Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5820. 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 13-Mar-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\vh14\Desktop\TS-COMPUTATIONAL\exercise 1\opt-ts-pm6.ch k Default route: MaxDisk=10GB -------------------------------------------------------------------- # opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.14225 -0.87711 -0.29929 C -1.343 0.55706 -0.30505 H -1.63454 -1.44032 -1.09267 H -1.97238 0.95625 -1.10139 C -0.2485 -1.46863 0.52425 C -0.65134 1.37844 0.51355 H 0.10325 -1.01371 1.444 H -0.00071 -2.51883 0.44483 H -0.69329 2.45495 0.42087 H -0.1736 1.04644 1.42808 C 1.43682 0.85245 -0.25133 C 1.60072 -0.4868 -0.24702 H 1.12481 1.39507 -1.13422 H 1.78175 1.48444 0.55585 H 2.10573 -1.00702 0.55704 H 1.44428 -1.08978 -1.13308 Add virtual bond connecting atoms C11 and C6 Dist= 4.32D+00. Add virtual bond connecting atoms C11 and H10 Dist= 4.41D+00. Add virtual bond connecting atoms C12 and C5 Dist= 4.22D+00. Add virtual bond connecting atoms C12 and H7 Dist= 4.38D+00. Add virtual bond connecting atoms H14 and H10 Dist= 4.13D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4482 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0904 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.3516 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.0907 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.3502 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.0847 calculate D2E/DX2 analytically ! ! R7 R(5,8) 1.082 calculate D2E/DX2 analytically ! ! R8 R(5,12) 2.2312 calculate D2E/DX2 analytically ! ! R9 R(6,9) 1.0813 calculate D2E/DX2 analytically ! ! R10 R(6,10) 1.0839 calculate D2E/DX2 analytically ! ! R11 R(6,11) 2.2852 calculate D2E/DX2 analytically ! ! R12 R(7,12) 2.3194 calculate D2E/DX2 analytically ! ! R13 R(10,11) 2.3349 calculate D2E/DX2 analytically ! ! R14 R(10,14) 2.1854 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.3492 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0823 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.0816 calculate D2E/DX2 analytically ! ! R18 R(12,15) 1.0827 calculate D2E/DX2 analytically ! ! R19 R(12,16) 1.0831 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 116.49 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 121.8361 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 121.0513 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 116.4456 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 121.9394 calculate D2E/DX2 analytically ! ! A6 A(4,2,6) 121.0369 calculate D2E/DX2 analytically ! ! A7 A(1,5,7) 123.1964 calculate D2E/DX2 analytically ! ! A8 A(1,5,8) 122.107 calculate D2E/DX2 analytically ! ! A9 A(1,5,12) 98.3282 calculate D2E/DX2 analytically ! ! A10 A(7,5,8) 113.2695 calculate D2E/DX2 analytically ! ! A11 A(8,5,12) 102.2363 calculate D2E/DX2 analytically ! ! A12 A(2,6,9) 122.2615 calculate D2E/DX2 analytically ! ! A13 A(2,6,10) 123.4342 calculate D2E/DX2 analytically ! ! A14 A(2,6,11) 97.1887 calculate D2E/DX2 analytically ! ! A15 A(9,6,10) 113.2263 calculate D2E/DX2 analytically ! ! A16 A(9,6,11) 103.6453 calculate D2E/DX2 analytically ! ! A17 A(6,10,14) 89.7838 calculate D2E/DX2 analytically ! ! A18 A(6,11,12) 109.7791 calculate D2E/DX2 analytically ! ! A19 A(6,11,13) 83.9273 calculate D2E/DX2 analytically ! ! A20 A(6,11,14) 84.6712 calculate D2E/DX2 analytically ! ! A21 A(10,11,12) 99.4364 calculate D2E/DX2 analytically ! ! A22 A(10,11,13) 110.2595 calculate D2E/DX2 analytically ! ! A23 A(12,11,13) 122.3635 calculate D2E/DX2 analytically ! ! A24 A(12,11,14) 122.6045 calculate D2E/DX2 analytically ! ! A25 A(13,11,14) 114.0656 calculate D2E/DX2 analytically ! ! A26 A(5,12,11) 109.7069 calculate D2E/DX2 analytically ! ! A27 A(5,12,15) 85.3214 calculate D2E/DX2 analytically ! ! A28 A(5,12,16) 85.3021 calculate D2E/DX2 analytically ! ! A29 A(7,12,11) 98.592 calculate D2E/DX2 analytically ! ! A30 A(7,12,15) 69.5454 calculate D2E/DX2 analytically ! ! A31 A(7,12,16) 112.1297 calculate D2E/DX2 analytically ! ! A32 A(11,12,15) 122.4098 calculate D2E/DX2 analytically ! ! A33 A(11,12,16) 122.169 calculate D2E/DX2 analytically ! ! A34 A(15,12,16) 114.0428 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) 0.1434 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) -171.2184 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,4) 171.1825 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,6) -0.1793 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,7) 22.7046 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,8) -171.8532 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,12) -61.6878 calculate D2E/DX2 analytically ! ! D8 D(3,1,5,7) -166.6605 calculate D2E/DX2 analytically ! ! D9 D(3,1,5,8) -1.2183 calculate D2E/DX2 analytically ! ! D10 D(3,1,5,12) 108.9471 calculate D2E/DX2 analytically ! ! D11 D(1,2,6,9) 171.2661 calculate D2E/DX2 analytically ! ! D12 D(1,2,6,10) -21.4169 calculate D2E/DX2 analytically ! ! D13 D(1,2,6,11) 60.1164 calculate D2E/DX2 analytically ! ! D14 D(4,2,6,9) 0.2959 calculate D2E/DX2 analytically ! ! D15 D(4,2,6,10) 167.6129 calculate D2E/DX2 analytically ! ! D16 D(4,2,6,11) -110.8539 calculate D2E/DX2 analytically ! ! D17 D(1,5,12,11) 52.6207 calculate D2E/DX2 analytically ! ! D18 D(1,5,12,15) 175.4342 calculate D2E/DX2 analytically ! ! D19 D(1,5,12,16) -69.9278 calculate D2E/DX2 analytically ! ! D20 D(8,5,12,11) 178.1698 calculate D2E/DX2 analytically ! ! D21 D(8,5,12,15) -59.0167 calculate D2E/DX2 analytically ! ! D22 D(8,5,12,16) 55.6213 calculate D2E/DX2 analytically ! ! D23 D(2,6,10,14) 114.0695 calculate D2E/DX2 analytically ! ! D24 D(9,6,10,14) -77.5865 calculate D2E/DX2 analytically ! ! D25 D(2,6,11,12) -51.4364 calculate D2E/DX2 analytically ! ! D26 D(2,6,11,13) 70.8262 calculate D2E/DX2 analytically ! ! D27 D(2,6,11,14) -174.2264 calculate D2E/DX2 analytically ! ! D28 D(9,6,11,12) -177.1871 calculate D2E/DX2 analytically ! ! D29 D(9,6,11,13) -54.9245 calculate D2E/DX2 analytically ! ! D30 D(9,6,11,14) 60.0229 calculate D2E/DX2 analytically ! ! D31 D(6,10,11,14) 123.214 calculate D2E/DX2 analytically ! ! D32 D(6,11,12,5) -0.564 calculate D2E/DX2 analytically ! ! D33 D(6,11,12,7) -26.5589 calculate D2E/DX2 analytically ! ! D34 D(6,11,12,15) -97.7316 calculate D2E/DX2 analytically ! ! D35 D(6,11,12,16) 96.4733 calculate D2E/DX2 analytically ! ! D36 D(10,11,12,5) 25.389 calculate D2E/DX2 analytically ! ! D37 D(10,11,12,7) -0.6059 calculate D2E/DX2 analytically ! ! D38 D(10,11,12,15) -71.7786 calculate D2E/DX2 analytically ! ! D39 D(10,11,12,16) 122.4263 calculate D2E/DX2 analytically ! ! D40 D(13,11,12,5) -96.0036 calculate D2E/DX2 analytically ! ! D41 D(13,11,12,7) -121.9985 calculate D2E/DX2 analytically ! ! D42 D(13,11,12,15) 166.8288 calculate D2E/DX2 analytically ! ! D43 D(13,11,12,16) 1.0337 calculate D2E/DX2 analytically ! ! D44 D(14,11,12,5) 95.9164 calculate D2E/DX2 analytically ! ! D45 D(14,11,12,7) 69.9215 calculate D2E/DX2 analytically ! ! D46 D(14,11,12,15) -1.2512 calculate D2E/DX2 analytically ! ! D47 D(14,11,12,16) -167.0463 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 -1.142253 -0.877110 -0.299287 2 6 0 -1.343000 0.557061 -0.305046 3 1 0 -1.634539 -1.440319 -1.092671 4 1 0 -1.972375 0.956247 -1.101392 5 6 0 -0.248496 -1.468628 0.524245 6 6 0 -0.651344 1.378440 0.513553 7 1 0 0.103253 -1.013706 1.443995 8 1 0 -0.000709 -2.518827 0.444825 9 1 0 -0.693292 2.454947 0.420871 10 1 0 -0.173601 1.046440 1.428081 11 6 0 1.436823 0.852450 -0.251332 12 6 0 1.600720 -0.486796 -0.247017 13 1 0 1.124808 1.395067 -1.134224 14 1 0 1.781751 1.484438 0.555853 15 1 0 2.105728 -1.007015 0.557043 16 1 0 1.444279 -1.089778 -1.133077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448164 0.000000 3 H 1.090416 2.166766 0.000000 4 H 2.166489 1.090701 2.420276 0.000000 5 C 1.351629 2.447259 2.129867 3.390350 0.000000 6 C 2.447285 1.350243 3.389990 2.128713 2.875447 7 H 2.146853 2.760091 3.104286 3.829875 1.084722 8 H 2.133556 3.438770 2.489272 4.284203 1.081954 9 H 3.438429 2.133318 4.283673 2.489867 3.950060 10 H 2.760821 2.147258 3.830470 3.105150 2.673592 11 C 3.105690 2.795989 3.924017 3.515111 2.971401 12 C 2.771097 3.123859 3.477246 3.947067 2.231242 13 H 3.316545 2.734934 3.956657 3.128288 3.582908 14 H 3.854604 3.371238 4.789872 4.137500 3.583783 15 H 3.361481 3.883717 4.110828 4.820345 2.399278 16 H 2.725909 3.341652 3.098973 3.982555 2.399110 6 7 8 9 10 6 C 0.000000 7 H 2.675351 0.000000 8 H 3.951802 1.809568 0.000000 9 H 1.081303 3.703083 5.021820 0.000000 10 H 1.083893 2.078726 3.702406 1.807883 0.000000 11 C 2.285204 2.852206 3.730501 2.749044 2.334850 12 C 3.021484 2.319389 2.678128 3.789778 2.881836 13 H 2.422842 3.673279 4.367923 2.616707 2.893581 14 H 2.435770 3.137973 4.383563 2.661944 2.185412 15 H 3.646057 2.190122 2.595235 4.454014 3.189157 16 H 3.632510 2.906104 2.572926 4.421430 3.706817 11 12 13 14 15 11 C 0.000000 12 C 1.349244 0.000000 13 H 1.082259 2.134253 0.000000 14 H 1.081634 2.136150 1.815467 0.000000 15 H 2.135068 1.082670 3.097190 2.512429 0.000000 16 H 2.133021 1.083127 2.505298 3.097250 1.816830 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 1.142253 0.877110 -0.299287 2 6 0 1.343000 -0.557061 -0.305046 3 1 0 1.634539 1.440319 -1.092671 4 1 0 1.972375 -0.956247 -1.101392 5 6 0 0.248496 1.468628 0.524245 6 6 0 0.651344 -1.378440 0.513553 7 1 0 -0.103253 1.013706 1.443995 8 1 0 0.000709 2.518827 0.444825 9 1 0 0.693292 -2.454947 0.420871 10 1 0 0.173601 -1.046440 1.428081 11 6 0 -1.436823 -0.852450 -0.251332 12 6 0 -1.600720 0.486796 -0.247017 13 1 0 -1.124808 -1.395067 -1.134224 14 1 0 -1.781751 -1.484438 0.555853 15 1 0 -2.105728 1.007015 0.557043 16 1 0 -1.444279 1.089778 -1.133077 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3044339 3.6847900 2.3605669 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 143.1961009728 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.103998904993 A.U. after 15 cycles NFock= 14 Conv=0.36D-08 -V/T= 1.0049 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.60D-02 Max=1.12D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.31D-03 Max=2.75D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.87D-04 Max=4.18D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.36D-05 Max=5.46D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.04D-05 Max=1.05D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.11D-06 Max=1.67D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.77D-07 Max=2.41D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 37 RMS=4.86D-08 Max=3.10D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=7.72D-09 Max=5.73D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 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 -- -1.05694 -0.96036 -0.93493 -0.80539 -0.75249 Alpha occ. eigenvalues -- -0.66242 -0.62069 -0.58837 -0.53906 -0.51647 Alpha occ. eigenvalues -- -0.50946 -0.46036 -0.45239 -0.43903 -0.42941 Alpha occ. eigenvalues -- -0.34217 -0.33510 Alpha virt. eigenvalues -- 0.01598 0.04131 0.08966 0.17387 0.19486 Alpha virt. eigenvalues -- 0.20975 0.21635 0.21724 0.21996 0.22071 Alpha virt. eigenvalues -- 0.22916 0.23559 0.23787 0.23825 0.24669 Alpha virt. eigenvalues -- 0.24689 0.24888 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.139862 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.132313 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.862929 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.863468 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.285675 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.293303 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.846309 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.860848 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.860259 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.846079 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.291364 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.285875 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.854148 0.000000 0.000000 0.000000 14 H 0.000000 0.861550 0.000000 0.000000 15 H 0.000000 0.000000 0.861477 0.000000 16 H 0.000000 0.000000 0.000000 0.854540 Mulliken charges: 1 1 C -0.139862 2 C -0.132313 3 H 0.137071 4 H 0.136532 5 C -0.285675 6 C -0.293303 7 H 0.153691 8 H 0.139152 9 H 0.139741 10 H 0.153921 11 C -0.291364 12 C -0.285875 13 H 0.145852 14 H 0.138450 15 H 0.138523 16 H 0.145460 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.002791 2 C 0.004219 5 C 0.007168 6 C 0.000359 11 C -0.007063 12 C -0.001892 APT charges: 1 1 C -0.139862 2 C -0.132313 3 H 0.137071 4 H 0.136532 5 C -0.285675 6 C -0.293303 7 H 0.153691 8 H 0.139152 9 H 0.139741 10 H 0.153921 11 C -0.291364 12 C -0.285875 13 H 0.145852 14 H 0.138450 15 H 0.138523 16 H 0.145460 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.002791 2 C 0.004219 5 C 0.007168 6 C 0.000359 11 C -0.007063 12 C -0.001892 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2297 Y= 0.0049 Z= 0.1126 Tot= 0.2559 N-N= 1.431961009728D+02 E-N=-2.443587646946D+02 KE=-2.101535781229D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 35.082 -2.408 55.346 -13.502 -1.871 26.546 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 0.000007402 -0.000015414 0.000001440 2 6 -0.000009559 0.000010759 -0.000015581 3 1 -0.000001481 0.000002041 0.000001909 4 1 -0.000003433 -0.000003249 -0.000000658 5 6 -0.019887620 -0.010548591 0.008276648 6 6 -0.019126748 0.004822919 0.007017072 7 1 0.000002085 -0.000006170 0.000017319 8 1 0.000007555 -0.000000958 0.000003963 9 1 -0.000000364 0.000003772 0.000002685 10 1 0.000000371 0.000000237 -0.000008509 11 6 0.019129345 -0.004825168 -0.006998519 12 6 0.019898200 0.010554525 -0.008297699 13 1 -0.000010992 -0.000001639 0.000010753 14 1 0.000015619 0.000011109 -0.000005589 15 1 -0.000022577 -0.000000338 -0.000001402 16 1 0.000002196 -0.000003837 -0.000003832 ------------------------------------------------------------------- Cartesian Forces: Max 0.019898200 RMS 0.006500015 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019355243 RMS 0.002810922 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 --- -0.00214 0.00154 0.00515 0.00758 0.01017 Eigenvalues --- 0.01115 0.01279 0.01449 0.01573 0.01847 Eigenvalues --- 0.02051 0.02115 0.02482 0.02550 0.03003 Eigenvalues --- 0.03301 0.03850 0.04229 0.04472 0.05400 Eigenvalues --- 0.05795 0.05987 0.06492 0.07985 0.08879 Eigenvalues --- 0.10763 0.11002 0.12046 0.21941 0.22831 Eigenvalues --- 0.25141 0.26099 0.26411 0.27119 0.27298 Eigenvalues --- 0.27397 0.27678 0.27942 0.40261 0.62209 Eigenvalues --- 0.63595 0.71845 Eigenvectors required to have negative eigenvalues: R8 R11 D5 D12 D42 1 0.48377 0.46604 -0.25378 0.23426 0.20765 D47 D8 D15 D23 A17 1 -0.20502 -0.18228 0.16673 -0.16063 0.15043 RFO step: Lambda0=2.031986277D-02 Lambda=-6.20050393D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.474 Iteration 1 RMS(Cart)= 0.03135385 RMS(Int)= 0.00163162 Iteration 2 RMS(Cart)= 0.00127206 RMS(Int)= 0.00091414 Iteration 3 RMS(Cart)= 0.00000196 RMS(Int)= 0.00091414 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00091414 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73663 0.00120 0.00000 -0.02143 -0.02115 2.71549 R2 2.06059 0.00000 0.00000 -0.00098 -0.00098 2.05961 R3 2.55421 0.00043 0.00000 0.01525 0.01533 2.56954 R4 2.06113 0.00000 0.00000 -0.00105 -0.00105 2.06007 R5 2.55159 0.00083 0.00000 0.01555 0.01576 2.56734 R6 2.04983 -0.00074 0.00000 -0.00007 -0.00006 2.04977 R7 2.04460 0.00000 0.00000 0.00154 0.00154 2.04614 R8 4.21644 0.01936 0.00000 -0.13038 -0.13043 4.08601 R9 2.04337 0.00000 0.00000 0.00112 0.00112 2.04449 R10 2.04826 0.00030 0.00000 0.00077 0.00129 2.04955 R11 4.31841 0.01557 0.00000 -0.16989 -0.17055 4.14786 R12 4.38301 0.00407 0.00000 -0.02957 -0.02961 4.35340 R13 4.41223 0.00385 0.00000 -0.02965 -0.02925 4.38297 R14 4.12983 0.00196 0.00000 0.04097 0.04076 4.17059 R15 2.54970 -0.00118 0.00000 0.01857 0.01828 2.56799 R16 2.04517 -0.00001 0.00000 0.00125 0.00125 2.04642 R17 2.04399 -0.00130 0.00000 0.00012 0.00028 2.04427 R18 2.04595 -0.00001 0.00000 0.00067 0.00067 2.04662 R19 2.04681 0.00000 0.00000 0.00108 0.00108 2.04789 A1 2.03313 0.00013 0.00000 0.01240 0.01264 2.04577 A2 2.12644 -0.00008 0.00000 -0.01185 -0.01289 2.11355 A3 2.11274 0.00003 0.00000 -0.00543 -0.00516 2.10758 A4 2.03236 -0.00006 0.00000 0.01247 0.01264 2.04500 A5 2.12824 0.00032 0.00000 -0.01268 -0.01362 2.11462 A6 2.11249 -0.00016 0.00000 -0.00483 -0.00470 2.10780 A7 2.15018 0.00101 0.00000 -0.00443 -0.00607 2.14412 A8 2.13117 -0.00005 0.00000 -0.01031 -0.01034 2.12082 A9 1.71615 0.00344 0.00000 0.04096 0.04121 1.75736 A10 1.97693 -0.00028 0.00000 -0.00223 -0.00354 1.97338 A11 1.78436 -0.00018 0.00000 -0.01539 -0.01551 1.76885 A12 2.13387 -0.00021 0.00000 -0.01019 -0.01006 2.12381 A13 2.15433 0.00026 0.00000 -0.00981 -0.01326 2.14107 A14 1.69626 0.00354 0.00000 0.04982 0.05046 1.74672 A15 1.97617 0.00022 0.00000 0.00393 0.00367 1.97984 A16 1.80895 -0.00016 0.00000 -0.03649 -0.03701 1.77194 A17 1.56702 0.00518 0.00000 -0.06350 -0.06290 1.50412 A18 1.91601 -0.00039 0.00000 0.00135 0.00095 1.91696 A19 1.46481 0.00077 0.00000 0.07017 0.07107 1.53588 A20 1.47779 -0.00109 0.00000 0.03806 0.03824 1.51603 A21 1.73549 0.00052 0.00000 -0.00323 -0.00245 1.73304 A22 1.92439 -0.00015 0.00000 0.07815 0.07802 2.00241 A23 2.13565 -0.00082 0.00000 -0.01459 -0.01691 2.11874 A24 2.13985 0.00123 0.00000 -0.00577 -0.00631 2.13354 A25 1.99082 -0.00027 0.00000 -0.00085 -0.00475 1.98607 A26 1.91475 -0.00165 0.00000 0.00492 0.00450 1.91924 A27 1.48914 0.00031 0.00000 0.04359 0.04425 1.53339 A28 1.48880 0.00114 0.00000 0.07090 0.07182 1.56063 A29 1.72076 -0.00014 0.00000 0.00318 0.00386 1.72461 A30 1.21380 0.00048 0.00000 0.03721 0.03695 1.25075 A31 1.95703 -0.00021 0.00000 0.07589 0.07605 2.03308 A32 2.13645 0.00079 0.00000 -0.00903 -0.01058 2.12587 A33 2.13225 -0.00072 0.00000 -0.01550 -0.01821 2.11404 A34 1.99042 0.00000 0.00000 -0.00306 -0.00689 1.98353 D1 0.00250 0.00006 0.00000 -0.00661 -0.00655 -0.00404 D2 -2.98833 -0.00064 0.00000 0.03109 0.03119 -2.95713 D3 2.98770 0.00057 0.00000 -0.04182 -0.04168 2.94601 D4 -0.00313 -0.00013 0.00000 -0.00412 -0.00395 -0.00707 D5 0.39627 -0.00373 0.00000 0.12065 0.12028 0.51655 D6 -2.99940 -0.00035 0.00000 0.03520 0.03491 -2.96449 D7 -1.07666 0.00189 0.00000 0.04169 0.04119 -1.03547 D8 -2.90877 -0.00319 0.00000 0.08538 0.08543 -2.82334 D9 -0.02126 0.00019 0.00000 -0.00007 0.00007 -0.02119 D10 1.90149 0.00244 0.00000 0.00642 0.00634 1.90783 D11 2.98916 0.00118 0.00000 -0.03863 -0.03852 2.95064 D12 -0.37379 0.00273 0.00000 -0.13155 -0.13103 -0.50482 D13 1.04923 -0.00111 0.00000 -0.02560 -0.02503 1.02420 D14 0.00516 0.00044 0.00000 -0.00064 -0.00086 0.00431 D15 2.92540 0.00199 0.00000 -0.09356 -0.09337 2.83203 D16 -1.93476 -0.00185 0.00000 0.01239 0.01263 -1.92213 D17 0.91840 -0.00169 0.00000 -0.01031 -0.01060 0.90781 D18 3.06190 -0.00095 0.00000 -0.00304 -0.00393 3.05797 D19 -1.22047 -0.00113 0.00000 -0.02077 -0.02046 -1.24093 D20 3.10965 -0.00053 0.00000 -0.01135 -0.01179 3.09786 D21 -1.03004 0.00022 0.00000 -0.00409 -0.00513 -1.03516 D22 0.97078 0.00004 0.00000 -0.02182 -0.02166 0.94912 D23 1.99089 0.00025 0.00000 0.10288 0.10237 2.09326 D24 -1.35414 0.00163 0.00000 0.01603 0.01540 -1.33874 D25 -0.89773 0.00159 0.00000 0.01531 0.01486 -0.88288 D26 1.23615 0.00094 0.00000 0.02499 0.02401 1.26016 D27 -3.04082 0.00072 0.00000 0.00732 0.00690 -3.03393 D28 -3.09250 0.00049 0.00000 0.01894 0.01923 -3.07327 D29 -0.95861 -0.00015 0.00000 0.02862 0.02838 -0.93023 D30 1.04760 -0.00037 0.00000 0.01095 0.01127 1.05887 D31 2.15049 0.00017 0.00000 0.00393 0.00640 2.15689 D32 -0.00984 0.00025 0.00000 -0.00383 -0.00374 -0.01358 D33 -0.46354 0.00107 0.00000 -0.01170 -0.01164 -0.47518 D34 -1.70574 0.00064 0.00000 -0.05831 -0.05804 -1.76378 D35 1.68378 0.00025 0.00000 0.08206 0.08166 1.76544 D36 0.44312 -0.00035 0.00000 0.00510 0.00487 0.44799 D37 -0.01057 0.00047 0.00000 -0.00278 -0.00304 -0.01362 D38 -1.25277 0.00004 0.00000 -0.04939 -0.04944 -1.30221 D39 2.13674 -0.00035 0.00000 0.09098 0.09026 2.22701 D40 -1.67558 -0.00010 0.00000 -0.08676 -0.08637 -1.76195 D41 -2.12928 0.00072 0.00000 -0.09464 -0.09428 -2.22355 D42 2.91171 0.00028 0.00000 -0.14125 -0.14067 2.77104 D43 0.01804 -0.00010 0.00000 -0.00088 -0.00097 0.01707 D44 1.67406 -0.00086 0.00000 0.04270 0.04255 1.71661 D45 1.22036 -0.00004 0.00000 0.03483 0.03465 1.25501 D46 -0.02184 -0.00048 0.00000 -0.01178 -0.01175 -0.03359 D47 -2.91551 -0.00086 0.00000 0.12858 0.12795 -2.78756 Item Value Threshold Converged? Maximum Force 0.019355 0.000450 NO RMS Force 0.002811 0.000300 NO Maximum Displacement 0.128041 0.001800 NO RMS Displacement 0.031591 0.001200 NO Predicted change in Energy= 7.059395D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.169607 -0.877649 -0.286823 2 6 0 -1.361486 0.546416 -0.297384 3 1 0 -1.671353 -1.453964 -1.063989 4 1 0 -1.993474 0.957725 -1.084677 5 6 0 -0.228531 -1.453620 0.507868 6 6 0 -0.614881 1.362187 0.491817 7 1 0 0.083113 -1.026604 1.455014 8 1 0 0.034964 -2.498948 0.406614 9 1 0 -0.625536 2.437049 0.369099 10 1 0 -0.202230 1.040552 1.441856 11 6 0 1.396285 0.858447 -0.228792 12 6 0 1.561931 -0.490339 -0.228029 13 1 0 1.164090 1.397783 -1.138690 14 1 0 1.774055 1.486771 0.566663 15 1 0 2.108725 -0.997791 0.557112 16 1 0 1.481688 -1.065103 -1.143238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.436973 0.000000 3 H 1.089896 2.164537 0.000000 4 H 2.164238 1.090144 2.433194 0.000000 5 C 1.359743 2.435604 2.133651 3.386121 0.000000 6 C 2.435337 1.358580 3.386350 2.132942 2.842234 7 H 2.150696 2.762637 3.099381 3.834033 1.084690 8 H 2.135523 3.423439 2.483180 4.276342 1.082771 9 H 3.422495 2.135489 4.276383 2.484576 3.913333 10 H 2.757471 2.147790 3.828863 3.098191 2.663442 11 C 3.098581 2.776215 3.931311 3.497551 2.920334 12 C 2.759487 3.102586 3.475849 3.933401 2.162224 13 H 3.368889 2.794845 4.022161 3.188539 3.575059 14 H 3.870926 3.385626 4.814331 4.147419 3.558048 15 H 3.387348 3.893213 4.138243 4.831931 2.381801 16 H 2.792481 3.375812 3.177918 4.021445 2.408723 6 7 8 9 10 6 C 0.000000 7 H 2.668570 0.000000 8 H 3.916366 1.808109 0.000000 9 H 1.081897 3.698416 4.980134 0.000000 10 H 1.084576 2.086798 3.695409 1.811132 0.000000 11 C 2.194953 2.848340 3.678184 2.633860 2.319370 12 C 2.947633 2.303718 2.601713 3.702860 2.871308 13 H 2.413412 3.711262 4.341360 2.560520 2.941711 14 H 2.393353 3.156819 4.351552 2.588454 2.206983 15 H 3.604412 2.215889 2.564490 4.394275 3.205952 16 H 3.600103 2.951001 2.559485 4.358052 3.735247 11 12 13 14 15 11 C 0.000000 12 C 1.358920 0.000000 13 H 1.082918 2.133679 0.000000 14 H 1.081780 2.141377 1.813340 0.000000 15 H 2.137951 1.083022 3.083318 2.507018 0.000000 16 H 2.131560 1.083697 2.483283 3.085660 1.813531 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 1.220415 0.797627 -0.277570 2 6 0 1.318411 -0.635988 -0.283529 3 1 0 1.767687 1.337842 -1.049926 4 1 0 1.930853 -1.089840 -1.062855 5 6 0 0.310310 1.436106 0.505344 6 6 0 0.510955 -1.399028 0.498470 7 1 0 -0.039391 1.032793 1.449589 8 1 0 0.117232 2.496235 0.399319 9 1 0 0.452342 -2.472565 0.377701 10 1 0 0.109633 -1.048667 1.443188 11 6 0 -1.454502 -0.766029 -0.245918 12 6 0 -1.531159 0.590723 -0.249328 13 1 0 -1.247992 -1.321669 -1.152190 14 1 0 -1.881696 -1.366240 0.546232 15 1 0 -2.052254 1.134908 0.528656 16 1 0 -1.402997 1.156741 -1.164531 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3851221 3.7585706 2.3960047 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 143.6291026477 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\vh14\Desktop\TS-COMPUTATIONAL\exercise 1\opt-ts-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999446 0.000878 0.005879 0.032753 Ang= 3.82 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.110606047254 A.U. after 15 cycles NFock= 14 Conv=0.16D-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 -0.000269242 0.003680374 -0.002175999 2 6 0.000611037 -0.003602296 -0.002378485 3 1 -0.000216437 0.000168974 -0.000014343 4 1 -0.000154204 -0.000230365 -0.000022333 5 6 -0.012678591 -0.009990876 0.007623356 6 6 -0.013814835 0.005719501 0.007044436 7 1 0.000205814 0.000623765 0.000157209 8 1 -0.000164328 -0.000121398 0.000099732 9 1 -0.000289432 0.000148305 0.000411315 10 1 0.000620938 -0.000048750 -0.000008840 11 6 0.015103120 -0.000390820 -0.006268753 12 6 0.017536711 0.005275398 -0.007231202 13 1 -0.002026130 0.000262596 0.000382032 14 1 -0.000663324 -0.000118579 0.000814685 15 1 -0.001509103 -0.000438469 0.001010301 16 1 -0.002291995 -0.000937362 0.000556888 ------------------------------------------------------------------- Cartesian Forces: Max 0.017536711 RMS 0.005206427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012427190 RMS 0.001961299 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 --- -0.01292 0.00154 0.00517 0.00762 0.01026 Eigenvalues --- 0.01116 0.01285 0.01456 0.01571 0.01849 Eigenvalues --- 0.02048 0.02113 0.02495 0.02584 0.02999 Eigenvalues --- 0.03310 0.03847 0.04235 0.04571 0.05395 Eigenvalues --- 0.05796 0.06027 0.06472 0.07965 0.08885 Eigenvalues --- 0.10754 0.10990 0.12039 0.21919 0.22817 Eigenvalues --- 0.25130 0.26098 0.26409 0.27115 0.27295 Eigenvalues --- 0.27394 0.27677 0.27941 0.40146 0.62197 Eigenvalues --- 0.63581 0.71621 Eigenvectors required to have negative eigenvalues: R8 R11 D5 D12 D42 1 -0.50825 -0.48450 0.24814 -0.22400 -0.19484 D47 D8 D15 A17 D23 1 0.19446 0.19224 -0.17185 -0.15672 0.14057 RFO step: Lambda0=1.137886990D-02 Lambda=-1.47580019D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.596 Iteration 1 RMS(Cart)= 0.02525520 RMS(Int)= 0.00121109 Iteration 2 RMS(Cart)= 0.00092004 RMS(Int)= 0.00070098 Iteration 3 RMS(Cart)= 0.00000110 RMS(Int)= 0.00070098 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00070098 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71549 -0.00103 0.00000 -0.03370 -0.03363 2.68185 R2 2.05961 0.00002 0.00000 -0.00062 -0.00062 2.05898 R3 2.56954 0.00268 0.00000 0.02374 0.02373 2.59327 R4 2.06007 0.00002 0.00000 -0.00069 -0.00069 2.05939 R5 2.56734 0.00295 0.00000 0.02360 0.02368 2.59103 R6 2.04977 -0.00025 0.00000 0.00116 0.00181 2.05157 R7 2.04614 0.00007 0.00000 0.00126 0.00126 2.04740 R8 4.08601 0.01243 0.00000 -0.15561 -0.15552 3.93049 R9 2.04449 0.00010 0.00000 0.00153 0.00153 2.04602 R10 2.04955 0.00016 0.00000 0.00090 0.00190 2.05145 R11 4.14786 0.01030 0.00000 -0.17974 -0.17982 3.96804 R12 4.35340 0.00328 0.00000 -0.00171 -0.00214 4.35125 R13 4.38297 0.00302 0.00000 -0.00548 -0.00585 4.37712 R14 4.17059 0.00131 0.00000 0.07129 0.07128 4.24187 R15 2.56799 0.00283 0.00000 0.02811 0.02804 2.59603 R16 2.04642 0.00024 0.00000 0.00077 0.00077 2.04719 R17 2.04427 -0.00028 0.00000 0.00120 0.00116 2.04543 R18 2.04662 0.00018 0.00000 0.00142 0.00142 2.04803 R19 2.04789 0.00020 0.00000 0.00092 0.00092 2.04881 A1 2.04577 -0.00039 0.00000 0.01511 0.01521 2.06099 A2 2.11355 0.00064 0.00000 -0.01037 -0.01071 2.10284 A3 2.10758 -0.00007 0.00000 -0.00760 -0.00749 2.10009 A4 2.04500 -0.00041 0.00000 0.01507 0.01513 2.06012 A5 2.11462 0.00068 0.00000 -0.01084 -0.01110 2.10352 A6 2.10780 -0.00009 0.00000 -0.00735 -0.00730 2.10050 A7 2.14412 0.00057 0.00000 -0.01076 -0.01232 2.13180 A8 2.12082 0.00027 0.00000 -0.01304 -0.01345 2.10737 A9 1.75736 0.00097 0.00000 0.01170 0.01171 1.76906 A10 1.97338 -0.00003 0.00000 -0.00098 -0.00262 1.97076 A11 1.76885 0.00023 0.00000 -0.00208 -0.00209 1.76676 A12 2.12381 0.00014 0.00000 -0.01398 -0.01444 2.10936 A13 2.14107 0.00037 0.00000 -0.01049 -0.01314 2.12793 A14 1.74672 0.00114 0.00000 0.01810 0.01813 1.76485 A15 1.97984 -0.00004 0.00000 -0.00005 -0.00111 1.97873 A16 1.77194 0.00026 0.00000 -0.01218 -0.01230 1.75965 A17 1.50412 0.00330 0.00000 -0.07566 -0.07507 1.42905 A18 1.91696 -0.00044 0.00000 0.00255 0.00253 1.91949 A19 1.53588 -0.00012 0.00000 0.05383 0.05474 1.59061 A20 1.51603 -0.00087 0.00000 0.04336 0.04331 1.55935 A21 1.73304 0.00020 0.00000 -0.00122 -0.00031 1.73273 A22 2.00241 -0.00071 0.00000 0.05866 0.05815 2.06056 A23 2.11874 -0.00018 0.00000 -0.01281 -0.01453 2.10421 A24 2.13354 0.00083 0.00000 -0.01558 -0.01639 2.11716 A25 1.98607 -0.00020 0.00000 -0.00255 -0.00557 1.98050 A26 1.91924 -0.00105 0.00000 0.00531 0.00518 1.92442 A27 1.53339 -0.00027 0.00000 0.03718 0.03735 1.57073 A28 1.56063 -0.00012 0.00000 0.04849 0.04932 1.60994 A29 1.72461 -0.00017 0.00000 0.00146 0.00224 1.72685 A30 1.25075 -0.00012 0.00000 0.03248 0.03265 1.28340 A31 2.03308 -0.00090 0.00000 0.05224 0.05186 2.08494 A32 2.12587 0.00072 0.00000 -0.01528 -0.01625 2.10963 A33 2.11404 -0.00005 0.00000 -0.01293 -0.01445 2.09959 A34 1.98353 -0.00013 0.00000 -0.00435 -0.00651 1.97702 D1 -0.00404 0.00004 0.00000 -0.00341 -0.00340 -0.00744 D2 -2.95713 -0.00102 0.00000 0.01572 0.01578 -2.94135 D3 2.94601 0.00108 0.00000 -0.02079 -0.02081 2.92520 D4 -0.00707 0.00002 0.00000 -0.00167 -0.00163 -0.00871 D5 0.51655 -0.00362 0.00000 0.10663 0.10640 0.62295 D6 -2.96449 -0.00066 0.00000 0.01547 0.01546 -2.94903 D7 -1.03547 0.00045 0.00000 0.01574 0.01542 -1.02005 D8 -2.82334 -0.00257 0.00000 0.09108 0.09106 -2.73228 D9 -0.02119 0.00039 0.00000 -0.00007 0.00012 -0.02108 D10 1.90783 0.00150 0.00000 0.00019 0.00008 1.90791 D11 2.95064 0.00113 0.00000 -0.01452 -0.01459 2.93605 D12 -0.50482 0.00297 0.00000 -0.11204 -0.11181 -0.61663 D13 1.02420 -0.00008 0.00000 -0.00659 -0.00617 1.01803 D14 0.00431 0.00007 0.00000 0.00290 0.00264 0.00695 D15 2.83203 0.00191 0.00000 -0.09461 -0.09458 2.73745 D16 -1.92213 -0.00114 0.00000 0.01084 0.01106 -1.91107 D17 0.90781 -0.00114 0.00000 0.00208 0.00220 0.91001 D18 3.05797 -0.00068 0.00000 0.00181 0.00155 3.05953 D19 -1.24093 -0.00079 0.00000 -0.00577 -0.00538 -1.24631 D20 3.09786 -0.00038 0.00000 -0.00841 -0.00875 3.08910 D21 -1.03516 0.00008 0.00000 -0.00867 -0.00940 -1.04457 D22 0.94912 -0.00003 0.00000 -0.01625 -0.01634 0.93278 D23 2.09326 -0.00111 0.00000 0.06940 0.06937 2.16263 D24 -1.33874 0.00062 0.00000 -0.02296 -0.02322 -1.36197 D25 -0.88288 0.00095 0.00000 -0.00068 -0.00114 -0.88401 D26 1.26016 0.00061 0.00000 0.00785 0.00701 1.26717 D27 -3.03393 0.00048 0.00000 -0.00149 -0.00172 -3.03565 D28 -3.07327 0.00027 0.00000 0.01206 0.01227 -3.06100 D29 -0.93023 -0.00006 0.00000 0.02060 0.02042 -0.90981 D30 1.05887 -0.00020 0.00000 0.01125 0.01169 1.07056 D31 2.15689 0.00019 0.00000 0.01331 0.01471 2.17161 D32 -0.01358 0.00016 0.00000 -0.00211 -0.00200 -0.01558 D33 -0.47518 0.00064 0.00000 -0.00634 -0.00546 -0.48064 D34 -1.76378 0.00090 0.00000 -0.04572 -0.04504 -1.80881 D35 1.76544 -0.00075 0.00000 0.05672 0.05695 1.82238 D36 0.44799 -0.00019 0.00000 0.00349 0.00254 0.45053 D37 -0.01362 0.00029 0.00000 -0.00075 -0.00092 -0.01453 D38 -1.30221 0.00055 0.00000 -0.04012 -0.04050 -1.34271 D39 2.22701 -0.00110 0.00000 0.06232 0.06149 2.28849 D40 -1.76195 0.00070 0.00000 -0.06582 -0.06594 -1.82788 D41 -2.22355 0.00119 0.00000 -0.07006 -0.06939 -2.29294 D42 2.77104 0.00144 0.00000 -0.10943 -0.10897 2.66207 D43 0.01707 -0.00021 0.00000 -0.00699 -0.00699 0.01008 D44 1.71661 -0.00087 0.00000 0.04752 0.04692 1.76353 D45 1.25501 -0.00038 0.00000 0.04328 0.04347 1.29847 D46 -0.03359 -0.00013 0.00000 0.00391 0.00389 -0.02970 D47 -2.78756 -0.00178 0.00000 0.10635 0.10587 -2.68169 Item Value Threshold Converged? Maximum Force 0.012427 0.000450 NO RMS Force 0.001961 0.000300 NO Maximum Displacement 0.097445 0.001800 NO RMS Displacement 0.025310 0.001200 NO Predicted change in Energy= 5.078477D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.168621 -0.870503 -0.286670 2 6 0 -1.354477 0.536393 -0.299291 3 1 0 -1.669541 -1.460990 -1.053196 4 1 0 -1.984317 0.962892 -1.079691 5 6 0 -0.198478 -1.437511 0.501068 6 6 0 -0.574597 1.348876 0.482761 7 1 0 0.055226 -1.041794 1.479675 8 1 0 0.068525 -2.481195 0.385857 9 1 0 -0.576509 2.422506 0.342872 10 1 0 -0.234754 1.043483 1.467506 11 6 0 1.344719 0.863576 -0.217136 12 6 0 1.513101 -0.499826 -0.218195 13 1 0 1.165602 1.397207 -1.142745 14 1 0 1.771600 1.482355 0.561622 15 1 0 2.102818 -0.987934 0.548973 16 1 0 1.477454 -1.054624 -1.148991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419175 0.000000 3 H 1.089568 2.158050 0.000000 4 H 2.157679 1.089781 2.444380 0.000000 5 C 1.372300 2.423469 2.140167 3.383778 0.000000 6 C 2.422918 1.371112 3.384289 2.139521 2.811717 7 H 2.155717 2.764535 3.092892 3.837819 1.085646 8 H 2.139428 3.405907 2.476401 4.268926 1.083440 9 H 3.404531 2.138932 4.269106 2.477111 3.881709 10 H 2.759091 2.152322 3.832093 3.091226 2.662827 11 C 3.054299 2.720194 3.897225 3.440399 2.862215 12 C 2.708084 3.050135 3.427867 3.887627 2.079927 13 H 3.365110 2.793423 4.026828 3.180345 3.549431 14 H 3.860109 3.377628 4.807533 4.131666 3.522853 15 H 3.378520 3.872468 4.125702 4.812789 2.345288 16 H 2.789124 3.357553 3.174569 4.007373 2.382865 6 7 8 9 10 6 C 0.000000 7 H 2.665674 0.000000 8 H 3.884899 1.807896 0.000000 9 H 1.082707 3.700377 4.946130 0.000000 10 H 1.085579 2.105378 3.699364 1.811989 0.000000 11 C 2.099797 2.858740 3.630394 2.536729 2.316273 12 C 2.875329 2.302584 2.525372 3.636109 2.877218 13 H 2.381785 3.749499 4.310708 2.508635 2.983208 14 H 2.351314 3.187490 4.317533 2.538770 2.244703 15 H 3.554380 2.249831 2.528791 4.341932 3.230263 16 H 3.556732 2.988776 2.525064 4.305213 3.765604 11 12 13 14 15 11 C 0.000000 12 C 1.373760 0.000000 13 H 1.083327 2.138757 0.000000 14 H 1.082395 2.145688 1.810898 0.000000 15 H 2.142364 1.083773 3.070697 2.492428 0.000000 16 H 2.136695 1.084183 2.471592 3.073921 1.810693 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 1.243543 0.750902 -0.267207 2 6 0 1.291803 -0.667441 -0.272951 3 1 0 1.815241 1.286682 -1.024346 4 1 0 1.893084 -1.156414 -1.039105 5 6 0 0.317172 1.412844 0.498871 6 6 0 0.420603 -1.396966 0.494350 7 1 0 0.006052 1.047744 1.472798 8 1 0 0.155450 2.477063 0.375886 9 1 0 0.320891 -2.466263 0.356812 10 1 0 0.091884 -1.055883 1.471124 11 6 0 -1.427539 -0.730192 -0.246550 12 6 0 -1.462363 0.643106 -0.254025 13 1 0 -1.282181 -1.282550 -1.167076 14 1 0 -1.928571 -1.301281 0.524427 15 1 0 -2.017451 1.189438 0.499608 16 1 0 -1.353720 1.187941 -1.185049 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4400097 3.8975993 2.4644208 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 144.3054497680 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\vh14\Desktop\TS-COMPUTATIONAL\exercise 1\opt-ts-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999863 0.000579 0.005164 0.015686 Ang= 1.89 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.113364969539 A.U. after 15 cycles NFock= 14 Conv=0.88D-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 -0.007458352 0.013355554 -0.007499549 2 6 -0.003858757 -0.015087304 -0.007641923 3 1 -0.000758018 0.000040974 0.000412987 4 1 -0.000790052 -0.000243098 0.000459997 5 6 0.009854474 -0.004705371 0.005310099 6 6 0.008480063 0.006850739 0.005231075 7 1 -0.001033657 0.000207667 0.001026454 8 1 -0.000582996 -0.000567853 0.000463678 9 1 -0.000887285 0.000535984 0.000884739 10 1 -0.000561201 0.000030861 0.000822865 11 6 -0.003585630 0.013531616 0.000145522 12 6 0.002224589 -0.013509127 -0.000208157 13 1 -0.000927210 0.000310307 -0.000574772 14 1 0.000937977 0.000044262 0.000724026 15 1 0.000166299 -0.000122876 0.000768363 16 1 -0.001220245 -0.000672335 -0.000325404 ------------------------------------------------------------------- Cartesian Forces: Max 0.015087304 RMS 0.005166381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013660554 RMS 0.002349428 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 --- -0.05792 0.00154 0.00549 0.00760 0.01073 Eigenvalues --- 0.01114 0.01309 0.01461 0.01572 0.01849 Eigenvalues --- 0.02040 0.02104 0.02500 0.02672 0.02986 Eigenvalues --- 0.03320 0.03843 0.04231 0.04754 0.05379 Eigenvalues --- 0.05782 0.06139 0.06413 0.07918 0.08892 Eigenvalues --- 0.10737 0.10977 0.12022 0.21833 0.22756 Eigenvalues --- 0.25093 0.26097 0.26402 0.27104 0.27289 Eigenvalues --- 0.27381 0.27674 0.27938 0.39650 0.62176 Eigenvalues --- 0.63545 0.70591 Eigenvectors required to have negative eigenvalues: R8 R11 D5 D8 D12 1 -0.54623 -0.51371 0.22794 0.19971 -0.19872 D15 A17 D47 D42 R1 1 -0.17194 -0.17008 0.15954 -0.15679 -0.12155 RFO step: Lambda0=6.798044956D-04 Lambda=-1.50934194D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01637083 RMS(Int)= 0.00023704 Iteration 2 RMS(Cart)= 0.00023241 RMS(Int)= 0.00009602 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00009602 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68185 -0.00759 0.00000 -0.01513 -0.01503 2.66682 R2 2.05898 0.00004 0.00000 0.00083 0.00083 2.05982 R3 2.59327 0.01164 0.00000 0.01116 0.01119 2.60446 R4 2.05939 0.00003 0.00000 0.00064 0.00064 2.06003 R5 2.59103 0.01190 0.00000 0.01151 0.01157 2.60260 R6 2.05157 0.00055 0.00000 0.00042 0.00038 2.05195 R7 2.04740 0.00035 0.00000 -0.00198 -0.00198 2.04542 R8 3.93049 -0.00201 0.00000 0.06251 0.06252 3.99301 R9 2.04602 0.00042 0.00000 -0.00102 -0.00102 2.04500 R10 2.05145 0.00037 0.00000 -0.00038 -0.00040 2.05104 R11 3.96804 -0.00204 0.00000 0.04782 0.04775 4.01579 R12 4.35125 0.00084 0.00000 0.05924 0.05920 4.41045 R13 4.37712 -0.00004 0.00000 0.04822 0.04824 4.42536 R14 4.24187 0.00047 0.00000 0.07160 0.07164 4.31351 R15 2.59603 0.01366 0.00000 0.01144 0.01134 2.60737 R16 2.04719 0.00080 0.00000 -0.00031 -0.00031 2.04689 R17 2.04543 0.00116 0.00000 0.00088 0.00086 2.04629 R18 2.04803 0.00069 0.00000 -0.00057 -0.00057 2.04746 R19 2.04881 0.00066 0.00000 -0.00093 -0.00093 2.04788 A1 2.06099 -0.00069 0.00000 0.00207 0.00198 2.06297 A2 2.10284 0.00105 0.00000 0.00839 0.00815 2.11099 A3 2.10009 -0.00017 0.00000 -0.00474 -0.00484 2.09526 A4 2.06012 -0.00059 0.00000 0.00260 0.00253 2.06265 A5 2.10352 0.00087 0.00000 0.00754 0.00735 2.11087 A6 2.10050 -0.00009 0.00000 -0.00472 -0.00484 2.09566 A7 2.13180 -0.00065 0.00000 -0.00545 -0.00561 2.12619 A8 2.10737 0.00029 0.00000 0.00126 0.00145 2.10882 A9 1.76906 -0.00106 0.00000 -0.02585 -0.02582 1.74324 A10 1.97076 0.00006 0.00000 0.00772 0.00763 1.97840 A11 1.76676 0.00059 0.00000 0.01733 0.01722 1.78398 A12 2.10936 0.00037 0.00000 -0.00002 0.00018 2.10954 A13 2.12793 -0.00017 0.00000 -0.00032 -0.00038 2.12755 A14 1.76485 -0.00099 0.00000 -0.02364 -0.02365 1.74119 A15 1.97873 -0.00034 0.00000 0.00014 0.00001 1.97874 A16 1.75965 0.00055 0.00000 0.02291 0.02286 1.78251 A17 1.42905 -0.00062 0.00000 -0.00327 -0.00329 1.42576 A18 1.91949 -0.00045 0.00000 -0.00095 -0.00101 1.91847 A19 1.59061 -0.00014 0.00000 -0.01801 -0.01798 1.57264 A20 1.55935 0.00034 0.00000 0.00787 0.00792 1.56726 A21 1.73273 -0.00040 0.00000 -0.00409 -0.00407 1.72866 A22 2.06056 -0.00003 0.00000 -0.02107 -0.02112 2.03944 A23 2.10421 0.00010 0.00000 0.00374 0.00360 2.10781 A24 2.11716 -0.00013 0.00000 -0.00676 -0.00670 2.11045 A25 1.98050 0.00017 0.00000 0.00821 0.00824 1.98874 A26 1.92442 -0.00052 0.00000 -0.00369 -0.00374 1.92068 A27 1.57073 0.00025 0.00000 -0.00270 -0.00262 1.56811 A28 1.60994 -0.00028 0.00000 -0.03046 -0.03039 1.57955 A29 1.72685 -0.00058 0.00000 -0.00394 -0.00396 1.72289 A30 1.28340 0.00028 0.00000 0.00393 0.00388 1.28728 A31 2.08494 -0.00017 0.00000 -0.03496 -0.03495 2.04999 A32 2.10963 0.00003 0.00000 -0.00068 -0.00074 2.10888 A33 2.09959 0.00015 0.00000 0.00734 0.00694 2.10653 A34 1.97702 0.00010 0.00000 0.01068 0.01039 1.98741 D1 -0.00744 0.00005 0.00000 0.00321 0.00323 -0.00421 D2 -2.94135 -0.00092 0.00000 -0.02540 -0.02553 -2.96688 D3 2.92520 0.00109 0.00000 0.03322 0.03342 2.95862 D4 -0.00871 0.00012 0.00000 0.00461 0.00466 -0.00405 D5 0.62295 -0.00027 0.00000 -0.03443 -0.03442 0.58853 D6 -2.94903 -0.00107 0.00000 -0.02270 -0.02280 -2.97183 D7 -1.02005 -0.00097 0.00000 -0.01897 -0.01911 -1.03916 D8 -2.73228 0.00073 0.00000 -0.00288 -0.00282 -2.73511 D9 -0.02108 -0.00007 0.00000 0.00885 0.00880 -0.01228 D10 1.90791 0.00003 0.00000 0.01258 0.01248 1.92039 D11 2.93605 0.00097 0.00000 0.02972 0.02982 2.96587 D12 -0.61663 0.00046 0.00000 0.02918 0.02925 -0.58738 D13 1.01803 0.00083 0.00000 0.01802 0.01812 1.03616 D14 0.00695 0.00003 0.00000 -0.00047 -0.00040 0.00655 D15 2.73745 -0.00048 0.00000 -0.00101 -0.00096 2.73649 D16 -1.91107 -0.00011 0.00000 -0.01217 -0.01209 -1.92316 D17 0.91001 -0.00027 0.00000 0.00208 0.00204 0.91205 D18 3.05953 -0.00026 0.00000 -0.00074 -0.00081 3.05872 D19 -1.24631 -0.00016 0.00000 0.00933 0.00925 -1.23706 D20 3.08910 -0.00013 0.00000 0.00022 0.00013 3.08924 D21 -1.04457 -0.00012 0.00000 -0.00260 -0.00271 -1.04728 D22 0.93278 -0.00002 0.00000 0.00747 0.00735 0.94013 D23 2.16263 -0.00049 0.00000 -0.02939 -0.02937 2.13326 D24 -1.36197 -0.00081 0.00000 -0.02992 -0.02985 -1.39182 D25 -0.88401 0.00021 0.00000 -0.01245 -0.01240 -0.89641 D26 1.26717 0.00013 0.00000 -0.01667 -0.01664 1.25054 D27 -3.03565 0.00031 0.00000 -0.00825 -0.00827 -3.04391 D28 -3.06100 -0.00003 0.00000 -0.01223 -0.01207 -3.07307 D29 -0.90981 -0.00011 0.00000 -0.01644 -0.01631 -0.92612 D30 1.07056 0.00007 0.00000 -0.00803 -0.00794 1.06261 D31 2.17161 0.00034 0.00000 -0.00444 -0.00446 2.16714 D32 -0.01558 0.00002 0.00000 0.00614 0.00615 -0.00943 D33 -0.48064 0.00004 0.00000 0.01478 0.01468 -0.46596 D34 -1.80881 0.00005 0.00000 0.01248 0.01246 -1.79636 D35 1.82238 -0.00062 0.00000 -0.03145 -0.03155 1.79083 D36 0.45053 0.00013 0.00000 -0.00208 -0.00199 0.44854 D37 -0.01453 0.00015 0.00000 0.00657 0.00654 -0.00799 D38 -1.34271 0.00016 0.00000 0.00427 0.00432 -1.33839 D39 2.28849 -0.00052 0.00000 -0.03966 -0.03969 2.24880 D40 -1.82788 0.00046 0.00000 0.02777 0.02785 -1.80004 D41 -2.29294 0.00048 0.00000 0.03641 0.03637 -2.25657 D42 2.66207 0.00049 0.00000 0.03412 0.03415 2.69622 D43 0.01008 -0.00018 0.00000 -0.00982 -0.00986 0.00022 D44 1.76353 0.00007 0.00000 0.01211 0.01216 1.77569 D45 1.29847 0.00009 0.00000 0.02075 0.02068 1.31916 D46 -0.02970 0.00011 0.00000 0.01846 0.01846 -0.01124 D47 -2.68169 -0.00057 0.00000 -0.02548 -0.02555 -2.70724 Item Value Threshold Converged? Maximum Force 0.013661 0.000450 NO RMS Force 0.002349 0.000300 NO Maximum Displacement 0.057873 0.001800 NO RMS Displacement 0.016366 0.001200 NO Predicted change in Energy=-4.326628D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.156093 -0.865217 -0.299593 2 6 0 -1.341365 0.533753 -0.309736 3 1 0 -1.658320 -1.456865 -1.064993 4 1 0 -1.975740 0.963449 -1.085166 5 6 0 -0.206126 -1.448561 0.510820 6 6 0 -0.581223 1.354619 0.493471 7 1 0 0.041926 -1.041769 1.486553 8 1 0 0.043930 -2.496507 0.406660 9 1 0 -0.607134 2.429569 0.371421 10 1 0 -0.240226 1.040794 1.474924 11 6 0 1.357832 0.869856 -0.228314 12 6 0 1.531683 -0.498908 -0.226065 13 1 0 1.149816 1.400494 -1.149400 14 1 0 1.796130 1.487682 0.545477 15 1 0 2.119441 -0.982721 0.544889 16 1 0 1.463221 -1.066757 -1.146527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411221 0.000000 3 H 1.090008 2.152541 0.000000 4 H 2.152433 1.090121 2.441123 0.000000 5 C 1.378222 2.427271 2.142924 3.390649 0.000000 6 C 2.426334 1.377235 3.390190 2.142379 2.828217 7 H 2.157947 2.760872 3.094112 3.834790 1.085847 8 H 2.144750 3.408040 2.478764 4.275033 1.082390 9 H 3.406939 2.144106 4.274652 2.478758 3.901299 10 H 2.760544 2.157454 3.834120 3.093874 2.669747 11 C 3.055385 2.721261 3.900107 3.443205 2.892635 12 C 2.713619 3.054144 3.434764 3.895967 2.113012 13 H 3.342579 2.768079 4.007150 3.156618 3.565392 14 H 3.868578 3.388989 4.816347 4.142562 3.554117 15 H 3.384683 3.873920 4.133765 4.818212 2.372010 16 H 2.760203 3.335799 3.146880 3.993990 2.383127 6 7 8 9 10 6 C 0.000000 7 H 2.667808 0.000000 8 H 3.902501 1.811749 0.000000 9 H 1.082168 3.703375 4.969039 0.000000 10 H 1.085364 2.101622 3.705999 1.811363 0.000000 11 C 2.125066 2.885600 3.669050 2.579435 2.341801 12 C 2.901321 2.333910 2.569855 3.675256 2.898915 13 H 2.386970 3.760361 4.339461 2.541411 2.991434 14 H 2.381642 3.218847 4.354680 2.587108 2.282614 15 H 3.572029 2.281730 2.572626 4.371273 3.244627 16 H 3.568250 2.992293 2.543809 4.337607 3.770346 11 12 13 14 15 11 C 0.000000 12 C 1.379762 0.000000 13 H 1.083165 2.146182 0.000000 14 H 1.082851 2.147498 1.816021 0.000000 15 H 2.147075 1.083469 3.080666 2.491469 0.000000 16 H 2.145854 1.083693 2.487078 3.082023 1.816198 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 1.240979 0.735650 -0.283242 2 6 0 1.276655 -0.675117 -0.286495 3 1 0 1.815681 1.267173 -1.041739 4 1 0 1.874351 -1.173231 -1.050043 5 6 0 0.345280 1.420220 0.509590 6 6 0 0.420554 -1.406993 0.506111 7 1 0 0.039490 1.046446 1.482137 8 1 0 0.209756 2.488323 0.398424 9 1 0 0.334058 -2.479149 0.387426 10 1 0 0.098853 -1.054337 1.480872 11 6 0 -1.443944 -0.722231 -0.249306 12 6 0 -1.471346 0.657252 -0.253673 13 1 0 -1.278483 -1.276076 -1.165343 14 1 0 -1.958007 -1.286537 0.518720 15 1 0 -2.016870 1.204204 0.506032 16 1 0 -1.327890 1.210495 -1.174397 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3909835 3.8627487 2.4498188 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 143.9861483438 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\vh14\Desktop\TS-COMPUTATIONAL\exercise 1\opt-ts-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.000209 -0.002620 0.004389 Ang= 0.59 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112893055013 A.U. after 13 cycles NFock= 12 Conv=0.63D-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 -0.000701398 -0.000620076 -0.000619833 2 6 -0.000838265 0.000039514 -0.000897811 3 1 0.000074110 0.000024421 -0.000136106 4 1 0.000038847 -0.000018894 -0.000102397 5 6 -0.000193938 -0.000528547 0.001035633 6 6 0.000096486 0.000941163 0.001088225 7 1 0.000231683 0.000101784 -0.000295289 8 1 0.000220201 0.000147617 0.000070924 9 1 0.000228567 -0.000023248 0.000131830 10 1 0.000490335 -0.000133723 -0.000319443 11 6 0.001121387 0.001075267 -0.000345965 12 6 0.001976726 -0.000779711 -0.000459059 13 1 -0.000784298 -0.000088553 0.000100471 14 1 -0.000596739 -0.000028577 0.000319774 15 1 -0.000682587 -0.000088392 0.000283787 16 1 -0.000681118 -0.000020045 0.000145261 ------------------------------------------------------------------- Cartesian Forces: Max 0.001976726 RMS 0.000583190 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001419049 RMS 0.000260554 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 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.06089 0.00152 0.00603 0.00800 0.01068 Eigenvalues --- 0.01110 0.01328 0.01460 0.01587 0.01837 Eigenvalues --- 0.02083 0.02260 0.02531 0.02689 0.03135 Eigenvalues --- 0.03342 0.03930 0.04226 0.04704 0.05387 Eigenvalues --- 0.05788 0.06109 0.06420 0.07937 0.08957 Eigenvalues --- 0.10747 0.10996 0.12034 0.21835 0.22756 Eigenvalues --- 0.25089 0.26097 0.26405 0.27106 0.27289 Eigenvalues --- 0.27378 0.27676 0.27937 0.39672 0.62190 Eigenvalues --- 0.63548 0.70359 Eigenvectors required to have negative eigenvalues: R8 R11 D5 D12 D8 1 -0.54559 -0.50906 0.22934 -0.19973 0.19692 D15 A17 D42 D47 R13 1 -0.16827 -0.16592 -0.16369 0.16321 -0.12600 RFO step: Lambda0=8.129248394D-06 Lambda=-5.36751300D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00817903 RMS(Int)= 0.00006022 Iteration 2 RMS(Cart)= 0.00005034 RMS(Int)= 0.00002512 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002512 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66682 0.00074 0.00000 0.00042 0.00043 2.66726 R2 2.05982 0.00005 0.00000 -0.00080 -0.00080 2.05901 R3 2.60446 0.00098 0.00000 0.00310 0.00309 2.60755 R4 2.06003 0.00004 0.00000 -0.00094 -0.00094 2.05909 R5 2.60260 0.00142 0.00000 0.00402 0.00404 2.60663 R6 2.05195 -0.00006 0.00000 -0.00034 -0.00035 2.05160 R7 2.04542 -0.00010 0.00000 -0.00071 -0.00071 2.04471 R8 3.99301 0.00045 0.00000 -0.00241 -0.00239 3.99062 R9 2.04500 -0.00004 0.00000 -0.00064 -0.00064 2.04436 R10 2.05104 0.00000 0.00000 0.00064 0.00069 2.05174 R11 4.01579 0.00027 0.00000 -0.02078 -0.02082 3.99497 R12 4.41045 -0.00012 0.00000 -0.00304 -0.00305 4.40740 R13 4.42536 -0.00005 0.00000 -0.00681 -0.00685 4.41851 R14 4.31351 -0.00026 0.00000 0.00443 0.00448 4.31799 R15 2.60737 0.00104 0.00000 0.00332 0.00330 2.61067 R16 2.04689 0.00002 0.00000 0.00026 0.00026 2.04714 R17 2.04629 -0.00004 0.00000 -0.00018 -0.00016 2.04613 R18 2.04746 -0.00013 0.00000 -0.00107 -0.00107 2.04639 R19 2.04788 -0.00007 0.00000 -0.00037 -0.00037 2.04751 A1 2.06297 0.00008 0.00000 0.00285 0.00285 2.06582 A2 2.11099 -0.00022 0.00000 -0.00494 -0.00495 2.10604 A3 2.09526 0.00013 0.00000 0.00189 0.00190 2.09716 A4 2.06265 0.00006 0.00000 0.00321 0.00320 2.06585 A5 2.11087 -0.00017 0.00000 -0.00520 -0.00519 2.10567 A6 2.09566 0.00012 0.00000 0.00183 0.00182 2.09749 A7 2.12619 0.00010 0.00000 -0.00133 -0.00134 2.12484 A8 2.10882 -0.00001 0.00000 0.00176 0.00178 2.11060 A9 1.74324 0.00017 0.00000 0.00363 0.00367 1.74691 A10 1.97840 0.00002 0.00000 -0.00010 -0.00011 1.97828 A11 1.78398 -0.00020 0.00000 -0.00464 -0.00464 1.77933 A12 2.10954 0.00005 0.00000 0.00214 0.00214 2.11168 A13 2.12755 -0.00004 0.00000 -0.00437 -0.00436 2.12320 A14 1.74119 0.00009 0.00000 0.00312 0.00313 1.74432 A15 1.97874 0.00004 0.00000 0.00065 0.00064 1.97938 A16 1.78251 -0.00010 0.00000 -0.00565 -0.00565 1.77686 A17 1.42576 0.00011 0.00000 -0.01356 -0.01359 1.41218 A18 1.91847 0.00001 0.00000 -0.00128 -0.00133 1.91714 A19 1.57264 -0.00020 0.00000 0.00212 0.00216 1.57480 A20 1.56726 -0.00014 0.00000 -0.00199 -0.00201 1.56526 A21 1.72866 -0.00007 0.00000 -0.01019 -0.01021 1.71846 A22 2.03944 -0.00018 0.00000 0.00591 0.00585 2.04529 A23 2.10781 0.00012 0.00000 -0.00231 -0.00232 2.10550 A24 2.11045 -0.00006 0.00000 0.00062 0.00064 2.11110 A25 1.98874 0.00008 0.00000 0.00239 0.00238 1.99112 A26 1.92068 -0.00005 0.00000 -0.00232 -0.00237 1.91831 A27 1.56811 -0.00016 0.00000 0.00060 0.00061 1.56872 A28 1.57955 -0.00019 0.00000 -0.00858 -0.00856 1.57099 A29 1.72289 -0.00010 0.00000 0.00044 0.00041 1.72330 A30 1.28728 -0.00013 0.00000 -0.00175 -0.00175 1.28553 A31 2.04999 -0.00019 0.00000 -0.00837 -0.00835 2.04164 A32 2.10888 -0.00001 0.00000 0.00100 0.00101 2.10989 A33 2.10653 0.00012 0.00000 -0.00101 -0.00105 2.10548 A34 1.98741 0.00007 0.00000 0.00466 0.00464 1.99205 D1 -0.00421 0.00004 0.00000 0.00325 0.00326 -0.00095 D2 -2.96688 0.00001 0.00000 0.00407 0.00410 -2.96278 D3 2.95862 0.00000 0.00000 0.00221 0.00222 2.96085 D4 -0.00405 -0.00002 0.00000 0.00303 0.00307 -0.00098 D5 0.58853 -0.00021 0.00000 0.00151 0.00153 0.59006 D6 -2.97183 0.00012 0.00000 0.00243 0.00243 -2.96940 D7 -1.03916 -0.00002 0.00000 -0.00002 0.00001 -1.03915 D8 -2.73511 -0.00025 0.00000 0.00053 0.00055 -2.73455 D9 -0.01228 0.00008 0.00000 0.00145 0.00145 -0.01083 D10 1.92039 -0.00006 0.00000 -0.00100 -0.00097 1.91942 D11 2.96587 0.00001 0.00000 0.00115 0.00113 2.96699 D12 -0.58738 0.00020 0.00000 -0.00331 -0.00330 -0.59068 D13 1.03616 0.00006 0.00000 0.00506 0.00504 1.04119 D14 0.00655 0.00000 0.00000 0.00187 0.00186 0.00842 D15 2.73649 0.00018 0.00000 -0.00259 -0.00256 2.73393 D16 -1.92316 0.00004 0.00000 0.00578 0.00577 -1.91739 D17 0.91205 0.00020 0.00000 -0.00759 -0.00762 0.90443 D18 3.05872 0.00011 0.00000 -0.00678 -0.00681 3.05191 D19 -1.23706 0.00017 0.00000 -0.00213 -0.00216 -1.23922 D20 3.08924 0.00018 0.00000 -0.00596 -0.00597 3.08327 D21 -1.04728 0.00008 0.00000 -0.00515 -0.00516 -1.05244 D22 0.94013 0.00015 0.00000 -0.00050 -0.00052 0.93961 D23 2.13326 0.00003 0.00000 0.01391 0.01384 2.14710 D24 -1.39182 0.00021 0.00000 0.01019 0.01016 -1.38166 D25 -0.89641 -0.00013 0.00000 -0.01735 -0.01737 -0.91378 D26 1.25054 -0.00009 0.00000 -0.01926 -0.01927 1.23126 D27 -3.04391 -0.00001 0.00000 -0.01688 -0.01690 -3.06082 D28 -3.07307 -0.00018 0.00000 -0.01884 -0.01884 -3.09191 D29 -0.92612 -0.00014 0.00000 -0.02074 -0.02074 -0.94687 D30 1.06261 -0.00006 0.00000 -0.01836 -0.01837 1.04424 D31 2.16714 -0.00012 0.00000 -0.02043 -0.02038 2.14676 D32 -0.00943 0.00004 0.00000 0.01457 0.01458 0.00515 D33 -0.46596 0.00008 0.00000 0.01313 0.01315 -0.45281 D34 -1.79636 0.00028 0.00000 0.01491 0.01494 -1.78142 D35 1.79083 -0.00019 0.00000 0.00154 0.00156 1.79239 D36 0.44854 0.00000 0.00000 0.01125 0.01119 0.45974 D37 -0.00799 0.00004 0.00000 0.00980 0.00976 0.00177 D38 -1.33839 0.00025 0.00000 0.01158 0.01155 -1.32684 D39 2.24880 -0.00022 0.00000 -0.00178 -0.00183 2.24697 D40 -1.80004 0.00023 0.00000 0.01394 0.01393 -1.78611 D41 -2.25657 0.00027 0.00000 0.01250 0.01249 -2.24408 D42 2.69622 0.00048 0.00000 0.01427 0.01428 2.71050 D43 0.00022 0.00001 0.00000 0.00091 0.00090 0.00113 D44 1.77569 -0.00016 0.00000 0.01147 0.01144 1.78713 D45 1.31916 -0.00013 0.00000 0.01003 0.01001 1.32916 D46 -0.01124 0.00008 0.00000 0.01180 0.01180 0.00056 D47 -2.70724 -0.00039 0.00000 -0.00156 -0.00158 -2.70882 Item Value Threshold Converged? Maximum Force 0.001419 0.000450 NO RMS Force 0.000261 0.000300 YES Maximum Displacement 0.031369 0.001800 NO RMS Displacement 0.008187 0.001200 NO Predicted change in Energy=-2.293846D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.157835 -0.864710 -0.304649 2 6 0 -1.341100 0.534776 -0.311559 3 1 0 -1.657874 -1.456008 -1.071146 4 1 0 -1.974845 0.970061 -1.083683 5 6 0 -0.206698 -1.445954 0.508679 6 6 0 -0.573546 1.348401 0.495622 7 1 0 0.036982 -1.037565 1.484640 8 1 0 0.048578 -2.492380 0.405810 9 1 0 -0.593343 2.424071 0.382073 10 1 0 -0.236461 1.024194 1.475457 11 6 0 1.353121 0.871974 -0.232499 12 6 0 1.533408 -0.497671 -0.220889 13 1 0 1.136967 1.392494 -1.157635 14 1 0 1.791264 1.497941 0.534690 15 1 0 2.116788 -0.975026 0.556595 16 1 0 1.462346 -1.071687 -1.137087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411451 0.000000 3 H 1.089583 2.154191 0.000000 4 H 2.154248 1.089624 2.446720 0.000000 5 C 1.379858 2.425479 2.145196 3.391030 0.000000 6 C 2.424806 1.379371 3.390463 2.144990 2.818362 7 H 2.158477 2.756392 3.095106 3.830704 1.085661 8 H 2.146973 3.407271 2.483435 4.278005 1.082015 9 H 3.406804 2.147022 4.277860 2.484177 3.891351 10 H 2.754208 2.157124 3.828447 3.094205 2.652767 11 C 3.053879 2.716391 3.897297 3.436494 2.890531 12 C 2.717447 3.055644 3.438841 3.899549 2.111747 13 H 3.329966 2.755421 3.991564 3.141225 3.555113 14 H 3.870891 3.384602 4.816750 4.132960 3.557955 15 H 3.387782 3.871716 4.138715 4.818229 2.371214 16 H 2.757017 3.334896 3.144492 3.998233 2.373675 6 7 8 9 10 6 C 0.000000 7 H 2.654004 0.000000 8 H 3.891877 1.811214 0.000000 9 H 1.081828 3.687260 4.958237 0.000000 10 H 1.085731 2.079834 3.686690 1.811769 0.000000 11 C 2.114046 2.885677 3.664444 2.564259 2.338174 12 C 2.891475 2.332296 2.564436 3.663769 2.885498 13 H 2.379298 3.754567 4.326800 2.535513 2.992511 14 H 2.369856 3.226252 4.356171 2.562685 2.284983 15 H 3.555268 2.278326 2.569551 4.350761 3.221641 16 H 3.559132 2.984339 2.529356 4.330592 3.755536 11 12 13 14 15 11 C 0.000000 12 C 1.381509 0.000000 13 H 1.083301 2.146482 0.000000 14 H 1.082766 2.149385 1.817467 0.000000 15 H 2.148783 1.082904 3.082821 2.494396 0.000000 16 H 2.146632 1.083496 2.485655 3.083182 1.818295 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 1.256818 0.712208 -0.285156 2 6 0 1.264784 -0.699220 -0.284365 3 1 0 1.840615 1.232693 -1.043752 4 1 0 1.853714 -1.213992 -1.042950 5 6 0 0.370393 1.411456 0.508135 6 6 0 0.387202 -1.406855 0.510474 7 1 0 0.059774 1.041734 1.480494 8 1 0 0.249133 2.480924 0.397272 9 1 0 0.275228 -2.477243 0.400557 10 1 0 0.074917 -1.038043 1.482723 11 6 0 -1.451456 -0.698667 -0.255686 12 6 0 -1.460264 0.682808 -0.251632 13 1 0 -1.284562 -1.246951 -1.174963 14 1 0 -1.978170 -1.261237 0.504886 15 1 0 -1.994099 1.233095 0.513147 16 1 0 -1.301414 1.238637 -1.168030 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4032395 3.8667957 2.4566834 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 144.0598330413 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\vh14\Desktop\TS-COMPUTATIONAL\exercise 1\opt-ts-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999958 0.000467 0.000970 0.009115 Ang= 1.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112863727730 A.U. after 14 cycles NFock= 13 Conv=0.34D-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 -0.000409214 0.000958509 -0.000316066 2 6 -0.000357270 -0.001303203 -0.000596544 3 1 0.000000736 0.000016711 -0.000007843 4 1 0.000004001 -0.000030865 -0.000016557 5 6 0.000749289 -0.000127919 0.000199111 6 6 0.001020731 0.000464932 0.000314134 7 1 0.000009724 0.000020377 -0.000020938 8 1 -0.000061532 -0.000031306 0.000050831 9 1 -0.000151859 0.000077832 0.000104057 10 1 0.000236265 0.000089555 -0.000093928 11 6 -0.000586442 0.001012911 0.000239826 12 6 -0.000266803 -0.001110810 0.000053809 13 1 -0.000107697 -0.000003802 -0.000067529 14 1 -0.000027110 -0.000071283 0.000133765 15 1 -0.000096440 -0.000000622 0.000065458 16 1 0.000043622 0.000038984 -0.000041586 ------------------------------------------------------------------- Cartesian Forces: Max 0.001303203 RMS 0.000414795 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000970281 RMS 0.000177428 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 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.06352 0.00274 0.00660 0.00902 0.01064 Eigenvalues --- 0.01110 0.01329 0.01468 0.01629 0.01872 Eigenvalues --- 0.02077 0.02247 0.02525 0.02666 0.03144 Eigenvalues --- 0.03342 0.03939 0.04217 0.04650 0.05386 Eigenvalues --- 0.05790 0.06096 0.06427 0.07940 0.08967 Eigenvalues --- 0.10738 0.10996 0.12035 0.21826 0.22751 Eigenvalues --- 0.25084 0.26097 0.26404 0.27105 0.27289 Eigenvalues --- 0.27375 0.27676 0.27934 0.39542 0.62183 Eigenvalues --- 0.63542 0.70148 Eigenvectors required to have negative eigenvalues: R11 R8 D5 D12 D8 1 -0.53378 -0.53298 0.22047 -0.19513 0.19452 A17 D15 D47 D42 R13 1 -0.18749 -0.16985 0.15742 -0.13056 -0.12786 RFO step: Lambda0=1.002607168D-05 Lambda=-1.33120451D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00201278 RMS(Int)= 0.00000496 Iteration 2 RMS(Cart)= 0.00000465 RMS(Int)= 0.00000186 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000186 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66726 -0.00067 0.00000 -0.00051 -0.00051 2.66674 R2 2.05901 0.00000 0.00000 0.00019 0.00019 2.05920 R3 2.60755 0.00057 0.00000 -0.00035 -0.00034 2.60721 R4 2.05909 0.00000 0.00000 0.00011 0.00011 2.05920 R5 2.60663 0.00097 0.00000 0.00038 0.00038 2.60702 R6 2.05160 0.00002 0.00000 -0.00020 -0.00020 2.05140 R7 2.04471 0.00001 0.00000 -0.00015 -0.00015 2.04456 R8 3.99062 -0.00038 0.00000 0.00739 0.00739 3.99801 R9 2.04436 0.00007 0.00000 0.00018 0.00018 2.04454 R10 2.05174 0.00001 0.00000 -0.00026 -0.00026 2.05148 R11 3.99497 -0.00044 0.00000 0.00249 0.00249 3.99745 R12 4.40740 -0.00006 0.00000 0.00340 0.00339 4.41080 R13 4.41851 -0.00015 0.00000 -0.00602 -0.00602 4.41249 R14 4.31799 -0.00014 0.00000 -0.00921 -0.00921 4.30878 R15 2.61067 0.00090 0.00000 0.00004 0.00003 2.61071 R16 2.04714 0.00008 0.00000 0.00009 0.00009 2.04724 R17 2.04613 0.00012 0.00000 0.00001 0.00001 2.04614 R18 2.04639 0.00000 0.00000 -0.00025 -0.00025 2.04615 R19 2.04751 0.00001 0.00000 -0.00025 -0.00025 2.04726 A1 2.06582 -0.00008 0.00000 -0.00043 -0.00043 2.06538 A2 2.10604 0.00013 0.00000 0.00118 0.00118 2.10722 A3 2.09716 -0.00005 0.00000 -0.00045 -0.00045 2.09671 A4 2.06585 -0.00005 0.00000 -0.00040 -0.00040 2.06546 A5 2.10567 0.00006 0.00000 0.00125 0.00125 2.10693 A6 2.09749 0.00000 0.00000 -0.00059 -0.00059 2.09690 A7 2.12484 -0.00003 0.00000 0.00029 0.00029 2.12513 A8 2.11060 0.00001 0.00000 0.00038 0.00038 2.11098 A9 1.74691 -0.00014 0.00000 -0.00321 -0.00320 1.74370 A10 1.97828 0.00000 0.00000 0.00047 0.00047 1.97875 A11 1.77933 0.00007 0.00000 0.00213 0.00213 1.78146 A12 2.11168 0.00005 0.00000 -0.00043 -0.00043 2.11124 A13 2.12320 0.00000 0.00000 0.00180 0.00179 2.12499 A14 1.74432 -0.00015 0.00000 -0.00142 -0.00142 1.74290 A15 1.97938 -0.00007 0.00000 -0.00109 -0.00108 1.97830 A16 1.77686 0.00008 0.00000 0.00515 0.00514 1.78200 A17 1.41218 -0.00008 0.00000 0.00469 0.00469 1.41686 A18 1.91714 -0.00004 0.00000 0.00032 0.00031 1.91746 A19 1.57480 0.00000 0.00000 -0.00137 -0.00137 1.57343 A20 1.56526 0.00003 0.00000 -0.00074 -0.00074 1.56451 A21 1.71846 -0.00001 0.00000 0.00066 0.00066 1.71912 A22 2.04529 0.00002 0.00000 -0.00093 -0.00094 2.04435 A23 2.10550 -0.00004 0.00000 -0.00002 -0.00002 2.10548 A24 2.11110 0.00001 0.00000 -0.00056 -0.00056 2.11053 A25 1.99112 0.00003 0.00000 0.00139 0.00139 1.99251 A26 1.91831 0.00002 0.00000 0.00010 0.00010 1.91842 A27 1.56872 -0.00003 0.00000 -0.00407 -0.00407 1.56465 A28 1.57099 0.00000 0.00000 -0.00007 -0.00007 1.57092 A29 1.72330 -0.00001 0.00000 0.00012 0.00013 1.72343 A30 1.28553 -0.00002 0.00000 -0.00382 -0.00382 1.28171 A31 2.04164 0.00002 0.00000 -0.00052 -0.00052 2.04112 A32 2.10989 -0.00001 0.00000 0.00036 0.00035 2.11025 A33 2.10548 -0.00001 0.00000 0.00023 0.00023 2.10571 A34 1.99205 0.00002 0.00000 0.00109 0.00109 1.99313 D1 -0.00095 0.00002 0.00000 0.00209 0.00209 0.00114 D2 -2.96278 -0.00003 0.00000 0.00047 0.00047 -2.96231 D3 2.96085 0.00005 0.00000 0.00392 0.00392 2.96477 D4 -0.00098 0.00001 0.00000 0.00230 0.00230 0.00132 D5 0.59006 0.00001 0.00000 -0.00568 -0.00568 0.58438 D6 -2.96940 -0.00006 0.00000 -0.00228 -0.00228 -2.97168 D7 -1.03915 -0.00007 0.00000 -0.00175 -0.00175 -1.04091 D8 -2.73455 0.00004 0.00000 -0.00381 -0.00381 -2.73836 D9 -0.01083 -0.00003 0.00000 -0.00041 -0.00041 -0.01124 D10 1.91942 -0.00004 0.00000 0.00012 0.00012 1.91954 D11 2.96699 0.00010 0.00000 0.00521 0.00521 2.97221 D12 -0.59068 0.00003 0.00000 0.00576 0.00577 -0.58491 D13 1.04119 0.00008 0.00000 0.00003 0.00003 1.04122 D14 0.00842 0.00006 0.00000 0.00354 0.00354 0.01195 D15 2.73393 -0.00001 0.00000 0.00409 0.00409 2.73802 D16 -1.91739 0.00004 0.00000 -0.00165 -0.00164 -1.91903 D17 0.90443 0.00003 0.00000 0.00026 0.00026 0.90470 D18 3.05191 0.00001 0.00000 -0.00108 -0.00107 3.05084 D19 -1.23922 0.00004 0.00000 0.00002 0.00002 -1.23920 D20 3.08327 0.00001 0.00000 0.00023 0.00023 3.08350 D21 -1.05244 -0.00001 0.00000 -0.00111 -0.00111 -1.05354 D22 0.93961 0.00001 0.00000 -0.00001 -0.00001 0.93960 D23 2.14710 -0.00008 0.00000 -0.00441 -0.00441 2.14268 D24 -1.38166 -0.00012 0.00000 -0.00381 -0.00382 -1.38548 D25 -0.91378 0.00007 0.00000 0.00058 0.00058 -0.91320 D26 1.23126 0.00002 0.00000 0.00004 0.00004 1.23130 D27 -3.06082 0.00005 0.00000 0.00144 0.00143 -3.05938 D28 -3.09191 0.00005 0.00000 -0.00026 -0.00026 -3.09217 D29 -0.94687 -0.00001 0.00000 -0.00080 -0.00080 -0.94767 D30 1.04424 0.00003 0.00000 0.00059 0.00059 1.04483 D31 2.14676 0.00007 0.00000 0.00185 0.00186 2.14861 D32 0.00515 -0.00001 0.00000 -0.00019 -0.00019 0.00497 D33 -0.45281 -0.00002 0.00000 0.00035 0.00035 -0.45246 D34 -1.78142 0.00001 0.00000 0.00472 0.00472 -1.77669 D35 1.79239 0.00000 0.00000 -0.00009 -0.00009 1.79231 D36 0.45974 0.00003 0.00000 0.00066 0.00066 0.46040 D37 0.00177 0.00002 0.00000 0.00120 0.00120 0.00296 D38 -1.32684 0.00005 0.00000 0.00557 0.00557 -1.32126 D39 2.24697 0.00004 0.00000 0.00076 0.00076 2.24773 D40 -1.78611 0.00004 0.00000 0.00135 0.00135 -1.78476 D41 -2.24408 0.00003 0.00000 0.00188 0.00188 -2.24220 D42 2.71050 0.00006 0.00000 0.00626 0.00626 2.71676 D43 0.00113 0.00005 0.00000 0.00145 0.00145 0.00257 D44 1.78713 0.00001 0.00000 -0.00119 -0.00119 1.78594 D45 1.32916 0.00000 0.00000 -0.00066 -0.00066 1.32850 D46 0.00056 0.00003 0.00000 0.00372 0.00372 0.00428 D47 -2.70882 0.00002 0.00000 -0.00109 -0.00109 -2.70991 Item Value Threshold Converged? Maximum Force 0.000970 0.000450 NO RMS Force 0.000177 0.000300 YES Maximum Displacement 0.009506 0.001800 NO RMS Displacement 0.002013 0.001200 NO Predicted change in Energy=-1.641994D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.156533 -0.864717 -0.305184 2 6 0 -1.339911 0.534483 -0.311682 3 1 0 -1.655957 -1.455404 -1.072697 4 1 0 -1.974618 0.969452 -1.083274 5 6 0 -0.208179 -1.447778 0.509783 6 6 0 -0.573611 1.349402 0.495730 7 1 0 0.037028 -1.038270 1.484773 8 1 0 0.045351 -2.494630 0.407795 9 1 0 -0.598373 2.425304 0.384473 10 1 0 -0.231563 1.025774 1.473884 11 6 0 1.354004 0.872430 -0.233346 12 6 0 1.534540 -0.497203 -0.221888 13 1 0 1.136083 1.392801 -1.158210 14 1 0 1.791728 1.497833 0.534548 15 1 0 2.114469 -0.975252 0.557569 16 1 0 1.463295 -1.071312 -1.137855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411181 0.000000 3 H 1.089684 2.153759 0.000000 4 H 2.153803 1.089681 2.445728 0.000000 5 C 1.379676 2.425898 2.144846 3.391333 0.000000 6 C 2.425610 1.379573 3.390924 2.144862 2.820984 7 H 2.158391 2.756223 3.095295 3.830474 1.085555 8 H 2.146970 3.407657 2.483203 4.278251 1.081933 9 H 3.407552 2.147025 4.278051 2.483513 3.894703 10 H 2.755832 2.158252 3.830172 3.095234 2.654900 11 C 3.053791 2.716160 3.896561 3.436789 2.894135 12 C 2.717330 3.055308 3.438212 3.899649 2.115657 13 H 3.328683 2.753882 3.989370 3.140271 3.557826 14 H 3.870276 3.383978 4.815742 4.133025 3.560458 15 H 3.384673 3.868803 4.135749 4.816106 2.370707 16 H 2.756723 3.334532 3.143487 3.998369 2.377028 6 7 8 9 10 6 C 0.000000 7 H 2.655572 0.000000 8 H 3.894538 1.811336 0.000000 9 H 1.081923 3.689273 4.961923 0.000000 10 H 1.085596 2.081474 3.688695 1.811091 0.000000 11 C 2.115362 2.887409 3.668887 2.569999 2.334989 12 C 2.892962 2.334092 2.569806 3.668520 2.883439 13 H 2.379171 3.755447 4.330611 2.540525 2.988826 14 H 2.370309 3.227029 4.359548 2.568132 2.280109 15 H 3.554379 2.275838 2.571418 4.353533 3.216768 16 H 3.560540 2.985550 2.534844 4.335237 3.753864 11 12 13 14 15 11 C 0.000000 12 C 1.381527 0.000000 13 H 1.083350 2.146528 0.000000 14 H 1.082771 2.149072 1.818331 0.000000 15 H 2.148902 1.082774 3.083636 2.494161 0.000000 16 H 2.146675 1.083362 2.485827 3.083068 1.818713 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 1.259378 0.705758 -0.286311 2 6 0 1.260186 -0.705422 -0.284862 3 1 0 1.844817 1.222551 -1.046310 4 1 0 1.847058 -1.223174 -1.043096 5 6 0 0.379937 1.411171 0.508975 6 6 0 0.380416 -1.409813 0.510790 7 1 0 0.066247 1.042311 1.480557 8 1 0 0.265927 2.481434 0.398896 9 1 0 0.267705 -2.480486 0.403502 10 1 0 0.065557 -1.039163 1.481357 11 6 0 -1.455781 -0.691598 -0.255566 12 6 0 -1.457687 0.689923 -0.251908 13 1 0 -1.290412 -1.240978 -1.174523 14 1 0 -1.984548 -1.250795 0.506074 15 1 0 -1.984816 1.243350 0.515071 16 1 0 -1.296225 1.244834 -1.168247 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3979489 3.8655659 2.4553549 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 144.0394659584 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\vh14\Desktop\TS-COMPUTATIONAL\exercise 1\opt-ts-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000063 -0.000237 0.002591 Ang= 0.30 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112861196067 A.U. after 13 cycles NFock= 12 Conv=0.65D-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 -0.000032440 -0.000111590 0.000060037 2 6 -0.000092995 -0.000002502 -0.000033476 3 1 0.000022530 0.000016076 -0.000030275 4 1 0.000042385 -0.000008099 -0.000041531 5 6 -0.000153641 -0.000008124 0.000014214 6 6 -0.000085138 0.000070050 0.000129162 7 1 0.000077859 0.000026622 -0.000052537 8 1 0.000026930 0.000015399 0.000008296 9 1 0.000042347 -0.000002336 -0.000031954 10 1 0.000124216 -0.000006973 -0.000070472 11 6 0.000166418 0.000083467 -0.000036665 12 6 0.000135480 -0.000042272 -0.000065105 13 1 -0.000064071 0.000014139 0.000012148 14 1 -0.000120925 -0.000014934 0.000089592 15 1 -0.000026282 -0.000010099 0.000017404 16 1 -0.000062673 -0.000018823 0.000031160 ------------------------------------------------------------------- Cartesian Forces: Max 0.000166418 RMS 0.000066576 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000104663 RMS 0.000026690 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 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.06774 0.00358 0.00690 0.00864 0.01021 Eigenvalues --- 0.01081 0.01312 0.01539 0.01605 0.01852 Eigenvalues --- 0.02069 0.02276 0.02540 0.02581 0.03171 Eigenvalues --- 0.03351 0.03918 0.04222 0.04662 0.05387 Eigenvalues --- 0.05788 0.06046 0.06422 0.07942 0.09069 Eigenvalues --- 0.10746 0.10996 0.12039 0.21832 0.22755 Eigenvalues --- 0.25087 0.26097 0.26406 0.27105 0.27289 Eigenvalues --- 0.27374 0.27675 0.27932 0.39683 0.62134 Eigenvalues --- 0.63546 0.70111 Eigenvectors required to have negative eigenvalues: R8 R11 D5 D8 D12 1 -0.54050 -0.51584 0.22686 0.20089 -0.20060 A17 D15 D47 D42 R1 1 -0.18720 -0.17398 0.16155 -0.14604 -0.12511 RFO step: Lambda0=2.654889878D-07 Lambda=-1.10438712D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00071093 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66674 0.00005 0.00000 -0.00019 -0.00019 2.66656 R2 2.05920 0.00000 0.00000 -0.00001 -0.00001 2.05919 R3 2.60721 -0.00003 0.00000 0.00007 0.00007 2.60728 R4 2.05920 0.00000 0.00000 -0.00004 -0.00004 2.05916 R5 2.60702 0.00010 0.00000 0.00034 0.00034 2.60736 R6 2.05140 0.00000 0.00000 -0.00004 -0.00004 2.05137 R7 2.04456 -0.00001 0.00000 -0.00003 -0.00003 2.04453 R8 3.99801 0.00008 0.00000 -0.00048 -0.00048 3.99754 R9 2.04454 0.00000 0.00000 0.00002 0.00002 2.04456 R10 2.05148 0.00000 0.00000 0.00004 0.00004 2.05152 R11 3.99745 0.00004 0.00000 -0.00312 -0.00312 3.99433 R12 4.41080 -0.00005 0.00000 -0.00278 -0.00278 4.40802 R13 4.41249 -0.00002 0.00000 -0.00312 -0.00312 4.40937 R14 4.30878 -0.00006 0.00000 -0.00415 -0.00415 4.30463 R15 2.61071 0.00008 0.00000 0.00033 0.00033 2.61104 R16 2.04724 0.00001 0.00000 0.00004 0.00004 2.04728 R17 2.04614 0.00000 0.00000 0.00009 0.00009 2.04623 R18 2.04615 0.00000 0.00000 0.00003 0.00003 2.04618 R19 2.04726 -0.00001 0.00000 -0.00008 -0.00008 2.04718 A1 2.06538 0.00000 0.00000 0.00008 0.00008 2.06546 A2 2.10722 -0.00002 0.00000 -0.00031 -0.00031 2.10690 A3 2.09671 0.00002 0.00000 0.00011 0.00011 2.09682 A4 2.06546 0.00000 0.00000 0.00009 0.00009 2.06554 A5 2.10693 -0.00001 0.00000 -0.00023 -0.00023 2.10670 A6 2.09690 0.00002 0.00000 0.00000 0.00000 2.09689 A7 2.12513 0.00003 0.00000 0.00006 0.00006 2.12519 A8 2.11098 0.00000 0.00000 0.00010 0.00010 2.11108 A9 1.74370 0.00005 0.00000 0.00082 0.00082 1.74453 A10 1.97875 -0.00001 0.00000 -0.00007 -0.00007 1.97868 A11 1.78146 -0.00003 0.00000 0.00008 0.00008 1.78155 A12 2.11124 0.00001 0.00000 -0.00006 -0.00006 2.11118 A13 2.12499 0.00000 0.00000 -0.00004 -0.00004 2.12495 A14 1.74290 0.00002 0.00000 0.00085 0.00085 1.74375 A15 1.97830 0.00001 0.00000 0.00021 0.00021 1.97851 A16 1.78200 -0.00003 0.00000 -0.00098 -0.00098 1.78102 A17 1.41686 0.00003 0.00000 0.00009 0.00009 1.41696 A18 1.91746 -0.00001 0.00000 0.00018 0.00018 1.91764 A19 1.57343 -0.00002 0.00000 0.00006 0.00006 1.57348 A20 1.56451 -0.00002 0.00000 -0.00042 -0.00042 1.56409 A21 1.71912 0.00000 0.00000 -0.00006 -0.00006 1.71905 A22 2.04435 -0.00002 0.00000 0.00044 0.00044 2.04479 A23 2.10548 0.00001 0.00000 -0.00005 -0.00005 2.10543 A24 2.11053 0.00001 0.00000 -0.00021 -0.00021 2.11032 A25 1.99251 0.00000 0.00000 0.00035 0.00035 1.99286 A26 1.91842 -0.00002 0.00000 -0.00026 -0.00026 1.91816 A27 1.56465 0.00000 0.00000 0.00028 0.00028 1.56493 A28 1.57092 -0.00002 0.00000 -0.00045 -0.00045 1.57048 A29 1.72343 -0.00002 0.00000 -0.00024 -0.00024 1.72318 A30 1.28171 -0.00001 0.00000 -0.00007 -0.00007 1.28164 A31 2.04112 -0.00002 0.00000 -0.00020 -0.00020 2.04092 A32 2.11025 -0.00001 0.00000 -0.00017 -0.00017 2.11007 A33 2.10571 0.00003 0.00000 0.00022 0.00022 2.10593 A34 1.99313 0.00000 0.00000 0.00014 0.00014 1.99327 D1 0.00114 -0.00001 0.00000 -0.00091 -0.00091 0.00023 D2 -2.96231 0.00000 0.00000 0.00003 0.00003 -2.96227 D3 2.96477 -0.00003 0.00000 -0.00168 -0.00168 2.96309 D4 0.00132 -0.00002 0.00000 -0.00074 -0.00074 0.00058 D5 0.58438 -0.00003 0.00000 0.00026 0.00026 0.58464 D6 -2.97168 0.00002 0.00000 0.00051 0.00051 -2.97117 D7 -1.04091 0.00001 0.00000 0.00124 0.00124 -1.03967 D8 -2.73836 -0.00006 0.00000 -0.00053 -0.00053 -2.73889 D9 -0.01124 0.00000 0.00000 -0.00028 -0.00028 -0.01152 D10 1.91954 -0.00001 0.00000 0.00045 0.00045 1.91998 D11 2.97221 -0.00001 0.00000 -0.00032 -0.00032 2.97189 D12 -0.58491 0.00003 0.00000 0.00003 0.00003 -0.58488 D13 1.04122 0.00001 0.00000 0.00032 0.00032 1.04154 D14 0.01195 0.00000 0.00000 0.00063 0.00063 0.01259 D15 2.73802 0.00005 0.00000 0.00098 0.00098 2.73900 D16 -1.91903 0.00002 0.00000 0.00127 0.00127 -1.91776 D17 0.90470 0.00002 0.00000 -0.00041 -0.00041 0.90429 D18 3.05084 0.00001 0.00000 -0.00054 -0.00054 3.05030 D19 -1.23920 0.00000 0.00000 -0.00040 -0.00040 -1.23960 D20 3.08350 0.00002 0.00000 0.00004 0.00004 3.08354 D21 -1.05354 0.00001 0.00000 -0.00009 -0.00009 -1.05363 D22 0.93960 0.00001 0.00000 0.00005 0.00005 0.93965 D23 2.14268 0.00001 0.00000 0.00121 0.00121 2.14390 D24 -1.38548 0.00005 0.00000 0.00148 0.00149 -1.38399 D25 -0.91320 0.00001 0.00000 -0.00010 -0.00010 -0.91330 D26 1.23130 0.00001 0.00000 -0.00008 -0.00008 1.23122 D27 -3.05938 0.00001 0.00000 0.00027 0.00027 -3.05911 D28 -3.09217 0.00001 0.00000 0.00000 0.00000 -3.09218 D29 -0.94767 0.00001 0.00000 0.00002 0.00002 -0.94766 D30 1.04483 0.00001 0.00000 0.00037 0.00037 1.04520 D31 2.14861 0.00000 0.00000 -0.00003 -0.00003 2.14858 D32 0.00497 0.00000 0.00000 0.00021 0.00021 0.00518 D33 -0.45246 0.00000 0.00000 -0.00010 -0.00010 -0.45257 D34 -1.77669 0.00002 0.00000 0.00012 0.00012 -1.77657 D35 1.79231 -0.00002 0.00000 -0.00043 -0.00043 1.79188 D36 0.46040 0.00000 0.00000 0.00053 0.00053 0.46093 D37 0.00296 0.00000 0.00000 0.00022 0.00022 0.00319 D38 -1.32126 0.00002 0.00000 0.00045 0.00045 -1.32082 D39 2.24773 -0.00002 0.00000 -0.00010 -0.00010 2.24763 D40 -1.78476 0.00003 0.00000 0.00003 0.00003 -1.78473 D41 -2.24220 0.00002 0.00000 -0.00027 -0.00027 -2.24247 D42 2.71676 0.00004 0.00000 -0.00005 -0.00005 2.71671 D43 0.00257 0.00000 0.00000 -0.00060 -0.00060 0.00197 D44 1.78594 -0.00003 0.00000 -0.00031 -0.00031 1.78563 D45 1.32850 -0.00003 0.00000 -0.00062 -0.00062 1.32789 D46 0.00428 -0.00001 0.00000 -0.00039 -0.00039 0.00388 D47 -2.70991 -0.00005 0.00000 -0.00094 -0.00094 -2.71085 Item Value Threshold Converged? Maximum Force 0.000105 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.002836 0.001800 NO RMS Displacement 0.000711 0.001200 YES Predicted change in Energy=-4.194466D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.157262 -0.864901 -0.304966 2 6 0 -1.340038 0.534277 -0.311769 3 1 0 -1.657113 -1.455640 -1.072150 4 1 0 -1.974058 0.969484 -1.083762 5 6 0 -0.208168 -1.447702 0.509384 6 6 0 -0.572887 1.348932 0.495411 7 1 0 0.037982 -1.037886 1.483987 8 1 0 0.045458 -2.494527 0.407498 9 1 0 -0.596872 2.424826 0.383808 10 1 0 -0.230694 1.025142 1.473484 11 6 0 1.353380 0.872753 -0.232958 12 6 0 1.534440 -0.496988 -0.221642 13 1 0 1.135492 1.393138 -1.157847 14 1 0 1.790532 1.498021 0.535441 15 1 0 2.114429 -0.974766 0.557956 16 1 0 1.463132 -1.071250 -1.137457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411082 0.000000 3 H 1.089677 2.153715 0.000000 4 H 2.153752 1.089661 2.445775 0.000000 5 C 1.379711 2.425627 2.144937 3.391058 0.000000 6 C 2.425522 1.379755 3.390932 2.145006 2.820351 7 H 2.158445 2.755971 3.095432 3.830297 1.085536 8 H 2.147050 3.407433 2.483424 4.278046 1.081920 9 H 3.407455 2.147161 4.278077 2.483632 3.894012 10 H 2.755663 2.158408 3.830040 3.095469 2.654233 11 C 3.054170 2.715747 3.897272 3.435851 2.893790 12 C 2.718007 3.055201 3.439242 3.899147 2.115405 13 H 3.329095 2.753497 3.990179 3.139152 3.557451 14 H 3.870294 3.383347 4.816089 4.131986 3.559883 15 H 3.385361 3.868718 4.136789 4.815712 2.370757 16 H 2.757189 3.334253 3.144511 3.997719 2.376352 6 7 8 9 10 6 C 0.000000 7 H 2.654683 0.000000 8 H 3.893874 1.811267 0.000000 9 H 1.081932 3.688333 4.961167 0.000000 10 H 1.085617 2.080476 3.687907 1.811242 0.000000 11 C 2.113711 2.885952 3.668709 2.567647 2.333336 12 C 2.891783 2.332622 2.569639 3.666886 2.882018 13 H 2.377767 3.754157 4.330406 2.538143 2.987606 14 H 2.368455 3.225212 4.359139 2.565474 2.277914 15 H 3.553189 2.274457 2.571567 4.351862 3.215186 16 H 3.559342 2.983980 2.534246 4.333637 3.752455 11 12 13 14 15 11 C 0.000000 12 C 1.381703 0.000000 13 H 1.083372 2.146675 0.000000 14 H 1.082819 2.149143 1.818599 0.000000 15 H 2.148969 1.082789 3.083710 2.494011 0.000000 16 H 2.146931 1.083319 2.486156 3.083331 1.818770 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 1.262877 0.700886 -0.285679 2 6 0 1.257594 -0.710186 -0.284407 3 1 0 1.851036 1.215315 -1.045171 4 1 0 1.842024 -1.230443 -1.042784 5 6 0 0.385136 1.409639 0.508576 6 6 0 0.373980 -1.410688 0.510731 7 1 0 0.068674 1.041920 1.479670 8 1 0 0.275239 2.480314 0.398448 9 1 0 0.256374 -2.480815 0.403144 10 1 0 0.060081 -1.038537 1.481059 11 6 0 -1.457896 -0.686358 -0.255655 12 6 0 -1.454919 0.695337 -0.252285 13 1 0 -1.294357 -1.236479 -1.174522 14 1 0 -1.988552 -1.243353 0.506355 15 1 0 -1.980275 1.250630 0.514581 16 1 0 -1.290869 1.249667 -1.168465 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3995942 3.8663226 2.4557573 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 144.0486908328 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\vh14\Desktop\TS-COMPUTATIONAL\exercise 1\opt-ts-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000059 0.000180 0.001940 Ang= 0.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860644670 A.U. after 12 cycles NFock= 11 Conv=0.59D-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 -0.000048578 0.000039116 -0.000049486 2 6 -0.000065696 -0.000089221 -0.000062659 3 1 0.000004191 0.000003612 -0.000008168 4 1 -0.000001324 -0.000002397 -0.000003178 5 6 0.000080981 -0.000007681 0.000053750 6 6 0.000103769 0.000063457 0.000054998 7 1 0.000007377 0.000002411 0.000005739 8 1 0.000010539 0.000005994 0.000004856 9 1 -0.000011550 0.000005067 -0.000002982 10 1 0.000020699 0.000009703 -0.000016401 11 6 -0.000033089 0.000130698 0.000015603 12 6 -0.000040549 -0.000154334 -0.000006210 13 1 0.000009784 0.000009401 -0.000006885 14 1 -0.000028274 -0.000016727 0.000032798 15 1 -0.000000931 -0.000004029 -0.000008211 16 1 -0.000007348 0.000004930 -0.000003565 ------------------------------------------------------------------- Cartesian Forces: Max 0.000154334 RMS 0.000045113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000123203 RMS 0.000020581 Search for a saddle point. Step number 7 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 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.06940 0.00377 0.00621 0.00798 0.01040 Eigenvalues --- 0.01239 0.01300 0.01546 0.01626 0.01845 Eigenvalues --- 0.02059 0.02316 0.02507 0.02664 0.03163 Eigenvalues --- 0.03360 0.03868 0.04223 0.04643 0.05387 Eigenvalues --- 0.05789 0.06009 0.06419 0.07941 0.09113 Eigenvalues --- 0.10747 0.10997 0.12046 0.21832 0.22756 Eigenvalues --- 0.25088 0.26098 0.26406 0.27105 0.27289 Eigenvalues --- 0.27370 0.27674 0.27926 0.39670 0.62095 Eigenvalues --- 0.63543 0.69696 Eigenvectors required to have negative eigenvalues: R11 R8 D5 D12 D8 1 -0.54574 -0.53118 0.21919 -0.19047 0.18542 A17 R13 D15 D47 D42 1 -0.17893 -0.15449 -0.15369 0.14137 -0.13598 RFO step: Lambda0=8.364347569D-08 Lambda=-5.43056113D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00091553 RMS(Int)= 0.00000065 Iteration 2 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66656 -0.00001 0.00000 0.00014 0.00014 2.66670 R2 2.05919 0.00000 0.00000 0.00000 0.00000 2.05919 R3 2.60728 0.00008 0.00000 -0.00004 -0.00004 2.60723 R4 2.05916 0.00000 0.00000 -0.00001 -0.00001 2.05915 R5 2.60736 0.00012 0.00000 0.00002 0.00002 2.60738 R6 2.05137 0.00000 0.00000 0.00002 0.00002 2.05138 R7 2.04453 0.00000 0.00000 -0.00003 -0.00003 2.04451 R8 3.99754 -0.00005 0.00000 0.00016 0.00016 3.99769 R9 2.04456 0.00001 0.00000 0.00001 0.00001 2.04457 R10 2.05152 0.00000 0.00000 -0.00005 -0.00005 2.05147 R11 3.99433 -0.00003 0.00000 -0.00012 -0.00012 3.99421 R12 4.40802 0.00000 0.00000 0.00094 0.00094 4.40895 R13 4.40937 -0.00001 0.00000 -0.00206 -0.00206 4.40731 R14 4.30463 -0.00002 0.00000 -0.00426 -0.00426 4.30037 R15 2.61104 0.00012 0.00000 0.00004 0.00004 2.61108 R16 2.04728 0.00001 0.00000 -0.00001 -0.00001 2.04726 R17 2.04623 0.00001 0.00000 0.00002 0.00002 2.04625 R18 2.04618 0.00000 0.00000 -0.00002 -0.00002 2.04615 R19 2.04718 0.00000 0.00000 -0.00002 -0.00002 2.04715 A1 2.06546 -0.00001 0.00000 -0.00004 -0.00004 2.06542 A2 2.10690 0.00001 0.00000 -0.00005 -0.00005 2.10686 A3 2.09682 0.00000 0.00000 0.00006 0.00006 2.09688 A4 2.06554 0.00000 0.00000 -0.00003 -0.00003 2.06551 A5 2.10670 0.00000 0.00000 -0.00003 -0.00003 2.10667 A6 2.09689 0.00000 0.00000 0.00002 0.00002 2.09691 A7 2.12519 0.00000 0.00000 0.00005 0.00005 2.12524 A8 2.11108 0.00000 0.00000 0.00013 0.00013 2.11121 A9 1.74453 -0.00001 0.00000 -0.00036 -0.00036 1.74416 A10 1.97868 0.00000 0.00000 -0.00001 -0.00001 1.97867 A11 1.78155 -0.00001 0.00000 -0.00047 -0.00047 1.78108 A12 2.11118 0.00000 0.00000 -0.00009 -0.00009 2.11110 A13 2.12495 0.00000 0.00000 0.00014 0.00014 2.12509 A14 1.74375 -0.00001 0.00000 0.00050 0.00050 1.74425 A15 1.97851 0.00000 0.00000 0.00003 0.00003 1.97853 A16 1.78102 0.00001 0.00000 0.00027 0.00027 1.78130 A17 1.41696 0.00000 0.00000 0.00164 0.00164 1.41859 A18 1.91764 0.00000 0.00000 0.00017 0.00017 1.91781 A19 1.57348 0.00000 0.00000 -0.00013 -0.00013 1.57335 A20 1.56409 0.00000 0.00000 -0.00029 -0.00029 1.56380 A21 1.71905 0.00000 0.00000 0.00083 0.00083 1.71989 A22 2.04479 0.00000 0.00000 -0.00015 -0.00015 2.04464 A23 2.10543 0.00000 0.00000 0.00006 0.00006 2.10549 A24 2.11032 0.00000 0.00000 -0.00017 -0.00017 2.11015 A25 1.99286 0.00000 0.00000 0.00022 0.00022 1.99308 A26 1.91816 0.00000 0.00000 -0.00019 -0.00019 1.91796 A27 1.56493 -0.00001 0.00000 -0.00096 -0.00096 1.56397 A28 1.57048 0.00000 0.00000 0.00080 0.00080 1.57128 A29 1.72318 0.00000 0.00000 -0.00087 -0.00087 1.72231 A30 1.28164 0.00000 0.00000 -0.00027 -0.00027 1.28137 A31 2.04092 0.00000 0.00000 0.00088 0.00088 2.04180 A32 2.11007 0.00000 0.00000 0.00010 0.00010 2.11018 A33 2.10593 0.00000 0.00000 -0.00003 -0.00003 2.10591 A34 1.99327 0.00000 0.00000 0.00007 0.00007 1.99334 D1 0.00023 0.00000 0.00000 0.00032 0.00032 0.00055 D2 -2.96227 0.00000 0.00000 0.00059 0.00059 -2.96169 D3 2.96309 0.00000 0.00000 0.00014 0.00014 2.96323 D4 0.00058 0.00000 0.00000 0.00041 0.00041 0.00098 D5 0.58464 0.00000 0.00000 -0.00029 -0.00029 0.58435 D6 -2.97117 0.00000 0.00000 0.00020 0.00020 -2.97097 D7 -1.03967 -0.00001 0.00000 -0.00058 -0.00058 -1.04025 D8 -2.73889 0.00000 0.00000 -0.00049 -0.00049 -2.73938 D9 -0.01152 0.00000 0.00000 0.00000 0.00000 -0.01151 D10 1.91998 -0.00001 0.00000 -0.00078 -0.00078 1.91921 D11 2.97189 0.00000 0.00000 0.00004 0.00004 2.97193 D12 -0.58488 0.00000 0.00000 0.00029 0.00029 -0.58460 D13 1.04154 0.00000 0.00000 -0.00061 -0.00061 1.04093 D14 0.01259 0.00000 0.00000 0.00032 0.00032 0.01291 D15 2.73900 0.00000 0.00000 0.00056 0.00056 2.73957 D16 -1.91776 0.00000 0.00000 -0.00033 -0.00033 -1.91810 D17 0.90429 0.00001 0.00000 0.00190 0.00190 0.90619 D18 3.05030 0.00001 0.00000 0.00156 0.00156 3.05186 D19 -1.23960 0.00001 0.00000 0.00163 0.00163 -1.23797 D20 3.08354 0.00001 0.00000 0.00173 0.00173 3.08527 D21 -1.05363 0.00000 0.00000 0.00139 0.00139 -1.05224 D22 0.93965 0.00000 0.00000 0.00146 0.00146 0.94111 D23 2.14390 -0.00001 0.00000 -0.00040 -0.00040 2.14350 D24 -1.38399 -0.00001 0.00000 -0.00020 -0.00020 -1.38420 D25 -0.91330 0.00001 0.00000 0.00187 0.00187 -0.91142 D26 1.23122 0.00001 0.00000 0.00192 0.00192 1.23315 D27 -3.05911 0.00001 0.00000 0.00214 0.00214 -3.05696 D28 -3.09218 0.00001 0.00000 0.00168 0.00168 -3.09050 D29 -0.94766 0.00001 0.00000 0.00173 0.00173 -0.94593 D30 1.04520 0.00001 0.00000 0.00195 0.00195 1.04715 D31 2.14858 0.00001 0.00000 0.00188 0.00188 2.15046 D32 0.00518 -0.00001 0.00000 -0.00213 -0.00213 0.00305 D33 -0.45257 -0.00001 0.00000 -0.00165 -0.00165 -0.45421 D34 -1.77657 0.00000 0.00000 -0.00083 -0.00083 -1.77740 D35 1.79188 0.00000 0.00000 -0.00126 -0.00126 1.79062 D36 0.46093 -0.00001 0.00000 -0.00153 -0.00153 0.45940 D37 0.00319 0.00000 0.00000 -0.00105 -0.00105 0.00214 D38 -1.32082 0.00000 0.00000 -0.00024 -0.00024 -1.32105 D39 2.24763 0.00000 0.00000 -0.00066 -0.00066 2.24697 D40 -1.78473 -0.00001 0.00000 -0.00211 -0.00211 -1.78684 D41 -2.24247 -0.00001 0.00000 -0.00163 -0.00163 -2.24410 D42 2.71671 0.00000 0.00000 -0.00081 -0.00081 2.71590 D43 0.00197 0.00000 0.00000 -0.00124 -0.00124 0.00074 D44 1.78563 -0.00001 0.00000 -0.00246 -0.00246 1.78317 D45 1.32789 -0.00001 0.00000 -0.00198 -0.00198 1.32591 D46 0.00388 -0.00001 0.00000 -0.00116 -0.00116 0.00272 D47 -2.71085 -0.00001 0.00000 -0.00159 -0.00159 -2.71244 Item Value Threshold Converged? Maximum Force 0.000123 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.003686 0.001800 NO RMS Displacement 0.000916 0.001200 YES Predicted change in Energy=-2.297065D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.157214 -0.865148 -0.304659 2 6 0 -1.340248 0.534071 -0.311873 3 1 0 -1.656748 -1.456131 -1.071859 4 1 0 -1.974360 0.968903 -1.083993 5 6 0 -0.208113 -1.447488 0.509975 6 6 0 -0.572985 1.349100 0.494842 7 1 0 0.038061 -1.037204 1.484384 8 1 0 0.045966 -2.494222 0.408429 9 1 0 -0.597260 2.424955 0.382868 10 1 0 -0.230181 1.025713 1.472804 11 6 0 1.353605 0.872741 -0.232362 12 6 0 1.534174 -0.497099 -0.222477 13 1 0 1.136672 1.394325 -1.156792 14 1 0 1.790146 1.496787 0.537391 15 1 0 2.113944 -0.975997 0.556579 16 1 0 1.462293 -1.070396 -1.138838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411158 0.000000 3 H 1.089674 2.153753 0.000000 4 H 2.153795 1.089655 2.445775 0.000000 5 C 1.379689 2.425642 2.144951 3.391063 0.000000 6 C 2.425577 1.379766 3.390931 2.145023 2.820331 7 H 2.158463 2.755935 3.095522 3.830257 1.085544 8 H 2.147096 3.407489 2.483570 4.278117 1.081906 9 H 3.407495 2.147123 4.278034 2.483581 3.894022 10 H 2.755744 2.158479 3.830137 3.095578 2.654101 11 C 3.054455 2.716222 3.897515 3.436550 2.893699 12 C 2.717679 3.055094 3.438484 3.898869 2.115488 13 H 3.330655 2.754824 3.991930 3.140829 3.558435 14 H 3.869718 3.383406 4.815650 4.132682 3.558447 15 H 3.384449 3.868586 4.135270 4.815428 2.369900 16 H 2.756773 3.333529 3.143516 3.996540 2.377192 6 7 8 9 10 6 C 0.000000 7 H 2.654622 0.000000 8 H 3.893802 1.811255 0.000000 9 H 1.081939 3.688295 4.961119 0.000000 10 H 1.085589 2.080317 3.687696 1.811238 0.000000 11 C 2.113644 2.885440 3.668375 2.567830 2.332245 12 C 2.891905 2.333118 2.569301 3.667131 2.881992 13 H 2.377576 3.754343 4.331322 2.537572 2.986459 14 H 2.368124 3.222997 4.357401 2.566142 2.275660 15 H 3.553798 2.274612 2.569725 4.352847 3.215779 16 H 3.558824 2.985102 2.535211 4.332992 3.752175 11 12 13 14 15 11 C 0.000000 12 C 1.381725 0.000000 13 H 1.083365 2.146727 0.000000 14 H 1.082831 2.149070 1.818732 0.000000 15 H 2.149042 1.082777 3.083688 2.493967 0.000000 16 H 2.146927 1.083307 2.486202 3.083449 1.818791 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 1.262904 0.700935 -0.285492 2 6 0 1.257693 -0.710213 -0.284522 3 1 0 1.850809 1.215515 -1.045075 4 1 0 1.842158 -1.230244 -1.043018 5 6 0 0.385224 1.409407 0.509044 6 6 0 0.373878 -1.410901 0.510250 7 1 0 0.068684 1.041340 1.479989 8 1 0 0.274996 2.480061 0.399174 9 1 0 0.256425 -2.481022 0.402381 10 1 0 0.059422 -1.038956 1.480445 11 6 0 -1.458261 -0.686158 -0.254934 12 6 0 -1.454577 0.695562 -0.253087 13 1 0 -1.295958 -1.237425 -1.173324 14 1 0 -1.988207 -1.241889 0.508507 15 1 0 -1.979443 1.252059 0.513224 16 1 0 -1.290053 1.248767 -1.169848 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3995628 3.8662731 2.4557350 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 144.0487991842 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\vh14\Desktop\TS-COMPUTATIONAL\exercise 1\opt-ts-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000007 -0.000005 0.000060 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860377475 A.U. after 10 cycles NFock= 9 Conv=0.79D-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 -0.000042656 0.000075003 -0.000037057 2 6 -0.000007916 -0.000100248 -0.000050265 3 1 -0.000002796 0.000001621 0.000000647 4 1 -0.000005829 -0.000002337 0.000003421 5 6 0.000066528 -0.000015454 0.000021764 6 6 0.000031959 0.000046338 0.000038231 7 1 0.000007858 0.000004114 -0.000003913 8 1 -0.000008813 -0.000006130 0.000008410 9 1 -0.000004090 0.000003048 -0.000003722 10 1 -0.000016145 0.000006586 0.000013884 11 6 0.000013322 0.000064136 -0.000002224 12 6 -0.000040974 -0.000081913 0.000014522 13 1 0.000000024 0.000007872 0.000000987 14 1 -0.000000242 -0.000005926 0.000006677 15 1 0.000018561 0.000001902 -0.000011544 16 1 -0.000008789 0.000001388 0.000000182 ------------------------------------------------------------------- Cartesian Forces: Max 0.000100248 RMS 0.000030857 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000070555 RMS 0.000013527 Search for a saddle point. Step number 8 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 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06792 0.00170 0.00713 0.00777 0.01056 Eigenvalues --- 0.01208 0.01315 0.01582 0.01589 0.01839 Eigenvalues --- 0.02065 0.02280 0.02494 0.02625 0.03163 Eigenvalues --- 0.03361 0.03917 0.04217 0.04594 0.05389 Eigenvalues --- 0.05790 0.06014 0.06419 0.07941 0.09096 Eigenvalues --- 0.10746 0.10997 0.12041 0.21833 0.22756 Eigenvalues --- 0.25089 0.26097 0.26406 0.27105 0.27289 Eigenvalues --- 0.27369 0.27674 0.27924 0.39553 0.62084 Eigenvalues --- 0.63537 0.69388 Eigenvectors required to have negative eigenvalues: R11 R8 D5 D12 D8 1 -0.54737 -0.53272 0.22000 -0.19106 0.18590 A17 R13 D15 D42 D47 1 -0.17285 -0.15973 -0.15343 -0.14259 0.13481 RFO step: Lambda0=2.321557844D-08 Lambda=-3.45325214D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00125408 RMS(Int)= 0.00000115 Iteration 2 RMS(Cart)= 0.00000111 RMS(Int)= 0.00000044 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66670 -0.00005 0.00000 -0.00007 -0.00007 2.66663 R2 2.05919 0.00000 0.00000 0.00000 0.00000 2.05919 R3 2.60723 0.00006 0.00000 0.00004 0.00004 2.60727 R4 2.05915 0.00000 0.00000 0.00002 0.00002 2.05917 R5 2.60738 0.00007 0.00000 0.00000 0.00000 2.60738 R6 2.05138 0.00000 0.00000 -0.00001 -0.00001 2.05137 R7 2.04451 0.00000 0.00000 0.00001 0.00001 2.04452 R8 3.99769 -0.00002 0.00000 -0.00054 -0.00054 3.99715 R9 2.04457 0.00000 0.00000 0.00000 0.00000 2.04457 R10 2.05147 0.00000 0.00000 -0.00002 -0.00002 2.05144 R11 3.99421 -0.00001 0.00000 0.00070 0.00070 3.99491 R12 4.40895 -0.00001 0.00000 -0.00090 -0.00090 4.40805 R13 4.40731 0.00001 0.00000 0.00032 0.00032 4.40763 R14 4.30037 0.00001 0.00000 -0.00077 -0.00077 4.29960 R15 2.61108 0.00007 0.00000 0.00002 0.00002 2.61110 R16 2.04726 0.00000 0.00000 -0.00004 -0.00004 2.04723 R17 2.04625 0.00000 0.00000 -0.00002 -0.00002 2.04623 R18 2.04615 0.00000 0.00000 0.00001 0.00001 2.04616 R19 2.04715 0.00000 0.00000 0.00002 0.00002 2.04717 A1 2.06542 -0.00001 0.00000 0.00002 0.00002 2.06544 A2 2.10686 0.00001 0.00000 0.00001 0.00001 2.10686 A3 2.09688 0.00000 0.00000 -0.00002 -0.00002 2.09686 A4 2.06551 -0.00001 0.00000 -0.00008 -0.00008 2.06544 A5 2.10667 0.00001 0.00000 0.00019 0.00019 2.10685 A6 2.09691 0.00000 0.00000 -0.00008 -0.00008 2.09684 A7 2.12524 0.00000 0.00000 0.00002 0.00002 2.12527 A8 2.11121 0.00000 0.00000 -0.00005 -0.00005 2.11116 A9 1.74416 -0.00001 0.00000 -0.00015 -0.00015 1.74402 A10 1.97867 0.00000 0.00000 -0.00003 -0.00003 1.97864 A11 1.78108 0.00001 0.00000 0.00051 0.00051 1.78159 A12 2.11110 0.00000 0.00000 -0.00004 -0.00004 2.11105 A13 2.12509 0.00000 0.00000 0.00010 0.00010 2.12519 A14 1.74425 -0.00001 0.00000 0.00008 0.00008 1.74432 A15 1.97853 -0.00001 0.00000 0.00001 0.00001 1.97855 A16 1.78130 0.00000 0.00000 -0.00012 -0.00012 1.78118 A17 1.41859 -0.00001 0.00000 0.00107 0.00107 1.41966 A18 1.91781 0.00000 0.00000 0.00015 0.00015 1.91796 A19 1.57335 0.00000 0.00000 -0.00090 -0.00090 1.57245 A20 1.56380 0.00000 0.00000 0.00043 0.00043 1.56423 A21 1.71989 0.00000 0.00000 0.00120 0.00120 1.72108 A22 2.04464 0.00000 0.00000 -0.00121 -0.00121 2.04343 A23 2.10549 0.00000 0.00000 0.00018 0.00018 2.10567 A24 2.11015 0.00000 0.00000 -0.00012 -0.00012 2.11003 A25 1.99308 0.00000 0.00000 0.00007 0.00007 1.99315 A26 1.91796 0.00000 0.00000 -0.00006 -0.00006 1.91791 A27 1.56397 0.00000 0.00000 -0.00013 -0.00013 1.56384 A28 1.57128 0.00000 0.00000 0.00057 0.00057 1.57185 A29 1.72231 0.00000 0.00000 -0.00102 -0.00102 1.72129 A30 1.28137 0.00000 0.00000 0.00067 0.00067 1.28204 A31 2.04180 0.00000 0.00000 0.00090 0.00090 2.04270 A32 2.11018 0.00000 0.00000 0.00002 0.00002 2.11020 A33 2.10591 0.00000 0.00000 -0.00011 -0.00011 2.10579 A34 1.99334 0.00000 0.00000 -0.00006 -0.00006 1.99328 D1 0.00055 0.00000 0.00000 -0.00091 -0.00091 -0.00036 D2 -2.96169 -0.00001 0.00000 -0.00115 -0.00115 -2.96283 D3 2.96323 0.00000 0.00000 -0.00086 -0.00086 2.96236 D4 0.00098 -0.00001 0.00000 -0.00110 -0.00110 -0.00011 D5 0.58435 0.00000 0.00000 -0.00019 -0.00019 0.58416 D6 -2.97097 -0.00001 0.00000 -0.00035 -0.00035 -2.97132 D7 -1.04025 0.00000 0.00000 0.00016 0.00016 -1.04009 D8 -2.73938 0.00000 0.00000 -0.00014 -0.00014 -2.73952 D9 -0.01151 -0.00001 0.00000 -0.00030 -0.00030 -0.01181 D10 1.91921 0.00000 0.00000 0.00021 0.00021 1.91942 D11 2.97193 0.00000 0.00000 -0.00010 -0.00011 2.97183 D12 -0.58460 0.00000 0.00000 0.00012 0.00012 -0.58448 D13 1.04093 0.00001 0.00000 0.00000 0.00000 1.04093 D14 0.01291 -0.00001 0.00000 -0.00035 -0.00035 0.01256 D15 2.73957 0.00000 0.00000 -0.00012 -0.00012 2.73944 D16 -1.91810 0.00000 0.00000 -0.00024 -0.00024 -1.91834 D17 0.90619 0.00000 0.00000 0.00220 0.00220 0.90838 D18 3.05186 0.00000 0.00000 0.00215 0.00215 3.05401 D19 -1.23797 0.00000 0.00000 0.00208 0.00208 -1.23589 D20 3.08527 0.00000 0.00000 0.00227 0.00227 3.08755 D21 -1.05224 0.00000 0.00000 0.00223 0.00223 -1.05001 D22 0.94111 0.00000 0.00000 0.00216 0.00216 0.94327 D23 2.14350 -0.00001 0.00000 -0.00075 -0.00075 2.14274 D24 -1.38420 -0.00001 0.00000 -0.00056 -0.00056 -1.38476 D25 -0.91142 0.00001 0.00000 0.00243 0.00243 -0.90899 D26 1.23315 0.00001 0.00000 0.00227 0.00227 1.23541 D27 -3.05696 0.00000 0.00000 0.00234 0.00234 -3.05462 D28 -3.09050 0.00001 0.00000 0.00249 0.00249 -3.08801 D29 -0.94593 0.00001 0.00000 0.00233 0.00233 -0.94360 D30 1.04715 0.00000 0.00000 0.00240 0.00240 1.04955 D31 2.15046 0.00001 0.00000 0.00251 0.00251 2.15298 D32 0.00305 0.00000 0.00000 -0.00275 -0.00275 0.00030 D33 -0.45421 -0.00001 0.00000 -0.00237 -0.00237 -0.45658 D34 -1.77740 -0.00001 0.00000 -0.00256 -0.00256 -1.77997 D35 1.79062 -0.00001 0.00000 -0.00213 -0.00213 1.78849 D36 0.45940 0.00000 0.00000 -0.00225 -0.00225 0.45715 D37 0.00214 0.00000 0.00000 -0.00187 -0.00187 0.00027 D38 -1.32105 -0.00001 0.00000 -0.00206 -0.00206 -1.32311 D39 2.24697 0.00000 0.00000 -0.00162 -0.00162 2.24534 D40 -1.78684 0.00000 0.00000 -0.00180 -0.00180 -1.78864 D41 -2.24410 0.00000 0.00000 -0.00142 -0.00142 -2.24551 D42 2.71590 0.00000 0.00000 -0.00161 -0.00161 2.71429 D43 0.00074 0.00000 0.00000 -0.00118 -0.00118 -0.00044 D44 1.78317 0.00000 0.00000 -0.00217 -0.00217 1.78100 D45 1.32591 0.00000 0.00000 -0.00178 -0.00178 1.32412 D46 0.00272 -0.00001 0.00000 -0.00198 -0.00198 0.00074 D47 -2.71244 0.00000 0.00000 -0.00154 -0.00154 -2.71398 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.004398 0.001800 NO RMS Displacement 0.001254 0.001200 NO Predicted change in Energy=-1.610535D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.157186 -0.865441 -0.304229 2 6 0 -1.340127 0.533748 -0.312343 3 1 0 -1.657128 -1.456956 -1.070754 4 1 0 -1.973920 0.968093 -1.085018 5 6 0 -0.207747 -1.447289 0.510397 6 6 0 -0.573460 1.349393 0.494315 7 1 0 0.039034 -1.036263 1.484331 8 1 0 0.045950 -2.494200 0.409639 9 1 0 -0.597703 2.425159 0.381485 10 1 0 -0.231135 1.026769 1.472685 11 6 0 1.354047 0.872708 -0.231317 12 6 0 1.533830 -0.497257 -0.223379 13 1 0 1.137697 1.395925 -1.154937 14 1 0 1.790470 1.495232 0.539719 15 1 0 2.114322 -0.977492 0.554323 16 1 0 1.460809 -1.069217 -1.140496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411121 0.000000 3 H 1.089676 2.153736 0.000000 4 H 2.153725 1.089668 2.445695 0.000000 5 C 1.379709 2.425632 2.144956 3.390986 0.000000 6 C 2.425675 1.379766 3.391073 2.144988 2.820538 7 H 2.158488 2.755914 3.095547 3.830272 1.085538 8 H 2.147091 3.407483 2.483529 4.278008 1.081913 9 H 3.407532 2.147098 4.278107 2.483475 3.894167 10 H 2.755985 2.158531 3.830330 3.095575 2.654715 11 C 3.054958 2.716622 3.898611 3.437044 2.893394 12 C 2.717290 3.054589 3.438209 3.897946 2.115202 13 H 3.332262 2.755526 3.994629 3.141670 3.559133 14 H 3.869587 3.383947 4.816116 4.133797 3.556988 15 H 3.384145 3.868873 4.134562 4.815233 2.369525 16 H 2.755861 3.331753 3.142728 3.993880 2.377492 6 7 8 9 10 6 C 0.000000 7 H 2.654550 0.000000 8 H 3.894104 1.811240 0.000000 9 H 1.081938 3.688245 4.961368 0.000000 10 H 1.085578 2.080680 3.688369 1.811238 0.000000 11 C 2.114013 2.883900 3.668516 2.568065 2.332415 12 C 2.892382 2.332641 2.569490 3.667399 2.883468 13 H 2.377027 3.753444 4.332769 2.536046 2.985695 14 H 2.368859 3.219983 4.356127 2.567717 2.275252 15 H 3.555582 2.274904 2.568949 4.354651 3.218947 16 H 3.558164 2.985339 2.536794 4.331808 3.752938 11 12 13 14 15 11 C 0.000000 12 C 1.381735 0.000000 13 H 1.083346 2.146826 0.000000 14 H 1.082819 2.148999 1.818745 0.000000 15 H 2.149067 1.082782 3.083582 2.493884 0.000000 16 H 2.146876 1.083316 2.486269 3.083536 1.818765 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 1.262918 0.701219 -0.285002 2 6 0 1.257662 -0.709892 -0.284936 3 1 0 1.851313 1.216288 -1.043876 4 1 0 1.841932 -1.229389 -1.043966 5 6 0 0.384787 1.409232 0.509479 6 6 0 0.374332 -1.411287 0.509750 7 1 0 0.067515 1.040501 1.479926 8 1 0 0.274931 2.480013 0.400401 9 1 0 0.256900 -2.481323 0.401019 10 1 0 0.060189 -1.040167 1.480350 11 6 0 -1.458679 -0.686123 -0.253967 12 6 0 -1.454190 0.695604 -0.254051 13 1 0 -1.297132 -1.238923 -1.171546 14 1 0 -1.988353 -1.240365 0.510727 15 1 0 -1.979614 1.253503 0.510864 16 1 0 -1.288668 1.247331 -1.171534 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3993522 3.8662814 2.4556038 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 144.0477489412 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\vh14\Desktop\TS-COMPUTATIONAL\exercise 1\opt-ts-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000038 0.000013 -0.000027 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860215678 A.U. after 11 cycles NFock= 10 Conv=0.65D-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 -0.000026626 0.000042060 -0.000031097 2 6 -0.000020100 -0.000047555 -0.000026242 3 1 0.000003928 0.000002530 -0.000004704 4 1 -0.000006356 -0.000001049 0.000004157 5 6 0.000044065 -0.000002985 0.000025470 6 6 0.000031674 0.000027485 0.000025212 7 1 -0.000005330 -0.000002507 0.000011642 8 1 0.000004013 0.000001427 -0.000000493 9 1 -0.000003532 0.000002253 0.000001457 10 1 -0.000012503 -0.000002325 0.000003940 11 6 0.000004153 0.000043300 -0.000004829 12 6 -0.000014733 -0.000062371 -0.000000678 13 1 -0.000001605 0.000000527 -0.000003972 14 1 0.000000153 0.000001422 0.000002153 15 1 0.000004439 0.000000056 -0.000001032 16 1 -0.000001640 -0.000002267 -0.000000982 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062371 RMS 0.000019557 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048260 RMS 0.000009087 Search for a saddle point. Step number 9 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 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06744 0.00145 0.00669 0.00785 0.01090 Eigenvalues --- 0.01244 0.01358 0.01547 0.01631 0.01842 Eigenvalues --- 0.02067 0.02269 0.02490 0.02611 0.03182 Eigenvalues --- 0.03360 0.03933 0.04205 0.04510 0.05388 Eigenvalues --- 0.05797 0.05992 0.06428 0.07943 0.09062 Eigenvalues --- 0.10741 0.10997 0.12038 0.21833 0.22755 Eigenvalues --- 0.25089 0.26097 0.26404 0.27105 0.27288 Eigenvalues --- 0.27365 0.27674 0.27921 0.39357 0.62081 Eigenvalues --- 0.63526 0.69054 Eigenvectors required to have negative eigenvalues: R11 R8 D5 D12 D8 1 -0.55414 -0.52931 0.21573 -0.18941 0.18475 A17 R13 D15 D42 R1 1 -0.17330 -0.15964 -0.15721 -0.14351 -0.12874 RFO step: Lambda0=1.407430168D-08 Lambda=-7.45532626D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00032515 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66663 -0.00002 0.00000 -0.00002 -0.00002 2.66661 R2 2.05919 0.00000 0.00000 -0.00001 -0.00001 2.05918 R3 2.60727 0.00005 0.00000 0.00006 0.00006 2.60733 R4 2.05917 0.00000 0.00000 0.00000 0.00000 2.05917 R5 2.60738 0.00004 0.00000 0.00001 0.00001 2.60739 R6 2.05137 0.00000 0.00000 0.00003 0.00003 2.05140 R7 2.04452 0.00000 0.00000 0.00000 0.00000 2.04452 R8 3.99715 -0.00003 0.00000 -0.00041 -0.00041 3.99674 R9 2.04457 0.00000 0.00000 -0.00001 -0.00001 2.04455 R10 2.05144 0.00000 0.00000 -0.00003 -0.00003 2.05142 R11 3.99491 0.00000 0.00000 0.00081 0.00081 3.99571 R12 4.40805 0.00001 0.00000 0.00082 0.00082 4.40887 R13 4.40763 0.00000 0.00000 0.00040 0.00040 4.40803 R14 4.29960 0.00001 0.00000 -0.00002 -0.00002 4.29958 R15 2.61110 0.00005 0.00000 0.00003 0.00003 2.61113 R16 2.04723 0.00000 0.00000 -0.00001 -0.00001 2.04722 R17 2.04623 0.00000 0.00000 -0.00001 -0.00001 2.04622 R18 2.04616 0.00000 0.00000 0.00001 0.00001 2.04617 R19 2.04717 0.00000 0.00000 0.00001 0.00001 2.04718 A1 2.06544 0.00000 0.00000 0.00000 0.00000 2.06545 A2 2.10686 0.00000 0.00000 -0.00002 -0.00002 2.10685 A3 2.09686 0.00000 0.00000 0.00000 0.00000 2.09685 A4 2.06544 0.00000 0.00000 0.00003 0.00003 2.06547 A5 2.10685 0.00000 0.00000 -0.00004 -0.00004 2.10682 A6 2.09684 0.00000 0.00000 0.00001 0.00001 2.09685 A7 2.12527 0.00000 0.00000 -0.00001 -0.00001 2.12525 A8 2.11116 0.00000 0.00000 0.00001 0.00001 2.11117 A9 1.74402 0.00000 0.00000 -0.00013 -0.00013 1.74389 A10 1.97864 0.00000 0.00000 -0.00003 -0.00003 1.97862 A11 1.78159 -0.00001 0.00000 -0.00039 -0.00039 1.78120 A12 2.11105 0.00000 0.00000 0.00000 0.00000 2.11106 A13 2.12519 0.00000 0.00000 -0.00002 -0.00002 2.12517 A14 1.74432 -0.00001 0.00000 -0.00013 -0.00013 1.74420 A15 1.97855 0.00000 0.00000 0.00005 0.00005 1.97860 A16 1.78118 0.00000 0.00000 0.00021 0.00021 1.78140 A17 1.41966 0.00000 0.00000 0.00030 0.00030 1.41996 A18 1.91796 0.00000 0.00000 0.00006 0.00006 1.91802 A19 1.57245 0.00000 0.00000 -0.00027 -0.00027 1.57217 A20 1.56423 0.00000 0.00000 -0.00008 -0.00008 1.56415 A21 1.72108 0.00000 0.00000 0.00023 0.00023 1.72132 A22 2.04343 0.00000 0.00000 -0.00036 -0.00036 2.04307 A23 2.10567 0.00000 0.00000 0.00003 0.00003 2.10570 A24 2.11003 0.00000 0.00000 0.00002 0.00002 2.11005 A25 1.99315 0.00000 0.00000 0.00007 0.00007 1.99322 A26 1.91791 0.00000 0.00000 -0.00013 -0.00013 1.91777 A27 1.56384 0.00000 0.00000 0.00006 0.00006 1.56390 A28 1.57185 0.00000 0.00000 0.00022 0.00022 1.57206 A29 1.72129 0.00000 0.00000 -0.00032 -0.00032 1.72097 A30 1.28204 0.00000 0.00000 0.00031 0.00031 1.28235 A31 2.04270 0.00000 0.00000 0.00020 0.00020 2.04291 A32 2.11020 0.00000 0.00000 -0.00002 -0.00002 2.11017 A33 2.10579 0.00000 0.00000 -0.00001 -0.00001 2.10579 A34 1.99328 0.00000 0.00000 -0.00002 -0.00002 1.99326 D1 -0.00036 0.00000 0.00000 0.00044 0.00044 0.00008 D2 -2.96283 0.00000 0.00000 0.00038 0.00038 -2.96245 D3 2.96236 0.00001 0.00000 0.00034 0.00034 2.96270 D4 -0.00011 0.00001 0.00000 0.00028 0.00028 0.00017 D5 0.58416 0.00000 0.00000 0.00004 0.00004 0.58420 D6 -2.97132 0.00000 0.00000 -0.00006 -0.00006 -2.97138 D7 -1.04009 -0.00001 0.00000 -0.00063 -0.00063 -1.04072 D8 -2.73952 0.00000 0.00000 -0.00006 -0.00006 -2.73958 D9 -0.01181 0.00000 0.00000 -0.00016 -0.00016 -0.01197 D10 1.91942 -0.00001 0.00000 -0.00073 -0.00073 1.91869 D11 2.97183 0.00000 0.00000 -0.00013 -0.00013 2.97169 D12 -0.58448 0.00000 0.00000 -0.00003 -0.00003 -0.58451 D13 1.04093 0.00000 0.00000 -0.00031 -0.00031 1.04062 D14 0.01256 0.00000 0.00000 -0.00019 -0.00019 0.01237 D15 2.73944 0.00000 0.00000 -0.00009 -0.00009 2.73935 D16 -1.91834 0.00000 0.00000 -0.00037 -0.00037 -1.91870 D17 0.90838 0.00000 0.00000 0.00067 0.00067 0.90905 D18 3.05401 0.00000 0.00000 0.00064 0.00064 3.05465 D19 -1.23589 0.00000 0.00000 0.00061 0.00061 -1.23528 D20 3.08755 0.00000 0.00000 0.00049 0.00049 3.08803 D21 -1.05001 0.00000 0.00000 0.00045 0.00045 -1.04955 D22 0.94327 0.00000 0.00000 0.00043 0.00043 0.94371 D23 2.14274 0.00000 0.00000 -0.00038 -0.00038 2.14236 D24 -1.38476 0.00000 0.00000 -0.00030 -0.00030 -1.38506 D25 -0.90899 0.00000 0.00000 0.00042 0.00042 -0.90857 D26 1.23541 0.00000 0.00000 0.00035 0.00035 1.23577 D27 -3.05462 0.00000 0.00000 0.00042 0.00042 -3.05420 D28 -3.08801 0.00000 0.00000 0.00039 0.00039 -3.08762 D29 -0.94360 0.00000 0.00000 0.00032 0.00032 -0.94328 D30 1.04955 0.00000 0.00000 0.00039 0.00039 1.04994 D31 2.15298 0.00000 0.00000 0.00033 0.00033 2.15331 D32 0.00030 0.00000 0.00000 -0.00057 -0.00057 -0.00027 D33 -0.45658 0.00000 0.00000 -0.00037 -0.00037 -0.45695 D34 -1.77997 0.00000 0.00000 -0.00054 -0.00054 -1.78051 D35 1.78849 0.00000 0.00000 -0.00039 -0.00039 1.78811 D36 0.45715 0.00000 0.00000 -0.00054 -0.00054 0.45661 D37 0.00027 0.00000 0.00000 -0.00034 -0.00034 -0.00007 D38 -1.32311 0.00000 0.00000 -0.00051 -0.00051 -1.32363 D39 2.24534 0.00000 0.00000 -0.00036 -0.00036 2.24498 D40 -1.78864 0.00000 0.00000 -0.00028 -0.00028 -1.78892 D41 -2.24551 0.00000 0.00000 -0.00008 -0.00008 -2.24560 D42 2.71429 0.00000 0.00000 -0.00026 -0.00026 2.71403 D43 -0.00044 0.00000 0.00000 -0.00010 -0.00010 -0.00054 D44 1.78100 0.00000 0.00000 -0.00062 -0.00062 1.78038 D45 1.32412 0.00000 0.00000 -0.00043 -0.00043 1.32370 D46 0.00074 0.00000 0.00000 -0.00060 -0.00060 0.00014 D47 -2.71398 0.00000 0.00000 -0.00044 -0.00044 -2.71443 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001137 0.001800 YES RMS Displacement 0.000325 0.001200 YES Predicted change in Energy=-3.023953D-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(1,5) 1.3797 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0897 -DE/DX = 0.0 ! ! R5 R(2,6) 1.3798 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0855 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0819 -DE/DX = 0.0 ! ! R8 R(5,12) 2.1152 -DE/DX = 0.0 ! ! R9 R(6,9) 1.0819 -DE/DX = 0.0 ! ! R10 R(6,10) 1.0856 -DE/DX = 0.0 ! ! R11 R(6,11) 2.114 -DE/DX = 0.0 ! ! R12 R(7,12) 2.3326 -DE/DX = 0.0 ! ! R13 R(10,11) 2.3324 -DE/DX = 0.0 ! ! R14 R(10,14) 2.2753 -DE/DX = 0.0 ! ! R15 R(11,12) 1.3817 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0833 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0828 -DE/DX = 0.0 ! ! R18 R(12,15) 1.0828 -DE/DX = 0.0 ! ! R19 R(12,16) 1.0833 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.3412 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.7145 -DE/DX = 0.0 ! ! A3 A(3,1,5) 120.1412 -DE/DX = 0.0 ! ! A4 A(1,2,4) 118.3408 -DE/DX = 0.0 ! ! A5 A(1,2,6) 120.7139 -DE/DX = 0.0 ! ! A6 A(4,2,6) 120.14 -DE/DX = 0.0 ! ! A7 A(1,5,7) 121.7688 -DE/DX = 0.0 ! ! A8 A(1,5,8) 120.9608 -DE/DX = 0.0 ! ! A9 A(1,5,12) 99.9248 -DE/DX = 0.0 ! ! A10 A(7,5,8) 113.368 -DE/DX = 0.0 ! ! A11 A(8,5,12) 102.0776 -DE/DX = 0.0 ! ! A12 A(2,6,9) 120.9544 -DE/DX = 0.0 ! ! A13 A(2,6,10) 121.7647 -DE/DX = 0.0 ! ! A14 A(2,6,11) 99.9423 -DE/DX = 0.0 ! ! A15 A(9,6,10) 113.3625 -DE/DX = 0.0 ! ! A16 A(9,6,11) 102.0542 -DE/DX = 0.0 ! ! A17 A(6,10,14) 81.3406 -DE/DX = 0.0 ! ! A18 A(6,11,12) 109.8909 -DE/DX = 0.0 ! ! A19 A(6,11,13) 90.0946 -DE/DX = 0.0 ! ! A20 A(6,11,14) 89.6238 -DE/DX = 0.0 ! ! A21 A(10,11,12) 98.6108 -DE/DX = 0.0 ! ! A22 A(10,11,13) 117.0799 -DE/DX = 0.0 ! ! A23 A(12,11,13) 120.646 -DE/DX = 0.0 ! ! A24 A(12,11,14) 120.896 -DE/DX = 0.0 ! ! A25 A(13,11,14) 114.199 -DE/DX = 0.0 ! ! A26 A(5,12,11) 109.8879 -DE/DX = 0.0 ! ! A27 A(5,12,15) 89.6016 -DE/DX = 0.0 ! ! A28 A(5,12,16) 90.0602 -DE/DX = 0.0 ! ! A29 A(7,12,11) 98.6228 -DE/DX = 0.0 ! ! A30 A(7,12,15) 73.4557 -DE/DX = 0.0 ! ! A31 A(7,12,16) 117.0382 -DE/DX = 0.0 ! ! A32 A(11,12,15) 120.9055 -DE/DX = 0.0 ! ! A33 A(11,12,16) 120.6532 -DE/DX = 0.0 ! ! A34 A(15,12,16) 114.2064 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) -0.0204 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -169.7579 -DE/DX = 0.0 ! ! D3 D(5,1,2,4) 169.7309 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) -0.0066 -DE/DX = 0.0 ! ! D5 D(2,1,5,7) 33.4698 -DE/DX = 0.0 ! ! D6 D(2,1,5,8) -170.2441 -DE/DX = 0.0 ! ! D7 D(2,1,5,12) -59.5927 -DE/DX = 0.0 ! ! D8 D(3,1,5,7) -156.9628 -DE/DX = 0.0 ! ! D9 D(3,1,5,8) -0.6767 -DE/DX = 0.0 ! ! D10 D(3,1,5,12) 109.9747 -DE/DX = 0.0 ! ! D11 D(1,2,6,9) 170.273 -DE/DX = 0.0 ! ! D12 D(1,2,6,10) -33.4881 -DE/DX = 0.0 ! ! D13 D(1,2,6,11) 59.6409 -DE/DX = 0.0 ! ! D14 D(4,2,6,9) 0.7196 -DE/DX = 0.0 ! ! D15 D(4,2,6,10) 156.9584 -DE/DX = 0.0 ! ! D16 D(4,2,6,11) -109.9126 -DE/DX = 0.0 ! ! D17 D(1,5,12,11) 52.0465 -DE/DX = 0.0 ! ! D18 D(1,5,12,15) 174.9821 -DE/DX = 0.0 ! ! D19 D(1,5,12,16) -70.8113 -DE/DX = 0.0 ! ! D20 D(8,5,12,11) 176.9033 -DE/DX = 0.0 ! ! D21 D(8,5,12,15) -60.161 -DE/DX = 0.0 ! ! D22 D(8,5,12,16) 54.0456 -DE/DX = 0.0 ! ! D23 D(2,6,10,14) 122.7701 -DE/DX = 0.0 ! ! D24 D(9,6,10,14) -79.3407 -DE/DX = 0.0 ! ! D25 D(2,6,11,12) -52.0815 -DE/DX = 0.0 ! ! D26 D(2,6,11,13) 70.7841 -DE/DX = 0.0 ! ! D27 D(2,6,11,14) -175.017 -DE/DX = 0.0 ! ! D28 D(9,6,11,12) -176.9297 -DE/DX = 0.0 ! ! D29 D(9,6,11,13) -54.0642 -DE/DX = 0.0 ! ! D30 D(9,6,11,14) 60.1348 -DE/DX = 0.0 ! ! D31 D(6,10,11,14) 123.3565 -DE/DX = 0.0 ! ! D32 D(6,11,12,5) 0.0169 -DE/DX = 0.0 ! ! D33 D(6,11,12,7) -26.1602 -DE/DX = 0.0 ! ! D34 D(6,11,12,15) -101.9845 -DE/DX = 0.0 ! ! D35 D(6,11,12,16) 102.4732 -DE/DX = 0.0 ! ! D36 D(10,11,12,5) 26.1925 -DE/DX = 0.0 ! ! D37 D(10,11,12,7) 0.0154 -DE/DX = 0.0 ! ! D38 D(10,11,12,15) -75.8089 -DE/DX = 0.0 ! ! D39 D(10,11,12,16) 128.6488 -DE/DX = 0.0 ! ! D40 D(13,11,12,5) -102.4814 -DE/DX = 0.0 ! ! D41 D(13,11,12,7) -128.6585 -DE/DX = 0.0 ! ! D42 D(13,11,12,15) 155.5172 -DE/DX = 0.0 ! ! D43 D(13,11,12,16) -0.0252 -DE/DX = 0.0 ! ! D44 D(14,11,12,5) 102.0439 -DE/DX = 0.0 ! ! D45 D(14,11,12,7) 75.8668 -DE/DX = 0.0 ! ! D46 D(14,11,12,15) 0.0424 -DE/DX = 0.0 ! ! D47 D(14,11,12,16) -155.4999 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.157186 -0.865441 -0.304229 2 6 0 -1.340127 0.533748 -0.312343 3 1 0 -1.657128 -1.456956 -1.070754 4 1 0 -1.973920 0.968093 -1.085018 5 6 0 -0.207747 -1.447289 0.510397 6 6 0 -0.573460 1.349393 0.494315 7 1 0 0.039034 -1.036263 1.484331 8 1 0 0.045950 -2.494200 0.409639 9 1 0 -0.597703 2.425159 0.381485 10 1 0 -0.231135 1.026769 1.472685 11 6 0 1.354047 0.872708 -0.231317 12 6 0 1.533830 -0.497257 -0.223379 13 1 0 1.137697 1.395925 -1.154937 14 1 0 1.790470 1.495232 0.539719 15 1 0 2.114322 -0.977492 0.554323 16 1 0 1.460809 -1.069217 -1.140496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411121 0.000000 3 H 1.089676 2.153736 0.000000 4 H 2.153725 1.089668 2.445695 0.000000 5 C 1.379709 2.425632 2.144956 3.390986 0.000000 6 C 2.425675 1.379766 3.391073 2.144988 2.820538 7 H 2.158488 2.755914 3.095547 3.830272 1.085538 8 H 2.147091 3.407483 2.483529 4.278008 1.081913 9 H 3.407532 2.147098 4.278107 2.483475 3.894167 10 H 2.755985 2.158531 3.830330 3.095575 2.654715 11 C 3.054958 2.716622 3.898611 3.437044 2.893394 12 C 2.717290 3.054589 3.438209 3.897946 2.115202 13 H 3.332262 2.755526 3.994629 3.141670 3.559133 14 H 3.869587 3.383947 4.816116 4.133797 3.556988 15 H 3.384145 3.868873 4.134562 4.815233 2.369525 16 H 2.755861 3.331753 3.142728 3.993880 2.377492 6 7 8 9 10 6 C 0.000000 7 H 2.654550 0.000000 8 H 3.894104 1.811240 0.000000 9 H 1.081938 3.688245 4.961368 0.000000 10 H 1.085578 2.080680 3.688369 1.811238 0.000000 11 C 2.114013 2.883900 3.668516 2.568065 2.332415 12 C 2.892382 2.332641 2.569490 3.667399 2.883468 13 H 2.377027 3.753444 4.332769 2.536046 2.985695 14 H 2.368859 3.219983 4.356127 2.567717 2.275252 15 H 3.555582 2.274904 2.568949 4.354651 3.218947 16 H 3.558164 2.985339 2.536794 4.331808 3.752938 11 12 13 14 15 11 C 0.000000 12 C 1.381735 0.000000 13 H 1.083346 2.146826 0.000000 14 H 1.082819 2.148999 1.818745 0.000000 15 H 2.149067 1.082782 3.083582 2.493884 0.000000 16 H 2.146876 1.083316 2.486269 3.083536 1.818765 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 1.262918 0.701219 -0.285002 2 6 0 1.257662 -0.709892 -0.284936 3 1 0 1.851313 1.216288 -1.043876 4 1 0 1.841932 -1.229389 -1.043966 5 6 0 0.384787 1.409232 0.509479 6 6 0 0.374332 -1.411287 0.509750 7 1 0 0.067515 1.040501 1.479926 8 1 0 0.274931 2.480013 0.400401 9 1 0 0.256900 -2.481323 0.401019 10 1 0 0.060189 -1.040167 1.480350 11 6 0 -1.458679 -0.686123 -0.253967 12 6 0 -1.454190 0.695604 -0.254051 13 1 0 -1.297132 -1.238923 -1.171546 14 1 0 -1.988353 -1.240365 0.510727 15 1 0 -1.979614 1.253503 0.510864 16 1 0 -1.288668 1.247331 -1.171534 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3993522 3.8662814 2.4556038 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.05767 -0.95268 -0.92623 -0.80596 -0.75185 Alpha occ. eigenvalues -- -0.65648 -0.61926 -0.58826 -0.53047 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46230 -0.46105 -0.44021 -0.42924 Alpha occ. eigenvalues -- -0.32756 -0.32532 Alpha virt. eigenvalues -- 0.01733 0.03066 0.09827 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21009 0.21629 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23496 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 4.153791 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.154017 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.862506 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.862490 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.268571 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.268323 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.850780 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.865329 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865351 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850799 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280293 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.280361 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.856147 0.000000 0.000000 0.000000 14 H 0.000000 0.862549 0.000000 0.000000 15 H 0.000000 0.000000 0.862556 0.000000 16 H 0.000000 0.000000 0.000000 0.856136 Mulliken charges: 1 1 C -0.153791 2 C -0.154017 3 H 0.137494 4 H 0.137510 5 C -0.268571 6 C -0.268323 7 H 0.149220 8 H 0.134671 9 H 0.134649 10 H 0.149201 11 C -0.280293 12 C -0.280361 13 H 0.143853 14 H 0.137451 15 H 0.137444 16 H 0.143864 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016297 2 C -0.016507 5 C 0.015320 6 C 0.015527 11 C 0.001011 12 C 0.000947 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5320 Y= 0.0010 Z= 0.1477 Tot= 0.5521 N-N= 1.440477489412D+02 E-N=-2.461453059026D+02 KE=-2.102714327461D+01 1|1| IMPERIAL COLLEGE-CHWS-267|FTS|RPM6|ZDO|C6H10|VH14|13-Mar-2017|0|| # opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultrafine|| Title Card Required||0,1|C,-1.1571861321,-0.8654411607,-0.3042288023|C ,-1.3401270641,0.5337476024,-0.3123433509|H,-1.6571282827,-1.456956055 7,-1.0707540254|H,-1.9739201068,0.9680927255,-1.0850182678|C,-0.207747 268,-1.4472894318,0.5103967337|C,-0.5734597603,1.3493929695,0.49431508 06|H,0.039034444,-1.0362633102,1.4843314378|H,0.0459504829,-2.49420011 55,0.4096393734|H,-0.5977034228,2.4251589479,0.3814852183|H,-0.2311352 723,1.0267691138,1.4726845184|C,1.3540469285,0.8727081601,-0.231317049 4|C,1.5338301119,-0.4972572511,-0.2233789301|H,1.1376967703,1.39592502 46,-1.1549374509|H,1.7904698425,1.4952322412,0.5397187735|H,2.11432240 96,-0.9774917816,0.5543230693|H,1.4608093194,-1.0692166783,-1.14049632 81||Version=EM64W-G09RevD.01|State=1-A|HF=0.1128602|RMSD=6.454e-009|RM SF=1.956e-005|Dipole=0.2063547,0.027739,0.0619409|PG=C01 [X(C6H10)]||@ ... I FELL INTO A REVERIE ... THE ATOMS WERE GAMBOLING BEFORE MY EYES ... I SAW HOW TWO SMALL ONES UNITED TO FORM A PAIR; HOW THE LARGER ONES SEIZED TWO OF THE SMALLER ONES; HOW STILL LARGER ONES KEPT HOLD OF THREE OR FOUR SMALLER ONES ... I SAW HOW THE LARGER ONES FORMED A CHAIN ... THIS WAS THE ORIGIN OF THE STRUCTURE THEORY. -- C.F.KEKULE VON STRADONITZ Job cpu time: 0 days 0 hours 0 minutes 27.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 13 17:07:22 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vh14\Desktop\TS-COMPUTATIONAL\exercise 1\opt-ts-pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.1571861321,-0.8654411607,-0.3042288023 C,0,-1.3401270641,0.5337476024,-0.3123433509 H,0,-1.6571282827,-1.4569560557,-1.0707540254 H,0,-1.9739201068,0.9680927255,-1.0850182678 C,0,-0.207747268,-1.4472894318,0.5103967337 C,0,-0.5734597603,1.3493929695,0.4943150806 H,0,0.039034444,-1.0362633102,1.4843314378 H,0,0.0459504829,-2.4942001155,0.4096393734 H,0,-0.5977034228,2.4251589479,0.3814852183 H,0,-0.2311352723,1.0267691138,1.4726845184 C,0,1.3540469285,0.8727081601,-0.2313170494 C,0,1.5338301119,-0.4972572511,-0.2233789301 H,0,1.1376967703,1.3959250246,-1.1549374509 H,0,1.7904698425,1.4952322412,0.5397187735 H,0,2.1143224096,-0.9774917816,0.5543230693 H,0,1.4608093194,-1.0692166783,-1.1404963281 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(1,5) 1.3797 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.0897 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.3798 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.0855 calculate D2E/DX2 analytically ! ! R7 R(5,8) 1.0819 calculate D2E/DX2 analytically ! ! R8 R(5,12) 2.1152 calculate D2E/DX2 analytically ! ! R9 R(6,9) 1.0819 calculate D2E/DX2 analytically ! ! R10 R(6,10) 1.0856 calculate D2E/DX2 analytically ! ! R11 R(6,11) 2.114 calculate D2E/DX2 analytically ! ! R12 R(7,12) 2.3326 calculate D2E/DX2 analytically ! ! R13 R(10,11) 2.3324 calculate D2E/DX2 analytically ! ! R14 R(10,14) 2.2753 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.3817 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0833 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.0828 calculate D2E/DX2 analytically ! ! R18 R(12,15) 1.0828 calculate D2E/DX2 analytically ! ! R19 R(12,16) 1.0833 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.3412 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.7145 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 120.1412 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 118.3408 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 120.7139 calculate D2E/DX2 analytically ! ! A6 A(4,2,6) 120.14 calculate D2E/DX2 analytically ! ! A7 A(1,5,7) 121.7688 calculate D2E/DX2 analytically ! ! A8 A(1,5,8) 120.9608 calculate D2E/DX2 analytically ! ! A9 A(1,5,12) 99.9248 calculate D2E/DX2 analytically ! ! A10 A(7,5,8) 113.368 calculate D2E/DX2 analytically ! ! A11 A(8,5,12) 102.0776 calculate D2E/DX2 analytically ! ! A12 A(2,6,9) 120.9544 calculate D2E/DX2 analytically ! ! A13 A(2,6,10) 121.7647 calculate D2E/DX2 analytically ! ! A14 A(2,6,11) 99.9423 calculate D2E/DX2 analytically ! ! A15 A(9,6,10) 113.3625 calculate D2E/DX2 analytically ! ! A16 A(9,6,11) 102.0542 calculate D2E/DX2 analytically ! ! A17 A(6,10,14) 81.3406 calculate D2E/DX2 analytically ! ! A18 A(6,11,12) 109.8909 calculate D2E/DX2 analytically ! ! A19 A(6,11,13) 90.0946 calculate D2E/DX2 analytically ! ! A20 A(6,11,14) 89.6238 calculate D2E/DX2 analytically ! ! A21 A(10,11,12) 98.6108 calculate D2E/DX2 analytically ! ! A22 A(10,11,13) 117.0799 calculate D2E/DX2 analytically ! ! A23 A(12,11,13) 120.646 calculate D2E/DX2 analytically ! ! A24 A(12,11,14) 120.896 calculate D2E/DX2 analytically ! ! A25 A(13,11,14) 114.199 calculate D2E/DX2 analytically ! ! A26 A(5,12,11) 109.8879 calculate D2E/DX2 analytically ! ! A27 A(5,12,15) 89.6016 calculate D2E/DX2 analytically ! ! A28 A(5,12,16) 90.0602 calculate D2E/DX2 analytically ! ! A29 A(7,12,11) 98.6228 calculate D2E/DX2 analytically ! ! A30 A(7,12,15) 73.4557 calculate D2E/DX2 analytically ! ! A31 A(7,12,16) 117.0382 calculate D2E/DX2 analytically ! ! A32 A(11,12,15) 120.9055 calculate D2E/DX2 analytically ! ! A33 A(11,12,16) 120.6532 calculate D2E/DX2 analytically ! ! A34 A(15,12,16) 114.2064 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) -0.0204 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) -169.7579 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,4) 169.7309 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,6) -0.0066 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,7) 33.4698 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,8) -170.2441 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,12) -59.5927 calculate D2E/DX2 analytically ! ! D8 D(3,1,5,7) -156.9628 calculate D2E/DX2 analytically ! ! D9 D(3,1,5,8) -0.6767 calculate D2E/DX2 analytically ! ! D10 D(3,1,5,12) 109.9747 calculate D2E/DX2 analytically ! ! D11 D(1,2,6,9) 170.273 calculate D2E/DX2 analytically ! ! D12 D(1,2,6,10) -33.4881 calculate D2E/DX2 analytically ! ! D13 D(1,2,6,11) 59.6409 calculate D2E/DX2 analytically ! ! D14 D(4,2,6,9) 0.7196 calculate D2E/DX2 analytically ! ! D15 D(4,2,6,10) 156.9584 calculate D2E/DX2 analytically ! ! D16 D(4,2,6,11) -109.9126 calculate D2E/DX2 analytically ! ! D17 D(1,5,12,11) 52.0465 calculate D2E/DX2 analytically ! ! D18 D(1,5,12,15) 174.9821 calculate D2E/DX2 analytically ! ! D19 D(1,5,12,16) -70.8113 calculate D2E/DX2 analytically ! ! D20 D(8,5,12,11) 176.9033 calculate D2E/DX2 analytically ! ! D21 D(8,5,12,15) -60.161 calculate D2E/DX2 analytically ! ! D22 D(8,5,12,16) 54.0456 calculate D2E/DX2 analytically ! ! D23 D(2,6,10,14) 122.7701 calculate D2E/DX2 analytically ! ! D24 D(9,6,10,14) -79.3407 calculate D2E/DX2 analytically ! ! D25 D(2,6,11,12) -52.0815 calculate D2E/DX2 analytically ! ! D26 D(2,6,11,13) 70.7841 calculate D2E/DX2 analytically ! ! D27 D(2,6,11,14) -175.017 calculate D2E/DX2 analytically ! ! D28 D(9,6,11,12) -176.9297 calculate D2E/DX2 analytically ! ! D29 D(9,6,11,13) -54.0642 calculate D2E/DX2 analytically ! ! D30 D(9,6,11,14) 60.1348 calculate D2E/DX2 analytically ! ! D31 D(6,10,11,14) 123.3565 calculate D2E/DX2 analytically ! ! D32 D(6,11,12,5) 0.0169 calculate D2E/DX2 analytically ! ! D33 D(6,11,12,7) -26.1602 calculate D2E/DX2 analytically ! ! D34 D(6,11,12,15) -101.9845 calculate D2E/DX2 analytically ! ! D35 D(6,11,12,16) 102.4732 calculate D2E/DX2 analytically ! ! D36 D(10,11,12,5) 26.1925 calculate D2E/DX2 analytically ! ! D37 D(10,11,12,7) 0.0154 calculate D2E/DX2 analytically ! ! D38 D(10,11,12,15) -75.8089 calculate D2E/DX2 analytically ! ! D39 D(10,11,12,16) 128.6488 calculate D2E/DX2 analytically ! ! D40 D(13,11,12,5) -102.4814 calculate D2E/DX2 analytically ! ! D41 D(13,11,12,7) -128.6585 calculate D2E/DX2 analytically ! ! D42 D(13,11,12,15) 155.5172 calculate D2E/DX2 analytically ! ! D43 D(13,11,12,16) -0.0252 calculate D2E/DX2 analytically ! ! D44 D(14,11,12,5) 102.0439 calculate D2E/DX2 analytically ! ! D45 D(14,11,12,7) 75.8668 calculate D2E/DX2 analytically ! ! D46 D(14,11,12,15) 0.0424 calculate D2E/DX2 analytically ! ! D47 D(14,11,12,16) -155.4999 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 -1.157186 -0.865441 -0.304229 2 6 0 -1.340127 0.533748 -0.312343 3 1 0 -1.657128 -1.456956 -1.070754 4 1 0 -1.973920 0.968093 -1.085018 5 6 0 -0.207747 -1.447289 0.510397 6 6 0 -0.573460 1.349393 0.494315 7 1 0 0.039034 -1.036263 1.484331 8 1 0 0.045950 -2.494200 0.409639 9 1 0 -0.597703 2.425159 0.381485 10 1 0 -0.231135 1.026769 1.472685 11 6 0 1.354047 0.872708 -0.231317 12 6 0 1.533830 -0.497257 -0.223379 13 1 0 1.137697 1.395925 -1.154937 14 1 0 1.790470 1.495232 0.539719 15 1 0 2.114322 -0.977492 0.554323 16 1 0 1.460809 -1.069217 -1.140496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411121 0.000000 3 H 1.089676 2.153736 0.000000 4 H 2.153725 1.089668 2.445695 0.000000 5 C 1.379709 2.425632 2.144956 3.390986 0.000000 6 C 2.425675 1.379766 3.391073 2.144988 2.820538 7 H 2.158488 2.755914 3.095547 3.830272 1.085538 8 H 2.147091 3.407483 2.483529 4.278008 1.081913 9 H 3.407532 2.147098 4.278107 2.483475 3.894167 10 H 2.755985 2.158531 3.830330 3.095575 2.654715 11 C 3.054958 2.716622 3.898611 3.437044 2.893394 12 C 2.717290 3.054589 3.438209 3.897946 2.115202 13 H 3.332262 2.755526 3.994629 3.141670 3.559133 14 H 3.869587 3.383947 4.816116 4.133797 3.556988 15 H 3.384145 3.868873 4.134562 4.815233 2.369525 16 H 2.755861 3.331753 3.142728 3.993880 2.377492 6 7 8 9 10 6 C 0.000000 7 H 2.654550 0.000000 8 H 3.894104 1.811240 0.000000 9 H 1.081938 3.688245 4.961368 0.000000 10 H 1.085578 2.080680 3.688369 1.811238 0.000000 11 C 2.114013 2.883900 3.668516 2.568065 2.332415 12 C 2.892382 2.332641 2.569490 3.667399 2.883468 13 H 2.377027 3.753444 4.332769 2.536046 2.985695 14 H 2.368859 3.219983 4.356127 2.567717 2.275252 15 H 3.555582 2.274904 2.568949 4.354651 3.218947 16 H 3.558164 2.985339 2.536794 4.331808 3.752938 11 12 13 14 15 11 C 0.000000 12 C 1.381735 0.000000 13 H 1.083346 2.146826 0.000000 14 H 1.082819 2.148999 1.818745 0.000000 15 H 2.149067 1.082782 3.083582 2.493884 0.000000 16 H 2.146876 1.083316 2.486269 3.083536 1.818765 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 1.262918 0.701219 -0.285002 2 6 0 1.257662 -0.709892 -0.284936 3 1 0 1.851313 1.216288 -1.043876 4 1 0 1.841932 -1.229389 -1.043966 5 6 0 0.384787 1.409232 0.509479 6 6 0 0.374332 -1.411287 0.509750 7 1 0 0.067515 1.040501 1.479926 8 1 0 0.274931 2.480013 0.400401 9 1 0 0.256900 -2.481323 0.401019 10 1 0 0.060189 -1.040167 1.480350 11 6 0 -1.458679 -0.686123 -0.253967 12 6 0 -1.454190 0.695604 -0.254051 13 1 0 -1.297132 -1.238923 -1.171546 14 1 0 -1.988353 -1.240365 0.510727 15 1 0 -1.979614 1.253503 0.510864 16 1 0 -1.288668 1.247331 -1.171534 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3993522 3.8662814 2.4556038 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 144.0477489412 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\vh14\Desktop\TS-COMPUTATIONAL\exercise 1\opt-ts-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860215678 A.U. after 2 cycles NFock= 1 Conv=0.19D-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=3.26D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.40D-04 Max=8.90D-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=1.11D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.47D-06 Max=1.11D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=3.65D-07 Max=2.84D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 20 RMS=6.98D-08 Max=9.30D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 1 RMS=1.78D-08 Max=1.71D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=2.59D-09 Max=1.30D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 54.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.05767 -0.95268 -0.92623 -0.80596 -0.75185 Alpha occ. eigenvalues -- -0.65648 -0.61926 -0.58826 -0.53047 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46230 -0.46105 -0.44021 -0.42924 Alpha occ. eigenvalues -- -0.32756 -0.32532 Alpha virt. eigenvalues -- 0.01733 0.03066 0.09827 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21009 0.21629 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23496 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 4.153791 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.154017 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.862506 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.862490 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.268572 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.268323 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.850780 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.865329 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865351 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850799 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280293 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.280361 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.856147 0.000000 0.000000 0.000000 14 H 0.000000 0.862549 0.000000 0.000000 15 H 0.000000 0.000000 0.862556 0.000000 16 H 0.000000 0.000000 0.000000 0.856136 Mulliken charges: 1 1 C -0.153791 2 C -0.154017 3 H 0.137494 4 H 0.137510 5 C -0.268572 6 C -0.268323 7 H 0.149220 8 H 0.134671 9 H 0.134649 10 H 0.149201 11 C -0.280293 12 C -0.280361 13 H 0.143853 14 H 0.137451 15 H 0.137444 16 H 0.143864 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016297 2 C -0.016507 5 C 0.015320 6 C 0.015527 11 C 0.001011 12 C 0.000947 APT charges: 1 1 C -0.193978 2 C -0.194732 3 H 0.154243 4 H 0.154312 5 C -0.220017 6 C -0.219483 7 H 0.122253 8 H 0.154909 9 H 0.154928 10 H 0.122213 11 C -0.303758 12 C -0.303758 13 H 0.135705 14 H 0.150704 15 H 0.150674 16 H 0.135711 Sum of APT charges = -0.00008 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.039735 2 C -0.040419 5 C 0.057145 6 C 0.057657 11 C -0.017350 12 C -0.017374 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5320 Y= 0.0010 Z= 0.1477 Tot= 0.5521 N-N= 1.440477489412D+02 E-N=-2.461453058991D+02 KE=-2.102714327570D+01 Exact polarizability: 62.769 0.018 67.153 -6.711 0.028 33.553 Approx polarizability: 52.488 0.022 60.148 -7.639 0.030 24.966 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 --- -948.9847 -3.3943 -2.5507 -0.7130 -0.0060 0.5716 Low frequencies --- 1.7372 144.9212 200.5239 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5117834 4.9039397 3.6321036 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 -- -948.9847 144.9212 200.5239 Red. masses -- 6.8289 2.0453 4.7278 Frc consts -- 3.6234 0.0253 0.1120 IR Inten -- 15.7244 0.5772 2.1980 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 0.33 0.09 0.09 -0.07 -0.05 0.05 0.24 0.14 0.10 6 6 0.33 -0.09 0.09 0.07 -0.05 -0.05 -0.24 0.15 -0.10 7 1 -0.25 -0.07 -0.17 -0.10 -0.12 0.02 0.03 0.10 0.01 8 1 0.10 0.06 0.07 -0.06 -0.04 0.14 0.26 0.14 0.10 9 1 0.10 -0.06 0.07 0.06 -0.04 -0.14 -0.25 0.14 -0.10 10 1 -0.25 0.07 -0.17 0.10 -0.12 -0.02 -0.03 0.10 -0.01 11 6 -0.31 0.14 -0.12 -0.07 0.04 0.16 0.01 -0.21 0.09 12 6 -0.31 -0.14 -0.12 0.07 0.04 -0.16 -0.02 -0.21 -0.09 13 1 0.19 -0.05 0.08 -0.20 -0.21 0.29 -0.17 -0.30 0.09 14 1 0.19 -0.05 0.08 -0.02 0.28 0.37 -0.09 -0.09 0.12 15 1 0.19 0.05 0.08 0.02 0.28 -0.37 0.09 -0.09 -0.12 16 1 0.19 0.05 0.08 0.20 -0.21 -0.29 0.17 -0.30 -0.09 4 5 6 A A A Frequencies -- 272.2467 355.0343 406.8867 Red. masses -- 2.6561 2.7488 2.0300 Frc consts -- 0.1160 0.2041 0.1980 IR Inten -- 0.4116 0.6350 1.2551 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 -0.03 0.07 -0.16 0.02 0.22 -0.01 -0.05 -0.01 -0.06 6 6 -0.03 -0.07 -0.16 0.01 -0.22 -0.01 0.05 -0.01 0.06 7 1 -0.12 0.22 -0.14 0.02 0.47 0.07 -0.28 0.02 -0.13 8 1 -0.03 0.06 -0.35 0.09 0.21 -0.26 0.06 0.00 -0.09 9 1 -0.03 -0.06 -0.35 0.09 -0.21 -0.26 -0.06 0.00 0.09 10 1 -0.13 -0.22 -0.14 0.02 -0.47 0.07 0.28 0.02 0.13 11 6 -0.10 0.00 0.07 0.11 0.00 0.00 0.11 0.03 0.02 12 6 -0.10 0.00 0.07 0.11 0.00 0.00 -0.11 0.03 -0.02 13 1 -0.20 0.00 0.06 0.09 0.01 -0.01 0.18 0.06 0.01 14 1 -0.03 0.01 0.13 0.09 0.01 -0.01 0.17 -0.03 0.01 15 1 -0.03 -0.01 0.13 0.09 -0.01 -0.01 -0.17 -0.03 -0.01 16 1 -0.20 0.00 0.06 0.09 -0.01 -0.01 -0.18 0.06 -0.01 7 8 9 A A A Frequencies -- 467.4260 592.4152 662.0454 Red. masses -- 3.6311 2.3565 1.0870 Frc consts -- 0.4674 0.4873 0.2807 IR Inten -- 3.5574 3.2348 5.9998 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.04 0.07 0.13 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 -0.09 0.02 -0.08 0.03 -0.09 -0.07 -0.01 -0.01 0.01 6 6 0.09 0.02 0.08 -0.03 -0.09 0.07 -0.01 0.01 0.01 7 1 -0.01 0.13 0.00 0.10 -0.48 -0.17 0.02 -0.02 0.02 8 1 -0.09 0.02 -0.17 -0.14 -0.08 0.30 -0.02 -0.01 0.02 9 1 0.09 0.02 0.17 0.14 -0.08 -0.30 -0.02 0.01 0.02 10 1 0.01 0.13 0.00 -0.10 -0.48 0.17 0.02 0.02 0.02 11 6 -0.27 -0.07 -0.11 0.01 0.00 0.00 0.02 0.00 -0.05 12 6 0.27 -0.07 0.11 -0.01 0.00 0.00 0.02 0.00 -0.05 13 1 -0.29 -0.05 -0.11 0.04 0.01 0.00 -0.47 -0.07 -0.08 14 1 -0.30 -0.06 -0.14 0.00 0.00 -0.01 0.41 0.07 0.29 15 1 0.30 -0.06 0.14 0.00 0.00 0.01 0.41 -0.08 0.29 16 1 0.29 -0.05 0.11 -0.04 0.01 0.00 -0.47 0.08 -0.08 10 11 12 A A A Frequencies -- 713.0065 796.8463 863.1848 Red. masses -- 1.1619 1.2235 1.0314 Frc consts -- 0.3480 0.4577 0.4528 IR Inten -- 23.7876 0.0029 9.0500 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 -0.25 -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 0.00 -0.04 0.02 0.02 -0.03 0.03 0.00 0.00 0.00 6 6 0.01 0.04 0.02 -0.02 -0.03 -0.03 0.00 0.00 0.00 7 1 0.29 0.16 0.18 0.36 0.14 0.20 -0.02 0.01 -0.01 8 1 -0.32 -0.10 -0.31 -0.40 -0.11 -0.33 0.00 0.00 -0.01 9 1 -0.31 0.10 -0.31 0.40 -0.11 0.33 0.00 0.00 0.00 10 1 0.29 -0.16 0.18 -0.36 0.14 -0.20 -0.02 -0.01 -0.01 11 6 -0.03 0.00 -0.02 0.02 0.01 0.01 0.01 0.00 -0.03 12 6 -0.03 0.00 -0.02 -0.02 0.01 -0.01 0.01 0.00 -0.03 13 1 0.01 0.02 -0.02 0.03 -0.02 0.03 0.04 -0.42 0.26 14 1 -0.04 -0.01 -0.04 0.06 0.02 0.04 -0.21 0.42 0.16 15 1 -0.04 0.01 -0.04 -0.06 0.02 -0.04 -0.22 -0.42 0.16 16 1 0.01 -0.02 -0.02 -0.03 -0.02 -0.03 0.05 0.42 0.26 13 14 15 A A A Frequencies -- 897.9790 924.2318 927.0257 Red. masses -- 1.2698 1.1336 1.0663 Frc consts -- 0.6033 0.5705 0.5399 IR Inten -- 8.8968 26.7693 0.8783 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 0.03 -0.27 0.00 0.02 -0.03 5 6 0.03 -0.01 0.05 -0.01 -0.04 -0.01 0.00 0.00 0.00 6 6 0.03 0.01 0.05 -0.01 0.04 -0.01 0.00 0.00 0.00 7 1 0.27 0.26 0.21 -0.27 0.11 -0.05 0.04 -0.01 0.02 8 1 0.32 0.02 -0.06 0.45 0.02 0.03 -0.01 0.00 0.02 9 1 0.32 -0.02 -0.06 0.45 -0.03 0.03 0.01 0.00 -0.02 10 1 0.27 -0.26 0.21 -0.27 -0.11 -0.05 -0.05 -0.01 -0.02 11 6 -0.05 -0.04 -0.03 0.00 -0.01 0.01 -0.01 0.00 0.05 12 6 -0.05 0.04 -0.03 0.00 0.01 0.01 0.01 0.00 -0.05 13 1 -0.23 -0.01 -0.07 -0.10 0.02 -0.03 0.46 -0.03 0.13 14 1 -0.21 0.03 -0.10 -0.07 -0.02 -0.05 -0.45 0.03 -0.25 15 1 -0.21 -0.03 -0.10 -0.07 0.02 -0.05 0.45 0.02 0.25 16 1 -0.24 0.01 -0.07 -0.10 -0.02 -0.03 -0.46 -0.02 -0.13 16 17 18 A A A Frequencies -- 954.6960 973.5398 1035.6233 Red. masses -- 1.3242 1.4213 1.1318 Frc consts -- 0.7111 0.7936 0.7152 IR Inten -- 5.4520 2.0784 0.7675 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 -0.01 0.10 -0.03 0.02 0.02 0.02 0.03 -0.03 0.02 6 6 -0.01 -0.10 -0.03 -0.02 0.02 -0.02 -0.03 -0.03 -0.02 7 1 0.31 -0.23 -0.01 0.20 0.00 0.07 -0.39 -0.02 -0.12 8 1 -0.04 0.11 0.42 -0.17 -0.01 -0.05 -0.19 -0.07 -0.27 9 1 -0.04 -0.11 0.42 0.17 -0.01 0.05 0.19 -0.08 0.27 10 1 0.31 0.23 -0.01 -0.20 0.00 -0.07 0.39 -0.02 0.12 11 6 -0.02 -0.03 -0.01 0.01 0.00 0.00 0.04 0.00 0.02 12 6 -0.02 0.03 -0.01 -0.01 0.00 0.00 -0.04 0.00 -0.02 13 1 -0.21 0.02 -0.07 -0.04 -0.01 0.00 -0.29 0.10 -0.10 14 1 -0.21 0.02 -0.10 0.00 0.02 0.01 -0.28 0.05 -0.16 15 1 -0.21 -0.02 -0.10 0.00 0.02 -0.01 0.28 0.05 0.16 16 1 -0.20 -0.02 -0.07 0.04 -0.01 0.00 0.29 0.10 0.10 19 20 21 A A A Frequencies -- 1047.8419 1092.2520 1092.7555 Red. masses -- 1.4824 1.2253 1.3173 Frc consts -- 0.9590 0.8613 0.9268 IR Inten -- 10.1432 99.4428 13.9944 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 0.07 0.00 0.01 -0.02 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 0.03 -0.01 0.00 0.09 0.04 4 1 0.04 -0.20 0.06 0.00 -0.08 0.02 0.00 0.05 -0.03 5 6 -0.01 0.10 -0.04 0.07 0.03 0.06 -0.04 -0.03 -0.02 6 6 0.01 0.10 0.04 0.04 -0.01 0.03 0.08 -0.04 0.05 7 1 0.15 -0.31 -0.10 -0.42 -0.09 -0.15 0.19 0.11 0.10 8 1 -0.39 0.05 0.28 -0.34 -0.04 -0.17 0.21 0.01 0.04 9 1 0.39 0.05 -0.28 -0.14 0.03 -0.11 -0.39 0.04 -0.14 10 1 -0.15 -0.31 0.10 -0.21 0.01 -0.06 -0.42 0.15 -0.18 11 6 0.03 0.00 0.01 0.02 0.00 0.01 0.10 -0.01 0.03 12 6 -0.03 0.00 -0.01 0.07 0.01 0.03 -0.07 -0.01 -0.01 13 1 -0.20 0.04 -0.05 -0.24 0.08 -0.08 -0.45 0.04 -0.10 14 1 -0.13 0.02 -0.08 -0.21 0.04 -0.11 -0.35 0.11 -0.18 15 1 0.13 0.01 0.08 -0.37 -0.10 -0.19 0.14 0.06 0.07 16 1 0.20 0.04 0.05 -0.46 -0.08 -0.12 0.20 -0.02 0.03 22 23 24 A A A Frequencies -- 1132.4210 1176.4484 1247.8613 Red. masses -- 1.4926 1.2991 1.1549 Frc consts -- 1.1277 1.0594 1.0596 IR Inten -- 0.3243 3.2360 0.8770 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 -0.01 0.00 0.00 -0.03 0.04 0.02 0.05 0.00 -0.05 6 6 0.01 0.00 0.00 -0.04 -0.04 0.02 -0.05 0.00 0.05 7 1 0.07 0.04 0.04 -0.04 0.17 0.05 0.12 -0.20 -0.10 8 1 0.03 0.00 0.02 -0.04 0.06 0.14 0.03 -0.01 -0.08 9 1 -0.03 0.00 -0.02 -0.04 -0.06 0.14 -0.03 -0.01 0.08 10 1 -0.07 0.04 -0.04 -0.04 -0.17 0.05 -0.12 -0.20 0.10 11 6 -0.05 0.00 0.14 -0.01 0.00 0.00 -0.01 0.00 0.00 12 6 0.05 0.00 -0.14 -0.01 0.00 0.00 0.01 0.00 0.00 13 1 -0.03 0.44 -0.17 0.04 0.00 0.01 0.01 0.01 -0.01 14 1 0.14 -0.46 -0.12 0.05 -0.01 0.03 0.04 0.00 0.03 15 1 -0.14 -0.46 0.12 0.05 0.01 0.03 -0.04 0.00 -0.03 16 1 0.03 0.44 0.17 0.04 0.00 0.01 -0.01 0.01 0.01 25 26 27 A A A Frequencies -- 1298.0741 1306.1353 1324.1577 Red. masses -- 1.1635 1.0427 1.1123 Frc consts -- 1.1551 1.0481 1.1491 IR Inten -- 4.1917 0.3231 23.8856 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 -0.02 -0.01 0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 6 6 -0.02 0.01 0.03 0.00 0.01 -0.01 0.00 0.00 0.00 7 1 -0.19 0.42 0.12 0.04 0.02 0.01 -0.01 -0.02 -0.01 8 1 -0.16 0.02 0.30 0.04 0.00 0.02 0.01 0.00 -0.02 9 1 -0.16 -0.01 0.30 0.04 0.00 0.02 -0.01 0.00 0.02 10 1 -0.19 -0.42 0.12 0.04 -0.02 0.01 0.01 -0.02 0.01 11 6 -0.01 0.00 0.00 0.00 0.04 0.00 0.01 0.07 0.00 12 6 -0.01 0.00 0.00 0.00 -0.04 0.00 0.00 0.07 0.00 13 1 0.02 0.01 0.00 0.11 0.44 -0.22 -0.15 -0.41 0.26 14 1 0.03 0.00 0.02 -0.08 0.43 0.23 0.07 -0.39 -0.28 15 1 0.03 0.00 0.02 -0.08 -0.43 0.23 -0.07 -0.39 0.29 16 1 0.02 -0.01 0.00 0.11 -0.44 -0.22 0.15 -0.41 -0.26 28 29 30 A A A Frequencies -- 1328.2265 1388.7242 1444.0215 Red. masses -- 1.1035 2.1699 3.9006 Frc consts -- 1.1470 2.4656 4.7922 IR Inten -- 9.6801 15.5414 1.3744 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 -0.06 -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 0.03 -0.02 -0.03 -0.10 0.07 0.12 -0.03 -0.08 -0.06 6 6 -0.03 -0.02 0.03 -0.10 -0.07 0.12 -0.03 0.08 -0.06 7 1 -0.14 0.44 0.09 0.01 -0.32 -0.01 0.25 0.08 0.09 8 1 -0.26 0.00 0.42 0.25 0.06 -0.41 0.24 -0.02 -0.05 9 1 0.26 -0.01 -0.42 0.25 -0.06 -0.41 0.24 0.02 -0.05 10 1 0.15 0.44 -0.09 0.01 0.32 -0.01 0.25 -0.08 0.09 11 6 0.00 0.00 0.00 -0.02 -0.04 -0.01 0.07 0.25 0.03 12 6 0.00 0.00 0.00 -0.02 0.04 -0.01 0.07 -0.26 0.03 13 1 0.00 -0.02 0.01 0.08 0.03 -0.02 -0.30 -0.05 0.12 14 1 0.00 0.00 -0.01 0.05 0.02 0.08 -0.14 -0.04 -0.31 15 1 0.00 0.00 0.01 0.05 -0.02 0.08 -0.14 0.04 -0.31 16 1 0.00 -0.02 -0.01 0.08 -0.03 -0.02 -0.30 0.06 0.12 31 32 33 A A A Frequencies -- 1605.9969 1609.8507 2704.6715 Red. masses -- 8.9511 7.0497 1.0872 Frc consts -- 13.6024 10.7645 4.6858 IR Inten -- 1.5991 0.1667 0.7434 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.35 -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 0.00 0.02 -0.02 -0.03 5 6 -0.12 0.14 0.13 0.20 -0.19 -0.20 0.00 -0.01 0.01 6 6 -0.12 -0.15 0.13 -0.20 -0.18 0.20 0.00 -0.01 -0.01 7 1 -0.11 -0.13 0.01 0.09 0.16 -0.09 0.05 0.05 -0.13 8 1 -0.05 0.09 0.05 -0.02 -0.16 0.09 -0.01 0.08 0.00 9 1 -0.05 -0.10 0.04 0.02 -0.16 -0.09 0.01 0.09 0.00 10 1 -0.11 0.14 0.02 -0.09 0.16 0.09 -0.05 0.05 0.14 11 6 -0.01 0.39 -0.01 -0.01 0.01 -0.01 -0.02 0.00 0.05 12 6 -0.01 -0.39 0.00 0.01 0.01 0.01 0.02 0.00 -0.05 13 1 -0.08 0.00 0.19 0.00 -0.02 0.01 0.06 -0.26 -0.39 14 1 0.11 -0.01 -0.18 0.05 -0.03 0.02 0.24 0.27 -0.33 15 1 0.11 0.00 -0.18 -0.06 -0.03 -0.02 -0.24 0.27 0.33 16 1 -0.08 0.00 0.19 0.00 -0.02 -0.02 -0.06 -0.26 0.39 34 35 36 A A A Frequencies -- 2708.7101 2711.7453 2735.8003 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7091 4.7168 4.8808 IR Inten -- 26.4384 10.0133 86.9666 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 0.13 -0.02 0.02 0.02 5 6 -0.01 -0.04 0.04 0.01 0.04 -0.04 0.00 0.00 0.00 6 6 -0.01 0.04 0.04 -0.01 0.04 0.04 0.00 0.00 0.00 7 1 0.18 0.16 -0.52 -0.17 -0.16 0.49 0.01 0.01 -0.03 8 1 -0.05 0.35 -0.01 0.05 -0.37 0.01 -0.01 0.06 0.00 9 1 -0.06 -0.36 -0.01 -0.05 -0.36 -0.01 -0.01 -0.06 0.00 10 1 0.18 -0.17 -0.53 0.16 -0.16 -0.48 0.01 -0.01 -0.03 11 6 0.00 0.00 0.00 -0.01 0.00 0.01 -0.03 0.00 0.06 12 6 0.00 0.00 -0.01 0.01 0.00 -0.01 -0.03 0.00 0.06 13 1 0.00 0.01 0.02 0.01 -0.07 -0.10 0.06 -0.27 -0.39 14 1 -0.03 -0.03 0.04 0.06 0.07 -0.09 0.24 0.29 -0.34 15 1 -0.03 0.04 0.04 -0.06 0.07 0.08 0.24 -0.29 -0.34 16 1 0.00 -0.02 0.02 -0.02 -0.07 0.10 0.07 0.27 -0.39 37 38 39 A A A Frequencies -- 2752.0760 2758.4392 2762.5968 Red. masses -- 1.0730 1.0530 1.0516 Frc consts -- 4.7882 4.7205 4.7288 IR Inten -- 65.9050 90.8371 28.1873 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 0.02 4 1 0.37 -0.32 -0.47 0.16 -0.14 -0.20 0.02 -0.02 -0.03 5 6 0.00 0.02 -0.01 0.00 -0.02 0.00 0.01 -0.03 -0.02 6 6 0.00 0.02 0.01 0.00 0.02 0.00 -0.01 -0.03 0.02 7 1 -0.04 -0.03 0.11 -0.02 -0.03 0.07 -0.10 -0.13 0.32 8 1 0.02 -0.16 0.01 -0.03 0.28 -0.03 -0.05 0.50 -0.05 9 1 -0.02 -0.16 -0.01 -0.04 -0.28 -0.03 0.06 0.50 0.05 10 1 0.04 -0.03 -0.11 -0.02 0.04 0.07 0.10 -0.13 -0.32 11 6 0.00 0.00 0.00 -0.01 -0.03 -0.01 0.01 0.02 0.00 12 6 0.00 0.00 0.00 -0.01 0.03 -0.01 -0.01 0.02 0.00 13 1 0.01 -0.02 -0.04 -0.07 0.21 0.36 0.04 -0.13 -0.21 14 1 -0.01 -0.01 0.02 0.19 0.20 -0.28 -0.11 -0.11 0.16 15 1 0.01 -0.01 -0.02 0.19 -0.20 -0.28 0.11 -0.12 -0.16 16 1 -0.01 -0.02 0.04 -0.07 -0.21 0.35 -0.04 -0.13 0.21 40 41 42 A A A Frequencies -- 2763.7506 2771.6768 2774.1441 Red. masses -- 1.0706 1.0499 1.0525 Frc consts -- 4.8180 4.7522 4.7722 IR Inten -- 117.9977 24.7954 140.8590 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 0.01 0.00 -0.02 0.01 -0.03 -0.02 -0.01 0.01 0.01 6 6 0.01 0.00 -0.02 0.01 0.03 -0.02 0.01 0.01 -0.01 7 1 -0.07 -0.07 0.20 -0.09 -0.12 0.29 0.06 0.07 -0.19 8 1 -0.01 0.10 -0.02 -0.06 0.51 -0.05 0.03 -0.26 0.03 9 1 -0.01 -0.09 -0.01 -0.06 -0.51 -0.05 -0.03 -0.25 -0.03 10 1 -0.07 0.07 0.20 -0.09 0.12 0.29 -0.06 0.07 0.18 11 6 0.00 -0.01 0.00 0.01 0.02 0.00 0.01 0.04 0.00 12 6 0.00 0.01 -0.01 0.01 -0.02 0.00 -0.01 0.04 0.00 13 1 -0.03 0.10 0.16 0.04 -0.12 -0.20 0.07 -0.22 -0.37 14 1 0.07 0.07 -0.11 -0.13 -0.13 0.18 -0.21 -0.22 0.31 15 1 0.07 -0.08 -0.11 -0.12 0.13 0.18 0.21 -0.22 -0.31 16 1 -0.03 -0.10 0.17 0.04 0.11 -0.20 -0.07 -0.22 0.37 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 410.22885 466.78992 734.94805 X 0.99964 0.00149 -0.02685 Y -0.00149 1.00000 0.00011 Z 0.02685 -0.00007 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21114 0.18555 0.11785 Rotational constants (GHZ): 4.39935 3.86628 2.45560 1 imaginary frequencies ignored. Zero-point vibrational energy 339296.9 (Joules/Mol) 81.09390 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.51 288.51 391.70 510.81 585.42 (Kelvin) 672.52 852.35 952.53 1025.86 1146.48 1241.93 1291.99 1329.76 1333.78 1373.59 1400.70 1490.03 1507.61 1571.51 1572.23 1629.30 1692.64 1795.39 1867.64 1879.24 1905.17 1911.02 1998.06 2077.62 2310.67 2316.21 3891.41 3897.22 3901.59 3936.20 3959.62 3968.77 3974.76 3976.42 3987.82 3991.37 Zero-point correction= 0.129231 (Hartree/Particle) Thermal correction to Energy= 0.135650 Thermal correction to Enthalpy= 0.136594 Thermal correction to Gibbs Free Energy= 0.099766 Sum of electronic and zero-point Energies= 0.242092 Sum of electronic and thermal Energies= 0.248510 Sum of electronic and thermal Enthalpies= 0.249454 Sum of electronic and thermal Free Energies= 0.212626 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.122 24.777 77.511 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 11.936 Vibration 1 0.616 1.908 2.738 Vibration 2 0.638 1.839 2.128 Vibration 3 0.675 1.724 1.582 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 0.129088D-45 -45.889114 -105.663591 Total V=0 0.357320D+14 13.553058 31.207069 Vib (Bot) 0.328882D-58 -58.482960 -134.661993 Vib (Bot) 1 0.140119D+01 0.146496 0.337319 Vib (Bot) 2 0.994173D+00 -0.002538 -0.005844 Vib (Bot) 3 0.709061D+00 -0.149317 -0.343814 Vib (Bot) 4 0.517961D+00 -0.285703 -0.657856 Vib (Bot) 5 0.435830D+00 -0.360683 -0.830503 Vib (Bot) 6 0.361639D+00 -0.441725 -1.017109 Vib (Bot) 7 0.254017D+00 -0.595138 -1.370355 Vib (V=0) 0.910357D+01 0.959212 2.208667 Vib (V=0) 1 0.198772D+01 0.298356 0.686990 Vib (V=0) 2 0.161282D+01 0.207587 0.477987 Vib (V=0) 3 0.136762D+01 0.135966 0.313073 Vib (V=0) 4 0.121992D+01 0.086331 0.198784 Vib (V=0) 5 0.116329D+01 0.065686 0.151248 Vib (V=0) 6 0.111708D+01 0.048083 0.110715 Vib (V=0) 7 0.106082D+01 0.025644 0.059047 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134292D+06 5.128049 11.807768 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000026629 0.000042067 -0.000031099 2 6 -0.000020102 -0.000047563 -0.000026246 3 1 0.000003928 0.000002530 -0.000004704 4 1 -0.000006356 -0.000001049 0.000004157 5 6 0.000044073 -0.000002984 0.000025470 6 6 0.000031681 0.000027486 0.000025213 7 1 -0.000005331 -0.000002508 0.000011643 8 1 0.000004012 0.000001427 -0.000000493 9 1 -0.000003532 0.000002253 0.000001457 10 1 -0.000012504 -0.000002325 0.000003941 11 6 0.000004147 0.000043306 -0.000004827 12 6 -0.000014737 -0.000062378 -0.000000677 13 1 -0.000001604 0.000000527 -0.000003972 14 1 0.000000154 0.000001422 0.000002152 15 1 0.000004439 0.000000056 -0.000001032 16 1 -0.000001639 -0.000002267 -0.000000983 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062378 RMS 0.000019560 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000048264 RMS 0.000009088 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 --- -0.09134 0.00164 0.00616 0.00754 0.01017 Eigenvalues --- 0.01230 0.01521 0.01630 0.01866 0.02016 Eigenvalues --- 0.02120 0.02502 0.02569 0.02870 0.03189 Eigenvalues --- 0.03911 0.04279 0.04495 0.04597 0.05590 Eigenvalues --- 0.06031 0.06100 0.06876 0.08286 0.09889 Eigenvalues --- 0.10821 0.10938 0.12412 0.21574 0.22378 Eigenvalues --- 0.24865 0.26005 0.26487 0.26986 0.27082 Eigenvalues --- 0.27194 0.27698 0.27825 0.39935 0.54371 Eigenvalues --- 0.55814 0.63935 Eigenvectors required to have negative eigenvalues: R8 R11 D5 D8 D12 1 -0.56901 -0.51754 0.21221 0.19262 -0.17151 A17 R1 R15 D15 R3 1 -0.16759 -0.15595 0.15368 -0.15364 0.13782 Angle between quadratic step and forces= 75.37 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00030061 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66663 -0.00002 0.00000 -0.00003 -0.00003 2.66661 R2 2.05919 0.00000 0.00000 -0.00001 -0.00001 2.05918 R3 2.60727 0.00005 0.00000 0.00011 0.00011 2.60738 R4 2.05917 0.00000 0.00000 0.00000 0.00000 2.05918 R5 2.60738 0.00004 0.00000 0.00000 0.00000 2.60738 R6 2.05137 0.00000 0.00000 0.00004 0.00004 2.05141 R7 2.04452 0.00000 0.00000 0.00002 0.00002 2.04454 R8 3.99715 -0.00003 0.00000 -0.00089 -0.00089 3.99626 R9 2.04457 0.00000 0.00000 -0.00003 -0.00003 2.04454 R10 2.05144 0.00000 0.00000 -0.00004 -0.00004 2.05141 R11 3.99491 0.00000 0.00000 0.00135 0.00135 3.99626 R12 4.40805 0.00001 0.00000 0.00033 0.00033 4.40839 R13 4.40763 0.00000 0.00000 0.00076 0.00076 4.40838 R14 4.29960 0.00001 0.00000 0.00027 0.00027 4.29987 R15 2.61110 0.00005 0.00000 0.00004 0.00004 2.61114 R16 2.04723 0.00000 0.00000 -0.00003 -0.00003 2.04720 R17 2.04623 0.00000 0.00000 -0.00004 -0.00004 2.04619 R18 2.04616 0.00000 0.00000 0.00003 0.00003 2.04619 R19 2.04717 0.00000 0.00000 0.00003 0.00003 2.04720 A1 2.06544 0.00000 0.00000 0.00001 0.00001 2.06545 A2 2.10686 0.00000 0.00000 -0.00002 -0.00002 2.10684 A3 2.09686 0.00000 0.00000 0.00000 0.00000 2.09686 A4 2.06544 0.00000 0.00000 0.00002 0.00002 2.06545 A5 2.10685 0.00000 0.00000 -0.00001 -0.00001 2.10684 A6 2.09684 0.00000 0.00000 0.00002 0.00002 2.09686 A7 2.12527 0.00000 0.00000 -0.00006 -0.00006 2.12521 A8 2.11116 0.00000 0.00000 -0.00004 -0.00004 2.11113 A9 1.74402 0.00000 0.00000 -0.00001 -0.00001 1.74401 A10 1.97864 0.00000 0.00000 -0.00003 -0.00003 1.97862 A11 1.78159 -0.00001 0.00000 -0.00025 -0.00025 1.78134 A12 2.11105 0.00000 0.00000 0.00007 0.00007 2.11113 A13 2.12519 0.00000 0.00000 0.00001 0.00001 2.12521 A14 1.74432 -0.00001 0.00000 -0.00031 -0.00031 1.74401 A15 1.97855 0.00000 0.00000 0.00007 0.00007 1.97862 A16 1.78118 0.00000 0.00000 0.00016 0.00016 1.78134 A17 1.41966 0.00000 0.00000 0.00028 0.00028 1.41994 A18 1.91796 0.00000 0.00000 -0.00006 -0.00006 1.91790 A19 1.57245 0.00000 0.00000 -0.00036 -0.00036 1.57209 A20 1.56423 0.00000 0.00000 -0.00023 -0.00023 1.56401 A21 1.72108 0.00000 0.00000 0.00005 0.00005 1.72113 A22 2.04343 0.00000 0.00000 -0.00047 -0.00047 2.04296 A23 2.10567 0.00000 0.00000 0.00007 0.00007 2.10574 A24 2.11003 0.00000 0.00000 0.00010 0.00010 2.11013 A25 1.99315 0.00000 0.00000 0.00010 0.00010 1.99325 A26 1.91791 0.00000 0.00000 -0.00001 -0.00001 1.91790 A27 1.56384 0.00000 0.00000 0.00016 0.00016 1.56401 A28 1.57185 0.00000 0.00000 0.00024 0.00024 1.57209 A29 1.72129 0.00000 0.00000 -0.00016 -0.00016 1.72113 A30 1.28204 0.00000 0.00000 0.00031 0.00031 1.28235 A31 2.04270 0.00000 0.00000 0.00026 0.00026 2.04296 A32 2.11020 0.00000 0.00000 -0.00007 -0.00007 2.11013 A33 2.10579 0.00000 0.00000 -0.00006 -0.00006 2.10574 A34 1.99328 0.00000 0.00000 -0.00003 -0.00003 1.99325 D1 -0.00036 0.00000 0.00000 0.00036 0.00036 0.00000 D2 -2.96283 0.00000 0.00000 0.00022 0.00022 -2.96261 D3 2.96236 0.00001 0.00000 0.00025 0.00025 2.96261 D4 -0.00011 0.00001 0.00000 0.00011 0.00011 0.00000 D5 0.58416 0.00000 0.00000 0.00009 0.00009 0.58425 D6 -2.97132 0.00000 0.00000 -0.00027 -0.00027 -2.97159 D7 -1.04009 -0.00001 0.00000 -0.00060 -0.00060 -1.04069 D8 -2.73952 0.00000 0.00000 -0.00001 -0.00001 -2.73953 D9 -0.01181 0.00000 0.00000 -0.00038 -0.00038 -0.01219 D10 1.91942 -0.00001 0.00000 -0.00071 -0.00071 1.91871 D11 2.97183 0.00000 0.00000 -0.00023 -0.00023 2.97159 D12 -0.58448 0.00000 0.00000 0.00023 0.00023 -0.58425 D13 1.04093 0.00000 0.00000 -0.00024 -0.00024 1.04069 D14 0.01256 0.00000 0.00000 -0.00037 -0.00037 0.01219 D15 2.73944 0.00000 0.00000 0.00009 0.00009 2.73953 D16 -1.91834 0.00000 0.00000 -0.00038 -0.00038 -1.91871 D17 0.90838 0.00000 0.00000 0.00044 0.00044 0.90882 D18 3.05401 0.00000 0.00000 0.00043 0.00043 3.05445 D19 -1.23589 0.00000 0.00000 0.00040 0.00040 -1.23549 D20 3.08755 0.00000 0.00000 0.00031 0.00031 3.08785 D21 -1.05001 0.00000 0.00000 0.00030 0.00030 -1.04971 D22 0.94327 0.00000 0.00000 0.00027 0.00027 0.94354 D23 2.14274 0.00000 0.00000 -0.00060 -0.00060 2.14214 D24 -1.38476 0.00000 0.00000 -0.00017 -0.00017 -1.38493 D25 -0.90899 0.00000 0.00000 0.00017 0.00017 -0.90882 D26 1.23541 0.00000 0.00000 0.00008 0.00008 1.23549 D27 -3.05462 0.00000 0.00000 0.00018 0.00018 -3.05445 D28 -3.08801 0.00000 0.00000 0.00015 0.00015 -3.08785 D29 -0.94360 0.00000 0.00000 0.00006 0.00006 -0.94354 D30 1.04955 0.00000 0.00000 0.00016 0.00016 1.04971 D31 2.15298 0.00000 0.00000 0.00006 0.00006 2.15304 D32 0.00030 0.00000 0.00000 -0.00030 -0.00030 0.00000 D33 -0.45658 0.00000 0.00000 -0.00020 -0.00020 -0.45678 D34 -1.77997 0.00000 0.00000 -0.00046 -0.00046 -1.78043 D35 1.78849 0.00000 0.00000 -0.00003 -0.00003 1.78847 D36 0.45715 0.00000 0.00000 -0.00037 -0.00037 0.45678 D37 0.00027 0.00000 0.00000 -0.00027 -0.00027 0.00000 D38 -1.32311 0.00000 0.00000 -0.00053 -0.00053 -1.32365 D39 2.24534 0.00000 0.00000 -0.00010 -0.00010 2.24525 D40 -1.78864 0.00000 0.00000 0.00017 0.00017 -1.78847 D41 -2.24551 0.00000 0.00000 0.00027 0.00027 -2.24525 D42 2.71429 0.00000 0.00000 0.00000 0.00000 2.71429 D43 -0.00044 0.00000 0.00000 0.00044 0.00044 0.00000 D44 1.78100 0.00000 0.00000 -0.00057 -0.00057 1.78043 D45 1.32412 0.00000 0.00000 -0.00048 -0.00048 1.32365 D46 0.00074 0.00000 0.00000 -0.00074 -0.00074 0.00000 D47 -2.71398 0.00000 0.00000 -0.00030 -0.00030 -2.71429 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001159 0.001800 YES RMS Displacement 0.000301 0.001200 YES Predicted change in Energy=-3.600434D-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(1,5) 1.3797 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0897 -DE/DX = 0.0 ! ! R5 R(2,6) 1.3798 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0855 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0819 -DE/DX = 0.0 ! ! R8 R(5,12) 2.1152 -DE/DX = 0.0 ! ! R9 R(6,9) 1.0819 -DE/DX = 0.0 ! ! R10 R(6,10) 1.0856 -DE/DX = 0.0 ! ! R11 R(6,11) 2.114 -DE/DX = 0.0 ! ! R12 R(7,12) 2.3326 -DE/DX = 0.0 ! ! R13 R(10,11) 2.3324 -DE/DX = 0.0 ! ! R14 R(10,14) 2.2753 -DE/DX = 0.0 ! ! R15 R(11,12) 1.3817 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0833 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0828 -DE/DX = 0.0 ! ! R18 R(12,15) 1.0828 -DE/DX = 0.0 ! ! R19 R(12,16) 1.0833 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.3412 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.7145 -DE/DX = 0.0 ! ! A3 A(3,1,5) 120.1412 -DE/DX = 0.0 ! ! A4 A(1,2,4) 118.3408 -DE/DX = 0.0 ! ! A5 A(1,2,6) 120.7139 -DE/DX = 0.0 ! ! A6 A(4,2,6) 120.14 -DE/DX = 0.0 ! ! A7 A(1,5,7) 121.7688 -DE/DX = 0.0 ! ! A8 A(1,5,8) 120.9608 -DE/DX = 0.0 ! ! A9 A(1,5,12) 99.9248 -DE/DX = 0.0 ! ! A10 A(7,5,8) 113.368 -DE/DX = 0.0 ! ! A11 A(8,5,12) 102.0776 -DE/DX = 0.0 ! ! A12 A(2,6,9) 120.9544 -DE/DX = 0.0 ! ! A13 A(2,6,10) 121.7647 -DE/DX = 0.0 ! ! A14 A(2,6,11) 99.9423 -DE/DX = 0.0 ! ! A15 A(9,6,10) 113.3625 -DE/DX = 0.0 ! ! A16 A(9,6,11) 102.0542 -DE/DX = 0.0 ! ! A17 A(6,10,14) 81.3406 -DE/DX = 0.0 ! ! A18 A(6,11,12) 109.8909 -DE/DX = 0.0 ! ! A19 A(6,11,13) 90.0946 -DE/DX = 0.0 ! ! A20 A(6,11,14) 89.6238 -DE/DX = 0.0 ! ! A21 A(10,11,12) 98.6108 -DE/DX = 0.0 ! ! A22 A(10,11,13) 117.0799 -DE/DX = 0.0 ! ! A23 A(12,11,13) 120.646 -DE/DX = 0.0 ! ! A24 A(12,11,14) 120.896 -DE/DX = 0.0 ! ! A25 A(13,11,14) 114.199 -DE/DX = 0.0 ! ! A26 A(5,12,11) 109.8879 -DE/DX = 0.0 ! ! A27 A(5,12,15) 89.6016 -DE/DX = 0.0 ! ! A28 A(5,12,16) 90.0602 -DE/DX = 0.0 ! ! A29 A(7,12,11) 98.6228 -DE/DX = 0.0 ! ! A30 A(7,12,15) 73.4557 -DE/DX = 0.0 ! ! A31 A(7,12,16) 117.0382 -DE/DX = 0.0 ! ! A32 A(11,12,15) 120.9055 -DE/DX = 0.0 ! ! A33 A(11,12,16) 120.6532 -DE/DX = 0.0 ! ! A34 A(15,12,16) 114.2064 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) -0.0204 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -169.7579 -DE/DX = 0.0 ! ! D3 D(5,1,2,4) 169.7309 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) -0.0066 -DE/DX = 0.0 ! ! D5 D(2,1,5,7) 33.4698 -DE/DX = 0.0 ! ! D6 D(2,1,5,8) -170.2441 -DE/DX = 0.0 ! ! D7 D(2,1,5,12) -59.5927 -DE/DX = 0.0 ! ! D8 D(3,1,5,7) -156.9628 -DE/DX = 0.0 ! ! D9 D(3,1,5,8) -0.6767 -DE/DX = 0.0 ! ! D10 D(3,1,5,12) 109.9747 -DE/DX = 0.0 ! ! D11 D(1,2,6,9) 170.273 -DE/DX = 0.0 ! ! D12 D(1,2,6,10) -33.4881 -DE/DX = 0.0 ! ! D13 D(1,2,6,11) 59.6409 -DE/DX = 0.0 ! ! D14 D(4,2,6,9) 0.7196 -DE/DX = 0.0 ! ! D15 D(4,2,6,10) 156.9584 -DE/DX = 0.0 ! ! D16 D(4,2,6,11) -109.9126 -DE/DX = 0.0 ! ! D17 D(1,5,12,11) 52.0465 -DE/DX = 0.0 ! ! D18 D(1,5,12,15) 174.9821 -DE/DX = 0.0 ! ! D19 D(1,5,12,16) -70.8113 -DE/DX = 0.0 ! ! D20 D(8,5,12,11) 176.9033 -DE/DX = 0.0 ! ! D21 D(8,5,12,15) -60.161 -DE/DX = 0.0 ! ! D22 D(8,5,12,16) 54.0456 -DE/DX = 0.0 ! ! D23 D(2,6,10,14) 122.7701 -DE/DX = 0.0 ! ! D24 D(9,6,10,14) -79.3407 -DE/DX = 0.0 ! ! D25 D(2,6,11,12) -52.0815 -DE/DX = 0.0 ! ! D26 D(2,6,11,13) 70.7841 -DE/DX = 0.0 ! ! D27 D(2,6,11,14) -175.017 -DE/DX = 0.0 ! ! D28 D(9,6,11,12) -176.9297 -DE/DX = 0.0 ! ! D29 D(9,6,11,13) -54.0642 -DE/DX = 0.0 ! ! D30 D(9,6,11,14) 60.1348 -DE/DX = 0.0 ! ! D31 D(6,10,11,14) 123.3565 -DE/DX = 0.0 ! ! D32 D(6,11,12,5) 0.0169 -DE/DX = 0.0 ! ! D33 D(6,11,12,7) -26.1602 -DE/DX = 0.0 ! ! D34 D(6,11,12,15) -101.9845 -DE/DX = 0.0 ! ! D35 D(6,11,12,16) 102.4732 -DE/DX = 0.0 ! ! D36 D(10,11,12,5) 26.1925 -DE/DX = 0.0 ! ! D37 D(10,11,12,7) 0.0154 -DE/DX = 0.0 ! ! D38 D(10,11,12,15) -75.8089 -DE/DX = 0.0 ! ! D39 D(10,11,12,16) 128.6488 -DE/DX = 0.0 ! ! D40 D(13,11,12,5) -102.4814 -DE/DX = 0.0 ! ! D41 D(13,11,12,7) -128.6585 -DE/DX = 0.0 ! ! D42 D(13,11,12,15) 155.5172 -DE/DX = 0.0 ! ! D43 D(13,11,12,16) -0.0252 -DE/DX = 0.0 ! ! D44 D(14,11,12,5) 102.0439 -DE/DX = 0.0 ! ! D45 D(14,11,12,7) 75.8668 -DE/DX = 0.0 ! ! D46 D(14,11,12,15) 0.0424 -DE/DX = 0.0 ! ! D47 D(14,11,12,16) -155.4999 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-267|Freq|RPM6|ZDO|C6H10|VH14|13-Mar-2017|0| |#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,-1.1571861321,-0.8654411607,-0.3042288023|C,-1.34 01270641,0.5337476024,-0.3123433509|H,-1.6571282827,-1.4569560557,-1.0 707540254|H,-1.9739201068,0.9680927255,-1.0850182678|C,-0.207747268,-1 .4472894318,0.5103967337|C,-0.5734597603,1.3493929695,0.4943150806|H,0 .039034444,-1.0362633102,1.4843314378|H,0.0459504829,-2.4942001155,0.4 096393734|H,-0.5977034228,2.4251589479,0.3814852183|H,-0.2311352723,1. 0267691138,1.4726845184|C,1.3540469285,0.8727081601,-0.2313170494|C,1. 5338301119,-0.4972572511,-0.2233789301|H,1.1376967703,1.3959250246,-1. 1549374509|H,1.7904698425,1.4952322412,0.5397187735|H,2.1143224096,-0. 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I FELL INTO A REVERIE ... THE ATOMS WERE GAMBOLING BEFORE MY EYES ... I SAW HOW TWO SMALL ONES UNITED TO FORM A PAIR; HOW THE LARGER ONES SEIZED TWO OF THE SMALLER ONES; HOW STILL LARGER ONES KEPT HOLD OF THREE OR FOUR SMALLER ONES ... I SAW HOW THE LARGER ONES FORMED A CHAIN ... THIS WAS THE ORIGIN OF THE STRUCTURE THEORY. -- C.F.KEKULE VON STRADONITZ Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 13 17:07:28 2017.