 1.38627 -0.00007 0.00000 -0.00209 -0.00208 1.38418 D42 -0.90995 -0.00005 0.00000 0.00059 0.00059 -0.90936 D43 -3.08938 -0.00004 0.00000 0.00086 0.00086 -3.08852 D44 1.23482 -0.00003 0.00000 0.00017 0.00017 1.23499 D45 -0.94462 -0.00002 0.00000 0.00045 0.00045 -0.94417 D46 -3.05576 -0.00003 0.00000 0.00081 0.00081 -3.05495 D47 1.04799 -0.00002 0.00000 0.00109 0.00109 1.04907 Item Value Threshold Converged? Maximum Force 0.000543 0.000450 NO RMS Force 0.000087 0.000300 YES Maximum Displacement 0.007721 0.001800 NO RMS Displacement 0.001669 0.001200 NO Predicted change in Energy= 6.609576D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.288322 0.652483 0.300674 2 6 0 -1.229879 -0.757496 0.298345 3 1 0 -1.886618 1.144114 1.067305 4 1 0 -1.785567 -1.299553 1.063011 5 6 0 1.426622 0.749533 0.238878 6 1 0 1.921078 1.327629 -0.531636 7 1 0 1.250767 1.293882 1.158817 8 6 0 -0.446969 1.393903 -0.503033 9 1 0 -0.127050 1.038098 -1.477436 10 1 0 -0.375723 2.467870 -0.393553 11 6 0 1.483084 -0.631069 0.236882 12 1 0 1.352668 -1.190366 1.155509 13 1 0 2.024518 -1.164324 -0.534494 14 6 0 -0.329550 -1.423994 -0.507335 15 1 0 -0.170575 -2.488980 -0.401875 16 1 0 -0.040755 -1.039921 -1.480795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411192 0.000000 3 H 1.089670 2.153770 0.000000 4 H 2.153800 1.089646 2.445759 0.000000 5 C 2.717380 3.054778 3.437956 3.898218 0.000000 6 H 3.383609 3.868481 4.133864 4.814997 1.082762 7 H 2.755862 3.331992 3.142290 3.994297 1.083295 8 C 1.379683 2.425629 2.144982 3.391024 2.115653 9 H 2.158455 2.755683 3.095646 3.830034 2.333003 10 H 2.147188 3.407534 2.483795 4.278167 2.569260 11 C 3.054876 2.716603 3.898175 3.437069 1.381757 12 H 3.331916 2.755296 3.993814 3.141496 2.146833 13 H 3.869522 3.383819 4.815769 4.133650 2.149054 14 C 2.425671 1.379831 3.391037 2.145101 2.892264 15 H 3.407598 2.147201 4.278162 2.483712 3.667366 16 H 2.755774 2.158499 3.830148 3.095598 2.883161 6 7 8 9 10 6 H 0.000000 7 H 1.818814 0.000000 8 C 2.369146 2.377826 0.000000 9 H 2.274466 2.985572 1.085544 0.000000 10 H 2.567978 2.536448 1.081881 1.811322 0.000000 11 C 2.149175 2.146945 2.893629 2.884014 3.668246 12 H 3.083804 2.486340 3.559200 3.753401 4.332392 13 H 2.494100 3.083630 3.557213 3.220100 4.355899 14 C 3.554904 3.558134 2.820346 2.654054 3.893801 15 H 4.354119 4.331977 3.894022 3.687683 4.961101 16 H 3.217916 3.752628 2.654153 2.079813 3.687668 11 12 13 14 15 11 C 0.000000 12 H 1.083374 0.000000 13 H 1.082836 1.818838 0.000000 14 C 2.113819 2.376865 2.368502 0.000000 15 H 2.567963 2.536161 2.567243 1.081938 0.000000 16 H 2.332308 2.985693 2.275152 1.085606 1.811269 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.263086 -0.700794 -0.285215 2 6 0 -1.257451 0.710387 -0.284937 3 1 0 -1.851163 -1.215552 -1.044538 4 1 0 -1.841633 1.230189 -1.043796 5 6 0 1.454112 -0.696077 -0.254067 6 1 0 1.978523 -1.254176 0.511368 7 1 0 1.288398 -1.247922 -1.171419 8 6 0 -0.385553 -1.409072 0.509645 9 1 0 -0.068212 -1.040171 1.480012 10 1 0 -0.275387 -2.479773 0.400423 11 6 0 1.458864 0.685672 -0.254070 12 1 0 1.297247 1.238402 -1.171713 13 1 0 1.988618 1.239903 0.510601 14 6 0 -0.373678 1.411248 0.509840 15 1 0 -0.255888 2.481289 0.401538 16 1 0 -0.059746 1.039624 1.480346 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3993418 3.8661141 2.4557123 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 144.0480757164 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 1\ts2-PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.000149 -0.000088 -0.003981 Ang= 0.46 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860303782 A.U. after 13 cycles NFock= 12 Conv=0.29D-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 -0.000000742 -0.000039234 0.000002701 2 6 0.000041948 0.000021516 -0.000025525 3 1 -0.000003546 0.000000648 -0.000004430 4 1 0.000001880 -0.000001876 -0.000001475 5 6 -0.000019663 -0.000052241 -0.000019962 6 1 0.000042767 -0.000007767 0.000016818 7 1 -0.000000175 -0.000001357 -0.000000344 8 6 0.000011511 -0.000003001 0.000022375 9 1 -0.000010649 0.000013278 -0.000009069 10 1 -0.000029484 0.000010151 -0.000012508 11 6 0.000049299 0.000054016 0.000027437 12 1 0.000016294 0.000005177 -0.000004896 13 1 0.000000773 0.000005297 0.000007747 14 6 -0.000092199 0.000000218 -0.000008521 15 1 -0.000003383 0.000003616 0.000006340 16 1 -0.000004630 -0.000008441 0.000003312 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092199 RMS 0.000023954 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048926 RMS 0.000011101 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 --- -0.08605 0.00104 0.00804 0.00917 0.00996 Eigenvalues --- 0.01330 0.01430 0.01552 0.01701 0.01939 Eigenvalues --- 0.02107 0.02438 0.02634 0.02844 0.03285 Eigenvalues --- 0.03462 0.04132 0.04380 0.04665 0.05439 Eigenvalues --- 0.05844 0.06147 0.06568 0.08084 0.09141 Eigenvalues --- 0.10750 0.10972 0.12132 0.21758 0.22622 Eigenvalues --- 0.25015 0.26077 0.26436 0.27085 0.27238 Eigenvalues --- 0.27325 0.27687 0.27907 0.39549 0.60557 Eigenvalues --- 0.61935 0.67988 Eigenvectors required to have negative eigenvalues: R16 R8 D13 D16 D6 1 -0.55110 -0.50452 -0.21826 -0.20537 0.18381 A20 D9 D23 R1 D28 1 -0.17981 0.17176 -0.15121 -0.14806 0.14186 RFO step: Lambda0=1.986419679D-08 Lambda=-2.16833992D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00054501 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66677 -0.00004 0.00000 -0.00017 -0.00017 2.66659 R2 2.05918 0.00000 0.00000 0.00001 0.00001 2.05918 R3 2.60722 0.00000 0.00000 0.00010 0.00010 2.60733 R4 2.05913 0.00000 0.00000 0.00004 0.00004 2.05917 R5 2.60750 -0.00005 0.00000 -0.00004 -0.00004 2.60746 R6 2.04612 0.00000 0.00000 0.00003 0.00003 2.04615 R7 2.04713 0.00000 0.00000 0.00003 0.00003 2.04717 R8 3.99800 0.00002 0.00000 -0.00099 -0.00099 3.99702 R9 4.40874 0.00000 0.00000 -0.00064 -0.00064 4.40809 R10 2.61114 -0.00004 0.00000 0.00002 0.00002 2.61116 R11 4.29812 0.00001 0.00000 0.00108 0.00108 4.29919 R12 2.05138 0.00000 0.00000 -0.00001 -0.00001 2.05138 R13 2.04446 0.00001 0.00000 0.00005 0.00005 2.04451 R14 2.04728 -0.00001 0.00000 -0.00006 -0.00006 2.04722 R15 2.04626 -0.00001 0.00000 -0.00005 -0.00005 2.04621 R16 3.99454 0.00005 0.00000 0.00102 0.00102 3.99556 R17 4.40742 0.00001 0.00000 0.00052 0.00052 4.40794 R18 2.04457 0.00000 0.00000 -0.00001 -0.00001 2.04456 R19 2.05150 -0.00001 0.00000 -0.00007 -0.00007 2.05142 A1 2.06540 0.00000 0.00000 0.00004 0.00004 2.06544 A2 2.10680 0.00000 0.00000 0.00004 0.00004 2.10684 A3 2.09695 0.00000 0.00000 -0.00008 -0.00008 2.09686 A4 2.06548 0.00000 0.00000 -0.00004 -0.00004 2.06545 A5 2.10668 0.00001 0.00000 0.00018 0.00018 2.10686 A6 2.09696 -0.00001 0.00000 -0.00012 -0.00012 2.09684 A7 1.99342 0.00000 0.00000 -0.00011 -0.00011 1.99331 A8 1.56305 0.00001 0.00000 0.00061 0.00061 1.56365 A9 2.11037 0.00000 0.00000 -0.00014 -0.00014 2.11024 A10 1.57179 0.00000 0.00000 0.00022 0.00022 1.57201 A11 2.04258 0.00000 0.00000 0.00037 0.00037 2.04295 A12 2.10590 -0.00001 0.00000 -0.00015 -0.00015 2.10576 A13 1.91771 0.00000 0.00000 0.00014 0.00014 1.91785 A14 1.72110 0.00001 0.00000 -0.00017 -0.00017 1.72092 A15 1.74375 0.00000 0.00000 0.00012 0.00012 1.74387 A16 2.12524 0.00000 0.00000 0.00006 0.00006 2.12530 A17 2.11141 0.00000 0.00000 -0.00020 -0.00020 2.11122 A18 1.78088 0.00002 0.00000 0.00063 0.00063 1.78151 A19 1.97882 -0.00001 0.00000 -0.00020 -0.00020 1.97862 A20 1.42063 0.00001 0.00000 -0.00037 -0.00037 1.42026 A21 2.10561 0.00000 0.00000 0.00008 0.00008 2.10569 A22 2.11007 0.00000 0.00000 -0.00001 -0.00001 2.11006 A23 1.91800 -0.00001 0.00000 -0.00005 -0.00005 1.91795 A24 1.72088 0.00000 0.00000 0.00045 0.00045 1.72133 A25 1.99324 0.00000 0.00000 0.00002 0.00002 1.99326 A26 1.57245 0.00001 0.00000 -0.00041 -0.00041 1.57204 A27 2.04354 0.00000 0.00000 -0.00060 -0.00060 2.04293 A28 1.56403 0.00001 0.00000 0.00023 0.00023 1.56427 A29 1.28255 0.00000 0.00000 -0.00014 -0.00014 1.28241 A30 1.74443 0.00000 0.00000 -0.00016 -0.00016 1.74426 A31 2.11113 0.00000 0.00000 -0.00006 -0.00006 2.11107 A32 2.12500 0.00001 0.00000 0.00015 0.00015 2.12515 A33 1.78127 0.00000 0.00000 0.00000 0.00000 1.78127 A34 1.97856 0.00000 0.00000 0.00005 0.00005 1.97861 D1 0.00036 0.00000 0.00000 -0.00057 -0.00057 -0.00021 D2 -2.96207 -0.00001 0.00000 -0.00067 -0.00067 -2.96274 D3 2.96300 0.00000 0.00000 -0.00061 -0.00061 2.96239 D4 0.00057 0.00000 0.00000 -0.00071 -0.00071 -0.00014 D5 -1.04060 0.00000 0.00000 0.00015 0.00015 -1.04044 D6 0.58343 0.00000 0.00000 0.00039 0.00039 0.58382 D7 -2.97086 -0.00002 0.00000 -0.00063 -0.00063 -2.97149 D8 1.91882 0.00001 0.00000 0.00012 0.00012 1.91894 D9 -2.74034 0.00000 0.00000 0.00036 0.00036 -2.73998 D10 -0.01144 -0.00001 0.00000 -0.00066 -0.00066 -0.01211 D11 1.04088 0.00000 0.00000 -0.00004 -0.00004 1.04084 D12 2.97198 0.00000 0.00000 -0.00017 -0.00017 2.97181 D13 -0.58462 0.00001 0.00000 0.00026 0.00026 -0.58436 D14 -1.91833 -0.00001 0.00000 -0.00015 -0.00015 -1.91848 D15 0.01278 0.00000 0.00000 -0.00029 -0.00029 0.01249 D16 2.73936 0.00001 0.00000 0.00014 0.00014 2.73951 D17 3.05391 -0.00001 0.00000 0.00086 0.00086 3.05478 D18 -1.05020 0.00000 0.00000 0.00093 0.00093 -1.04927 D19 -1.23584 0.00000 0.00000 0.00075 0.00075 -1.23509 D20 0.94323 0.00000 0.00000 0.00082 0.00082 0.94404 D21 0.90848 -0.00001 0.00000 0.00072 0.00072 0.90920 D22 3.08755 -0.00001 0.00000 0.00079 0.00079 3.08833 D23 2.71557 -0.00001 0.00000 -0.00131 -0.00131 2.71425 D24 0.00181 -0.00001 0.00000 -0.00157 -0.00157 0.00024 D25 -1.77869 -0.00001 0.00000 -0.00183 -0.00183 -1.78052 D26 -1.32192 -0.00001 0.00000 -0.00167 -0.00167 -1.32359 D27 -0.00037 0.00000 0.00000 -0.00022 -0.00022 -0.00059 D28 -2.71412 0.00000 0.00000 -0.00048 -0.00048 -2.71460 D29 1.78856 0.00000 0.00000 -0.00073 -0.00073 1.78783 D30 2.24533 0.00000 0.00000 -0.00058 -0.00058 2.24476 D31 -1.78842 0.00000 0.00000 -0.00052 -0.00052 -1.78893 D32 1.78102 0.00000 0.00000 -0.00078 -0.00078 1.78024 D33 0.00051 0.00000 0.00000 -0.00103 -0.00103 -0.00052 D34 0.45729 0.00000 0.00000 -0.00088 -0.00088 0.45641 D35 -2.24518 0.00000 0.00000 -0.00046 -0.00046 -2.24564 D36 1.32425 0.00000 0.00000 -0.00072 -0.00072 1.32353 D37 -0.45625 0.00000 0.00000 -0.00098 -0.00098 -0.45722 D38 0.00053 0.00000 0.00000 -0.00082 -0.00082 -0.00030 D39 -0.87136 0.00001 0.00000 -0.00036 -0.00036 -0.87171 D40 -2.14141 0.00000 0.00000 -0.00039 -0.00039 -2.14180 D41 1.38418 0.00002 0.00000 0.00056 0.00056 1.38475 D42 -0.90936 0.00000 0.00000 0.00099 0.00099 -0.90836 D43 -3.08852 0.00001 0.00000 0.00111 0.00111 -3.08741 D44 1.23499 0.00000 0.00000 0.00089 0.00089 1.23589 D45 -0.94417 0.00000 0.00000 0.00102 0.00102 -0.94315 D46 -3.05495 0.00000 0.00000 0.00091 0.00091 -3.05403 D47 1.04907 0.00000 0.00000 0.00103 0.00103 1.05011 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001995 0.001800 NO RMS Displacement 0.000545 0.001200 YES Predicted change in Energy=-9.848529D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.288291 0.652512 0.300512 2 6 0 -1.229886 -0.757377 0.298505 3 1 0 -1.886814 1.144363 1.066829 4 1 0 -1.785425 -1.299214 1.063463 5 6 0 1.426367 0.749659 0.239103 6 1 0 1.921599 1.328228 -0.530580 7 1 0 1.250188 1.293372 1.159377 8 6 0 -0.446609 1.393813 -0.503056 9 1 0 -0.126582 1.038041 -1.477433 10 1 0 -0.375977 2.467890 -0.393980 11 6 0 1.483347 -0.630928 0.236447 12 1 0 1.353244 -1.190771 1.154751 13 1 0 2.024694 -1.163604 -0.535353 14 6 0 -0.329945 -1.424296 -0.507226 15 1 0 -0.171024 -2.489236 -0.401283 16 1 0 -0.041156 -1.040641 -1.480810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411100 0.000000 3 H 1.089673 2.153716 0.000000 4 H 2.153711 1.089665 2.445682 0.000000 5 C 2.717090 3.054565 3.437745 3.897827 0.000000 6 H 3.383888 3.868978 4.133948 4.815231 1.082778 7 H 2.755400 3.331282 3.141902 3.993200 1.083313 8 C 1.379738 2.425622 2.144983 3.390988 2.115130 9 H 2.158539 2.755860 3.095640 3.830232 2.332662 10 H 2.147145 3.407498 2.483609 4.278055 2.569349 11 C 3.055045 2.716887 3.898612 3.437358 1.381765 12 H 3.332435 2.755639 3.994816 3.141868 2.146865 13 H 3.869473 3.384174 4.815973 4.134200 2.149035 14 C 2.425695 1.379810 3.391090 2.145024 2.892701 15 H 3.407548 2.147144 4.278122 2.483531 3.667723 16 H 2.755943 2.158536 3.830294 3.095587 2.883903 6 7 8 9 10 6 H 0.000000 7 H 1.818780 0.000000 8 C 2.369276 2.377581 0.000000 9 H 2.275035 2.985541 1.085542 0.000000 10 H 2.568335 2.537090 1.081910 1.811224 0.000000 11 C 2.149114 2.146880 2.893297 2.883525 3.668405 12 H 3.083622 2.486284 3.559195 3.753117 4.332964 13 H 2.493969 3.083618 3.556510 3.219122 4.355566 14 C 3.556176 3.558104 2.820525 2.654386 3.894105 15 H 4.355321 4.331700 3.894145 3.688056 4.961366 16 H 3.219765 3.753102 2.654611 2.080440 3.688237 11 12 13 14 15 11 C 0.000000 12 H 1.083344 0.000000 13 H 1.082809 1.818801 0.000000 14 C 2.114358 2.376936 2.369194 0.000000 15 H 2.568452 2.535872 2.568356 1.081932 0.000000 16 H 2.332583 2.985477 2.275247 1.085567 1.811262 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.262124 -0.702524 -0.284978 2 6 0 -1.258415 0.708571 -0.285106 3 1 0 -1.849756 -1.218341 -1.043931 4 1 0 -1.843164 1.227332 -1.044268 5 6 0 1.454780 -0.694281 -0.254315 6 1 0 1.980750 -1.252077 0.510295 7 1 0 1.289417 -1.245779 -1.171960 8 6 0 -0.383294 -1.409449 0.509748 9 1 0 -0.066300 -1.040096 1.480055 10 1 0 -0.272305 -2.480142 0.400998 11 6 0 1.458209 0.687479 -0.253748 12 1 0 1.296115 1.240496 -1.171098 13 1 0 1.987191 1.241883 0.511295 14 6 0 -0.375954 1.411066 0.509651 15 1 0 -0.259655 2.481208 0.400799 16 1 0 -0.061509 1.040339 1.480291 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991997 3.8660995 2.4555914 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 144.0468403613 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 1\ts2-PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000039 -0.000007 -0.000676 Ang= 0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860204467 A.U. after 10 cycles NFock= 9 Conv=0.64D-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 0.000011494 0.000014087 0.000000675 2 6 0.000025275 -0.000033078 -0.000017274 3 1 -0.000001473 0.000000934 -0.000001287 4 1 -0.000003491 -0.000001783 -0.000003276 5 6 -0.000001805 -0.000020515 0.000000765 6 1 0.000008921 -0.000001519 0.000001227 7 1 0.000002538 0.000003637 0.000001752 8 6 0.000000709 -0.000003552 0.000001206 9 1 -0.000012921 0.000001561 -0.000011240 10 1 -0.000000898 -0.000000123 0.000003699 11 6 0.000010397 0.000029447 0.000013950 12 1 0.000004603 0.000001039 -0.000000503 13 1 -0.000001913 -0.000001003 0.000002413 14 6 -0.000038559 0.000008791 0.000008339 15 1 0.000000668 0.000002651 0.000000246 16 1 -0.000003546 -0.000000575 -0.000000694 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038559 RMS 0.000011279 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000035960 RMS 0.000005165 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.08731 0.00166 0.00820 0.00890 0.00959 Eigenvalues --- 0.01337 0.01423 0.01568 0.01713 0.01944 Eigenvalues --- 0.02108 0.02434 0.02630 0.02854 0.03258 Eigenvalues --- 0.03485 0.04137 0.04360 0.04612 0.05437 Eigenvalues --- 0.05840 0.06103 0.06557 0.08078 0.09096 Eigenvalues --- 0.10753 0.10972 0.12131 0.21757 0.22622 Eigenvalues --- 0.25015 0.26077 0.26437 0.27085 0.27239 Eigenvalues --- 0.27326 0.27687 0.27907 0.39640 0.60557 Eigenvalues --- 0.61938 0.67947 Eigenvectors required to have negative eigenvalues: R16 R8 D13 D16 A20 1 0.56131 0.50288 0.21769 0.20452 0.18011 D6 D9 R1 D23 D28 1 -0.17981 -0.16843 0.14659 0.14283 -0.14030 RFO step: Lambda0=2.858707181D-09 Lambda=-3.25410137D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00015876 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66659 0.00001 0.00000 0.00001 0.00001 2.66660 R2 2.05918 0.00000 0.00000 -0.00001 -0.00001 2.05918 R3 2.60733 -0.00001 0.00000 0.00005 0.00005 2.60738 R4 2.05917 0.00000 0.00000 0.00000 0.00000 2.05917 R5 2.60746 -0.00004 0.00000 -0.00006 -0.00006 2.60741 R6 2.04615 0.00000 0.00000 0.00003 0.00003 2.04618 R7 2.04717 0.00000 0.00000 0.00003 0.00003 2.04719 R8 3.99702 0.00000 0.00000 -0.00067 -0.00067 3.99635 R9 4.40809 0.00001 0.00000 0.00017 0.00017 4.40826 R10 2.61116 -0.00002 0.00000 0.00000 0.00000 2.61116 R11 4.29919 0.00001 0.00000 0.00051 0.00051 4.29971 R12 2.05138 0.00000 0.00000 0.00003 0.00003 2.05140 R13 2.04451 0.00000 0.00000 0.00001 0.00001 2.04453 R14 2.04722 0.00000 0.00000 -0.00002 -0.00002 2.04720 R15 2.04621 0.00000 0.00000 -0.00002 -0.00002 2.04619 R16 3.99556 0.00002 0.00000 0.00058 0.00058 3.99614 R17 4.40794 0.00001 0.00000 0.00024 0.00024 4.40819 R18 2.04456 0.00000 0.00000 -0.00002 -0.00002 2.04454 R19 2.05142 0.00000 0.00000 -0.00002 -0.00002 2.05141 A1 2.06544 0.00000 0.00000 0.00001 0.00001 2.06545 A2 2.10684 0.00000 0.00000 0.00000 0.00000 2.10684 A3 2.09686 0.00000 0.00000 -0.00001 -0.00001 2.09686 A4 2.06545 0.00000 0.00000 0.00001 0.00001 2.06546 A5 2.10686 0.00000 0.00000 -0.00002 -0.00002 2.10684 A6 2.09684 0.00000 0.00000 0.00002 0.00002 2.09686 A7 1.99331 0.00000 0.00000 -0.00004 -0.00004 1.99328 A8 1.56365 0.00000 0.00000 0.00018 0.00018 1.56383 A9 2.11024 0.00000 0.00000 -0.00006 -0.00006 2.11017 A10 1.57201 0.00000 0.00000 0.00015 0.00015 1.57216 A11 2.04295 0.00000 0.00000 0.00015 0.00015 2.04310 A12 2.10576 0.00000 0.00000 -0.00002 -0.00002 2.10574 A13 1.91785 0.00000 0.00000 -0.00002 -0.00002 1.91783 A14 1.72092 0.00000 0.00000 -0.00003 -0.00003 1.72089 A15 1.74387 0.00000 0.00000 0.00006 0.00006 1.74393 A16 2.12530 0.00000 0.00000 -0.00006 -0.00006 2.12524 A17 2.11122 0.00000 0.00000 -0.00005 -0.00005 2.11117 A18 1.78151 0.00000 0.00000 -0.00017 -0.00017 1.78134 A19 1.97862 0.00000 0.00000 0.00000 0.00000 1.97862 A20 1.42026 0.00000 0.00000 -0.00037 -0.00037 1.41989 A21 2.10569 0.00000 0.00000 0.00004 0.00004 2.10573 A22 2.11006 0.00000 0.00000 0.00005 0.00005 2.11011 A23 1.91795 0.00000 0.00000 0.00002 0.00002 1.91796 A24 1.72133 0.00000 0.00000 0.00001 0.00001 1.72134 A25 1.99326 0.00000 0.00000 0.00001 0.00001 1.99327 A26 1.57204 0.00000 0.00000 -0.00003 -0.00003 1.57201 A27 2.04293 0.00000 0.00000 -0.00006 -0.00006 2.04287 A28 1.56427 0.00000 0.00000 -0.00024 -0.00024 1.56402 A29 1.28241 0.00000 0.00000 -0.00021 -0.00021 1.28220 A30 1.74426 0.00000 0.00000 -0.00017 -0.00017 1.74409 A31 2.11107 0.00000 0.00000 0.00004 0.00004 2.11111 A32 2.12515 0.00000 0.00000 0.00002 0.00002 2.12517 A33 1.78127 0.00000 0.00000 0.00011 0.00011 1.78138 A34 1.97861 0.00000 0.00000 0.00002 0.00002 1.97863 D1 -0.00021 0.00000 0.00000 0.00016 0.00016 -0.00005 D2 -2.96274 0.00000 0.00000 0.00007 0.00007 -2.96266 D3 2.96239 0.00000 0.00000 0.00017 0.00017 2.96256 D4 -0.00014 0.00000 0.00000 0.00009 0.00009 -0.00006 D5 -1.04044 0.00000 0.00000 -0.00028 -0.00028 -1.04072 D6 0.58382 0.00000 0.00000 0.00022 0.00022 0.58404 D7 -2.97149 0.00000 0.00000 -0.00009 -0.00009 -2.97158 D8 1.91894 0.00000 0.00000 -0.00027 -0.00027 1.91867 D9 -2.73998 0.00000 0.00000 0.00024 0.00024 -2.73975 D10 -0.01211 0.00000 0.00000 -0.00008 -0.00008 -0.01219 D11 1.04084 0.00000 0.00000 -0.00018 -0.00018 1.04066 D12 2.97181 0.00000 0.00000 -0.00015 -0.00015 2.97167 D13 -0.58436 0.00000 0.00000 0.00009 0.00009 -0.58427 D14 -1.91848 0.00000 0.00000 -0.00027 -0.00027 -1.91875 D15 0.01249 0.00000 0.00000 -0.00023 -0.00023 0.01226 D16 2.73951 0.00000 0.00000 0.00000 0.00000 2.73951 D17 3.05478 0.00000 0.00000 0.00006 0.00006 3.05484 D18 -1.04927 0.00000 0.00000 -0.00003 -0.00003 -1.04930 D19 -1.23509 0.00000 0.00000 0.00002 0.00002 -1.23507 D20 0.94404 0.00000 0.00000 -0.00007 -0.00007 0.94397 D21 0.90920 0.00000 0.00000 0.00006 0.00006 0.90926 D22 3.08833 0.00000 0.00000 -0.00003 -0.00003 3.08830 D23 2.71425 0.00000 0.00000 -0.00017 -0.00017 2.71408 D24 0.00024 0.00000 0.00000 -0.00044 -0.00044 -0.00021 D25 -1.78052 0.00000 0.00000 -0.00017 -0.00017 -1.78069 D26 -1.32359 0.00000 0.00000 -0.00021 -0.00021 -1.32380 D27 -0.00059 0.00000 0.00000 0.00018 0.00018 -0.00041 D28 -2.71460 0.00000 0.00000 -0.00010 -0.00010 -2.71470 D29 1.78783 0.00000 0.00000 0.00018 0.00018 1.78801 D30 2.24476 0.00000 0.00000 0.00014 0.00014 2.24489 D31 -1.78893 0.00000 0.00000 0.00001 0.00001 -1.78892 D32 1.78024 0.00000 0.00000 -0.00027 -0.00027 1.77997 D33 -0.00052 0.00000 0.00000 0.00001 0.00001 -0.00051 D34 0.45641 0.00000 0.00000 -0.00003 -0.00003 0.45638 D35 -2.24564 0.00000 0.00000 0.00002 0.00002 -2.24562 D36 1.32353 0.00000 0.00000 -0.00025 -0.00025 1.32328 D37 -0.45722 0.00000 0.00000 0.00002 0.00002 -0.45720 D38 -0.00030 0.00000 0.00000 -0.00002 -0.00002 -0.00032 D39 -0.87171 0.00000 0.00000 0.00018 0.00018 -0.87154 D40 -2.14180 0.00000 0.00000 -0.00031 -0.00031 -2.14211 D41 1.38475 0.00000 0.00000 -0.00001 -0.00001 1.38474 D42 -0.90836 0.00000 0.00000 -0.00003 -0.00003 -0.90839 D43 -3.08741 0.00000 0.00000 -0.00005 -0.00005 -3.08746 D44 1.23589 0.00000 0.00000 0.00001 0.00001 1.23590 D45 -0.94315 0.00000 0.00000 -0.00001 -0.00001 -0.94317 D46 -3.05403 0.00000 0.00000 0.00002 0.00002 -3.05401 D47 1.05011 0.00000 0.00000 0.00000 0.00000 1.05011 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000514 0.001800 YES RMS Displacement 0.000159 0.001200 YES Predicted change in Energy=-1.484116D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4111 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0897 -DE/DX = 0.0 ! ! R3 R(1,8) 1.3797 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0897 -DE/DX = 0.0 ! ! R5 R(2,14) 1.3798 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0828 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0833 -DE/DX = 0.0 ! ! R8 R(5,8) 2.1151 -DE/DX = 0.0 ! ! R9 R(5,9) 2.3327 -DE/DX = 0.0 ! ! R10 R(5,11) 1.3818 -DE/DX = 0.0 ! ! R11 R(6,9) 2.275 -DE/DX = 0.0 ! ! R12 R(8,9) 1.0855 -DE/DX = 0.0 ! ! R13 R(8,10) 1.0819 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0833 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0828 -DE/DX = 0.0 ! ! R16 R(11,14) 2.1144 -DE/DX = 0.0 ! ! R17 R(11,16) 2.3326 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0819 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0856 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.3412 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.713 -DE/DX = 0.0 ! ! A3 A(3,1,8) 120.1415 -DE/DX = 0.0 ! ! A4 A(1,2,4) 118.3414 -DE/DX = 0.0 ! ! A5 A(1,2,14) 120.7139 -DE/DX = 0.0 ! ! A6 A(4,2,14) 120.1398 -DE/DX = 0.0 ! ! A7 A(6,5,7) 114.2085 -DE/DX = 0.0 ! ! A8 A(6,5,8) 89.5908 -DE/DX = 0.0 ! ! A9 A(6,5,11) 120.9077 -DE/DX = 0.0 ! ! A10 A(7,5,8) 90.0694 -DE/DX = 0.0 ! ! A11 A(7,5,9) 117.0523 -DE/DX = 0.0 ! ! A12 A(7,5,11) 120.6511 -DE/DX = 0.0 ! ! A13 A(8,5,11) 109.8846 -DE/DX = 0.0 ! ! A14 A(9,5,11) 98.6015 -DE/DX = 0.0 ! ! A15 A(1,8,5) 99.9163 -DE/DX = 0.0 ! ! A16 A(1,8,9) 121.7708 -DE/DX = 0.0 ! ! A17 A(1,8,10) 120.9637 -DE/DX = 0.0 ! ! A18 A(5,8,10) 102.0729 -DE/DX = 0.0 ! ! A19 A(9,8,10) 113.3664 -DE/DX = 0.0 ! ! A20 A(6,9,8) 81.3751 -DE/DX = 0.0 ! ! A21 A(5,11,12) 120.6473 -DE/DX = 0.0 ! ! A22 A(5,11,13) 120.8976 -DE/DX = 0.0 ! ! A23 A(5,11,14) 109.8903 -DE/DX = 0.0 ! ! A24 A(5,11,16) 98.6247 -DE/DX = 0.0 ! ! A25 A(12,11,13) 114.2054 -DE/DX = 0.0 ! ! A26 A(12,11,14) 90.0711 -DE/DX = 0.0 ! ! A27 A(12,11,16) 117.0514 -DE/DX = 0.0 ! ! A28 A(13,11,14) 89.6258 -DE/DX = 0.0 ! ! A29 A(13,11,16) 73.4767 -DE/DX = 0.0 ! ! A30 A(2,14,11) 99.939 -DE/DX = 0.0 ! ! A31 A(2,14,15) 120.9555 -DE/DX = 0.0 ! ! A32 A(2,14,16) 121.7621 -DE/DX = 0.0 ! ! A33 A(11,14,15) 102.0593 -DE/DX = 0.0 ! ! A34 A(15,14,16) 113.3662 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) -0.0119 -DE/DX = 0.0 ! ! D2 D(3,1,2,14) -169.7523 -DE/DX = 0.0 ! ! D3 D(8,1,2,4) 169.7323 -DE/DX = 0.0 ! ! D4 D(8,1,2,14) -0.0081 -DE/DX = 0.0 ! ! D5 D(2,1,8,5) -59.613 -DE/DX = 0.0 ! ! D6 D(2,1,8,9) 33.4503 -DE/DX = 0.0 ! ! D7 D(2,1,8,10) -170.2537 -DE/DX = 0.0 ! ! D8 D(3,1,8,5) 109.9471 -DE/DX = 0.0 ! ! D9 D(3,1,8,9) -156.9895 -DE/DX = 0.0 ! ! D10 D(3,1,8,10) -0.6936 -DE/DX = 0.0 ! ! D11 D(1,2,14,11) 59.6358 -DE/DX = 0.0 ! ! D12 D(1,2,14,15) 170.2723 -DE/DX = 0.0 ! ! D13 D(1,2,14,16) -33.4814 -DE/DX = 0.0 ! ! D14 D(4,2,14,11) -109.9207 -DE/DX = 0.0 ! ! D15 D(4,2,14,15) 0.7158 -DE/DX = 0.0 ! ! D16 D(4,2,14,16) 156.9621 -DE/DX = 0.0 ! ! D17 D(6,5,8,1) 175.0259 -DE/DX = 0.0 ! ! D18 D(6,5,8,10) -60.1189 -DE/DX = 0.0 ! ! D19 D(7,5,8,1) -70.7655 -DE/DX = 0.0 ! ! D20 D(7,5,8,10) 54.0897 -DE/DX = 0.0 ! ! D21 D(11,5,8,1) 52.0933 -DE/DX = 0.0 ! ! D22 D(11,5,8,10) 176.9484 -DE/DX = 0.0 ! ! D23 D(6,5,11,12) 155.5152 -DE/DX = 0.0 ! ! D24 D(6,5,11,13) 0.0136 -DE/DX = 0.0 ! ! D25 D(6,5,11,14) -102.0161 -DE/DX = 0.0 ! ! D26 D(6,5,11,16) -75.8362 -DE/DX = 0.0 ! ! D27 D(7,5,11,12) -0.0337 -DE/DX = 0.0 ! ! D28 D(7,5,11,13) -155.5352 -DE/DX = 0.0 ! ! D29 D(7,5,11,14) 102.435 -DE/DX = 0.0 ! ! D30 D(7,5,11,16) 128.615 -DE/DX = 0.0 ! ! D31 D(8,5,11,12) -102.4983 -DE/DX = 0.0 ! ! D32 D(8,5,11,13) 102.0002 -DE/DX = 0.0 ! ! D33 D(8,5,11,14) -0.0296 -DE/DX = 0.0 ! ! D34 D(8,5,11,16) 26.1504 -DE/DX = 0.0 ! ! D35 D(9,5,11,12) -128.6657 -DE/DX = 0.0 ! ! D36 D(9,5,11,13) 75.8327 -DE/DX = 0.0 ! ! D37 D(9,5,11,14) -26.197 -DE/DX = 0.0 ! ! D38 D(9,5,11,16) -0.0171 -DE/DX = 0.0 ! ! D39 D(8,6,9,5) -49.9455 -DE/DX = 0.0 ! ! D40 D(1,8,9,6) -122.7163 -DE/DX = 0.0 ! ! D41 D(10,8,9,6) 79.3402 -DE/DX = 0.0 ! ! D42 D(5,11,14,2) -52.0454 -DE/DX = 0.0 ! ! D43 D(5,11,14,15) -176.8954 -DE/DX = 0.0 ! ! D44 D(12,11,14,2) 70.8112 -DE/DX = 0.0 ! ! D45 D(12,11,14,15) -54.0387 -DE/DX = 0.0 ! ! D46 D(13,11,14,2) -174.9833 -DE/DX = 0.0 ! ! D47 D(13,11,14,15) 60.1667 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.288291 0.652512 0.300512 2 6 0 -1.229886 -0.757377 0.298505 3 1 0 -1.886814 1.144363 1.066829 4 1 0 -1.785425 -1.299214 1.063463 5 6 0 1.426367 0.749659 0.239103 6 1 0 1.921599 1.328228 -0.530580 7 1 0 1.250188 1.293372 1.159377 8 6 0 -0.446609 1.393813 -0.503056 9 1 0 -0.126582 1.038041 -1.477433 10 1 0 -0.375977 2.467890 -0.393980 11 6 0 1.483347 -0.630928 0.236447 12 1 0 1.353244 -1.190771 1.154751 13 1 0 2.024694 -1.163604 -0.535353 14 6 0 -0.329945 -1.424296 -0.507226 15 1 0 -0.171024 -2.489236 -0.401283 16 1 0 -0.041156 -1.040641 -1.480810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411100 0.000000 3 H 1.089673 2.153716 0.000000 4 H 2.153711 1.089665 2.445682 0.000000 5 C 2.717090 3.054565 3.437745 3.897827 0.000000 6 H 3.383888 3.868978 4.133948 4.815231 1.082778 7 H 2.755400 3.331282 3.141902 3.993200 1.083313 8 C 1.379738 2.425622 2.144983 3.390988 2.115130 9 H 2.158539 2.755860 3.095640 3.830232 2.332662 10 H 2.147145 3.407498 2.483609 4.278055 2.569349 11 C 3.055045 2.716887 3.898612 3.437358 1.381765 12 H 3.332435 2.755639 3.994816 3.141868 2.146865 13 H 3.869473 3.384174 4.815973 4.134200 2.149035 14 C 2.425695 1.379810 3.391090 2.145024 2.892701 15 H 3.407548 2.147144 4.278122 2.483531 3.667723 16 H 2.755943 2.158536 3.830294 3.095587 2.883903 6 7 8 9 10 6 H 0.000000 7 H 1.818780 0.000000 8 C 2.369276 2.377581 0.000000 9 H 2.275035 2.985541 1.085542 0.000000 10 H 2.568335 2.537090 1.081910 1.811224 0.000000 11 C 2.149114 2.146880 2.893297 2.883525 3.668405 12 H 3.083622 2.486284 3.559195 3.753117 4.332964 13 H 2.493969 3.083618 3.556510 3.219122 4.355566 14 C 3.556176 3.558104 2.820525 2.654386 3.894105 15 H 4.355321 4.331700 3.894145 3.688056 4.961366 16 H 3.219765 3.753102 2.654611 2.080440 3.688237 11 12 13 14 15 11 C 0.000000 12 H 1.083344 0.000000 13 H 1.082809 1.818801 0.000000 14 C 2.114358 2.376936 2.369194 0.000000 15 H 2.568452 2.535872 2.568356 1.081932 0.000000 16 H 2.332583 2.985477 2.275247 1.085567 1.811262 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.262124 -0.702524 -0.284978 2 6 0 -1.258415 0.708571 -0.285106 3 1 0 -1.849756 -1.218341 -1.043931 4 1 0 -1.843164 1.227332 -1.044268 5 6 0 1.454780 -0.694281 -0.254315 6 1 0 1.980750 -1.252077 0.510295 7 1 0 1.289417 -1.245779 -1.171960 8 6 0 -0.383294 -1.409449 0.509748 9 1 0 -0.066300 -1.040096 1.480055 10 1 0 -0.272305 -2.480142 0.400998 11 6 0 1.458209 0.687479 -0.253748 12 1 0 1.296115 1.240496 -1.171098 13 1 0 1.987191 1.241883 0.511295 14 6 0 -0.375954 1.411066 0.509651 15 1 0 -0.259655 2.481208 0.400799 16 1 0 -0.061509 1.040339 1.480291 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991997 3.8660995 2.4555914 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.05766 -0.95267 -0.92622 -0.80597 -0.75185 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46228 -0.46105 -0.44023 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03066 0.09826 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20969 0.21010 0.21629 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23495 0.23825 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24461 0.24928 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.153805 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.153993 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.862502 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.862491 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.280338 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862547 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.856142 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.268542 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850782 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865330 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280330 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856137 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.862552 0.000000 0.000000 0.000000 14 C 0.000000 4.268363 0.000000 0.000000 15 H 0.000000 0.000000 0.865347 0.000000 16 H 0.000000 0.000000 0.000000 0.850800 Mulliken charges: 1 1 C -0.153805 2 C -0.153993 3 H 0.137498 4 H 0.137509 5 C -0.280338 6 H 0.137453 7 H 0.143858 8 C -0.268542 9 H 0.149218 10 H 0.134670 11 C -0.280330 12 H 0.143863 13 H 0.137448 14 C -0.268363 15 H 0.134653 16 H 0.149200 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016307 2 C -0.016484 5 C 0.000973 8 C 0.015347 11 C 0.000982 14 C 0.015490 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5317 Y= -0.0009 Z= 0.1477 Tot= 0.5518 N-N= 1.440468403613D+02 E-N=-2.461436223923D+02 KE=-2.102705538407D+01 1|1| IMPERIAL COLLEGE-CHWS-286|FTS|RPM6|ZDO|C6H10|DY815|20-Feb-2018|0| |# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ul trafine||Title Card Required||0,1|C,-1.2882910195,0.652512086,0.300512 1997|C,-1.2298861443,-0.7573773053,0.2985051558|H,-1.8868138721,1.1443 629249,1.0668286435|H,-1.7854246643,-1.2992138292,1.0634633468|C,1.426 3672521,0.7496592435,0.2391025206|H,1.9215986966,1.328228433,-0.530580 0257|H,1.2501881791,1.2933718702,1.159376877|C,-0.4466091162,1.3938125 537,-0.5030560629|H,-0.1265822221,1.0380414985,-1.4774329866|H,-0.3759 772165,2.4678897905,-0.3939804705|C,1.4833465547,-0.6309281142,0.23644 70053|H,1.3532436901,-1.1907709875,1.1547512638|H,2.024694473,-1.16360 37998,-0.5353528433|C,-0.3299453785,-1.4242956108,-0.5072256505|H,-0.1 71023818,-2.4892357032,-0.4012831796|H,-0.041156394,-1.0406410503,-1.4 808097935||Version=EM64W-G09RevD.01|State=1-A|HF=0.1128602|RMSD=6.439e -009|RMSF=1.128e-005|Dipole=0.2083396,0.008512,-0.0604672|PG=C01 [X(C6 H10)]||@ WE TEND TO MEET ANY NEW SITUATION BY REORGANIZING. IT CAN BE A WONDERFUL METHOD FOR CREATING THE ILLUSION OF PROGRESS WHILE PRODUCING CONFUSION, INEFFICIENCY, AND DEMORALIZATION. -- PETRONIUS ARBITER, 210 B.C. Job cpu time: 0 days 0 hours 0 minutes 17.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 20 18:09:05 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 1\ts2-PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.2882910195,0.652512086,0.3005121997 C,0,-1.2298861443,-0.7573773053,0.2985051558 H,0,-1.8868138721,1.1443629249,1.0668286435 H,0,-1.7854246643,-1.2992138292,1.0634633468 C,0,1.4263672521,0.7496592435,0.2391025206 H,0,1.9215986966,1.328228433,-0.5305800257 H,0,1.2501881791,1.2933718702,1.159376877 C,0,-0.4466091162,1.3938125537,-0.5030560629 H,0,-0.1265822221,1.0380414985,-1.4774329866 H,0,-0.3759772165,2.4678897905,-0.3939804705 C,0,1.4833465547,-0.6309281142,0.2364470053 H,0,1.3532436901,-1.1907709875,1.1547512638 H,0,2.024694473,-1.1636037998,-0.5353528433 C,0,-0.3299453785,-1.4242956108,-0.5072256505 H,0,-0.171023818,-2.4892357032,-0.4012831796 H,0,-0.041156394,-1.0406410503,-1.4808097935 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4111 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0897 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.3797 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.0897 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.3798 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0828 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.0833 calculate D2E/DX2 analytically ! ! R8 R(5,8) 2.1151 calculate D2E/DX2 analytically ! ! R9 R(5,9) 2.3327 calculate D2E/DX2 analytically ! ! R10 R(5,11) 1.3818 calculate D2E/DX2 analytically ! ! R11 R(6,9) 2.275 calculate D2E/DX2 analytically ! ! R12 R(8,9) 1.0855 calculate D2E/DX2 analytically ! ! R13 R(8,10) 1.0819 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0833 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0828 calculate D2E/DX2 analytically ! ! R16 R(11,14) 2.1144 calculate D2E/DX2 analytically ! ! R17 R(11,16) 2.3326 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.0819 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.0856 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.3412 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 120.713 calculate D2E/DX2 analytically ! ! A3 A(3,1,8) 120.1415 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 118.3414 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 120.7139 calculate D2E/DX2 analytically ! ! A6 A(4,2,14) 120.1398 calculate D2E/DX2 analytically ! ! A7 A(6,5,7) 114.2085 calculate D2E/DX2 analytically ! ! A8 A(6,5,8) 89.5908 calculate D2E/DX2 analytically ! ! A9 A(6,5,11) 120.9077 calculate D2E/DX2 analytically ! ! A10 A(7,5,8) 90.0694 calculate D2E/DX2 analytically ! ! A11 A(7,5,9) 117.0523 calculate D2E/DX2 analytically ! ! A12 A(7,5,11) 120.6511 calculate D2E/DX2 analytically ! ! A13 A(8,5,11) 109.8846 calculate D2E/DX2 analytically ! ! A14 A(9,5,11) 98.6015 calculate D2E/DX2 analytically ! ! A15 A(1,8,5) 99.9163 calculate D2E/DX2 analytically ! ! A16 A(1,8,9) 121.7708 calculate D2E/DX2 analytically ! ! A17 A(1,8,10) 120.9637 calculate D2E/DX2 analytically ! ! A18 A(5,8,10) 102.0729 calculate D2E/DX2 analytically ! ! A19 A(9,8,10) 113.3664 calculate D2E/DX2 analytically ! ! A20 A(6,9,8) 81.3751 calculate D2E/DX2 analytically ! ! A21 A(5,11,12) 120.6473 calculate D2E/DX2 analytically ! ! A22 A(5,11,13) 120.8976 calculate D2E/DX2 analytically ! ! A23 A(5,11,14) 109.8903 calculate D2E/DX2 analytically ! ! A24 A(5,11,16) 98.6247 calculate D2E/DX2 analytically ! ! A25 A(12,11,13) 114.2054 calculate D2E/DX2 analytically ! ! A26 A(12,11,14) 90.0711 calculate D2E/DX2 analytically ! ! A27 A(12,11,16) 117.0514 calculate D2E/DX2 analytically ! ! A28 A(13,11,14) 89.6258 calculate D2E/DX2 analytically ! ! A29 A(13,11,16) 73.4767 calculate D2E/DX2 analytically ! ! A30 A(2,14,11) 99.939 calculate D2E/DX2 analytically ! ! A31 A(2,14,15) 120.9555 calculate D2E/DX2 analytically ! ! A32 A(2,14,16) 121.7621 calculate D2E/DX2 analytically ! ! A33 A(11,14,15) 102.0593 calculate D2E/DX2 analytically ! ! A34 A(15,14,16) 113.3662 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) -0.0119 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,14) -169.7523 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,4) 169.7323 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,14) -0.0081 calculate D2E/DX2 analytically ! ! D5 D(2,1,8,5) -59.613 calculate D2E/DX2 analytically ! ! D6 D(2,1,8,9) 33.4503 calculate D2E/DX2 analytically ! ! D7 D(2,1,8,10) -170.2537 calculate D2E/DX2 analytically ! ! D8 D(3,1,8,5) 109.9471 calculate D2E/DX2 analytically ! ! D9 D(3,1,8,9) -156.9895 calculate D2E/DX2 analytically ! ! D10 D(3,1,8,10) -0.6936 calculate D2E/DX2 analytically ! ! D11 D(1,2,14,11) 59.6358 calculate D2E/DX2 analytically ! ! D12 D(1,2,14,15) 170.2723 calculate D2E/DX2 analytically ! ! D13 D(1,2,14,16) -33.4814 calculate D2E/DX2 analytically ! ! D14 D(4,2,14,11) -109.9207 calculate D2E/DX2 analytically ! ! D15 D(4,2,14,15) 0.7158 calculate D2E/DX2 analytically ! ! D16 D(4,2,14,16) 156.9621 calculate D2E/DX2 analytically ! ! D17 D(6,5,8,1) 175.0259 calculate D2E/DX2 analytically ! ! D18 D(6,5,8,10) -60.1189 calculate D2E/DX2 analytically ! ! D19 D(7,5,8,1) -70.7655 calculate D2E/DX2 analytically ! ! D20 D(7,5,8,10) 54.0897 calculate D2E/DX2 analytically ! ! D21 D(11,5,8,1) 52.0933 calculate D2E/DX2 analytically ! ! D22 D(11,5,8,10) 176.9484 calculate D2E/DX2 analytically ! ! D23 D(6,5,11,12) 155.5152 calculate D2E/DX2 analytically ! ! D24 D(6,5,11,13) 0.0136 calculate D2E/DX2 analytically ! ! D25 D(6,5,11,14) -102.0161 calculate D2E/DX2 analytically ! ! D26 D(6,5,11,16) -75.8362 calculate D2E/DX2 analytically ! ! D27 D(7,5,11,12) -0.0337 calculate D2E/DX2 analytically ! ! D28 D(7,5,11,13) -155.5352 calculate D2E/DX2 analytically ! ! D29 D(7,5,11,14) 102.435 calculate D2E/DX2 analytically ! ! D30 D(7,5,11,16) 128.615 calculate D2E/DX2 analytically ! ! D31 D(8,5,11,12) -102.4983 calculate D2E/DX2 analytically ! ! D32 D(8,5,11,13) 102.0002 calculate D2E/DX2 analytically ! ! D33 D(8,5,11,14) -0.0296 calculate D2E/DX2 analytically ! ! D34 D(8,5,11,16) 26.1504 calculate D2E/DX2 analytically ! ! D35 D(9,5,11,12) -128.6657 calculate D2E/DX2 analytically ! ! D36 D(9,5,11,13) 75.8327 calculate D2E/DX2 analytically ! ! D37 D(9,5,11,14) -26.197 calculate D2E/DX2 analytically ! ! D38 D(9,5,11,16) -0.0171 calculate D2E/DX2 analytically ! ! D39 D(8,6,9,5) -49.9455 calculate D2E/DX2 analytically ! ! D40 D(1,8,9,6) -122.7163 calculate D2E/DX2 analytically ! ! D41 D(10,8,9,6) 79.3402 calculate D2E/DX2 analytically ! ! D42 D(5,11,14,2) -52.0454 calculate D2E/DX2 analytically ! ! D43 D(5,11,14,15) -176.8954 calculate D2E/DX2 analytically ! ! D44 D(12,11,14,2) 70.8112 calculate D2E/DX2 analytically ! ! D45 D(12,11,14,15) -54.0387 calculate D2E/DX2 analytically ! ! D46 D(13,11,14,2) -174.9833 calculate D2E/DX2 analytically ! ! D47 D(13,11,14,15) 60.1667 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.288291 0.652512 0.300512 2 6 0 -1.229886 -0.757377 0.298505 3 1 0 -1.886814 1.144363 1.066829 4 1 0 -1.785425 -1.299214 1.063463 5 6 0 1.426367 0.749659 0.239103 6 1 0 1.921599 1.328228 -0.530580 7 1 0 1.250188 1.293372 1.159377 8 6 0 -0.446609 1.393813 -0.503056 9 1 0 -0.126582 1.038041 -1.477433 10 1 0 -0.375977 2.467890 -0.393980 11 6 0 1.483347 -0.630928 0.236447 12 1 0 1.353244 -1.190771 1.154751 13 1 0 2.024694 -1.163604 -0.535353 14 6 0 -0.329945 -1.424296 -0.507226 15 1 0 -0.171024 -2.489236 -0.401283 16 1 0 -0.041156 -1.040641 -1.480810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411100 0.000000 3 H 1.089673 2.153716 0.000000 4 H 2.153711 1.089665 2.445682 0.000000 5 C 2.717090 3.054565 3.437745 3.897827 0.000000 6 H 3.383888 3.868978 4.133948 4.815231 1.082778 7 H 2.755400 3.331282 3.141902 3.993200 1.083313 8 C 1.379738 2.425622 2.144983 3.390988 2.115130 9 H 2.158539 2.755860 3.095640 3.830232 2.332662 10 H 2.147145 3.407498 2.483609 4.278055 2.569349 11 C 3.055045 2.716887 3.898612 3.437358 1.381765 12 H 3.332435 2.755639 3.994816 3.141868 2.146865 13 H 3.869473 3.384174 4.815973 4.134200 2.149035 14 C 2.425695 1.379810 3.391090 2.145024 2.892701 15 H 3.407548 2.147144 4.278122 2.483531 3.667723 16 H 2.755943 2.158536 3.830294 3.095587 2.883903 6 7 8 9 10 6 H 0.000000 7 H 1.818780 0.000000 8 C 2.369276 2.377581 0.000000 9 H 2.275035 2.985541 1.085542 0.000000 10 H 2.568335 2.537090 1.081910 1.811224 0.000000 11 C 2.149114 2.146880 2.893297 2.883525 3.668405 12 H 3.083622 2.486284 3.559195 3.753117 4.332964 13 H 2.493969 3.083618 3.556510 3.219122 4.355566 14 C 3.556176 3.558104 2.820525 2.654386 3.894105 15 H 4.355321 4.331700 3.894145 3.688056 4.961366 16 H 3.219765 3.753102 2.654611 2.080440 3.688237 11 12 13 14 15 11 C 0.000000 12 H 1.083344 0.000000 13 H 1.082809 1.818801 0.000000 14 C 2.114358 2.376936 2.369194 0.000000 15 H 2.568452 2.535872 2.568356 1.081932 0.000000 16 H 2.332583 2.985477 2.275247 1.085567 1.811262 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.262124 -0.702524 -0.284978 2 6 0 -1.258415 0.708571 -0.285106 3 1 0 -1.849756 -1.218341 -1.043931 4 1 0 -1.843164 1.227332 -1.044268 5 6 0 1.454780 -0.694281 -0.254315 6 1 0 1.980750 -1.252077 0.510295 7 1 0 1.289417 -1.245779 -1.171960 8 6 0 -0.383294 -1.409449 0.509748 9 1 0 -0.066300 -1.040096 1.480055 10 1 0 -0.272305 -2.480142 0.400998 11 6 0 1.458209 0.687479 -0.253748 12 1 0 1.296115 1.240496 -1.171098 13 1 0 1.987191 1.241883 0.511295 14 6 0 -0.375954 1.411066 0.509651 15 1 0 -0.259655 2.481208 0.400799 16 1 0 -0.061509 1.040339 1.480291 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991997 3.8660995 2.4555914 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 144.0468403613 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 1\ts2-PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860204466 A.U. after 2 cycles NFock= 1 Conv=0.10D-08 -V/T= 1.0054 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.53D-01 Max=3.91D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.29D-02 Max=2.20D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=4.89D-03 Max=3.27D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.42D-04 Max=8.91D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.67D-04 Max=1.21D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.69D-05 Max=1.10D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.46D-06 Max=1.11D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=3.61D-07 Max=2.26D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 20 RMS=5.65D-08 Max=7.31D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 1 RMS=1.52D-08 Max=1.66D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=2.53D-09 Max=1.23D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 54.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.05766 -0.95267 -0.92622 -0.80597 -0.75185 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46228 -0.46105 -0.44023 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03066 0.09826 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20969 0.21010 0.21629 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23495 0.23825 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24461 0.24928 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.153805 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.153993 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.862502 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.862491 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.280338 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862547 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.856142 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.268542 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850782 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865330 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280330 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856137 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.862552 0.000000 0.000000 0.000000 14 C 0.000000 4.268363 0.000000 0.000000 15 H 0.000000 0.000000 0.865347 0.000000 16 H 0.000000 0.000000 0.000000 0.850800 Mulliken charges: 1 1 C -0.153805 2 C -0.153993 3 H 0.137498 4 H 0.137509 5 C -0.280338 6 H 0.137453 7 H 0.143858 8 C -0.268542 9 H 0.149218 10 H 0.134670 11 C -0.280330 12 H 0.143863 13 H 0.137448 14 C -0.268363 15 H 0.134653 16 H 0.149200 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016307 2 C -0.016484 5 C 0.000973 8 C 0.015347 11 C 0.000982 14 C 0.015490 APT charges: 1 1 C -0.194089 2 C -0.194633 3 H 0.154254 4 H 0.154299 5 C -0.303711 6 H 0.150702 7 H 0.135690 8 C -0.219971 9 H 0.122246 10 H 0.154933 11 C -0.303814 12 H 0.135730 13 H 0.150703 14 C -0.219570 15 H 0.154942 16 H 0.122212 Sum of APT charges = -0.00008 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.039835 2 C -0.040334 5 C -0.017319 8 C 0.057208 11 C -0.017381 14 C 0.057584 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5317 Y= -0.0009 Z= 0.1477 Tot= 0.5518 N-N= 1.440468403613D+02 E-N=-2.461436223930D+02 KE=-2.102705538363D+01 Exact polarizability: 62.761 0.014 67.156 6.716 -0.020 33.557 Approx polarizability: 52.478 0.018 60.150 7.645 -0.020 24.970 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -948.5824 -3.1163 -1.2192 -0.1375 -0.0060 2.3351 Low frequencies --- 4.7530 145.0807 200.5350 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5141043 4.9017188 3.6315653 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 -- -948.5824 145.0806 200.5350 Red. masses -- 6.8313 2.0455 4.7253 Frc consts -- 3.6216 0.0254 0.1120 IR Inten -- 15.7331 0.5779 2.1964 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.11 0.04 -0.01 0.02 -0.05 0.12 0.08 -0.06 2 6 0.03 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 1 0.10 -0.05 -0.13 0.00 0.08 0.10 -0.22 0.04 0.12 5 6 0.31 0.14 -0.12 0.07 0.04 0.16 -0.02 -0.21 0.09 6 1 -0.19 -0.05 0.08 0.02 0.28 0.37 0.09 -0.09 0.12 7 1 -0.19 -0.05 0.08 0.20 -0.21 0.29 0.17 -0.30 0.09 8 6 -0.33 -0.09 0.09 -0.07 -0.05 -0.05 0.24 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 0.01 -0.21 -0.09 12 1 -0.19 0.05 0.08 -0.20 -0.21 -0.30 -0.17 -0.30 -0.09 13 1 -0.19 0.05 0.08 -0.02 0.28 -0.37 -0.09 -0.09 -0.12 14 6 -0.33 0.09 0.09 0.07 -0.05 0.05 -0.24 0.15 0.10 15 1 -0.10 0.06 0.07 0.06 -0.04 0.14 -0.26 0.14 0.10 16 1 0.25 -0.07 -0.17 0.10 -0.12 0.02 -0.03 0.10 0.01 4 5 6 A A A Frequencies -- 272.3271 355.0680 406.8718 Red. masses -- 2.6565 2.7484 2.0297 Frc consts -- 0.1161 0.2041 0.1980 IR Inten -- 0.4119 0.6349 1.2544 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.00 0.09 -0.13 0.00 -0.04 -0.11 0.03 0.12 2 6 -0.14 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 -0.10 0.10 -0.39 -0.01 0.36 4 1 -0.33 -0.04 0.21 -0.19 0.11 0.10 0.39 -0.01 -0.36 5 6 0.10 0.00 0.07 0.11 0.00 0.00 0.11 -0.03 -0.02 6 1 0.03 0.01 0.13 0.09 -0.01 0.01 0.17 0.03 -0.01 7 1 0.20 0.00 0.06 0.09 -0.01 0.01 0.18 -0.06 -0.01 8 6 0.03 -0.07 -0.16 0.02 0.22 0.01 0.05 0.01 -0.06 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 1 0.20 0.00 0.06 0.09 0.01 0.01 -0.18 -0.06 0.01 13 1 0.03 -0.01 0.13 0.09 0.01 0.01 -0.17 0.03 0.01 14 6 0.03 0.07 -0.16 0.01 -0.22 0.01 -0.05 0.01 0.06 15 1 0.03 0.06 -0.35 0.09 -0.21 0.26 0.06 0.00 0.09 16 1 0.13 0.22 -0.14 0.02 -0.47 -0.07 -0.29 -0.02 0.13 7 8 9 A A A Frequencies -- 467.4883 592.4187 661.9956 Red. masses -- 3.6315 2.3565 1.0869 Frc consts -- 0.4676 0.4873 0.2806 IR Inten -- 3.5594 3.2315 5.9907 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.04 -0.07 0.12 0.13 0.13 0.00 0.00 0.02 2 6 -0.08 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 0.04 0.08 0.03 0.00 -0.01 4 1 -0.25 0.07 0.22 -0.22 0.05 -0.08 0.03 0.00 -0.01 5 6 0.27 -0.07 -0.11 -0.01 0.00 0.00 -0.02 0.00 -0.05 6 1 0.29 -0.06 -0.14 0.00 0.00 -0.01 -0.41 0.08 0.29 7 1 0.29 -0.05 -0.11 -0.04 0.01 0.00 0.47 -0.08 -0.08 8 6 -0.09 0.02 0.08 0.03 -0.09 0.07 0.01 0.01 0.01 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 1 -0.29 -0.05 0.11 0.04 0.01 0.00 0.47 0.07 -0.08 13 1 -0.30 -0.06 0.14 0.00 0.00 0.01 -0.41 -0.07 0.29 14 6 0.09 0.02 -0.08 -0.03 -0.09 -0.07 0.01 -0.01 0.01 15 1 0.09 0.02 -0.17 0.14 -0.08 0.30 0.02 -0.01 0.02 16 1 0.01 0.13 0.00 -0.10 -0.48 -0.17 -0.02 -0.02 0.02 10 11 12 A A A Frequencies -- 712.9450 796.7924 863.1583 Red. masses -- 1.1619 1.2234 1.0314 Frc consts -- 0.3480 0.4576 0.4527 IR Inten -- 23.7810 0.0024 9.0556 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 0.03 0.07 0.02 -0.03 -0.01 0.00 0.00 2 6 -0.05 -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 1 0.28 -0.03 -0.24 0.05 0.01 -0.06 0.03 0.00 -0.03 5 6 0.03 0.00 -0.02 -0.02 0.01 0.01 -0.01 0.00 -0.03 6 1 0.04 -0.01 -0.04 -0.06 0.02 0.04 0.22 0.42 0.16 7 1 -0.01 0.02 -0.02 -0.03 -0.02 0.03 -0.05 -0.42 0.26 8 6 0.00 0.04 0.02 0.02 -0.03 -0.03 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 1 -0.01 -0.02 -0.02 0.03 -0.02 -0.03 -0.04 0.42 0.26 13 1 0.04 0.01 -0.04 0.06 0.02 -0.04 0.21 -0.42 0.16 14 6 -0.01 -0.04 0.02 -0.02 -0.03 0.03 0.00 0.00 0.00 15 1 0.32 -0.10 -0.31 0.40 -0.11 -0.33 0.00 0.00 0.00 16 1 -0.29 0.16 0.18 -0.36 0.14 0.20 0.02 0.01 -0.01 13 14 15 A A A Frequencies -- 898.0001 924.2174 927.0464 Red. masses -- 1.2696 1.1337 1.0662 Frc consts -- 0.6032 0.5705 0.5399 IR Inten -- 8.8815 26.7904 0.8785 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 0.04 0.04 -0.02 -0.04 -0.01 0.00 -0.01 2 6 -0.01 0.04 0.04 0.04 0.02 -0.04 0.01 0.00 0.01 3 1 0.20 0.06 -0.19 -0.34 -0.02 0.27 0.00 0.02 -0.03 4 1 0.20 -0.06 -0.19 -0.33 0.02 0.27 0.00 0.02 0.03 5 6 -0.05 0.04 0.03 0.00 0.01 -0.01 0.01 0.00 0.05 6 1 -0.21 -0.03 0.10 -0.07 0.02 0.05 0.45 0.02 -0.25 7 1 -0.24 0.01 0.07 -0.09 -0.02 0.03 -0.46 -0.02 0.13 8 6 0.03 -0.01 -0.05 -0.01 -0.04 0.01 0.00 0.00 0.00 9 1 0.27 0.26 -0.21 -0.27 0.11 0.05 0.04 -0.01 -0.02 10 1 0.32 0.02 0.06 0.45 0.02 -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 1 -0.24 -0.01 0.07 -0.10 0.02 0.03 0.46 -0.02 -0.13 13 1 -0.21 0.03 0.10 -0.07 -0.02 0.05 -0.45 0.03 0.25 14 6 0.03 0.01 -0.05 -0.01 0.04 0.01 0.00 0.00 0.00 15 1 0.32 -0.02 0.06 0.45 -0.03 -0.03 0.01 0.00 0.02 16 1 0.27 -0.26 -0.21 -0.27 -0.11 0.05 -0.05 -0.01 0.02 16 17 18 A A A Frequencies -- 954.6920 973.5424 1035.6143 Red. masses -- 1.3242 1.4213 1.1318 Frc consts -- 0.7111 0.7937 0.7152 IR Inten -- 5.4548 2.0756 0.7629 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.03 -0.10 -0.02 0.08 -0.01 0.02 0.02 2 6 -0.04 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 1 0.10 -0.11 -0.17 -0.48 0.04 0.42 0.03 0.07 0.00 5 6 0.02 -0.03 -0.01 -0.01 0.00 0.00 -0.04 0.00 0.02 6 1 0.21 0.02 -0.10 0.00 0.02 0.01 0.28 0.05 -0.16 7 1 0.21 0.02 -0.07 0.04 -0.01 0.00 0.29 0.10 -0.10 8 6 0.01 -0.10 -0.03 0.02 0.02 -0.02 0.03 -0.03 -0.02 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 -0.07 0.27 11 6 0.02 0.03 -0.01 0.01 0.00 0.00 0.04 0.00 -0.02 12 1 0.20 -0.02 -0.07 -0.04 -0.01 0.00 -0.29 0.10 0.10 13 1 0.21 -0.02 -0.10 0.00 0.02 -0.01 -0.28 0.05 0.16 14 6 0.01 0.10 -0.03 -0.02 0.02 0.02 -0.03 -0.03 0.02 15 1 0.04 0.11 0.42 0.17 -0.01 -0.05 0.19 -0.08 -0.27 16 1 -0.31 -0.23 -0.01 -0.20 0.00 0.07 0.39 -0.02 -0.12 19 20 21 A A A Frequencies -- 1047.8404 1092.2756 1092.7016 Red. masses -- 1.4826 1.2193 1.3244 Frc consts -- 0.9591 0.8571 0.9317 IR Inten -- 10.1514 105.5153 7.9835 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 -0.07 0.00 -0.01 -0.03 -0.01 -0.02 0.00 2 6 0.01 -0.06 0.07 -0.01 0.02 -0.02 0.01 -0.01 -0.01 3 1 -0.04 -0.20 0.06 0.00 -0.04 0.00 0.00 -0.09 0.04 4 1 0.04 -0.20 -0.06 0.00 0.07 0.01 0.00 -0.06 -0.03 5 6 -0.03 0.00 0.01 -0.06 -0.01 0.03 0.07 0.01 -0.01 6 1 0.13 0.01 -0.08 0.36 0.09 -0.18 -0.18 -0.07 0.09 7 1 0.20 0.04 -0.05 0.43 0.08 -0.12 -0.25 0.01 0.04 8 6 -0.01 0.10 0.04 -0.07 -0.02 0.05 0.05 0.03 -0.02 9 1 0.15 -0.31 0.10 0.39 0.08 -0.14 -0.23 -0.12 0.12 10 1 -0.39 0.05 -0.28 0.32 0.04 -0.17 -0.25 -0.02 0.06 11 6 0.03 0.00 -0.01 -0.02 0.01 0.02 -0.10 0.01 0.02 12 1 -0.20 0.04 0.05 0.28 -0.08 -0.09 0.42 -0.03 -0.09 13 1 -0.13 0.02 0.08 0.24 -0.05 -0.12 0.33 -0.11 -0.17 14 6 0.01 0.10 -0.04 -0.04 0.01 0.04 -0.07 0.04 0.05 15 1 0.39 0.05 0.28 0.18 -0.03 -0.13 0.37 -0.04 -0.13 16 1 -0.15 -0.31 -0.10 0.25 -0.02 -0.08 0.39 -0.15 -0.17 22 23 24 A A A Frequencies -- 1132.4225 1176.4503 1247.8499 Red. masses -- 1.4926 1.2991 1.1550 Frc consts -- 1.1278 1.0594 1.0596 IR Inten -- 0.3242 3.2344 0.8773 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.06 0.07 0.04 -0.01 -0.03 -0.02 2 6 0.00 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 1 -0.01 0.01 0.01 -0.20 -0.60 -0.13 0.26 0.55 0.21 5 6 0.05 0.00 0.14 -0.01 0.00 0.00 0.01 0.00 0.00 6 1 -0.14 -0.46 -0.12 0.05 0.01 -0.03 -0.04 0.00 0.03 7 1 0.03 0.44 -0.17 0.04 0.00 -0.01 -0.01 0.01 -0.01 8 6 -0.01 0.00 0.00 -0.03 0.04 -0.02 0.05 0.00 0.05 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 1 -0.03 0.44 0.17 0.04 0.00 -0.01 0.01 0.01 0.01 13 1 0.14 -0.46 0.12 0.05 -0.01 -0.03 0.04 0.00 -0.03 14 6 0.01 0.00 0.00 -0.04 -0.04 -0.02 -0.05 0.00 -0.05 15 1 -0.03 0.00 0.02 -0.04 -0.06 -0.14 -0.03 -0.01 -0.08 16 1 -0.07 0.04 0.04 -0.04 -0.17 -0.05 -0.12 -0.20 -0.10 25 26 27 A A A Frequencies -- 1298.0780 1306.1326 1324.1629 Red. masses -- 1.1635 1.0427 1.1123 Frc consts -- 1.1551 1.0481 1.1491 IR Inten -- 4.1907 0.3231 23.8769 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.04 0.05 0.01 0.00 0.01 0.00 0.00 0.00 2 6 0.04 -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 1 0.19 0.29 0.16 0.00 0.01 0.01 0.00 0.01 0.00 5 6 -0.01 0.00 0.00 0.00 0.04 0.00 0.00 0.07 0.00 6 1 0.03 0.00 -0.02 0.08 0.43 0.23 -0.07 -0.39 -0.29 7 1 0.02 -0.01 0.00 -0.11 0.44 -0.22 0.15 -0.41 0.26 8 6 -0.02 -0.01 -0.03 0.00 0.01 -0.01 0.00 0.00 0.00 9 1 -0.19 0.42 -0.12 -0.04 -0.02 0.01 -0.01 -0.02 0.01 10 1 -0.16 0.02 -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 1 0.02 0.01 0.00 -0.11 -0.44 -0.22 -0.15 -0.41 -0.26 13 1 0.03 0.00 -0.02 0.08 -0.43 0.23 0.07 -0.39 0.28 14 6 -0.02 0.01 -0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 15 1 -0.16 -0.01 -0.30 -0.04 0.00 0.02 -0.01 0.00 -0.02 16 1 -0.19 -0.42 -0.12 -0.04 0.02 0.01 0.01 -0.02 -0.01 28 29 30 A A A Frequencies -- 1328.2325 1388.7060 1443.9756 Red. masses -- 1.1035 2.1698 3.9008 Frc consts -- 1.1470 2.4654 4.7921 IR Inten -- 9.6774 15.5378 1.3765 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 -0.03 -0.07 -0.12 -0.06 0.05 -0.21 0.04 2 6 0.02 0.03 0.03 -0.07 0.12 -0.07 0.05 0.21 0.04 3 1 0.05 -0.17 0.05 -0.15 0.18 -0.18 -0.09 0.03 0.01 4 1 -0.06 -0.17 -0.05 -0.15 -0.18 -0.18 -0.09 -0.03 0.01 5 6 0.00 0.00 0.00 0.02 -0.04 -0.01 -0.07 0.26 0.03 6 1 0.00 0.00 0.01 -0.05 0.02 0.08 0.14 -0.04 -0.31 7 1 0.00 0.02 -0.01 -0.08 0.03 -0.02 0.30 -0.06 0.12 8 6 -0.03 0.02 -0.03 0.10 -0.07 0.12 0.03 0.08 -0.06 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 -0.25 0.03 12 1 0.00 0.02 0.01 -0.08 -0.03 -0.02 0.30 0.05 0.12 13 1 0.00 0.00 -0.01 -0.05 -0.02 0.08 0.14 0.04 -0.31 14 6 0.03 0.02 0.03 0.10 0.07 0.12 0.03 -0.08 -0.06 15 1 -0.26 0.01 -0.42 -0.25 0.06 -0.41 -0.24 -0.02 -0.05 16 1 -0.15 -0.44 -0.09 -0.01 -0.32 -0.01 -0.25 0.08 0.09 31 32 33 A A A Frequencies -- 1605.8815 1609.6945 2704.6823 Red. masses -- 8.9508 7.0483 1.0872 Frc consts -- 13.6000 10.7602 4.6859 IR Inten -- 1.6013 0.1675 0.7441 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.34 -0.12 -0.25 0.21 -0.24 0.00 0.00 0.00 2 6 -0.15 -0.35 -0.13 0.25 0.20 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 1 0.01 -0.02 -0.07 -0.08 -0.37 -0.01 -0.02 0.02 -0.03 5 6 0.01 0.39 0.00 0.01 0.02 -0.01 -0.02 0.00 -0.05 6 1 -0.11 0.00 -0.18 -0.06 -0.03 0.01 0.24 -0.27 0.33 7 1 0.08 0.00 0.19 0.00 -0.02 0.02 0.06 0.26 0.39 8 6 0.12 -0.14 0.12 0.20 -0.19 0.20 0.00 0.01 0.01 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 0.00 0.01 0.02 0.00 0.05 12 1 0.08 0.00 0.19 0.00 -0.02 -0.01 -0.06 0.26 -0.39 13 1 -0.11 0.01 -0.18 0.05 -0.03 -0.02 -0.24 -0.27 -0.33 14 6 0.12 0.15 0.13 -0.20 -0.18 -0.20 0.00 0.01 -0.01 15 1 0.05 0.10 0.04 0.02 -0.16 0.09 -0.01 -0.09 0.00 16 1 0.12 -0.14 0.02 -0.09 0.16 -0.09 0.05 -0.05 0.14 34 35 36 A A A Frequencies -- 2708.7069 2711.7469 2735.8080 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7091 4.7169 4.8809 IR Inten -- 26.4384 10.0209 86.9625 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 2 6 0.01 0.00 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 1 -0.09 0.08 -0.11 -0.11 0.10 -0.14 0.02 -0.02 0.02 5 6 0.00 0.00 0.00 0.01 0.00 0.01 0.03 0.00 0.06 6 1 -0.03 0.04 -0.04 -0.06 0.07 -0.09 -0.24 0.29 -0.34 7 1 0.00 -0.02 -0.02 -0.02 -0.07 -0.10 -0.06 -0.27 -0.39 8 6 -0.01 -0.04 -0.04 0.01 0.04 0.04 0.00 0.00 0.00 9 1 0.18 0.16 0.52 -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 1 0.00 0.01 -0.02 0.01 -0.07 0.10 -0.06 0.27 -0.39 13 1 -0.03 -0.03 -0.04 0.06 0.07 0.09 -0.24 -0.29 -0.34 14 6 -0.01 0.04 -0.04 -0.01 0.04 -0.04 0.00 0.00 0.00 15 1 -0.05 -0.36 0.01 -0.05 -0.36 0.01 0.01 0.06 0.00 16 1 0.18 -0.17 0.53 0.16 -0.16 0.48 -0.01 0.01 -0.03 37 38 39 A A A Frequencies -- 2752.0791 2758.4337 2762.5914 Red. masses -- 1.0730 1.0529 1.0516 Frc consts -- 4.7882 4.7203 4.7288 IR Inten -- 65.8948 90.7484 28.1841 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.03 0.01 0.01 0.02 0.00 0.00 0.00 2 6 0.03 -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 0.01 4 1 -0.37 0.32 -0.47 -0.16 0.14 -0.20 -0.02 0.02 -0.03 5 6 0.00 0.00 0.00 0.01 -0.03 -0.01 0.01 -0.02 0.00 6 1 -0.01 0.01 -0.02 -0.19 0.20 -0.28 -0.11 0.12 -0.16 7 1 0.01 0.02 0.04 0.07 0.21 0.35 0.04 0.13 0.21 8 6 0.00 -0.02 -0.01 0.00 0.02 0.00 -0.01 0.03 -0.02 9 1 0.04 0.03 0.11 0.02 0.03 0.07 0.10 0.13 0.32 10 1 -0.02 0.16 0.01 0.03 -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 1 -0.01 0.02 -0.04 0.07 -0.21 0.36 -0.04 0.13 -0.21 13 1 0.01 0.01 0.02 -0.19 -0.20 -0.28 0.11 0.11 0.16 14 6 0.00 -0.02 0.01 0.00 -0.02 0.00 0.01 0.03 0.02 15 1 0.02 0.16 -0.01 0.04 0.28 -0.03 -0.06 -0.50 0.05 16 1 -0.04 0.03 -0.11 0.02 -0.04 0.07 -0.10 0.13 -0.32 40 41 42 A A A Frequencies -- 2763.7512 2771.6703 2774.1357 Red. masses -- 1.0706 1.0499 1.0525 Frc consts -- 4.8181 4.7522 4.7722 IR Inten -- 118.0691 24.7943 140.9133 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 2 6 -0.03 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 0.05 0.04 0.03 0.05 4 1 0.33 -0.29 0.42 0.04 -0.03 0.04 -0.04 0.03 -0.05 5 6 0.00 -0.01 -0.01 0.01 -0.02 0.00 -0.01 0.04 0.00 6 1 -0.07 0.08 -0.11 -0.12 0.12 -0.18 0.21 -0.22 0.31 7 1 0.03 0.10 0.17 0.04 0.11 0.19 -0.07 -0.22 -0.37 8 6 -0.01 0.00 -0.02 0.01 -0.03 0.02 -0.01 0.01 -0.01 9 1 0.07 0.07 0.20 -0.09 -0.12 -0.29 0.06 0.07 0.19 10 1 0.01 -0.11 -0.02 -0.06 0.51 0.05 0.03 -0.27 -0.03 11 6 0.00 0.01 0.00 0.01 0.02 0.00 0.01 0.04 0.00 12 1 0.03 -0.10 0.16 0.04 -0.12 0.20 0.07 -0.22 0.37 13 1 -0.07 -0.07 -0.10 -0.13 -0.13 -0.18 -0.21 -0.22 -0.31 14 6 -0.01 0.00 -0.02 0.01 0.03 0.02 0.01 0.01 0.01 15 1 0.01 0.09 -0.01 -0.06 -0.51 0.05 -0.03 -0.25 0.03 16 1 0.07 -0.07 0.20 -0.09 0.12 -0.29 -0.06 0.07 -0.18 ------------------- - 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 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 410.24307 466.81189 734.95175 X 0.99964 0.00106 0.02686 Y -0.00106 1.00000 -0.00007 Z -0.02686 0.00004 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21113 0.18554 0.11785 Rotational constants (GHZ): 4.39920 3.86610 2.45559 1 imaginary frequencies ignored. Zero-point vibrational energy 339295.6 (Joules/Mol) 81.09361 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.74 288.52 391.82 510.86 585.40 (Kelvin) 672.61 852.36 952.46 1025.77 1146.41 1241.89 1292.02 1329.74 1333.81 1373.59 1400.71 1490.02 1507.61 1571.54 1572.15 1629.30 1692.65 1795.38 1867.64 1879.23 1905.17 1911.03 1998.04 2077.56 2310.50 2315.99 3891.43 3897.22 3901.59 3936.21 3959.62 3968.77 3974.75 3976.42 3987.81 3991.36 Zero-point correction= 0.129231 (Hartree/Particle) Thermal correction to Energy= 0.135649 Thermal correction to Enthalpy= 0.136593 Thermal correction to Gibbs Free Energy= 0.099766 Sum of electronic and zero-point Energies= 0.242091 Sum of electronic and thermal Energies= 0.248509 Sum of electronic and thermal Enthalpies= 0.249453 Sum of electronic and thermal Free Energies= 0.212627 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.121 24.776 77.508 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.445 Vibrational 83.344 18.815 11.934 Vibration 1 0.616 1.908 2.736 Vibration 2 0.638 1.839 2.128 Vibration 3 0.675 1.724 1.581 Vibration 4 0.731 1.565 1.144 Vibration 5 0.772 1.455 0.938 Vibration 6 0.825 1.322 0.745 Vibration 7 0.950 1.048 0.463 Q Log10(Q) Ln(Q) Total Bot 0.129033D-45 -45.889298 -105.664014 Total V=0 0.356991D+14 13.552657 31.206145 Vib (Bot) 0.328728D-58 -58.483163 -134.662460 Vib (Bot) 1 0.139958D+01 0.145999 0.336175 Vib (Bot) 2 0.994113D+00 -0.002564 -0.005904 Vib (Bot) 3 0.708822D+00 -0.149463 -0.344151 Vib (Bot) 4 0.517900D+00 -0.285754 -0.657973 Vib (Bot) 5 0.435851D+00 -0.360662 -0.830456 Vib (Bot) 6 0.361572D+00 -0.441805 -1.017294 Vib (Bot) 7 0.254014D+00 -0.595142 -1.370364 Vib (V=0) 0.909478D+01 0.958792 2.207700 Vib (V=0) 1 0.198621D+01 0.298026 0.686231 Vib (V=0) 2 0.161277D+01 0.207573 0.477954 Vib (V=0) 3 0.136743D+01 0.135904 0.312931 Vib (V=0) 4 0.121988D+01 0.086315 0.198749 Vib (V=0) 5 0.116330D+01 0.065691 0.151260 Vib (V=0) 6 0.111704D+01 0.048067 0.110679 Vib (V=0) 7 0.106082D+01 0.025643 0.059046 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134297D+06 5.128067 11.807812 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011493 0.000014086 0.000000675 2 6 0.000025276 -0.000033077 -0.000017273 3 1 -0.000001473 0.000000934 -0.000001287 4 1 -0.000003491 -0.000001783 -0.000003276 5 6 -0.000001806 -0.000020514 0.000000765 6 1 0.000008921 -0.000001520 0.000001227 7 1 0.000002538 0.000003637 0.000001751 8 6 0.000000710 -0.000003551 0.000001206 9 1 -0.000012920 0.000001561 -0.000011239 10 1 -0.000000898 -0.000000123 0.000003699 11 6 0.000010396 0.000029446 0.000013950 12 1 0.000004603 0.000001039 -0.000000502 13 1 -0.000001913 -0.000001003 0.000002413 14 6 -0.000038558 0.000008791 0.000008339 15 1 0.000000668 0.000002651 0.000000247 16 1 -0.000003547 -0.000000575 -0.000000694 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038558 RMS 0.000011279 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000035960 RMS 0.000005165 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 --- -0.09072 0.00167 0.00612 0.00756 0.01017 Eigenvalues --- 0.01227 0.01520 0.01645 0.01868 0.02038 Eigenvalues --- 0.02118 0.02495 0.02570 0.02884 0.03174 Eigenvalues --- 0.03908 0.04340 0.04543 0.04730 0.05585 Eigenvalues --- 0.06034 0.06111 0.06927 0.08345 0.09931 Eigenvalues --- 0.10827 0.10936 0.12413 0.21566 0.22361 Eigenvalues --- 0.24866 0.26004 0.26487 0.26990 0.27081 Eigenvalues --- 0.27204 0.27700 0.27823 0.39976 0.54355 Eigenvalues --- 0.55792 0.63920 Eigenvectors required to have negative eigenvalues: R16 R8 D13 D16 A20 1 0.57074 0.51302 0.21237 0.19377 0.17080 D6 R1 R10 D9 R9 1 -0.16617 0.15522 -0.15261 -0.14901 0.13919 Angle between quadratic step and forces= 70.35 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00029015 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66659 0.00001 0.00000 0.00001 0.00001 2.66661 R2 2.05918 0.00000 0.00000 -0.00001 -0.00001 2.05918 R3 2.60733 -0.00001 0.00000 0.00005 0.00005 2.60738 R4 2.05917 0.00000 0.00000 0.00001 0.00001 2.05918 R5 2.60746 -0.00004 0.00000 -0.00008 -0.00008 2.60738 R6 2.04615 0.00000 0.00000 0.00004 0.00004 2.04619 R7 2.04717 0.00000 0.00000 0.00003 0.00003 2.04720 R8 3.99702 0.00000 0.00000 -0.00075 -0.00075 3.99626 R9 4.40809 0.00001 0.00000 0.00029 0.00029 4.40839 R10 2.61116 -0.00002 0.00000 -0.00002 -0.00002 2.61114 R11 4.29919 0.00001 0.00000 0.00068 0.00068 4.29987 R12 2.05138 0.00000 0.00000 0.00003 0.00003 2.05141 R13 2.04451 0.00000 0.00000 0.00002 0.00002 2.04454 R14 2.04722 0.00000 0.00000 -0.00003 -0.00003 2.04720 R15 2.04621 0.00000 0.00000 -0.00002 -0.00002 2.04619 R16 3.99556 0.00002 0.00000 0.00070 0.00070 3.99626 R17 4.40794 0.00001 0.00000 0.00044 0.00044 4.40838 R18 2.04456 0.00000 0.00000 -0.00002 -0.00002 2.04454 R19 2.05142 0.00000 0.00000 -0.00002 -0.00002 2.05141 A1 2.06544 0.00000 0.00000 0.00001 0.00001 2.06545 A2 2.10684 0.00000 0.00000 0.00000 0.00000 2.10684 A3 2.09686 0.00000 0.00000 -0.00001 -0.00001 2.09686 A4 2.06545 0.00000 0.00000 0.00001 0.00001 2.06545 A5 2.10686 0.00000 0.00000 -0.00001 -0.00001 2.10684 A6 2.09684 0.00000 0.00000 0.00002 0.00002 2.09686 A7 1.99331 0.00000 0.00000 -0.00007 -0.00007 1.99325 A8 1.56365 0.00000 0.00000 0.00035 0.00035 1.56401 A9 2.11024 0.00000 0.00000 -0.00011 -0.00011 2.11013 A10 1.57201 0.00000 0.00000 0.00008 0.00008 1.57209 A11 2.04295 0.00000 0.00000 0.00002 0.00002 2.04296 A12 2.10576 0.00000 0.00000 -0.00002 -0.00002 2.10574 A13 1.91785 0.00000 0.00000 0.00005 0.00005 1.91790 A14 1.72092 0.00000 0.00000 0.00021 0.00021 1.72113 A15 1.74387 0.00000 0.00000 0.00014 0.00014 1.74401 A16 2.12530 0.00000 0.00000 -0.00009 -0.00009 2.12521 A17 2.11122 0.00000 0.00000 -0.00009 -0.00009 2.11113 A18 1.78151 0.00000 0.00000 -0.00016 -0.00016 1.78134 A19 1.97862 0.00000 0.00000 0.00000 0.00000 1.97862 A20 1.42026 0.00000 0.00000 -0.00032 -0.00032 1.41994 A21 2.10569 0.00000 0.00000 0.00005 0.00005 2.10574 A22 2.11006 0.00000 0.00000 0.00007 0.00007 2.11013 A23 1.91795 0.00000 0.00000 -0.00005 -0.00005 1.91790 A24 1.72133 0.00000 0.00000 -0.00020 -0.00020 1.72113 A25 1.99326 0.00000 0.00000 -0.00001 -0.00001 1.99325 A26 1.57204 0.00000 0.00000 0.00005 0.00005 1.57209 A27 2.04293 0.00000 0.00000 0.00003 0.00003 2.04296 A28 1.56427 0.00000 0.00000 -0.00026 -0.00026 1.56401 A29 1.28241 0.00000 0.00000 -0.00006 -0.00006 1.28235 A30 1.74426 0.00000 0.00000 -0.00026 -0.00026 1.74401 A31 2.11107 0.00000 0.00000 0.00005 0.00005 2.11113 A32 2.12515 0.00000 0.00000 0.00006 0.00006 2.12521 A33 1.78127 0.00000 0.00000 0.00007 0.00007 1.78134 A34 1.97861 0.00000 0.00000 0.00000 0.00000 1.97862 D1 -0.00021 0.00000 0.00000 0.00021 0.00021 0.00000 D2 -2.96274 0.00000 0.00000 0.00012 0.00012 -2.96261 D3 2.96239 0.00000 0.00000 0.00023 0.00023 2.96261 D4 -0.00014 0.00000 0.00000 0.00014 0.00014 0.00000 D5 -1.04044 0.00000 0.00000 -0.00025 -0.00025 -1.04069 D6 0.58382 0.00000 0.00000 0.00043 0.00043 0.58425 D7 -2.97149 0.00000 0.00000 -0.00011 -0.00011 -2.97159 D8 1.91894 0.00000 0.00000 -0.00023 -0.00023 1.91871 D9 -2.73998 0.00000 0.00000 0.00045 0.00045 -2.73953 D10 -0.01211 0.00000 0.00000 -0.00008 -0.00008 -0.01219 D11 1.04084 0.00000 0.00000 -0.00015 -0.00015 1.04069 D12 2.97181 0.00000 0.00000 -0.00022 -0.00022 2.97159 D13 -0.58436 0.00000 0.00000 0.00011 0.00011 -0.58425 D14 -1.91848 0.00000 0.00000 -0.00024 -0.00024 -1.91871 D15 0.01249 0.00000 0.00000 -0.00030 -0.00030 0.01219 D16 2.73951 0.00000 0.00000 0.00003 0.00003 2.73953 D17 3.05478 0.00000 0.00000 -0.00033 -0.00033 3.05445 D18 -1.04927 0.00000 0.00000 -0.00043 -0.00043 -1.04971 D19 -1.23509 0.00000 0.00000 -0.00040 -0.00040 -1.23549 D20 0.94404 0.00000 0.00000 -0.00050 -0.00050 0.94354 D21 0.90920 0.00000 0.00000 -0.00038 -0.00038 0.90882 D22 3.08833 0.00000 0.00000 -0.00048 -0.00048 3.08785 D23 2.71425 0.00000 0.00000 0.00004 0.00004 2.71429 D24 0.00024 0.00000 0.00000 -0.00024 -0.00024 0.00000 D25 -1.78052 0.00000 0.00000 0.00009 0.00009 -1.78043 D26 -1.32359 0.00000 0.00000 -0.00006 -0.00006 -1.32365 D27 -0.00059 0.00000 0.00000 0.00059 0.00059 0.00000 D28 -2.71460 0.00000 0.00000 0.00031 0.00031 -2.71429 D29 1.78783 0.00000 0.00000 0.00064 0.00064 1.78847 D30 2.24476 0.00000 0.00000 0.00049 0.00049 2.24525 D31 -1.78893 0.00000 0.00000 0.00046 0.00046 -1.78847 D32 1.78024 0.00000 0.00000 0.00019 0.00019 1.78043 D33 -0.00052 0.00000 0.00000 0.00052 0.00052 0.00000 D34 0.45641 0.00000 0.00000 0.00037 0.00037 0.45678 D35 -2.24564 0.00000 0.00000 0.00039 0.00039 -2.24525 D36 1.32353 0.00000 0.00000 0.00012 0.00012 1.32365 D37 -0.45722 0.00000 0.00000 0.00045 0.00045 -0.45678 D38 -0.00030 0.00000 0.00000 0.00030 0.00030 0.00000 D39 -0.87171 0.00000 0.00000 0.00058 0.00058 -0.87113 D40 -2.14180 0.00000 0.00000 -0.00033 -0.00033 -2.14214 D41 1.38475 0.00000 0.00000 0.00018 0.00018 1.38493 D42 -0.90836 0.00000 0.00000 -0.00046 -0.00046 -0.90882 D43 -3.08741 0.00000 0.00000 -0.00045 -0.00045 -3.08785 D44 1.23589 0.00000 0.00000 -0.00040 -0.00040 1.23549 D45 -0.94315 0.00000 0.00000 -0.00038 -0.00038 -0.94354 D46 -3.05403 0.00000 0.00000 -0.00041 -0.00041 -3.05444 D47 1.05011 0.00000 0.00000 -0.00040 -0.00040 1.04971 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000902 0.001800 YES RMS Displacement 0.000290 0.001200 YES Predicted change in Energy=-2.478126D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4111 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0897 -DE/DX = 0.0 ! ! R3 R(1,8) 1.3797 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0897 -DE/DX = 0.0 ! ! R5 R(2,14) 1.3798 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0828 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0833 -DE/DX = 0.0 ! ! R8 R(5,8) 2.1151 -DE/DX = 0.0 ! ! R9 R(5,9) 2.3327 -DE/DX = 0.0 ! ! R10 R(5,11) 1.3818 -DE/DX = 0.0 ! ! R11 R(6,9) 2.275 -DE/DX = 0.0 ! ! R12 R(8,9) 1.0855 -DE/DX = 0.0 ! ! R13 R(8,10) 1.0819 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0833 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0828 -DE/DX = 0.0 ! ! R16 R(11,14) 2.1144 -DE/DX = 0.0 ! ! R17 R(11,16) 2.3326 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0819 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0856 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.3412 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.713 -DE/DX = 0.0 ! ! A3 A(3,1,8) 120.1415 -DE/DX = 0.0 ! ! A4 A(1,2,4) 118.3414 -DE/DX = 0.0 ! ! A5 A(1,2,14) 120.7139 -DE/DX = 0.0 ! ! A6 A(4,2,14) 120.1398 -DE/DX = 0.0 ! ! A7 A(6,5,7) 114.2085 -DE/DX = 0.0 ! ! A8 A(6,5,8) 89.5908 -DE/DX = 0.0 ! ! A9 A(6,5,11) 120.9077 -DE/DX = 0.0 ! ! A10 A(7,5,8) 90.0694 -DE/DX = 0.0 ! ! A11 A(7,5,9) 117.0523 -DE/DX = 0.0 ! ! A12 A(7,5,11) 120.6511 -DE/DX = 0.0 ! ! A13 A(8,5,11) 109.8846 -DE/DX = 0.0 ! ! A14 A(9,5,11) 98.6015 -DE/DX = 0.0 ! ! A15 A(1,8,5) 99.9163 -DE/DX = 0.0 ! ! A16 A(1,8,9) 121.7708 -DE/DX = 0.0 ! ! A17 A(1,8,10) 120.9637 -DE/DX = 0.0 ! ! A18 A(5,8,10) 102.0729 -DE/DX = 0.0 ! ! A19 A(9,8,10) 113.3664 -DE/DX = 0.0 ! ! A20 A(6,9,8) 81.3751 -DE/DX = 0.0 ! ! A21 A(5,11,12) 120.6473 -DE/DX = 0.0 ! ! A22 A(5,11,13) 120.8976 -DE/DX = 0.0 ! ! A23 A(5,11,14) 109.8903 -DE/DX = 0.0 ! ! A24 A(5,11,16) 98.6247 -DE/DX = 0.0 ! ! A25 A(12,11,13) 114.2054 -DE/DX = 0.0 ! ! A26 A(12,11,14) 90.0711 -DE/DX = 0.0 ! ! A27 A(12,11,16) 117.0514 -DE/DX = 0.0 ! ! A28 A(13,11,14) 89.6258 -DE/DX = 0.0 ! ! A29 A(13,11,16) 73.4767 -DE/DX = 0.0 ! ! A30 A(2,14,11) 99.939 -DE/DX = 0.0 ! ! A31 A(2,14,15) 120.9555 -DE/DX = 0.0 ! ! A32 A(2,14,16) 121.7621 -DE/DX = 0.0 ! ! A33 A(11,14,15) 102.0593 -DE/DX = 0.0 ! ! A34 A(15,14,16) 113.3662 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) -0.0119 -DE/DX = 0.0 ! ! D2 D(3,1,2,14) -169.7523 -DE/DX = 0.0 ! ! D3 D(8,1,2,4) 169.7323 -DE/DX = 0.0 ! ! D4 D(8,1,2,14) -0.0081 -DE/DX = 0.0 ! ! D5 D(2,1,8,5) -59.613 -DE/DX = 0.0 ! ! D6 D(2,1,8,9) 33.4503 -DE/DX = 0.0 ! ! D7 D(2,1,8,10) -170.2537 -DE/DX = 0.0 ! ! D8 D(3,1,8,5) 109.9471 -DE/DX = 0.0 ! ! D9 D(3,1,8,9) -156.9895 -DE/DX = 0.0 ! ! D10 D(3,1,8,10) -0.6936 -DE/DX = 0.0 ! ! D11 D(1,2,14,11) 59.6358 -DE/DX = 0.0 ! ! D12 D(1,2,14,15) 170.2723 -DE/DX = 0.0 ! ! D13 D(1,2,14,16) -33.4814 -DE/DX = 0.0 ! ! D14 D(4,2,14,11) -109.9207 -DE/DX = 0.0 ! ! D15 D(4,2,14,15) 0.7158 -DE/DX = 0.0 ! ! D16 D(4,2,14,16) 156.9621 -DE/DX = 0.0 ! ! D17 D(6,5,8,1) 175.0259 -DE/DX = 0.0 ! ! D18 D(6,5,8,10) -60.1189 -DE/DX = 0.0 ! ! D19 D(7,5,8,1) -70.7655 -DE/DX = 0.0 ! ! D20 D(7,5,8,10) 54.0897 -DE/DX = 0.0 ! ! D21 D(11,5,8,1) 52.0933 -DE/DX = 0.0 ! ! D22 D(11,5,8,10) 176.9484 -DE/DX = 0.0 ! ! D23 D(6,5,11,12) 155.5152 -DE/DX = 0.0 ! ! D24 D(6,5,11,13) 0.0136 -DE/DX = 0.0 ! ! D25 D(6,5,11,14) -102.0161 -DE/DX = 0.0 ! ! D26 D(6,5,11,16) -75.8362 -DE/DX = 0.0 ! ! D27 D(7,5,11,12) -0.0337 -DE/DX = 0.0 ! ! D28 D(7,5,11,13) -155.5352 -DE/DX = 0.0 ! ! D29 D(7,5,11,14) 102.435 -DE/DX = 0.0 ! ! D30 D(7,5,11,16) 128.615 -DE/DX = 0.0 ! ! D31 D(8,5,11,12) -102.4983 -DE/DX = 0.0 ! ! D32 D(8,5,11,13) 102.0002 -DE/DX = 0.0 ! ! D33 D(8,5,11,14) -0.0296 -DE/DX = 0.0 ! ! D34 D(8,5,11,16) 26.1504 -DE/DX = 0.0 ! ! D35 D(9,5,11,12) -128.6657 -DE/DX = 0.0 ! ! D36 D(9,5,11,13) 75.8327 -DE/DX = 0.0 ! ! D37 D(9,5,11,14) -26.197 -DE/DX = 0.0 ! ! D38 D(9,5,11,16) -0.0171 -DE/DX = 0.0 ! ! D39 D(8,6,9,5) -49.9455 -DE/DX = 0.0 ! ! D40 D(1,8,9,6) -122.7163 -DE/DX = 0.0 ! ! D41 D(10,8,9,6) 79.3402 -DE/DX = 0.0 ! ! D42 D(5,11,14,2) -52.0454 -DE/DX = 0.0 ! ! D43 D(5,11,14,15) -176.8954 -DE/DX = 0.0 ! ! D44 D(12,11,14,2) 70.8112 -DE/DX = 0.0 ! ! D45 D(12,11,14,15) -54.0387 -DE/DX = 0.0 ! ! D46 D(13,11,14,2) -174.9833 -DE/DX = 0.0 ! ! D47 D(13,11,14,15) 60.1667 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-286|Freq|RPM6|ZDO|C6H10|DY815|20-Feb-2018|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,-1.2882910195,0.652512086,0.3005121997|C,-1.2298 861443,-0.7573773053,0.2985051558|H,-1.8868138721,1.1443629249,1.06682 86435|H,-1.7854246643,-1.2992138292,1.0634633468|C,1.4263672521,0.7496 592435,0.2391025206|H,1.9215986966,1.328228433,-0.5305800257|H,1.25018 81791,1.2933718702,1.159376877|C,-0.4466091162,1.3938125537,-0.5030560 629|H,-0.1265822221,1.0380414985,-1.4774329866|H,-0.3759772165,2.46788 97905,-0.3939804705|C,1.4833465547,-0.6309281142,0.2364470053|H,1.3532 436901,-1.1907709875,1.1547512638|H,2.024694473,-1.1636037998,-0.53535 28433|C,-0.3299453785,-1.4242956108,-0.5072256505|H,-0.171023818,-2.48 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IT CAN BE A WONDERFUL METHOD FOR CREATING THE ILLUSION OF PROGRESS WHILE PRODUCING CONFUSION, INEFFICIENCY, AND DEMORALIZATION. -- PETRONIUS ARBITER, 210 B.C. Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 20 18:09:09 2018.