Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8764. 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 06-Dec-2016 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\mas314\!THIS IS COMPUTATIONJAL TRANSITON SRUXHTERIER\E xercise1\Molecule_PM6_TS.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.58253 1.2319 -1.42415 H 1.68039 0.63502 -1.42415 H 3.48467 0.63501 -1.42415 C 2.58253 2.55922 -1.42415 H 3.48468 3.1561 -1.42415 H 1.6804 3.15611 -1.42415 C 1.77322 0.44585 0.06341 H 1.7163 -0.63304 0.06341 H 2.78792 0.81768 0.06341 C 0.69412 1.23178 0.06341 H -0.30951 0.79451 0.06341 C 0.7138 2.7001 0.06341 H -0.27791 3.16386 0.06341 C 1.81384 3.45715 0.06341 H 2.81835 3.05841 0.06341 H 1.7859 4.53722 0.06341 Add virtual bond connecting atoms C7 and H2 Dist= 2.84D+00. Add virtual bond connecting atoms H9 and C1 Dist= 2.94D+00. Add virtual bond connecting atoms H9 and H3 Dist= 3.12D+00. Add virtual bond connecting atoms C14 and H6 Dist= 2.88D+00. Add virtual bond connecting atoms H15 and C4 Dist= 3.00D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0817 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0817 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3273 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.5578 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.5024 calculate D2E/DX2 analytically ! ! R6 R(3,9) 1.6528 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.0817 calculate D2E/DX2 analytically ! ! R8 R(4,6) 1.0817 calculate D2E/DX2 analytically ! ! R9 R(4,15) 1.5867 calculate D2E/DX2 analytically ! ! R10 R(6,14) 1.5236 calculate D2E/DX2 analytically ! ! R11 R(7,8) 1.0804 calculate D2E/DX2 analytically ! ! R12 R(7,9) 1.0807 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.335 calculate D2E/DX2 analytically ! ! R14 R(10,11) 1.0947 calculate D2E/DX2 analytically ! ! R15 R(10,12) 1.4685 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.0948 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.3354 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.0808 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.0804 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.0199 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 123.4897 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 87.8931 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 123.4903 calculate D2E/DX2 analytically ! ! A5 A(4,1,9) 105.421 calculate D2E/DX2 analytically ! ! A6 A(1,2,7) 91.0279 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 123.4897 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 123.4903 calculate D2E/DX2 analytically ! ! A9 A(1,4,15) 108.3373 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 113.0199 calculate D2E/DX2 analytically ! ! A11 A(5,4,15) 72.6898 calculate D2E/DX2 analytically ! ! A12 A(6,4,15) 87.1538 calculate D2E/DX2 analytically ! ! A13 A(4,6,14) 92.0622 calculate D2E/DX2 analytically ! ! A14 A(2,7,8) 97.035 calculate D2E/DX2 analytically ! ! A15 A(2,7,9) 90.8423 calculate D2E/DX2 analytically ! ! A16 A(2,7,10) 82.8728 calculate D2E/DX2 analytically ! ! A17 A(8,7,9) 113.1449 calculate D2E/DX2 analytically ! ! A18 A(8,7,10) 123.0462 calculate D2E/DX2 analytically ! ! A19 A(9,7,10) 123.8088 calculate D2E/DX2 analytically ! ! A20 A(1,9,7) 88.1484 calculate D2E/DX2 analytically ! ! A21 A(3,9,7) 110.9648 calculate D2E/DX2 analytically ! ! A22 A(7,10,11) 120.3914 calculate D2E/DX2 analytically ! ! A23 A(7,10,12) 125.2982 calculate D2E/DX2 analytically ! ! A24 A(11,10,12) 114.3104 calculate D2E/DX2 analytically ! ! A25 A(10,12,13) 114.2944 calculate D2E/DX2 analytically ! ! A26 A(10,12,14) 125.3039 calculate D2E/DX2 analytically ! ! A27 A(13,12,14) 120.4018 calculate D2E/DX2 analytically ! ! A28 A(6,14,12) 79.3874 calculate D2E/DX2 analytically ! ! A29 A(6,14,15) 90.4874 calculate D2E/DX2 analytically ! ! A30 A(6,14,16) 101.2599 calculate D2E/DX2 analytically ! ! A31 A(12,14,15) 123.8137 calculate D2E/DX2 analytically ! ! A32 A(12,14,16) 123.054 calculate D2E/DX2 analytically ! ! A33 A(15,14,16) 113.1323 calculate D2E/DX2 analytically ! ! A34 A(4,15,14) 88.7359 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,7) 82.0029 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,7) -97.9971 calculate D2E/DX2 analytically ! ! D3 D(9,1,2,7) 9.1435 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,5) 180.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,6) 0.0 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,15) 99.0079 calculate D2E/DX2 analytically ! ! D7 D(3,1,4,5) 0.0 calculate D2E/DX2 analytically ! ! D8 D(3,1,4,6) 180.0 calculate D2E/DX2 analytically ! ! D9 D(3,1,4,15) -80.9921 calculate D2E/DX2 analytically ! ! D10 D(9,1,4,5) 82.1387 calculate D2E/DX2 analytically ! ! D11 D(9,1,4,6) -97.8613 calculate D2E/DX2 analytically ! ! D12 D(9,1,4,15) 1.1466 calculate D2E/DX2 analytically ! ! D13 D(2,1,9,7) -12.7678 calculate D2E/DX2 analytically ! ! D14 D(4,1,9,7) 111.4704 calculate D2E/DX2 analytically ! ! D15 D(1,2,7,8) -126.6807 calculate D2E/DX2 analytically ! ! D16 D(1,2,7,9) -13.234 calculate D2E/DX2 analytically ! ! D17 D(1,2,7,10) 110.7513 calculate D2E/DX2 analytically ! ! D18 D(1,4,6,14) 102.3131 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,14) -77.6869 calculate D2E/DX2 analytically ! ! D20 D(15,4,6,14) -7.8572 calculate D2E/DX2 analytically ! ! D21 D(1,4,15,14) -113.3339 calculate D2E/DX2 analytically ! ! D22 D(5,4,15,14) 126.2958 calculate D2E/DX2 analytically ! ! D23 D(6,4,15,14) 11.1069 calculate D2E/DX2 analytically ! ! D24 D(4,6,14,12) -112.8108 calculate D2E/DX2 analytically ! ! D25 D(4,6,14,15) 11.564 calculate D2E/DX2 analytically ! ! D26 D(4,6,14,16) 125.2845 calculate D2E/DX2 analytically ! ! D27 D(2,7,9,1) 9.1505 calculate D2E/DX2 analytically ! ! D28 D(2,7,9,3) -23.4723 calculate D2E/DX2 analytically ! ! D29 D(8,7,9,1) 107.1692 calculate D2E/DX2 analytically ! ! D30 D(8,7,9,3) 74.5463 calculate D2E/DX2 analytically ! ! D31 D(10,7,9,1) -72.8308 calculate D2E/DX2 analytically ! ! D32 D(10,7,9,3) -105.4537 calculate D2E/DX2 analytically ! ! D33 D(2,7,10,11) 93.7788 calculate D2E/DX2 analytically ! ! D34 D(2,7,10,12) -86.2212 calculate D2E/DX2 analytically ! ! D35 D(8,7,10,11) 0.0 calculate D2E/DX2 analytically ! ! D36 D(8,7,10,12) 180.0 calculate D2E/DX2 analytically ! ! D37 D(9,7,10,11) 180.0 calculate D2E/DX2 analytically ! ! D38 D(9,7,10,12) 0.0 calculate D2E/DX2 analytically ! ! D39 D(7,10,12,13) 180.0 calculate D2E/DX2 analytically ! ! D40 D(7,10,12,14) 0.0 calculate D2E/DX2 analytically ! ! D41 D(11,10,12,13) 0.0 calculate D2E/DX2 analytically ! ! D42 D(11,10,12,14) 180.0 calculate D2E/DX2 analytically ! ! D43 D(10,12,14,6) 83.3915 calculate D2E/DX2 analytically ! ! D44 D(10,12,14,15) 0.0 calculate D2E/DX2 analytically ! ! D45 D(10,12,14,16) 180.0 calculate D2E/DX2 analytically ! ! D46 D(13,12,14,6) -96.6085 calculate D2E/DX2 analytically ! ! D47 D(13,12,14,15) 180.0 calculate D2E/DX2 analytically ! ! D48 D(13,12,14,16) 0.0 calculate D2E/DX2 analytically ! ! D49 D(6,14,15,4) -7.8517 calculate D2E/DX2 analytically ! ! D50 D(12,14,15,4) 69.6758 calculate D2E/DX2 analytically ! ! D51 D(16,14,15,4) -110.3242 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 2.582533 1.231902 -1.424150 2 1 0 1.680386 0.635016 -1.424150 3 1 0 3.484667 0.635012 -1.424150 4 6 0 2.582533 2.559216 -1.424150 5 1 0 3.484680 3.156102 -1.424150 6 1 0 1.680399 3.156106 -1.424150 7 6 0 1.773224 0.445854 0.063409 8 1 0 1.716303 -0.633041 0.063409 9 1 0 2.787925 0.817682 0.063409 10 6 0 0.694116 1.231780 0.063409 11 1 0 -0.309508 0.794510 0.063409 12 6 0 0.713802 2.700100 0.063409 13 1 0 -0.277910 3.163859 0.063409 14 6 0 1.813842 3.457148 0.063409 15 1 0 2.818349 3.058411 0.063409 16 1 0 1.785902 4.537221 0.063409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081731 0.000000 3 H 1.081722 1.804281 0.000000 4 C 1.327314 2.125186 2.125184 0.000000 5 H 2.125186 3.100218 2.521090 1.081731 0.000000 6 H 2.125184 2.521090 3.100209 1.081722 1.804281 7 C 1.866999 1.502409 2.275445 2.708157 3.533746 8 H 2.537952 1.955017 2.635887 3.626802 4.438197 9 H 1.557753 1.863556 1.652770 2.299556 2.857710 10 C 2.403944 1.881937 3.218095 2.746095 3.701769 11 H 3.281470 2.489568 4.078485 3.700125 4.710182 12 C 2.803675 2.722441 3.762328 2.392663 3.177819 13 H 3.758647 3.527436 4.771256 3.280329 4.045983 14 C 2.784859 3.192972 3.601242 1.900000 2.257246 15 H 2.367398 3.062782 2.920560 1.586706 1.632903 16 H 3.711144 4.177460 4.508422 2.599992 2.646917 6 7 8 9 10 6 H 0.000000 7 C 3.093043 0.000000 8 H 4.070843 1.080396 0.000000 9 H 2.984573 1.080682 1.803599 0.000000 10 C 2.624617 1.334973 2.126599 2.134364 0.000000 11 H 3.427783 2.111714 2.478269 3.097520 1.094745 12 C 1.831689 2.490783 3.480638 2.800979 1.468452 13 H 2.459241 3.405100 4.288746 3.860556 2.162815 14 C 1.523570 3.011568 4.091352 2.813471 2.491194 15 H 1.875448 2.813848 3.852444 2.240935 2.801596 16 H 2.032595 4.091387 5.170731 3.852145 3.481083 11 12 13 14 15 11 H 0.000000 12 C 2.162969 0.000000 13 H 2.369560 1.094790 0.000000 14 C 3.405621 1.335369 2.112213 0.000000 15 H 3.861183 2.134831 3.098054 1.080753 0.000000 16 H 4.289362 2.127067 2.479000 1.080434 1.803559 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.795480 1.195744 -0.305360 2 1 0 1.343252 0.413758 -0.813874 3 1 0 1.438353 1.892273 0.215874 4 6 0 -0.528354 1.290748 -0.319511 5 1 0 -1.076126 2.072734 0.189002 6 1 0 -1.171227 0.594219 -0.840745 7 6 0 1.463048 -0.369630 0.462522 8 1 0 2.536114 -0.493497 0.441538 9 1 0 1.145676 0.488479 1.037672 10 6 0 0.622307 -1.197649 -0.161731 11 1 0 1.005532 -2.051366 -0.729862 12 6 0 -0.841126 -1.076421 -0.166150 13 1 0 -1.355939 -1.855884 -0.737089 14 6 0 -1.538210 -0.120809 0.453598 15 1 0 -1.087574 0.673793 1.031146 16 1 0 -2.616924 -0.066396 0.426137 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0402186 4.3449403 2.6494337 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 149.6052454183 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) = 0.335642626996 A.U. after 17 cycles NFock= 16 Conv=0.70D-08 -V/T= 1.0158 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=1.71D-02 Max=1.04D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.24D-03 Max=3.71D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=6.73D-04 Max=6.87D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.61D-04 Max=1.70D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.72D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.75D-06 Max=4.57D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.51D-06 Max=1.35D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=3.42D-07 Max=2.92D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 38 RMS=5.83D-08 Max=4.36D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=8.09D-09 Max=3.65D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.18104 -1.03269 -0.94056 -0.79846 -0.77585 Alpha occ. eigenvalues -- -0.63954 -0.62707 -0.62603 -0.56681 -0.52565 Alpha occ. eigenvalues -- -0.51440 -0.48752 -0.45458 -0.43457 -0.40557 Alpha occ. eigenvalues -- -0.31023 -0.30655 Alpha virt. eigenvalues -- 0.01598 0.03714 0.09373 0.16798 0.18935 Alpha virt. eigenvalues -- 0.19976 0.20586 0.20807 0.21219 0.21850 Alpha virt. eigenvalues -- 0.22036 0.22209 0.23448 0.23565 0.23752 Alpha virt. eigenvalues -- 0.23949 0.24590 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.365892 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.779945 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.858157 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.368070 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.857708 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.778803 7 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.295073 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849353 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.795290 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.201242 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.858353 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.170058 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 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 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.860501 0.000000 0.000000 0.000000 14 C 0.000000 4.315167 0.000000 0.000000 15 H 0.000000 0.000000 0.799025 0.000000 16 H 0.000000 0.000000 0.000000 0.847362 Mulliken charges: 1 1 C -0.365892 2 H 0.220055 3 H 0.141843 4 C -0.368070 5 H 0.142292 6 H 0.221197 7 C -0.295073 8 H 0.150647 9 H 0.204710 10 C -0.201242 11 H 0.141647 12 C -0.170058 13 H 0.139499 14 C -0.315167 15 H 0.200975 16 H 0.152638 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.003993 4 C -0.004582 7 C 0.060284 10 C -0.059595 12 C -0.030559 14 C 0.038446 APT charges: 1 1 C -0.365892 2 H 0.220055 3 H 0.141843 4 C -0.368070 5 H 0.142292 6 H 0.221197 7 C -0.295073 8 H 0.150647 9 H 0.204710 10 C -0.201242 11 H 0.141647 12 C -0.170058 13 H 0.139499 14 C -0.315167 15 H 0.200975 16 H 0.152638 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.003993 4 C -0.004582 7 C 0.060284 10 C -0.059595 12 C -0.030559 14 C 0.038446 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1011 Y= 0.4053 Z= 0.4445 Tot= 0.6100 N-N= 1.496052454183D+02 E-N=-2.560358810727D+02 KE=-2.124908583596D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 63.732 -0.997 49.485 0.531 7.942 17.395 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 0.043965509 -0.020321102 -0.085537577 2 1 -0.009391138 -0.013841041 -0.094644928 3 1 0.010799588 0.000771887 -0.012647515 4 6 0.043446168 0.021853921 -0.087478576 5 1 0.010932992 -0.001332064 -0.013895881 6 1 -0.007246993 0.008702838 -0.094302938 7 6 -0.004789404 -0.040768310 0.077582162 8 1 -0.001178560 -0.004966405 0.002354981 9 1 0.027141991 -0.010052814 0.069027340 10 6 -0.068411117 0.052011198 0.048958108 11 1 0.000257382 0.000800739 0.000224673 12 6 -0.068271666 -0.048411428 0.051287645 13 1 0.000017958 -0.000660139 0.000176713 14 6 -0.002049524 0.041963363 0.075731090 15 1 0.025294180 0.010351118 0.062486981 16 1 -0.000517366 0.003898240 0.000677722 ------------------------------------------------------------------- Cartesian Forces: Max 0.094644928 RMS 0.041697064 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.113318185 RMS 0.025918876 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 --- -0.02402 0.00647 0.00953 0.01171 0.01397 Eigenvalues --- 0.01630 0.01675 0.01832 0.02117 0.02463 Eigenvalues --- 0.02585 0.02622 0.03613 0.04356 0.04488 Eigenvalues --- 0.05229 0.05827 0.06234 0.06676 0.06898 Eigenvalues --- 0.07131 0.07827 0.08736 0.09145 0.11074 Eigenvalues --- 0.11631 0.13794 0.14597 0.19334 0.20417 Eigenvalues --- 0.22594 0.25121 0.25466 0.25987 0.27654 Eigenvalues --- 0.27691 0.27980 0.29228 0.35222 0.69469 Eigenvalues --- 0.70515 0.80330 Eigenvectors required to have negative eigenvalues: D44 A29 D11 A34 D38 1 0.23093 -0.21759 0.21079 0.20800 -0.20674 A13 D50 A12 A15 D6 1 0.20649 -0.20379 -0.20034 -0.19870 -0.19706 RFO step: Lambda0=2.324492533D-02 Lambda=-1.54585999D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.408 Iteration 1 RMS(Cart)= 0.03000737 RMS(Int)= 0.00111113 Iteration 2 RMS(Cart)= 0.00091491 RMS(Int)= 0.00058347 Iteration 3 RMS(Cart)= 0.00000096 RMS(Int)= 0.00058347 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04418 0.04205 0.00000 0.00729 0.00768 2.05186 R2 2.04416 -0.00784 0.00000 -0.00185 -0.00194 2.04222 R3 2.50826 0.05319 0.00000 0.04237 0.04264 2.55090 R4 2.94373 0.06152 0.00000 0.06866 0.06920 3.01293 R5 2.83914 0.10775 0.00000 0.11239 0.11237 2.95151 R6 3.12328 0.03268 0.00000 0.05587 0.05544 3.17873 R7 2.04418 0.00838 0.00000 0.00539 0.00539 2.04956 R8 2.04416 0.04049 0.00000 0.00378 0.00396 2.04811 R9 2.99844 0.07028 0.00000 0.08129 0.08173 3.08017 R10 2.87913 0.11332 0.00000 0.11114 0.11088 2.99001 R11 2.04165 0.00502 0.00000 0.00188 0.00188 2.04353 R12 2.04219 0.04727 0.00000 0.01340 0.01313 2.05533 R13 2.52273 0.07747 0.00000 0.04178 0.04167 2.56441 R14 2.06877 -0.00056 0.00000 -0.00192 -0.00192 2.06684 R15 2.77497 -0.01685 0.00000 -0.05949 -0.05976 2.71521 R16 2.06885 -0.00030 0.00000 -0.00217 -0.00217 2.06668 R17 2.52348 0.07328 0.00000 0.04076 0.04056 2.56404 R18 2.04233 0.03993 0.00000 0.00636 0.00617 2.04850 R19 2.04173 0.00391 0.00000 0.00082 0.00082 2.04255 A1 1.97257 -0.00043 0.00000 0.02253 0.02237 1.99494 A2 2.15530 -0.00529 0.00000 0.00503 0.00501 2.16031 A3 1.53402 -0.00201 0.00000 0.06198 0.06190 1.59593 A4 2.15531 0.00572 0.00000 -0.02756 -0.02823 2.12708 A5 1.83994 -0.00125 0.00000 -0.02225 -0.02219 1.81775 A6 1.58874 0.00328 0.00000 -0.06165 -0.06112 1.52762 A7 2.15530 0.00270 0.00000 -0.02232 -0.02249 2.13282 A8 2.15531 -0.00628 0.00000 0.00524 0.00580 2.16111 A9 1.89084 -0.01011 0.00000 -0.04339 -0.04344 1.84740 A10 1.97257 0.00358 0.00000 0.01707 0.01524 1.98781 A11 1.26868 0.01212 0.00000 0.03377 0.03342 1.30209 A12 1.52112 -0.00491 0.00000 0.06352 0.06375 1.58488 A13 1.60679 0.00442 0.00000 -0.06458 -0.06435 1.54244 A14 1.69358 -0.00167 0.00000 -0.02932 -0.02918 1.66440 A15 1.58550 -0.02791 0.00000 0.04025 0.03995 1.62545 A16 1.44640 0.03893 0.00000 0.04206 0.04207 1.48848 A17 1.97475 -0.00310 0.00000 0.00752 0.00755 1.98230 A18 2.14756 -0.00672 0.00000 -0.01417 -0.01441 2.13315 A19 2.16087 0.00982 0.00000 0.00665 0.00503 2.16590 A20 1.53848 0.02462 0.00000 -0.04044 -0.04069 1.49779 A21 1.93670 0.01934 0.00000 -0.03732 -0.03736 1.89934 A22 2.10123 0.00077 0.00000 -0.01137 -0.01118 2.09004 A23 2.18687 -0.00024 0.00000 -0.01076 -0.01145 2.17542 A24 1.99509 -0.00053 0.00000 0.02214 0.02231 2.01740 A25 1.99481 0.00066 0.00000 0.02298 0.02321 2.01802 A26 2.18697 -0.00254 0.00000 -0.01319 -0.01398 2.17299 A27 2.10141 0.00188 0.00000 -0.00978 -0.00956 2.09185 A28 1.38557 0.04511 0.00000 0.05552 0.05595 1.44152 A29 1.57930 -0.02729 0.00000 0.05042 0.05058 1.62988 A30 1.76732 -0.00454 0.00000 -0.04499 -0.04518 1.72214 A31 2.16096 0.00637 0.00000 0.00022 -0.00279 2.15817 A32 2.14770 -0.00489 0.00000 -0.01108 -0.01127 2.13643 A33 1.97453 -0.00149 0.00000 0.01086 0.01143 1.98597 A34 1.54873 0.02631 0.00000 -0.04838 -0.04901 1.49972 D1 1.43122 -0.00369 0.00000 0.02384 0.02459 1.45581 D2 -1.71037 0.00784 0.00000 -0.01876 -0.01922 -1.72960 D3 0.15958 0.00409 0.00000 -0.00264 -0.00214 0.15744 D4 3.14159 -0.00485 0.00000 0.06183 0.06183 -3.07976 D5 0.00000 0.00231 0.00000 0.00044 0.00039 0.00039 D6 1.72801 -0.01403 0.00000 0.05254 0.05252 1.78053 D7 0.00000 0.00788 0.00000 0.01483 0.01481 0.01481 D8 3.14159 0.01504 0.00000 -0.04657 -0.04663 3.09496 D9 -1.41358 -0.00131 0.00000 0.00553 0.00549 -1.40809 D10 1.43359 0.00051 0.00000 -0.00209 -0.00211 1.43148 D11 -1.70800 0.00767 0.00000 -0.06349 -0.06355 -1.77155 D12 0.02001 -0.00867 0.00000 -0.01139 -0.01143 0.00859 D13 -0.22284 -0.00892 0.00000 -0.00431 -0.00467 -0.22751 D14 1.94553 -0.01526 0.00000 0.01690 0.01633 1.96186 D15 -2.21100 0.00185 0.00000 -0.01198 -0.01169 -2.22268 D16 -0.23098 -0.00533 0.00000 -0.00076 -0.00122 -0.23219 D17 1.93297 0.00593 0.00000 -0.00251 -0.00140 1.93157 D18 1.78570 -0.01979 0.00000 -0.00309 -0.00236 1.78334 D19 -1.35589 -0.01330 0.00000 -0.05872 -0.05922 -1.41511 D20 -0.13713 -0.00295 0.00000 0.00498 0.00469 -0.13244 D21 -1.97805 0.01813 0.00000 -0.02116 -0.02037 -1.99842 D22 2.20428 0.01112 0.00000 -0.01141 -0.00976 2.19452 D23 0.19385 0.00794 0.00000 0.00055 0.00053 0.19438 D24 -1.96892 -0.00218 0.00000 0.01572 0.01344 -1.95548 D25 0.20183 0.00507 0.00000 -0.00174 -0.00160 0.20023 D26 2.18663 -0.00293 0.00000 0.01618 0.01536 2.20198 D27 0.15971 0.00346 0.00000 -0.00228 -0.00207 0.15764 D28 -0.40967 0.01386 0.00000 0.02271 0.02230 -0.38736 D29 1.87045 -0.01070 0.00000 -0.01622 -0.01567 1.85478 D30 1.30108 -0.00030 0.00000 0.00877 0.00870 1.30978 D31 -1.27114 -0.02389 0.00000 -0.07962 -0.07957 -1.35071 D32 -1.84051 -0.01349 0.00000 -0.05462 -0.05520 -1.89571 D33 1.63675 0.01267 0.00000 -0.02375 -0.02359 1.61316 D34 -1.50484 0.01901 0.00000 0.00504 0.00498 -1.49986 D35 0.00000 -0.01095 0.00000 -0.01692 -0.01654 -0.01654 D36 3.14159 -0.00460 0.00000 0.01187 0.01204 -3.12955 D37 3.14159 0.00352 0.00000 0.05262 0.05270 -3.08890 D38 0.00000 0.00987 0.00000 0.08141 0.08127 0.08127 D39 3.14159 -0.00640 0.00000 -0.02938 -0.02949 3.11210 D40 0.00000 -0.00050 0.00000 -0.00209 -0.00187 -0.00187 D41 0.00000 -0.00040 0.00000 -0.00213 -0.00198 -0.00198 D42 3.14159 0.00551 0.00000 0.02515 0.02564 -3.11595 D43 1.45546 -0.01770 0.00000 0.00619 0.00623 1.46169 D44 0.00000 -0.01375 0.00000 -0.09454 -0.09409 -0.09409 D45 3.14159 0.00599 0.00000 -0.01131 -0.01140 3.13019 D46 -1.68614 -0.01146 0.00000 0.03503 0.03495 -1.65119 D47 3.14159 -0.00752 0.00000 -0.06570 -0.06537 3.07622 D48 0.00000 0.01222 0.00000 0.01752 0.01732 0.01732 D49 -0.13704 -0.00281 0.00000 0.00419 0.00411 -0.13292 D50 1.21607 0.03229 0.00000 0.10591 0.10577 1.32185 D51 -1.92552 0.01429 0.00000 0.03006 0.02949 -1.89603 Item Value Threshold Converged? Maximum Force 0.113318 0.000450 NO RMS Force 0.025919 0.000300 NO Maximum Displacement 0.142850 0.001800 NO RMS Displacement 0.030177 0.001200 NO Predicted change in Energy=-4.753584D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.587075 1.224462 -1.433371 2 1 0 1.684934 0.623024 -1.491400 3 1 0 3.503116 0.651419 -1.413380 4 6 0 2.590699 2.574326 -1.438035 5 1 0 3.509989 3.149841 -1.435605 6 1 0 1.693901 3.179802 -1.499743 7 6 0 1.774662 0.460517 0.059402 8 1 0 1.714798 -0.619188 0.051524 9 1 0 2.793337 0.839456 0.100009 10 6 0 0.668779 1.246258 0.093345 11 1 0 -0.323659 0.786600 0.098015 12 6 0 0.687251 2.682967 0.091094 13 1 0 -0.292668 3.168567 0.092325 14 6 0 1.814709 3.437058 0.056768 15 1 0 2.815486 3.024206 0.112396 16 1 0 1.788833 4.517563 0.045848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085796 0.000000 3 H 1.080698 1.820077 0.000000 4 C 1.349876 2.151938 2.128540 0.000000 5 H 2.135148 3.117489 2.498530 1.084581 0.000000 6 H 2.150702 2.556807 3.110215 1.083815 1.817467 7 C 1.863330 1.561873 2.278834 2.715957 3.532544 8 H 2.522861 1.981060 2.637891 3.631049 4.431686 9 H 1.594374 1.951405 1.682110 2.327319 2.865236 10 C 2.451775 1.983031 3.264586 2.793326 3.746170 11 H 3.318017 2.566601 4.116649 3.748185 4.757494 12 C 2.839112 2.782629 3.784141 2.444004 3.242936 13 H 3.794761 3.591502 4.796995 3.317971 4.098185 14 C 2.777164 3.214413 3.573770 1.892327 2.276762 15 H 2.383410 3.100965 2.903609 1.629956 1.701302 16 H 3.697268 4.188240 4.473833 2.573143 2.650990 6 7 8 9 10 6 H 0.000000 7 C 3.135597 0.000000 8 H 4.103558 1.081391 0.000000 9 H 3.040589 1.087632 1.814728 0.000000 10 C 2.706917 1.357026 2.139110 2.163164 0.000000 11 H 3.514369 2.123858 2.476632 3.117444 1.093727 12 C 1.947037 2.474420 3.458561 2.798966 1.436829 13 H 2.545833 3.407121 4.287035 3.866296 2.149338 14 C 1.582246 2.976812 4.057479 2.776169 2.472670 15 H 1.970065 2.767422 3.806512 2.184897 2.787438 16 H 2.046330 4.057094 5.137287 3.813192 3.458065 11 12 13 14 15 11 H 0.000000 12 C 2.148998 0.000000 13 H 2.382175 1.093640 0.000000 14 C 3.405766 1.356833 2.124710 0.000000 15 H 3.855037 2.155524 3.111569 1.084018 0.000000 16 H 4.287823 2.140391 2.480846 1.080870 1.813439 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.809173 1.206941 -0.304092 2 1 0 1.360017 0.458329 -0.865434 3 1 0 1.432079 1.899021 0.244473 4 6 0 -0.536250 1.315643 -0.317693 5 1 0 -1.057421 2.108141 0.208279 6 1 0 -1.188256 0.665655 -0.889584 7 6 0 1.447919 -0.369937 0.455814 8 1 0 2.521396 -0.496700 0.424417 9 1 0 1.126496 0.466741 1.071931 10 6 0 0.599290 -1.231566 -0.159771 11 1 0 1.000385 -2.078960 -0.723053 12 6 0 -0.831993 -1.105503 -0.163618 13 1 0 -1.372466 -1.868536 -0.730821 14 6 0 -1.517383 -0.108477 0.450526 15 1 0 -1.051152 0.644529 1.075591 16 1 0 -2.595619 -0.040823 0.417201 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8755854 4.4018544 2.6285029 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 148.9592283234 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: "\\icnas1.cc.ic.ac.uk\mas314\!THIS IS COMPUTATIONJAL TRANSITON SRUXHTERIER\Exercise1\Molecule_PM6_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001283 -0.000791 0.002148 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) = 0.287551794503 A.U. after 16 cycles NFock= 15 Conv=0.59D-08 -V/T= 1.0136 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 0.028034117 -0.014850094 -0.065112567 2 1 -0.006069269 -0.009506432 -0.080481694 3 1 0.009511854 -0.000215304 -0.012300402 4 6 0.029893744 0.019309928 -0.066374275 5 1 0.007507551 -0.001956752 -0.012083188 6 1 -0.005263048 0.006155523 -0.079246960 7 6 -0.005297991 -0.022749068 0.057994902 8 1 -0.000741877 -0.003150693 0.001289368 9 1 0.018884146 -0.008991895 0.064014899 10 6 -0.045938922 0.033380041 0.038850920 11 1 0.000370099 0.000073453 0.000192230 12 6 -0.046094692 -0.031118616 0.040055726 13 1 0.000225472 -0.000006805 0.000044768 14 6 -0.003256625 0.022429868 0.056006542 15 1 0.018486781 0.008759629 0.057507262 16 1 -0.000251341 0.002437216 -0.000357532 ------------------------------------------------------------------- Cartesian Forces: Max 0.080481694 RMS 0.032141218 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.090150288 RMS 0.019556907 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 --- -0.03238 0.00647 0.00954 0.01176 0.01409 Eigenvalues --- 0.01631 0.01678 0.01835 0.02116 0.02461 Eigenvalues --- 0.02592 0.02622 0.03610 0.04358 0.04523 Eigenvalues --- 0.05213 0.05814 0.06280 0.06663 0.06890 Eigenvalues --- 0.07124 0.07810 0.08765 0.09143 0.11077 Eigenvalues --- 0.11623 0.13781 0.14587 0.19307 0.20386 Eigenvalues --- 0.22596 0.25140 0.25471 0.26010 0.27663 Eigenvalues --- 0.27677 0.27978 0.29224 0.35157 0.69379 Eigenvalues --- 0.70484 0.79255 Eigenvectors required to have negative eigenvalues: D44 A29 D11 A13 A34 1 0.22389 -0.21976 0.21914 0.21447 0.21364 A12 D6 A6 D38 A15 1 -0.21001 -0.20701 0.19916 -0.19893 -0.19725 RFO step: Lambda0=8.824181047D-03 Lambda=-1.13110348D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.449 Iteration 1 RMS(Cart)= 0.02858861 RMS(Int)= 0.00082088 Iteration 2 RMS(Cart)= 0.00073347 RMS(Int)= 0.00037816 Iteration 3 RMS(Cart)= 0.00000064 RMS(Int)= 0.00037816 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05186 0.02789 0.00000 -0.00197 -0.00165 2.05021 R2 2.04222 -0.00521 0.00000 0.00002 -0.00016 2.04206 R3 2.55090 0.03726 0.00000 0.03264 0.03293 2.58383 R4 3.01293 0.05085 0.00000 0.09137 0.09180 3.10473 R5 2.95151 0.08626 0.00000 0.13620 0.13613 3.08764 R6 3.17873 0.02790 0.00000 0.06341 0.06319 3.24192 R7 2.04956 0.00530 0.00000 0.00222 0.00222 2.05178 R8 2.04811 0.02681 0.00000 -0.00443 -0.00430 2.04381 R9 3.08017 0.05861 0.00000 0.10649 0.10687 3.18704 R10 2.99001 0.09015 0.00000 0.13437 0.13412 3.12413 R11 2.04353 0.00318 0.00000 0.00094 0.00094 2.04447 R12 2.05533 0.03195 0.00000 0.00511 0.00498 2.06030 R13 2.56441 0.05189 0.00000 0.02815 0.02805 2.59245 R14 2.06684 -0.00037 0.00000 -0.00142 -0.00142 2.06542 R15 2.71521 -0.01124 0.00000 -0.03929 -0.03958 2.67563 R16 2.06668 -0.00020 0.00000 -0.00170 -0.00170 2.06498 R17 2.56404 0.04926 0.00000 0.02779 0.02757 2.59161 R18 2.04850 0.02626 0.00000 -0.00112 -0.00125 2.04725 R19 2.04255 0.00245 0.00000 0.00038 0.00038 2.04293 A1 1.99494 -0.00015 0.00000 0.01595 0.01593 2.01087 A2 2.16031 -0.00333 0.00000 0.00335 0.00339 2.16370 A3 1.59593 -0.00043 0.00000 0.05014 0.05003 1.64596 A4 2.12708 0.00380 0.00000 -0.02054 -0.02104 2.10605 A5 1.81775 -0.00102 0.00000 -0.01712 -0.01693 1.80082 A6 1.52762 0.00180 0.00000 -0.04804 -0.04765 1.47997 A7 2.13282 0.00176 0.00000 -0.01678 -0.01691 2.11591 A8 2.16111 -0.00424 0.00000 0.00332 0.00368 2.16479 A9 1.84740 -0.00800 0.00000 -0.03581 -0.03568 1.81172 A10 1.98781 0.00266 0.00000 0.01120 0.01004 1.99785 A11 1.30209 0.00942 0.00000 0.02588 0.02557 1.32766 A12 1.58488 -0.00248 0.00000 0.05187 0.05195 1.63683 A13 1.54244 0.00261 0.00000 -0.05125 -0.05105 1.49139 A14 1.66440 -0.00105 0.00000 -0.02124 -0.02102 1.64338 A15 1.62545 -0.02023 0.00000 0.02593 0.02562 1.65107 A16 1.48848 0.02862 0.00000 0.03559 0.03556 1.52404 A17 1.98230 -0.00251 0.00000 0.00325 0.00318 1.98548 A18 2.13315 -0.00523 0.00000 -0.01160 -0.01177 2.12138 A19 2.16590 0.00715 0.00000 0.00555 0.00472 2.17062 A20 1.49779 0.01737 0.00000 -0.02841 -0.02844 1.46935 A21 1.89934 0.01311 0.00000 -0.02815 -0.02818 1.87116 A22 2.09004 0.00007 0.00000 -0.00802 -0.00784 2.08220 A23 2.17542 -0.00032 0.00000 -0.00986 -0.01039 2.16503 A24 2.01740 0.00012 0.00000 0.01738 0.01753 2.03493 A25 2.01802 0.00098 0.00000 0.01794 0.01818 2.03620 A26 2.17299 -0.00204 0.00000 -0.01164 -0.01229 2.16069 A27 2.09185 0.00095 0.00000 -0.00679 -0.00655 2.08530 A28 1.44152 0.03351 0.00000 0.04682 0.04705 1.48857 A29 1.62988 -0.01902 0.00000 0.03818 0.03821 1.66809 A30 1.72214 -0.00366 0.00000 -0.03412 -0.03416 1.68798 A31 2.15817 0.00383 0.00000 -0.00229 -0.00420 2.15397 A32 2.13643 -0.00378 0.00000 -0.00955 -0.00970 2.12672 A33 1.98597 -0.00104 0.00000 0.00754 0.00785 1.99381 A34 1.49972 0.01793 0.00000 -0.03796 -0.03827 1.46145 D1 1.45581 -0.00320 0.00000 0.01494 0.01528 1.47109 D2 -1.72960 0.00517 0.00000 -0.01730 -0.01771 -1.74730 D3 0.15744 0.00280 0.00000 -0.00179 -0.00142 0.15602 D4 -3.07976 -0.00227 0.00000 0.04888 0.04896 -3.03080 D5 0.00039 0.00183 0.00000 0.00132 0.00128 0.00167 D6 1.78053 -0.00914 0.00000 0.04241 0.04247 1.82300 D7 0.01481 0.00659 0.00000 0.01521 0.01520 0.03001 D8 3.09496 0.01070 0.00000 -0.03234 -0.03248 3.06248 D9 -1.40809 -0.00027 0.00000 0.00874 0.00871 -1.39938 D10 1.43148 0.00032 0.00000 -0.00335 -0.00336 1.42812 D11 -1.77155 0.00443 0.00000 -0.05091 -0.05104 -1.82260 D12 0.00859 -0.00654 0.00000 -0.00982 -0.00985 -0.00127 D13 -0.22751 -0.00697 0.00000 -0.00749 -0.00777 -0.23528 D14 1.96186 -0.01083 0.00000 0.00885 0.00862 1.97047 D15 -2.22268 0.00099 0.00000 -0.00836 -0.00825 -2.23093 D16 -0.23219 -0.00422 0.00000 -0.00395 -0.00426 -0.23645 D17 1.93157 0.00451 0.00000 0.00037 0.00100 1.93257 D18 1.78334 -0.01442 0.00000 -0.00123 -0.00072 1.78262 D19 -1.41511 -0.01062 0.00000 -0.04611 -0.04635 -1.46147 D20 -0.13244 -0.00171 0.00000 0.00480 0.00456 -0.12788 D21 -1.99842 0.01286 0.00000 -0.01215 -0.01175 -2.01018 D22 2.19452 0.00817 0.00000 -0.00445 -0.00344 2.19107 D23 0.19438 0.00570 0.00000 0.00210 0.00205 0.19643 D24 -1.95548 -0.00193 0.00000 0.00759 0.00614 -1.94934 D25 0.20023 0.00364 0.00000 0.00012 0.00016 0.20038 D26 2.20198 -0.00162 0.00000 0.01065 0.01015 2.21213 D27 0.15764 0.00213 0.00000 -0.00232 -0.00216 0.15548 D28 -0.38736 0.01063 0.00000 0.02121 0.02083 -0.36654 D29 1.85478 -0.00834 0.00000 -0.01367 -0.01334 1.84144 D30 1.30978 0.00016 0.00000 0.00986 0.00965 1.31943 D31 -1.35071 -0.01887 0.00000 -0.06287 -0.06282 -1.41353 D32 -1.89571 -0.01037 0.00000 -0.03934 -0.03983 -1.93554 D33 1.61316 0.00901 0.00000 -0.01449 -0.01436 1.59879 D34 -1.49986 0.01427 0.00000 0.00737 0.00735 -1.49251 D35 -0.01654 -0.00792 0.00000 -0.01219 -0.01196 -0.02850 D36 -3.12955 -0.00265 0.00000 0.00968 0.00975 -3.11981 D37 -3.08890 0.00334 0.00000 0.04053 0.04060 -3.04829 D38 0.08127 0.00860 0.00000 0.06239 0.06231 0.14359 D39 3.11210 -0.00533 0.00000 -0.02268 -0.02270 3.08941 D40 -0.00187 -0.00055 0.00000 -0.00227 -0.00208 -0.00394 D41 -0.00198 -0.00027 0.00000 -0.00128 -0.00117 -0.00315 D42 -3.11595 0.00451 0.00000 0.01913 0.01945 -3.09650 D43 1.46169 -0.01279 0.00000 0.00370 0.00373 1.46542 D44 -0.09409 -0.01163 0.00000 -0.07407 -0.07372 -0.16781 D45 3.13019 0.00407 0.00000 -0.00686 -0.00696 3.12323 D46 -1.65119 -0.00782 0.00000 0.02456 0.02454 -1.62664 D47 3.07622 -0.00666 0.00000 -0.05320 -0.05291 3.02331 D48 0.01732 0.00904 0.00000 0.01400 0.01385 0.03117 D49 -0.13292 -0.00144 0.00000 0.00466 0.00456 -0.12836 D50 1.32185 0.02613 0.00000 0.08628 0.08611 1.40795 D51 -1.89603 0.01150 0.00000 0.02360 0.02324 -1.87279 Item Value Threshold Converged? Maximum Force 0.090150 0.000450 NO RMS Force 0.019557 0.000300 NO Maximum Displacement 0.145085 0.001800 NO RMS Displacement 0.028771 0.001200 NO Predicted change in Energy=-4.110522D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.592005 1.219523 -1.452115 2 1 0 1.696316 0.617210 -1.561758 3 1 0 3.517644 0.663835 -1.406019 4 6 0 2.599087 2.586780 -1.460961 5 1 0 3.530272 3.145023 -1.449969 6 1 0 1.712928 3.195957 -1.576519 7 6 0 1.773677 0.473180 0.063952 8 1 0 1.712097 -0.606864 0.050053 9 1 0 2.792589 0.854161 0.137089 10 6 0 0.648294 1.255560 0.122378 11 1 0 -0.335072 0.778545 0.128571 12 6 0 0.665966 2.671323 0.117624 13 1 0 -0.304355 3.173880 0.117449 14 6 0 1.813634 3.419753 0.058384 15 1 0 2.806466 2.998617 0.161290 16 1 0 1.789693 4.500397 0.039743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084925 0.000000 3 H 1.080611 1.828569 0.000000 4 C 1.367304 2.168954 2.131779 0.000000 5 H 2.141938 3.125017 2.481610 1.085753 0.000000 6 H 2.166690 2.578843 3.114115 1.081540 1.822456 7 C 1.877537 1.633910 2.288795 2.733855 3.537842 8 H 2.523180 2.023991 2.644773 3.642702 4.430856 9 H 1.642952 2.035691 1.715549 2.364989 2.882877 10 C 2.501667 2.083784 3.304437 2.843361 3.787894 11 H 3.355714 2.647599 4.148681 3.795473 4.799259 12 C 2.877748 2.846283 3.805728 2.497205 3.299392 13 H 3.830398 3.654994 4.819643 3.356492 4.142704 14 C 2.780015 3.239270 3.555729 1.902417 2.301619 15 H 2.411275 3.142042 2.900593 1.686509 1.772424 16 H 3.692355 4.201508 4.449186 2.563037 2.661934 6 7 8 9 10 6 H 0.000000 7 C 3.179363 0.000000 8 H 4.136083 1.081887 0.000000 9 H 3.096147 1.090265 1.819239 0.000000 10 C 2.790132 1.371867 2.146050 2.181591 0.000000 11 H 3.597988 2.131724 2.473141 3.128587 1.092973 12 C 2.059487 2.462060 3.441725 2.797318 1.415882 13 H 2.634282 3.408058 4.285399 3.869438 2.141849 14 C 1.653219 2.946849 4.027905 2.747146 2.458830 15 H 2.062704 2.730194 3.769550 2.144638 2.774431 16 H 2.078403 4.027322 5.107861 3.782898 3.440725 11 12 13 14 15 11 H 0.000000 12 C 2.141216 0.000000 13 H 2.395557 1.092742 0.000000 14 C 3.405560 1.371422 2.133031 0.000000 15 H 3.846953 2.165818 3.116063 1.083356 0.000000 16 H 4.286572 2.148102 2.480066 1.081070 1.817676 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.826385 1.221725 -0.302121 2 1 0 1.374265 0.510354 -0.911087 3 1 0 1.437735 1.895489 0.280986 4 6 0 -0.534896 1.349308 -0.314747 5 1 0 -1.031069 2.143093 0.235325 6 1 0 -1.193104 0.752495 -0.931436 7 6 0 1.432351 -0.386810 0.453238 8 1 0 2.505190 -0.520666 0.413506 9 1 0 1.115043 0.426526 1.106291 10 6 0 0.576320 -1.263558 -0.163643 11 1 0 0.987209 -2.102595 -0.730898 12 6 0 -0.832827 -1.125660 -0.167092 13 1 0 -1.396706 -1.866830 -0.738752 14 6 0 -1.500484 -0.099763 0.451427 15 1 0 -1.021977 0.606682 1.118980 16 1 0 -2.577680 -0.016006 0.414712 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7033553 4.4390425 2.5998277 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 148.2577671751 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: "\\icnas1.cc.ic.ac.uk\mas314\!THIS IS COMPUTATIONJAL TRANSITON SRUXHTERIER\Exercise1\Molecule_PM6_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.003886 -0.000542 0.004275 Ang= -0.66 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) = 0.245546785507 A.U. after 16 cycles NFock= 15 Conv=0.35D-08 -V/T= 1.0116 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 0.016021713 -0.010032149 -0.047136844 2 1 -0.003514220 -0.006162865 -0.067447634 3 1 0.007990674 -0.000865747 -0.011726394 4 6 0.018773872 0.015558325 -0.047353051 5 1 0.004993746 -0.001963452 -0.010212066 6 1 -0.003976081 0.004071798 -0.065966488 7 6 -0.003649856 -0.011041857 0.041509034 8 1 -0.000411824 -0.001900142 0.000491449 9 1 0.012527652 -0.007725027 0.057691415 10 6 -0.030157828 0.018577981 0.029744091 11 1 0.000339306 -0.000316479 0.000295701 12 6 -0.030717357 -0.017226322 0.030175794 13 1 0.000242613 0.000335551 0.000067868 14 6 -0.002061422 0.009955478 0.039464846 15 1 0.013642391 0.007283278 0.051386379 16 1 -0.000043379 0.001451628 -0.000984100 ------------------------------------------------------------------- Cartesian Forces: Max 0.067447634 RMS 0.024569732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.069903298 RMS 0.014500776 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 --- -0.03527 0.00645 0.00954 0.01179 0.01417 Eigenvalues --- 0.01630 0.01680 0.01837 0.02114 0.02455 Eigenvalues --- 0.02594 0.02621 0.03581 0.04358 0.04584 Eigenvalues --- 0.05173 0.05788 0.06163 0.06616 0.06871 Eigenvalues --- 0.07021 0.07786 0.08764 0.09135 0.11080 Eigenvalues --- 0.11608 0.13740 0.14352 0.19242 0.20299 Eigenvalues --- 0.22544 0.24922 0.25436 0.25899 0.27619 Eigenvalues --- 0.27674 0.27968 0.29205 0.35028 0.69099 Eigenvalues --- 0.70415 0.77968 Eigenvectors required to have negative eigenvalues: D11 D44 A13 A29 A12 1 -0.22652 -0.22339 -0.22006 0.21810 0.21726 D6 A34 A6 D8 D38 1 0.21615 -0.21531 -0.20272 -0.20256 0.19824 RFO step: Lambda0=7.486106950D-04 Lambda=-8.41006220D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.473 Iteration 1 RMS(Cart)= 0.02737964 RMS(Int)= 0.00049825 Iteration 2 RMS(Cart)= 0.00052378 RMS(Int)= 0.00013281 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00013281 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05021 0.01774 0.00000 -0.00555 -0.00547 2.04474 R2 2.04206 -0.00326 0.00000 0.00047 0.00022 2.04228 R3 2.58383 0.02490 0.00000 0.01191 0.01209 2.59592 R4 3.10473 0.04113 0.00000 0.11408 0.11418 3.21891 R5 3.08764 0.06743 0.00000 0.15664 0.15659 3.24424 R6 3.24192 0.02319 0.00000 0.07192 0.07204 3.31396 R7 2.05178 0.00317 0.00000 -0.00119 -0.00119 2.05058 R8 2.04381 0.01722 0.00000 -0.00552 -0.00548 2.03834 R9 3.18704 0.04770 0.00000 0.13050 0.13064 3.31768 R10 3.12413 0.06990 0.00000 0.15548 0.15538 3.27952 R11 2.04447 0.00191 0.00000 0.00003 0.00003 2.04450 R12 2.06030 0.02057 0.00000 0.00181 0.00188 2.06219 R13 2.59245 0.03376 0.00000 0.00709 0.00705 2.59950 R14 2.06542 -0.00017 0.00000 -0.00092 -0.00092 2.06450 R15 2.67563 -0.00542 0.00000 -0.00197 -0.00215 2.67348 R16 2.06498 -0.00006 0.00000 -0.00113 -0.00113 2.06385 R17 2.59161 0.03237 0.00000 0.00746 0.00731 2.59892 R18 2.04725 0.01669 0.00000 -0.00257 -0.00263 2.04462 R19 2.04293 0.00147 0.00000 0.00002 0.00002 2.04295 A1 2.01087 -0.00015 0.00000 0.00354 0.00360 2.01447 A2 2.16370 -0.00186 0.00000 0.00006 0.00013 2.16383 A3 1.64596 0.00101 0.00000 0.02379 0.02371 1.66966 A4 2.10605 0.00235 0.00000 -0.00418 -0.00434 2.10170 A5 1.80082 -0.00076 0.00000 -0.00709 -0.00686 1.79395 A6 1.47997 0.00009 0.00000 -0.02068 -0.02060 1.45936 A7 2.11591 0.00094 0.00000 -0.00465 -0.00468 2.11123 A8 2.16479 -0.00268 0.00000 -0.00103 -0.00093 2.16386 A9 1.81172 -0.00607 0.00000 -0.01979 -0.01959 1.79213 A10 1.99785 0.00184 0.00000 0.00387 0.00363 2.00148 A11 1.32766 0.00684 0.00000 0.01422 0.01408 1.34174 A12 1.63683 -0.00022 0.00000 0.02478 0.02476 1.66158 A13 1.49139 0.00051 0.00000 -0.02310 -0.02303 1.46836 A14 1.64338 -0.00082 0.00000 -0.00779 -0.00768 1.63570 A15 1.65107 -0.01355 0.00000 -0.00057 -0.00068 1.65040 A16 1.52404 0.02022 0.00000 0.02711 0.02706 1.55110 A17 1.98548 -0.00209 0.00000 -0.00156 -0.00167 1.98381 A18 2.12138 -0.00395 0.00000 -0.00576 -0.00585 2.11553 A19 2.17062 0.00523 0.00000 0.00495 0.00491 2.17553 A20 1.46935 0.01141 0.00000 -0.00302 -0.00294 1.46641 A21 1.87116 0.00800 0.00000 -0.01030 -0.01017 1.86099 A22 2.08220 -0.00006 0.00000 -0.00167 -0.00159 2.08062 A23 2.16503 -0.00073 0.00000 -0.00466 -0.00488 2.16015 A24 2.03493 0.00062 0.00000 0.00580 0.00587 2.04080 A25 2.03620 0.00125 0.00000 0.00614 0.00628 2.04248 A26 2.16069 -0.00205 0.00000 -0.00569 -0.00603 2.15466 A27 2.08530 0.00064 0.00000 -0.00089 -0.00075 2.08455 A28 1.48857 0.02389 0.00000 0.03337 0.03344 1.52201 A29 1.66809 -0.01189 0.00000 0.01124 0.01122 1.67931 A30 1.68798 -0.00307 0.00000 -0.01574 -0.01574 1.67224 A31 2.15397 0.00222 0.00000 -0.00195 -0.00251 2.15146 A32 2.12672 -0.00288 0.00000 -0.00505 -0.00510 2.12162 A33 1.99381 -0.00080 0.00000 0.00258 0.00263 1.99644 A34 1.46145 0.01102 0.00000 -0.01214 -0.01218 1.44927 D1 1.47109 -0.00255 0.00000 -0.00197 -0.00205 1.46904 D2 -1.74730 0.00257 0.00000 -0.01068 -0.01084 -1.75814 D3 0.15602 0.00179 0.00000 -0.00190 -0.00172 0.15430 D4 -3.03080 0.00004 0.00000 0.02303 0.02309 -3.00770 D5 0.00167 0.00135 0.00000 0.00218 0.00216 0.00383 D6 1.82300 -0.00469 0.00000 0.01842 0.01852 1.84152 D7 0.03001 0.00530 0.00000 0.01420 0.01423 0.04424 D8 3.06248 0.00661 0.00000 -0.00664 -0.00670 3.05577 D9 -1.39938 0.00058 0.00000 0.00960 0.00965 -1.38972 D10 1.42812 0.00010 0.00000 -0.00199 -0.00203 1.42609 D11 -1.82260 0.00141 0.00000 -0.02284 -0.02296 -1.84556 D12 -0.00127 -0.00462 0.00000 -0.00660 -0.00661 -0.00787 D13 -0.23528 -0.00529 0.00000 -0.00867 -0.00874 -0.24402 D14 1.97047 -0.00712 0.00000 -0.00225 -0.00218 1.96830 D15 -2.23093 0.00054 0.00000 -0.00270 -0.00271 -2.23364 D16 -0.23645 -0.00324 0.00000 -0.00528 -0.00538 -0.24184 D17 1.93257 0.00335 0.00000 0.00146 0.00155 1.93412 D18 1.78262 -0.00940 0.00000 -0.00189 -0.00179 1.78082 D19 -1.46147 -0.00820 0.00000 -0.02193 -0.02199 -1.48346 D20 -0.12788 -0.00085 0.00000 0.00475 0.00457 -0.12331 D21 -2.01018 0.00844 0.00000 0.00023 0.00022 -2.00996 D22 2.19107 0.00559 0.00000 0.00014 0.00035 2.19143 D23 0.19643 0.00391 0.00000 0.00271 0.00259 0.19902 D24 -1.94934 -0.00165 0.00000 0.00122 0.00086 -1.94848 D25 0.20038 0.00249 0.00000 0.00096 0.00091 0.20129 D26 2.21213 -0.00092 0.00000 0.00300 0.00288 2.21501 D27 0.15548 0.00121 0.00000 -0.00299 -0.00287 0.15260 D28 -0.36654 0.00780 0.00000 0.01599 0.01571 -0.35083 D29 1.84144 -0.00610 0.00000 -0.01203 -0.01184 1.82959 D30 1.31943 0.00049 0.00000 0.00695 0.00674 1.32616 D31 -1.41353 -0.01449 0.00000 -0.03591 -0.03578 -1.44931 D32 -1.93554 -0.00789 0.00000 -0.01692 -0.01720 -1.95274 D33 1.59879 0.00603 0.00000 0.00128 0.00128 1.60007 D34 -1.49251 0.01033 0.00000 0.01420 0.01416 -1.47835 D35 -0.02850 -0.00544 0.00000 -0.00624 -0.00618 -0.03469 D36 -3.11981 -0.00113 0.00000 0.00667 0.00670 -3.11311 D37 -3.04829 0.00339 0.00000 0.01907 0.01914 -3.02916 D38 0.14359 0.00770 0.00000 0.03199 0.03202 0.17561 D39 3.08941 -0.00439 0.00000 -0.01354 -0.01353 3.07587 D40 -0.00394 -0.00051 0.00000 -0.00269 -0.00262 -0.00657 D41 -0.00315 -0.00018 0.00000 -0.00076 -0.00073 -0.00388 D42 -3.09650 0.00370 0.00000 0.01009 0.01018 -3.08631 D43 1.46542 -0.00878 0.00000 -0.00482 -0.00482 1.46061 D44 -0.16781 -0.01010 0.00000 -0.04026 -0.04018 -0.20800 D45 3.12323 0.00242 0.00000 -0.00264 -0.00272 3.12052 D46 -1.62664 -0.00481 0.00000 0.00615 0.00616 -1.62048 D47 3.02331 -0.00613 0.00000 -0.02929 -0.02920 2.99410 D48 0.03117 0.00639 0.00000 0.00832 0.00826 0.03943 D49 -0.12836 -0.00059 0.00000 0.00509 0.00495 -0.12341 D50 1.40795 0.02044 0.00000 0.05238 0.05224 1.46019 D51 -1.87279 0.00860 0.00000 0.01679 0.01664 -1.85615 Item Value Threshold Converged? Maximum Force 0.069903 0.000450 NO RMS Force 0.014501 0.000300 NO Maximum Displacement 0.135821 0.001800 NO RMS Displacement 0.027599 0.001200 NO Predicted change in Energy=-3.420826D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.605355 1.219062 -1.485019 2 1 0 1.716489 0.619386 -1.630242 3 1 0 3.530521 0.665922 -1.407044 4 6 0 2.615126 2.592679 -1.496728 5 1 0 3.548999 3.144605 -1.469386 6 1 0 1.737068 3.200527 -1.648392 7 6 0 1.765683 0.476791 0.079894 8 1 0 1.702956 -0.603146 0.062096 9 1 0 2.785449 0.854885 0.169196 10 6 0 0.633891 1.255488 0.150186 11 1 0 -0.346044 0.772557 0.155582 12 6 0 0.651011 2.670113 0.143131 13 1 0 -0.315797 3.178097 0.139809 14 6 0 1.805605 3.413988 0.072511 15 1 0 2.792923 2.991351 0.203780 16 1 0 1.782007 4.494573 0.049818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082028 0.000000 3 H 1.080729 1.828304 0.000000 4 C 1.373701 2.172386 2.135037 0.000000 5 H 2.144393 3.124212 2.479535 1.085122 0.000000 6 H 2.169520 2.581287 3.114313 1.078641 1.821611 7 C 1.924829 1.716776 2.315471 2.772052 3.563385 8 H 2.555060 2.087768 2.666252 3.670870 4.449601 9 H 1.703375 2.106209 1.753674 2.413346 2.917323 10 C 2.561619 2.178663 3.341111 2.902705 3.832705 11 H 3.406126 2.732521 4.181020 3.848570 4.841331 12 C 2.928460 2.913002 3.835544 2.559859 3.350177 13 H 3.874404 3.716217 4.847467 3.407532 4.186559 14 C 2.807703 3.273700 3.565990 1.947404 2.342954 15 H 2.455246 3.185682 2.923427 1.755642 1.842450 16 H 3.709797 4.224212 4.454022 2.589033 2.693075 6 7 8 9 10 6 H 0.000000 7 C 3.225915 0.000000 8 H 4.170715 1.081904 0.000000 9 H 3.147184 1.091262 1.819098 0.000000 10 C 2.869679 1.375596 2.145969 2.188618 0.000000 11 H 3.672698 2.133681 2.469757 3.132605 1.092485 12 C 2.161114 2.461128 3.439096 2.802063 1.414746 13 H 2.722576 3.410748 4.287097 3.875036 2.144397 14 C 1.735445 2.937478 4.018459 2.741979 2.457248 15 H 2.142225 2.719114 3.758792 2.136759 2.770833 16 H 2.135531 4.017927 5.098347 3.777363 3.438010 11 12 13 14 15 11 H 0.000000 12 C 2.143593 0.000000 13 H 2.405781 1.092143 0.000000 14 C 3.407881 1.375291 2.135538 0.000000 15 H 3.844280 2.166716 3.114981 1.081967 0.000000 16 H 4.288728 2.148607 2.478304 1.081080 1.818057 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.871870 1.231247 -0.297238 2 1 0 1.396969 0.540400 -0.943602 3 1 0 1.499834 1.853996 0.323907 4 6 0 -0.490205 1.409215 -0.308785 5 1 0 -0.954812 2.200361 0.270626 6 1 0 -1.162575 0.874284 -0.960885 7 6 0 1.413059 -0.456176 0.454216 8 1 0 2.480938 -0.623735 0.408647 9 1 0 1.124201 0.345635 1.135768 10 6 0 0.530958 -1.304582 -0.173772 11 1 0 0.920356 -2.143621 -0.755069 12 6 0 -0.871515 -1.118674 -0.177423 13 1 0 -1.464129 -1.824339 -0.763617 14 6 0 -1.499059 -0.071028 0.455071 15 1 0 -0.999034 0.584855 1.155388 16 1 0 -2.572403 0.052154 0.416422 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5124026 4.4212314 2.5459280 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 147.3155890122 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: "\\icnas1.cc.ic.ac.uk\mas314\!THIS IS COMPUTATIONJAL TRANSITON SRUXHTERIER\Exercise1\Molecule_PM6_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999837 -0.007155 0.000156 0.016604 Ang= -2.07 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) = 0.210342867759 A.U. after 15 cycles NFock= 14 Conv=0.82D-08 -V/T= 1.0100 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 0.012026216 0.002695823 -0.039142363 2 1 -0.001549500 -0.003759260 -0.053496001 3 1 0.006434461 -0.000957419 -0.010158746 4 6 0.014224314 0.002114017 -0.038615899 5 1 0.003308417 -0.001546066 -0.007571503 6 1 -0.002496048 0.002444031 -0.052077396 7 6 -0.009070787 -0.004473701 0.035516855 8 1 -0.000185359 -0.001187004 -0.000178142 9 1 0.007000291 -0.006511278 0.047976637 10 6 -0.015559356 0.006322490 0.021781199 11 1 0.000335119 -0.000188296 0.000253110 12 6 -0.016244933 -0.005561496 0.021818951 13 1 0.000253504 0.000184698 -0.000081427 14 6 -0.008238918 0.003611213 0.033713468 15 1 0.009613688 0.005965794 0.041740081 16 1 0.000148888 0.000846453 -0.001478825 ------------------------------------------------------------------- Cartesian Forces: Max 0.053496001 RMS 0.019136337 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.055456677 RMS 0.010910176 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 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03623 0.00642 0.00952 0.01180 0.01416 Eigenvalues --- 0.01629 0.01677 0.01837 0.02109 0.02454 Eigenvalues --- 0.02569 0.02620 0.03597 0.04337 0.04643 Eigenvalues --- 0.05088 0.05484 0.05824 0.06584 0.06846 Eigenvalues --- 0.06923 0.07791 0.08624 0.09077 0.11066 Eigenvalues --- 0.11595 0.13377 0.13828 0.19173 0.20178 Eigenvalues --- 0.22268 0.23990 0.25390 0.25758 0.27532 Eigenvalues --- 0.27673 0.27956 0.29179 0.34787 0.68802 Eigenvalues --- 0.70363 0.78016 Eigenvectors required to have negative eigenvalues: D11 A29 A13 A34 D6 1 -0.21705 0.20955 -0.20825 -0.20812 0.20613 A12 D44 D8 A6 A15 1 0.20569 -0.20181 -0.19902 -0.19328 0.18997 RFO step: Lambda0=1.381022336D-02 Lambda=-6.69845155D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.452 Iteration 1 RMS(Cart)= 0.02826271 RMS(Int)= 0.00097138 Iteration 2 RMS(Cart)= 0.00085565 RMS(Int)= 0.00051975 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00051975 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04474 0.01248 0.00000 -0.00202 -0.00167 2.04307 R2 2.04228 -0.00256 0.00000 0.00124 0.00108 2.04336 R3 2.59592 0.00929 0.00000 0.02592 0.02608 2.62200 R4 3.21891 0.03386 0.00000 0.07796 0.07850 3.29741 R5 3.24424 0.05372 0.00000 0.11962 0.11948 3.36371 R6 3.31396 0.01966 0.00000 0.05341 0.05308 3.36704 R7 2.05058 0.00187 0.00000 0.00295 0.00295 2.05353 R8 2.03834 0.01238 0.00000 -0.00430 -0.00421 2.03413 R9 3.31768 0.03919 0.00000 0.09126 0.09178 3.40946 R10 3.27952 0.05546 0.00000 0.11564 0.11525 3.39476 R11 2.04450 0.00120 0.00000 0.00106 0.00106 2.04557 R12 2.06219 0.01435 0.00000 -0.00271 -0.00294 2.05925 R13 2.59950 0.01699 0.00000 0.02243 0.02238 2.62188 R14 2.06450 -0.00022 0.00000 -0.00181 -0.00181 2.06269 R15 2.67348 -0.00121 0.00000 -0.03122 -0.03138 2.64210 R16 2.06385 -0.00014 0.00000 -0.00212 -0.00212 2.06173 R17 2.59892 0.01624 0.00000 0.02301 0.02288 2.62181 R18 2.04462 0.01192 0.00000 -0.00191 -0.00201 2.04261 R19 2.04295 0.00087 0.00000 0.00043 0.00043 2.04337 A1 2.01447 -0.00047 0.00000 0.01579 0.01564 2.03011 A2 2.16383 -0.00103 0.00000 0.00337 0.00276 2.16659 A3 1.66966 0.00031 0.00000 0.06586 0.06573 1.73539 A4 2.10170 0.00180 0.00000 -0.02322 -0.02382 2.07788 A5 1.79395 -0.00019 0.00000 -0.01571 -0.01555 1.77840 A6 1.45936 0.00038 0.00000 -0.06495 -0.06442 1.39495 A7 2.11123 0.00073 0.00000 -0.02064 -0.02090 2.09033 A8 2.16386 -0.00180 0.00000 0.00593 0.00584 2.16971 A9 1.79213 -0.00420 0.00000 -0.03392 -0.03392 1.75821 A10 2.00148 0.00115 0.00000 0.00756 0.00590 2.00738 A11 1.34174 0.00496 0.00000 0.02006 0.01972 1.36146 A12 1.66158 -0.00043 0.00000 0.07183 0.07188 1.73347 A13 1.46836 0.00068 0.00000 -0.07109 -0.07080 1.39755 A14 1.63570 -0.00044 0.00000 -0.02609 -0.02591 1.60979 A15 1.65040 -0.01035 0.00000 0.04377 0.04340 1.69380 A16 1.55110 0.01473 0.00000 0.03090 0.03092 1.58202 A17 1.98381 -0.00155 0.00000 0.00059 0.00062 1.98443 A18 2.11553 -0.00277 0.00000 -0.01145 -0.01157 2.10396 A19 2.17553 0.00364 0.00000 0.00373 0.00227 2.17780 A20 1.46641 0.00895 0.00000 -0.04548 -0.04560 1.42081 A21 1.86099 0.00591 0.00000 -0.04335 -0.04334 1.81765 A22 2.08062 -0.00003 0.00000 -0.00553 -0.00532 2.07529 A23 2.16015 -0.00057 0.00000 -0.01568 -0.01634 2.14380 A24 2.04080 0.00041 0.00000 0.01984 0.02000 2.06080 A25 2.04248 0.00092 0.00000 0.02051 0.02075 2.06323 A26 2.15466 -0.00164 0.00000 -0.01766 -0.01841 2.13625 A27 2.08455 0.00056 0.00000 -0.00417 -0.00397 2.08058 A28 1.52201 0.01747 0.00000 0.04282 0.04304 1.56505 A29 1.67931 -0.00892 0.00000 0.05896 0.05897 1.73828 A30 1.67224 -0.00232 0.00000 -0.04147 -0.04156 1.63068 A31 2.15146 0.00113 0.00000 -0.00518 -0.00781 2.14365 A32 2.12162 -0.00193 0.00000 -0.00950 -0.00971 2.11191 A33 1.99644 -0.00048 0.00000 0.00342 0.00390 2.00034 A34 1.44927 0.00832 0.00000 -0.05970 -0.06005 1.38922 D1 1.46904 -0.00266 0.00000 0.02459 0.02512 1.49416 D2 -1.75814 0.00141 0.00000 -0.03094 -0.03161 -1.78975 D3 0.15430 0.00106 0.00000 -0.00004 0.00043 0.15473 D4 -3.00770 0.00007 0.00000 0.06907 0.06912 -2.93858 D5 0.00383 0.00104 0.00000 -0.00038 -0.00045 0.00338 D6 1.84152 -0.00345 0.00000 0.06797 0.06791 1.90943 D7 0.04424 0.00422 0.00000 0.01280 0.01282 0.05706 D8 3.05577 0.00519 0.00000 -0.05665 -0.05676 2.99902 D9 -1.38972 0.00070 0.00000 0.01170 0.01161 -1.37812 D10 1.42609 0.00025 0.00000 -0.00464 -0.00465 1.42144 D11 -1.84556 0.00122 0.00000 -0.07409 -0.07423 -1.91978 D12 -0.00787 -0.00327 0.00000 -0.00574 -0.00586 -0.01373 D13 -0.24402 -0.00386 0.00000 -0.00882 -0.00935 -0.25337 D14 1.96830 -0.00490 0.00000 0.01371 0.01320 1.98149 D15 -2.23364 0.00038 0.00000 -0.00772 -0.00757 -2.24121 D16 -0.24184 -0.00234 0.00000 -0.00548 -0.00598 -0.24782 D17 1.93412 0.00222 0.00000 0.00220 0.00290 1.93702 D18 1.78082 -0.00657 0.00000 0.01460 0.01551 1.79634 D19 -1.48346 -0.00566 0.00000 -0.05283 -0.05292 -1.53638 D20 -0.12331 -0.00040 0.00000 0.00155 0.00128 -0.12203 D21 -2.00996 0.00593 0.00000 -0.01699 -0.01614 -2.02610 D22 2.19143 0.00395 0.00000 -0.00297 -0.00160 2.18983 D23 0.19902 0.00270 0.00000 0.00478 0.00501 0.20403 D24 -1.94848 -0.00104 0.00000 0.00348 0.00157 -1.94690 D25 0.20129 0.00169 0.00000 0.00323 0.00349 0.20478 D26 2.21501 -0.00066 0.00000 0.00941 0.00867 2.22368 D27 0.15260 0.00064 0.00000 -0.00084 -0.00068 0.15192 D28 -0.35083 0.00566 0.00000 0.01916 0.01881 -0.33202 D29 1.82959 -0.00469 0.00000 -0.00979 -0.00956 1.82004 D30 1.32616 0.00033 0.00000 0.01022 0.00993 1.33610 D31 -1.44931 -0.01051 0.00000 -0.06929 -0.06936 -1.51867 D32 -1.95274 -0.00550 0.00000 -0.04929 -0.04987 -2.00261 D33 1.60007 0.00462 0.00000 -0.02199 -0.02180 1.57827 D34 -1.47835 0.00815 0.00000 0.00400 0.00386 -1.47449 D35 -0.03469 -0.00374 0.00000 -0.00998 -0.00976 -0.04445 D36 -3.11311 -0.00021 0.00000 0.01601 0.01590 -3.09720 D37 -3.02916 0.00236 0.00000 0.05277 0.05288 -2.97628 D38 0.17561 0.00588 0.00000 0.07876 0.07854 0.25415 D39 3.07587 -0.00362 0.00000 -0.02718 -0.02704 3.04883 D40 -0.00657 -0.00047 0.00000 -0.00084 -0.00052 -0.00709 D41 -0.00388 -0.00015 0.00000 -0.00092 -0.00074 -0.00462 D42 -3.08631 0.00300 0.00000 0.02542 0.02578 -3.06054 D43 1.46061 -0.00678 0.00000 0.00813 0.00836 1.46897 D44 -0.20800 -0.00756 0.00000 -0.09035 -0.08974 -0.29774 D45 3.12052 0.00118 0.00000 -0.01438 -0.01433 3.10618 D46 -1.62048 -0.00357 0.00000 0.03429 0.03435 -1.58613 D47 2.99410 -0.00435 0.00000 -0.06418 -0.06376 2.93035 D48 0.03943 0.00440 0.00000 0.01179 0.01165 0.05109 D49 -0.12341 -0.00020 0.00000 0.00171 0.00161 -0.12180 D50 1.46019 0.01507 0.00000 0.09133 0.09109 1.55128 D51 -1.85615 0.00673 0.00000 0.01911 0.01884 -1.83731 Item Value Threshold Converged? Maximum Force 0.055457 0.000450 NO RMS Force 0.010910 0.000300 NO Maximum Displacement 0.138467 0.001800 NO RMS Displacement 0.028485 0.001200 NO Predicted change in Energy=-2.150368D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.597781 1.217464 -1.489439 2 1 0 1.723562 0.616225 -1.697100 3 1 0 3.533929 0.684984 -1.393014 4 6 0 2.610207 2.604826 -1.504841 5 1 0 3.557584 3.136246 -1.474109 6 1 0 1.751773 3.216989 -1.721666 7 6 0 1.770235 0.495168 0.078166 8 1 0 1.711228 -0.585279 0.048355 9 1 0 2.782861 0.874999 0.211500 10 6 0 0.618062 1.261880 0.176358 11 1 0 -0.351081 0.759709 0.180694 12 6 0 0.634725 2.659887 0.166516 13 1 0 -0.320444 3.187070 0.159163 14 6 0 1.811020 3.388597 0.065568 15 1 0 2.784498 2.958999 0.255656 16 1 0 1.795301 4.469115 0.027387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081144 0.000000 3 H 1.081298 1.837016 0.000000 4 C 1.387503 2.185781 2.133439 0.000000 5 H 2.145502 3.124719 2.452717 1.086680 0.000000 6 H 2.183520 2.601033 3.113702 1.076413 1.824488 7 C 1.914139 1.780001 2.304565 2.768054 3.546755 8 H 2.529954 2.119051 2.648274 3.660239 4.424554 9 H 1.744915 2.198143 1.781762 2.442936 2.924844 10 C 2.587691 2.269107 3.361253 2.932333 3.857212 11 H 3.419747 2.801935 4.192308 3.874882 4.864562 12 C 2.945566 2.972404 3.838979 2.588242 3.385510 13 H 3.887579 3.772654 4.850348 3.420034 4.208237 14 C 2.784036 3.286441 3.522130 1.928517 2.341959 15 H 2.472481 3.229154 2.907045 1.804208 1.902936 16 H 3.676678 4.221820 4.400002 2.547031 2.671455 6 7 8 9 10 6 H 0.000000 7 C 3.263135 0.000000 8 H 4.194265 1.082467 0.000000 9 H 3.207053 1.089706 1.818633 0.000000 10 C 2.951313 1.387441 2.150208 2.199379 0.000000 11 H 3.752225 2.140205 2.465690 3.136213 1.091527 12 C 2.263491 2.446058 3.421100 2.793266 1.398141 13 H 2.798659 3.409375 4.286092 3.870260 2.141832 14 C 1.796431 2.893744 3.975166 2.698879 2.440973 15 H 2.245636 2.670337 3.709015 2.084469 2.753171 16 H 2.151488 3.974351 5.055136 3.731868 3.419714 11 12 13 14 15 11 H 0.000000 12 C 2.140721 0.000000 13 H 2.427650 1.091019 0.000000 14 C 3.405728 1.387400 2.143015 0.000000 15 H 3.830712 2.172312 3.114802 1.080901 0.000000 16 H 4.288373 2.153973 2.477373 1.081307 1.819634 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.874889 1.233830 -0.296473 2 1 0 1.405769 0.596668 -0.990060 3 1 0 1.483708 1.850562 0.350202 4 6 0 -0.500075 1.419701 -0.305945 5 1 0 -0.941413 2.212761 0.291677 6 1 0 -1.171620 0.946391 -1.001409 7 6 0 1.395949 -0.450188 0.449523 8 1 0 2.465294 -0.608695 0.393734 9 1 0 1.103432 0.314351 1.168811 10 6 0 0.519678 -1.326457 -0.174412 11 1 0 0.927290 -2.154296 -0.757477 12 6 0 -0.865879 -1.139310 -0.176931 13 1 0 -1.477958 -1.825332 -0.764346 14 6 0 -1.471712 -0.062564 0.454310 15 1 0 -0.968630 0.539589 1.197725 16 1 0 -2.542967 0.077924 0.410708 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5086853 4.4081402 2.5478809 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 147.0790946935 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: "\\icnas1.cc.ic.ac.uk\mas314\!THIS IS COMPUTATIONJAL TRANSITON SRUXHTERIER\Exercise1\Molecule_PM6_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001837 -0.000954 0.000446 Ang= -0.24 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.187368935862 A.U. after 16 cycles NFock= 15 Conv=0.27D-08 -V/T= 1.0089 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 0.000614071 -0.006517972 -0.021505729 2 1 -0.000070103 -0.001869080 -0.047396679 3 1 0.005599293 -0.001841648 -0.010536996 4 6 0.003494206 0.012006582 -0.019724513 5 1 0.001950113 -0.001156500 -0.007060447 6 1 -0.002256049 0.001041422 -0.046390671 7 6 0.001093219 0.000127436 0.018516429 8 1 0.000014903 -0.000624913 -0.000496770 9 1 0.004915629 -0.005462761 0.045957411 10 6 -0.012688314 0.005731752 0.016393126 11 1 0.000187517 -0.000236511 0.000733640 12 6 -0.013786449 -0.005259934 0.015869700 13 1 0.000146509 0.000218247 0.000391594 14 6 0.002885555 -0.002077512 0.016734207 15 1 0.007651782 0.005421564 0.039957168 16 1 0.000248119 0.000499827 -0.001441470 ------------------------------------------------------------------- Cartesian Forces: Max 0.047396679 RMS 0.015195359 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040458088 RMS 0.008047893 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 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.07065 0.00639 0.00953 0.01179 0.01413 Eigenvalues --- 0.01626 0.01678 0.01836 0.02108 0.02442 Eigenvalues --- 0.02587 0.02614 0.03515 0.04322 0.04640 Eigenvalues --- 0.05045 0.05626 0.05740 0.06534 0.06783 Eigenvalues --- 0.06880 0.07713 0.08648 0.09047 0.11032 Eigenvalues --- 0.11556 0.13519 0.13856 0.19037 0.20021 Eigenvalues --- 0.22276 0.24037 0.25369 0.25750 0.27528 Eigenvalues --- 0.27657 0.27943 0.29153 0.34687 0.68678 Eigenvalues --- 0.70226 0.77339 Eigenvectors required to have negative eigenvalues: D11 A29 A34 A13 D6 1 -0.22944 0.22610 -0.22521 -0.22326 0.22313 A12 D8 A6 D44 A3 1 0.22241 -0.20509 -0.20203 -0.19979 0.19974 RFO step: Lambda0=5.439658681D-05 Lambda=-4.73790549D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.475 Iteration 1 RMS(Cart)= 0.02450647 RMS(Int)= 0.00033058 Iteration 2 RMS(Cart)= 0.00035290 RMS(Int)= 0.00007902 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00007902 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04307 0.00599 0.00000 -0.00886 -0.00891 2.03416 R2 2.04336 -0.00063 0.00000 0.00102 0.00080 2.04416 R3 2.62200 0.01240 0.00000 -0.00460 -0.00462 2.61738 R4 3.29741 0.02646 0.00000 0.12310 0.12311 3.42052 R5 3.36371 0.03994 0.00000 0.15499 0.15494 3.51865 R6 3.36704 0.01572 0.00000 0.08021 0.08042 3.44746 R7 2.05353 0.00093 0.00000 -0.00297 -0.00297 2.05056 R8 2.03413 0.00621 0.00000 -0.00576 -0.00578 2.02835 R9 3.40946 0.03067 0.00000 0.13588 0.13589 3.54535 R10 3.39476 0.04046 0.00000 0.15292 0.15290 3.54766 R11 2.04557 0.00064 0.00000 -0.00048 -0.00048 2.04509 R12 2.05925 0.00708 0.00000 -0.00514 -0.00510 2.05415 R13 2.62188 0.01404 0.00000 -0.00880 -0.00878 2.61311 R14 2.06269 -0.00005 0.00000 -0.00036 -0.00036 2.06233 R15 2.64210 -0.00169 0.00000 0.01876 0.01878 2.66089 R16 2.06173 -0.00003 0.00000 -0.00049 -0.00049 2.06124 R17 2.62181 0.01416 0.00000 -0.00714 -0.00713 2.61467 R18 2.04261 0.00572 0.00000 -0.00401 -0.00404 2.03856 R19 2.04337 0.00055 0.00000 0.00001 0.00001 2.04339 A1 2.03011 -0.00019 0.00000 -0.00472 -0.00463 2.02548 A2 2.16659 -0.00101 0.00000 -0.00424 -0.00436 2.16223 A3 1.73539 0.00327 0.00000 0.01357 0.01362 1.74901 A4 2.07788 0.00121 0.00000 0.00851 0.00854 2.08642 A5 1.77840 -0.00048 0.00000 -0.00022 -0.00009 1.77831 A6 1.39495 -0.00265 0.00000 -0.01113 -0.01121 1.38373 A7 2.09033 0.00044 0.00000 0.00491 0.00493 2.09526 A8 2.16971 -0.00158 0.00000 -0.00533 -0.00543 2.16428 A9 1.75821 -0.00327 0.00000 -0.00626 -0.00617 1.75204 A10 2.00738 0.00071 0.00000 -0.00166 -0.00166 2.00572 A11 1.36146 0.00291 0.00000 0.00068 0.00064 1.36210 A12 1.73347 0.00329 0.00000 0.01752 0.01755 1.75101 A13 1.39755 -0.00303 0.00000 -0.01576 -0.01580 1.38176 A14 1.60979 -0.00084 0.00000 -0.00149 -0.00153 1.60826 A15 1.69380 -0.00417 0.00000 -0.00485 -0.00483 1.68897 A16 1.58202 0.00893 0.00000 0.01327 0.01326 1.59528 A17 1.98443 -0.00143 0.00000 -0.00440 -0.00442 1.98001 A18 2.10396 -0.00181 0.00000 0.00110 0.00111 2.10506 A19 2.17780 0.00233 0.00000 0.00177 0.00175 2.17955 A20 1.42081 0.00308 0.00000 0.00265 0.00265 1.42346 A21 1.81765 0.00099 0.00000 -0.01040 -0.01016 1.80749 A22 2.07529 0.00011 0.00000 0.00428 0.00429 2.07958 A23 2.14380 -0.00070 0.00000 -0.00100 -0.00105 2.14275 A24 2.06080 0.00039 0.00000 -0.00376 -0.00374 2.05706 A25 2.06323 0.00066 0.00000 -0.00375 -0.00373 2.05950 A26 2.13625 -0.00130 0.00000 -0.00071 -0.00077 2.13548 A27 2.08058 0.00046 0.00000 0.00410 0.00412 2.08470 A28 1.56505 0.01059 0.00000 0.01364 0.01371 1.57876 A29 1.73828 -0.00187 0.00000 0.00765 0.00764 1.74592 A30 1.63068 -0.00239 0.00000 -0.00545 -0.00551 1.62517 A31 2.14365 0.00029 0.00000 -0.00131 -0.00150 2.14215 A32 2.11191 -0.00140 0.00000 -0.00011 -0.00011 2.11181 A33 2.00034 -0.00062 0.00000 -0.00270 -0.00266 1.99768 A34 1.38922 0.00148 0.00000 -0.00839 -0.00840 1.38082 D1 1.49416 -0.00111 0.00000 -0.00901 -0.00906 1.48509 D2 -1.78975 -0.00094 0.00000 -0.01204 -0.01201 -1.80176 D3 0.15473 0.00059 0.00000 -0.00344 -0.00328 0.15145 D4 -2.93858 0.00313 0.00000 0.01385 0.01384 -2.92474 D5 0.00338 0.00056 0.00000 0.00067 0.00066 0.00404 D6 1.90943 0.00152 0.00000 0.01596 0.01598 1.92542 D7 0.05706 0.00320 0.00000 0.00970 0.00976 0.06681 D8 2.99902 0.00063 0.00000 -0.00348 -0.00342 2.99559 D9 -1.37812 0.00159 0.00000 0.01181 0.01190 -1.36622 D10 1.42144 -0.00025 0.00000 -0.00158 -0.00168 1.41977 D11 -1.91978 -0.00282 0.00000 -0.01476 -0.01485 -1.93464 D12 -0.01373 -0.00186 0.00000 0.00053 0.00047 -0.01326 D13 -0.25337 -0.00292 0.00000 -0.00625 -0.00624 -0.25961 D14 1.98149 -0.00290 0.00000 -0.00555 -0.00555 1.97594 D15 -2.24121 0.00013 0.00000 0.00138 0.00135 -2.23986 D16 -0.24782 -0.00185 0.00000 -0.00377 -0.00381 -0.25163 D17 1.93702 0.00151 0.00000 -0.00035 -0.00042 1.93660 D18 1.79634 -0.00223 0.00000 0.00839 0.00825 1.80458 D19 -1.53638 -0.00471 0.00000 -0.00352 -0.00361 -1.53999 D20 -0.12203 0.00004 0.00000 0.00491 0.00473 -0.11730 D21 -2.02610 0.00330 0.00000 0.00273 0.00273 -2.02337 D22 2.18983 0.00209 0.00000 -0.00325 -0.00325 2.18658 D23 0.20403 0.00165 0.00000 0.00120 0.00112 0.20514 D24 -1.94690 -0.00117 0.00000 -0.00212 -0.00219 -1.94910 D25 0.20478 0.00103 0.00000 0.00005 0.00000 0.20478 D26 2.22368 -0.00039 0.00000 -0.00276 -0.00282 2.22086 D27 0.15192 0.00020 0.00000 -0.00446 -0.00431 0.14761 D28 -0.33202 0.00389 0.00000 0.00970 0.00954 -0.32248 D29 1.82004 -0.00285 0.00000 -0.00904 -0.00889 1.81115 D30 1.33610 0.00084 0.00000 0.00512 0.00495 1.34105 D31 -1.51867 -0.00830 0.00000 -0.01771 -0.01756 -1.53623 D32 -2.00261 -0.00460 0.00000 -0.00355 -0.00372 -2.00633 D33 1.57827 0.00211 0.00000 0.00796 0.00791 1.58618 D34 -1.47449 0.00484 0.00000 0.01465 0.01460 -1.45989 D35 -0.04445 -0.00212 0.00000 0.00180 0.00178 -0.04267 D36 -3.09720 0.00061 0.00000 0.00848 0.00846 -3.08874 D37 -2.97628 0.00359 0.00000 0.01159 0.01160 -2.96468 D38 0.25415 0.00632 0.00000 0.01828 0.01829 0.27244 D39 3.04883 -0.00279 0.00000 -0.00692 -0.00691 3.04192 D40 -0.00709 -0.00037 0.00000 -0.00213 -0.00215 -0.00923 D41 -0.00462 -0.00007 0.00000 -0.00067 -0.00069 -0.00531 D42 -3.06054 0.00235 0.00000 0.00411 0.00407 -3.05647 D43 1.46897 -0.00321 0.00000 -0.00619 -0.00618 1.46279 D44 -0.29774 -0.00795 0.00000 -0.02413 -0.02414 -0.32188 D45 3.10618 0.00033 0.00000 -0.00434 -0.00436 3.10183 D46 -1.58613 -0.00077 0.00000 -0.00098 -0.00097 -1.58710 D47 2.93035 -0.00552 0.00000 -0.01893 -0.01894 2.91141 D48 0.05109 0.00276 0.00000 0.00086 0.00085 0.05193 D49 -0.12180 0.00022 0.00000 0.00535 0.00518 -0.11663 D50 1.55128 0.01188 0.00000 0.02668 0.02656 1.57784 D51 -1.83731 0.00397 0.00000 0.00839 0.00830 -1.82901 Item Value Threshold Converged? Maximum Force 0.040458 0.000450 NO RMS Force 0.008048 0.000300 NO Maximum Displacement 0.118000 0.001800 NO RMS Displacement 0.024644 0.001200 NO Predicted change in Energy=-1.938794D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.609927 1.220859 -1.522799 2 1 0 1.744512 0.625617 -1.758262 3 1 0 3.538890 0.680557 -1.399399 4 6 0 2.622328 2.605765 -1.539051 5 1 0 3.564844 3.141316 -1.490988 6 1 0 1.770332 3.210859 -1.784109 7 6 0 1.761388 0.492646 0.098897 8 1 0 1.703713 -0.587426 0.062732 9 1 0 2.771311 0.867193 0.245022 10 6 0 0.612777 1.256195 0.197945 11 1 0 -0.358261 0.758093 0.198853 12 6 0 0.630112 2.664118 0.185954 13 1 0 -0.326549 3.187938 0.173047 14 6 0 1.804072 3.389328 0.084424 15 1 0 2.772596 2.964169 0.296377 16 1 0 1.789251 4.469650 0.040552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076429 0.000000 3 H 1.081724 1.830736 0.000000 4 C 1.385057 2.177063 2.136824 0.000000 5 H 2.145001 3.116695 2.462599 1.085109 0.000000 6 H 2.175615 2.585501 3.110985 1.073354 1.819624 7 C 1.969825 1.861990 2.332320 2.808801 3.577099 8 H 2.570025 2.188414 2.667111 3.688636 4.447625 9 H 1.810060 2.264028 1.824317 2.495545 2.969016 10 C 2.636441 2.346316 3.383047 2.979394 3.888557 11 H 3.462424 2.875674 4.212862 3.913835 4.891427 12 C 2.987056 3.029414 3.861198 2.635900 3.413576 13 H 3.920228 3.818997 4.868384 3.459202 4.232509 14 C 2.816882 3.322219 3.542424 1.979692 2.375658 15 H 2.524874 3.278311 2.945801 1.876120 1.963087 16 H 3.697597 4.244329 4.414966 2.581323 2.694962 6 7 8 9 10 6 H 0.000000 7 C 3.306731 0.000000 8 H 4.224006 1.082215 0.000000 9 H 3.257622 1.087007 1.813536 0.000000 10 C 3.014827 1.382796 2.146477 2.193812 0.000000 11 H 3.805142 2.138542 2.465905 3.131813 1.091339 12 C 2.340977 2.450032 3.426419 2.795919 1.408081 13 H 2.868431 3.410217 4.288066 3.871405 2.148158 14 C 1.877339 2.897033 3.978079 2.706013 2.445879 15 H 2.322458 2.677679 3.716305 2.097605 2.755301 16 H 2.216822 3.977530 5.057848 3.739512 3.425662 11 12 13 14 15 11 H 0.000000 12 C 2.147086 0.000000 13 H 2.430188 1.090759 0.000000 14 C 3.407664 1.383625 2.141952 0.000000 15 H 3.831259 2.166209 3.109660 1.078761 0.000000 16 H 4.290981 2.150509 2.477287 1.081314 1.816284 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 1.400901 0.648042 -0.289932 2 1 0 1.551702 -0.136526 -1.011327 3 1 0 2.223773 0.835947 0.386604 4 6 0 0.314365 1.506961 -0.298902 5 1 0 0.318919 2.395438 0.324034 6 1 0 -0.477006 1.466291 -1.022896 7 6 0 0.957826 -1.121786 0.452770 8 1 0 1.801004 -1.797439 0.391660 9 1 0 1.084768 -0.337724 1.194872 10 6 0 -0.231205 -1.419922 -0.187109 11 1 0 -0.297666 -2.327456 -0.789592 12 6 0 -1.335279 -0.546019 -0.189739 13 1 0 -2.200318 -0.815610 -0.797015 14 6 0 -1.314262 0.675536 0.459707 15 1 0 -0.597668 0.914527 1.229837 16 1 0 -2.161588 1.345686 0.413049 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4748729 4.2556558 2.4979027 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 146.2667145469 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: "\\icnas1.cc.ic.ac.uk\mas314\!THIS IS COMPUTATIONJAL TRANSITON SRUXHTERIER\Exercise1\Molecule_PM6_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.964560 -0.007302 0.002617 0.263749 Ang= -30.60 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) = 0.166914311111 A.U. after 13 cycles NFock= 12 Conv=0.84D-08 -V/T= 1.0079 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 0.003554108 0.006251966 -0.021161927 2 1 -0.000440568 -0.001712778 -0.036569094 3 1 0.004347070 -0.001335282 -0.008633509 4 6 0.005090162 -0.001996449 -0.019662937 5 1 0.001451513 -0.000705167 -0.004701307 6 1 -0.002129584 0.000962377 -0.035819042 7 6 -0.006701294 0.001148669 0.020135451 8 1 0.000011508 -0.000484844 -0.000961131 9 1 0.002908156 -0.003957965 0.036307922 10 6 -0.004165741 0.000578892 0.011726978 11 1 0.000216821 0.000015822 0.000412863 12 6 -0.004937274 -0.000101278 0.011295394 13 1 0.000180443 -0.000031779 -0.000039806 14 6 -0.005844368 -0.002890420 0.019180245 15 1 0.006123763 0.003996014 0.030421382 16 1 0.000335287 0.000262223 -0.001931482 ------------------------------------------------------------------- Cartesian Forces: Max 0.036569094 RMS 0.012214036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033361064 RMS 0.006358009 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 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.08407 0.00637 0.00951 0.01181 0.01409 Eigenvalues --- 0.01630 0.01673 0.01840 0.02098 0.02441 Eigenvalues --- 0.02534 0.02609 0.03597 0.04161 0.04397 Eigenvalues --- 0.04679 0.05275 0.05731 0.06519 0.06737 Eigenvalues --- 0.06870 0.07709 0.08520 0.08987 0.10996 Eigenvalues --- 0.11545 0.13121 0.13735 0.18959 0.19897 Eigenvalues --- 0.22020 0.23585 0.25351 0.25709 0.27494 Eigenvalues --- 0.27658 0.27937 0.29139 0.34517 0.68533 Eigenvalues --- 0.70186 0.77275 Eigenvectors required to have negative eigenvalues: A29 A34 D11 D6 A13 1 0.21561 -0.21499 -0.21341 0.20685 -0.20552 A12 D8 R10 A15 A20 1 0.20482 -0.19573 -0.19104 0.19067 -0.19063 RFO step: Lambda0=3.870058358D-03 Lambda=-3.95151937D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.495 Iteration 1 RMS(Cart)= 0.02485195 RMS(Int)= 0.00055800 Iteration 2 RMS(Cart)= 0.00053830 RMS(Int)= 0.00025216 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00025216 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03416 0.00599 0.00000 -0.00039 -0.00021 2.03395 R2 2.04416 -0.00096 0.00000 0.00139 0.00117 2.04533 R3 2.61738 0.00024 0.00000 0.00754 0.00767 2.62504 R4 3.42052 0.02225 0.00000 0.10504 0.10527 3.52579 R5 3.51865 0.03282 0.00000 0.13841 0.13829 3.65694 R6 3.44746 0.01360 0.00000 0.07179 0.07181 3.51927 R7 2.05056 0.00070 0.00000 0.00090 0.00090 2.05146 R8 2.02835 0.00601 0.00000 -0.00084 -0.00075 2.02759 R9 3.54535 0.02549 0.00000 0.11645 0.11669 3.66205 R10 3.54766 0.03336 0.00000 0.13540 0.13520 3.68286 R11 2.04509 0.00052 0.00000 0.00049 0.00049 2.04558 R12 2.05415 0.00655 0.00000 -0.00412 -0.00425 2.04990 R13 2.61311 0.00436 0.00000 0.00535 0.00528 2.61839 R14 2.06233 -0.00020 0.00000 -0.00076 -0.00076 2.06157 R15 2.66089 -0.00073 0.00000 -0.01268 -0.01280 2.64808 R16 2.06124 -0.00017 0.00000 -0.00098 -0.00098 2.06025 R17 2.61467 0.00426 0.00000 0.00682 0.00676 2.62143 R18 2.03856 0.00558 0.00000 -0.00044 -0.00049 2.03807 R19 2.04339 0.00034 0.00000 0.00043 0.00043 2.04382 A1 2.02548 -0.00035 0.00000 0.00521 0.00525 2.03074 A2 2.16223 -0.00066 0.00000 -0.00220 -0.00268 2.15954 A3 1.74901 0.00145 0.00000 0.04870 0.04869 1.79770 A4 2.08642 0.00114 0.00000 -0.00807 -0.00838 2.07804 A5 1.77831 -0.00003 0.00000 -0.00835 -0.00814 1.77017 A6 1.38373 -0.00108 0.00000 -0.04758 -0.04737 1.33636 A7 2.09526 0.00057 0.00000 -0.00807 -0.00826 2.08700 A8 2.16428 -0.00118 0.00000 -0.00110 -0.00133 2.16295 A9 1.75204 -0.00221 0.00000 -0.02054 -0.02045 1.73159 A10 2.00572 0.00042 0.00000 0.00041 -0.00030 2.00542 A11 1.36210 0.00215 0.00000 0.00602 0.00591 1.36800 A12 1.75101 0.00153 0.00000 0.05710 0.05712 1.80813 A13 1.38176 -0.00131 0.00000 -0.05591 -0.05576 1.32600 A14 1.60826 -0.00058 0.00000 -0.01866 -0.01855 1.58971 A15 1.68897 -0.00414 0.00000 0.03055 0.03041 1.71937 A16 1.59528 0.00700 0.00000 0.01858 0.01863 1.61391 A17 1.98001 -0.00081 0.00000 -0.00128 -0.00126 1.97876 A18 2.10506 -0.00114 0.00000 -0.00384 -0.00384 2.10122 A19 2.17955 0.00137 0.00000 -0.00162 -0.00227 2.17729 A20 1.42346 0.00347 0.00000 -0.03190 -0.03202 1.39144 A21 1.80749 0.00146 0.00000 -0.03769 -0.03767 1.76982 A22 2.07958 0.00009 0.00000 -0.00034 -0.00017 2.07942 A23 2.14275 -0.00028 0.00000 -0.01000 -0.01048 2.13227 A24 2.05706 0.00001 0.00000 0.00879 0.00894 2.06600 A25 2.05950 0.00025 0.00000 0.00906 0.00922 2.06872 A26 2.13548 -0.00078 0.00000 -0.01050 -0.01098 2.12450 A27 2.08470 0.00037 0.00000 -0.00005 0.00010 2.08479 A28 1.57876 0.00829 0.00000 0.02383 0.02388 1.60264 A29 1.74592 -0.00261 0.00000 0.04629 0.04625 1.79216 A30 1.62517 -0.00192 0.00000 -0.03083 -0.03082 1.59435 A31 2.14215 -0.00002 0.00000 -0.00569 -0.00689 2.13527 A32 2.11181 -0.00084 0.00000 -0.00412 -0.00419 2.10762 A33 1.99768 -0.00028 0.00000 -0.00122 -0.00093 1.99675 A34 1.38082 0.00230 0.00000 -0.04720 -0.04734 1.33348 D1 1.48509 -0.00154 0.00000 0.01281 0.01287 1.49797 D2 -1.80176 -0.00047 0.00000 -0.02825 -0.02851 -1.83027 D3 0.15145 0.00034 0.00000 -0.00127 -0.00095 0.15050 D4 -2.92474 0.00150 0.00000 0.05032 0.05036 -2.87438 D5 0.00404 0.00047 0.00000 -0.00108 -0.00112 0.00292 D6 1.92542 0.00018 0.00000 0.05565 0.05564 1.98106 D7 0.06681 0.00249 0.00000 0.00896 0.00901 0.07582 D8 2.99559 0.00146 0.00000 -0.04243 -0.04248 2.95312 D9 -1.36622 0.00117 0.00000 0.01430 0.01428 -1.35193 D10 1.41977 -0.00004 0.00000 -0.00516 -0.00519 1.41457 D11 -1.93464 -0.00107 0.00000 -0.05656 -0.05668 -1.99131 D12 -0.01326 -0.00136 0.00000 0.00017 0.00008 -0.01318 D13 -0.25961 -0.00204 0.00000 -0.00763 -0.00797 -0.26759 D14 1.97594 -0.00218 0.00000 0.00657 0.00638 1.98232 D15 -2.23986 0.00005 0.00000 -0.00377 -0.00378 -2.24364 D16 -0.25163 -0.00124 0.00000 -0.00494 -0.00526 -0.25689 D17 1.93660 0.00081 0.00000 -0.00006 0.00013 1.93673 D18 1.80458 -0.00212 0.00000 0.01997 0.02029 1.82488 D19 -1.53999 -0.00308 0.00000 -0.02998 -0.02990 -1.56989 D20 -0.11730 0.00003 0.00000 0.00201 0.00179 -0.11551 D21 -2.02337 0.00272 0.00000 -0.00833 -0.00801 -2.03138 D22 2.18658 0.00162 0.00000 -0.00350 -0.00297 2.18361 D23 0.20514 0.00119 0.00000 0.00409 0.00428 0.20942 D24 -1.94910 -0.00073 0.00000 -0.00234 -0.00320 -1.95229 D25 0.20478 0.00072 0.00000 0.00286 0.00304 0.20782 D26 2.22086 -0.00038 0.00000 0.00145 0.00107 2.22194 D27 0.14761 0.00008 0.00000 -0.00237 -0.00222 0.14540 D28 -0.32248 0.00297 0.00000 0.01392 0.01358 -0.30891 D29 1.81115 -0.00254 0.00000 -0.00949 -0.00932 1.80183 D30 1.34105 0.00036 0.00000 0.00680 0.00647 1.34752 D31 -1.53623 -0.00587 0.00000 -0.04684 -0.04669 -1.58292 D32 -2.00633 -0.00298 0.00000 -0.03055 -0.03089 -2.03722 D33 1.58618 0.00194 0.00000 -0.01288 -0.01275 1.57344 D34 -1.45989 0.00420 0.00000 0.00612 0.00614 -1.45374 D35 -0.04267 -0.00148 0.00000 -0.00198 -0.00196 -0.04463 D36 -3.08874 0.00078 0.00000 0.01702 0.01693 -3.07181 D37 -2.96468 0.00201 0.00000 0.03757 0.03756 -2.92712 D38 0.27244 0.00427 0.00000 0.05657 0.05645 0.32888 D39 3.04192 -0.00236 0.00000 -0.02048 -0.02041 3.02152 D40 -0.00923 -0.00036 0.00000 -0.00124 -0.00112 -0.01036 D41 -0.00531 -0.00013 0.00000 -0.00125 -0.00119 -0.00651 D42 -3.05647 0.00187 0.00000 0.01799 0.01809 -3.03838 D43 1.46279 -0.00294 0.00000 0.00597 0.00600 1.46879 D44 -0.32188 -0.00529 0.00000 -0.06436 -0.06410 -0.38598 D45 3.10183 -0.00022 0.00000 -0.01587 -0.01585 3.08598 D46 -1.58710 -0.00091 0.00000 0.02503 0.02501 -1.56209 D47 2.91141 -0.00325 0.00000 -0.04529 -0.04509 2.86632 D48 0.05193 0.00181 0.00000 0.00320 0.00316 0.05510 D49 -0.11663 0.00017 0.00000 0.00248 0.00235 -0.11428 D50 1.57784 0.00851 0.00000 0.06100 0.06081 1.63865 D51 -1.82901 0.00366 0.00000 0.01503 0.01495 -1.81405 Item Value Threshold Converged? Maximum Force 0.033361 0.000450 NO RMS Force 0.006358 0.000300 NO Maximum Displacement 0.131059 0.001800 NO RMS Displacement 0.024976 0.001200 NO Predicted change in Energy=-1.547514D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.606185 1.223684 -1.536374 2 1 0 1.755593 0.629767 -1.823119 3 1 0 3.537671 0.691344 -1.393518 4 6 0 2.618722 2.612618 -1.554850 5 1 0 3.565457 3.140733 -1.497548 6 1 0 1.782642 3.215143 -1.853462 7 6 0 1.761683 0.503390 0.107912 8 1 0 1.708523 -0.576623 0.057919 9 1 0 2.763646 0.876985 0.290123 10 6 0 0.604884 1.257672 0.220767 11 1 0 -0.361697 0.751867 0.216175 12 6 0 0.623348 2.658778 0.205934 13 1 0 -0.327427 3.191856 0.184132 14 6 0 1.807705 3.371482 0.088981 15 1 0 2.764585 2.946922 0.348388 16 1 0 1.799722 4.451259 0.027733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076321 0.000000 3 H 1.082341 1.834162 0.000000 4 C 1.389113 2.179141 2.135835 0.000000 5 H 2.144012 3.112323 2.451755 1.085586 0.000000 6 H 2.178228 2.585696 3.108254 1.072957 1.819517 7 C 1.983856 1.935172 2.333186 2.819244 3.575847 8 H 2.566841 2.235150 2.657102 3.687919 4.436938 9 H 1.865766 2.354374 1.862317 2.537194 2.993865 10 C 2.663439 2.428140 3.395274 3.007364 3.906856 11 H 3.478845 2.942201 4.218987 3.934695 4.905718 12 C 3.004459 3.084788 3.862942 2.661579 3.433677 13 H 3.929366 3.864237 4.866264 3.469779 4.240898 14 C 2.809339 3.343029 3.517631 1.983886 2.379078 15 H 2.558704 3.332073 2.952886 1.937873 2.021495 16 H 3.676146 4.246340 4.379199 2.560455 2.676151 6 7 8 9 10 6 H 0.000000 7 C 3.346795 0.000000 8 H 4.246924 1.082476 0.000000 9 H 3.320288 1.084760 1.811127 0.000000 10 C 3.085650 1.385591 2.146900 2.193169 0.000000 11 H 3.866435 2.140608 2.464902 3.128721 1.090935 12 C 2.427883 2.439490 3.415748 2.786172 1.401306 13 H 2.933381 3.405589 4.285144 3.863237 2.147466 14 C 1.948886 2.868524 3.949473 2.678955 2.435640 15 H 2.425758 2.652261 3.689852 2.070757 2.744842 16 H 2.251038 3.948867 5.028800 3.711258 3.415245 11 12 13 14 15 11 H 0.000000 12 C 2.146330 0.000000 13 H 2.440440 1.090239 0.000000 14 C 3.403656 1.387201 2.144787 0.000000 15 H 3.822223 2.165228 3.106044 1.078500 0.000000 16 H 4.288677 2.151418 2.476959 1.081542 1.815712 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 1.337841 -0.789501 -0.286262 2 1 0 0.828611 -1.356666 -1.046180 3 1 0 1.937439 -1.355509 0.414864 4 6 0 1.437050 0.596042 -0.294256 5 1 0 2.161957 1.085058 0.349071 6 1 0 1.013589 1.222388 -1.055576 7 6 0 -0.394744 -1.412807 0.452199 8 1 0 -0.464736 -2.490676 0.381114 9 1 0 0.285200 -1.075876 1.227350 10 6 0 -1.317687 -0.606293 -0.194000 11 1 0 -2.090007 -1.070270 -0.809132 12 6 0 -1.215519 0.791283 -0.195434 13 1 0 -1.906522 1.363255 -0.815098 14 6 0 -0.186477 1.448125 0.463319 15 1 0 0.365089 0.992888 1.270597 16 1 0 -0.093405 2.524315 0.409593 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5056998 4.1736924 2.4899404 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 145.9457861059 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: "\\icnas1.cc.ic.ac.uk\mas314\!THIS IS COMPUTATIONJAL TRANSITON SRUXHTERIER\Exercise1\Molecule_PM6_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.884242 -0.002655 0.003549 0.467008 Ang= -55.68 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) = 0.150957650480 A.U. after 15 cycles NFock= 14 Conv=0.40D-08 -V/T= 1.0072 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 -0.001525757 0.001615681 -0.011710611 2 1 0.000600953 -0.000677938 -0.030125046 3 1 0.003495880 -0.001661108 -0.008198484 4 6 -0.000184114 0.002219207 -0.009448713 5 1 0.000770585 -0.000316393 -0.003845797 6 1 -0.001595312 0.000083641 -0.029875771 7 6 -0.001433595 0.001739772 0.011039275 8 1 0.000079626 -0.000222550 -0.001079451 9 1 0.001948970 -0.003037621 0.031919966 10 6 -0.003356237 -0.000443625 0.008103815 11 1 0.000087024 -0.000005657 0.000670328 12 6 -0.004105249 0.000939619 0.007513686 13 1 0.000078099 -0.000001500 0.000222076 14 6 -0.000018147 -0.003861535 0.010253809 15 1 0.004819181 0.003487925 0.026233019 16 1 0.000338095 0.000142083 -0.001672101 ------------------------------------------------------------------- Cartesian Forces: Max 0.031919966 RMS 0.009460340 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023604313 RMS 0.004620487 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 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.08946 0.00632 0.00952 0.01175 0.01397 Eigenvalues --- 0.01621 0.01670 0.01831 0.02100 0.02438 Eigenvalues --- 0.02560 0.02596 0.03310 0.03861 0.04312 Eigenvalues --- 0.04577 0.05223 0.05679 0.06473 0.06669 Eigenvalues --- 0.06825 0.07647 0.08471 0.08925 0.10968 Eigenvalues --- 0.11506 0.13109 0.13689 0.18797 0.19706 Eigenvalues --- 0.21980 0.23552 0.25331 0.25702 0.27487 Eigenvalues --- 0.27653 0.27924 0.29111 0.34488 0.68418 Eigenvalues --- 0.70061 0.76964 Eigenvectors required to have negative eigenvalues: A29 A34 D11 D6 A12 1 -0.22250 0.22240 0.22036 -0.21471 -0.21242 A13 D8 A20 A15 A3 1 0.21226 0.20146 0.19481 -0.19313 -0.19156 RFO step: Lambda0=2.205077454D-04 Lambda=-2.96167445D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.481 Iteration 1 RMS(Cart)= 0.02267894 RMS(Int)= 0.00031989 Iteration 2 RMS(Cart)= 0.00028320 RMS(Int)= 0.00011174 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00011174 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03395 0.00310 0.00000 -0.00188 -0.00187 2.03208 R2 2.04533 -0.00013 0.00000 0.00011 -0.00011 2.04522 R3 2.62504 0.00219 0.00000 -0.00595 -0.00600 2.61905 R4 3.52579 0.01697 0.00000 0.12057 0.12059 3.64637 R5 3.65694 0.02360 0.00000 0.14674 0.14665 3.80359 R6 3.51927 0.01064 0.00000 0.08668 0.08690 3.60617 R7 2.05146 0.00032 0.00000 -0.00113 -0.00113 2.05033 R8 2.02759 0.00344 0.00000 0.00117 0.00120 2.02880 R9 3.66205 0.01915 0.00000 0.12749 0.12751 3.78956 R10 3.68286 0.02358 0.00000 0.14524 0.14520 3.82806 R11 2.04558 0.00027 0.00000 -0.00018 -0.00018 2.04540 R12 2.04990 0.00350 0.00000 -0.00299 -0.00305 2.04685 R13 2.61839 0.00361 0.00000 -0.00673 -0.00674 2.61165 R14 2.06157 -0.00008 0.00000 -0.00043 -0.00043 2.06114 R15 2.64808 0.00051 0.00000 0.01146 0.01150 2.65959 R16 2.06025 -0.00007 0.00000 -0.00052 -0.00052 2.05973 R17 2.62143 0.00374 0.00000 -0.00475 -0.00470 2.61673 R18 2.03807 0.00303 0.00000 0.00172 0.00168 2.03975 R19 2.04382 0.00023 0.00000 0.00042 0.00042 2.04424 A1 2.03074 -0.00037 0.00000 -0.00410 -0.00398 2.02676 A2 2.15954 -0.00077 0.00000 -0.00824 -0.00859 2.15095 A3 1.79770 0.00257 0.00000 0.03063 0.03077 1.82847 A4 2.07804 0.00099 0.00000 0.00811 0.00806 2.08609 A5 1.77017 -0.00003 0.00000 -0.00093 -0.00080 1.76937 A6 1.33636 -0.00222 0.00000 -0.02882 -0.02889 1.30747 A7 2.08700 0.00046 0.00000 0.00385 0.00378 2.09079 A8 2.16295 -0.00117 0.00000 -0.00883 -0.00911 2.15384 A9 1.73159 -0.00135 0.00000 -0.00551 -0.00543 1.72616 A10 2.00542 0.00016 0.00000 -0.00216 -0.00227 2.00315 A11 1.36800 0.00091 0.00000 -0.00508 -0.00508 1.36292 A12 1.80813 0.00296 0.00000 0.03918 0.03928 1.84741 A13 1.32600 -0.00280 0.00000 -0.03752 -0.03753 1.28846 A14 1.58971 -0.00068 0.00000 -0.00986 -0.00984 1.57987 A15 1.71937 -0.00111 0.00000 0.01559 0.01561 1.73498 A16 1.61391 0.00382 0.00000 0.00888 0.00888 1.62278 A17 1.97876 -0.00065 0.00000 -0.00288 -0.00286 1.97590 A18 2.10122 -0.00055 0.00000 0.00245 0.00251 2.10373 A19 2.17729 0.00063 0.00000 -0.00334 -0.00356 2.17373 A20 1.39144 0.00059 0.00000 -0.01690 -0.01704 1.37440 A21 1.76982 -0.00090 0.00000 -0.02954 -0.02939 1.74043 A22 2.07942 0.00021 0.00000 0.00429 0.00435 2.08377 A23 2.13227 -0.00037 0.00000 -0.00310 -0.00329 2.12898 A24 2.06600 0.00000 0.00000 -0.00225 -0.00218 2.06382 A25 2.06872 0.00010 0.00000 -0.00237 -0.00233 2.06639 A26 2.12450 -0.00056 0.00000 -0.00219 -0.00231 2.12218 A27 2.08479 0.00031 0.00000 0.00349 0.00352 2.08832 A28 1.60264 0.00441 0.00000 0.00752 0.00754 1.61018 A29 1.79216 0.00061 0.00000 0.02854 0.02849 1.82065 A30 1.59435 -0.00167 0.00000 -0.01491 -0.01489 1.57946 A31 2.13527 -0.00022 0.00000 -0.00125 -0.00160 2.13366 A32 2.10762 -0.00055 0.00000 0.00009 0.00008 2.10770 A33 1.99675 -0.00038 0.00000 -0.00568 -0.00559 1.99115 A34 1.33348 -0.00078 0.00000 -0.02961 -0.02967 1.30381 D1 1.49797 -0.00068 0.00000 0.00271 0.00261 1.50058 D2 -1.83027 -0.00151 0.00000 -0.02262 -0.02248 -1.85275 D3 0.15050 0.00016 0.00000 -0.00294 -0.00271 0.14780 D4 -2.87438 0.00271 0.00000 0.03180 0.03177 -2.84260 D5 0.00292 0.00017 0.00000 -0.00173 -0.00172 0.00120 D6 1.98106 0.00237 0.00000 0.04036 0.04034 2.02140 D7 0.07582 0.00171 0.00000 0.00454 0.00459 0.08041 D8 2.95312 -0.00082 0.00000 -0.02899 -0.02891 2.92421 D9 -1.35193 0.00137 0.00000 0.01310 0.01316 -1.33877 D10 1.41457 -0.00023 0.00000 -0.00329 -0.00338 1.41120 D11 -1.99131 -0.00277 0.00000 -0.03681 -0.03687 -2.02819 D12 -0.01318 -0.00058 0.00000 0.00528 0.00520 -0.00798 D13 -0.26759 -0.00142 0.00000 -0.00503 -0.00518 -0.27276 D14 1.98232 -0.00115 0.00000 -0.00101 -0.00110 1.98122 D15 -2.24364 -0.00003 0.00000 0.00024 0.00018 -2.24346 D16 -0.25689 -0.00090 0.00000 -0.00302 -0.00316 -0.26005 D17 1.93673 0.00039 0.00000 -0.00203 -0.00211 1.93462 D18 1.82488 0.00019 0.00000 0.02290 0.02270 1.84758 D19 -1.56989 -0.00219 0.00000 -0.00833 -0.00837 -1.57825 D20 -0.11551 0.00016 0.00000 0.00278 0.00259 -0.11292 D21 -2.03138 0.00135 0.00000 -0.00083 -0.00082 -2.03220 D22 2.18361 0.00062 0.00000 -0.00520 -0.00516 2.17845 D23 0.20942 0.00065 0.00000 0.00264 0.00273 0.21215 D24 -1.95229 -0.00079 0.00000 -0.00482 -0.00496 -1.95725 D25 0.20782 0.00038 0.00000 0.00146 0.00155 0.20937 D26 2.22194 -0.00036 0.00000 -0.00449 -0.00458 2.21735 D27 0.14540 -0.00007 0.00000 -0.00402 -0.00386 0.14154 D28 -0.30891 0.00188 0.00000 0.00905 0.00882 -0.30009 D29 1.80183 -0.00144 0.00000 -0.00849 -0.00834 1.79348 D30 1.34752 0.00051 0.00000 0.00458 0.00433 1.35185 D31 -1.58292 -0.00419 0.00000 -0.02552 -0.02530 -1.60822 D32 -2.03722 -0.00224 0.00000 -0.01245 -0.01262 -2.04984 D33 1.57344 0.00083 0.00000 -0.00054 -0.00055 1.57289 D34 -1.45374 0.00258 0.00000 0.01057 0.01057 -1.44317 D35 -0.04463 -0.00059 0.00000 0.00551 0.00546 -0.03917 D36 -3.07181 0.00115 0.00000 0.01662 0.01658 -3.05523 D37 -2.92712 0.00233 0.00000 0.02441 0.02435 -2.90277 D38 0.32888 0.00408 0.00000 0.03552 0.03547 0.36436 D39 3.02152 -0.00182 0.00000 -0.01195 -0.01194 3.00957 D40 -0.01036 -0.00026 0.00000 -0.00088 -0.00092 -0.01127 D41 -0.00651 -0.00009 0.00000 -0.00133 -0.00136 -0.00787 D42 -3.03838 0.00146 0.00000 0.00974 0.00967 -3.02871 D43 1.46879 -0.00135 0.00000 -0.00171 -0.00174 1.46706 D44 -0.38598 -0.00499 0.00000 -0.04082 -0.04080 -0.42678 D45 3.08598 -0.00069 0.00000 -0.01459 -0.01458 3.07140 D46 -1.56209 0.00024 0.00000 0.00982 0.00979 -1.55230 D47 2.86632 -0.00340 0.00000 -0.02929 -0.02928 2.83704 D48 0.05510 0.00089 0.00000 -0.00306 -0.00305 0.05204 D49 -0.11428 0.00026 0.00000 0.00339 0.00326 -0.11102 D50 1.63865 0.00604 0.00000 0.03179 0.03173 1.67038 D51 -1.81405 0.00196 0.00000 0.00804 0.00805 -1.80600 Item Value Threshold Converged? Maximum Force 0.023604 0.000450 NO RMS Force 0.004620 0.000300 NO Maximum Displacement 0.119412 0.001800 NO RMS Displacement 0.022720 0.001200 NO Predicted change in Energy=-1.227079D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.609978 1.228321 -1.557149 2 1 0 1.770981 0.640308 -1.883734 3 1 0 3.535479 0.690517 -1.397317 4 6 0 2.619837 2.614097 -1.576098 5 1 0 3.562047 3.147512 -1.506073 6 1 0 1.791769 3.206488 -1.916652 7 6 0 1.757219 0.502793 0.124289 8 1 0 1.707468 -0.576524 0.059883 9 1 0 2.753527 0.872454 0.333889 10 6 0 0.602476 1.253280 0.239757 11 1 0 -0.365674 0.751079 0.228602 12 6 0 0.623183 2.660421 0.222994 13 1 0 -0.327596 3.192475 0.192012 14 6 0 1.807903 3.367094 0.102630 15 1 0 2.759450 2.950414 0.395913 16 1 0 1.803197 4.446150 0.026247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075329 0.000000 3 H 1.082281 1.831004 0.000000 4 C 1.385940 2.170493 2.137878 0.000000 5 H 2.142974 3.104290 2.459545 1.084986 0.000000 6 H 2.170680 2.566475 3.104890 1.073593 1.818224 7 C 2.020105 2.012773 2.347921 2.844826 3.593053 8 H 2.585881 2.293983 2.659031 3.699853 4.445236 9 H 1.929578 2.436624 1.908304 2.588290 3.035631 10 C 2.694357 2.500070 3.405763 3.036264 3.923659 11 H 3.503023 3.006580 4.226852 3.954877 4.917213 12 C 3.027733 3.136334 3.871356 2.688030 3.444394 13 H 3.942944 3.902089 4.869200 3.485412 4.244389 14 C 2.823568 3.373776 3.521140 2.011062 2.390222 15 H 2.608140 3.392705 2.987479 2.005350 2.073779 16 H 3.675930 4.258344 4.374028 2.567261 2.669835 6 7 8 9 10 6 H 0.000000 7 C 3.387714 0.000000 8 H 4.269072 1.082380 0.000000 9 H 3.381957 1.083149 1.807997 0.000000 10 C 3.143173 1.382026 2.145121 2.186530 0.000000 11 H 3.909694 2.139907 2.467573 3.123337 1.090709 12 C 2.498373 2.439496 3.417614 2.783431 1.407393 13 H 2.989711 3.403738 4.285358 3.859527 2.151230 14 C 2.025724 2.864831 3.945128 2.677856 2.437225 15 H 2.519908 2.658777 3.695791 2.078894 2.749034 16 H 2.304724 3.944844 5.023698 3.710671 3.417855 11 12 13 14 15 11 H 0.000000 12 C 2.150223 0.000000 13 H 2.441967 1.089965 0.000000 14 C 3.403504 1.384715 2.144491 0.000000 15 H 3.825111 2.162784 3.103228 1.079387 0.000000 16 H 4.289347 2.149411 2.477793 1.081767 1.813367 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 1.337052 -0.825664 -0.278820 2 1 0 0.858997 -1.375383 -1.069772 3 1 0 1.891985 -1.412547 0.441562 4 6 0 1.475223 0.553342 -0.287899 5 1 0 2.192256 1.027664 0.373975 6 1 0 1.115388 1.178217 -1.083292 7 6 0 -0.455867 -1.399489 0.453976 8 1 0 -0.544513 -2.475223 0.373443 9 1 0 0.198457 -1.084041 1.257446 10 6 0 -1.344166 -0.570492 -0.204571 11 1 0 -2.116154 -1.008750 -0.838298 12 6 0 -1.197327 0.829220 -0.204987 13 1 0 -1.854921 1.419199 -0.843359 14 6 0 -0.158503 1.449832 0.468155 15 1 0 0.340685 0.989387 1.307130 16 1 0 -0.020659 2.520982 0.406048 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4912242 4.0798173 2.4637188 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 145.4311092075 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: "\\icnas1.cc.ic.ac.uk\mas314\!THIS IS COMPUTATIONJAL TRANSITON SRUXHTERIER\Exercise1\Molecule_PM6_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999874 0.000044 0.006119 0.014633 Ang= 1.82 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) = 0.138453359913 A.U. after 15 cycles NFock= 14 Conv=0.32D-08 -V/T= 1.0066 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 -0.001172966 0.003557974 -0.009982728 2 1 0.000436482 -0.000692173 -0.022870603 3 1 0.002798337 -0.001332994 -0.006716066 4 6 -0.000342655 -0.000412770 -0.008020626 5 1 0.000444991 -0.000039066 -0.002399399 6 1 -0.001144781 -0.000082859 -0.022755582 7 6 -0.002402617 0.001369764 0.009969583 8 1 0.000009221 -0.000126709 -0.001183278 9 1 0.001177383 -0.002099255 0.025309328 10 6 -0.001031011 0.000264162 0.005313561 11 1 0.000077457 0.000093381 0.000491081 12 6 -0.001248992 0.000440314 0.004877577 13 1 0.000084822 -0.000091898 0.000024778 14 6 -0.001355087 -0.003522355 0.009860838 15 1 0.003392064 0.002654641 0.019800175 16 1 0.000277353 0.000019843 -0.001718640 ------------------------------------------------------------------- Cartesian Forces: Max 0.025309328 RMS 0.007383756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018133937 RMS 0.003525670 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 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09041 0.00635 0.00953 0.01179 0.01390 Eigenvalues --- 0.01629 0.01665 0.01836 0.02089 0.02433 Eigenvalues --- 0.02464 0.02586 0.03065 0.03658 0.04263 Eigenvalues --- 0.04534 0.05183 0.05645 0.06444 0.06613 Eigenvalues --- 0.06796 0.07613 0.08402 0.08876 0.10933 Eigenvalues --- 0.11481 0.13044 0.13651 0.18657 0.19533 Eigenvalues --- 0.21912 0.23477 0.25311 0.25674 0.27477 Eigenvalues --- 0.27650 0.27916 0.29088 0.34345 0.68342 Eigenvalues --- 0.69980 0.76941 Eigenvectors required to have negative eigenvalues: A34 A29 D11 D6 A12 1 -0.21760 0.21709 -0.21403 0.20821 0.20592 A13 D8 R10 A20 A15 1 -0.20528 -0.19759 -0.19377 -0.19194 0.18950 RFO step: Lambda0=4.712767258D-04 Lambda=-2.21166225D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.499 Iteration 1 RMS(Cart)= 0.02237651 RMS(Int)= 0.00033782 Iteration 2 RMS(Cart)= 0.00034221 RMS(Int)= 0.00012500 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00012500 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03208 0.00253 0.00000 0.00121 0.00128 2.03336 R2 2.04522 -0.00003 0.00000 0.00081 0.00058 2.04580 R3 2.61905 -0.00023 0.00000 -0.00240 -0.00234 2.61671 R4 3.64637 0.01352 0.00000 0.11994 0.11999 3.76637 R5 3.80359 0.01813 0.00000 0.14061 0.14050 3.94409 R6 3.60617 0.00871 0.00000 0.08633 0.08653 3.69270 R7 2.05033 0.00021 0.00000 -0.00023 -0.00023 2.05009 R8 2.02880 0.00248 0.00000 0.00208 0.00215 2.03095 R9 3.78956 0.01492 0.00000 0.12377 0.12384 3.91340 R10 3.82806 0.01809 0.00000 0.14020 0.14013 3.96820 R11 2.04540 0.00020 0.00000 -0.00012 -0.00012 2.04528 R12 2.04685 0.00273 0.00000 -0.00253 -0.00258 2.04428 R13 2.61165 0.00111 0.00000 -0.00353 -0.00358 2.60807 R14 2.06114 -0.00012 0.00000 -0.00010 -0.00010 2.06104 R15 2.65959 -0.00080 0.00000 -0.00162 -0.00168 2.65791 R16 2.05973 -0.00012 0.00000 -0.00012 -0.00012 2.05962 R17 2.61673 0.00077 0.00000 -0.00263 -0.00264 2.61409 R18 2.03975 0.00209 0.00000 0.00067 0.00064 2.04038 R19 2.04424 0.00014 0.00000 0.00051 0.00051 2.04475 A1 2.02676 -0.00028 0.00000 -0.00257 -0.00247 2.02429 A2 2.15095 -0.00062 0.00000 -0.00446 -0.00476 2.14619 A3 1.82847 0.00193 0.00000 0.03642 0.03648 1.86496 A4 2.08609 0.00080 0.00000 0.00177 0.00162 2.08772 A5 1.76937 -0.00010 0.00000 -0.00547 -0.00534 1.76404 A6 1.30747 -0.00168 0.00000 -0.03526 -0.03525 1.27222 A7 2.09079 0.00049 0.00000 0.00114 0.00100 2.09179 A8 2.15384 -0.00092 0.00000 -0.00647 -0.00672 2.14712 A9 1.72616 -0.00101 0.00000 -0.00982 -0.00973 1.71643 A10 2.00315 0.00001 0.00000 -0.00323 -0.00338 1.99976 A11 1.36292 0.00049 0.00000 -0.00659 -0.00659 1.35634 A12 1.84741 0.00227 0.00000 0.04612 0.04616 1.89357 A13 1.28846 -0.00215 0.00000 -0.04479 -0.04474 1.24372 A14 1.57987 -0.00067 0.00000 -0.01558 -0.01553 1.56435 A15 1.73498 -0.00062 0.00000 0.02459 0.02459 1.75957 A16 1.62278 0.00253 0.00000 0.00685 0.00687 1.62966 A17 1.97590 -0.00028 0.00000 -0.00020 -0.00016 1.97574 A18 2.10373 -0.00019 0.00000 0.00162 0.00164 2.10537 A19 2.17373 0.00009 0.00000 -0.00581 -0.00604 2.16769 A20 1.37440 0.00026 0.00000 -0.02561 -0.02573 1.34868 A21 1.74043 -0.00090 0.00000 -0.03628 -0.03616 1.70427 A22 2.08377 0.00015 0.00000 0.00265 0.00275 2.08652 A23 2.12898 -0.00011 0.00000 -0.00533 -0.00562 2.12336 A24 2.06382 -0.00017 0.00000 0.00135 0.00146 2.06528 A25 2.06639 -0.00013 0.00000 0.00123 0.00131 2.06770 A26 2.12218 -0.00013 0.00000 -0.00463 -0.00488 2.11731 A27 2.08832 0.00015 0.00000 0.00200 0.00208 2.09040 A28 1.61018 0.00289 0.00000 0.00585 0.00588 1.61606 A29 1.82065 0.00060 0.00000 0.03643 0.03636 1.85701 A30 1.57946 -0.00144 0.00000 -0.02270 -0.02267 1.55679 A31 2.13366 -0.00029 0.00000 -0.00343 -0.00382 2.12984 A32 2.10770 -0.00031 0.00000 -0.00031 -0.00034 2.10735 A33 1.99115 -0.00017 0.00000 -0.00318 -0.00300 1.98815 A34 1.30381 -0.00071 0.00000 -0.03726 -0.03731 1.26650 D1 1.50058 -0.00061 0.00000 0.00551 0.00537 1.50595 D2 -1.85275 -0.00104 0.00000 -0.02256 -0.02263 -1.87538 D3 0.14780 0.00009 0.00000 -0.00183 -0.00160 0.14619 D4 -2.84260 0.00178 0.00000 0.03223 0.03225 -2.81035 D5 0.00120 0.00007 0.00000 -0.00340 -0.00339 -0.00220 D6 2.02140 0.00174 0.00000 0.04521 0.04521 2.06661 D7 0.08041 0.00121 0.00000 0.00272 0.00277 0.08318 D8 2.92421 -0.00050 0.00000 -0.03291 -0.03287 2.89134 D9 -1.33877 0.00117 0.00000 0.01570 0.01573 -1.32304 D10 1.41120 -0.00034 0.00000 -0.00869 -0.00874 1.40246 D11 -2.02819 -0.00204 0.00000 -0.04432 -0.04439 -2.07258 D12 -0.00798 -0.00037 0.00000 0.00429 0.00421 -0.00377 D13 -0.27276 -0.00099 0.00000 -0.00601 -0.00623 -0.27899 D14 1.98122 -0.00083 0.00000 0.00343 0.00334 1.98455 D15 -2.24346 -0.00017 0.00000 -0.00328 -0.00329 -2.24675 D16 -0.26005 -0.00063 0.00000 -0.00434 -0.00453 -0.26458 D17 1.93462 -0.00004 0.00000 -0.00416 -0.00416 1.93046 D18 1.84758 0.00016 0.00000 0.02365 0.02367 1.87125 D19 -1.57825 -0.00138 0.00000 -0.00963 -0.00954 -1.58780 D20 -0.11292 0.00015 0.00000 0.00219 0.00199 -0.11093 D21 -2.03220 0.00098 0.00000 -0.00457 -0.00456 -2.03676 D22 2.17845 0.00029 0.00000 -0.00684 -0.00680 2.17165 D23 0.21215 0.00042 0.00000 0.00306 0.00322 0.21537 D24 -1.95725 -0.00056 0.00000 -0.00441 -0.00464 -1.96189 D25 0.20937 0.00023 0.00000 0.00196 0.00211 0.21148 D26 2.21735 -0.00027 0.00000 -0.00314 -0.00334 2.21401 D27 0.14154 -0.00009 0.00000 -0.00291 -0.00276 0.13878 D28 -0.30009 0.00135 0.00000 0.00991 0.00961 -0.29048 D29 1.79348 -0.00116 0.00000 -0.00927 -0.00909 1.78439 D30 1.35185 0.00028 0.00000 0.00355 0.00328 1.35513 D31 -1.60822 -0.00282 0.00000 -0.02770 -0.02745 -1.63567 D32 -2.04984 -0.00138 0.00000 -0.01488 -0.01508 -2.06493 D33 1.57289 0.00045 0.00000 -0.00895 -0.00891 1.56398 D34 -1.44317 0.00170 0.00000 0.00352 0.00356 -1.43961 D35 -0.03917 -0.00026 0.00000 0.00499 0.00496 -0.03421 D36 -3.05523 0.00100 0.00000 0.01746 0.01743 -3.03779 D37 -2.90277 0.00153 0.00000 0.02505 0.02497 -2.87779 D38 0.36436 0.00278 0.00000 0.03752 0.03745 0.40181 D39 3.00957 -0.00135 0.00000 -0.01450 -0.01451 2.99506 D40 -0.01127 -0.00024 0.00000 -0.00123 -0.00126 -0.01253 D41 -0.00787 -0.00012 0.00000 -0.00227 -0.00228 -0.01015 D42 -3.02871 0.00098 0.00000 0.01100 0.01097 -3.01774 D43 1.46706 -0.00077 0.00000 0.00549 0.00544 1.47249 D44 -0.42678 -0.00338 0.00000 -0.04166 -0.04161 -0.46839 D45 3.07140 -0.00074 0.00000 -0.01749 -0.01749 3.05392 D46 -1.55230 0.00037 0.00000 0.01898 0.01892 -1.53338 D47 2.83704 -0.00225 0.00000 -0.02817 -0.02813 2.80892 D48 0.05204 0.00040 0.00000 -0.00400 -0.00400 0.04804 D49 -0.11102 0.00023 0.00000 0.00281 0.00268 -0.10834 D50 1.67038 0.00414 0.00000 0.03424 0.03418 1.70456 D51 -1.80600 0.00163 0.00000 0.01210 0.01209 -1.79391 Item Value Threshold Converged? Maximum Force 0.018134 0.000450 NO RMS Force 0.003526 0.000300 NO Maximum Displacement 0.116442 0.001800 NO RMS Displacement 0.022441 0.001200 NO Predicted change in Energy=-9.264732D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.606993 1.232470 -1.575304 2 1 0 1.782656 0.646204 -1.942121 3 1 0 3.530082 0.694934 -1.399339 4 6 0 2.614296 2.617024 -1.594278 5 1 0 3.553647 3.153253 -1.510573 6 1 0 1.798435 3.201801 -1.978271 7 6 0 1.756413 0.507043 0.140191 8 1 0 1.711406 -0.571402 0.060557 9 1 0 2.744561 0.875754 0.380759 10 6 0 0.600688 1.252335 0.256809 11 1 0 -0.367382 0.750395 0.236303 12 6 0 0.624007 2.658519 0.237911 13 1 0 -0.324630 3.193339 0.193807 14 6 0 1.812208 3.356263 0.115874 15 1 0 2.754399 2.944801 0.445695 16 1 0 1.813460 4.434146 0.021170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076008 0.000000 3 H 1.082591 1.830433 0.000000 4 C 1.384703 2.167198 2.138012 0.000000 5 H 2.142371 3.099667 2.460947 1.084864 0.000000 6 H 2.166659 2.555902 3.101314 1.074730 1.817104 7 C 2.047597 2.087122 2.356132 2.862930 3.599653 8 H 2.594623 2.344858 2.653768 3.704018 4.442449 9 H 1.993076 2.524623 1.954095 2.636240 3.069000 10 C 2.717037 2.568995 3.410993 3.056716 3.931551 11 H 3.515853 3.062523 4.227130 3.965569 4.919327 12 C 3.041972 3.185030 3.870597 2.705530 3.447426 13 H 3.945779 3.935827 4.861990 3.488076 4.236455 14 C 2.828827 3.403033 3.511358 2.028409 2.391475 15 H 2.652968 3.453910 3.011268 2.070883 2.123495 16 H 3.664580 4.266610 4.352740 2.559872 2.648617 6 7 8 9 10 6 H 0.000000 7 C 3.428027 0.000000 8 H 4.289692 1.082317 0.000000 9 H 3.445384 1.081784 1.806709 0.000000 10 C 3.198531 1.380130 2.144348 2.180222 0.000000 11 H 3.950253 2.139851 2.469695 3.117815 1.090654 12 C 2.566301 2.433257 3.412664 2.774059 1.406504 13 H 3.037334 3.398499 4.282110 3.850465 2.151203 14 C 2.099879 2.849870 3.929348 2.663151 2.431903 15 H 2.618306 2.651787 3.687797 2.070089 2.745649 16 H 2.348757 3.929320 5.006743 3.695729 3.413248 11 12 13 14 15 11 H 0.000000 12 C 2.150301 0.000000 13 H 2.443688 1.089903 0.000000 14 C 3.399363 1.383316 2.144457 0.000000 15 H 3.821620 2.159561 3.099296 1.079725 0.000000 16 H 4.286301 2.148169 2.478071 1.082036 1.812108 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 1.337036 -0.849488 -0.273176 2 1 0 0.898681 -1.392733 -1.092031 3 1 0 1.855802 -1.444886 0.467355 4 6 0 1.500907 0.525449 -0.282927 5 1 0 2.205481 0.990124 0.398677 6 1 0 1.203611 1.144855 -1.109363 7 6 0 -0.499525 -1.384110 0.457492 8 1 0 -0.594746 -2.458522 0.368150 9 1 0 0.121155 -1.078968 1.289298 10 6 0 -1.362094 -0.543326 -0.216168 11 1 0 -2.125937 -0.967229 -0.869142 12 6 0 -1.184009 0.851858 -0.215317 13 1 0 -1.808546 1.455755 -0.873459 14 6 0 -0.141447 1.443118 0.475361 15 1 0 0.304130 0.982288 1.344212 16 1 0 0.035166 2.508303 0.404706 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4954663 4.0076250 2.4526347 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 145.0933124923 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: "\\icnas1.cc.ic.ac.uk\mas314\!THIS IS COMPUTATIONJAL TRANSITON SRUXHTERIER\Exercise1\Molecule_PM6_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999935 0.000068 0.005739 0.009874 Ang= 1.31 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) = 0.129032410859 A.U. after 15 cycles NFock= 14 Conv=0.41D-08 -V/T= 1.0061 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 -0.001873167 0.002519409 -0.006683442 2 1 0.000673301 -0.000283432 -0.017147580 3 1 0.002088587 -0.001274976 -0.005709354 4 6 -0.001441930 -0.000168957 -0.004873625 5 1 0.000173059 0.000133351 -0.001523185 6 1 -0.000835202 -0.000338498 -0.017177049 7 6 -0.000829826 0.000402844 0.006791983 8 1 0.000020429 -0.000038081 -0.001090563 9 1 0.000917585 -0.001459354 0.020252745 10 6 -0.000973277 -0.001254823 0.003250931 11 1 0.000010838 0.000051528 0.000463952 12 6 -0.001066150 0.001917861 0.002885756 13 1 0.000028207 -0.000051647 0.000041749 14 6 0.000112636 -0.002116311 0.006830531 15 1 0.002761019 0.001969551 0.015062273 16 1 0.000233891 -0.000008466 -0.001375120 ------------------------------------------------------------------- Cartesian Forces: Max 0.020252745 RMS 0.005573403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012884023 RMS 0.002573292 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 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09017 0.00627 0.00953 0.01171 0.01375 Eigenvalues --- 0.01624 0.01660 0.01828 0.02087 0.02369 Eigenvalues --- 0.02436 0.02577 0.02748 0.03630 0.04230 Eigenvalues --- 0.04446 0.05133 0.05607 0.06406 0.06556 Eigenvalues --- 0.06759 0.07573 0.08344 0.08822 0.10910 Eigenvalues --- 0.11448 0.13001 0.13615 0.18478 0.19331 Eigenvalues --- 0.21861 0.23413 0.25282 0.25661 0.27470 Eigenvalues --- 0.27645 0.27906 0.29064 0.34297 0.68254 Eigenvalues --- 0.69894 0.76823 Eigenvectors required to have negative eigenvalues: A34 A29 D11 D6 A12 1 -0.21683 0.21584 -0.21236 0.20646 0.20463 A13 R10 D8 A20 A15 1 -0.20355 -0.19906 -0.19692 -0.19150 0.18849 RFO step: Lambda0=1.737295739D-04 Lambda=-1.56151175D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.520 Iteration 1 RMS(Cart)= 0.02166467 RMS(Int)= 0.00033909 Iteration 2 RMS(Cart)= 0.00031823 RMS(Int)= 0.00012467 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00012467 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03336 0.00160 0.00000 0.00096 0.00097 2.03433 R2 2.04580 0.00015 0.00000 -0.00072 -0.00095 2.04485 R3 2.61671 0.00012 0.00000 -0.00487 -0.00490 2.61181 R4 3.76637 0.01029 0.00000 0.12369 0.12367 3.89004 R5 3.94409 0.01288 0.00000 0.13763 0.13751 4.08160 R6 3.69270 0.00677 0.00000 0.09590 0.09616 3.78887 R7 2.05009 0.00010 0.00000 -0.00052 -0.00052 2.04957 R8 2.03095 0.00179 0.00000 0.00393 0.00397 2.03492 R9 3.91340 0.01098 0.00000 0.11987 0.11988 4.03329 R10 3.96820 0.01273 0.00000 0.13790 0.13788 4.10608 R11 2.04528 0.00012 0.00000 -0.00030 -0.00030 2.04499 R12 2.04428 0.00201 0.00000 -0.00081 -0.00085 2.04343 R13 2.60807 0.00113 0.00000 -0.00361 -0.00362 2.60445 R14 2.06104 -0.00004 0.00000 -0.00049 -0.00049 2.06055 R15 2.65791 0.00122 0.00000 0.00834 0.00837 2.66628 R16 2.05962 -0.00005 0.00000 -0.00040 -0.00040 2.05922 R17 2.61409 0.00082 0.00000 -0.00280 -0.00275 2.61134 R18 2.04038 0.00159 0.00000 0.00379 0.00375 2.04413 R19 2.04475 0.00011 0.00000 0.00048 0.00048 2.04523 A1 2.02429 -0.00037 0.00000 -0.00471 -0.00464 2.01965 A2 2.14619 -0.00059 0.00000 -0.00991 -0.01029 2.13590 A3 1.86496 0.00171 0.00000 0.03617 0.03633 1.90129 A4 2.08772 0.00079 0.00000 0.00771 0.00756 2.09528 A5 1.76404 0.00008 0.00000 -0.00223 -0.00213 1.76191 A6 1.27222 -0.00146 0.00000 -0.03441 -0.03454 1.23768 A7 2.09179 0.00039 0.00000 0.00426 0.00415 2.09594 A8 2.14712 -0.00080 0.00000 -0.01182 -0.01221 2.13491 A9 1.71643 -0.00037 0.00000 -0.00230 -0.00225 1.71419 A10 1.99976 -0.00004 0.00000 -0.00189 -0.00191 1.99785 A11 1.35634 -0.00002 0.00000 -0.01246 -0.01243 1.34390 A12 1.89357 0.00200 0.00000 0.04465 0.04478 1.93835 A13 1.24372 -0.00189 0.00000 -0.04268 -0.04271 1.20102 A14 1.56435 -0.00051 0.00000 -0.01442 -0.01438 1.54997 A15 1.75957 0.00013 0.00000 0.02696 0.02703 1.78660 A16 1.62966 0.00119 0.00000 0.00126 0.00124 1.63089 A17 1.97574 -0.00017 0.00000 -0.00031 -0.00027 1.97547 A18 2.10537 0.00000 0.00000 0.00287 0.00291 2.10828 A19 2.16769 -0.00009 0.00000 -0.00652 -0.00670 2.16098 A20 1.34868 -0.00043 0.00000 -0.02818 -0.02833 1.32035 A21 1.70427 -0.00136 0.00000 -0.04051 -0.04034 1.66393 A22 2.08652 0.00015 0.00000 0.00366 0.00372 2.09024 A23 2.12336 -0.00013 0.00000 -0.00313 -0.00332 2.12004 A24 2.06528 -0.00014 0.00000 -0.00178 -0.00170 2.06358 A25 2.06770 -0.00013 0.00000 -0.00216 -0.00213 2.06557 A26 2.11731 -0.00008 0.00000 -0.00181 -0.00194 2.11537 A27 2.09040 0.00011 0.00000 0.00254 0.00258 2.09298 A28 1.61606 0.00128 0.00000 -0.00274 -0.00274 1.61332 A29 1.85701 0.00104 0.00000 0.03310 0.03301 1.89003 A30 1.55679 -0.00098 0.00000 -0.01602 -0.01596 1.54084 A31 2.12984 -0.00020 0.00000 0.00065 0.00043 2.13027 A32 2.10735 -0.00016 0.00000 0.00009 0.00008 2.10743 A33 1.98815 -0.00016 0.00000 -0.00610 -0.00600 1.98215 A34 1.26650 -0.00112 0.00000 -0.03473 -0.03478 1.23172 D1 1.50595 -0.00044 0.00000 0.00728 0.00714 1.51308 D2 -1.87538 -0.00117 0.00000 -0.02418 -0.02401 -1.89939 D3 0.14619 0.00004 0.00000 -0.00229 -0.00206 0.14413 D4 -2.81035 0.00167 0.00000 0.03231 0.03227 -2.77808 D5 -0.00220 0.00000 0.00000 -0.00231 -0.00228 -0.00447 D6 2.06661 0.00189 0.00000 0.04774 0.04770 2.11431 D7 0.08318 0.00075 0.00000 -0.00198 -0.00191 0.08127 D8 2.89134 -0.00092 0.00000 -0.03660 -0.03646 2.85487 D9 -1.32304 0.00097 0.00000 0.01346 0.01351 -1.30953 D10 1.40246 -0.00032 0.00000 -0.00798 -0.00804 1.39442 D11 -2.07258 -0.00199 0.00000 -0.04260 -0.04259 -2.11517 D12 -0.00377 -0.00011 0.00000 0.00746 0.00739 0.00362 D13 -0.27899 -0.00063 0.00000 -0.00444 -0.00466 -0.28365 D14 1.98455 -0.00041 0.00000 0.00110 0.00102 1.98557 D15 -2.24675 -0.00015 0.00000 -0.00199 -0.00200 -2.24875 D16 -0.26458 -0.00042 0.00000 -0.00321 -0.00339 -0.26798 D17 1.93046 -0.00015 0.00000 -0.00397 -0.00405 1.92641 D18 1.87125 0.00082 0.00000 0.02877 0.02856 1.89982 D19 -1.58780 -0.00068 0.00000 -0.00299 -0.00300 -1.59080 D20 -0.11093 0.00013 0.00000 0.00138 0.00119 -0.10974 D21 -2.03676 0.00041 0.00000 -0.00197 -0.00209 -2.03885 D22 2.17165 -0.00004 0.00000 -0.00614 -0.00623 2.16542 D23 0.21537 0.00021 0.00000 0.00370 0.00390 0.21927 D24 -1.96189 -0.00045 0.00000 -0.00575 -0.00572 -1.96760 D25 0.21148 0.00010 0.00000 0.00240 0.00255 0.21403 D26 2.21401 -0.00026 0.00000 -0.00511 -0.00519 2.20883 D27 0.13878 -0.00011 0.00000 -0.00345 -0.00329 0.13549 D28 -0.29048 0.00081 0.00000 0.00827 0.00795 -0.28253 D29 1.78439 -0.00065 0.00000 -0.00757 -0.00736 1.77704 D30 1.35513 0.00026 0.00000 0.00415 0.00389 1.35902 D31 -1.63567 -0.00166 0.00000 -0.02263 -0.02232 -1.65799 D32 -2.06493 -0.00075 0.00000 -0.01090 -0.01108 -2.07601 D33 1.56398 0.00020 0.00000 -0.00698 -0.00699 1.55699 D34 -1.43961 0.00117 0.00000 0.00383 0.00384 -1.43576 D35 -0.03421 0.00009 0.00000 0.00885 0.00883 -0.02538 D36 -3.03779 0.00106 0.00000 0.01966 0.01966 -3.01813 D37 -2.87779 0.00120 0.00000 0.02559 0.02551 -2.85228 D38 0.40181 0.00216 0.00000 0.03640 0.03634 0.43815 D39 2.99506 -0.00103 0.00000 -0.01192 -0.01195 2.98311 D40 -0.01253 -0.00016 0.00000 0.00016 0.00008 -0.01245 D41 -0.01015 -0.00010 0.00000 -0.00165 -0.00169 -0.01184 D42 -3.01774 0.00077 0.00000 0.01042 0.01034 -3.00740 D43 1.47249 -0.00047 0.00000 0.00110 0.00104 1.47353 D44 -0.46839 -0.00255 0.00000 -0.03742 -0.03741 -0.50580 D45 3.05392 -0.00086 0.00000 -0.01919 -0.01916 3.03475 D46 -1.53338 0.00043 0.00000 0.01368 0.01362 -1.51977 D47 2.80892 -0.00166 0.00000 -0.02483 -0.02483 2.78408 D48 0.04804 0.00004 0.00000 -0.00660 -0.00659 0.04145 D49 -0.10834 0.00019 0.00000 0.00229 0.00219 -0.10615 D50 1.70456 0.00246 0.00000 0.02285 0.02291 1.72747 D51 -1.79391 0.00088 0.00000 0.00690 0.00697 -1.78694 Item Value Threshold Converged? Maximum Force 0.012884 0.000450 NO RMS Force 0.002573 0.000300 NO Maximum Displacement 0.109129 0.001800 NO RMS Displacement 0.021712 0.001200 NO Predicted change in Energy=-6.758111D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.604164 1.235831 -1.590735 2 1 0 1.794093 0.655468 -1.997997 3 1 0 3.522531 0.694553 -1.404911 4 6 0 2.606952 2.617812 -1.609292 5 1 0 3.540763 3.161015 -1.513069 6 1 0 1.800335 3.189513 -2.036019 7 6 0 1.756362 0.506344 0.156408 8 1 0 1.715113 -0.570592 0.058544 9 1 0 2.736379 0.871660 0.430996 10 6 0 0.601145 1.249253 0.270584 11 1 0 -0.368213 0.750969 0.238627 12 6 0 0.627553 2.659803 0.250909 13 1 0 -0.320294 3.194307 0.193271 14 6 0 1.817536 3.351917 0.130678 15 1 0 2.754208 2.950773 0.493751 16 1 0 1.822617 4.428254 0.017448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076521 0.000000 3 H 1.082087 1.827779 0.000000 4 C 1.382108 2.159311 2.139856 0.000000 5 H 2.142331 3.092536 2.468900 1.084588 0.000000 6 H 2.159002 2.534338 3.096624 1.076833 1.817520 7 C 2.074471 2.159890 2.364845 2.880885 3.608118 8 H 2.602634 2.395584 2.647462 3.707152 4.441606 9 H 2.058518 2.614316 2.004983 2.688600 3.109271 10 C 2.734369 2.631001 3.413132 3.070855 3.934159 11 H 3.523731 3.112423 4.224013 3.968818 4.914962 12 C 3.053905 3.230442 3.871026 2.716639 3.442327 13 H 3.945980 3.964592 4.854921 3.485735 4.221429 14 C 2.838990 3.435497 3.510929 2.046847 2.389112 15 H 2.703446 3.521229 3.047255 2.134323 2.165685 16 H 3.659048 4.277470 4.342043 2.557179 2.626862 6 7 8 9 10 6 H 0.000000 7 C 3.465266 0.000000 8 H 4.304980 1.082160 0.000000 9 H 3.512091 1.081336 1.806044 0.000000 10 C 3.243931 1.378215 2.144230 2.174289 0.000000 11 H 3.977828 2.140191 2.473701 3.112886 1.090396 12 C 2.624129 2.433213 3.413978 2.770746 1.410935 13 H 3.076821 3.396911 4.281997 3.846356 2.153663 14 C 2.172843 2.846346 3.924509 2.661980 2.433182 15 H 2.714149 2.661715 3.697180 2.080137 2.753299 16 H 2.398271 3.924931 5.000172 3.695315 3.414985 11 12 13 14 15 11 H 0.000000 12 C 2.152986 0.000000 13 H 2.444229 1.089693 0.000000 14 C 3.399129 1.381859 2.144545 0.000000 15 H 3.828020 2.160161 3.098735 1.081708 0.000000 16 H 4.286150 2.147114 2.479033 1.082289 1.810436 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 1.344678 -0.858825 -0.265560 2 1 0 0.953012 -1.398564 -1.110651 3 1 0 1.836049 -1.459533 0.488507 4 6 0 1.516374 0.512519 -0.278176 5 1 0 2.202247 0.981075 0.419222 6 1 0 1.271335 1.115576 -1.135992 7 6 0 -0.527252 -1.378271 0.462094 8 1 0 -0.615005 -2.452251 0.362403 9 1 0 0.053583 -1.076648 1.322874 10 6 0 -1.370113 -0.534318 -0.228417 11 1 0 -2.119890 -0.950328 -0.902013 12 6 0 -1.177013 0.863339 -0.226036 13 1 0 -1.776290 1.469628 -0.904793 14 6 0 -0.141185 1.441697 0.482551 15 1 0 0.261522 0.992273 1.380292 16 1 0 0.060498 2.501928 0.401411 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4772025 3.9496303 2.4399397 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 144.7297259704 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: "\\icnas1.cc.ic.ac.uk\mas314\!THIS IS COMPUTATIONJAL TRANSITON SRUXHTERIER\Exercise1\Molecule_PM6_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 0.000544 0.005675 0.004136 Ang= 0.81 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) = 0.122163492043 A.U. after 15 cycles NFock= 14 Conv=0.28D-08 -V/T= 1.0058 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 -0.001802251 0.001679559 -0.005242584 2 1 0.000398427 -0.000494234 -0.012093227 3 1 0.001713254 -0.001081053 -0.004350787 4 6 -0.001399373 0.000176674 -0.003914488 5 1 -0.000052552 0.000244787 -0.000683179 6 1 -0.000444601 -0.000247797 -0.011924486 7 6 -0.000568283 0.000281911 0.005250176 8 1 -0.000047847 0.000027336 -0.000911796 9 1 0.000597857 -0.000946097 0.015340573 10 6 -0.000245472 0.000775909 0.001699425 11 1 0.000020100 0.000089271 0.000314377 12 6 0.000004402 -0.000149372 0.001556897 13 1 0.000049938 -0.000085489 -0.000029617 14 6 0.000191778 -0.001513640 0.005673772 15 1 0.001479618 0.001284744 0.010436555 16 1 0.000105005 -0.000042507 -0.001121610 ------------------------------------------------------------------- Cartesian Forces: Max 0.015340573 RMS 0.004040379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009081414 RMS 0.001828228 Search for a saddle point. Step number 10 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 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09001 0.00632 0.00955 0.01170 0.01369 Eigenvalues --- 0.01630 0.01654 0.01828 0.02023 0.02141 Eigenvalues --- 0.02429 0.02570 0.02697 0.03584 0.04194 Eigenvalues --- 0.04382 0.05080 0.05569 0.06368 0.06497 Eigenvalues --- 0.06720 0.07536 0.08278 0.08766 0.10879 Eigenvalues --- 0.11418 0.12961 0.13580 0.18285 0.19122 Eigenvalues --- 0.21807 0.23384 0.25260 0.25633 0.27464 Eigenvalues --- 0.27641 0.27897 0.29034 0.34178 0.68182 Eigenvalues --- 0.69814 0.76817 Eigenvectors required to have negative eigenvalues: A34 A29 D11 R10 D6 1 -0.21533 0.21388 -0.20983 -0.20641 0.20391 A12 A13 D8 A20 A15 1 0.20283 -0.20131 -0.19525 -0.19028 0.18698 RFO step: Lambda0=8.492256741D-05 Lambda=-1.02499446D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.558 Iteration 1 RMS(Cart)= 0.02155261 RMS(Int)= 0.00028986 Iteration 2 RMS(Cart)= 0.00031465 RMS(Int)= 0.00012206 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00012206 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03433 0.00119 0.00000 0.00309 0.00315 2.03748 R2 2.04485 0.00037 0.00000 0.00028 0.00001 2.04486 R3 2.61181 0.00045 0.00000 -0.00142 -0.00131 2.61050 R4 3.89004 0.00765 0.00000 0.12863 0.12861 4.01864 R5 4.08160 0.00908 0.00000 0.13319 0.13308 4.21468 R6 3.78887 0.00518 0.00000 0.09988 0.10016 3.88903 R7 2.04957 0.00002 0.00000 -0.00048 -0.00048 2.04910 R8 2.03492 0.00101 0.00000 0.00421 0.00428 2.03920 R9 4.03329 0.00780 0.00000 0.11897 0.11902 4.15230 R10 4.10608 0.00887 0.00000 0.13379 0.13376 4.23983 R11 2.04499 0.00006 0.00000 -0.00041 -0.00041 2.04457 R12 2.04343 0.00139 0.00000 -0.00088 -0.00086 2.04257 R13 2.60445 0.00039 0.00000 -0.00268 -0.00273 2.60172 R14 2.06055 -0.00007 0.00000 0.00003 0.00003 2.06058 R15 2.66628 -0.00078 0.00000 -0.00261 -0.00272 2.66356 R16 2.05922 -0.00008 0.00000 0.00019 0.00019 2.05942 R17 2.61134 -0.00018 0.00000 -0.00337 -0.00342 2.60791 R18 2.04413 0.00068 0.00000 0.00106 0.00103 2.04517 R19 2.04523 0.00008 0.00000 0.00032 0.00032 2.04555 A1 2.01965 -0.00027 0.00000 -0.00623 -0.00613 2.01351 A2 2.13590 -0.00044 0.00000 -0.00259 -0.00279 2.13310 A3 1.90129 0.00137 0.00000 0.03530 0.03532 1.93661 A4 2.09528 0.00059 0.00000 0.00246 0.00226 2.09754 A5 1.76191 -0.00016 0.00000 -0.00801 -0.00792 1.75399 A6 1.23768 -0.00122 0.00000 -0.03478 -0.03480 1.20288 A7 2.09594 0.00036 0.00000 0.00315 0.00301 2.09895 A8 2.13491 -0.00054 0.00000 -0.00712 -0.00737 2.12755 A9 1.71419 -0.00039 0.00000 -0.00608 -0.00602 1.70817 A10 1.99785 -0.00012 0.00000 -0.00374 -0.00365 1.99420 A11 1.34390 -0.00011 0.00000 -0.01489 -0.01484 1.32907 A12 1.93835 0.00150 0.00000 0.04233 0.04235 1.98070 A13 1.20102 -0.00146 0.00000 -0.04107 -0.04102 1.16000 A14 1.54997 -0.00053 0.00000 -0.01791 -0.01785 1.53211 A15 1.78660 0.00047 0.00000 0.03196 0.03200 1.81860 A16 1.63089 0.00053 0.00000 -0.00172 -0.00174 1.62915 A17 1.97547 0.00000 0.00000 0.00190 0.00194 1.97740 A18 2.10828 0.00011 0.00000 0.00191 0.00186 2.11014 A19 2.16098 -0.00027 0.00000 -0.00750 -0.00758 2.15340 A20 1.32035 -0.00066 0.00000 -0.03247 -0.03254 1.28781 A21 1.66393 -0.00127 0.00000 -0.04413 -0.04392 1.62001 A22 2.09024 0.00005 0.00000 0.00241 0.00250 2.09275 A23 2.12004 0.00010 0.00000 -0.00418 -0.00442 2.11563 A24 2.06358 -0.00022 0.00000 0.00069 0.00079 2.06437 A25 2.06557 -0.00024 0.00000 0.00054 0.00063 2.06620 A26 2.11537 0.00022 0.00000 -0.00368 -0.00392 2.11144 A27 2.09298 -0.00004 0.00000 0.00175 0.00185 2.09483 A28 1.61332 0.00058 0.00000 -0.00504 -0.00500 1.60832 A29 1.89003 0.00098 0.00000 0.03351 0.03343 1.92345 A30 1.54084 -0.00082 0.00000 -0.01841 -0.01837 1.52246 A31 2.13027 -0.00028 0.00000 -0.00250 -0.00261 2.12766 A32 2.10743 -0.00005 0.00000 0.00048 0.00043 2.10786 A33 1.98215 0.00003 0.00000 -0.00188 -0.00179 1.98037 A34 1.23172 -0.00097 0.00000 -0.03426 -0.03429 1.19743 D1 1.51308 -0.00028 0.00000 0.00605 0.00576 1.51884 D2 -1.89939 -0.00064 0.00000 -0.01965 -0.01983 -1.91922 D3 0.14413 0.00004 0.00000 -0.00121 -0.00103 0.14310 D4 -2.77808 0.00096 0.00000 0.02264 0.02268 -2.75540 D5 -0.00447 -0.00003 0.00000 -0.00318 -0.00315 -0.00763 D6 2.11431 0.00130 0.00000 0.04315 0.04315 2.15746 D7 0.08127 0.00045 0.00000 -0.00547 -0.00541 0.07586 D8 2.85487 -0.00054 0.00000 -0.03129 -0.03124 2.82363 D9 -1.30953 0.00079 0.00000 0.01504 0.01506 -1.29447 D10 1.39442 -0.00046 0.00000 -0.01589 -0.01591 1.37851 D11 -2.11517 -0.00145 0.00000 -0.04171 -0.04174 -2.15691 D12 0.00362 -0.00012 0.00000 0.00462 0.00456 0.00818 D13 -0.28365 -0.00046 0.00000 -0.00612 -0.00635 -0.29000 D14 1.98557 -0.00034 0.00000 0.00499 0.00492 1.99049 D15 -2.24875 -0.00025 0.00000 -0.00565 -0.00557 -2.25432 D16 -0.26798 -0.00034 0.00000 -0.00551 -0.00570 -0.27367 D17 1.92641 -0.00034 0.00000 -0.00651 -0.00652 1.91989 D18 1.89982 0.00051 0.00000 0.02539 0.02545 1.92527 D19 -1.59080 -0.00033 0.00000 0.00230 0.00241 -1.58838 D20 -0.10974 0.00013 0.00000 0.00173 0.00156 -0.10818 D21 -2.03885 0.00023 0.00000 -0.00632 -0.00645 -2.04530 D22 2.16542 -0.00021 0.00000 -0.01012 -0.01029 2.15513 D23 0.21927 0.00010 0.00000 0.00279 0.00295 0.22222 D24 -1.96760 -0.00019 0.00000 -0.00284 -0.00282 -1.97042 D25 0.21403 0.00004 0.00000 0.00174 0.00188 0.21591 D26 2.20883 -0.00011 0.00000 -0.00278 -0.00293 2.20590 D27 0.13549 -0.00006 0.00000 -0.00207 -0.00193 0.13355 D28 -0.28253 0.00053 0.00000 0.00888 0.00850 -0.27403 D29 1.77704 -0.00044 0.00000 -0.00737 -0.00713 1.76990 D30 1.35902 0.00015 0.00000 0.00358 0.00331 1.36232 D31 -1.65799 -0.00098 0.00000 -0.02062 -0.02033 -1.67832 D32 -2.07601 -0.00039 0.00000 -0.00966 -0.00989 -2.08590 D33 1.55699 -0.00011 0.00000 -0.01424 -0.01422 1.54276 D34 -1.43576 0.00041 0.00000 -0.00570 -0.00565 -1.44142 D35 -0.02538 0.00018 0.00000 0.00754 0.00753 -0.01785 D36 -3.01813 0.00070 0.00000 0.01608 0.01610 -3.00203 D37 -2.85228 0.00078 0.00000 0.02191 0.02185 -2.83044 D38 0.43815 0.00130 0.00000 0.03045 0.03042 0.46857 D39 2.98311 -0.00058 0.00000 -0.01016 -0.01021 2.97291 D40 -0.01245 -0.00012 0.00000 0.00058 0.00054 -0.01192 D41 -0.01184 -0.00009 0.00000 -0.00190 -0.00192 -0.01376 D42 -3.00740 0.00038 0.00000 0.00884 0.00882 -2.99858 D43 1.47353 0.00001 0.00000 0.00750 0.00742 1.48095 D44 -0.50580 -0.00150 0.00000 -0.02912 -0.02911 -0.53491 D45 3.03475 -0.00060 0.00000 -0.01692 -0.01693 3.01782 D46 -1.51977 0.00050 0.00000 0.01852 0.01845 -1.50132 D47 2.78408 -0.00101 0.00000 -0.01810 -0.01808 2.76600 D48 0.04145 -0.00011 0.00000 -0.00590 -0.00590 0.03555 D49 -0.10615 0.00016 0.00000 0.00248 0.00237 -0.10378 D50 1.72747 0.00148 0.00000 0.01943 0.01941 1.74688 D51 -1.78694 0.00063 0.00000 0.00854 0.00853 -1.77841 Item Value Threshold Converged? Maximum Force 0.009081 0.000450 NO RMS Force 0.001828 0.000300 NO Maximum Displacement 0.102241 0.001800 NO RMS Displacement 0.021628 0.001200 NO Predicted change in Energy=-4.611984D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.596217 1.237553 -1.608720 2 1 0 1.802607 0.656842 -2.050814 3 1 0 3.512369 0.696387 -1.411919 4 6 0 2.595575 2.618863 -1.625831 5 1 0 3.524150 3.167181 -1.512343 6 1 0 1.801458 3.183015 -2.090123 7 6 0 1.759662 0.510929 0.174304 8 1 0 1.723638 -0.564476 0.061147 9 1 0 2.729127 0.876088 0.482690 10 6 0 0.602875 1.249829 0.280910 11 1 0 -0.366265 0.752196 0.234840 12 6 0 0.631653 2.658891 0.260947 13 1 0 -0.314061 3.195391 0.187139 14 6 0 1.824585 3.343441 0.147638 15 1 0 2.751360 2.946698 0.541286 16 1 0 1.836292 4.418050 0.018041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078187 0.000000 3 H 1.082094 1.825661 0.000000 4 C 1.381416 2.158456 2.140604 0.000000 5 H 2.143318 3.091191 2.472862 1.084335 0.000000 6 H 2.155971 2.526479 3.093623 1.079100 1.817071 7 C 2.099282 2.230310 2.371178 2.895276 3.607474 8 H 2.607137 2.440950 2.638041 3.706726 4.432040 9 H 2.126575 2.706501 2.057986 2.738788 3.140274 10 C 2.746682 2.688480 3.411323 3.079085 3.927574 11 H 3.522866 3.152351 4.214112 3.964725 4.901033 12 C 3.061922 3.274686 3.866320 2.723696 3.430663 13 H 3.940552 3.991609 4.841857 3.476381 4.197725 14 C 2.848679 3.471525 3.505386 2.065099 2.382252 15 H 2.750959 3.586440 3.075394 2.197303 2.205268 16 H 3.652314 4.292782 4.324905 2.552627 2.599156 6 7 8 9 10 6 H 0.000000 7 C 3.502774 0.000000 8 H 4.321772 1.081942 0.000000 9 H 3.577967 1.080882 1.806635 0.000000 10 C 3.285667 1.376770 2.143854 2.168258 0.000000 11 H 4.001670 2.140430 2.476185 3.107770 1.090410 12 C 2.677812 2.427684 3.409171 2.761694 1.409497 13 H 3.108295 3.392171 4.278398 3.837643 2.152852 14 C 2.243624 2.833382 3.910178 2.649205 2.427663 15 H 2.807575 2.655394 3.689864 2.071559 2.750118 16 H 2.443539 3.910996 4.983986 3.682194 3.409991 11 12 13 14 15 11 H 0.000000 12 C 2.152210 0.000000 13 H 2.444218 1.089796 0.000000 14 C 3.394405 1.380049 2.144128 0.000000 15 H 3.824832 2.157448 3.095816 1.082255 0.000000 16 H 4.282143 2.145880 2.479417 1.082459 1.809976 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 1.360639 -0.853636 -0.259812 2 1 0 1.021368 -1.401102 -1.124488 3 1 0 1.831799 -1.449645 0.510713 4 6 0 1.524072 0.518004 -0.274044 5 1 0 2.180953 0.997511 0.443148 6 1 0 1.325722 1.106776 -1.156349 7 6 0 -0.537805 -1.373460 0.470035 8 1 0 -0.605596 -2.448042 0.363847 9 1 0 -0.003884 -1.064435 1.357581 10 6 0 -1.367874 -0.538642 -0.243799 11 1 0 -2.094403 -0.959409 -0.939577 12 6 0 -1.178105 0.858016 -0.240024 13 1 0 -1.754794 1.461100 -0.941004 14 6 0 -0.160346 1.434579 0.492285 15 1 0 0.200685 0.996237 1.413583 16 1 0 0.054666 2.491847 0.404701 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4706829 3.8993884 2.4365802 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 144.4733302796 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: "\\icnas1.cc.ic.ac.uk\mas314\!THIS IS COMPUTATIONJAL TRANSITON SRUXHTERIER\Exercise1\Molecule_PM6_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 0.000681 0.006141 -0.001835 Ang= 0.74 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.117468172690 A.U. after 15 cycles NFock= 14 Conv=0.18D-08 -V/T= 1.0056 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 -0.001425767 0.002001297 -0.003705561 2 1 0.000383995 0.000033756 -0.007772326 3 1 0.001220623 -0.000986179 -0.003269181 4 6 -0.001303238 -0.000886522 -0.003020153 5 1 -0.000145772 0.000219325 -0.000225337 6 1 -0.000222294 -0.000434475 -0.007417431 7 6 -0.000194137 -0.000712855 0.003489073 8 1 0.000009651 0.000013336 -0.000656847 9 1 0.000678851 -0.000565973 0.011097015 10 6 -0.000501613 -0.001696699 0.000739222 11 1 -0.000016720 0.000008642 0.000193562 12 6 -0.000348812 0.001967181 0.000565369 13 1 0.000006660 -0.000026978 -0.000038437 14 6 0.000463972 0.000399858 0.004044789 15 1 0.001299523 0.000673711 0.006707898 16 1 0.000095077 -0.000007424 -0.000731655 ------------------------------------------------------------------- Cartesian Forces: Max 0.011097015 RMS 0.002776320 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005744149 RMS 0.001235446 Search for a saddle point. Step number 11 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 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08996 0.00615 0.00953 0.01154 0.01347 Eigenvalues --- 0.01625 0.01640 0.01818 0.01871 0.02102 Eigenvalues --- 0.02427 0.02564 0.02632 0.03564 0.04153 Eigenvalues --- 0.04304 0.05021 0.05536 0.06326 0.06447 Eigenvalues --- 0.06681 0.07499 0.08221 0.08709 0.10860 Eigenvalues --- 0.11390 0.12918 0.13551 0.18067 0.18906 Eigenvalues --- 0.21749 0.23350 0.25234 0.25622 0.27458 Eigenvalues --- 0.27637 0.27890 0.29014 0.34130 0.68121 Eigenvalues --- 0.69754 0.76785 Eigenvectors required to have negative eigenvalues: R10 A34 A29 D11 R5 1 0.22304 0.21149 -0.20987 0.20403 0.19920 A12 D6 A13 D8 R9 1 -0.19791 -0.19790 0.19628 0.19159 0.18801 RFO step: Lambda0=1.026225384D-04 Lambda=-5.98110042D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.640 Iteration 1 RMS(Cart)= 0.02164597 RMS(Int)= 0.00039992 Iteration 2 RMS(Cart)= 0.00038897 RMS(Int)= 0.00015988 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00015988 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03748 0.00065 0.00000 0.00102 0.00099 2.03847 R2 2.04486 0.00044 0.00000 -0.00131 -0.00160 2.04326 R3 2.61050 -0.00015 0.00000 -0.00228 -0.00233 2.60817 R4 4.01864 0.00551 0.00000 0.13013 0.13005 4.14869 R5 4.21468 0.00574 0.00000 0.12387 0.12377 4.33845 R6 3.88903 0.00374 0.00000 0.11243 0.11271 4.00174 R7 2.04910 -0.00004 0.00000 -0.00049 -0.00049 2.04860 R8 2.03920 0.00063 0.00000 0.00368 0.00371 2.04291 R9 4.15230 0.00526 0.00000 0.10656 0.10661 4.25891 R10 4.23983 0.00554 0.00000 0.12554 0.12554 4.36537 R11 2.04457 0.00006 0.00000 -0.00013 -0.00013 2.04444 R12 2.04257 0.00134 0.00000 0.00040 0.00044 2.04301 R13 2.60172 0.00065 0.00000 0.00163 0.00165 2.60337 R14 2.06058 0.00000 0.00000 -0.00088 -0.00088 2.05969 R15 2.66356 0.00206 0.00000 0.00810 0.00816 2.67172 R16 2.05942 -0.00002 0.00000 -0.00046 -0.00046 2.05895 R17 2.60791 0.00045 0.00000 0.00099 0.00102 2.60894 R18 2.04517 0.00076 0.00000 0.00474 0.00466 2.04983 R19 2.04555 0.00008 0.00000 0.00029 0.00029 2.04584 A1 2.01351 -0.00030 0.00000 -0.00389 -0.00395 2.00957 A2 2.13310 -0.00045 0.00000 -0.01470 -0.01513 2.11797 A3 1.93661 0.00083 0.00000 0.04287 0.04303 1.97964 A4 2.09754 0.00062 0.00000 0.00711 0.00676 2.10430 A5 1.75399 0.00025 0.00000 -0.00231 -0.00220 1.75180 A6 1.20288 -0.00063 0.00000 -0.04126 -0.04150 1.16138 A7 2.09895 0.00022 0.00000 0.00435 0.00427 2.10322 A8 2.12755 -0.00041 0.00000 -0.01518 -0.01565 2.11189 A9 1.70817 0.00018 0.00000 0.00305 0.00308 1.71124 A10 1.99420 -0.00005 0.00000 0.00109 0.00125 1.99544 A11 1.32907 -0.00030 0.00000 -0.02015 -0.02011 1.30895 A12 1.98070 0.00080 0.00000 0.04327 0.04345 2.02415 A13 1.16000 -0.00072 0.00000 -0.04062 -0.04070 1.11930 A14 1.53211 -0.00020 0.00000 -0.01749 -0.01745 1.51466 A15 1.81860 0.00042 0.00000 0.04359 0.04373 1.86233 A16 1.62915 -0.00008 0.00000 -0.00697 -0.00707 1.62208 A17 1.97740 -0.00005 0.00000 0.00124 0.00125 1.97865 A18 2.11014 0.00010 0.00000 0.00119 0.00113 2.11127 A19 2.15340 -0.00009 0.00000 -0.00825 -0.00841 2.14500 A20 1.28781 -0.00063 0.00000 -0.04414 -0.04426 1.24354 A21 1.62001 -0.00109 0.00000 -0.05571 -0.05545 1.56457 A22 2.09275 0.00003 0.00000 0.00221 0.00224 2.09499 A23 2.11563 0.00002 0.00000 -0.00250 -0.00264 2.11299 A24 2.06437 -0.00011 0.00000 -0.00118 -0.00114 2.06324 A25 2.06620 -0.00014 0.00000 -0.00203 -0.00200 2.06419 A26 2.11144 0.00010 0.00000 -0.00047 -0.00060 2.11085 A27 2.09483 -0.00002 0.00000 0.00089 0.00093 2.09575 A28 1.60832 -0.00011 0.00000 -0.01356 -0.01354 1.59478 A29 1.92345 0.00056 0.00000 0.02963 0.02955 1.95301 A30 1.52246 -0.00027 0.00000 -0.00916 -0.00910 1.51337 A31 2.12766 -0.00009 0.00000 0.00493 0.00485 2.13251 A32 2.10786 0.00004 0.00000 -0.00042 -0.00040 2.10746 A33 1.98037 -0.00002 0.00000 -0.00725 -0.00722 1.97315 A34 1.19743 -0.00061 0.00000 -0.03240 -0.03243 1.16500 D1 1.51884 -0.00039 0.00000 0.01361 0.01348 1.53233 D2 -1.91922 -0.00076 0.00000 -0.02748 -0.02721 -1.94643 D3 0.14310 0.00001 0.00000 -0.00265 -0.00243 0.14067 D4 -2.75540 0.00077 0.00000 0.03362 0.03353 -2.72187 D5 -0.00763 0.00004 0.00000 0.00451 0.00455 -0.00308 D6 2.15746 0.00101 0.00000 0.05512 0.05502 2.21248 D7 0.07586 0.00022 0.00000 -0.01143 -0.01137 0.06449 D8 2.82363 -0.00051 0.00000 -0.04054 -0.04035 2.78328 D9 -1.29447 0.00046 0.00000 0.01007 0.01012 -1.28434 D10 1.37851 -0.00027 0.00000 -0.01253 -0.01254 1.36597 D11 -2.15691 -0.00100 0.00000 -0.04165 -0.04152 -2.19843 D12 0.00818 -0.00004 0.00000 0.00897 0.00896 0.01713 D13 -0.29000 -0.00021 0.00000 -0.00231 -0.00260 -0.29260 D14 1.99049 -0.00011 0.00000 0.00288 0.00283 1.99332 D15 -2.25432 -0.00008 0.00000 -0.00206 -0.00197 -2.25629 D16 -0.27367 -0.00015 0.00000 -0.00236 -0.00259 -0.27626 D17 1.91989 -0.00018 0.00000 -0.00254 -0.00264 1.91725 D18 1.92527 0.00075 0.00000 0.03132 0.03109 1.95636 D19 -1.58838 0.00013 0.00000 0.00477 0.00471 -1.58368 D20 -0.10818 0.00009 0.00000 -0.00041 -0.00058 -0.10876 D21 -2.04530 -0.00006 0.00000 -0.00123 -0.00147 -2.04677 D22 2.15513 -0.00024 0.00000 -0.00468 -0.00491 2.15022 D23 0.22222 0.00000 0.00000 0.00589 0.00614 0.22836 D24 -1.97042 -0.00005 0.00000 -0.00385 -0.00357 -1.97400 D25 0.21591 -0.00003 0.00000 0.00422 0.00438 0.22028 D26 2.20590 -0.00009 0.00000 -0.00376 -0.00372 2.20218 D27 0.13355 -0.00008 0.00000 -0.00357 -0.00335 0.13020 D28 -0.27403 0.00020 0.00000 0.00674 0.00627 -0.26776 D29 1.76990 -0.00012 0.00000 -0.00336 -0.00300 1.76690 D30 1.36232 0.00015 0.00000 0.00695 0.00661 1.36894 D31 -1.67832 -0.00024 0.00000 -0.02351 -0.02310 -1.70141 D32 -2.08590 0.00003 0.00000 -0.01321 -0.01348 -2.09937 D33 1.54276 0.00000 0.00000 -0.01525 -0.01526 1.52751 D34 -1.44142 0.00047 0.00000 -0.00411 -0.00409 -1.44551 D35 -0.01785 0.00028 0.00000 0.00926 0.00928 -0.00857 D36 -3.00203 0.00074 0.00000 0.02040 0.02044 -2.98158 D37 -2.83044 0.00043 0.00000 0.03106 0.03100 -2.79943 D38 0.46857 0.00090 0.00000 0.04220 0.04217 0.51074 D39 2.97291 -0.00048 0.00000 -0.00899 -0.00901 2.96389 D40 -0.01192 -0.00004 0.00000 0.00265 0.00260 -0.00932 D41 -0.01376 -0.00004 0.00000 0.00167 0.00166 -0.01210 D42 -2.99858 0.00040 0.00000 0.01331 0.01327 -2.98531 D43 1.48095 -0.00029 0.00000 -0.00164 -0.00169 1.47926 D44 -0.53491 -0.00086 0.00000 -0.03003 -0.03001 -0.56493 D45 3.01782 -0.00067 0.00000 -0.02037 -0.02033 2.99750 D46 -1.50132 0.00017 0.00000 0.01046 0.01039 -1.49092 D47 2.76600 -0.00041 0.00000 -0.01794 -0.01793 2.74807 D48 0.03555 -0.00022 0.00000 -0.00827 -0.00824 0.02731 D49 -0.10378 0.00012 0.00000 0.00100 0.00095 -0.10283 D50 1.74688 0.00034 0.00000 0.00841 0.00855 1.75543 D51 -1.77841 0.00018 0.00000 0.00063 0.00077 -1.77765 Item Value Threshold Converged? Maximum Force 0.005744 0.000450 NO RMS Force 0.001235 0.000300 NO Maximum Displacement 0.112468 0.001800 NO RMS Displacement 0.021738 0.001200 NO Predicted change in Energy=-2.876009D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.586399 1.236525 -1.617927 2 1 0 1.809221 0.666067 -2.101856 3 1 0 3.499698 0.692738 -1.419740 4 6 0 2.580903 2.616589 -1.635295 5 1 0 3.503253 3.172196 -1.509634 6 1 0 1.796223 3.164009 -2.138590 7 6 0 1.766000 0.510345 0.188258 8 1 0 1.733075 -0.562639 0.053830 9 1 0 2.722494 0.869020 0.542205 10 6 0 0.606856 1.248223 0.287355 11 1 0 -0.362086 0.753320 0.222567 12 6 0 0.638007 2.661586 0.270030 13 1 0 -0.306447 3.197511 0.181091 14 6 0 1.833450 3.344035 0.164140 15 1 0 2.756792 2.960745 0.585036 16 1 0 1.847405 4.416609 0.017723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078710 0.000000 3 H 1.081248 1.823104 0.000000 4 C 1.380183 2.148885 2.142860 0.000000 5 H 2.144567 3.082394 2.481089 1.084075 0.000000 6 H 2.147245 2.498246 3.086382 1.081063 1.819231 7 C 2.112510 2.295809 2.371631 2.902702 3.603656 8 H 2.599985 2.482437 2.620750 3.698573 4.418929 9 H 2.195394 2.804696 2.117628 2.795631 3.181863 10 C 2.747512 2.737318 3.404595 3.076665 3.914071 11 H 3.509198 3.182000 4.196929 3.947734 4.877737 12 C 3.064540 3.313559 3.862765 2.721605 3.411386 13 H 3.930711 4.011995 4.829419 3.460278 4.168094 14 C 2.860820 3.508110 3.509193 2.079864 2.370505 15 H 2.802680 3.658255 3.116872 2.253720 2.233732 16 H 3.651629 4.308205 4.320137 2.551580 2.573561 6 7 8 9 10 6 H 0.000000 7 C 3.529457 0.000000 8 H 4.324187 1.081872 0.000000 9 H 3.648509 1.081114 1.807514 0.000000 10 C 3.312105 1.377643 2.145256 2.164410 0.000000 11 H 4.005594 2.142187 2.479903 3.103255 1.089942 12 C 2.719437 2.430410 3.411970 2.762690 1.413813 13 H 3.131016 3.393516 4.279553 3.837546 2.155258 14 C 2.310057 2.834595 3.909519 2.656884 2.431490 15 H 2.895194 2.672745 3.707345 2.092445 2.764701 16 H 2.494255 3.910832 4.980691 3.691375 3.413258 11 12 13 14 15 11 H 0.000000 12 C 2.154975 0.000000 13 H 2.445175 1.089551 0.000000 14 C 3.396409 1.380591 2.144975 0.000000 15 H 3.838165 2.162862 3.098817 1.084724 0.000000 16 H 4.282930 2.146254 2.480316 1.082611 1.807863 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 1.377413 -0.836549 -0.251169 2 1 0 1.101001 -1.385294 -1.137786 3 1 0 1.841347 -1.425763 0.527734 4 6 0 1.518726 0.536235 -0.271219 5 1 0 2.145445 1.035656 0.458863 6 1 0 1.358261 1.099312 -1.180006 7 6 0 -0.529318 -1.379212 0.478617 8 1 0 -0.563462 -2.454241 0.362017 9 1 0 -0.055111 -1.062342 1.397056 10 6 0 -1.356105 -0.559686 -0.258064 11 1 0 -2.052419 -0.991337 -0.976952 12 6 0 -1.185384 0.843771 -0.252694 13 1 0 -1.747952 1.434808 -0.974714 14 6 0 -0.190807 1.435013 0.500486 15 1 0 0.141732 1.020248 1.446009 16 1 0 0.024018 2.491519 0.402039 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4376725 3.8755441 2.4349619 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 144.2160476578 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: "\\icnas1.cc.ic.ac.uk\mas314\!THIS IS COMPUTATIONJAL TRANSITON SRUXHTERIER\Exercise1\Molecule_PM6_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 0.001268 0.005433 -0.006820 Ang= 1.01 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) = 0.114563176411 A.U. after 15 cycles NFock= 14 Conv=0.19D-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 -0.001163679 0.000414924 -0.002299603 2 1 -0.000239649 -0.000752681 -0.004301512 3 1 0.001110450 -0.000916577 -0.002013103 4 6 -0.000639310 0.000604826 -0.001984793 5 1 -0.000283336 0.000256517 0.000053412 6 1 -0.000111281 0.000215738 -0.003618443 7 6 -0.000660979 0.000293838 0.001642748 8 1 -0.000061104 0.000053821 -0.000299175 9 1 0.000599100 -0.000208056 0.007261709 10 6 0.000597357 0.001756304 -0.000091583 11 1 0.000012416 0.000071068 0.000094091 12 6 0.001020604 -0.001620226 0.000137890 13 1 0.000068031 -0.000076329 -0.000002755 14 6 0.000064103 -0.000082504 0.002394637 15 1 -0.000179776 -0.000007497 0.003475418 16 1 -0.000132946 -0.000003167 -0.000448939 ------------------------------------------------------------------- Cartesian Forces: Max 0.007261709 RMS 0.001656869 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003269234 RMS 0.000741454 Search for a saddle point. Step number 12 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 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08995 0.00642 0.00953 0.01106 0.01343 Eigenvalues --- 0.01589 0.01643 0.01663 0.01820 0.02095 Eigenvalues --- 0.02425 0.02561 0.02642 0.03532 0.04121 Eigenvalues --- 0.04289 0.04947 0.05501 0.06267 0.06392 Eigenvalues --- 0.06630 0.07464 0.08156 0.08632 0.10839 Eigenvalues --- 0.11358 0.12868 0.13517 0.17806 0.18688 Eigenvalues --- 0.21691 0.23331 0.25212 0.25615 0.27452 Eigenvalues --- 0.27633 0.27882 0.28988 0.34108 0.68074 Eigenvalues --- 0.69687 0.76779 Eigenvectors required to have negative eigenvalues: R10 A34 A29 D11 A12 1 -0.22125 -0.21179 0.20981 -0.20344 0.19867 D6 R5 A13 D8 R15 1 0.19739 -0.19684 -0.19661 -0.19121 -0.18755 RFO step: Lambda0=8.325483398D-06 Lambda=-2.67191548D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.806 Iteration 1 RMS(Cart)= 0.02240815 RMS(Int)= 0.00033817 Iteration 2 RMS(Cart)= 0.00037961 RMS(Int)= 0.00018907 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00018907 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03847 0.00076 0.00000 0.00780 0.00783 2.04630 R2 2.04326 0.00075 0.00000 -0.00003 -0.00039 2.04287 R3 2.60817 0.00113 0.00000 0.00373 0.00401 2.61218 R4 4.14869 0.00327 0.00000 0.13873 0.13862 4.28732 R5 4.33845 0.00312 0.00000 0.11523 0.11520 4.45365 R6 4.00174 0.00239 0.00000 0.12803 0.12842 4.13016 R7 2.04860 -0.00010 0.00000 -0.00110 -0.00110 2.04751 R8 2.04291 0.00025 0.00000 0.00660 0.00667 2.04958 R9 4.25891 0.00274 0.00000 0.10928 0.10925 4.36816 R10 4.36537 0.00277 0.00000 0.11339 0.11338 4.47875 R11 2.04444 -0.00001 0.00000 -0.00047 -0.00047 2.04398 R12 2.04301 0.00092 0.00000 0.00215 0.00236 2.04537 R13 2.60337 -0.00052 0.00000 -0.00097 -0.00103 2.60234 R14 2.05969 -0.00005 0.00000 0.00042 0.00042 2.06011 R15 2.67172 -0.00184 0.00000 -0.01205 -0.01233 2.65939 R16 2.05895 -0.00010 0.00000 0.00063 0.00063 2.05958 R17 2.60894 -0.00101 0.00000 -0.00470 -0.00492 2.60402 R18 2.04983 -0.00018 0.00000 -0.00104 -0.00103 2.04880 R19 2.04584 0.00006 0.00000 -0.00034 -0.00034 2.04550 A1 2.00957 -0.00023 0.00000 -0.01402 -0.01393 1.99564 A2 2.11797 -0.00016 0.00000 0.00713 0.00706 2.12503 A3 1.97964 0.00068 0.00000 0.03413 0.03396 2.01360 A4 2.10430 0.00040 0.00000 -0.00170 -0.00206 2.10224 A5 1.75180 -0.00030 0.00000 -0.01594 -0.01582 1.73598 A6 1.16138 -0.00065 0.00000 -0.03607 -0.03604 1.12534 A7 2.10322 0.00020 0.00000 0.00336 0.00320 2.10643 A8 2.11189 -0.00001 0.00000 0.00059 0.00050 2.11239 A9 1.71124 -0.00036 0.00000 -0.00906 -0.00896 1.70229 A10 1.99544 -0.00021 0.00000 -0.00622 -0.00602 1.98942 A11 1.30895 0.00002 0.00000 -0.01674 -0.01668 1.29227 A12 2.02415 0.00045 0.00000 0.02998 0.02990 2.05404 A13 1.11930 -0.00054 0.00000 -0.03037 -0.03028 1.08902 A14 1.51466 -0.00035 0.00000 -0.02060 -0.02056 1.49410 A15 1.86233 0.00070 0.00000 0.04794 0.04802 1.91035 A16 1.62208 -0.00017 0.00000 -0.00777 -0.00784 1.61425 A17 1.97865 0.00005 0.00000 0.00317 0.00316 1.98182 A18 2.11127 0.00014 0.00000 -0.00049 -0.00071 2.11056 A19 2.14500 -0.00024 0.00000 -0.00909 -0.00910 2.13590 A20 1.24354 -0.00076 0.00000 -0.04607 -0.04603 1.19752 A21 1.56457 -0.00092 0.00000 -0.05931 -0.05880 1.50577 A22 2.09499 -0.00010 0.00000 0.00136 0.00149 2.09647 A23 2.11299 0.00034 0.00000 -0.00491 -0.00519 2.10781 A24 2.06324 -0.00023 0.00000 0.00291 0.00305 2.06628 A25 2.06419 -0.00024 0.00000 0.00357 0.00376 2.06796 A26 2.11085 0.00043 0.00000 -0.00650 -0.00694 2.10390 A27 2.09575 -0.00018 0.00000 0.00184 0.00206 2.09781 A28 1.59478 -0.00006 0.00000 -0.00808 -0.00800 1.58678 A29 1.95301 0.00061 0.00000 0.02958 0.02955 1.98255 A30 1.51337 -0.00039 0.00000 -0.01406 -0.01407 1.49929 A31 2.13251 -0.00043 0.00000 -0.01009 -0.01006 2.12245 A32 2.10746 0.00010 0.00000 0.00141 0.00138 2.10883 A33 1.97315 0.00028 0.00000 0.00610 0.00609 1.97924 A34 1.16500 -0.00050 0.00000 -0.02811 -0.02812 1.13688 D1 1.53233 -0.00009 0.00000 0.01152 0.01087 1.54320 D2 -1.94643 0.00000 0.00000 -0.01626 -0.01689 -1.96332 D3 0.14067 0.00007 0.00000 -0.00095 -0.00088 0.13979 D4 -2.72187 0.00011 0.00000 0.00974 0.00981 -2.71206 D5 -0.00308 0.00000 0.00000 0.00199 0.00200 -0.00108 D6 2.21248 0.00029 0.00000 0.03432 0.03435 2.24683 D7 0.06449 0.00007 0.00000 -0.02173 -0.02170 0.04279 D8 2.78328 -0.00004 0.00000 -0.02948 -0.02951 2.75377 D9 -1.28434 0.00025 0.00000 0.00285 0.00283 -1.28151 D10 1.36597 -0.00044 0.00000 -0.02689 -0.02680 1.33916 D11 -2.19843 -0.00055 0.00000 -0.03463 -0.03462 -2.23305 D12 0.01713 -0.00026 0.00000 -0.00231 -0.00227 0.01487 D13 -0.29260 -0.00023 0.00000 -0.00566 -0.00585 -0.29845 D14 1.99332 -0.00023 0.00000 0.01271 0.01264 2.00596 D15 -2.25629 -0.00021 0.00000 -0.00755 -0.00733 -2.26363 D16 -0.27626 -0.00021 0.00000 -0.00717 -0.00740 -0.28367 D17 1.91725 -0.00035 0.00000 -0.00679 -0.00669 1.91056 D18 1.95636 0.00000 0.00000 0.01883 0.01913 1.97548 D19 -1.58368 -0.00001 0.00000 0.01360 0.01379 -1.56989 D20 -0.10876 0.00011 0.00000 0.00321 0.00309 -0.10566 D21 -2.04677 -0.00005 0.00000 -0.01313 -0.01324 -2.06002 D22 2.15022 -0.00034 0.00000 -0.01849 -0.01873 2.13149 D23 0.22836 -0.00007 0.00000 -0.00129 -0.00123 0.22713 D24 -1.97400 0.00027 0.00000 0.00473 0.00478 -1.96921 D25 0.22028 -0.00005 0.00000 -0.00133 -0.00126 0.21902 D26 2.20218 0.00016 0.00000 0.00280 0.00269 2.20487 D27 0.13020 0.00004 0.00000 -0.00057 -0.00038 0.12983 D28 -0.26776 0.00009 0.00000 0.00739 0.00691 -0.26085 D29 1.76690 -0.00002 0.00000 -0.00126 -0.00092 1.76598 D30 1.36894 0.00003 0.00000 0.00670 0.00637 1.37531 D31 -1.70141 -0.00015 0.00000 -0.02212 -0.02182 -1.72323 D32 -2.09937 -0.00010 0.00000 -0.01416 -0.01453 -2.11390 D33 1.52751 -0.00035 0.00000 -0.02669 -0.02668 1.50082 D34 -1.44551 -0.00041 0.00000 -0.02256 -0.02249 -1.46799 D35 -0.00857 0.00015 0.00000 0.00200 0.00199 -0.00658 D36 -2.98158 0.00008 0.00000 0.00613 0.00619 -2.97540 D37 -2.79943 0.00032 0.00000 0.02392 0.02387 -2.77557 D38 0.51074 0.00025 0.00000 0.02805 0.02806 0.53880 D39 2.96389 0.00005 0.00000 -0.00216 -0.00228 2.96162 D40 -0.00932 0.00003 0.00000 0.00495 0.00490 -0.00442 D41 -0.01210 -0.00002 0.00000 0.00203 0.00198 -0.01013 D42 -2.98531 -0.00005 0.00000 0.00914 0.00915 -2.97616 D43 1.47926 0.00037 0.00000 0.01039 0.01026 1.48952 D44 -0.56493 -0.00019 0.00000 -0.01672 -0.01680 -0.58173 D45 2.99750 -0.00012 0.00000 -0.01079 -0.01091 2.98658 D46 -1.49092 0.00035 0.00000 0.01748 0.01742 -1.47351 D47 2.74807 -0.00021 0.00000 -0.00963 -0.00965 2.73843 D48 0.02731 -0.00013 0.00000 -0.00370 -0.00376 0.02355 D49 -0.10283 0.00008 0.00000 0.00320 0.00309 -0.09974 D50 1.75543 0.00022 0.00000 0.00929 0.00905 1.76448 D51 -1.77765 0.00013 0.00000 0.00309 0.00287 -1.77478 Item Value Threshold Converged? Maximum Force 0.003269 0.000450 NO RMS Force 0.000741 0.000300 NO Maximum Displacement 0.110013 0.001800 NO RMS Displacement 0.022548 0.001200 NO Predicted change in Energy=-1.417276D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.570995 1.232899 -1.636768 2 1 0 1.811017 0.654756 -2.147410 3 1 0 3.484344 0.690253 -1.436824 4 6 0 2.566450 2.615109 -1.652231 5 1 0 3.483451 3.172819 -1.503800 6 1 0 1.796199 3.165810 -2.181173 7 6 0 1.776719 0.523621 0.205459 8 1 0 1.751685 -0.548204 0.062347 9 1 0 2.717294 0.885324 0.600422 10 6 0 0.612176 1.253854 0.289097 11 1 0 -0.353528 0.755052 0.205043 12 6 0 0.642051 2.660756 0.275091 13 1 0 -0.299558 3.199658 0.171154 14 6 0 1.840304 3.334890 0.182429 15 1 0 2.747985 2.944311 0.628525 16 1 0 1.863657 4.405970 0.027832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082853 0.000000 3 H 1.081040 1.818299 0.000000 4 C 1.382304 2.158441 2.143361 0.000000 5 H 2.147916 3.090616 2.483469 1.083495 0.000000 6 H 2.152401 2.511325 3.087437 1.084591 1.818159 7 C 2.127851 2.356770 2.375046 2.906718 3.585073 8 H 2.594338 2.516676 2.604495 3.689196 4.392930 9 H 2.268750 2.902598 2.185587 2.844179 3.201153 10 C 2.747065 2.780775 3.397911 3.072614 3.891160 11 H 3.489045 3.198336 4.174828 3.928810 4.846457 12 C 3.068355 3.355448 3.859036 2.723961 3.391196 13 H 3.921326 4.038167 4.816702 3.446800 4.137312 14 C 2.874326 3.551356 3.509836 2.100322 2.359994 15 H 2.844611 3.718304 3.144625 2.311531 2.267143 16 H 3.652341 4.336595 4.310266 2.554156 2.547605 6 7 8 9 10 6 H 0.000000 7 C 3.560556 0.000000 8 H 4.339270 1.081626 0.000000 9 H 3.712991 1.082362 1.810228 0.000000 10 C 3.340617 1.377097 2.144134 2.159689 0.000000 11 H 4.015857 2.142781 2.480073 3.098910 1.090162 12 C 2.760501 2.420675 3.402054 2.750387 1.407289 13 H 3.150680 3.387223 4.273863 3.826461 2.152051 14 C 2.370052 2.812082 3.885960 2.635185 2.418756 15 H 2.974788 2.642364 3.675708 2.059407 2.744910 16 H 2.534215 3.887383 4.955559 3.667629 3.401514 11 12 13 14 15 11 H 0.000000 12 C 2.151230 0.000000 13 H 2.445436 1.089884 0.000000 14 C 3.386587 1.377988 2.144161 0.000000 15 H 3.819892 2.154130 3.092234 1.084176 0.000000 16 H 4.275104 2.144581 2.480973 1.082432 1.810888 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 1.418292 -0.783749 -0.247039 2 1 0 1.212411 -1.354524 -1.143922 3 1 0 1.889943 -1.350633 0.543427 4 6 0 1.502676 0.595846 -0.266044 5 1 0 2.074370 1.125331 0.486799 6 1 0 1.365103 1.151783 -1.187101 7 6 0 -0.484274 -1.385858 0.491511 8 1 0 -0.460047 -2.461092 0.376621 9 1 0 -0.081331 -1.042634 1.435619 10 6 0 -1.323141 -0.610628 -0.277721 11 1 0 -1.971431 -1.076823 -1.019903 12 6 0 -1.214177 0.792421 -0.271383 13 1 0 -1.773888 1.360614 -1.014167 14 6 0 -0.267314 1.417779 0.510429 15 1 0 0.034561 1.013223 1.469931 16 1 0 -0.082061 2.479888 0.414180 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4393699 3.8426737 2.4437173 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 144.0978786251 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: "\\icnas1.cc.ic.ac.uk\mas314\!THIS IS COMPUTATIONJAL TRANSITON SRUXHTERIER\Exercise1\Molecule_PM6_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999767 0.000964 0.006799 -0.020462 Ang= 2.47 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) = 0.113228013625 A.U. after 15 cycles NFock= 14 Conv=0.22D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000759121 0.002845740 -0.001733576 2 1 0.000139164 0.001230926 -0.000791824 3 1 0.000932556 -0.000877543 -0.000844665 4 6 -0.000879030 -0.002535446 -0.001773808 5 1 -0.000068957 -0.000035252 0.000004429 6 1 0.000348882 -0.000878221 -0.000122913 7 6 -0.000313655 -0.001568130 0.000548272 8 1 0.000191654 -0.000086557 -0.000106868 9 1 0.000623596 -0.000137697 0.003486711 10 6 -0.000640164 -0.004598036 -0.000173139 11 1 -0.000027533 -0.000115403 -0.000032369 12 6 -0.001148389 0.003834424 -0.000521769 13 1 -0.000045133 0.000033270 -0.000033224 14 6 0.000531844 0.002873596 0.001357875 15 1 0.000958755 -0.000039180 0.000891415 16 1 0.000155530 0.000053509 -0.000154549 ------------------------------------------------------------------- Cartesian Forces: Max 0.004598036 RMS 0.001391794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005087301 RMS 0.000736183 Search for a saddle point. Step number 13 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 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08989 0.00521 0.00920 0.01039 0.01295 Eigenvalues --- 0.01516 0.01628 0.01668 0.01820 0.02092 Eigenvalues --- 0.02420 0.02557 0.02620 0.03528 0.04075 Eigenvalues --- 0.04474 0.04872 0.05501 0.06202 0.06361 Eigenvalues --- 0.06595 0.07423 0.08114 0.08564 0.10832 Eigenvalues --- 0.11339 0.12818 0.13497 0.17538 0.18526 Eigenvalues --- 0.21656 0.23322 0.25204 0.25647 0.27448 Eigenvalues --- 0.27633 0.27878 0.28974 0.34250 0.68078 Eigenvalues --- 0.69656 0.76776 Eigenvectors required to have negative eigenvalues: R10 R5 R9 R4 A34 1 0.24728 0.22200 0.20998 0.20715 0.20542 A29 D11 A12 A13 R15 1 -0.20346 0.19402 -0.19115 0.18933 0.18778 RFO step: Lambda0=8.559563011D-05 Lambda=-1.04203248D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02616758 RMS(Int)= 0.00085707 Iteration 2 RMS(Cart)= 0.00069673 RMS(Int)= 0.00034310 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00034310 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04630 -0.00034 0.00000 -0.00514 -0.00545 2.04085 R2 2.04287 0.00097 0.00000 -0.00023 -0.00041 2.04246 R3 2.61218 -0.00177 0.00000 -0.00554 -0.00579 2.60638 R4 4.28732 0.00190 0.00000 0.10817 0.10786 4.39518 R5 4.45365 0.00066 0.00000 0.06183 0.06209 4.51574 R6 4.13016 0.00115 0.00000 0.13155 0.13125 4.26141 R7 2.04751 -0.00008 0.00000 -0.00060 -0.00060 2.04691 R8 2.04958 -0.00046 0.00000 -0.00161 -0.00177 2.04781 R9 4.36816 0.00135 0.00000 0.04565 0.04596 4.41412 R10 4.47875 0.00056 0.00000 0.07295 0.07306 4.55181 R11 2.04398 0.00010 0.00000 0.00110 0.00110 2.04507 R12 2.04537 0.00107 0.00000 -0.00098 -0.00068 2.04469 R13 2.60234 0.00064 0.00000 0.01072 0.01083 2.61316 R14 2.06011 0.00008 0.00000 -0.00229 -0.00229 2.05782 R15 2.65939 0.00509 0.00000 0.02227 0.02252 2.68191 R16 2.05958 0.00006 0.00000 -0.00083 -0.00083 2.05875 R17 2.60402 0.00171 0.00000 0.01073 0.01088 2.61490 R18 2.04880 0.00072 0.00000 0.00976 0.00960 2.05839 R19 2.04550 0.00008 0.00000 0.00015 0.00015 2.04565 A1 1.99564 -0.00004 0.00000 0.00693 0.00594 2.00158 A2 2.12503 -0.00061 0.00000 -0.04248 -0.04299 2.08204 A3 2.01360 -0.00017 0.00000 0.04851 0.04875 2.06235 A4 2.10224 0.00053 0.00000 0.01198 0.01105 2.11329 A5 1.73598 0.00097 0.00000 0.00902 0.00931 1.74529 A6 1.12534 0.00041 0.00000 -0.04666 -0.04744 1.07790 A7 2.10643 0.00000 0.00000 0.00684 0.00703 2.11346 A8 2.11239 -0.00030 0.00000 -0.02897 -0.02946 2.08294 A9 1.70229 0.00090 0.00000 0.02389 0.02408 1.72637 A10 1.98942 0.00018 0.00000 0.01367 0.01376 2.00318 A11 1.29227 -0.00032 0.00000 -0.02584 -0.02589 1.26638 A12 2.05404 -0.00033 0.00000 0.02549 0.02575 2.07979 A13 1.08902 0.00054 0.00000 -0.02063 -0.02091 1.06812 A14 1.49410 0.00043 0.00000 -0.01374 -0.01383 1.48028 A15 1.91035 -0.00001 0.00000 0.07093 0.07143 1.98177 A16 1.61425 -0.00072 0.00000 -0.01353 -0.01353 1.60072 A17 1.98182 -0.00028 0.00000 0.00171 0.00137 1.98318 A18 2.11056 -0.00003 0.00000 -0.00070 -0.00086 2.10969 A19 2.13590 0.00042 0.00000 -0.01585 -0.01647 2.11943 A20 1.19752 -0.00019 0.00000 -0.06689 -0.06717 1.13034 A21 1.50577 -0.00027 0.00000 -0.07562 -0.07541 1.43036 A22 2.09647 -0.00006 0.00000 -0.00051 -0.00045 2.09602 A23 2.10781 -0.00004 0.00000 0.00126 0.00111 2.10892 A24 2.06628 0.00003 0.00000 -0.00376 -0.00384 2.06245 A25 2.06796 -0.00003 0.00000 -0.00742 -0.00734 2.06062 A26 2.10390 -0.00005 0.00000 0.01076 0.01070 2.11461 A27 2.09781 0.00002 0.00000 -0.00437 -0.00443 2.09338 A28 1.58678 -0.00073 0.00000 -0.02875 -0.02854 1.55824 A29 1.98255 -0.00037 0.00000 0.00171 0.00186 1.98442 A30 1.49929 0.00052 0.00000 0.01611 0.01602 1.51531 A31 2.12245 0.00025 0.00000 0.02688 0.02669 2.14914 A32 2.10883 0.00020 0.00000 -0.00141 -0.00126 2.10757 A33 1.97924 -0.00017 0.00000 -0.02112 -0.02109 1.95815 A34 1.13688 0.00018 0.00000 -0.00893 -0.00915 1.12774 D1 1.54320 -0.00056 0.00000 0.03093 0.03151 1.57470 D2 -1.96332 -0.00080 0.00000 -0.03417 -0.03277 -1.99609 D3 0.13979 -0.00008 0.00000 -0.01121 -0.01103 0.12876 D4 -2.71206 0.00044 0.00000 0.04882 0.04840 -2.66366 D5 -0.00108 0.00016 0.00000 0.02899 0.02886 0.02777 D6 2.24683 0.00030 0.00000 0.06514 0.06464 2.31146 D7 0.04279 0.00006 0.00000 -0.02217 -0.02215 0.02064 D8 2.75377 -0.00023 0.00000 -0.04200 -0.04169 2.71207 D9 -1.28151 -0.00009 0.00000 -0.00585 -0.00591 -1.28742 D10 1.33916 0.00021 0.00000 0.00380 0.00404 1.34320 D11 -2.23305 -0.00008 0.00000 -0.01603 -0.01551 -2.24855 D12 0.01487 0.00007 0.00000 0.02012 0.02028 0.03514 D13 -0.29845 0.00021 0.00000 0.01888 0.01863 -0.27982 D14 2.00596 0.00008 0.00000 0.00305 0.00305 2.00901 D15 -2.26363 0.00031 0.00000 0.01322 0.01327 -2.25036 D16 -0.28367 0.00016 0.00000 0.01513 0.01501 -0.26865 D17 1.91056 0.00029 0.00000 0.01313 0.01301 1.92357 D18 1.97548 0.00076 0.00000 0.02662 0.02612 2.00160 D19 -1.56989 0.00046 0.00000 0.00731 0.00703 -1.56285 D20 -0.10566 0.00003 0.00000 -0.00704 -0.00719 -0.11285 D21 -2.06002 -0.00020 0.00000 0.01847 0.01825 -2.04177 D22 2.13149 0.00002 0.00000 0.01712 0.01710 2.14859 D23 0.22713 -0.00007 0.00000 0.01646 0.01683 0.24396 D24 -1.96921 0.00018 0.00000 -0.00225 -0.00212 -1.97134 D25 0.21902 -0.00007 0.00000 0.01323 0.01337 0.23239 D26 2.20487 -0.00007 0.00000 -0.00257 -0.00237 2.20250 D27 0.12983 -0.00012 0.00000 -0.00989 -0.00950 0.12033 D28 -0.26085 -0.00027 0.00000 -0.00514 -0.00577 -0.26662 D29 1.76598 0.00027 0.00000 0.00750 0.00825 1.77424 D30 1.37531 0.00012 0.00000 0.01224 0.01198 1.38729 D31 -1.72323 0.00059 0.00000 -0.03756 -0.03678 -1.76001 D32 -2.11390 0.00044 0.00000 -0.03282 -0.03306 -2.14696 D33 1.50082 0.00032 0.00000 -0.02110 -0.02094 1.47988 D34 -1.46799 0.00079 0.00000 -0.00031 -0.00016 -1.46815 D35 -0.00658 0.00025 0.00000 0.00301 0.00325 -0.00333 D36 -2.97540 0.00071 0.00000 0.02380 0.02403 -2.95137 D37 -2.77557 -0.00005 0.00000 0.05116 0.05140 -2.72416 D38 0.53880 0.00041 0.00000 0.07195 0.07218 0.61098 D39 2.96162 -0.00040 0.00000 -0.00362 -0.00325 2.95837 D40 -0.00442 0.00004 0.00000 0.00354 0.00396 -0.00046 D41 -0.01013 0.00007 0.00000 0.01651 0.01682 0.00670 D42 -2.97616 0.00050 0.00000 0.02368 0.02403 -2.95213 D43 1.48952 -0.00089 0.00000 -0.02449 -0.02441 1.46511 D44 -0.58173 -0.00001 0.00000 -0.01570 -0.01531 -0.59704 D45 2.98658 -0.00073 0.00000 -0.02286 -0.02275 2.96383 D46 -1.47351 -0.00044 0.00000 -0.01693 -0.01682 -1.49032 D47 2.73843 0.00044 0.00000 -0.00814 -0.00772 2.73071 D48 0.02355 -0.00028 0.00000 -0.01530 -0.01515 0.00840 D49 -0.09974 0.00006 0.00000 -0.00416 -0.00408 -0.10382 D50 1.76448 -0.00105 0.00000 -0.02406 -0.02394 1.74054 D51 -1.77478 -0.00029 0.00000 -0.01395 -0.01374 -1.78852 Item Value Threshold Converged? Maximum Force 0.005087 0.000450 NO RMS Force 0.000736 0.000300 NO Maximum Displacement 0.127674 0.001800 NO RMS Displacement 0.026331 0.001200 NO Predicted change in Energy=-5.321161D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.560230 1.223041 -1.624154 2 1 0 1.809705 0.681788 -2.181013 3 1 0 3.472880 0.672761 -1.444045 4 6 0 2.552694 2.602092 -1.645682 5 1 0 3.464486 3.168771 -1.501504 6 1 0 1.778741 3.120328 -2.199518 7 6 0 1.788778 0.514552 0.202663 8 1 0 1.762213 -0.553369 0.029435 9 1 0 2.704081 0.855769 0.667984 10 6 0 0.620254 1.249338 0.285434 11 1 0 -0.344033 0.756057 0.173023 12 6 0 0.651436 2.668197 0.281951 13 1 0 -0.292397 3.201349 0.173255 14 6 0 1.848042 3.357812 0.196457 15 1 0 2.774252 3.001047 0.645157 16 1 0 1.859882 4.427344 0.029751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079970 0.000000 3 H 1.080822 1.819164 0.000000 4 C 1.379239 2.127481 2.147025 0.000000 5 H 2.149090 3.063514 2.496685 1.083180 0.000000 6 H 2.131072 2.438806 3.071063 1.083654 1.825187 7 C 2.105791 2.389627 2.360694 2.890980 3.571703 8 H 2.554764 2.532577 2.569226 3.658935 4.369878 9 H 2.325829 2.991147 2.255041 2.902690 3.261115 10 C 2.722265 2.796474 3.385412 3.048521 3.868724 11 H 3.447124 3.191487 4.146164 3.886715 4.809370 12 C 3.060264 3.369511 3.862820 2.708307 3.368166 13 H 3.909203 4.038514 4.815260 3.429604 4.113399 14 C 2.894665 3.579796 3.541306 2.112138 2.351956 15 H 2.890827 3.781077 3.205271 2.335850 2.261130 16 H 3.673343 4.349619 4.344045 2.572666 2.550196 6 7 8 9 10 6 H 0.000000 7 C 3.544099 0.000000 8 H 4.297040 1.082206 0.000000 9 H 3.769224 1.082004 1.811223 0.000000 10 C 3.319289 1.382827 2.149269 2.154896 0.000000 11 H 3.965463 2.146645 2.484247 3.089648 1.088949 12 C 2.762776 2.436806 3.417028 2.765370 1.419206 13 H 3.150592 3.398681 4.282523 3.837367 2.157745 14 C 2.408713 2.843884 3.915686 2.686143 2.441525 15 H 3.016197 2.711017 3.746626 2.146546 2.799570 16 H 2.585443 3.917256 4.981670 3.725072 3.420786 11 12 13 14 15 11 H 0.000000 12 C 2.158495 0.000000 13 H 2.445836 1.089443 0.000000 14 C 3.402186 1.383743 2.146276 0.000000 15 H 3.871251 2.179233 3.109204 1.089256 0.000000 16 H 4.284404 2.149080 2.481122 1.082511 1.802532 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 1.477588 -0.647748 -0.234153 2 1 0 1.375256 -1.203131 -1.154703 3 1 0 2.011957 -1.166672 0.549010 4 6 0 1.424754 0.730066 -0.267868 5 1 0 1.933198 1.327782 0.478790 6 1 0 1.255543 1.232032 -1.213227 7 6 0 -0.333198 -1.432662 0.500234 8 1 0 -0.179379 -2.495970 0.370297 9 1 0 -0.041241 -1.068335 1.476328 10 6 0 -1.242451 -0.746162 -0.283466 11 1 0 -1.813607 -1.273418 -1.046088 12 6 0 -1.282923 0.672454 -0.277283 13 1 0 -1.889278 1.171210 -1.032572 14 6 0 -0.417103 1.409965 0.510865 15 1 0 -0.073808 1.077922 1.489831 16 1 0 -0.338642 2.483105 0.392359 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3668012 3.8753038 2.4455023 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 143.9103814829 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: "\\icnas1.cc.ic.ac.uk\mas314\!THIS IS COMPUTATIONJAL TRANSITON SRUXHTERIER\Exercise1\Molecule_PM6_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998731 0.003005 0.002464 -0.050207 Ang= 5.77 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) = 0.113271871193 A.U. after 15 cycles NFock= 14 Conv=0.31D-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 -0.000067350 -0.003875524 0.001141926 2 1 -0.001606093 -0.002964465 0.000332272 3 1 0.000833569 -0.000699300 0.000006039 4 6 0.000553650 0.005799195 0.000864336 5 1 -0.000383157 0.000202015 -0.000087558 6 1 0.000073962 0.001973228 0.001041955 7 6 -0.002295457 0.002728871 -0.001902992 8 1 -0.000131010 0.000083435 0.000448984 9 1 0.001509350 0.000374770 0.000751449 10 6 0.002194327 0.008226567 -0.001226941 11 1 -0.000013015 0.000213795 0.000147529 12 6 0.003792390 -0.007514602 0.000507986 13 1 0.000212150 -0.000162243 0.000093917 14 6 -0.000676125 -0.003112207 -0.001403675 15 1 -0.003320887 -0.001178777 -0.000442852 16 1 -0.000676303 -0.000094757 -0.000272375 ------------------------------------------------------------------- Cartesian Forces: Max 0.008226567 RMS 0.002322546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009259880 RMS 0.001399783 Search for a saddle point. Step number 14 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 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09245 0.00157 0.00814 0.00983 0.01311 Eigenvalues --- 0.01524 0.01621 0.01662 0.01820 0.02086 Eigenvalues --- 0.02420 0.02558 0.02656 0.03548 0.04042 Eigenvalues --- 0.04710 0.05149 0.05607 0.06096 0.06338 Eigenvalues --- 0.06554 0.07415 0.08082 0.08459 0.10836 Eigenvalues --- 0.11302 0.12760 0.13463 0.17227 0.18452 Eigenvalues --- 0.21629 0.23324 0.25185 0.25775 0.27443 Eigenvalues --- 0.27634 0.27869 0.28968 0.34673 0.68289 Eigenvalues --- 0.69602 0.76793 Eigenvectors required to have negative eigenvalues: R10 A34 D6 A29 A15 1 0.20837 0.20585 -0.20373 -0.20200 -0.20153 A20 A12 D11 A13 D8 1 0.19954 -0.19816 0.19626 0.19496 0.19294 RFO step: Lambda0=1.570245458D-04 Lambda=-1.32015556D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03216514 RMS(Int)= 0.00088736 Iteration 2 RMS(Cart)= 0.00100769 RMS(Int)= 0.00033197 Iteration 3 RMS(Cart)= 0.00000086 RMS(Int)= 0.00033197 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04085 0.00173 0.00000 0.02114 0.02083 2.06168 R2 2.04246 0.00103 0.00000 -0.00466 -0.00459 2.03787 R3 2.60638 0.00518 0.00000 0.01167 0.01192 2.61830 R4 4.39518 -0.00064 0.00000 0.11304 0.11288 4.50806 R5 4.51574 -0.00066 0.00000 0.03998 0.04004 4.55578 R6 4.26141 -0.00006 0.00000 0.18696 0.18728 4.44869 R7 2.04691 -0.00023 0.00000 -0.00322 -0.00322 2.04369 R8 2.04781 0.00005 0.00000 0.01311 0.01333 2.06114 R9 4.41412 -0.00124 0.00000 0.06369 0.06340 4.47751 R10 4.55181 -0.00128 0.00000 0.05084 0.05098 4.60278 R11 2.04507 -0.00015 0.00000 -0.00143 -0.00143 2.04364 R12 2.04469 0.00100 0.00000 0.01057 0.01084 2.05553 R13 2.61316 -0.00225 0.00000 -0.00971 -0.00981 2.60335 R14 2.05782 -0.00010 0.00000 0.00172 0.00172 2.05953 R15 2.68191 -0.00926 0.00000 -0.03656 -0.03680 2.64511 R16 2.05875 -0.00027 0.00000 0.00250 0.00250 2.06125 R17 2.61490 -0.00431 0.00000 -0.02173 -0.02188 2.59302 R18 2.05839 -0.00194 0.00000 -0.00924 -0.00934 2.04906 R19 2.04565 -0.00006 0.00000 -0.00138 -0.00138 2.04427 A1 2.00158 -0.00031 0.00000 -0.04160 -0.04178 1.95979 A2 2.08204 0.00076 0.00000 0.04641 0.04665 2.12869 A3 2.06235 0.00063 0.00000 0.00053 0.00066 2.06301 A4 2.11329 -0.00008 0.00000 -0.00959 -0.00940 2.10389 A5 1.74529 -0.00166 0.00000 -0.04217 -0.04200 1.70329 A6 1.07790 -0.00084 0.00000 -0.00894 -0.00934 1.06856 A7 2.11346 -0.00006 0.00000 0.00367 0.00322 2.11667 A8 2.08294 0.00109 0.00000 0.03538 0.03501 2.11795 A9 1.72637 -0.00200 0.00000 -0.02367 -0.02331 1.70306 A10 2.00318 -0.00073 0.00000 -0.01861 -0.01915 1.98403 A11 1.26638 0.00108 0.00000 -0.00125 -0.00156 1.26482 A12 2.07979 0.00022 0.00000 -0.02686 -0.02650 2.05329 A13 1.06812 -0.00066 0.00000 0.01968 0.01947 1.08759 A14 1.48028 -0.00076 0.00000 -0.02001 -0.02032 1.45995 A15 1.98177 0.00098 0.00000 0.05234 0.05275 2.03453 A16 1.60072 0.00031 0.00000 0.00261 0.00258 1.60330 A17 1.98318 0.00015 0.00000 0.01029 0.01008 1.99326 A18 2.10969 0.00025 0.00000 0.00083 0.00055 2.11025 A19 2.11943 -0.00059 0.00000 -0.02446 -0.02455 2.09489 A20 1.13034 -0.00089 0.00000 -0.04093 -0.04119 1.08915 A21 1.43036 -0.00058 0.00000 -0.06341 -0.06298 1.36738 A22 2.09602 -0.00010 0.00000 0.00491 0.00508 2.10110 A23 2.10892 0.00057 0.00000 -0.01172 -0.01230 2.09661 A24 2.06245 -0.00027 0.00000 0.00825 0.00857 2.07101 A25 2.06062 -0.00031 0.00000 0.00983 0.00999 2.07061 A26 2.11461 0.00083 0.00000 -0.01296 -0.01361 2.10100 A27 2.09338 -0.00037 0.00000 0.00580 0.00617 2.09955 A28 1.55824 0.00081 0.00000 0.00655 0.00669 1.56492 A29 1.98442 0.00113 0.00000 -0.00581 -0.00608 1.97834 A30 1.51531 -0.00118 0.00000 -0.01245 -0.01213 1.50318 A31 2.14914 -0.00127 0.00000 -0.02232 -0.02263 2.12651 A32 2.10757 -0.00001 0.00000 0.00559 0.00577 2.11335 A33 1.95815 0.00097 0.00000 0.02204 0.02205 1.98020 A34 1.12774 -0.00064 0.00000 0.01422 0.01430 1.14204 D1 1.57470 0.00061 0.00000 0.02355 0.02325 1.59795 D2 -1.99609 0.00146 0.00000 0.00894 0.00876 -1.98734 D3 0.12876 0.00032 0.00000 -0.00873 -0.00859 0.12017 D4 -2.66366 -0.00095 0.00000 -0.03691 -0.03728 -2.70094 D5 0.02777 -0.00034 0.00000 0.01060 0.01075 0.03852 D6 2.31146 -0.00105 0.00000 -0.02167 -0.02170 2.28976 D7 0.02064 -0.00009 0.00000 -0.05919 -0.05934 -0.03870 D8 2.71207 0.00052 0.00000 -0.01168 -0.01132 2.70076 D9 -1.28742 -0.00018 0.00000 -0.04395 -0.04376 -1.33119 D10 1.34320 -0.00086 0.00000 -0.03314 -0.03295 1.31025 D11 -2.24855 -0.00025 0.00000 0.01437 0.01508 -2.23347 D12 0.03514 -0.00096 0.00000 -0.01790 -0.01737 0.01777 D13 -0.27982 -0.00052 0.00000 0.01416 0.01392 -0.26591 D14 2.00901 -0.00050 0.00000 0.03996 0.04022 2.04923 D15 -2.25036 -0.00045 0.00000 -0.00059 -0.00012 -2.25048 D16 -0.26865 -0.00053 0.00000 0.00671 0.00660 -0.26206 D17 1.92357 -0.00069 0.00000 -0.00158 -0.00091 1.92266 D18 2.00160 -0.00157 0.00000 -0.02182 -0.02218 1.97942 D19 -1.56285 -0.00087 0.00000 0.02728 0.02678 -1.53607 D20 -0.11285 0.00016 0.00000 0.00568 0.00547 -0.10738 D21 -2.04177 -0.00006 0.00000 -0.01561 -0.01612 -2.05789 D22 2.14859 -0.00055 0.00000 -0.02590 -0.02605 2.12254 D23 0.24396 -0.00020 0.00000 -0.00757 -0.00735 0.23661 D24 -1.97134 0.00058 0.00000 0.01915 0.01943 -1.95190 D25 0.23239 -0.00009 0.00000 -0.00444 -0.00445 0.22794 D26 2.20250 0.00059 0.00000 0.01342 0.01358 2.21608 D27 0.12033 0.00035 0.00000 -0.00305 -0.00288 0.11745 D28 -0.26662 0.00013 0.00000 -0.00547 -0.00538 -0.27200 D29 1.77424 -0.00002 0.00000 0.00289 0.00334 1.77758 D30 1.38729 -0.00024 0.00000 0.00047 0.00084 1.38813 D31 -1.76001 -0.00044 0.00000 -0.03147 -0.03074 -1.79075 D32 -2.14696 -0.00066 0.00000 -0.03389 -0.03324 -2.18020 D33 1.47988 -0.00096 0.00000 -0.04225 -0.04259 1.43729 D34 -1.46815 -0.00212 0.00000 -0.05189 -0.05183 -1.51999 D35 -0.00333 -0.00025 0.00000 -0.02048 -0.02043 -0.02376 D36 -2.95137 -0.00142 0.00000 -0.03012 -0.02967 -2.98104 D37 -2.72416 0.00025 0.00000 0.01486 0.01440 -2.70976 D38 0.61098 -0.00092 0.00000 0.00522 0.00516 0.61615 D39 2.95837 0.00098 0.00000 0.02129 0.02052 2.97889 D40 -0.00046 0.00009 0.00000 0.00400 0.00326 0.00280 D41 0.00670 -0.00018 0.00000 0.01214 0.01176 0.01846 D42 -2.95213 -0.00107 0.00000 -0.00515 -0.00550 -2.95763 D43 1.46511 0.00194 0.00000 0.02002 0.01937 1.48448 D44 -0.59704 0.00038 0.00000 0.02990 0.02944 -0.56760 D45 2.96383 0.00105 0.00000 0.00913 0.00892 2.97275 D46 -1.49032 0.00102 0.00000 0.00205 0.00147 -1.48885 D47 2.73071 -0.00054 0.00000 0.01193 0.01155 2.74225 D48 0.00840 0.00013 0.00000 -0.00885 -0.00898 -0.00058 D49 -0.10382 0.00001 0.00000 0.00237 0.00237 -0.10145 D50 1.74054 0.00120 0.00000 -0.00768 -0.00759 1.73295 D51 -1.78852 0.00042 0.00000 0.00903 0.00896 -1.77957 Item Value Threshold Converged? Maximum Force 0.009260 0.000450 NO RMS Force 0.001400 0.000300 NO Maximum Displacement 0.137897 0.001800 NO RMS Displacement 0.032704 0.001200 NO Predicted change in Energy=-6.527578D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.549519 1.209698 -1.653539 2 1 0 1.803664 0.628726 -2.197998 3 1 0 3.462738 0.658091 -1.496415 4 6 0 2.558363 2.595062 -1.674126 5 1 0 3.467860 3.153398 -1.499013 6 1 0 1.794205 3.159500 -2.209956 7 6 0 1.800758 0.553599 0.211645 8 1 0 1.795999 -0.516950 0.058580 9 1 0 2.691210 0.928741 0.711182 10 6 0 0.622424 1.264313 0.277181 11 1 0 -0.334516 0.757717 0.153017 12 6 0 0.645452 2.663846 0.282203 13 1 0 -0.297389 3.202563 0.179211 14 6 0 1.838648 3.338454 0.218742 15 1 0 2.744728 2.941108 0.662446 16 1 0 1.867578 4.409012 0.066033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090992 0.000000 3 H 1.078392 1.801557 0.000000 4 C 1.385545 2.170367 2.145072 0.000000 5 H 2.155272 3.103562 2.495314 1.081475 0.000000 6 H 2.163753 2.530821 3.090339 1.090707 1.818405 7 C 2.114242 2.410816 2.385490 2.880568 3.530515 8 H 2.545674 2.530766 2.564517 3.642539 4.323502 9 H 2.385565 3.056317 2.354143 2.912726 3.230673 10 C 2.728434 2.815281 3.403018 3.053907 3.849676 11 H 3.433014 3.180523 4.141219 3.883689 4.788168 12 C 3.080116 3.410949 3.888913 2.737003 3.373186 13 H 3.928787 4.085362 4.839485 3.458213 4.122615 14 C 2.922735 3.631045 3.572644 2.157214 2.374713 15 H 2.898220 3.796690 3.223103 2.369399 2.289082 16 H 3.695616 4.406868 4.365225 2.606866 2.566484 6 7 8 9 10 6 H 0.000000 7 C 3.557375 0.000000 8 H 4.320017 1.081447 0.000000 9 H 3.783379 1.087738 1.821350 0.000000 10 C 3.339260 1.377636 2.144286 2.140290 0.000000 11 H 3.985431 2.145809 2.484509 3.081528 1.089858 12 C 2.788578 2.406835 3.389872 2.716568 1.399731 13 H 3.175648 3.379391 4.269848 3.792754 2.147665 14 C 2.435688 2.785122 3.858966 2.603090 2.405135 15 H 3.033461 2.606627 3.636332 2.013669 2.732076 16 H 2.597458 3.858740 4.926488 3.634126 3.388823 11 12 13 14 15 11 H 0.000000 12 C 2.147174 0.000000 13 H 2.445269 1.090767 0.000000 14 C 3.374488 1.372166 2.140720 0.000000 15 H 3.808997 2.151376 3.091334 1.084315 0.000000 16 H 4.264826 2.141477 2.481010 1.081781 1.811033 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 1.546803 -0.525452 -0.235002 2 1 0 1.508544 -1.128658 -1.143265 3 1 0 2.130746 -0.992650 0.541957 4 6 0 1.380428 0.849836 -0.260292 5 1 0 1.798905 1.480322 0.512333 6 1 0 1.168704 1.378800 -1.190352 7 6 0 -0.216269 -1.418573 0.515952 8 1 0 0.035237 -2.466033 0.420567 9 1 0 -0.019338 -1.000502 1.500639 10 6 0 -1.162535 -0.840720 -0.301695 11 1 0 -1.656982 -1.429346 -1.074245 12 6 0 -1.339577 0.547768 -0.299241 13 1 0 -1.980897 0.994333 -1.060202 14 6 0 -0.571878 1.343753 0.513092 15 1 0 -0.219751 1.003067 1.480397 16 1 0 -0.587001 2.420998 0.415296 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4437960 3.8041996 2.4552722 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 143.9621748821 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: "\\icnas1.cc.ic.ac.uk\mas314\!THIS IS COMPUTATIONJAL TRANSITON SRUXHTERIER\Exercise1\Molecule_PM6_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998979 0.001274 0.006365 -0.044700 Ang= 5.18 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) = 0.113800709460 A.U. after 15 cycles NFock= 14 Conv=0.23D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001539111 0.006860138 -0.003365079 2 1 0.000432031 0.004371234 0.003643097 3 1 0.002021934 -0.000971849 0.002532894 4 6 -0.002558945 -0.005790888 -0.002314184 5 1 0.000231022 -0.000542445 0.000122743 6 1 0.001941048 -0.003114000 0.003598477 7 6 0.000586496 -0.004073284 0.002158282 8 1 0.000782081 -0.000211350 0.000072357 9 1 0.001804521 -0.001171031 -0.003455847 10 6 -0.003322120 -0.011872081 -0.001426954 11 1 -0.000147099 -0.000355992 -0.000256558 12 6 -0.005014234 0.010276616 0.000480352 13 1 -0.000125115 0.000176639 -0.000558546 14 6 0.003364065 0.006518554 0.000200049 15 1 0.001125997 -0.000110543 -0.001150675 16 1 0.000417430 0.000010280 -0.000280408 ------------------------------------------------------------------- Cartesian Forces: Max 0.011872081 RMS 0.003409817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013542122 RMS 0.001977583 Search for a saddle point. Step number 15 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 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09510 -0.00266 0.00812 0.00979 0.01323 Eigenvalues --- 0.01595 0.01622 0.01662 0.01822 0.02083 Eigenvalues --- 0.02420 0.02559 0.02656 0.03556 0.04042 Eigenvalues --- 0.04750 0.05317 0.05975 0.06193 0.06400 Eigenvalues --- 0.06678 0.07388 0.08126 0.08425 0.10894 Eigenvalues --- 0.11334 0.12735 0.13491 0.17060 0.18634 Eigenvalues --- 0.21835 0.23354 0.25226 0.25987 0.27443 Eigenvalues --- 0.27641 0.27875 0.28984 0.35726 0.68667 Eigenvalues --- 0.69712 0.76842 Eigenvectors required to have negative eigenvalues: R10 R4 R9 A34 R5 1 0.23285 0.21704 0.21005 0.20684 0.20557 A29 A12 D6 A13 R15 1 -0.20306 -0.19905 -0.19624 0.19613 0.19495 RFO step: Lambda0=2.095801487D-04 Lambda=-2.83835849D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.463 Iteration 1 RMS(Cart)= 0.02258992 RMS(Int)= 0.00123873 Iteration 2 RMS(Cart)= 0.00096816 RMS(Int)= 0.00028029 Iteration 3 RMS(Cart)= 0.00000073 RMS(Int)= 0.00028029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06168 -0.00228 0.00000 -0.00382 -0.00431 2.05737 R2 2.03787 0.00282 0.00000 0.00296 0.00274 2.04061 R3 2.61830 -0.00612 0.00000 -0.00145 -0.00136 2.61694 R4 4.50806 0.00046 0.00000 -0.12011 -0.12041 4.38765 R5 4.55578 -0.00160 0.00000 -0.03923 -0.03881 4.51697 R6 4.44869 -0.00148 0.00000 -0.21185 -0.21188 4.23680 R7 2.04369 -0.00007 0.00000 0.00186 0.00186 2.04555 R8 2.06114 -0.00266 0.00000 -0.00025 -0.00025 2.06089 R9 4.47751 0.00058 0.00000 -0.05173 -0.05178 4.42574 R10 4.60278 -0.00167 0.00000 -0.04642 -0.04633 4.55645 R11 2.04364 0.00020 0.00000 -0.00059 -0.00059 2.04305 R12 2.05553 0.00064 0.00000 -0.00411 -0.00355 2.05198 R13 2.60335 0.00346 0.00000 -0.00848 -0.00847 2.59489 R14 2.05953 0.00032 0.00000 0.00141 0.00141 2.06094 R15 2.64511 0.01354 0.00000 -0.00148 -0.00156 2.64355 R16 2.06125 0.00025 0.00000 0.00014 0.00014 2.06139 R17 2.59302 0.00609 0.00000 0.00049 0.00038 2.59340 R18 2.04906 0.00094 0.00000 0.00173 0.00169 2.05075 R19 2.04427 0.00006 0.00000 0.00122 0.00122 2.04549 A1 1.95979 0.00100 0.00000 0.01694 0.01591 1.97571 A2 2.12869 -0.00141 0.00000 0.00932 0.00922 2.13790 A3 2.06301 -0.00128 0.00000 -0.03058 -0.03106 2.03195 A4 2.10389 0.00021 0.00000 0.00186 0.00081 2.10470 A5 1.70329 0.00292 0.00000 0.01467 0.01507 1.71836 A6 1.06856 0.00178 0.00000 0.03569 0.03519 1.10375 A7 2.11667 -0.00040 0.00000 -0.00708 -0.00717 2.10950 A8 2.11795 -0.00065 0.00000 0.00512 0.00503 2.12298 A9 1.70306 0.00232 0.00000 -0.00560 -0.00558 1.69748 A10 1.98403 0.00074 0.00000 -0.00781 -0.00797 1.97606 A11 1.26482 -0.00062 0.00000 0.02205 0.02201 1.28683 A12 2.05329 -0.00115 0.00000 0.00724 0.00729 2.06058 A13 1.08759 0.00176 0.00000 -0.00618 -0.00619 1.08140 A14 1.45995 0.00166 0.00000 0.01297 0.01274 1.47270 A15 2.03453 -0.00137 0.00000 -0.08278 -0.08208 1.95244 A16 1.60330 -0.00188 0.00000 0.01458 0.01442 1.61773 A17 1.99326 -0.00124 0.00000 0.00105 0.00054 1.99380 A18 2.11025 -0.00039 0.00000 0.00400 0.00345 2.11370 A19 2.09489 0.00225 0.00000 0.01842 0.01772 2.11261 A20 1.08915 0.00093 0.00000 0.07081 0.07061 1.15976 A21 1.36738 0.00142 0.00000 0.08615 0.08682 1.45420 A22 2.10110 0.00008 0.00000 -0.00185 -0.00183 2.09927 A23 2.09661 -0.00063 0.00000 0.00652 0.00633 2.10294 A24 2.07101 0.00035 0.00000 -0.00192 -0.00190 2.06911 A25 2.07061 0.00039 0.00000 -0.00184 -0.00173 2.06888 A26 2.10100 -0.00089 0.00000 0.00350 0.00324 2.10423 A27 2.09955 0.00029 0.00000 -0.00179 -0.00165 2.09791 A28 1.56492 -0.00131 0.00000 0.01103 0.01106 1.57599 A29 1.97834 -0.00137 0.00000 0.00251 0.00245 1.98079 A30 1.50318 0.00130 0.00000 -0.00174 -0.00169 1.50150 A31 2.12651 0.00078 0.00000 0.00331 0.00309 2.12960 A32 2.11335 0.00021 0.00000 -0.00355 -0.00348 2.10986 A33 1.98020 -0.00042 0.00000 -0.00490 -0.00486 1.97534 A34 1.14204 0.00080 0.00000 -0.00406 -0.00402 1.13802 D1 1.59795 -0.00156 0.00000 -0.04873 -0.04904 1.54891 D2 -1.98734 -0.00190 0.00000 0.01639 0.01665 -1.97069 D3 0.12017 -0.00014 0.00000 0.01633 0.01642 0.13659 D4 -2.70094 0.00054 0.00000 0.00841 0.00828 -2.69266 D5 0.03852 -0.00021 0.00000 -0.02249 -0.02254 0.01598 D6 2.28976 -0.00012 0.00000 -0.01432 -0.01435 2.27541 D7 -0.03870 0.00032 0.00000 0.08266 0.08258 0.04388 D8 2.70076 -0.00044 0.00000 0.05177 0.05175 2.75251 D9 -1.33119 -0.00034 0.00000 0.05993 0.05995 -1.27124 D10 1.31025 0.00057 0.00000 0.03019 0.03045 1.34071 D11 -2.23347 -0.00018 0.00000 -0.00071 -0.00037 -2.23385 D12 0.01777 -0.00009 0.00000 0.00746 0.00782 0.02559 D13 -0.26591 0.00036 0.00000 -0.03029 -0.03037 -0.29628 D14 2.04923 0.00012 0.00000 -0.02613 -0.02653 2.02270 D15 -2.25048 0.00106 0.00000 -0.02230 -0.02206 -2.27254 D16 -0.26206 0.00036 0.00000 -0.02295 -0.02274 -0.28480 D17 1.92266 0.00129 0.00000 -0.02434 -0.02390 1.89876 D18 1.97942 0.00184 0.00000 0.00149 0.00152 1.98093 D19 -1.53607 0.00092 0.00000 -0.02736 -0.02726 -1.56334 D20 -0.10738 0.00010 0.00000 -0.00216 -0.00218 -0.10957 D21 -2.05789 -0.00061 0.00000 -0.00485 -0.00479 -2.06268 D22 2.12254 0.00045 0.00000 0.00166 0.00175 2.12429 D23 0.23661 -0.00030 0.00000 0.00186 0.00186 0.23847 D24 -1.95190 -0.00009 0.00000 -0.00908 -0.00899 -1.96089 D25 0.22794 -0.00030 0.00000 0.00115 0.00112 0.22906 D26 2.21608 -0.00035 0.00000 -0.00470 -0.00468 2.21140 D27 0.11745 -0.00024 0.00000 0.01097 0.01123 0.12868 D28 -0.27200 -0.00060 0.00000 0.01116 0.01072 -0.26128 D29 1.77758 0.00044 0.00000 -0.01367 -0.01312 1.76445 D30 1.38813 0.00008 0.00000 -0.01348 -0.01363 1.37450 D31 -1.79075 0.00176 0.00000 0.04276 0.04335 -1.74740 D32 -2.18020 0.00140 0.00000 0.04295 0.04284 -2.13735 D33 1.43729 0.00130 0.00000 0.04374 0.04360 1.48089 D34 -1.51999 0.00249 0.00000 0.02661 0.02656 -1.49343 D35 -0.02376 0.00048 0.00000 0.02003 0.02014 -0.00363 D36 -2.98104 0.00167 0.00000 0.00289 0.00310 -2.97794 D37 -2.70976 -0.00079 0.00000 -0.03984 -0.03984 -2.74961 D38 0.61615 0.00040 0.00000 -0.05698 -0.05688 0.55926 D39 2.97889 -0.00119 0.00000 -0.00481 -0.00494 2.97395 D40 0.00280 0.00022 0.00000 -0.00372 -0.00382 -0.00103 D41 0.01846 0.00001 0.00000 -0.02164 -0.02168 -0.00322 D42 -2.95763 0.00142 0.00000 -0.02056 -0.02056 -2.97819 D43 1.48448 -0.00250 0.00000 0.01049 0.01041 1.49489 D44 -0.56760 -0.00017 0.00000 -0.00131 -0.00142 -0.56902 D45 2.97275 -0.00179 0.00000 0.01533 0.01527 2.98802 D46 -1.48885 -0.00107 0.00000 0.01159 0.01154 -1.47731 D47 2.74225 0.00126 0.00000 -0.00021 -0.00028 2.74197 D48 -0.00058 -0.00035 0.00000 0.01643 0.01640 0.01582 D49 -0.10145 0.00022 0.00000 -0.00153 -0.00153 -0.10298 D50 1.73295 -0.00208 0.00000 0.01706 0.01704 1.74998 D51 -1.77957 -0.00047 0.00000 0.00169 0.00164 -1.77792 Item Value Threshold Converged? Maximum Force 0.013542 0.000450 NO RMS Force 0.001978 0.000300 NO Maximum Displacement 0.122692 0.001800 NO RMS Displacement 0.022655 0.001200 NO Predicted change in Energy=-8.527379D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.565695 1.224731 -1.650550 2 1 0 1.821756 0.629446 -2.177318 3 1 0 3.476483 0.682360 -1.444726 4 6 0 2.558644 2.609430 -1.667880 5 1 0 3.471263 3.171356 -1.515969 6 1 0 1.791974 3.170940 -2.202932 7 6 0 1.780230 0.536412 0.210789 8 1 0 1.764501 -0.534432 0.062816 9 1 0 2.701008 0.912747 0.646256 10 6 0 0.615277 1.259737 0.283193 11 1 0 -0.349275 0.759702 0.188215 12 6 0 0.646706 2.658280 0.278401 13 1 0 -0.294439 3.200356 0.176752 14 6 0 1.841491 3.329194 0.202529 15 1 0 2.751552 2.935261 0.643307 16 1 0 1.868379 4.401360 0.056309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088712 0.000000 3 H 1.079845 1.810418 0.000000 4 C 1.384825 2.173216 2.146118 0.000000 5 H 2.151166 3.101542 2.490021 1.082457 0.000000 6 H 2.165987 2.541798 3.099270 1.090577 1.814368 7 C 2.134320 2.390279 2.374722 2.903916 3.575502 8 H 2.583058 2.525092 2.585372 3.675573 4.374753 9 H 2.321845 2.970844 2.242019 2.873017 3.220221 10 C 2.746765 2.811933 3.391986 3.066762 3.879166 11 H 3.477695 3.213423 4.160397 3.914406 4.828750 12 C 3.075457 3.395212 3.857598 2.728718 3.385430 13 H 3.927149 4.077929 4.815532 3.448470 4.128760 14 C 2.896056 3.598986 3.520281 2.128567 2.373669 15 H 2.867444 3.759951 3.156100 2.342000 2.288273 16 H 3.672954 4.383902 4.320887 2.580757 2.560118 6 7 8 9 10 6 H 0.000000 7 C 3.573083 0.000000 8 H 4.343288 1.081134 0.000000 9 H 3.747486 1.085859 1.819828 0.000000 10 C 3.349348 1.373156 2.142037 2.145341 0.000000 11 H 4.014549 2.141298 2.481643 3.088276 1.090604 12 C 2.780552 2.406610 3.389594 2.720728 1.398904 13 H 3.164946 3.376686 4.266246 3.798196 2.145907 14 C 2.411169 2.793466 3.866918 2.602860 2.406815 15 H 3.012874 2.623931 3.653767 2.023148 2.738747 16 H 2.573702 3.869038 4.936890 3.634795 3.389917 11 12 13 14 15 11 H 0.000000 12 C 2.145859 0.000000 13 H 2.441297 1.090840 0.000000 14 C 3.376677 1.372368 2.139967 0.000000 15 H 3.815141 2.154125 3.092897 1.085210 0.000000 16 H 4.265802 2.140126 2.476832 1.082425 1.809422 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 1.476148 -0.696743 -0.237356 2 1 0 1.343331 -1.300977 -1.133210 3 1 0 1.967972 -1.227132 0.564430 4 6 0 1.468562 0.687766 -0.265980 5 1 0 1.988317 1.261706 0.490432 6 1 0 1.313243 1.239927 -1.193531 7 6 0 -0.399598 -1.399496 0.499558 8 1 0 -0.292576 -2.470147 0.394186 9 1 0 -0.075778 -1.011604 1.460688 10 6 0 -1.270057 -0.692193 -0.292641 11 1 0 -1.867510 -1.205070 -1.047243 12 6 0 -1.260024 0.706655 -0.285023 13 1 0 -1.847783 1.236122 -1.036114 14 6 0 -0.381546 1.393871 0.514604 15 1 0 -0.060584 1.011412 1.478133 16 1 0 -0.269539 2.466603 0.423257 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4491557 3.8147830 2.4478321 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 144.0280330673 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: "\\icnas1.cc.ic.ac.uk\mas314\!THIS IS COMPUTATIONJAL TRANSITON SRUXHTERIER\Exercise1\Molecule_PM6_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998083 -0.002554 -0.003701 0.061732 Ang= -7.10 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) = 0.113441075433 A.U. after 15 cycles NFock= 14 Conv=0.21D-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 -0.001505543 0.007437826 -0.003315758 2 1 0.000790707 0.004196229 0.002096128 3 1 0.001607345 -0.000532400 0.000046907 4 6 -0.001568383 -0.007101388 -0.004870997 5 1 0.000012261 -0.000304893 0.001023753 6 1 0.001678687 -0.003531197 0.002769231 7 6 0.002402683 -0.004454691 0.002358442 8 1 0.000720088 -0.000204321 0.000077416 9 1 0.001048245 -0.001390346 0.000024903 10 6 -0.004807284 -0.013158645 -0.000183996 11 1 -0.000190768 -0.000321022 -0.000544186 12 6 -0.004649187 0.012346668 0.000285394 13 1 -0.000161512 0.000261426 -0.000421496 14 6 0.003630168 0.006966915 0.001689391 15 1 0.000597095 -0.000285729 -0.000567735 16 1 0.000395398 0.000075567 -0.000467397 ------------------------------------------------------------------- Cartesian Forces: Max 0.013158645 RMS 0.003726088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015345326 RMS 0.002145169 Search for a saddle point. Step number 16 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 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10831 0.00536 0.00904 0.01036 0.01354 Eigenvalues --- 0.01496 0.01636 0.01653 0.01829 0.02088 Eigenvalues --- 0.02418 0.02557 0.02634 0.03529 0.04042 Eigenvalues --- 0.04773 0.05265 0.06099 0.06338 0.06514 Eigenvalues --- 0.06916 0.07443 0.08137 0.08513 0.11011 Eigenvalues --- 0.11360 0.12773 0.13502 0.17386 0.18781 Eigenvalues --- 0.21691 0.23348 0.25231 0.26343 0.27446 Eigenvalues --- 0.27659 0.27880 0.28999 0.38166 0.69509 Eigenvalues --- 0.70002 0.77093 Eigenvectors required to have negative eigenvalues: R10 D6 R9 A12 A34 1 0.21390 -0.21209 0.20395 -0.19969 0.19965 R15 D8 A13 R5 A29 1 0.19693 0.19685 0.19459 0.19224 -0.19220 RFO step: Lambda0=3.145760754D-04 Lambda=-1.41395036D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01723451 RMS(Int)= 0.00032717 Iteration 2 RMS(Cart)= 0.00025694 RMS(Int)= 0.00009482 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00009482 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05737 -0.00235 0.00000 -0.00882 -0.00882 2.04855 R2 2.04061 0.00171 0.00000 0.00424 0.00422 2.04483 R3 2.61694 -0.00691 0.00000 -0.00530 -0.00530 2.61164 R4 4.38765 0.00195 0.00000 0.00017 0.00025 4.38790 R5 4.51697 -0.00021 0.00000 -0.01068 -0.01054 4.50643 R6 4.23680 0.00017 0.00000 0.01831 0.01818 4.25498 R7 2.04555 0.00000 0.00000 0.00066 0.00066 2.04621 R8 2.06089 -0.00258 0.00000 -0.01413 -0.01416 2.04673 R9 4.42574 0.00148 0.00000 -0.00406 -0.00409 4.42165 R10 4.55645 -0.00050 0.00000 -0.03003 -0.03007 4.52638 R11 2.04305 0.00018 0.00000 0.00161 0.00161 2.04466 R12 2.05198 0.00057 0.00000 0.00042 0.00040 2.05238 R13 2.59489 0.00487 0.00000 0.01510 0.01512 2.61000 R14 2.06094 0.00036 0.00000 -0.00183 -0.00183 2.05911 R15 2.64355 0.01535 0.00000 0.02451 0.02451 2.66805 R16 2.06139 0.00031 0.00000 -0.00257 -0.00257 2.05882 R17 2.59340 0.00583 0.00000 0.01443 0.01441 2.60781 R18 2.05075 0.00062 0.00000 -0.00129 -0.00125 2.04950 R19 2.04549 0.00015 0.00000 -0.00056 -0.00056 2.04493 A1 1.97571 0.00067 0.00000 0.01483 0.01460 1.99031 A2 2.13790 -0.00114 0.00000 -0.03000 -0.03013 2.10778 A3 2.03195 -0.00128 0.00000 0.01232 0.01239 2.04434 A4 2.10470 0.00018 0.00000 0.00320 0.00292 2.10762 A5 1.71836 0.00287 0.00000 0.01752 0.01774 1.73610 A6 1.10375 0.00176 0.00000 -0.00998 -0.01008 1.09367 A7 2.10950 -0.00042 0.00000 0.00149 0.00148 2.11098 A8 2.12298 -0.00059 0.00000 -0.02107 -0.02100 2.10198 A9 1.69748 0.00253 0.00000 0.01125 0.01119 1.70867 A10 1.97606 0.00080 0.00000 0.01698 0.01691 1.99298 A11 1.28683 -0.00087 0.00000 -0.00609 -0.00604 1.28080 A12 2.06058 -0.00145 0.00000 0.00566 0.00569 2.06627 A13 1.08140 0.00201 0.00000 -0.00369 -0.00378 1.07761 A14 1.47270 0.00152 0.00000 0.01489 0.01505 1.48775 A15 1.95244 -0.00121 0.00000 0.01395 0.01397 1.96641 A16 1.61773 -0.00160 0.00000 -0.02161 -0.02165 1.59608 A17 1.99380 -0.00113 0.00000 -0.02034 -0.02039 1.97341 A18 2.11370 -0.00033 0.00000 -0.00511 -0.00506 2.10863 A19 2.11261 0.00191 0.00000 0.02213 0.02213 2.13474 A20 1.15976 0.00081 0.00000 -0.01480 -0.01481 1.14495 A21 1.45420 0.00100 0.00000 -0.00904 -0.00913 1.44507 A22 2.09927 0.00033 0.00000 -0.00307 -0.00310 2.09617 A23 2.10294 -0.00110 0.00000 0.00517 0.00517 2.10811 A24 2.06911 0.00054 0.00000 -0.00404 -0.00409 2.06502 A25 2.06888 0.00052 0.00000 -0.00221 -0.00224 2.06664 A26 2.10423 -0.00110 0.00000 -0.00008 -0.00013 2.10410 A27 2.09791 0.00036 0.00000 0.00001 -0.00003 2.09788 A28 1.57599 -0.00116 0.00000 -0.00133 -0.00147 1.57452 A29 1.98079 -0.00165 0.00000 0.01534 0.01542 1.99621 A30 1.50150 0.00137 0.00000 -0.00419 -0.00419 1.49730 A31 2.12960 0.00082 0.00000 -0.01200 -0.01191 2.11769 A32 2.10986 0.00012 0.00000 0.00091 0.00088 2.11074 A33 1.97534 -0.00033 0.00000 0.00770 0.00762 1.98296 A34 1.13802 0.00118 0.00000 -0.01486 -0.01494 1.12308 D1 1.54891 -0.00144 0.00000 0.01871 0.01886 1.56777 D2 -1.97069 -0.00216 0.00000 -0.01303 -0.01294 -1.98363 D3 0.13659 -0.00020 0.00000 -0.00227 -0.00228 0.13431 D4 -2.69266 0.00044 0.00000 -0.00440 -0.00458 -2.69724 D5 0.01598 0.00005 0.00000 -0.00749 -0.00762 0.00836 D6 2.27541 -0.00003 0.00000 -0.00384 -0.00405 2.27136 D7 0.04388 -0.00027 0.00000 -0.03676 -0.03678 0.00710 D8 2.75251 -0.00066 0.00000 -0.03985 -0.03981 2.71270 D9 -1.27124 -0.00074 0.00000 -0.03619 -0.03625 -1.30749 D10 1.34071 0.00031 0.00000 -0.01669 -0.01667 1.32404 D11 -2.23385 -0.00008 0.00000 -0.01978 -0.01970 -2.25355 D12 0.02559 -0.00016 0.00000 -0.01613 -0.01614 0.00945 D13 -0.29628 0.00039 0.00000 0.00540 0.00539 -0.29089 D14 2.02270 0.00040 0.00000 -0.01110 -0.01097 2.01173 D15 -2.27254 0.00105 0.00000 0.02014 0.01992 -2.25262 D16 -0.28480 0.00034 0.00000 0.00504 0.00505 -0.27975 D17 1.89876 0.00125 0.00000 0.02347 0.02336 1.92212 D18 1.98093 0.00206 0.00000 0.00829 0.00821 1.98914 D19 -1.56334 0.00144 0.00000 0.00272 0.00260 -1.56074 D20 -0.10957 0.00025 0.00000 0.00580 0.00581 -0.10376 D21 -2.06268 -0.00091 0.00000 0.00142 0.00139 -2.06129 D22 2.12429 0.00017 0.00000 0.00270 0.00270 2.12699 D23 0.23847 -0.00053 0.00000 -0.01308 -0.01305 0.22541 D24 -1.96089 -0.00029 0.00000 -0.00202 -0.00207 -1.96296 D25 0.22906 -0.00051 0.00000 -0.01152 -0.01153 0.21752 D26 2.21140 -0.00045 0.00000 -0.00319 -0.00323 2.20817 D27 0.12868 -0.00029 0.00000 -0.00260 -0.00260 0.12607 D28 -0.26128 -0.00038 0.00000 0.00037 0.00039 -0.26089 D29 1.76445 0.00043 0.00000 0.01283 0.01266 1.77712 D30 1.37450 0.00033 0.00000 0.01581 0.01565 1.39015 D31 -1.74740 0.00157 0.00000 0.00178 0.00160 -1.74580 D32 -2.13735 0.00147 0.00000 0.00476 0.00459 -2.13277 D33 1.48089 0.00114 0.00000 -0.00058 -0.00040 1.48049 D34 -1.49343 0.00264 0.00000 0.01339 0.01356 -1.47987 D35 -0.00363 0.00033 0.00000 -0.00500 -0.00505 -0.00868 D36 -2.97794 0.00183 0.00000 0.00897 0.00890 -2.96904 D37 -2.74961 -0.00077 0.00000 0.00943 0.00941 -2.74020 D38 0.55926 0.00074 0.00000 0.02339 0.02337 0.58263 D39 2.97395 -0.00140 0.00000 -0.01263 -0.01259 2.96135 D40 -0.00103 0.00010 0.00000 0.00286 0.00296 0.00193 D41 -0.00322 0.00010 0.00000 0.00102 0.00105 -0.00217 D42 -2.97819 0.00160 0.00000 0.01652 0.01660 -2.96159 D43 1.49489 -0.00284 0.00000 -0.01391 -0.01394 1.48094 D44 -0.56902 -0.00027 0.00000 -0.02769 -0.02770 -0.59672 D45 2.98802 -0.00195 0.00000 -0.01963 -0.01975 2.96827 D46 -1.47731 -0.00133 0.00000 0.00206 0.00210 -1.47522 D47 2.74197 0.00124 0.00000 -0.01172 -0.01166 2.73031 D48 0.01582 -0.00043 0.00000 -0.00367 -0.00371 0.01211 D49 -0.10298 0.00034 0.00000 0.00521 0.00521 -0.09777 D50 1.74998 -0.00199 0.00000 0.00774 0.00750 1.75748 D51 -1.77792 -0.00035 0.00000 -0.00081 -0.00098 -1.77890 Item Value Threshold Converged? Maximum Force 0.015345 0.000450 NO RMS Force 0.002145 0.000300 NO Maximum Displacement 0.075429 0.001800 NO RMS Displacement 0.017270 0.001200 NO Predicted change in Energy=-5.608139D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.556884 1.227477 -1.635727 2 1 0 1.798151 0.667124 -2.170036 3 1 0 3.470821 0.675359 -1.460298 4 6 0 2.558105 2.609395 -1.652397 5 1 0 3.472980 3.167379 -1.497073 6 1 0 1.793912 3.152207 -2.195015 7 6 0 1.790848 0.525743 0.210460 8 1 0 1.768477 -0.545055 0.056888 9 1 0 2.719852 0.872832 0.653212 10 6 0 0.619939 1.254429 0.285119 11 1 0 -0.342546 0.754306 0.181166 12 6 0 0.645510 2.666047 0.277040 13 1 0 -0.297022 3.200919 0.165205 14 6 0 1.843598 3.345550 0.191907 15 1 0 2.745475 2.958659 0.653624 16 1 0 1.866257 4.414508 0.025116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084046 0.000000 3 H 1.082077 1.817036 0.000000 4 C 1.382019 2.148929 2.147195 0.000000 5 H 2.149808 3.083700 2.492292 1.082806 0.000000 6 H 2.144648 2.485212 3.080034 1.083084 1.818412 7 C 2.118407 2.384701 2.374053 2.898366 3.566998 8 H 2.574568 2.535635 2.586356 3.673652 4.370616 9 H 2.321976 2.977008 2.251638 2.890959 3.233554 10 C 2.728027 2.785839 3.392541 3.057187 3.869810 11 H 3.454227 3.180933 4.152397 3.900908 4.816393 12 C 3.062925 3.363399 3.868277 2.717344 3.375411 13 H 3.909297 4.032767 4.818439 3.435888 4.120341 14 C 2.887084 3.571386 3.536602 2.110427 2.353568 15 H 2.876401 3.757872 3.195035 2.339834 2.279983 16 H 3.659580 4.343525 4.331549 2.559518 2.540462 6 7 8 9 10 6 H 0.000000 7 C 3.561550 0.000000 8 H 4.329141 1.081985 0.000000 9 H 3.763684 1.086070 1.808624 0.000000 10 C 3.336292 1.381154 2.146944 2.165813 0.000000 11 H 3.995074 2.145803 2.481975 3.100832 1.089636 12 C 2.768797 2.428402 3.408914 2.767675 1.411872 13 H 3.153572 3.393791 4.279058 3.841832 2.154999 14 C 2.395255 2.820361 3.893671 2.663636 2.424627 15 H 3.009597 2.650809 3.686004 2.085985 2.749199 16 H 2.554920 3.893910 4.960628 3.696837 3.406906 11 12 13 14 15 11 H 0.000000 12 C 2.154112 0.000000 13 H 2.447088 1.089478 0.000000 14 C 3.390263 1.379995 2.145667 0.000000 15 H 3.823383 2.153437 3.090960 1.084550 0.000000 16 H 4.277877 2.147279 2.484391 1.082130 1.813158 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 1.454700 -0.704033 -0.244626 2 1 0 1.308811 -1.269043 -1.158211 3 1 0 1.970538 -1.250501 0.533946 4 6 0 1.461471 0.677867 -0.261476 5 1 0 1.987519 1.241486 0.498837 6 1 0 1.312916 1.215967 -1.189619 7 6 0 -0.397889 -1.410552 0.501293 8 1 0 -0.299062 -2.481461 0.382643 9 1 0 -0.066578 -1.057746 1.473563 10 6 0 -1.272958 -0.689115 -0.286977 11 1 0 -1.869272 -1.195170 -1.045676 12 6 0 -1.255437 0.722634 -0.280541 13 1 0 -1.836663 1.251678 -1.035029 14 6 0 -0.359996 1.409528 0.513656 15 1 0 -0.058021 1.028199 1.483011 16 1 0 -0.229533 2.478612 0.408566 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4021996 3.8555089 2.4500954 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 143.9904199366 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: "\\icnas1.cc.ic.ac.uk\mas314\!THIS IS COMPUTATIONJAL TRANSITON SRUXHTERIER\Exercise1\Molecule_PM6_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.001229 -0.002171 0.003415 Ang= -0.48 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) = 0.112924763871 A.U. after 14 cycles NFock= 13 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 -0.000399909 -0.000597137 -0.000407230 2 1 -0.000097396 0.000382673 0.000721475 3 1 0.000275972 -0.000328514 0.000217044 4 6 -0.000068081 0.000129868 0.000767350 5 1 0.000208332 -0.000060435 -0.000235622 6 1 -0.000352610 0.000357592 0.000571561 7 6 -0.000464811 0.000617398 -0.000725015 8 1 -0.000100223 -0.000006937 -0.000095950 9 1 -0.000969442 0.000393972 0.000411635 10 6 0.001550470 0.000494056 -0.000048788 11 1 0.000099084 -0.000022515 0.000011763 12 6 -0.000292698 -0.001643791 -0.000633488 13 1 -0.000026444 -0.000079456 -0.000003131 14 6 -0.000337967 0.000325159 -0.000548085 15 1 0.000902971 0.000096953 -0.000192861 16 1 0.000072750 -0.000058886 0.000189343 ------------------------------------------------------------------- Cartesian Forces: Max 0.001643791 RMS 0.000511783 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001692542 RMS 0.000294143 Search for a saddle point. Step number 17 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 12 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10949 0.00533 0.00898 0.01147 0.01338 Eigenvalues --- 0.01628 0.01660 0.01782 0.02045 0.02186 Eigenvalues --- 0.02491 0.02557 0.02624 0.03463 0.04004 Eigenvalues --- 0.04620 0.05340 0.06182 0.06307 0.06449 Eigenvalues --- 0.06920 0.07417 0.08158 0.08535 0.10995 Eigenvalues --- 0.11319 0.12777 0.13530 0.17352 0.18754 Eigenvalues --- 0.21649 0.23370 0.25316 0.26351 0.27446 Eigenvalues --- 0.27656 0.27879 0.29026 0.38352 0.69840 Eigenvalues --- 0.70018 0.77230 Eigenvectors required to have negative eigenvalues: R10 R9 A34 D8 A29 1 0.23689 0.20556 0.20512 0.20494 -0.20177 R5 R15 A12 R4 D11 1 0.19999 0.19694 -0.19488 0.19454 0.19354 RFO step: Lambda0=4.323855903D-06 Lambda=-9.21313021D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00615323 RMS(Int)= 0.00004748 Iteration 2 RMS(Cart)= 0.00004330 RMS(Int)= 0.00002486 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002486 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04855 -0.00030 0.00000 -0.00086 -0.00084 2.04771 R2 2.04483 0.00037 0.00000 0.00149 0.00151 2.04634 R3 2.61164 0.00029 0.00000 -0.00059 -0.00058 2.61106 R4 4.38790 -0.00016 0.00000 -0.00071 -0.00072 4.38718 R5 4.50643 -0.00070 0.00000 -0.02382 -0.02383 4.48261 R6 4.25498 0.00018 0.00000 0.03319 0.03319 4.28817 R7 2.04621 0.00011 0.00000 0.00006 0.00006 2.04626 R8 2.04673 0.00026 0.00000 0.00302 0.00303 2.04976 R9 4.42165 -0.00031 0.00000 -0.01632 -0.01631 4.40533 R10 4.52638 -0.00063 0.00000 -0.02119 -0.02120 4.50518 R11 2.04466 0.00002 0.00000 0.00026 0.00026 2.04492 R12 2.05238 -0.00044 0.00000 -0.00398 -0.00398 2.04840 R13 2.61000 -0.00169 0.00000 -0.00130 -0.00131 2.60869 R14 2.05911 -0.00008 0.00000 0.00008 0.00008 2.05919 R15 2.66805 -0.00122 0.00000 -0.00231 -0.00233 2.66572 R16 2.05882 -0.00002 0.00000 0.00030 0.00030 2.05912 R17 2.60781 0.00038 0.00000 0.00101 0.00100 2.60881 R18 2.04950 0.00054 0.00000 0.00378 0.00377 2.05327 R19 2.04493 -0.00009 0.00000 -0.00063 -0.00063 2.04430 A1 1.99031 0.00000 0.00000 0.00073 0.00073 1.99104 A2 2.10778 -0.00002 0.00000 -0.00330 -0.00331 2.10446 A3 2.04434 -0.00002 0.00000 -0.00563 -0.00572 2.03862 A4 2.10762 0.00004 0.00000 0.00183 0.00183 2.10946 A5 1.73610 -0.00012 0.00000 -0.00514 -0.00516 1.73094 A6 1.09367 -0.00003 0.00000 0.00507 0.00504 1.09872 A7 2.11098 0.00009 0.00000 0.00081 0.00080 2.11178 A8 2.10198 -0.00019 0.00000 0.00168 0.00165 2.10364 A9 1.70867 0.00000 0.00000 0.00475 0.00476 1.71343 A10 1.99298 0.00010 0.00000 0.00231 0.00228 1.99526 A11 1.28080 -0.00009 0.00000 -0.00253 -0.00253 1.27827 A12 2.06627 0.00016 0.00000 -0.01387 -0.01387 2.05240 A13 1.07761 -0.00013 0.00000 0.01252 0.01251 1.09013 A14 1.48775 -0.00005 0.00000 0.00456 0.00455 1.49230 A15 1.96641 0.00037 0.00000 0.01043 0.01040 1.97682 A16 1.59608 -0.00025 0.00000 -0.00368 -0.00365 1.59243 A17 1.97341 0.00016 0.00000 0.00337 0.00334 1.97675 A18 2.10863 -0.00008 0.00000 0.00089 0.00088 2.10951 A19 2.13474 -0.00010 0.00000 -0.00804 -0.00805 2.12669 A20 1.14495 -0.00025 0.00000 -0.00486 -0.00489 1.14006 A21 1.44507 -0.00024 0.00000 -0.00996 -0.01002 1.43505 A22 2.09617 -0.00025 0.00000 -0.00040 -0.00038 2.09579 A23 2.10811 0.00039 0.00000 -0.00075 -0.00079 2.10733 A24 2.06502 -0.00013 0.00000 0.00064 0.00066 2.06568 A25 2.06664 -0.00011 0.00000 -0.00082 -0.00080 2.06584 A26 2.10410 0.00012 0.00000 0.00260 0.00256 2.10666 A27 2.09788 0.00001 0.00000 -0.00125 -0.00123 2.09665 A28 1.57452 -0.00038 0.00000 -0.00126 -0.00121 1.57330 A29 1.99621 0.00023 0.00000 -0.01029 -0.01030 1.98591 A30 1.49730 0.00004 0.00000 0.00294 0.00292 1.50023 A31 2.11769 0.00002 0.00000 0.00551 0.00548 2.12317 A32 2.11074 0.00018 0.00000 0.00092 0.00091 2.11166 A33 1.98296 -0.00013 0.00000 -0.00301 -0.00301 1.97995 A34 1.12308 -0.00029 0.00000 0.01025 0.01024 1.13331 D1 1.56777 0.00000 0.00000 0.00740 0.00738 1.57516 D2 -1.98363 0.00008 0.00000 0.00606 0.00603 -1.97760 D3 0.13431 -0.00014 0.00000 -0.01056 -0.01054 0.12378 D4 -2.69724 0.00009 0.00000 -0.01360 -0.01359 -2.71083 D5 0.00836 0.00010 0.00000 -0.00014 -0.00013 0.00823 D6 2.27136 0.00018 0.00000 -0.01341 -0.01341 2.25795 D7 0.00710 0.00016 0.00000 -0.01540 -0.01540 -0.00830 D8 2.71270 0.00017 0.00000 -0.00194 -0.00195 2.71075 D9 -1.30749 0.00026 0.00000 -0.01521 -0.01522 -1.32271 D10 1.32404 0.00024 0.00000 0.00109 0.00110 1.32514 D11 -2.25355 0.00025 0.00000 0.01455 0.01456 -2.23899 D12 0.00945 0.00034 0.00000 0.00128 0.00128 0.01073 D13 -0.29089 0.00027 0.00000 0.02296 0.02288 -0.26801 D14 2.01173 0.00013 0.00000 0.01046 0.01045 2.02218 D15 -2.25262 0.00003 0.00000 0.01339 0.01339 -2.23924 D16 -0.27975 0.00021 0.00000 0.01987 0.01994 -0.25981 D17 1.92212 0.00009 0.00000 0.01229 0.01231 1.93443 D18 1.98914 -0.00013 0.00000 -0.00828 -0.00827 1.98087 D19 -1.56074 -0.00011 0.00000 0.00397 0.00400 -1.55674 D20 -0.10376 -0.00011 0.00000 -0.00334 -0.00335 -0.10711 D21 -2.06129 0.00030 0.00000 0.00916 0.00916 -2.05213 D22 2.12699 0.00021 0.00000 0.00954 0.00956 2.13656 D23 0.22541 0.00016 0.00000 0.00627 0.00626 0.23168 D24 -1.96296 0.00027 0.00000 0.00419 0.00417 -1.95879 D25 0.21752 0.00016 0.00000 0.00649 0.00649 0.22401 D26 2.20817 0.00006 0.00000 0.00328 0.00327 2.21144 D27 0.12607 -0.00009 0.00000 -0.00819 -0.00828 0.11780 D28 -0.26089 -0.00024 0.00000 -0.01197 -0.01200 -0.27289 D29 1.77712 0.00009 0.00000 0.00352 0.00349 1.78061 D30 1.39015 -0.00006 0.00000 -0.00027 -0.00023 1.38992 D31 -1.74580 0.00001 0.00000 -0.00642 -0.00644 -1.75224 D32 -2.13277 -0.00013 0.00000 -0.01021 -0.01016 -2.14293 D33 1.48049 -0.00011 0.00000 -0.00332 -0.00331 1.47718 D34 -1.47987 -0.00020 0.00000 -0.00011 -0.00010 -1.47997 D35 -0.00868 0.00009 0.00000 -0.00642 -0.00641 -0.01510 D36 -2.96904 0.00000 0.00000 -0.00321 -0.00320 -2.97224 D37 -2.74020 0.00012 0.00000 0.00396 0.00395 -2.73625 D38 0.58263 0.00003 0.00000 0.00717 0.00716 0.58979 D39 2.96135 0.00017 0.00000 -0.00123 -0.00124 2.96011 D40 0.00193 0.00003 0.00000 -0.00437 -0.00437 -0.00244 D41 -0.00217 0.00010 0.00000 0.00202 0.00202 -0.00015 D42 -2.96159 -0.00004 0.00000 -0.00111 -0.00111 -2.96270 D43 1.48094 0.00029 0.00000 0.00103 0.00102 1.48196 D44 -0.59672 0.00026 0.00000 0.01258 0.01259 -0.58413 D45 2.96827 0.00010 0.00000 0.00367 0.00366 2.97193 D46 -1.47522 0.00016 0.00000 -0.00221 -0.00222 -1.47744 D47 2.73031 0.00014 0.00000 0.00933 0.00935 2.73966 D48 0.01211 -0.00003 0.00000 0.00043 0.00042 0.01253 D49 -0.09777 -0.00009 0.00000 -0.00357 -0.00358 -0.10135 D50 1.75748 -0.00041 0.00000 -0.00956 -0.00959 1.74790 D51 -1.77890 -0.00019 0.00000 -0.00054 -0.00058 -1.77948 Item Value Threshold Converged? Maximum Force 0.001693 0.000450 NO RMS Force 0.000294 0.000300 YES Maximum Displacement 0.023493 0.001800 NO RMS Displacement 0.006152 0.001200 NO Predicted change in Energy=-4.422304D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.557033 1.224952 -1.634606 2 1 0 1.788099 0.671398 -2.160447 3 1 0 3.470743 0.666786 -1.472730 4 6 0 2.563825 2.606557 -1.650549 5 1 0 3.480379 3.161535 -1.494146 6 1 0 1.794804 3.155231 -2.183573 7 6 0 1.792443 0.527721 0.207288 8 1 0 1.772863 -0.543778 0.057294 9 1 0 2.714049 0.880377 0.655902 10 6 0 0.620776 1.253719 0.283407 11 1 0 -0.340622 0.751666 0.178252 12 6 0 0.644571 2.664130 0.274427 13 1 0 -0.299232 3.197077 0.162554 14 6 0 1.840745 3.348413 0.192182 15 1 0 2.750064 2.963555 0.645616 16 1 0 1.860701 4.417539 0.028320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083600 0.000000 3 H 1.082876 1.817764 0.000000 4 C 1.381714 2.146296 2.148682 0.000000 5 H 2.150035 3.083594 2.494860 1.082837 0.000000 6 H 2.146703 2.483950 3.083250 1.084689 1.821129 7 C 2.112652 2.372094 2.378758 2.892775 3.561036 8 H 2.570185 2.528885 2.586356 3.669735 4.364851 9 H 2.321597 2.972015 2.269203 2.884784 3.227019 10 C 2.725563 2.770228 3.398650 3.057089 3.869986 11 H 3.450631 3.163449 4.154449 3.901403 4.817098 12 C 3.061560 3.347723 3.876750 2.718894 3.378916 13 H 3.908620 4.016508 4.825893 3.439934 4.126909 14 C 2.891247 3.564273 3.552457 2.113966 2.359455 15 H 2.873919 3.748779 3.206543 2.331202 2.269611 16 H 3.666444 4.339301 4.348969 2.567613 2.553195 6 7 8 9 10 6 H 0.000000 7 C 3.552468 0.000000 8 H 4.324885 1.082123 0.000000 9 H 3.752678 1.083964 1.808972 0.000000 10 C 3.328675 1.380461 2.146958 2.158687 0.000000 11 H 3.989409 2.144985 2.481858 3.094468 1.089679 12 C 2.757894 2.426182 3.407471 2.758630 1.410640 13 H 3.145004 3.391544 4.277692 3.832800 2.153522 14 C 2.384039 2.821146 3.895119 2.658740 2.425775 15 H 2.992251 2.653763 3.688147 2.083515 2.754742 16 H 2.547593 3.894531 4.962178 3.692367 3.407673 11 12 13 14 15 11 H 0.000000 12 C 2.153455 0.000000 13 H 2.445811 1.089639 0.000000 14 C 3.391408 1.380522 2.145526 0.000000 15 H 3.829259 2.158828 3.096141 1.086544 0.000000 16 H 4.278659 2.148019 2.484523 1.081795 1.812757 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 1.464394 -0.682003 -0.246525 2 1 0 1.312410 -1.244077 -1.160397 3 1 0 2.000933 -1.224595 0.521810 4 6 0 1.451274 0.699576 -0.260668 5 1 0 1.970143 1.269975 0.499565 6 1 0 1.281017 1.239543 -1.185870 7 6 0 -0.370197 -1.414010 0.502969 8 1 0 -0.254254 -2.483950 0.389937 9 1 0 -0.051913 -1.049044 1.472749 10 6 0 -1.260762 -0.711144 -0.283508 11 1 0 -1.848720 -1.230048 -1.040108 12 6 0 -1.267545 0.699476 -0.280806 13 1 0 -1.860296 1.215731 -1.035419 14 6 0 -0.385297 1.407084 0.510882 15 1 0 -0.063446 1.034429 1.479447 16 1 0 -0.277081 2.478155 0.404225 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4046414 3.8593148 2.4507519 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 144.0197127424 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: "\\icnas1.cc.ic.ac.uk\mas314\!THIS IS COMPUTATIONJAL TRANSITON SRUXHTERIER\Exercise1\Molecule_PM6_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 0.000778 -0.000785 -0.008401 Ang= 0.97 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) = 0.112884290259 A.U. after 12 cycles NFock= 11 Conv=0.99D-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 -0.000521271 -0.000739604 -0.000420820 2 1 -0.000036893 0.000010128 0.000046764 3 1 -0.000145838 -0.000024981 0.000446675 4 6 -0.000702266 0.000996333 0.000653712 5 1 0.000089457 -0.000094930 -0.000463708 6 1 0.000519988 -0.000177155 0.000446725 7 6 -0.000167890 -0.000105759 -0.000326723 8 1 -0.000010064 0.000054941 -0.000200374 9 1 0.000543115 0.000348318 0.000630341 10 6 0.000285014 0.000045007 -0.000556671 11 1 -0.000013164 0.000009960 0.000059207 12 6 0.000438577 0.000034751 -0.000179666 13 1 0.000003204 0.000016289 0.000049002 14 6 0.000137564 -0.000650120 -0.000195663 15 1 -0.000393896 0.000307750 -0.000031465 16 1 -0.000025636 -0.000030928 0.000042664 ------------------------------------------------------------------- Cartesian Forces: Max 0.000996333 RMS 0.000360268 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000620876 RMS 0.000179211 Search for a saddle point. Step number 18 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 12 13 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10965 0.00406 0.00933 0.01186 0.01342 Eigenvalues --- 0.01626 0.01730 0.01787 0.02043 0.02224 Eigenvalues --- 0.02482 0.02554 0.02716 0.03428 0.04002 Eigenvalues --- 0.04598 0.05347 0.06167 0.06336 0.06453 Eigenvalues --- 0.06949 0.07451 0.08171 0.08539 0.10994 Eigenvalues --- 0.11319 0.12737 0.13541 0.17375 0.18804 Eigenvalues --- 0.21672 0.23397 0.25326 0.26350 0.27448 Eigenvalues --- 0.27656 0.27880 0.29030 0.38347 0.69838 Eigenvalues --- 0.70038 0.77227 Eigenvectors required to have negative eigenvalues: R10 R5 R9 D8 R4 1 0.26630 0.22382 0.21903 0.21115 0.20058 A34 A29 R15 A15 D11 1 0.20009 -0.19867 0.19740 -0.18752 0.18610 RFO step: Lambda0=4.617781896D-06 Lambda=-3.01507034D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00467138 RMS(Int)= 0.00002043 Iteration 2 RMS(Cart)= 0.00002400 RMS(Int)= 0.00000761 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000761 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04771 -0.00008 0.00000 -0.00053 -0.00054 2.04717 R2 2.04634 0.00004 0.00000 0.00009 0.00009 2.04643 R3 2.61106 0.00055 0.00000 0.00011 0.00011 2.61117 R4 4.38718 0.00018 0.00000 0.01418 0.01417 4.40135 R5 4.48261 -0.00031 0.00000 -0.00168 -0.00168 4.48092 R6 4.28817 -0.00019 0.00000 0.01550 0.01550 4.30367 R7 2.04626 -0.00004 0.00000 -0.00069 -0.00069 2.04557 R8 2.04976 -0.00062 0.00000 -0.00251 -0.00251 2.04725 R9 4.40533 -0.00004 0.00000 0.00141 0.00141 4.40674 R10 4.50518 -0.00039 0.00000 -0.00279 -0.00278 4.50240 R11 2.04492 -0.00003 0.00000 -0.00011 -0.00011 2.04481 R12 2.04840 0.00045 0.00000 0.00402 0.00402 2.05242 R13 2.60869 -0.00032 0.00000 -0.00023 -0.00023 2.60847 R14 2.05919 0.00000 0.00000 -0.00020 -0.00020 2.05900 R15 2.66572 -0.00016 0.00000 0.00175 0.00175 2.66747 R16 2.05912 0.00000 0.00000 -0.00007 -0.00007 2.05905 R17 2.60881 -0.00048 0.00000 -0.00213 -0.00213 2.60668 R18 2.05327 -0.00048 0.00000 -0.00275 -0.00276 2.05052 R19 2.04430 -0.00004 0.00000 0.00004 0.00004 2.04434 A1 1.99104 0.00005 0.00000 0.00010 0.00009 1.99113 A2 2.10446 0.00001 0.00000 0.00292 0.00293 2.10739 A3 2.03862 0.00027 0.00000 0.00087 0.00086 2.03948 A4 2.10946 -0.00004 0.00000 -0.00102 -0.00102 2.10843 A5 1.73094 -0.00015 0.00000 -0.00695 -0.00696 1.72398 A6 1.09872 -0.00018 0.00000 -0.00029 -0.00032 1.09840 A7 2.11178 -0.00006 0.00000 0.00075 0.00075 2.11252 A8 2.10364 0.00002 0.00000 0.00093 0.00093 2.10456 A9 1.71343 -0.00006 0.00000 0.00374 0.00373 1.71716 A10 1.99526 -0.00005 0.00000 -0.00158 -0.00157 1.99369 A11 1.27827 0.00017 0.00000 0.00291 0.00291 1.28117 A12 2.05240 0.00009 0.00000 -0.00700 -0.00699 2.04540 A13 1.09013 -0.00009 0.00000 0.00590 0.00590 1.09602 A14 1.49230 -0.00014 0.00000 -0.00127 -0.00126 1.49104 A15 1.97682 0.00033 0.00000 0.00874 0.00874 1.98555 A16 1.59243 -0.00028 0.00000 -0.00671 -0.00672 1.58571 A17 1.97675 0.00006 0.00000 -0.00030 -0.00031 1.97644 A18 2.10951 0.00000 0.00000 0.00098 0.00097 2.11048 A19 2.12669 -0.00002 0.00000 -0.00071 -0.00070 2.12599 A20 1.14006 -0.00041 0.00000 -0.00726 -0.00727 1.13279 A21 1.43505 -0.00041 0.00000 -0.01091 -0.01091 1.42414 A22 2.09579 0.00002 0.00000 0.00133 0.00133 2.09712 A23 2.10733 0.00000 0.00000 -0.00092 -0.00093 2.10640 A24 2.06568 0.00000 0.00000 -0.00020 -0.00020 2.06548 A25 2.06584 0.00000 0.00000 0.00020 0.00021 2.06604 A26 2.10666 0.00005 0.00000 -0.00111 -0.00112 2.10554 A27 2.09665 -0.00003 0.00000 0.00118 0.00119 2.09784 A28 1.57330 -0.00022 0.00000 -0.00073 -0.00073 1.57257 A29 1.98591 0.00023 0.00000 -0.00393 -0.00393 1.98198 A30 1.50023 0.00000 0.00000 0.00040 0.00041 1.50063 A31 2.12317 0.00007 0.00000 0.00146 0.00144 2.12461 A32 2.11166 -0.00002 0.00000 0.00034 0.00034 2.11200 A33 1.97995 -0.00005 0.00000 -0.00012 -0.00012 1.97982 A34 1.13331 -0.00023 0.00000 0.00416 0.00415 1.13746 D1 1.57516 -0.00008 0.00000 -0.00241 -0.00241 1.57275 D2 -1.97760 -0.00004 0.00000 0.00229 0.00231 -1.97529 D3 0.12378 0.00001 0.00000 -0.00449 -0.00449 0.11929 D4 -2.71083 0.00022 0.00000 -0.00368 -0.00369 -2.71452 D5 0.00823 -0.00002 0.00000 -0.00378 -0.00378 0.00445 D6 2.25795 0.00006 0.00000 -0.00925 -0.00926 2.24869 D7 -0.00830 0.00028 0.00000 0.00169 0.00169 -0.00662 D8 2.71075 0.00003 0.00000 0.00159 0.00160 2.71235 D9 -1.32271 0.00012 0.00000 -0.00388 -0.00388 -1.32659 D10 1.32514 -0.00002 0.00000 -0.00067 -0.00067 1.32447 D11 -2.23899 -0.00026 0.00000 -0.00077 -0.00076 -2.23975 D12 0.01073 -0.00018 0.00000 -0.00624 -0.00623 0.00450 D13 -0.26801 0.00004 0.00000 0.00968 0.00967 -0.25834 D14 2.02218 0.00011 0.00000 0.00839 0.00838 2.03057 D15 -2.23924 0.00000 0.00000 0.00838 0.00839 -2.23085 D16 -0.25981 0.00003 0.00000 0.00838 0.00839 -0.25142 D17 1.93443 -0.00003 0.00000 0.00685 0.00684 1.94127 D18 1.98087 0.00001 0.00000 -0.00217 -0.00218 1.97870 D19 -1.55674 -0.00022 0.00000 -0.00177 -0.00178 -1.55852 D20 -0.10711 0.00000 0.00000 -0.00178 -0.00178 -0.10889 D21 -2.05213 0.00002 0.00000 0.00459 0.00460 -2.04753 D22 2.13656 0.00006 0.00000 0.00482 0.00481 2.14137 D23 0.23168 0.00005 0.00000 0.00435 0.00435 0.23603 D24 -1.95879 0.00003 0.00000 0.00456 0.00457 -1.95422 D25 0.22401 0.00007 0.00000 0.00459 0.00460 0.22861 D26 2.21144 0.00004 0.00000 0.00418 0.00418 2.21563 D27 0.11780 -0.00001 0.00000 -0.00377 -0.00377 0.11403 D28 -0.27289 -0.00007 0.00000 -0.00565 -0.00566 -0.27855 D29 1.78061 0.00000 0.00000 -0.00129 -0.00129 1.77932 D30 1.38992 -0.00006 0.00000 -0.00318 -0.00318 1.38675 D31 -1.75224 0.00012 0.00000 -0.00115 -0.00114 -1.75338 D32 -2.14293 0.00006 0.00000 -0.00303 -0.00302 -2.14595 D33 1.47718 -0.00019 0.00000 -0.00539 -0.00539 1.47179 D34 -1.47997 -0.00031 0.00000 -0.00667 -0.00667 -1.48663 D35 -0.01510 0.00015 0.00000 0.00013 0.00013 -0.01497 D36 -2.97224 0.00002 0.00000 -0.00116 -0.00114 -2.97339 D37 -2.73625 0.00001 0.00000 0.00029 0.00029 -2.73596 D38 0.58979 -0.00011 0.00000 -0.00100 -0.00099 0.58880 D39 2.96011 0.00009 0.00000 0.00244 0.00242 2.96253 D40 -0.00244 0.00002 0.00000 0.00054 0.00053 -0.00191 D41 -0.00015 -0.00003 0.00000 0.00101 0.00101 0.00086 D42 -2.96270 -0.00010 0.00000 -0.00088 -0.00088 -2.96358 D43 1.48196 0.00016 0.00000 0.00039 0.00037 1.48234 D44 -0.58413 0.00001 0.00000 0.00522 0.00521 -0.57892 D45 2.97193 0.00002 0.00000 0.00040 0.00039 2.97232 D46 -1.47744 0.00008 0.00000 -0.00143 -0.00144 -1.47888 D47 2.73966 -0.00007 0.00000 0.00339 0.00339 2.74305 D48 0.01253 -0.00005 0.00000 -0.00142 -0.00143 0.01110 D49 -0.10135 -0.00001 0.00000 -0.00201 -0.00201 -0.10336 D50 1.74790 -0.00008 0.00000 -0.00508 -0.00508 1.74281 D51 -1.77948 -0.00009 0.00000 -0.00053 -0.00053 -1.78001 Item Value Threshold Converged? Maximum Force 0.000621 0.000450 NO RMS Force 0.000179 0.000300 YES Maximum Displacement 0.016948 0.001800 NO RMS Displacement 0.004683 0.001200 NO Predicted change in Energy=-1.279346D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.552532 1.222874 -1.637572 2 1 0 1.779131 0.671613 -2.158665 3 1 0 3.464403 0.660996 -1.477862 4 6 0 2.565763 2.604523 -1.650337 5 1 0 3.484623 3.155343 -1.495300 6 1 0 1.799288 3.158219 -2.179116 7 6 0 1.796117 0.530667 0.208284 8 1 0 1.781089 -0.540838 0.058226 9 1 0 2.716590 0.887119 0.661349 10 6 0 0.622279 1.253338 0.280357 11 1 0 -0.337944 0.749913 0.172162 12 6 0 0.643593 2.664719 0.272793 13 1 0 -0.300832 3.196276 0.159901 14 6 0 1.838613 3.349315 0.195449 15 1 0 2.747207 2.964129 0.646560 16 1 0 1.858792 4.418671 0.032962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083317 0.000000 3 H 1.082924 1.817622 0.000000 4 C 1.381772 2.147866 2.148162 0.000000 5 H 2.150226 3.085072 2.494490 1.082471 0.000000 6 H 2.146207 2.486771 3.082286 1.083360 1.818781 7 C 2.111516 2.371202 2.375553 2.889240 3.555584 8 H 2.565450 2.526786 2.576338 3.664451 4.356286 9 H 2.329096 2.979556 2.277406 2.883768 3.222708 10 C 2.721260 2.761437 3.394094 3.054572 3.868280 11 H 3.442918 3.149744 4.145881 3.897768 4.814410 12 C 3.061448 3.342739 3.877715 2.719704 3.382058 13 H 3.907290 4.009479 4.825651 3.441584 4.131711 14 C 2.896792 3.565877 3.559526 2.119054 2.367616 15 H 2.878738 3.749945 3.214337 2.331947 2.273304 16 H 3.672203 4.341660 4.356684 2.573798 2.564158 6 7 8 9 10 6 H 0.000000 7 C 3.550171 0.000000 8 H 4.323083 1.082066 0.000000 9 H 3.750677 1.086093 1.810520 0.000000 10 C 3.326098 1.380341 2.147382 2.159955 0.000000 11 H 3.987005 2.145598 2.483812 3.096500 1.089574 12 C 2.755182 2.426243 3.408158 2.758289 1.411563 13 H 3.143717 3.391903 4.279107 3.832557 2.154450 14 C 2.382567 2.818998 3.892998 2.655243 2.424830 15 H 2.986748 2.649226 3.682977 2.077289 2.752495 16 H 2.546678 3.892459 4.960182 3.688163 3.407272 11 12 13 14 15 11 H 0.000000 12 C 2.154072 0.000000 13 H 2.446676 1.089603 0.000000 14 C 3.390404 1.379394 2.145206 0.000000 15 H 3.827005 2.157438 3.095362 1.085086 0.000000 16 H 4.278412 2.147225 2.484821 1.081818 1.811484 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 1.479444 -0.648889 -0.249832 2 1 0 1.335169 -1.213135 -1.163279 3 1 0 2.028686 -1.181555 0.516538 4 6 0 1.435313 0.732153 -0.258207 5 1 0 1.942450 1.311405 0.502727 6 1 0 1.251390 1.272174 -1.179195 7 6 0 -0.334944 -1.419095 0.507321 8 1 0 -0.189953 -2.485857 0.398395 9 1 0 -0.030473 -1.042231 1.479364 10 6 0 -1.240007 -0.741744 -0.284763 11 1 0 -1.811630 -1.276452 -1.042724 12 6 0 -1.283540 0.669148 -0.283918 13 1 0 -1.887574 1.169044 -1.040543 14 6 0 -0.423551 1.398508 0.510550 15 1 0 -0.092452 1.034132 1.477512 16 1 0 -0.341899 2.471994 0.404292 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4033378 3.8593554 2.4529306 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 144.0273902229 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: "\\icnas1.cc.ic.ac.uk\mas314\!THIS IS COMPUTATIONJAL TRANSITON SRUXHTERIER\Exercise1\Molecule_PM6_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999927 0.000453 0.000371 -0.012050 Ang= 1.38 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) = 0.112869778413 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000043007 0.000263293 -0.000189798 2 1 -0.000087401 0.000147401 -0.000113668 3 1 -0.000104104 -0.000074129 0.000356383 4 6 -0.000285403 -0.000177045 -0.000156012 5 1 0.000140841 -0.000082590 -0.000111354 6 1 0.000002815 0.000093689 0.000153344 7 6 -0.000126455 -0.000029655 0.000464865 8 1 -0.000055751 0.000030297 -0.000071960 9 1 -0.000270015 0.000089798 -0.000090458 10 6 0.000538271 0.000025183 -0.000289437 11 1 0.000036242 -0.000016552 -0.000006272 12 6 0.000119794 -0.000409474 -0.000001706 13 1 0.000006167 -0.000021980 -0.000018537 14 6 -0.000198802 0.000127873 -0.000070632 15 1 0.000229642 0.000058860 0.000175386 16 1 0.000011153 -0.000024969 -0.000030146 ------------------------------------------------------------------- Cartesian Forces: Max 0.000538271 RMS 0.000179164 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000636007 RMS 0.000099611 Search for a saddle point. Step number 19 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 12 13 14 15 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10998 0.00300 0.00920 0.01128 0.01346 Eigenvalues --- 0.01625 0.01737 0.01800 0.02069 0.02197 Eigenvalues --- 0.02433 0.02558 0.02710 0.03376 0.04031 Eigenvalues --- 0.04585 0.05368 0.06200 0.06370 0.06437 Eigenvalues --- 0.07032 0.07472 0.08161 0.08555 0.10997 Eigenvalues --- 0.11324 0.12602 0.13571 0.17396 0.18777 Eigenvalues --- 0.21665 0.23403 0.25365 0.26351 0.27449 Eigenvalues --- 0.27655 0.27882 0.29071 0.38341 0.69792 Eigenvalues --- 0.70091 0.77185 Eigenvectors required to have negative eigenvalues: R10 R5 R9 D8 R4 1 0.26043 0.22301 0.22209 0.21005 0.20480 A34 A29 R15 A15 D11 1 0.19831 -0.19626 0.19604 -0.18515 0.18494 RFO step: Lambda0=4.536047758D-08 Lambda=-1.74138072D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00582920 RMS(Int)= 0.00003192 Iteration 2 RMS(Cart)= 0.00003381 RMS(Int)= 0.00001411 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001411 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04717 -0.00001 0.00000 -0.00042 -0.00042 2.04675 R2 2.04643 0.00003 0.00000 0.00145 0.00146 2.04789 R3 2.61117 -0.00019 0.00000 -0.00026 -0.00025 2.61092 R4 4.40135 0.00007 0.00000 0.01377 0.01375 4.41510 R5 4.48092 0.00005 0.00000 0.00264 0.00265 4.48357 R6 4.30367 -0.00010 0.00000 0.01190 0.01190 4.31558 R7 2.04557 0.00006 0.00000 0.00044 0.00044 2.04602 R8 2.04725 -0.00005 0.00000 0.00048 0.00048 2.04774 R9 4.40674 0.00012 0.00000 0.00268 0.00268 4.40942 R10 4.50240 -0.00007 0.00000 -0.00881 -0.00880 4.49359 R11 2.04481 -0.00002 0.00000 -0.00021 -0.00021 2.04460 R12 2.05242 -0.00022 0.00000 -0.00213 -0.00212 2.05030 R13 2.60847 -0.00064 0.00000 -0.00093 -0.00093 2.60754 R14 2.05900 -0.00002 0.00000 0.00016 0.00016 2.05916 R15 2.66747 -0.00025 0.00000 -0.00172 -0.00173 2.66574 R16 2.05905 -0.00001 0.00000 0.00022 0.00022 2.05927 R17 2.60668 -0.00001 0.00000 0.00039 0.00038 2.60706 R18 2.05052 0.00011 0.00000 0.00054 0.00054 2.05105 R19 2.04434 -0.00002 0.00000 -0.00013 -0.00013 2.04421 A1 1.99113 0.00000 0.00000 0.00361 0.00359 1.99472 A2 2.10739 -0.00007 0.00000 -0.00421 -0.00418 2.10321 A3 2.03948 -0.00002 0.00000 0.00201 0.00196 2.04144 A4 2.10843 0.00008 0.00000 0.00245 0.00244 2.11087 A5 1.72398 0.00008 0.00000 -0.00371 -0.00371 1.72027 A6 1.09840 -0.00002 0.00000 -0.00155 -0.00158 1.09682 A7 2.11252 -0.00005 0.00000 -0.00245 -0.00245 2.11007 A8 2.10456 -0.00002 0.00000 0.00255 0.00255 2.10712 A9 1.71716 -0.00003 0.00000 0.00244 0.00243 1.71959 A10 1.99369 0.00007 0.00000 0.00127 0.00127 1.99496 A11 1.28117 -0.00001 0.00000 -0.00057 -0.00056 1.28061 A12 2.04540 0.00004 0.00000 -0.00652 -0.00652 2.03889 A13 1.09602 -0.00003 0.00000 0.00438 0.00437 1.10039 A14 1.49104 0.00001 0.00000 0.00356 0.00356 1.49460 A15 1.98555 0.00009 0.00000 0.00974 0.00971 1.99526 A16 1.58571 -0.00017 0.00000 -0.01058 -0.01057 1.57513 A17 1.97644 0.00006 0.00000 0.00118 0.00116 1.97760 A18 2.11048 -0.00004 0.00000 0.00120 0.00119 2.11168 A19 2.12599 0.00001 0.00000 -0.00287 -0.00285 2.12315 A20 1.13279 -0.00003 0.00000 -0.00630 -0.00633 1.12647 A21 1.42414 -0.00006 0.00000 -0.01171 -0.01174 1.41240 A22 2.09712 -0.00008 0.00000 0.00009 0.00009 2.09721 A23 2.10640 0.00011 0.00000 -0.00092 -0.00093 2.10546 A24 2.06548 -0.00002 0.00000 0.00060 0.00060 2.06608 A25 2.06604 -0.00006 0.00000 -0.00069 -0.00069 2.06536 A26 2.10554 0.00009 0.00000 0.00160 0.00158 2.10712 A27 2.09784 -0.00004 0.00000 -0.00115 -0.00114 2.09669 A28 1.57257 -0.00009 0.00000 0.00221 0.00221 1.57478 A29 1.98198 0.00009 0.00000 0.00103 0.00102 1.98300 A30 1.50063 -0.00003 0.00000 -0.00568 -0.00568 1.49496 A31 2.12461 -0.00007 0.00000 -0.00075 -0.00075 2.12387 A32 2.11200 0.00010 0.00000 0.00016 0.00016 2.11216 A33 1.97982 0.00000 0.00000 0.00142 0.00141 1.98124 A34 1.13746 -0.00011 0.00000 -0.00062 -0.00063 1.13683 D1 1.57275 -0.00017 0.00000 -0.00683 -0.00681 1.56594 D2 -1.97529 -0.00010 0.00000 -0.00143 -0.00141 -1.97670 D3 0.11929 -0.00006 0.00000 -0.00889 -0.00887 0.11042 D4 -2.71452 0.00005 0.00000 -0.00749 -0.00749 -2.72201 D5 0.00445 0.00006 0.00000 -0.00335 -0.00335 0.00110 D6 2.24869 0.00007 0.00000 -0.00825 -0.00825 2.24044 D7 -0.00662 0.00010 0.00000 -0.00161 -0.00161 -0.00823 D8 2.71235 0.00011 0.00000 0.00252 0.00254 2.71488 D9 -1.32659 0.00013 0.00000 -0.00237 -0.00236 -1.32895 D10 1.32447 0.00005 0.00000 -0.00408 -0.00408 1.32039 D11 -2.23975 0.00006 0.00000 0.00006 0.00006 -2.23969 D12 0.00450 0.00008 0.00000 -0.00484 -0.00484 -0.00034 D13 -0.25834 0.00010 0.00000 0.01860 0.01859 -0.23976 D14 2.03057 0.00006 0.00000 0.01146 0.01146 2.04203 D15 -2.23085 0.00000 0.00000 0.01325 0.01325 -2.21760 D16 -0.25142 0.00008 0.00000 0.01714 0.01719 -0.23422 D17 1.94127 0.00002 0.00000 0.01127 0.01127 1.95254 D18 1.97870 -0.00005 0.00000 -0.00414 -0.00415 1.97455 D19 -1.55852 -0.00007 0.00000 -0.00115 -0.00115 -1.55966 D20 -0.10889 -0.00003 0.00000 -0.00380 -0.00379 -0.11267 D21 -2.04753 0.00007 0.00000 0.00733 0.00732 -2.04021 D22 2.14137 0.00012 0.00000 0.01051 0.01051 2.15188 D23 0.23603 0.00005 0.00000 0.00843 0.00841 0.24444 D24 -1.95422 0.00016 0.00000 0.00839 0.00840 -1.94582 D25 0.22861 0.00006 0.00000 0.00904 0.00906 0.23767 D26 2.21563 0.00006 0.00000 0.00819 0.00820 2.22383 D27 0.11403 -0.00004 0.00000 -0.00778 -0.00780 0.10623 D28 -0.27855 -0.00008 0.00000 -0.01177 -0.01179 -0.29033 D29 1.77932 0.00004 0.00000 0.00164 0.00165 1.78097 D30 1.38675 0.00000 0.00000 -0.00236 -0.00234 1.38441 D31 -1.75338 0.00012 0.00000 0.00068 0.00069 -1.75268 D32 -2.14595 0.00007 0.00000 -0.00332 -0.00329 -2.14924 D33 1.47179 -0.00001 0.00000 -0.00287 -0.00287 1.46892 D34 -1.48663 -0.00003 0.00000 -0.00143 -0.00142 -1.48806 D35 -0.01497 0.00009 0.00000 -0.00063 -0.00062 -0.01558 D36 -2.97339 0.00006 0.00000 0.00081 0.00083 -2.97256 D37 -2.73596 -0.00002 0.00000 0.00050 0.00051 -2.73545 D38 0.58880 -0.00004 0.00000 0.00194 0.00196 0.59076 D39 2.96253 0.00004 0.00000 -0.00092 -0.00093 2.96161 D40 -0.00191 0.00006 0.00000 0.00076 0.00076 -0.00115 D41 0.00086 0.00002 0.00000 0.00054 0.00055 0.00141 D42 -2.96358 0.00004 0.00000 0.00222 0.00223 -2.96135 D43 1.48234 0.00005 0.00000 0.00278 0.00276 1.48510 D44 -0.57892 0.00003 0.00000 0.00021 0.00021 -0.57871 D45 2.97232 -0.00004 0.00000 -0.00253 -0.00254 2.96978 D46 -1.47888 0.00007 0.00000 0.00443 0.00442 -1.47446 D47 2.74305 0.00005 0.00000 0.00187 0.00187 2.74492 D48 0.01110 -0.00002 0.00000 -0.00088 -0.00088 0.01022 D49 -0.10336 -0.00002 0.00000 -0.00426 -0.00427 -0.10763 D50 1.74281 -0.00013 0.00000 -0.00099 -0.00100 1.74181 D51 -1.78001 -0.00003 0.00000 0.00133 0.00133 -1.77868 Item Value Threshold Converged? Maximum Force 0.000636 0.000450 NO RMS Force 0.000100 0.000300 YES Maximum Displacement 0.025783 0.001800 NO RMS Displacement 0.005841 0.001200 NO Predicted change in Energy=-8.737960D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.546897 1.223462 -1.638877 2 1 0 1.765487 0.681290 -2.157082 3 1 0 3.454876 0.653582 -1.480097 4 6 0 2.567970 2.604894 -1.650116 5 1 0 3.491231 3.148155 -1.492928 6 1 0 1.804232 3.166054 -2.175496 7 6 0 1.800284 0.531537 0.210536 8 1 0 1.789354 -0.539894 0.060398 9 1 0 2.716006 0.891660 0.667621 10 6 0 0.625064 1.251334 0.279334 11 1 0 -0.333833 0.745921 0.167821 12 6 0 0.644502 2.661825 0.270864 13 1 0 -0.300715 3.191441 0.154423 14 6 0 1.837824 3.349951 0.195052 15 1 0 2.746678 2.966826 0.648073 16 1 0 1.855386 4.418842 0.029668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083092 0.000000 3 H 1.083697 1.820196 0.000000 4 C 1.381639 2.145052 2.150145 0.000000 5 H 2.148839 3.082972 2.494870 1.082705 0.000000 6 H 2.147830 2.485134 3.085566 1.083615 1.819941 7 C 2.111047 2.372604 2.368715 2.889667 3.550743 8 H 2.563363 2.531615 2.563489 3.663577 4.348668 9 H 2.336370 2.987756 2.283704 2.885999 3.218806 10 C 2.715466 2.749843 3.385372 3.054470 3.867009 11 H 3.433775 3.133128 4.132612 3.896298 4.812477 12 C 3.055341 3.327769 3.872610 2.719032 3.383984 13 H 3.898431 3.989123 4.818386 3.439441 4.134549 14 C 2.896211 3.558022 3.562497 2.119639 2.371445 15 H 2.882598 3.749041 3.222072 2.333367 2.274010 16 H 3.670516 4.331195 4.360612 2.572909 2.570785 6 7 8 9 10 6 H 0.000000 7 C 3.554411 0.000000 8 H 4.328221 1.081955 0.000000 9 H 3.753334 1.084971 1.810180 0.000000 10 C 3.329081 1.379849 2.147558 2.156889 0.000000 11 H 3.989925 2.145283 2.484509 3.093955 1.089661 12 C 2.753888 2.424375 3.406756 2.753548 1.410650 13 H 3.140059 3.390049 4.277861 3.827919 2.153296 14 C 2.377908 2.818707 3.892478 2.652870 2.425301 15 H 2.983360 2.649100 3.682244 2.075485 2.753203 16 H 2.536700 3.891900 4.959271 3.686280 3.407217 11 12 13 14 15 11 H 0.000000 12 C 2.153705 0.000000 13 H 2.445781 1.089718 0.000000 14 C 3.390843 1.379596 2.144790 0.000000 15 H 3.827873 2.157419 3.095278 1.085370 0.000000 16 H 4.278097 2.147446 2.484119 1.081752 1.812505 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 1.468420 -0.665556 -0.253714 2 1 0 1.310456 -1.218737 -1.171389 3 1 0 2.008704 -1.213216 0.509542 4 6 0 1.445089 0.715885 -0.254678 5 1 0 1.960056 1.281179 0.511810 6 1 0 1.267795 1.266031 -1.171262 7 6 0 -0.351476 -1.414113 0.510592 8 1 0 -0.216122 -2.482271 0.404084 9 1 0 -0.049893 -1.037971 1.482563 10 6 0 -1.246134 -0.728472 -0.285314 11 1 0 -1.819900 -1.257823 -1.045539 12 6 0 -1.273554 0.681911 -0.285682 13 1 0 -1.868769 1.187470 -1.045692 14 6 0 -0.408204 1.404023 0.509937 15 1 0 -0.083723 1.037234 1.478548 16 1 0 -0.313452 2.476043 0.400481 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4016019 3.8651392 2.4567079 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 144.0594216646 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: "\\icnas1.cc.ic.ac.uk\mas314\!THIS IS COMPUTATIONJAL TRANSITON SRUXHTERIER\Exercise1\Molecule_PM6_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.000064 0.000329 0.005804 Ang= -0.67 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) = 0.112867205358 A.U. after 13 cycles NFock= 12 Conv=0.75D-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 0.000171601 0.000179252 0.000012833 2 1 0.000035656 -0.000271750 -0.000261822 3 1 -0.000403949 0.000273030 -0.000024558 4 6 0.000077356 -0.000051222 0.000158948 5 1 -0.000026315 0.000060923 -0.000156146 6 1 0.000234563 -0.000150984 0.000025637 7 6 -0.000249985 -0.000463045 0.000373045 8 1 -0.000081877 -0.000045127 -0.000021784 9 1 0.000457377 0.000166110 -0.000132415 10 6 -0.000072639 -0.000471771 -0.000202737 11 1 0.000004975 0.000008663 0.000035498 12 6 -0.000061263 0.000747908 0.000006693 13 1 -0.000022529 0.000025172 0.000031674 14 6 -0.000231708 -0.000178946 -0.000020581 15 1 0.000132711 0.000194217 0.000088588 16 1 0.000036027 -0.000022430 0.000087127 ------------------------------------------------------------------- Cartesian Forces: Max 0.000747908 RMS 0.000216929 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000647093 RMS 0.000108765 Search for a saddle point. Step number 20 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 12 13 14 15 16 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11037 0.00304 0.00886 0.01081 0.01424 Eigenvalues --- 0.01634 0.01743 0.01756 0.02078 0.02201 Eigenvalues --- 0.02381 0.02561 0.02666 0.03372 0.04024 Eigenvalues --- 0.04689 0.05346 0.06182 0.06391 0.06442 Eigenvalues --- 0.07014 0.07469 0.08172 0.08551 0.11011 Eigenvalues --- 0.11320 0.12532 0.13574 0.17378 0.18759 Eigenvalues --- 0.21774 0.23409 0.25370 0.26351 0.27448 Eigenvalues --- 0.27654 0.27883 0.29074 0.38370 0.69794 Eigenvalues --- 0.70093 0.77190 Eigenvectors required to have negative eigenvalues: R10 R9 R5 R4 D8 1 0.24549 0.22190 0.21930 0.21453 0.20929 A34 R15 A29 A12 A13 1 0.19816 0.19656 -0.19587 -0.19103 0.18813 RFO step: Lambda0=1.062405367D-06 Lambda=-1.04678920D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00150863 RMS(Int)= 0.00000369 Iteration 2 RMS(Cart)= 0.00000289 RMS(Int)= 0.00000221 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000221 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04675 0.00021 0.00000 0.00005 0.00005 2.04680 R2 2.04789 -0.00042 0.00000 -0.00188 -0.00188 2.04601 R3 2.61092 -0.00002 0.00000 0.00034 0.00034 2.61126 R4 4.41510 0.00004 0.00000 -0.00645 -0.00645 4.40865 R5 4.48357 0.00015 0.00000 0.00114 0.00114 4.48472 R6 4.31558 -0.00008 0.00000 -0.00852 -0.00852 4.30706 R7 2.04602 -0.00001 0.00000 -0.00009 -0.00009 2.04592 R8 2.04774 -0.00017 0.00000 -0.00048 -0.00048 2.04725 R9 4.40942 0.00011 0.00000 -0.00173 -0.00173 4.40769 R10 4.49359 0.00002 0.00000 0.00100 0.00100 4.49459 R11 2.04460 0.00005 0.00000 0.00004 0.00004 2.04463 R12 2.05030 0.00037 0.00000 0.00160 0.00161 2.05190 R13 2.60754 0.00017 0.00000 0.00026 0.00026 2.60779 R14 2.05916 -0.00001 0.00000 -0.00007 -0.00007 2.05909 R15 2.66574 0.00065 0.00000 0.00088 0.00088 2.66662 R16 2.05927 0.00003 0.00000 -0.00012 -0.00012 2.05915 R17 2.60706 -0.00001 0.00000 -0.00006 -0.00006 2.60699 R18 2.05105 0.00009 0.00000 0.00021 0.00020 2.05126 R19 2.04421 -0.00003 0.00000 0.00016 0.00016 2.04437 A1 1.99472 -0.00008 0.00000 -0.00143 -0.00143 1.99330 A2 2.10321 0.00011 0.00000 0.00194 0.00194 2.10515 A3 2.04144 0.00000 0.00000 0.00069 0.00068 2.04212 A4 2.11087 -0.00003 0.00000 -0.00101 -0.00101 2.10986 A5 1.72027 -0.00002 0.00000 0.00063 0.00063 1.72090 A6 1.09682 0.00004 0.00000 -0.00010 -0.00010 1.09672 A7 2.11007 0.00011 0.00000 0.00061 0.00060 2.11067 A8 2.10712 -0.00007 0.00000 -0.00122 -0.00122 2.10589 A9 1.71959 0.00012 0.00000 0.00110 0.00110 1.72069 A10 1.99496 -0.00007 0.00000 -0.00134 -0.00135 1.99362 A11 1.28061 0.00004 0.00000 0.00130 0.00130 1.28191 A12 2.03889 -0.00004 0.00000 0.00261 0.00261 2.04150 A13 1.10039 0.00009 0.00000 -0.00223 -0.00223 1.09816 A14 1.49460 0.00000 0.00000 0.00008 0.00008 1.49469 A15 1.99526 -0.00014 0.00000 -0.00490 -0.00490 1.99036 A16 1.57513 0.00003 0.00000 0.00151 0.00151 1.57664 A17 1.97760 0.00006 0.00000 -0.00027 -0.00027 1.97733 A18 2.11168 -0.00001 0.00000 -0.00067 -0.00067 2.11100 A19 2.12315 -0.00001 0.00000 0.00208 0.00208 2.12523 A20 1.12647 0.00008 0.00000 0.00316 0.00315 1.12962 A21 1.41240 0.00000 0.00000 0.00449 0.00448 1.41688 A22 2.09721 0.00001 0.00000 -0.00024 -0.00024 2.09697 A23 2.10546 -0.00001 0.00000 0.00089 0.00089 2.10635 A24 2.06608 0.00001 0.00000 -0.00039 -0.00039 2.06570 A25 2.06536 0.00003 0.00000 0.00024 0.00024 2.06560 A26 2.10712 -0.00006 0.00000 -0.00048 -0.00048 2.10664 A27 2.09669 0.00003 0.00000 0.00033 0.00033 2.09702 A28 1.57478 0.00003 0.00000 -0.00001 -0.00001 1.57477 A29 1.98300 -0.00011 0.00000 0.00044 0.00044 1.98344 A30 1.49496 0.00009 0.00000 0.00137 0.00138 1.49633 A31 2.12387 0.00013 0.00000 0.00180 0.00180 2.12566 A32 2.11216 -0.00004 0.00000 -0.00066 -0.00066 2.11150 A33 1.98124 -0.00010 0.00000 -0.00193 -0.00193 1.97931 A34 1.13683 0.00005 0.00000 -0.00105 -0.00105 1.13577 D1 1.56594 -0.00002 0.00000 0.00117 0.00117 1.56711 D2 -1.97670 -0.00003 0.00000 -0.00039 -0.00039 -1.97709 D3 0.11042 0.00004 0.00000 0.00299 0.00299 0.11341 D4 -2.72201 0.00009 0.00000 0.00490 0.00490 -2.71711 D5 0.00110 -0.00002 0.00000 -0.00089 -0.00089 0.00020 D6 2.24044 -0.00002 0.00000 0.00275 0.00275 2.24320 D7 -0.00823 0.00007 0.00000 0.00320 0.00321 -0.00502 D8 2.71488 -0.00005 0.00000 -0.00259 -0.00259 2.71229 D9 -1.32895 -0.00005 0.00000 0.00105 0.00105 -1.32790 D10 1.32039 0.00003 0.00000 0.00216 0.00216 1.32255 D11 -2.23969 -0.00008 0.00000 -0.00364 -0.00364 -2.24332 D12 -0.00034 -0.00008 0.00000 0.00001 0.00001 -0.00033 D13 -0.23976 -0.00005 0.00000 -0.00608 -0.00608 -0.24584 D14 2.04203 0.00007 0.00000 -0.00264 -0.00264 2.03939 D15 -2.21760 -0.00008 0.00000 -0.00446 -0.00446 -2.22206 D16 -0.23422 -0.00003 0.00000 -0.00528 -0.00527 -0.23950 D17 1.95254 -0.00008 0.00000 -0.00366 -0.00365 1.94889 D18 1.97455 0.00004 0.00000 0.00233 0.00233 1.97688 D19 -1.55966 -0.00002 0.00000 -0.00266 -0.00266 -1.56232 D20 -0.11267 -0.00003 0.00000 -0.00071 -0.00071 -0.11338 D21 -2.04021 0.00008 0.00000 0.00046 0.00046 -2.03974 D22 2.15188 0.00000 0.00000 0.00011 0.00011 2.15199 D23 0.24444 0.00005 0.00000 0.00143 0.00143 0.24587 D24 -1.94582 -0.00009 0.00000 -0.00105 -0.00105 -1.94687 D25 0.23767 0.00004 0.00000 0.00112 0.00112 0.23879 D26 2.22383 -0.00004 0.00000 -0.00033 -0.00033 2.22349 D27 0.10623 0.00002 0.00000 0.00235 0.00235 0.10857 D28 -0.29033 0.00009 0.00000 0.00341 0.00341 -0.28693 D29 1.78097 -0.00001 0.00000 -0.00003 -0.00003 1.78093 D30 1.38441 0.00006 0.00000 0.00102 0.00103 1.38543 D31 -1.75268 0.00010 0.00000 0.00277 0.00277 -1.74991 D32 -2.14924 0.00016 0.00000 0.00383 0.00383 -2.14541 D33 1.46892 0.00005 0.00000 0.00237 0.00237 1.47129 D34 -1.48806 0.00005 0.00000 0.00071 0.00072 -1.48734 D35 -0.01558 0.00003 0.00000 0.00133 0.00133 -0.01425 D36 -2.97256 0.00002 0.00000 -0.00032 -0.00032 -2.97288 D37 -2.73545 -0.00010 0.00000 -0.00184 -0.00184 -2.73729 D38 0.59076 -0.00011 0.00000 -0.00350 -0.00350 0.58727 D39 2.96161 -0.00004 0.00000 0.00054 0.00054 2.96214 D40 -0.00115 -0.00004 0.00000 -0.00006 -0.00007 -0.00121 D41 0.00141 -0.00004 0.00000 -0.00110 -0.00110 0.00030 D42 -2.96135 -0.00004 0.00000 -0.00171 -0.00171 -2.96305 D43 1.48510 -0.00011 0.00000 -0.00029 -0.00029 1.48481 D44 -0.57871 -0.00004 0.00000 -0.00143 -0.00143 -0.58014 D45 2.96978 0.00001 0.00000 0.00134 0.00134 2.97112 D46 -1.47446 -0.00011 0.00000 -0.00089 -0.00089 -1.47535 D47 2.74492 -0.00004 0.00000 -0.00203 -0.00203 2.74289 D48 0.01022 0.00001 0.00000 0.00074 0.00074 0.01096 D49 -0.10763 -0.00001 0.00000 -0.00045 -0.00045 -0.10807 D50 1.74181 0.00002 0.00000 0.00101 0.00101 1.74282 D51 -1.77868 -0.00002 0.00000 -0.00137 -0.00137 -1.78005 Item Value Threshold Converged? Maximum Force 0.000647 0.000450 NO RMS Force 0.000109 0.000300 YES Maximum Displacement 0.006098 0.001800 NO RMS Displacement 0.001508 0.001200 NO Predicted change in Energy=-4.703339D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.547412 1.223617 -1.638225 2 1 0 1.768341 0.679313 -2.157774 3 1 0 3.455476 0.655770 -1.479453 4 6 0 2.567475 2.605252 -1.648671 5 1 0 3.490420 3.149612 -1.493793 6 1 0 1.804497 3.164846 -2.176294 7 6 0 1.799248 0.530372 0.210555 8 1 0 1.786506 -0.541126 0.060898 9 1 0 2.717929 0.889623 0.664394 10 6 0 0.624632 1.251419 0.279316 11 1 0 -0.334674 0.746492 0.169492 12 6 0 0.644222 2.662371 0.270649 13 1 0 -0.300829 3.192271 0.154745 14 6 0 1.837914 3.349775 0.194705 15 1 0 2.747324 2.968361 0.648311 16 1 0 1.855350 4.418908 0.030337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083120 0.000000 3 H 1.082701 1.818543 0.000000 4 C 1.381820 2.146402 2.148874 0.000000 5 H 2.149321 3.083635 2.494129 1.082655 0.000000 6 H 2.147047 2.485865 3.083308 1.083360 1.818895 7 C 2.111475 2.373209 2.369587 2.889986 3.553208 8 H 2.565212 2.532253 2.567236 3.665001 4.352233 9 H 2.332956 2.985060 2.279198 2.883797 3.219016 10 C 2.715662 2.752233 3.385520 3.053627 3.867789 11 H 3.435390 3.137411 4.134306 3.896559 4.813819 12 C 3.055477 3.330675 3.872009 2.717711 3.384007 13 H 3.899078 3.993014 4.818119 3.438614 4.134376 14 C 2.895439 3.559546 3.560475 2.117690 2.371048 15 H 2.883114 3.751302 3.221326 2.332449 2.274567 16 H 3.670549 4.333586 4.359023 2.572069 2.570513 6 7 8 9 10 6 H 0.000000 7 C 3.554931 0.000000 8 H 4.328924 1.081974 0.000000 9 H 3.752400 1.085821 1.810746 0.000000 10 C 3.329160 1.379985 2.147295 2.158951 0.000000 11 H 3.990890 2.145231 2.483779 3.095771 1.089625 12 C 2.754315 2.425513 3.407521 2.756434 1.411114 13 H 3.141161 3.391039 4.278321 3.830774 2.153811 14 C 2.378435 2.819713 3.893541 2.654690 2.425347 15 H 2.984280 2.652220 3.685747 2.079008 2.754972 16 H 2.538598 3.893114 4.960606 3.688078 3.407292 11 12 13 14 15 11 H 0.000000 12 C 2.153849 0.000000 13 H 2.446058 1.089655 0.000000 14 C 3.390849 1.379562 2.144906 0.000000 15 H 3.829450 2.158541 3.095962 1.085478 0.000000 16 H 4.278108 2.147092 2.483792 1.081834 1.811518 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 1.467371 -0.667705 -0.253575 2 1 0 1.310740 -1.222729 -1.170398 3 1 0 2.007170 -1.214144 0.509486 4 6 0 1.444946 0.713932 -0.254771 5 1 0 1.962581 1.279587 0.509579 6 1 0 1.270247 1.262805 -1.172316 7 6 0 -0.353915 -1.414691 0.510136 8 1 0 -0.221912 -2.483191 0.402663 9 1 0 -0.046839 -1.039705 1.481783 10 6 0 -1.247475 -0.726413 -0.284964 11 1 0 -1.823963 -1.254455 -1.043987 12 6 0 -1.272432 0.684480 -0.285429 13 1 0 -1.867502 1.191216 -1.044677 14 6 0 -0.405171 1.404556 0.509895 15 1 0 -0.080870 1.039023 1.479161 16 1 0 -0.309599 2.476640 0.400951 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4000448 3.8664548 2.4562922 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 144.0536075405 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: "\\icnas1.cc.ic.ac.uk\mas314\!THIS IS COMPUTATIONJAL TRANSITON SRUXHTERIER\Exercise1\Molecule_PM6_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000029 -0.000153 0.000796 Ang= -0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112861909174 A.U. after 13 cycles NFock= 12 Conv=0.58D-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 -0.000055397 0.000190588 0.000049810 2 1 -0.000049212 -0.000089747 -0.000210065 3 1 0.000036172 -0.000047557 0.000100977 4 6 -0.000052181 0.000033811 0.000004586 5 1 0.000025502 -0.000000366 -0.000034837 6 1 0.000043603 -0.000013626 0.000031041 7 6 0.000078248 -0.000106708 0.000186837 8 1 -0.000045778 -0.000020977 -0.000019556 9 1 -0.000084413 0.000055626 -0.000096626 10 6 0.000059805 0.000006419 -0.000042874 11 1 0.000006998 -0.000001172 0.000007753 12 6 -0.000029193 -0.000046977 0.000077624 13 1 -0.000011553 0.000002490 0.000013491 14 6 0.000068730 -0.000022823 -0.000183979 15 1 -0.000008861 0.000059552 0.000098640 16 1 0.000017529 0.000001468 0.000017178 ------------------------------------------------------------------- Cartesian Forces: Max 0.000210065 RMS 0.000073875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000130551 RMS 0.000029474 Search for a saddle point. Step number 21 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 12 13 14 15 16 17 18 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.11018 0.00179 0.00706 0.01014 0.01490 Eigenvalues --- 0.01611 0.01748 0.01787 0.02019 0.02252 Eigenvalues --- 0.02297 0.02524 0.02569 0.03369 0.04096 Eigenvalues --- 0.04582 0.05338 0.06188 0.06401 0.06443 Eigenvalues --- 0.06989 0.07528 0.08167 0.08551 0.11022 Eigenvalues --- 0.11323 0.12472 0.13600 0.17412 0.18763 Eigenvalues --- 0.21772 0.23416 0.25363 0.26348 0.27443 Eigenvalues --- 0.27650 0.27882 0.29067 0.38355 0.69761 Eigenvalues --- 0.70086 0.77170 Eigenvectors required to have negative eigenvalues: R10 R9 R5 R4 D8 1 0.24923 0.22283 0.22024 0.21768 0.21317 A34 A29 R15 A12 A13 1 0.19903 -0.19711 0.19625 -0.19081 0.18786 RFO step: Lambda0=1.222318760D-09 Lambda=-5.24107151D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00379531 RMS(Int)= 0.00001426 Iteration 2 RMS(Cart)= 0.00001395 RMS(Int)= 0.00000495 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000495 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04680 0.00013 0.00000 0.00036 0.00036 2.04716 R2 2.04601 0.00007 0.00000 0.00194 0.00194 2.04794 R3 2.61126 0.00001 0.00000 -0.00040 -0.00040 2.61086 R4 4.40865 -0.00001 0.00000 -0.00906 -0.00906 4.39958 R5 4.48472 0.00011 0.00000 0.00535 0.00536 4.49007 R6 4.30706 -0.00004 0.00000 -0.02336 -0.02336 4.28370 R7 2.04592 0.00002 0.00000 0.00030 0.00030 2.04622 R8 2.04725 -0.00005 0.00000 0.00082 0.00082 2.04808 R9 4.40769 0.00002 0.00000 0.00087 0.00087 4.40856 R10 4.49459 -0.00002 0.00000 0.00293 0.00293 4.49752 R11 2.04463 0.00002 0.00000 -0.00009 -0.00009 2.04455 R12 2.05190 -0.00006 0.00000 -0.00193 -0.00192 2.04998 R13 2.60779 -0.00006 0.00000 -0.00064 -0.00063 2.60716 R14 2.05909 -0.00001 0.00000 0.00018 0.00018 2.05927 R15 2.66662 0.00001 0.00000 0.00020 0.00019 2.66681 R16 2.05915 0.00001 0.00000 0.00006 0.00006 2.05921 R17 2.60699 0.00007 0.00000 0.00047 0.00047 2.60746 R18 2.05126 -0.00002 0.00000 -0.00025 -0.00025 2.05101 R19 2.04437 0.00000 0.00000 0.00020 0.00020 2.04457 A1 1.99330 -0.00002 0.00000 0.00049 0.00048 1.99378 A2 2.10515 0.00002 0.00000 0.00169 0.00170 2.10685 A3 2.04212 -0.00001 0.00000 -0.00129 -0.00131 2.04082 A4 2.10986 0.00000 0.00000 -0.00004 -0.00005 2.10981 A5 1.72090 0.00001 0.00000 0.00254 0.00254 1.72344 A6 1.09672 -0.00002 0.00000 0.00144 0.00143 1.09814 A7 2.11067 0.00000 0.00000 -0.00040 -0.00040 2.11027 A8 2.10589 -0.00001 0.00000 -0.00080 -0.00080 2.10509 A9 1.72069 0.00000 0.00000 -0.00169 -0.00169 1.71900 A10 1.99362 0.00001 0.00000 -0.00012 -0.00012 1.99349 A11 1.28191 0.00000 0.00000 0.00055 0.00055 1.28246 A12 2.04150 0.00002 0.00000 0.00450 0.00451 2.04600 A13 1.09816 -0.00002 0.00000 -0.00411 -0.00411 1.09405 A14 1.49469 0.00000 0.00000 -0.00109 -0.00108 1.49360 A15 1.99036 0.00000 0.00000 -0.00932 -0.00931 1.98105 A16 1.57664 0.00000 0.00000 0.00536 0.00535 1.58199 A17 1.97733 0.00005 0.00000 0.00227 0.00226 1.97959 A18 2.11100 0.00000 0.00000 0.00020 0.00019 2.11120 A19 2.12523 -0.00005 0.00000 -0.00060 -0.00060 2.12463 A20 1.12962 0.00003 0.00000 0.00771 0.00771 1.13733 A21 1.41688 0.00003 0.00000 0.01018 0.01018 1.42707 A22 2.09697 -0.00001 0.00000 -0.00006 -0.00006 2.09691 A23 2.10635 0.00002 0.00000 0.00078 0.00078 2.10713 A24 2.06570 0.00000 0.00000 -0.00051 -0.00051 2.06519 A25 2.06560 -0.00001 0.00000 -0.00039 -0.00039 2.06521 A26 2.10664 0.00002 0.00000 0.00037 0.00037 2.10701 A27 2.09702 0.00000 0.00000 -0.00011 -0.00011 2.09692 A28 1.57477 0.00002 0.00000 0.00191 0.00191 1.57668 A29 1.98344 0.00003 0.00000 0.00350 0.00350 1.98694 A30 1.49633 0.00000 0.00000 0.00049 0.00049 1.49683 A31 2.12566 -0.00003 0.00000 -0.00211 -0.00212 2.12355 A32 2.11150 0.00003 0.00000 -0.00037 -0.00037 2.11113 A33 1.97931 -0.00001 0.00000 0.00019 0.00018 1.97949 A34 1.13577 -0.00003 0.00000 -0.00320 -0.00321 1.13257 D1 1.56711 -0.00004 0.00000 -0.00601 -0.00601 1.56111 D2 -1.97709 -0.00004 0.00000 -0.00055 -0.00055 -1.97764 D3 0.11341 -0.00001 0.00000 0.00353 0.00353 0.11694 D4 -2.71711 0.00003 0.00000 0.00452 0.00452 -2.71259 D5 0.00020 0.00001 0.00000 0.00084 0.00084 0.00104 D6 2.24320 0.00003 0.00000 0.00486 0.00486 2.24805 D7 -0.00502 0.00003 0.00000 0.01050 0.01050 0.00548 D8 2.71229 0.00001 0.00000 0.00682 0.00682 2.71911 D9 -1.32790 0.00003 0.00000 0.01084 0.01084 -1.31706 D10 1.32255 0.00001 0.00000 0.00289 0.00290 1.32545 D11 -2.24332 0.00000 0.00000 -0.00078 -0.00078 -2.24410 D12 -0.00033 0.00002 0.00000 0.00323 0.00324 0.00291 D13 -0.24584 0.00001 0.00000 -0.00758 -0.00759 -0.25343 D14 2.03939 0.00005 0.00000 -0.00418 -0.00418 2.03520 D15 -2.22206 -0.00004 0.00000 -0.00740 -0.00741 -2.22947 D16 -0.23950 0.00001 0.00000 -0.00644 -0.00643 -0.24593 D17 1.94889 -0.00004 0.00000 -0.00719 -0.00719 1.94170 D18 1.97688 0.00001 0.00000 0.00260 0.00260 1.97947 D19 -1.56232 -0.00001 0.00000 -0.00090 -0.00090 -1.56322 D20 -0.11338 0.00000 0.00000 0.00146 0.00146 -0.11192 D21 -2.03974 0.00001 0.00000 -0.00368 -0.00368 -2.04342 D22 2.15199 0.00001 0.00000 -0.00370 -0.00369 2.14829 D23 0.24587 0.00001 0.00000 -0.00318 -0.00318 0.24269 D24 -1.94687 0.00003 0.00000 -0.00297 -0.00297 -1.94984 D25 0.23879 0.00001 0.00000 -0.00323 -0.00323 0.23556 D26 2.22349 0.00000 0.00000 -0.00242 -0.00242 2.22107 D27 0.10857 0.00000 0.00000 0.00280 0.00280 0.11137 D28 -0.28693 -0.00002 0.00000 0.00310 0.00310 -0.28383 D29 1.78093 0.00002 0.00000 -0.00184 -0.00185 1.77908 D30 1.38543 0.00000 0.00000 -0.00154 -0.00155 1.38388 D31 -1.74991 0.00003 0.00000 0.00324 0.00324 -1.74667 D32 -2.14541 0.00000 0.00000 0.00354 0.00354 -2.14187 D33 1.47129 0.00001 0.00000 0.00478 0.00478 1.47607 D34 -1.48734 0.00001 0.00000 0.00354 0.00355 -1.48379 D35 -0.01425 0.00001 0.00000 0.00284 0.00284 -0.01141 D36 -2.97288 0.00001 0.00000 0.00161 0.00161 -2.97127 D37 -2.73729 0.00000 0.00000 -0.00305 -0.00305 -2.74034 D38 0.58727 0.00000 0.00000 -0.00429 -0.00428 0.58298 D39 2.96214 0.00000 0.00000 0.00042 0.00042 2.96256 D40 -0.00121 0.00001 0.00000 0.00127 0.00127 0.00006 D41 0.00030 0.00000 0.00000 -0.00084 -0.00084 -0.00054 D42 -2.96305 0.00001 0.00000 0.00001 0.00002 -2.96304 D43 1.48481 -0.00001 0.00000 -0.00093 -0.00094 1.48387 D44 -0.58014 -0.00005 0.00000 -0.00585 -0.00585 -0.58600 D45 2.97112 0.00000 0.00000 0.00081 0.00080 2.97192 D46 -1.47535 0.00000 0.00000 -0.00004 -0.00004 -1.47539 D47 2.74289 -0.00004 0.00000 -0.00496 -0.00496 2.73793 D48 0.01096 0.00001 0.00000 0.00170 0.00170 0.01266 D49 -0.10807 0.00000 0.00000 0.00149 0.00148 -0.10659 D50 1.74282 0.00003 0.00000 0.00540 0.00539 1.74821 D51 -1.78005 -0.00001 0.00000 -0.00087 -0.00087 -1.78092 Item Value Threshold Converged? Maximum Force 0.000131 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.016252 0.001800 NO RMS Displacement 0.003792 0.001200 NO Predicted change in Energy=-2.625783D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.550473 1.225462 -1.638927 2 1 0 1.775699 0.677001 -2.160921 3 1 0 3.459551 0.659965 -1.470853 4 6 0 2.566395 2.606937 -1.649623 5 1 0 3.488153 3.153789 -1.495355 6 1 0 1.802662 3.163591 -2.180156 7 6 0 1.796120 0.527865 0.210350 8 1 0 1.781024 -0.543390 0.059503 9 1 0 2.716290 0.887295 0.658566 10 6 0 0.623478 1.251255 0.281421 11 1 0 -0.337223 0.748073 0.174879 12 6 0 0.644967 2.662280 0.272455 13 1 0 -0.299887 3.193091 0.158838 14 6 0 1.839296 3.348600 0.192346 15 1 0 2.747413 2.967146 0.648189 16 1 0 1.856831 4.417916 0.028480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083311 0.000000 3 H 1.083725 1.819847 0.000000 4 C 1.381607 2.147389 2.149508 0.000000 5 H 2.149023 3.083822 2.494109 1.082813 0.000000 6 H 2.146739 2.486810 3.084888 1.083797 1.819320 7 C 2.115542 2.376044 2.368732 2.894022 3.559197 8 H 2.570127 2.533706 2.570506 3.669125 4.359013 9 H 2.328160 2.979672 2.266835 2.882251 3.220581 10 C 2.720609 2.760872 3.385763 3.056424 3.870778 11 H 3.443338 3.150468 4.139044 3.900664 4.817743 12 C 3.057578 3.337845 3.869143 2.718333 3.383849 13 H 3.902317 4.002506 4.817260 3.439431 4.133660 14 C 2.892585 3.560808 3.552494 2.114613 2.367491 15 H 2.881519 3.752346 3.212564 2.332908 2.275590 16 H 3.667853 4.335263 4.351886 2.568883 2.565404 6 7 8 9 10 6 H 0.000000 7 C 3.558316 0.000000 8 H 4.331078 1.081928 0.000000 9 H 3.751610 1.084805 1.811204 0.000000 10 C 3.332695 1.379650 2.147070 2.157444 0.000000 11 H 3.994999 2.144971 2.483578 3.094717 1.089720 12 C 2.758055 2.425848 3.407682 2.755001 1.411217 13 H 3.145231 3.391066 4.278008 3.829327 2.153684 14 C 2.379986 2.821123 3.894692 2.654148 2.425902 15 H 2.988424 2.654573 3.688404 2.080110 2.754978 16 H 2.540539 3.894774 4.961982 3.687948 3.407768 11 12 13 14 15 11 H 0.000000 12 C 2.153696 0.000000 13 H 2.445355 1.089688 0.000000 14 C 3.391206 1.379809 2.145090 0.000000 15 H 3.829267 2.157405 3.094601 1.085347 0.000000 16 H 4.278207 2.147183 2.483672 1.081941 1.811604 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 1.457500 -0.692489 -0.251998 2 1 0 1.295580 -1.248322 -1.167637 3 1 0 1.981170 -1.246686 0.518129 4 6 0 1.457705 0.689113 -0.255859 5 1 0 1.985153 1.247397 0.507424 6 1 0 1.294751 1.238474 -1.175785 7 6 0 -0.381857 -1.410637 0.507309 8 1 0 -0.270270 -2.481123 0.396965 9 1 0 -0.062959 -1.041445 1.476227 10 6 0 -1.262892 -0.703459 -0.284595 11 1 0 -1.852266 -1.218871 -1.042537 12 6 0 -1.260424 0.707756 -0.283434 13 1 0 -1.847559 1.226479 -1.040809 14 6 0 -0.376713 1.410481 0.509728 15 1 0 -0.061735 1.038662 1.479531 16 1 0 -0.261776 2.480850 0.401576 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4008421 3.8625264 2.4530984 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 144.0330683308 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: "\\icnas1.cc.ic.ac.uk\mas314\!THIS IS COMPUTATIONJAL TRANSITON SRUXHTERIER\Exercise1\Molecule_PM6_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999958 -0.000295 -0.000040 0.009149 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) = 0.112863806999 A.U. after 14 cycles NFock= 13 Conv=0.19D-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 0.000297214 -0.000117068 0.000011167 2 1 0.000037325 0.000056093 -0.000001942 3 1 -0.000354697 0.000229908 -0.000215173 4 6 -0.000122551 -0.000082630 -0.000236738 5 1 -0.000020115 0.000008395 -0.000003946 6 1 0.000146701 -0.000066468 0.000186471 7 6 -0.000359780 -0.000041464 0.000120126 8 1 0.000013631 0.000019173 -0.000002667 9 1 0.000332222 0.000023708 0.000294871 10 6 0.000016226 -0.000084430 -0.000111866 11 1 0.000017163 0.000003739 -0.000019104 12 6 0.000067652 0.000100260 -0.000157524 13 1 0.000008813 0.000000443 -0.000020270 14 6 -0.000298653 -0.000039974 0.000220257 15 1 0.000194241 0.000026301 -0.000032186 16 1 0.000024608 -0.000035988 -0.000031476 ------------------------------------------------------------------- Cartesian Forces: Max 0.000359780 RMS 0.000148392 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000401511 RMS 0.000070291 Search for a saddle point. Step number 22 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 12 13 14 15 16 17 18 19 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.10977 0.00366 0.00553 0.00990 0.01443 Eigenvalues --- 0.01611 0.01689 0.01877 0.01984 0.02220 Eigenvalues --- 0.02262 0.02516 0.02592 0.03348 0.04101 Eigenvalues --- 0.04626 0.05352 0.06177 0.06387 0.06454 Eigenvalues --- 0.06970 0.07543 0.08148 0.08583 0.11016 Eigenvalues --- 0.11324 0.12436 0.13609 0.17424 0.18790 Eigenvalues --- 0.21782 0.23419 0.25365 0.26350 0.27441 Eigenvalues --- 0.27652 0.27882 0.29066 0.38411 0.69724 Eigenvalues --- 0.70080 0.77156 Eigenvectors required to have negative eigenvalues: R10 R5 R9 D8 R4 1 0.25305 0.22792 0.22470 0.21953 0.21266 A34 A29 R15 A12 A13 1 0.19648 -0.19519 0.19518 -0.18659 0.18440 RFO step: Lambda0=2.626328504D-07 Lambda=-7.39936178D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00304233 RMS(Int)= 0.00000796 Iteration 2 RMS(Cart)= 0.00000927 RMS(Int)= 0.00000227 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000227 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04716 -0.00006 0.00000 -0.00019 -0.00019 2.04697 R2 2.04794 -0.00040 0.00000 -0.00200 -0.00200 2.04594 R3 2.61086 -0.00013 0.00000 0.00031 0.00031 2.61117 R4 4.39958 0.00016 0.00000 0.00642 0.00642 4.40601 R5 4.49007 0.00000 0.00000 0.00085 0.00085 4.49092 R6 4.28370 0.00008 0.00000 0.01243 0.01243 4.29612 R7 2.04622 -0.00001 0.00000 0.00000 0.00000 2.04622 R8 2.04808 -0.00018 0.00000 -0.00090 -0.00090 2.04718 R9 4.40856 0.00008 0.00000 0.00045 0.00045 4.40901 R10 4.49752 -0.00007 0.00000 -0.00327 -0.00327 4.49425 R11 2.04455 -0.00002 0.00000 0.00002 0.00002 2.04457 R12 2.04998 0.00029 0.00000 0.00152 0.00152 2.05151 R13 2.60716 -0.00007 0.00000 0.00015 0.00015 2.60731 R14 2.05927 -0.00001 0.00000 -0.00009 -0.00009 2.05918 R15 2.66681 0.00004 0.00000 -0.00038 -0.00039 2.66643 R16 2.05921 -0.00001 0.00000 -0.00002 -0.00002 2.05919 R17 2.60746 -0.00009 0.00000 -0.00010 -0.00010 2.60736 R18 2.05101 0.00011 0.00000 0.00062 0.00062 2.05163 R19 2.04457 -0.00003 0.00000 -0.00002 -0.00002 2.04455 A1 1.99378 -0.00002 0.00000 -0.00033 -0.00033 1.99345 A2 2.10685 -0.00004 0.00000 -0.00120 -0.00119 2.10566 A3 2.04082 0.00003 0.00000 0.00209 0.00209 2.04290 A4 2.10981 0.00005 0.00000 0.00031 0.00031 2.11012 A5 1.72344 0.00000 0.00000 -0.00182 -0.00182 1.72162 A6 1.09814 0.00003 0.00000 -0.00162 -0.00163 1.09652 A7 2.11027 0.00002 0.00000 -0.00031 -0.00031 2.10997 A8 2.10509 0.00001 0.00000 0.00090 0.00090 2.10599 A9 1.71900 -0.00001 0.00000 0.00196 0.00196 1.72096 A10 1.99349 -0.00003 0.00000 -0.00059 -0.00059 1.99290 A11 1.28246 0.00000 0.00000 0.00000 0.00000 1.28246 A12 2.04600 -0.00001 0.00000 -0.00250 -0.00250 2.04351 A13 1.09405 0.00006 0.00000 0.00187 0.00187 1.09592 A14 1.49360 0.00001 0.00000 0.00171 0.00171 1.49531 A15 1.98105 -0.00003 0.00000 0.00473 0.00473 1.98578 A16 1.58199 -0.00007 0.00000 -0.00564 -0.00565 1.57635 A17 1.97959 -0.00003 0.00000 -0.00139 -0.00140 1.97820 A18 2.11120 -0.00002 0.00000 -0.00009 -0.00009 2.11110 A19 2.12463 0.00009 0.00000 0.00130 0.00131 2.12594 A20 1.13733 -0.00004 0.00000 -0.00407 -0.00407 1.13326 A21 1.42707 -0.00011 0.00000 -0.00630 -0.00630 1.42077 A22 2.09691 0.00001 0.00000 -0.00010 -0.00009 2.09682 A23 2.10713 -0.00003 0.00000 -0.00025 -0.00025 2.10688 A24 2.06519 0.00002 0.00000 0.00031 0.00031 2.06549 A25 2.06521 0.00001 0.00000 0.00024 0.00024 2.06545 A26 2.10701 0.00000 0.00000 -0.00004 -0.00005 2.10696 A27 2.09692 -0.00001 0.00000 -0.00017 -0.00017 2.09675 A28 1.57668 -0.00007 0.00000 -0.00034 -0.00035 1.57634 A29 1.98694 -0.00005 0.00000 -0.00075 -0.00075 1.98619 A30 1.49683 0.00000 0.00000 -0.00185 -0.00185 1.49498 A31 2.12355 0.00011 0.00000 0.00211 0.00211 2.12566 A32 2.11113 -0.00003 0.00000 -0.00004 -0.00004 2.11109 A33 1.97949 -0.00004 0.00000 -0.00102 -0.00102 1.97846 A34 1.13257 -0.00001 0.00000 0.00024 0.00024 1.13281 D1 1.56111 0.00003 0.00000 0.00230 0.00230 1.56341 D2 -1.97764 0.00001 0.00000 -0.00076 -0.00076 -1.97840 D3 0.11694 0.00002 0.00000 -0.00254 -0.00254 0.11440 D4 -2.71259 0.00001 0.00000 -0.00160 -0.00160 -2.71419 D5 0.00104 0.00002 0.00000 -0.00172 -0.00172 -0.00068 D6 2.24805 0.00001 0.00000 -0.00274 -0.00274 2.24531 D7 0.00548 -0.00002 0.00000 -0.00504 -0.00504 0.00044 D8 2.71911 -0.00002 0.00000 -0.00516 -0.00516 2.71395 D9 -1.31706 -0.00003 0.00000 -0.00618 -0.00618 -1.32324 D10 1.32545 -0.00001 0.00000 -0.00199 -0.00199 1.32345 D11 -2.24410 -0.00001 0.00000 -0.00212 -0.00211 -2.24622 D12 0.00291 -0.00001 0.00000 -0.00313 -0.00313 -0.00023 D13 -0.25343 -0.00001 0.00000 0.00547 0.00547 -0.24796 D14 2.03520 -0.00004 0.00000 0.00380 0.00380 2.03900 D15 -2.22947 0.00003 0.00000 0.00527 0.00526 -2.22421 D16 -0.24593 0.00000 0.00000 0.00499 0.00500 -0.24092 D17 1.94170 0.00005 0.00000 0.00494 0.00494 1.94664 D18 1.97947 -0.00003 0.00000 -0.00122 -0.00122 1.97825 D19 -1.56322 -0.00001 0.00000 -0.00130 -0.00130 -1.56452 D20 -0.11192 -0.00002 0.00000 -0.00255 -0.00254 -0.11447 D21 -2.04342 0.00004 0.00000 0.00441 0.00441 -2.03901 D22 2.14829 0.00001 0.00000 0.00523 0.00523 2.15353 D23 0.24269 0.00004 0.00000 0.00556 0.00556 0.24825 D24 -1.94984 -0.00004 0.00000 0.00364 0.00364 -1.94620 D25 0.23556 0.00003 0.00000 0.00562 0.00562 0.24118 D26 2.22107 -0.00002 0.00000 0.00358 0.00358 2.22465 D27 0.11137 0.00000 0.00000 -0.00228 -0.00228 0.10909 D28 -0.28383 0.00008 0.00000 -0.00277 -0.00277 -0.28660 D29 1.77908 -0.00002 0.00000 0.00134 0.00134 1.78043 D30 1.38388 0.00005 0.00000 0.00086 0.00086 1.38474 D31 -1.74667 0.00006 0.00000 0.00078 0.00078 -1.74589 D32 -2.14187 0.00014 0.00000 0.00029 0.00029 -2.14158 D33 1.47607 -0.00001 0.00000 -0.00219 -0.00219 1.47388 D34 -1.48379 -0.00001 0.00000 -0.00200 -0.00199 -1.48579 D35 -0.01141 0.00003 0.00000 -0.00079 -0.00079 -0.01220 D36 -2.97127 0.00002 0.00000 -0.00060 -0.00060 -2.97187 D37 -2.74034 -0.00006 0.00000 0.00006 0.00006 -2.74028 D38 0.58298 -0.00006 0.00000 0.00025 0.00025 0.58323 D39 2.96256 0.00000 0.00000 -0.00002 -0.00002 2.96254 D40 0.00006 -0.00001 0.00000 -0.00017 -0.00017 -0.00011 D41 -0.00054 0.00000 0.00000 0.00021 0.00021 -0.00032 D42 -2.96304 -0.00001 0.00000 0.00006 0.00006 -2.96297 D43 1.48387 0.00002 0.00000 0.00164 0.00164 1.48550 D44 -0.58600 0.00010 0.00000 0.00207 0.00207 -0.58392 D45 2.97192 -0.00001 0.00000 -0.00073 -0.00073 2.97119 D46 -1.47539 0.00000 0.00000 0.00145 0.00144 -1.47395 D47 2.73793 0.00008 0.00000 0.00188 0.00188 2.73981 D48 0.01266 -0.00003 0.00000 -0.00092 -0.00092 0.01174 D49 -0.10659 -0.00001 0.00000 -0.00254 -0.00254 -0.10913 D50 1.74821 -0.00007 0.00000 -0.00222 -0.00222 1.74599 D51 -1.78092 0.00004 0.00000 0.00053 0.00053 -1.78039 Item Value Threshold Converged? Maximum Force 0.000402 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.012009 0.001800 NO RMS Displacement 0.003046 0.001200 NO Predicted change in Energy=-3.568217D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.547235 1.224968 -1.638573 2 1 0 1.769344 0.680193 -2.159584 3 1 0 3.454588 0.657066 -1.476199 4 6 0 2.566989 2.606564 -1.648366 5 1 0 3.490513 3.150465 -1.494237 6 1 0 1.805324 3.166277 -2.177674 7 6 0 1.798377 0.528755 0.211901 8 1 0 1.784845 -0.542646 0.061888 9 1 0 2.718365 0.888458 0.662219 10 6 0 0.624611 1.250750 0.280048 11 1 0 -0.335119 0.746301 0.171251 12 6 0 0.644717 2.661589 0.270688 13 1 0 -0.300263 3.191645 0.154715 14 6 0 1.838540 3.348991 0.193321 15 1 0 2.747737 2.969345 0.649307 16 1 0 1.855439 4.418157 0.028487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083212 0.000000 3 H 1.082666 1.818680 0.000000 4 C 1.381772 2.146739 2.148956 0.000000 5 H 2.148987 3.083400 2.493723 1.082811 0.000000 6 H 2.147031 2.486410 3.083549 1.083318 1.818569 7 C 2.114179 2.376493 2.368370 2.892861 3.556345 8 H 2.568515 2.535846 2.567696 3.668003 4.355445 9 H 2.331559 2.984391 2.273411 2.883333 3.219191 10 C 2.716294 2.754588 3.383139 3.054480 3.869160 11 H 3.436940 3.141008 4.133272 3.897925 4.815529 12 C 3.054297 3.331207 3.868475 2.716786 3.384156 13 H 3.897685 3.993325 4.814860 3.437232 4.134093 14 C 2.893018 3.558572 3.556032 2.115099 2.369868 15 H 2.883998 3.753310 3.219324 2.333148 2.275807 16 H 3.667987 4.332141 4.355130 2.569048 2.568890 6 7 8 9 10 6 H 0.000000 7 C 3.559022 0.000000 8 H 4.332686 1.081937 0.000000 9 H 3.753278 1.085610 1.811054 0.000000 10 C 3.332225 1.379727 2.147093 2.158962 0.000000 11 H 3.994400 2.144945 2.483464 3.095970 1.089674 12 C 2.756119 2.425566 3.407435 2.756322 1.411013 13 H 3.142321 3.390950 4.277993 3.830711 2.153642 14 C 2.378256 2.820583 3.894226 2.654841 2.425646 15 H 2.986426 2.655012 3.688673 2.081135 2.756372 16 H 2.537097 3.894142 4.961418 3.688501 3.407446 11 12 13 14 15 11 H 0.000000 12 C 2.153670 0.000000 13 H 2.445648 1.089677 0.000000 14 C 3.391058 1.379754 2.144931 0.000000 15 H 3.830726 2.158880 3.095859 1.085676 0.000000 16 H 4.278020 2.147101 2.483409 1.081930 1.811262 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.456293 -0.690475 -0.253907 2 1 0 1.292547 -1.242842 -1.171199 3 1 0 1.983642 -1.246268 0.511053 4 6 0 1.456218 0.691297 -0.254244 5 1 0 1.983958 1.247455 0.510386 6 1 0 1.293050 1.243568 -1.171823 7 6 0 -0.379039 -1.410333 0.509713 8 1 0 -0.265137 -2.480749 0.400972 9 1 0 -0.062584 -1.040462 1.480074 10 6 0 -1.259778 -0.705935 -0.285127 11 1 0 -1.845830 -1.223487 -1.044121 12 6 0 -1.260358 0.705078 -0.285072 13 1 0 -1.846607 1.222161 -1.044237 14 6 0 -0.380312 1.410249 0.509896 15 1 0 -0.064276 1.040672 1.480580 16 1 0 -0.266900 2.480669 0.400755 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3989417 3.8668946 2.4559459 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 144.0497534498 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: "\\icnas1.cc.ic.ac.uk\mas314\!THIS IS COMPUTATIONJAL TRANSITON SRUXHTERIER\Exercise1\Molecule_PM6_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000058 0.000106 -0.000860 Ang= 0.10 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) = 0.112860480408 A.U. after 12 cycles NFock= 11 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 -0.000030683 0.000063277 -0.000019859 2 1 -0.000033199 -0.000036951 -0.000063002 3 1 0.000071519 -0.000034358 -0.000023555 4 6 0.000057875 0.000017905 -0.000014626 5 1 -0.000010341 0.000005186 0.000028662 6 1 -0.000027215 -0.000016369 0.000040029 7 6 0.000077736 -0.000037590 -0.000025407 8 1 -0.000014880 -0.000008215 0.000005280 9 1 -0.000069692 0.000016351 0.000064510 10 6 -0.000014914 -0.000050535 0.000066267 11 1 -0.000001385 -0.000002413 0.000000583 12 6 0.000014604 0.000086951 0.000013747 13 1 -0.000003767 0.000002854 0.000000994 14 6 0.000067761 -0.000007323 -0.000064714 15 1 -0.000081209 0.000002586 -0.000022741 16 1 -0.000002210 -0.000001357 0.000013830 ------------------------------------------------------------------- Cartesian Forces: Max 0.000086951 RMS 0.000039553 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000075517 RMS 0.000018094 Search for a saddle point. Step number 23 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 12 13 14 15 16 17 18 19 20 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.10987 0.00178 0.00705 0.00999 0.01364 Eigenvalues --- 0.01609 0.01713 0.01881 0.01958 0.02235 Eigenvalues --- 0.02334 0.02499 0.02596 0.03341 0.04123 Eigenvalues --- 0.04667 0.05367 0.06171 0.06398 0.06475 Eigenvalues --- 0.06988 0.07599 0.08159 0.08579 0.11022 Eigenvalues --- 0.11324 0.12440 0.13618 0.17452 0.18943 Eigenvalues --- 0.21846 0.23431 0.25378 0.26354 0.27441 Eigenvalues --- 0.27652 0.27883 0.29078 0.38466 0.69742 Eigenvalues --- 0.70087 0.77182 Eigenvectors required to have negative eigenvalues: R10 R5 R9 D8 R4 1 -0.25327 -0.23203 -0.22876 -0.22013 -0.21591 R15 A34 A29 A12 A13 1 -0.19518 -0.19415 0.19274 0.18656 -0.18384 RFO step: Lambda0=2.633716176D-09 Lambda=-6.45081417D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00108739 RMS(Int)= 0.00000127 Iteration 2 RMS(Cart)= 0.00000135 RMS(Int)= 0.00000064 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04697 0.00005 0.00000 0.00021 0.00021 2.04719 R2 2.04594 0.00006 0.00000 0.00058 0.00058 2.04652 R3 2.61117 0.00002 0.00000 -0.00004 -0.00004 2.61113 R4 4.40601 0.00002 0.00000 0.00284 0.00284 4.40885 R5 4.49092 0.00005 0.00000 0.00016 0.00016 4.49108 R6 4.29612 0.00004 0.00000 0.00549 0.00550 4.30162 R7 2.04622 0.00000 0.00000 -0.00009 -0.00009 2.04613 R8 2.04718 0.00000 0.00000 0.00021 0.00021 2.04738 R9 4.40901 -0.00003 0.00000 0.00048 0.00048 4.40949 R10 4.49425 -0.00002 0.00000 -0.00189 -0.00189 4.49237 R11 2.04457 0.00001 0.00000 -0.00004 -0.00004 2.04452 R12 2.05151 -0.00003 0.00000 -0.00017 -0.00017 2.05133 R13 2.60731 0.00003 0.00000 0.00010 0.00010 2.60740 R14 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R15 2.66643 0.00008 0.00000 0.00038 0.00038 2.66681 R16 2.05919 0.00000 0.00000 -0.00001 -0.00001 2.05918 R17 2.60736 -0.00001 0.00000 -0.00004 -0.00004 2.60732 R18 2.05163 -0.00006 0.00000 -0.00041 -0.00041 2.05122 R19 2.04455 0.00000 0.00000 -0.00006 -0.00006 2.04449 A1 1.99345 0.00000 0.00000 -0.00007 -0.00007 1.99337 A2 2.10566 0.00002 0.00000 0.00013 0.00013 2.10578 A3 2.04290 -0.00001 0.00000 0.00037 0.00037 2.04327 A4 2.11012 -0.00001 0.00000 -0.00005 -0.00005 2.11007 A5 1.72162 0.00000 0.00000 -0.00153 -0.00153 1.72009 A6 1.09652 -0.00001 0.00000 -0.00038 -0.00038 1.09614 A7 2.10997 0.00000 0.00000 0.00019 0.00019 2.11016 A8 2.10599 0.00000 0.00000 -0.00028 -0.00028 2.10571 A9 1.72096 0.00001 0.00000 0.00105 0.00104 1.72200 A10 1.99290 0.00001 0.00000 0.00049 0.00049 1.99339 A11 1.28246 -0.00001 0.00000 -0.00027 -0.00027 1.28219 A12 2.04351 -0.00002 0.00000 -0.00166 -0.00166 2.04184 A13 1.09592 0.00000 0.00000 0.00117 0.00117 1.09709 A14 1.49531 0.00000 0.00000 0.00063 0.00063 1.49595 A15 1.98578 0.00001 0.00000 0.00223 0.00223 1.98801 A16 1.57635 0.00002 0.00000 -0.00106 -0.00106 1.57528 A17 1.97820 0.00002 0.00000 0.00072 0.00072 1.97892 A18 2.11110 0.00001 0.00000 0.00002 0.00002 2.11112 A19 2.12594 -0.00004 0.00000 -0.00135 -0.00135 2.12458 A20 1.13326 0.00001 0.00000 -0.00153 -0.00153 1.13172 A21 1.42077 0.00002 0.00000 -0.00265 -0.00265 1.41812 A22 2.09682 0.00000 0.00000 0.00007 0.00007 2.09689 A23 2.10688 0.00000 0.00000 0.00001 0.00001 2.10689 A24 2.06549 0.00000 0.00000 -0.00012 -0.00012 2.06538 A25 2.06545 0.00000 0.00000 -0.00008 -0.00008 2.06536 A26 2.10696 0.00000 0.00000 -0.00009 -0.00009 2.10688 A27 2.09675 0.00000 0.00000 0.00015 0.00015 2.09690 A28 1.57634 0.00002 0.00000 0.00070 0.00070 1.57704 A29 1.98619 0.00001 0.00000 0.00020 0.00020 1.98639 A30 1.49498 0.00000 0.00000 -0.00012 -0.00012 1.49485 A31 2.12566 -0.00001 0.00000 -0.00077 -0.00077 2.12489 A32 2.11109 0.00000 0.00000 0.00000 0.00000 2.11108 A33 1.97846 0.00001 0.00000 0.00048 0.00048 1.97894 A34 1.13281 0.00001 0.00000 0.00016 0.00016 1.13296 D1 1.56341 0.00000 0.00000 0.00014 0.00014 1.56355 D2 -1.97840 0.00000 0.00000 0.00014 0.00014 -1.97825 D3 0.11440 -0.00001 0.00000 -0.00166 -0.00166 0.11275 D4 -2.71419 -0.00001 0.00000 -0.00191 -0.00191 -2.71610 D5 -0.00068 0.00000 0.00000 -0.00069 -0.00069 -0.00137 D6 2.24531 -0.00001 0.00000 -0.00219 -0.00219 2.24312 D7 0.00044 -0.00001 0.00000 -0.00191 -0.00191 -0.00147 D8 2.71395 0.00001 0.00000 -0.00069 -0.00069 2.71326 D9 -1.32324 0.00000 0.00000 -0.00219 -0.00219 -1.32544 D10 1.32345 0.00000 0.00000 -0.00114 -0.00114 1.32232 D11 -2.24622 0.00001 0.00000 0.00008 0.00008 -2.24614 D12 -0.00023 0.00000 0.00000 -0.00143 -0.00142 -0.00165 D13 -0.24796 0.00001 0.00000 0.00349 0.00349 -0.24447 D14 2.03900 0.00002 0.00000 0.00265 0.00265 2.04166 D15 -2.22421 -0.00002 0.00000 0.00185 0.00185 -2.22236 D16 -0.24092 0.00000 0.00000 0.00317 0.00317 -0.23775 D17 1.94664 -0.00002 0.00000 0.00177 0.00177 1.94840 D18 1.97825 0.00001 0.00000 -0.00053 -0.00053 1.97772 D19 -1.56452 0.00002 0.00000 0.00055 0.00055 -1.56397 D20 -0.11447 0.00001 0.00000 -0.00020 -0.00020 -0.11466 D21 -2.03901 -0.00001 0.00000 0.00111 0.00111 -2.03790 D22 2.15353 -0.00001 0.00000 0.00117 0.00117 2.15470 D23 0.24825 -0.00002 0.00000 0.00051 0.00051 0.24876 D24 -1.94620 -0.00001 0.00000 0.00116 0.00116 -1.94504 D25 0.24118 -0.00001 0.00000 0.00072 0.00072 0.24190 D26 2.22465 0.00000 0.00000 0.00122 0.00122 2.22587 D27 0.10909 0.00000 0.00000 -0.00142 -0.00142 0.10767 D28 -0.28660 -0.00001 0.00000 -0.00217 -0.00217 -0.28877 D29 1.78043 0.00001 0.00000 0.00076 0.00076 1.78119 D30 1.38474 0.00000 0.00000 0.00000 0.00001 1.38475 D31 -1.74589 -0.00001 0.00000 -0.00086 -0.00086 -1.74675 D32 -2.14158 -0.00002 0.00000 -0.00161 -0.00161 -2.14319 D33 1.47388 0.00000 0.00000 -0.00042 -0.00042 1.47347 D34 -1.48579 0.00002 0.00000 -0.00020 -0.00020 -1.48599 D35 -0.01220 -0.00001 0.00000 -0.00052 -0.00052 -0.01272 D36 -2.97187 0.00000 0.00000 -0.00030 -0.00030 -2.97217 D37 -2.74028 0.00001 0.00000 0.00110 0.00110 -2.73918 D38 0.58323 0.00003 0.00000 0.00132 0.00132 0.58455 D39 2.96254 -0.00001 0.00000 -0.00035 -0.00035 2.96219 D40 -0.00011 -0.00001 0.00000 -0.00024 -0.00025 -0.00035 D41 -0.00032 0.00000 0.00000 -0.00016 -0.00016 -0.00048 D42 -2.96297 0.00000 0.00000 -0.00005 -0.00005 -2.96303 D43 1.48550 -0.00001 0.00000 -0.00010 -0.00010 1.48540 D44 -0.58392 -0.00002 0.00000 -0.00057 -0.00057 -0.58450 D45 2.97119 0.00001 0.00000 0.00017 0.00017 2.97136 D46 -1.47395 0.00000 0.00000 0.00003 0.00003 -1.47392 D47 2.73981 -0.00002 0.00000 -0.00044 -0.00044 2.73937 D48 0.01174 0.00001 0.00000 0.00030 0.00030 0.01204 D49 -0.10913 0.00001 0.00000 -0.00038 -0.00038 -0.10951 D50 1.74599 0.00002 0.00000 0.00021 0.00021 1.74620 D51 -1.78039 -0.00001 0.00000 -0.00056 -0.00056 -1.78095 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.004011 0.001800 NO RMS Displacement 0.001088 0.001200 YES Predicted change in Energy=-3.213888D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.546425 1.224698 -1.639248 2 1 0 1.767221 0.681090 -2.159752 3 1 0 3.453502 0.655394 -1.478195 4 6 0 2.567968 2.606249 -1.648184 5 1 0 3.491927 3.149023 -1.493018 6 1 0 1.806597 3.167075 -2.176962 7 6 0 1.799256 0.529053 0.211739 8 1 0 1.786192 -0.542391 0.062146 9 1 0 2.718116 0.889844 0.663269 10 6 0 0.625131 1.250545 0.280060 11 1 0 -0.334421 0.745741 0.171351 12 6 0 0.644572 2.661592 0.270515 13 1 0 -0.300682 3.191101 0.154351 14 6 0 1.838114 3.349432 0.193082 15 1 0 2.746728 2.969857 0.649770 16 1 0 1.854596 4.418575 0.028267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083325 0.000000 3 H 1.082974 1.818990 0.000000 4 C 1.381748 2.146890 2.149163 0.000000 5 H 2.149043 3.083802 2.493969 1.082765 0.000000 6 H 2.146931 2.486357 3.083685 1.083429 1.818913 7 C 2.113844 2.376576 2.368200 2.892227 3.554655 8 H 2.568131 2.536552 2.566567 3.667470 4.353689 9 H 2.333064 2.986173 2.276319 2.882951 3.217491 10 C 2.715839 2.753422 3.383097 3.054615 3.868662 11 H 3.436124 3.139287 4.132497 3.898213 4.815271 12 C 3.054325 3.330004 3.869484 2.717337 3.384533 13 H 3.897404 3.991423 4.815487 3.438072 4.135152 14 C 2.893723 3.558216 3.558157 2.115483 2.370273 15 H 2.885361 3.753839 3.222500 2.333401 2.275733 16 H 3.668799 4.331727 4.357460 2.569808 2.570393 6 7 8 9 10 6 H 0.000000 7 C 3.558807 0.000000 8 H 4.332916 1.081916 0.000000 9 H 3.752807 1.085519 1.811388 0.000000 10 C 3.332552 1.379778 2.147130 2.158133 0.000000 11 H 3.995171 2.145033 2.483588 3.095276 1.089672 12 C 2.756076 2.425793 3.407671 2.755527 1.411214 13 H 3.142645 3.391097 4.278144 3.829873 2.153763 14 C 2.377258 2.820708 3.894371 2.654251 2.425741 15 H 2.985491 2.654637 3.688336 2.080254 2.755702 16 H 2.536058 3.894241 4.961554 3.687932 3.407551 11 12 13 14 15 11 H 0.000000 12 C 2.153776 0.000000 13 H 2.445653 1.089670 0.000000 14 C 3.391104 1.379732 2.144998 0.000000 15 H 3.830021 2.158222 3.095335 1.085458 0.000000 16 H 4.278082 2.147052 2.483509 1.081899 1.811339 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 1.458176 -0.686336 -0.254750 2 1 0 1.294909 -1.238114 -1.172616 3 1 0 1.987904 -1.241870 0.509188 4 6 0 1.454540 0.695407 -0.253296 5 1 0 1.980087 1.252085 0.512400 6 1 0 1.289601 1.248236 -1.170353 7 6 0 -0.374239 -1.411131 0.510275 8 1 0 -0.257043 -2.481241 0.402242 9 1 0 -0.060691 -1.039181 1.480683 10 6 0 -1.257394 -0.709974 -0.284838 11 1 0 -1.841718 -1.229704 -1.043674 12 6 0 -1.262600 0.701230 -0.285475 13 1 0 -1.850379 1.215933 -1.045065 14 6 0 -0.384947 1.409556 0.509295 15 1 0 -0.068806 1.041057 1.480111 16 1 0 -0.275081 2.480280 0.399815 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3986436 3.8668414 2.4558628 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 144.0483633111 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: "\\icnas1.cc.ic.ac.uk\mas314\!THIS IS COMPUTATIONJAL TRANSITON SRUXHTERIER\Exercise1\Molecule_PM6_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000068 0.000036 -0.001522 Ang= 0.17 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) = 0.112860461114 A.U. after 11 cycles NFock= 10 Conv=0.48D-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 0.000077816 -0.000046429 0.000068895 2 1 0.000023637 0.000001522 -0.000057161 3 1 -0.000057460 0.000041954 -0.000031499 4 6 -0.000056548 0.000035110 -0.000026213 5 1 -0.000007227 0.000006567 0.000000506 6 1 0.000040610 -0.000021359 0.000036434 7 6 -0.000036059 0.000030038 0.000047195 8 1 0.000009442 -0.000003176 -0.000005073 9 1 0.000061321 -0.000020745 -0.000008423 10 6 -0.000079799 0.000102811 0.000024969 11 1 0.000003950 0.000003502 -0.000005243 12 6 -0.000022766 -0.000102625 -0.000021364 13 1 0.000000739 -0.000001673 0.000001544 14 6 -0.000041655 -0.000025602 0.000005122 15 1 0.000063007 0.000001601 -0.000016858 16 1 0.000020991 -0.000001495 -0.000012831 ------------------------------------------------------------------- Cartesian Forces: Max 0.000102811 RMS 0.000039977 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000100146 RMS 0.000019054 Search for a saddle point. Step number 24 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 12 13 14 15 16 17 18 19 20 21 22 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.11024 0.00199 0.00683 0.00996 0.01388 Eigenvalues --- 0.01607 0.01700 0.01877 0.01944 0.02247 Eigenvalues --- 0.02335 0.02513 0.02638 0.03347 0.04115 Eigenvalues --- 0.04693 0.05424 0.06162 0.06393 0.06482 Eigenvalues --- 0.06995 0.07598 0.08148 0.08624 0.11024 Eigenvalues --- 0.11323 0.12465 0.13627 0.17444 0.19044 Eigenvalues --- 0.21953 0.23445 0.25375 0.26361 0.27441 Eigenvalues --- 0.27655 0.27884 0.29075 0.38623 0.69761 Eigenvalues --- 0.70101 0.77200 Eigenvectors required to have negative eigenvalues: R10 R9 R5 D8 R4 1 0.26032 0.23037 0.22813 0.22371 0.21265 R15 A34 A29 D11 A12 1 0.19517 0.19450 -0.19301 0.18478 -0.18312 RFO step: Lambda0=8.433533934D-09 Lambda=-3.99354015D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00082615 RMS(Int)= 0.00000065 Iteration 2 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04719 0.00000 0.00000 -0.00004 -0.00004 2.04715 R2 2.04652 -0.00007 0.00000 -0.00026 -0.00026 2.04626 R3 2.61113 -0.00001 0.00000 0.00001 0.00001 2.61114 R4 4.40885 0.00000 0.00000 -0.00124 -0.00124 4.40761 R5 4.49108 0.00003 0.00000 0.00031 0.00031 4.49139 R6 4.30162 0.00000 0.00000 -0.00241 -0.00241 4.29921 R7 2.04613 0.00000 0.00000 0.00003 0.00003 2.04616 R8 2.04738 -0.00005 0.00000 -0.00011 -0.00011 2.04728 R9 4.40949 -0.00001 0.00000 -0.00002 -0.00002 4.40946 R10 4.49237 -0.00002 0.00000 0.00158 0.00158 4.49395 R11 2.04452 0.00000 0.00000 0.00003 0.00003 2.04456 R12 2.05133 0.00004 0.00000 0.00004 0.00004 2.05137 R13 2.60740 0.00005 0.00000 0.00000 0.00000 2.60740 R14 2.05918 0.00000 0.00000 -0.00001 -0.00001 2.05918 R15 2.66681 -0.00010 0.00000 -0.00018 -0.00018 2.66663 R16 2.05918 0.00000 0.00000 0.00001 0.00001 2.05918 R17 2.60732 0.00003 0.00000 0.00003 0.00003 2.60734 R18 2.05122 0.00003 0.00000 0.00020 0.00020 2.05142 R19 2.04449 0.00000 0.00000 0.00002 0.00002 2.04451 A1 1.99337 0.00000 0.00000 -0.00009 -0.00009 1.99328 A2 2.10578 -0.00001 0.00000 -0.00004 -0.00004 2.10574 A3 2.04327 0.00001 0.00000 -0.00013 -0.00014 2.04313 A4 2.11007 0.00001 0.00000 -0.00004 -0.00004 2.11003 A5 1.72009 0.00000 0.00000 0.00099 0.00099 1.72108 A6 1.09614 0.00000 0.00000 0.00006 0.00006 1.09620 A7 2.11016 0.00000 0.00000 0.00001 0.00001 2.11017 A8 2.10571 0.00001 0.00000 0.00004 0.00004 2.10575 A9 1.72200 -0.00002 0.00000 -0.00077 -0.00077 1.72123 A10 1.99339 -0.00001 0.00000 -0.00017 -0.00017 1.99323 A11 1.28219 -0.00001 0.00000 -0.00005 -0.00005 1.28214 A12 2.04184 0.00002 0.00000 0.00113 0.00113 2.04297 A13 1.09709 0.00000 0.00000 -0.00077 -0.00077 1.09632 A14 1.49595 0.00000 0.00000 -0.00067 -0.00067 1.49528 A15 1.98801 -0.00002 0.00000 -0.00115 -0.00115 1.98686 A16 1.57528 0.00001 0.00000 0.00110 0.00110 1.57638 A17 1.97892 -0.00001 0.00000 -0.00033 -0.00033 1.97859 A18 2.11112 0.00000 0.00000 -0.00006 -0.00006 2.11106 A19 2.12458 0.00002 0.00000 0.00060 0.00060 2.12518 A20 1.13172 0.00001 0.00000 0.00073 0.00073 1.13245 A21 1.41812 0.00000 0.00000 0.00150 0.00150 1.41962 A22 2.09689 0.00001 0.00000 -0.00004 -0.00004 2.09685 A23 2.10689 -0.00003 0.00000 -0.00003 -0.00003 2.10686 A24 2.06538 0.00001 0.00000 0.00006 0.00006 2.06544 A25 2.06536 0.00000 0.00000 0.00006 0.00006 2.06542 A26 2.10688 0.00001 0.00000 0.00001 0.00001 2.10688 A27 2.09690 0.00000 0.00000 -0.00006 -0.00006 2.09685 A28 1.57704 0.00001 0.00000 -0.00051 -0.00051 1.57652 A29 1.98639 -0.00001 0.00000 -0.00009 -0.00009 1.98630 A30 1.49485 -0.00001 0.00000 0.00029 0.00029 1.49514 A31 2.12489 0.00002 0.00000 0.00032 0.00032 2.12521 A32 2.11108 0.00000 0.00000 0.00006 0.00006 2.11114 A33 1.97894 -0.00002 0.00000 -0.00024 -0.00024 1.97870 A34 1.13296 -0.00001 0.00000 -0.00007 -0.00007 1.13289 D1 1.56355 0.00002 0.00000 0.00032 0.00032 1.56387 D2 -1.97825 0.00001 0.00000 -0.00014 -0.00014 -1.97839 D3 0.11275 0.00001 0.00000 0.00116 0.00116 0.11391 D4 -2.71610 0.00001 0.00000 0.00131 0.00131 -2.71479 D5 -0.00137 0.00001 0.00000 0.00095 0.00095 -0.00042 D6 2.24312 0.00002 0.00000 0.00181 0.00181 2.24493 D7 -0.00147 -0.00001 0.00000 0.00081 0.00081 -0.00066 D8 2.71326 -0.00001 0.00000 0.00045 0.00045 2.71371 D9 -1.32544 0.00001 0.00000 0.00131 0.00131 -1.32413 D10 1.32232 0.00000 0.00000 0.00065 0.00065 1.32296 D11 -2.24614 0.00000 0.00000 0.00029 0.00029 -2.24585 D12 -0.00165 0.00002 0.00000 0.00115 0.00115 -0.00050 D13 -0.24447 -0.00001 0.00000 -0.00249 -0.00249 -0.24697 D14 2.04166 -0.00003 0.00000 -0.00184 -0.00184 2.03982 D15 -2.22236 0.00001 0.00000 -0.00152 -0.00152 -2.22388 D16 -0.23775 -0.00001 0.00000 -0.00231 -0.00230 -0.24006 D17 1.94840 0.00001 0.00000 -0.00139 -0.00139 1.94701 D18 1.97772 -0.00001 0.00000 0.00038 0.00038 1.97810 D19 -1.56397 0.00000 0.00000 0.00008 0.00008 -1.56389 D20 -0.11466 -0.00001 0.00000 0.00039 0.00039 -0.11427 D21 -2.03790 0.00000 0.00000 -0.00105 -0.00105 -2.03895 D22 2.15470 -0.00001 0.00000 -0.00125 -0.00125 2.15345 D23 0.24876 0.00001 0.00000 -0.00089 -0.00089 0.24787 D24 -1.94504 -0.00002 0.00000 -0.00107 -0.00107 -1.94611 D25 0.24190 0.00001 0.00000 -0.00101 -0.00101 0.24089 D26 2.22587 -0.00002 0.00000 -0.00116 -0.00116 2.22471 D27 0.10767 0.00000 0.00000 0.00102 0.00102 0.10869 D28 -0.28877 0.00002 0.00000 0.00160 0.00160 -0.28717 D29 1.78119 -0.00002 0.00000 -0.00048 -0.00048 1.78070 D30 1.38475 0.00000 0.00000 0.00009 0.00010 1.38484 D31 -1.74675 -0.00001 0.00000 0.00005 0.00005 -1.74669 D32 -2.14319 0.00001 0.00000 0.00063 0.00063 -2.14256 D33 1.47347 0.00000 0.00000 0.00012 0.00012 1.47358 D34 -1.48599 0.00001 0.00000 0.00013 0.00013 -1.48586 D35 -0.01272 0.00000 0.00000 0.00023 0.00023 -0.01249 D36 -2.97217 0.00000 0.00000 0.00024 0.00024 -2.97193 D37 -2.73918 -0.00001 0.00000 -0.00030 -0.00030 -2.73948 D38 0.58455 -0.00001 0.00000 -0.00030 -0.00030 0.58426 D39 2.96219 0.00000 0.00000 0.00024 0.00024 2.96243 D40 -0.00035 0.00000 0.00000 0.00018 0.00018 -0.00017 D41 -0.00048 0.00001 0.00000 0.00026 0.00026 -0.00022 D42 -2.96303 0.00000 0.00000 0.00020 0.00020 -2.96283 D43 1.48540 0.00001 0.00000 -0.00014 -0.00014 1.48526 D44 -0.58450 0.00001 0.00000 0.00022 0.00022 -0.58428 D45 2.97136 0.00000 0.00000 -0.00011 -0.00011 2.97125 D46 -1.47392 0.00000 0.00000 -0.00021 -0.00021 -1.47414 D47 2.73937 0.00001 0.00000 0.00015 0.00015 2.73951 D48 0.01204 0.00000 0.00000 -0.00018 -0.00018 0.01186 D49 -0.10951 0.00000 0.00000 0.00050 0.00050 -0.10901 D50 1.74620 0.00002 0.00000 -0.00005 -0.00005 1.74615 D51 -1.78095 0.00003 0.00000 0.00031 0.00031 -1.78064 Item Value Threshold Converged? Maximum Force 0.000100 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.003438 0.001800 NO RMS Displacement 0.000826 0.001200 YES Predicted change in Energy=-1.954635D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.547128 1.224779 -1.638887 2 1 0 1.769041 0.680199 -2.160000 3 1 0 3.454578 0.656563 -1.477032 4 6 0 2.567305 2.606354 -1.648452 5 1 0 3.490768 3.150124 -1.493712 6 1 0 1.805526 3.166196 -2.177570 7 6 0 1.798647 0.528928 0.211735 8 1 0 1.785198 -0.542478 0.061770 9 1 0 2.718006 0.888978 0.662888 10 6 0 0.624741 1.250768 0.280152 11 1 0 -0.334943 0.746240 0.171359 12 6 0 0.644654 2.661715 0.270800 13 1 0 -0.300421 3.191618 0.154935 14 6 0 1.838422 3.349177 0.193249 15 1 0 2.747301 2.969384 0.649484 16 1 0 1.855293 4.418333 0.028474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083303 0.000000 3 H 1.082835 1.818802 0.000000 4 C 1.381756 2.146854 2.149028 0.000000 5 H 2.149067 3.083637 2.493879 1.082781 0.000000 6 H 2.146917 2.486327 3.083567 1.083373 1.818780 7 C 2.114056 2.376739 2.368614 2.892548 3.555629 8 H 2.568262 2.536033 2.567575 3.667655 4.354745 9 H 2.332409 2.985435 2.275042 2.883468 3.218830 10 C 2.716423 2.754871 3.383601 3.054617 3.868883 11 H 3.436906 3.141074 4.133486 3.898049 4.815308 12 C 3.054684 3.331582 3.869266 2.717201 3.384141 13 H 3.898049 3.993598 4.815583 3.437818 4.134353 14 C 2.893450 3.558938 3.556960 2.115400 2.369748 15 H 2.884503 3.753740 3.220474 2.333387 2.275675 16 H 3.668448 4.332493 4.356050 2.569495 2.569081 6 7 8 9 10 6 H 0.000000 7 C 3.558653 0.000000 8 H 4.332357 1.081934 0.000000 9 H 3.753205 1.085540 1.811226 0.000000 10 C 3.332193 1.379779 2.147111 2.158504 0.000000 11 H 3.994404 2.145009 2.483506 3.095557 1.089669 12 C 2.756200 2.425689 3.407548 2.755924 1.411118 13 H 3.142648 3.391052 4.278079 3.830283 2.153718 14 C 2.378097 2.820590 3.894239 2.654582 2.425674 15 H 2.986286 2.654693 3.688391 2.080656 2.755959 16 H 2.537114 3.894132 4.961418 3.688238 3.407501 11 12 13 14 15 11 H 0.000000 12 C 2.153727 0.000000 13 H 2.445677 1.089674 0.000000 14 C 3.391059 1.379747 2.144981 0.000000 15 H 3.830301 2.158516 3.095574 1.085566 0.000000 16 H 4.278062 2.147109 2.483531 1.081910 1.811294 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 1.458007 -0.687297 -0.254030 2 1 0 1.295564 -1.239907 -1.171515 3 1 0 1.987026 -1.242121 0.510720 4 6 0 1.454847 0.694455 -0.253991 5 1 0 1.980745 1.251751 0.511037 6 1 0 1.290257 1.246414 -1.171568 7 6 0 -0.375559 -1.411015 0.509841 8 1 0 -0.259130 -2.481173 0.401270 9 1 0 -0.061097 -1.040017 1.480341 10 6 0 -1.258153 -0.708879 -0.285032 11 1 0 -1.842899 -1.227919 -1.044010 12 6 0 -1.262163 0.702233 -0.285196 13 1 0 -1.849687 1.217748 -1.044438 14 6 0 -0.383741 1.409563 0.509638 15 1 0 -0.067330 1.040629 1.480321 16 1 0 -0.272874 2.480226 0.400461 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3989579 3.8663528 2.4556990 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 144.0469554861 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: "\\icnas1.cc.ic.ac.uk\mas314\!THIS IS COMPUTATIONJAL TRANSITON SRUXHTERIER\Exercise1\Molecule_PM6_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000027 -0.000006 0.000366 Ang= -0.04 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) = 0.112860251773 A.U. after 11 cycles NFock= 10 Conv=0.23D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000026634 0.000002585 0.000006657 2 1 -0.000004409 -0.000005959 -0.000032374 3 1 -0.000003603 0.000003303 -0.000011345 4 6 -0.000011375 0.000019773 -0.000006413 5 1 -0.000004041 0.000001973 0.000004615 6 1 0.000007852 -0.000010007 0.000045208 7 6 -0.000008720 -0.000006685 0.000012240 8 1 -0.000000163 -0.000002193 -0.000000447 9 1 0.000010724 0.000002820 0.000019891 10 6 -0.000021769 0.000018121 0.000021398 11 1 0.000001010 0.000000345 -0.000001058 12 6 0.000008252 -0.000007040 -0.000012123 13 1 -0.000000255 -0.000000204 -0.000000826 14 6 -0.000000722 -0.000017199 -0.000020115 15 1 -0.000004984 0.000002539 -0.000024749 16 1 0.000005570 -0.000002172 -0.000000560 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045208 RMS 0.000013329 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026603 RMS 0.000006444 Search for a saddle point. Step number 25 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 12 13 14 15 16 17 18 19 20 21 22 23 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.11017 0.00290 0.00703 0.00998 0.01374 Eigenvalues --- 0.01604 0.01680 0.01869 0.01915 0.02248 Eigenvalues --- 0.02303 0.02508 0.02670 0.03324 0.04112 Eigenvalues --- 0.04757 0.05452 0.06122 0.06379 0.06493 Eigenvalues --- 0.06970 0.07476 0.08123 0.08594 0.11029 Eigenvalues --- 0.11322 0.12414 0.13635 0.17431 0.19125 Eigenvalues --- 0.21991 0.23443 0.25328 0.26365 0.27439 Eigenvalues --- 0.27656 0.27885 0.29016 0.38713 0.69741 Eigenvalues --- 0.70094 0.77208 Eigenvectors required to have negative eigenvalues: R10 R9 R5 D8 R4 1 0.25566 0.23008 0.22779 0.22435 0.21049 R15 A34 A29 A12 A15 1 0.19491 0.19266 -0.19080 -0.18412 -0.18207 RFO step: Lambda0=2.342593966D-10 Lambda=-3.39365728D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00007721 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04715 0.00002 0.00000 0.00001 0.00001 2.04716 R2 2.04626 -0.00001 0.00000 -0.00005 -0.00005 2.04622 R3 2.61114 0.00000 0.00000 -0.00001 -0.00001 2.61113 R4 4.40761 0.00001 0.00000 0.00018 0.00018 4.40780 R5 4.49139 0.00002 0.00000 0.00031 0.00031 4.49169 R6 4.29921 0.00001 0.00000 0.00042 0.00042 4.29962 R7 2.04616 0.00000 0.00000 0.00000 0.00000 2.04616 R8 2.04728 -0.00002 0.00000 -0.00004 -0.00004 2.04724 R9 4.40946 -0.00002 0.00000 -0.00007 -0.00007 4.40939 R10 4.49395 -0.00003 0.00000 -0.00019 -0.00019 4.49376 R11 2.04456 0.00000 0.00000 0.00000 0.00000 2.04456 R12 2.05137 0.00002 0.00000 0.00002 0.00002 2.05139 R13 2.60740 0.00001 0.00000 0.00000 0.00000 2.60741 R14 2.05918 0.00000 0.00000 0.00000 0.00000 2.05917 R15 2.66663 -0.00001 0.00000 -0.00003 -0.00003 2.66660 R16 2.05918 0.00000 0.00000 0.00000 0.00000 2.05919 R17 2.60734 0.00000 0.00000 0.00001 0.00001 2.60735 R18 2.05142 -0.00001 0.00000 0.00002 0.00002 2.05145 R19 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 A1 1.99328 0.00000 0.00000 -0.00007 -0.00007 1.99321 A2 2.10574 0.00000 0.00000 -0.00004 -0.00004 2.10571 A3 2.04313 0.00000 0.00000 0.00004 0.00004 2.04317 A4 2.11003 0.00000 0.00000 0.00003 0.00003 2.11006 A5 1.72108 0.00000 0.00000 0.00003 0.00003 1.72110 A6 1.09620 0.00000 0.00000 -0.00004 -0.00004 1.09616 A7 2.11017 0.00000 0.00000 0.00002 0.00002 2.11019 A8 2.10575 0.00000 0.00000 0.00002 0.00002 2.10577 A9 1.72123 0.00000 0.00000 -0.00006 -0.00006 1.72118 A10 1.99323 0.00000 0.00000 0.00001 0.00001 1.99324 A11 1.28214 0.00000 0.00000 -0.00003 -0.00003 1.28211 A12 2.04297 0.00000 0.00000 -0.00003 -0.00003 2.04294 A13 1.09632 0.00000 0.00000 0.00004 0.00004 1.09637 A14 1.49528 0.00000 0.00000 -0.00006 -0.00006 1.49522 A15 1.98686 -0.00001 0.00000 -0.00004 -0.00004 1.98682 A16 1.57638 0.00001 0.00000 0.00008 0.00008 1.57646 A17 1.97859 0.00000 0.00000 -0.00002 -0.00002 1.97857 A18 2.11106 0.00000 0.00000 0.00001 0.00001 2.11107 A19 2.12518 0.00000 0.00000 0.00001 0.00001 2.12520 A20 1.13245 0.00000 0.00000 0.00002 0.00002 1.13247 A21 1.41962 0.00000 0.00000 0.00002 0.00002 1.41964 A22 2.09685 0.00000 0.00000 0.00001 0.00001 2.09686 A23 2.10686 -0.00001 0.00000 -0.00003 -0.00003 2.10683 A24 2.06544 0.00000 0.00000 0.00002 0.00002 2.06546 A25 2.06542 0.00000 0.00000 0.00002 0.00002 2.06544 A26 2.10688 0.00001 0.00000 -0.00001 -0.00001 2.10687 A27 2.09685 0.00000 0.00000 0.00000 0.00000 2.09685 A28 1.57652 0.00000 0.00000 -0.00001 -0.00001 1.57651 A29 1.98630 0.00000 0.00000 0.00002 0.00002 1.98632 A30 1.49514 0.00000 0.00000 -0.00001 -0.00001 1.49513 A31 2.12521 0.00001 0.00000 0.00002 0.00002 2.12523 A32 2.11114 0.00000 0.00000 0.00003 0.00003 2.11117 A33 1.97870 0.00000 0.00000 -0.00005 -0.00005 1.97865 A34 1.13289 0.00000 0.00000 -0.00001 -0.00001 1.13288 D1 1.56387 0.00000 0.00000 0.00019 0.00019 1.56406 D2 -1.97839 0.00001 0.00000 0.00000 0.00000 -1.97839 D3 0.11391 0.00000 0.00000 0.00005 0.00005 0.11396 D4 -2.71479 0.00000 0.00000 0.00009 0.00009 -2.71470 D5 -0.00042 0.00000 0.00000 0.00024 0.00024 -0.00018 D6 2.24493 0.00000 0.00000 0.00017 0.00017 2.24509 D7 -0.00066 0.00000 0.00000 -0.00013 -0.00013 -0.00079 D8 2.71371 0.00000 0.00000 0.00002 0.00002 2.71373 D9 -1.32413 0.00000 0.00000 -0.00005 -0.00005 -1.32418 D10 1.32296 0.00000 0.00000 0.00004 0.00004 1.32301 D11 -2.24585 0.00001 0.00000 0.00019 0.00019 -2.24566 D12 -0.00050 0.00001 0.00000 0.00011 0.00011 -0.00039 D13 -0.24697 0.00000 0.00000 -0.00011 -0.00011 -0.24708 D14 2.03982 -0.00001 0.00000 -0.00012 -0.00012 2.03971 D15 -2.22388 0.00000 0.00000 -0.00005 -0.00005 -2.22393 D16 -0.24006 0.00000 0.00000 -0.00010 -0.00010 -0.24016 D17 1.94701 0.00000 0.00000 -0.00006 -0.00006 1.94696 D18 1.97810 0.00000 0.00000 -0.00004 -0.00004 1.97806 D19 -1.56389 0.00000 0.00000 0.00010 0.00010 -1.56379 D20 -0.11427 0.00000 0.00000 0.00005 0.00005 -0.11422 D21 -2.03895 0.00000 0.00000 -0.00008 -0.00008 -2.03903 D22 2.15345 0.00000 0.00000 -0.00012 -0.00012 2.15333 D23 0.24787 0.00000 0.00000 -0.00012 -0.00012 0.24775 D24 -1.94611 -0.00001 0.00000 -0.00013 -0.00013 -1.94624 D25 0.24089 0.00000 0.00000 -0.00011 -0.00011 0.24078 D26 2.22471 -0.00001 0.00000 -0.00017 -0.00017 2.22454 D27 0.10869 0.00000 0.00000 0.00004 0.00004 0.10873 D28 -0.28717 0.00000 0.00000 0.00010 0.00010 -0.28707 D29 1.78070 0.00000 0.00000 -0.00006 -0.00006 1.78064 D30 1.38484 0.00000 0.00000 0.00000 0.00000 1.38484 D31 -1.74669 0.00000 0.00000 -0.00004 -0.00004 -1.74674 D32 -2.14256 0.00000 0.00000 0.00001 0.00001 -2.14254 D33 1.47358 0.00000 0.00000 0.00001 0.00001 1.47359 D34 -1.48586 0.00001 0.00000 0.00005 0.00005 -1.48582 D35 -0.01249 0.00000 0.00000 0.00003 0.00003 -0.01246 D36 -2.97193 0.00000 0.00000 0.00007 0.00007 -2.97186 D37 -2.73948 0.00000 0.00000 0.00002 0.00002 -2.73947 D38 0.58426 0.00000 0.00000 0.00006 0.00006 0.58431 D39 2.96243 0.00000 0.00000 0.00004 0.00004 2.96247 D40 -0.00017 0.00000 0.00000 0.00003 0.00003 -0.00015 D41 -0.00022 0.00000 0.00000 0.00008 0.00008 -0.00015 D42 -2.96283 0.00000 0.00000 0.00007 0.00007 -2.96276 D43 1.48526 0.00001 0.00000 0.00003 0.00003 1.48529 D44 -0.58428 0.00000 0.00000 0.00001 0.00001 -0.58427 D45 2.97125 0.00000 0.00000 0.00000 0.00000 2.97125 D46 -1.47414 0.00000 0.00000 0.00002 0.00002 -1.47412 D47 2.73951 0.00000 0.00000 0.00000 0.00000 2.73951 D48 0.01186 0.00000 0.00000 -0.00001 -0.00001 0.01185 D49 -0.10901 0.00000 0.00000 0.00005 0.00005 -0.10896 D50 1.74615 0.00001 0.00000 0.00006 0.00006 1.74621 D51 -1.78064 0.00001 0.00000 0.00008 0.00008 -1.78056 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000315 0.001800 YES RMS Displacement 0.000077 0.001200 YES Predicted change in Energy=-1.685115D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0833 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0828 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3818 -DE/DX = 0.0 ! ! R4 R(1,9) 2.3324 -DE/DX = 0.0 ! ! R5 R(2,7) 2.3767 -DE/DX = 0.0 ! ! R6 R(3,9) 2.275 -DE/DX = 0.0 ! ! R7 R(4,5) 1.0828 -DE/DX = 0.0 ! ! R8 R(4,6) 1.0834 -DE/DX = 0.0 ! ! R9 R(4,15) 2.3334 -DE/DX = 0.0 ! ! R10 R(6,14) 2.3781 -DE/DX = 0.0 ! ! R11 R(7,8) 1.0819 -DE/DX = 0.0 ! ! R12 R(7,9) 1.0855 -DE/DX = 0.0 ! ! R13 R(7,10) 1.3798 -DE/DX = 0.0 ! ! R14 R(10,11) 1.0897 -DE/DX = 0.0 ! ! R15 R(10,12) 1.4111 -DE/DX = 0.0 ! ! R16 R(12,13) 1.0897 -DE/DX = 0.0 ! ! R17 R(12,14) 1.3797 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0856 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0819 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.2067 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.6503 -DE/DX = 0.0 ! ! A3 A(2,1,9) 117.063 -DE/DX = 0.0 ! ! A4 A(3,1,4) 120.8957 -DE/DX = 0.0 ! ! A5 A(4,1,9) 98.6104 -DE/DX = 0.0 ! ! A6 A(1,2,7) 62.8076 -DE/DX = 0.0 ! ! A7 A(1,4,5) 120.9037 -DE/DX = 0.0 ! ! A8 A(1,4,6) 120.6508 -DE/DX = 0.0 ! ! A9 A(1,4,15) 98.6194 -DE/DX = 0.0 ! ! A10 A(5,4,6) 114.2034 -DE/DX = 0.0 ! ! A11 A(5,4,15) 73.4615 -DE/DX = 0.0 ! ! A12 A(6,4,15) 117.0535 -DE/DX = 0.0 ! ! A13 A(4,6,14) 62.8147 -DE/DX = 0.0 ! ! A14 A(2,7,8) 85.6732 -DE/DX = 0.0 ! ! A15 A(2,7,9) 113.839 -DE/DX = 0.0 ! ! A16 A(2,7,10) 90.32 -DE/DX = 0.0 ! ! A17 A(8,7,9) 113.3649 -DE/DX = 0.0 ! ! A18 A(8,7,10) 120.9549 -DE/DX = 0.0 ! ! A19 A(9,7,10) 121.7639 -DE/DX = 0.0 ! ! A20 A(1,9,7) 64.8848 -DE/DX = 0.0 ! ! A21 A(3,9,7) 81.3381 -DE/DX = 0.0 ! ! A22 A(7,10,11) 120.1407 -DE/DX = 0.0 ! ! A23 A(7,10,12) 120.7144 -DE/DX = 0.0 ! ! A24 A(11,10,12) 118.3412 -DE/DX = 0.0 ! ! A25 A(10,12,13) 118.3399 -DE/DX = 0.0 ! ! A26 A(10,12,14) 120.7154 -DE/DX = 0.0 ! ! A27 A(13,12,14) 120.1405 -DE/DX = 0.0 ! ! A28 A(6,14,12) 90.3282 -DE/DX = 0.0 ! ! A29 A(6,14,15) 113.8065 -DE/DX = 0.0 ! ! A30 A(6,14,16) 85.6654 -DE/DX = 0.0 ! ! A31 A(12,14,15) 121.7657 -DE/DX = 0.0 ! ! A32 A(12,14,16) 120.9594 -DE/DX = 0.0 ! ! A33 A(15,14,16) 113.3711 -DE/DX = 0.0 ! ! A34 A(4,15,14) 64.91 -DE/DX = 0.0 ! ! D1 D(3,1,2,7) 89.6031 -DE/DX = 0.0 ! ! D2 D(4,1,2,7) -113.3534 -DE/DX = 0.0 ! ! D3 D(9,1,2,7) 6.5264 -DE/DX = 0.0 ! ! D4 D(2,1,4,5) -155.5462 -DE/DX = 0.0 ! ! D5 D(2,1,4,6) -0.0243 -DE/DX = 0.0 ! ! D6 D(2,1,4,15) 128.6248 -DE/DX = 0.0 ! ! D7 D(3,1,4,5) -0.0379 -DE/DX = 0.0 ! ! D8 D(3,1,4,6) 155.484 -DE/DX = 0.0 ! ! D9 D(3,1,4,15) -75.8669 -DE/DX = 0.0 ! ! D10 D(9,1,4,5) 75.8002 -DE/DX = 0.0 ! ! D11 D(9,1,4,6) -128.678 -DE/DX = 0.0 ! ! D12 D(9,1,4,15) -0.0288 -DE/DX = 0.0 ! ! D13 D(2,1,9,7) -14.1501 -DE/DX = 0.0 ! ! D14 D(4,1,9,7) 116.8733 -DE/DX = 0.0 ! ! D15 D(1,2,7,8) -127.4189 -DE/DX = 0.0 ! ! D16 D(1,2,7,9) -13.7543 -DE/DX = 0.0 ! ! D17 D(1,2,7,10) 111.5556 -DE/DX = 0.0 ! ! D18 D(1,4,6,14) 113.337 -DE/DX = 0.0 ! ! D19 D(5,4,6,14) -89.6041 -DE/DX = 0.0 ! ! D20 D(15,4,6,14) -6.5473 -DE/DX = 0.0 ! ! D21 D(1,4,15,14) -116.8232 -DE/DX = 0.0 ! ! D22 D(5,4,15,14) 123.3836 -DE/DX = 0.0 ! ! D23 D(6,4,15,14) 14.202 -DE/DX = 0.0 ! ! D24 D(4,6,14,12) -111.5039 -DE/DX = 0.0 ! ! D25 D(4,6,14,15) 13.8022 -DE/DX = 0.0 ! ! D26 D(4,6,14,16) 127.4666 -DE/DX = 0.0 ! ! D27 D(2,7,9,1) 6.2277 -DE/DX = 0.0 ! ! D28 D(2,7,9,3) -16.4536 -DE/DX = 0.0 ! ! D29 D(8,7,9,1) 102.0268 -DE/DX = 0.0 ! ! D30 D(8,7,9,3) 79.3455 -DE/DX = 0.0 ! ! D31 D(10,7,9,1) -100.0782 -DE/DX = 0.0 ! ! D32 D(10,7,9,3) -122.7595 -DE/DX = 0.0 ! ! D33 D(2,7,10,11) 84.4301 -DE/DX = 0.0 ! ! D34 D(2,7,10,12) -85.1337 -DE/DX = 0.0 ! ! D35 D(8,7,10,11) -0.7154 -DE/DX = 0.0 ! ! D36 D(8,7,10,12) -170.2792 -DE/DX = 0.0 ! ! D37 D(9,7,10,11) -156.9608 -DE/DX = 0.0 ! ! D38 D(9,7,10,12) 33.4754 -DE/DX = 0.0 ! ! D39 D(7,10,12,13) 169.7348 -DE/DX = 0.0 ! ! D40 D(7,10,12,14) -0.0099 -DE/DX = 0.0 ! ! D41 D(11,10,12,13) -0.0129 -DE/DX = 0.0 ! ! D42 D(11,10,12,14) -169.7576 -DE/DX = 0.0 ! ! D43 D(10,12,14,6) 85.099 -DE/DX = 0.0 ! ! D44 D(10,12,14,15) -33.4768 -DE/DX = 0.0 ! ! D45 D(10,12,14,16) 170.24 -DE/DX = 0.0 ! ! D46 D(13,12,14,6) -84.4617 -DE/DX = 0.0 ! ! D47 D(13,12,14,15) 156.9625 -DE/DX = 0.0 ! ! D48 D(13,12,14,16) 0.6793 -DE/DX = 0.0 ! ! D49 D(6,14,15,4) -6.2459 -DE/DX = 0.0 ! ! D50 D(12,14,15,4) 100.047 -DE/DX = 0.0 ! ! D51 D(16,14,15,4) -102.0232 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.547128 1.224779 -1.638887 2 1 0 1.769041 0.680199 -2.160000 3 1 0 3.454578 0.656563 -1.477032 4 6 0 2.567305 2.606354 -1.648452 5 1 0 3.490768 3.150124 -1.493712 6 1 0 1.805526 3.166196 -2.177570 7 6 0 1.798647 0.528928 0.211735 8 1 0 1.785198 -0.542478 0.061770 9 1 0 2.718006 0.888978 0.662888 10 6 0 0.624741 1.250768 0.280152 11 1 0 -0.334943 0.746240 0.171359 12 6 0 0.644654 2.661715 0.270800 13 1 0 -0.300421 3.191618 0.154935 14 6 0 1.838422 3.349177 0.193249 15 1 0 2.747301 2.969384 0.649484 16 1 0 1.855293 4.418333 0.028474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083303 0.000000 3 H 1.082835 1.818802 0.000000 4 C 1.381756 2.146854 2.149028 0.000000 5 H 2.149067 3.083637 2.493879 1.082781 0.000000 6 H 2.146917 2.486327 3.083567 1.083373 1.818780 7 C 2.114056 2.376739 2.368614 2.892548 3.555629 8 H 2.568262 2.536033 2.567575 3.667655 4.354745 9 H 2.332409 2.985435 2.275042 2.883468 3.218830 10 C 2.716423 2.754871 3.383601 3.054617 3.868883 11 H 3.436906 3.141074 4.133486 3.898049 4.815308 12 C 3.054684 3.331582 3.869266 2.717201 3.384141 13 H 3.898049 3.993598 4.815583 3.437818 4.134353 14 C 2.893450 3.558938 3.556960 2.115400 2.369748 15 H 2.884503 3.753740 3.220474 2.333387 2.275675 16 H 3.668448 4.332493 4.356050 2.569495 2.569081 6 7 8 9 10 6 H 0.000000 7 C 3.558653 0.000000 8 H 4.332357 1.081934 0.000000 9 H 3.753205 1.085540 1.811226 0.000000 10 C 3.332193 1.379779 2.147111 2.158504 0.000000 11 H 3.994404 2.145009 2.483506 3.095557 1.089669 12 C 2.756200 2.425689 3.407548 2.755924 1.411118 13 H 3.142648 3.391052 4.278079 3.830283 2.153718 14 C 2.378097 2.820590 3.894239 2.654582 2.425674 15 H 2.986286 2.654693 3.688391 2.080656 2.755959 16 H 2.537114 3.894132 4.961418 3.688238 3.407501 11 12 13 14 15 11 H 0.000000 12 C 2.153727 0.000000 13 H 2.445677 1.089674 0.000000 14 C 3.391059 1.379747 2.144981 0.000000 15 H 3.830301 2.158516 3.095574 1.085566 0.000000 16 H 4.278062 2.147109 2.483531 1.081910 1.811294 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 1.458007 -0.687297 -0.254030 2 1 0 1.295564 -1.239907 -1.171515 3 1 0 1.987026 -1.242121 0.510720 4 6 0 1.454847 0.694455 -0.253991 5 1 0 1.980745 1.251751 0.511037 6 1 0 1.290257 1.246414 -1.171568 7 6 0 -0.375559 -1.411015 0.509841 8 1 0 -0.259130 -2.481173 0.401270 9 1 0 -0.061097 -1.040017 1.480341 10 6 0 -1.258153 -0.708879 -0.285032 11 1 0 -1.842899 -1.227919 -1.044010 12 6 0 -1.262163 0.702233 -0.285196 13 1 0 -1.849687 1.217748 -1.044438 14 6 0 -0.383741 1.409563 0.509638 15 1 0 -0.067330 1.040629 1.480321 16 1 0 -0.272874 2.480226 0.400461 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3989579 3.8663528 2.4556990 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.05765 -0.95266 -0.92622 -0.80596 -0.75183 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58825 -0.53047 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46229 -0.46105 -0.44022 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32532 Alpha virt. eigenvalues -- 0.01732 0.03067 0.09826 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21010 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 4.280266 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.856144 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.862542 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.280394 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862560 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856146 7 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.268365 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.865346 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850796 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.153985 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.862493 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153832 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 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 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.862504 0.000000 0.000000 0.000000 14 C 0.000000 4.268492 0.000000 0.000000 15 H 0.000000 0.000000 0.850799 0.000000 16 H 0.000000 0.000000 0.000000 0.865335 Mulliken charges: 1 1 C -0.280266 2 H 0.143856 3 H 0.137458 4 C -0.280394 5 H 0.137440 6 H 0.143854 7 C -0.268365 8 H 0.134654 9 H 0.149204 10 C -0.153985 11 H 0.137507 12 C -0.153832 13 H 0.137496 14 C -0.268492 15 H 0.149201 16 H 0.134665 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.001048 4 C 0.000900 7 C 0.015493 10 C -0.016478 12 C -0.016336 14 C 0.015373 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5316 Y= 0.0005 Z= 0.1479 Tot= 0.5518 N-N= 1.440469554861D+02 E-N=-2.461439725973D+02 KE=-2.102705230541D+01 1|1| IMPERIAL COLLEGE-CHWS-293|FTS|RPM6|ZDO|C6H10|MAS314|06-Dec-2016|0 ||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=u ltrafine||Title Card Required||0,1|C,2.5471275726,1.2247790712,-1.6388 868885|H,1.7690406888,0.6801990244,-2.1600002243|H,3.4545778044,0.6565 634036,-1.4770324243|C,2.5673050506,2.6063544502,-1.6484518088|H,3.490 7679881,3.1501243138,-1.4937118514|H,1.8055255334,3.1661963686,-2.1775 695064|C,1.7986469073,0.5289275848,0.2117350213|H,1.7851979917,-0.5424 781206,0.0617696479|H,2.7180057984,0.8889779001,0.6628881889|C,0.62474 06469,1.250768287,0.2801518223|H,-0.3349433902,0.7462399641,0.17135944 63|C,0.644653804,2.6617145258,0.2707996644|H,-0.3004211165,3.191617696 9,0.1549351047|C,1.8384224128,3.3491769339,0.1932487302|H,2.7473014945 ,2.9693841448,0.6494835829|H,1.8552929732,4.4183326415,0.0284735147||V ersion=EM64W-G09RevD.01|State=1-A|HF=0.1128603|RMSD=2.334e-009|RMSF=1. 333e-005|Dipole=0.1878646,-0.0037821,-0.108727|PG=C01 [X(C6H10)]||@ A MAN IS EXACTLY AS GREAT AS THE TIDE SURGING BENEATH HIM. - BISMARCK Job cpu time: 0 days 0 hours 1 minutes 1.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 06 18:21:06 2016. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mas314\!THIS IS COMPUTATIONJAL TRANSITON SRUXHTERIER\Exercise1\Molecule_PM6_TS.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.5471275726,1.2247790712,-1.6388868885 H,0,1.7690406888,0.6801990244,-2.1600002243 H,0,3.4545778044,0.6565634036,-1.4770324243 C,0,2.5673050506,2.6063544502,-1.6484518088 H,0,3.4907679881,3.1501243138,-1.4937118514 H,0,1.8055255334,3.1661963686,-2.1775695064 C,0,1.7986469073,0.5289275848,0.2117350213 H,0,1.7851979917,-0.5424781206,0.0617696479 H,0,2.7180057984,0.8889779001,0.6628881889 C,0,0.6247406469,1.250768287,0.2801518223 H,0,-0.3349433902,0.7462399641,0.1713594463 C,0,0.644653804,2.6617145258,0.2707996644 H,0,-0.3004211165,3.1916176969,0.1549351047 C,0,1.8384224128,3.3491769339,0.1932487302 H,0,2.7473014945,2.9693841448,0.6494835829 H,0,1.8552929732,4.4183326415,0.0284735147 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0833 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0828 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3818 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.3324 calculate D2E/DX2 analytically ! ! R5 R(2,7) 2.3767 calculate D2E/DX2 analytically ! ! R6 R(3,9) 2.275 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.0828 calculate D2E/DX2 analytically ! ! R8 R(4,6) 1.0834 calculate D2E/DX2 analytically ! ! R9 R(4,15) 2.3334 calculate D2E/DX2 analytically ! ! R10 R(6,14) 2.3781 calculate D2E/DX2 analytically ! ! R11 R(7,8) 1.0819 calculate D2E/DX2 analytically ! ! R12 R(7,9) 1.0855 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.3798 calculate D2E/DX2 analytically ! ! R14 R(10,11) 1.0897 calculate D2E/DX2 analytically ! ! R15 R(10,12) 1.4111 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.0897 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.3797 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.0856 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.0819 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.2067 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.6503 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 117.063 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 120.8957 calculate D2E/DX2 analytically ! ! A5 A(4,1,9) 98.6104 calculate D2E/DX2 analytically ! ! A6 A(1,2,7) 62.8076 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 120.9037 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 120.6508 calculate D2E/DX2 analytically ! ! A9 A(1,4,15) 98.6194 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 114.2034 calculate D2E/DX2 analytically ! ! A11 A(5,4,15) 73.4615 calculate D2E/DX2 analytically ! ! A12 A(6,4,15) 117.0535 calculate D2E/DX2 analytically ! ! A13 A(4,6,14) 62.8147 calculate D2E/DX2 analytically ! ! A14 A(2,7,8) 85.6732 calculate D2E/DX2 analytically ! ! A15 A(2,7,9) 113.839 calculate D2E/DX2 analytically ! ! A16 A(2,7,10) 90.32 calculate D2E/DX2 analytically ! ! A17 A(8,7,9) 113.3649 calculate D2E/DX2 analytically ! ! A18 A(8,7,10) 120.9549 calculate D2E/DX2 analytically ! ! A19 A(9,7,10) 121.7639 calculate D2E/DX2 analytically ! ! A20 A(1,9,7) 64.8848 calculate D2E/DX2 analytically ! ! A21 A(3,9,7) 81.3381 calculate D2E/DX2 analytically ! ! A22 A(7,10,11) 120.1407 calculate D2E/DX2 analytically ! ! A23 A(7,10,12) 120.7144 calculate D2E/DX2 analytically ! ! A24 A(11,10,12) 118.3412 calculate D2E/DX2 analytically ! ! A25 A(10,12,13) 118.3399 calculate D2E/DX2 analytically ! ! A26 A(10,12,14) 120.7154 calculate D2E/DX2 analytically ! ! A27 A(13,12,14) 120.1405 calculate D2E/DX2 analytically ! ! A28 A(6,14,12) 90.3282 calculate D2E/DX2 analytically ! ! A29 A(6,14,15) 113.8065 calculate D2E/DX2 analytically ! ! A30 A(6,14,16) 85.6654 calculate D2E/DX2 analytically ! ! A31 A(12,14,15) 121.7657 calculate D2E/DX2 analytically ! ! A32 A(12,14,16) 120.9594 calculate D2E/DX2 analytically ! ! A33 A(15,14,16) 113.3711 calculate D2E/DX2 analytically ! ! A34 A(4,15,14) 64.91 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,7) 89.6031 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,7) -113.3534 calculate D2E/DX2 analytically ! ! D3 D(9,1,2,7) 6.5264 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,5) -155.5462 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,6) -0.0243 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,15) 128.6248 calculate D2E/DX2 analytically ! ! D7 D(3,1,4,5) -0.0379 calculate D2E/DX2 analytically ! ! D8 D(3,1,4,6) 155.484 calculate D2E/DX2 analytically ! ! D9 D(3,1,4,15) -75.8669 calculate D2E/DX2 analytically ! ! D10 D(9,1,4,5) 75.8002 calculate D2E/DX2 analytically ! ! D11 D(9,1,4,6) -128.678 calculate D2E/DX2 analytically ! ! D12 D(9,1,4,15) -0.0288 calculate D2E/DX2 analytically ! ! D13 D(2,1,9,7) -14.1501 calculate D2E/DX2 analytically ! ! D14 D(4,1,9,7) 116.8733 calculate D2E/DX2 analytically ! ! D15 D(1,2,7,8) -127.4189 calculate D2E/DX2 analytically ! ! D16 D(1,2,7,9) -13.7543 calculate D2E/DX2 analytically ! ! D17 D(1,2,7,10) 111.5556 calculate D2E/DX2 analytically ! ! D18 D(1,4,6,14) 113.337 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,14) -89.6041 calculate D2E/DX2 analytically ! ! D20 D(15,4,6,14) -6.5473 calculate D2E/DX2 analytically ! ! D21 D(1,4,15,14) -116.8232 calculate D2E/DX2 analytically ! ! D22 D(5,4,15,14) 123.3836 calculate D2E/DX2 analytically ! ! D23 D(6,4,15,14) 14.202 calculate D2E/DX2 analytically ! ! D24 D(4,6,14,12) -111.5039 calculate D2E/DX2 analytically ! ! D25 D(4,6,14,15) 13.8022 calculate D2E/DX2 analytically ! ! D26 D(4,6,14,16) 127.4666 calculate D2E/DX2 analytically ! ! D27 D(2,7,9,1) 6.2277 calculate D2E/DX2 analytically ! ! D28 D(2,7,9,3) -16.4536 calculate D2E/DX2 analytically ! ! D29 D(8,7,9,1) 102.0268 calculate D2E/DX2 analytically ! ! D30 D(8,7,9,3) 79.3455 calculate D2E/DX2 analytically ! ! D31 D(10,7,9,1) -100.0782 calculate D2E/DX2 analytically ! ! D32 D(10,7,9,3) -122.7595 calculate D2E/DX2 analytically ! ! D33 D(2,7,10,11) 84.4301 calculate D2E/DX2 analytically ! ! D34 D(2,7,10,12) -85.1337 calculate D2E/DX2 analytically ! ! D35 D(8,7,10,11) -0.7154 calculate D2E/DX2 analytically ! ! D36 D(8,7,10,12) -170.2792 calculate D2E/DX2 analytically ! ! D37 D(9,7,10,11) -156.9608 calculate D2E/DX2 analytically ! ! D38 D(9,7,10,12) 33.4754 calculate D2E/DX2 analytically ! ! D39 D(7,10,12,13) 169.7348 calculate D2E/DX2 analytically ! ! D40 D(7,10,12,14) -0.0099 calculate D2E/DX2 analytically ! ! D41 D(11,10,12,13) -0.0129 calculate D2E/DX2 analytically ! ! D42 D(11,10,12,14) -169.7576 calculate D2E/DX2 analytically ! ! D43 D(10,12,14,6) 85.099 calculate D2E/DX2 analytically ! ! D44 D(10,12,14,15) -33.4768 calculate D2E/DX2 analytically ! ! D45 D(10,12,14,16) 170.24 calculate D2E/DX2 analytically ! ! D46 D(13,12,14,6) -84.4617 calculate D2E/DX2 analytically ! ! D47 D(13,12,14,15) 156.9625 calculate D2E/DX2 analytically ! ! D48 D(13,12,14,16) 0.6793 calculate D2E/DX2 analytically ! ! D49 D(6,14,15,4) -6.2459 calculate D2E/DX2 analytically ! ! D50 D(12,14,15,4) 100.047 calculate D2E/DX2 analytically ! ! D51 D(16,14,15,4) -102.0232 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 2.547128 1.224779 -1.638887 2 1 0 1.769041 0.680199 -2.160000 3 1 0 3.454578 0.656563 -1.477032 4 6 0 2.567305 2.606354 -1.648452 5 1 0 3.490768 3.150124 -1.493712 6 1 0 1.805526 3.166196 -2.177570 7 6 0 1.798647 0.528928 0.211735 8 1 0 1.785198 -0.542478 0.061770 9 1 0 2.718006 0.888978 0.662888 10 6 0 0.624741 1.250768 0.280152 11 1 0 -0.334943 0.746240 0.171359 12 6 0 0.644654 2.661715 0.270800 13 1 0 -0.300421 3.191618 0.154935 14 6 0 1.838422 3.349177 0.193249 15 1 0 2.747301 2.969384 0.649484 16 1 0 1.855293 4.418333 0.028474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083303 0.000000 3 H 1.082835 1.818802 0.000000 4 C 1.381756 2.146854 2.149028 0.000000 5 H 2.149067 3.083637 2.493879 1.082781 0.000000 6 H 2.146917 2.486327 3.083567 1.083373 1.818780 7 C 2.114056 2.376739 2.368614 2.892548 3.555629 8 H 2.568262 2.536033 2.567575 3.667655 4.354745 9 H 2.332409 2.985435 2.275042 2.883468 3.218830 10 C 2.716423 2.754871 3.383601 3.054617 3.868883 11 H 3.436906 3.141074 4.133486 3.898049 4.815308 12 C 3.054684 3.331582 3.869266 2.717201 3.384141 13 H 3.898049 3.993598 4.815583 3.437818 4.134353 14 C 2.893450 3.558938 3.556960 2.115400 2.369748 15 H 2.884503 3.753740 3.220474 2.333387 2.275675 16 H 3.668448 4.332493 4.356050 2.569495 2.569081 6 7 8 9 10 6 H 0.000000 7 C 3.558653 0.000000 8 H 4.332357 1.081934 0.000000 9 H 3.753205 1.085540 1.811226 0.000000 10 C 3.332193 1.379779 2.147111 2.158504 0.000000 11 H 3.994404 2.145009 2.483506 3.095557 1.089669 12 C 2.756200 2.425689 3.407548 2.755924 1.411118 13 H 3.142648 3.391052 4.278079 3.830283 2.153718 14 C 2.378097 2.820590 3.894239 2.654582 2.425674 15 H 2.986286 2.654693 3.688391 2.080656 2.755959 16 H 2.537114 3.894132 4.961418 3.688238 3.407501 11 12 13 14 15 11 H 0.000000 12 C 2.153727 0.000000 13 H 2.445677 1.089674 0.000000 14 C 3.391059 1.379747 2.144981 0.000000 15 H 3.830301 2.158516 3.095574 1.085566 0.000000 16 H 4.278062 2.147109 2.483531 1.081910 1.811294 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 1.458007 -0.687297 -0.254030 2 1 0 1.295564 -1.239907 -1.171515 3 1 0 1.987026 -1.242121 0.510720 4 6 0 1.454847 0.694455 -0.253991 5 1 0 1.980745 1.251751 0.511037 6 1 0 1.290257 1.246414 -1.171568 7 6 0 -0.375559 -1.411015 0.509841 8 1 0 -0.259130 -2.481173 0.401270 9 1 0 -0.061097 -1.040017 1.480341 10 6 0 -1.258153 -0.708879 -0.285032 11 1 0 -1.842899 -1.227919 -1.044010 12 6 0 -1.262163 0.702233 -0.285196 13 1 0 -1.849687 1.217748 -1.044438 14 6 0 -0.383741 1.409563 0.509638 15 1 0 -0.067330 1.040629 1.480321 16 1 0 -0.272874 2.480226 0.400461 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3989579 3.8663528 2.4556990 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 144.0469554861 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: "\\icnas1.cc.ic.ac.uk\mas314\!THIS IS COMPUTATIONJAL TRANSITON SRUXHTERIER\Exercise1\Molecule_PM6_TS.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) = 0.112860251772 A.U. after 2 cycles NFock= 1 Conv=0.78D-09 -V/T= 1.0054 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.53D-01 Max=3.91D+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=9.41D-04 Max=8.91D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.67D-04 Max=1.21D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.69D-05 Max=1.10D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.46D-06 Max=1.11D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=3.53D-07 Max=2.04D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 20 RMS=5.42D-08 Max=7.47D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 1 RMS=1.55D-08 Max=1.75D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=2.52D-09 Max=1.24D-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 -- -1.05765 -0.95266 -0.92622 -0.80596 -0.75183 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58825 -0.53047 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46229 -0.46105 -0.44022 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32532 Alpha virt. eigenvalues -- 0.01732 0.03067 0.09826 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21010 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 4.280266 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.856144 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.862542 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.280394 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862560 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856146 7 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.268365 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.865346 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850796 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.153985 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.862493 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153832 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 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 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.862504 0.000000 0.000000 0.000000 14 C 0.000000 4.268492 0.000000 0.000000 15 H 0.000000 0.000000 0.850799 0.000000 16 H 0.000000 0.000000 0.000000 0.865335 Mulliken charges: 1 1 C -0.280266 2 H 0.143856 3 H 0.137458 4 C -0.280394 5 H 0.137440 6 H 0.143854 7 C -0.268365 8 H 0.134654 9 H 0.149204 10 C -0.153985 11 H 0.137507 12 C -0.153832 13 H 0.137496 14 C -0.268492 15 H 0.149201 16 H 0.134665 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.001048 4 C 0.000900 7 C 0.015493 10 C -0.016478 12 C -0.016336 14 C 0.015373 APT charges: 1 1 C -0.303764 2 H 0.135701 3 H 0.150710 4 C -0.303764 5 H 0.150673 6 H 0.135710 7 C -0.219557 8 H 0.154950 9 H 0.122210 10 C -0.194611 11 H 0.154304 12 C -0.194158 13 H 0.154230 14 C -0.219854 15 H 0.122243 16 H 0.154902 Sum of APT charges = -0.00008 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.017353 4 C -0.017381 7 C 0.057603 10 C -0.040307 12 C -0.039928 14 C 0.057291 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5316 Y= 0.0005 Z= 0.1479 Tot= 0.5518 N-N= 1.440469554861D+02 E-N=-2.461439725963D+02 KE=-2.102705230564D+01 Exact polarizability: 62.759 -0.011 67.157 6.714 0.021 33.562 Approx polarizability: 52.475 -0.012 60.151 7.642 0.024 24.974 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 --- -948.7299 -1.7564 -1.0357 -0.0985 -0.0044 2.7542 Low frequencies --- 4.5321 145.1061 200.5244 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5137625 4.9024149 3.6309224 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 -- -948.7299 145.1059 200.5244 Red. masses -- 6.8317 2.0454 4.7272 Frc consts -- 3.6230 0.0254 0.1120 IR Inten -- 15.7428 0.5782 2.1960 Atom AN X Y Z X Y Z X Y Z 1 6 0.31 0.14 -0.12 0.07 0.04 0.16 0.01 0.21 -0.09 2 1 -0.19 -0.05 0.08 0.20 -0.21 0.29 -0.17 0.30 -0.09 3 1 -0.19 -0.05 0.08 0.02 0.28 0.37 -0.09 0.09 -0.12 4 6 0.31 -0.14 -0.12 -0.07 0.04 -0.16 -0.02 0.21 0.09 5 1 -0.19 0.05 0.08 -0.02 0.28 -0.37 0.09 0.09 0.12 6 1 -0.19 0.05 0.08 -0.20 -0.21 -0.29 0.17 0.30 0.09 7 6 -0.33 -0.09 0.09 -0.07 -0.05 -0.05 -0.24 -0.15 0.10 8 1 -0.10 -0.06 0.07 -0.06 -0.04 -0.14 -0.25 -0.14 0.10 9 1 0.25 0.07 -0.17 -0.10 -0.12 -0.02 -0.03 -0.11 0.01 10 6 0.03 -0.11 0.04 -0.01 0.02 -0.05 -0.12 -0.08 0.06 11 1 0.10 0.05 -0.13 0.00 0.08 -0.10 -0.22 -0.04 0.12 12 6 0.03 0.11 0.04 0.01 0.02 0.05 0.12 -0.08 -0.06 13 1 0.10 -0.05 -0.13 0.00 0.08 0.10 0.22 -0.04 -0.12 14 6 -0.33 0.09 0.09 0.07 -0.05 0.05 0.24 -0.14 -0.11 15 1 0.25 -0.07 -0.17 0.10 -0.12 0.02 0.03 -0.10 -0.01 16 1 -0.10 0.06 0.07 0.06 -0.04 0.14 0.26 -0.14 -0.11 4 5 6 A A A Frequencies -- 272.3168 355.0512 406.8612 Red. masses -- 2.6564 2.7486 2.0294 Frc consts -- 0.1161 0.2041 0.1979 IR Inten -- 0.4123 0.6343 1.2578 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 0.07 0.11 0.00 0.00 0.11 -0.03 -0.02 2 1 0.20 0.00 0.06 0.09 -0.01 0.01 0.18 -0.06 -0.01 3 1 0.03 0.01 0.13 0.09 -0.01 0.01 0.17 0.03 -0.01 4 6 0.10 0.00 0.07 0.11 0.00 0.00 -0.11 -0.03 0.02 5 1 0.03 -0.01 0.13 0.09 0.01 0.01 -0.17 0.03 0.01 6 1 0.20 0.00 0.06 0.09 0.01 0.01 -0.18 -0.06 0.01 7 6 0.03 -0.07 -0.16 0.01 0.22 0.01 0.05 0.01 -0.06 8 1 0.03 -0.06 -0.35 0.09 0.21 0.26 -0.06 0.00 -0.09 9 1 0.13 -0.22 -0.14 0.02 0.47 -0.07 0.28 -0.02 -0.13 10 6 -0.14 0.00 0.09 -0.13 0.00 -0.04 -0.11 0.03 0.12 11 1 -0.33 0.04 0.21 -0.19 -0.11 0.10 -0.39 -0.01 0.36 12 6 -0.14 0.00 0.09 -0.13 0.00 -0.04 0.11 0.03 -0.12 13 1 -0.33 -0.04 0.21 -0.19 0.10 0.10 0.39 -0.01 -0.36 14 6 0.03 0.07 -0.16 0.02 -0.22 0.01 -0.05 0.01 0.06 15 1 0.12 0.22 -0.14 0.02 -0.47 -0.07 -0.29 -0.02 0.13 16 1 0.03 0.06 -0.35 0.09 -0.21 0.26 0.06 0.00 0.09 7 8 9 A A A Frequencies -- 467.4420 592.4119 662.0489 Red. masses -- 3.6318 2.3566 1.0869 Frc consts -- 0.4675 0.4873 0.2807 IR Inten -- 3.5581 3.2350 5.9976 Atom AN X Y Z X Y Z X Y Z 1 6 0.27 -0.07 -0.11 -0.01 0.00 0.00 -0.02 0.00 -0.05 2 1 0.29 -0.05 -0.11 -0.04 0.01 0.00 0.47 -0.07 -0.08 3 1 0.30 -0.06 -0.14 0.00 0.00 -0.01 -0.41 0.07 0.29 4 6 -0.27 -0.07 0.11 0.01 0.00 0.00 -0.02 0.00 -0.05 5 1 -0.30 -0.06 0.14 0.00 0.00 0.01 -0.41 -0.08 0.29 6 1 -0.29 -0.05 0.11 0.04 0.01 0.00 0.47 0.08 -0.08 7 6 -0.09 0.02 0.08 0.03 -0.09 0.07 0.01 0.01 0.01 8 1 -0.09 0.02 0.17 -0.14 -0.08 -0.30 0.02 0.01 0.02 9 1 -0.01 0.13 0.00 0.10 -0.48 0.17 -0.02 0.02 0.02 10 6 0.08 0.04 -0.07 0.12 0.13 0.13 0.00 0.00 0.02 11 1 0.25 0.07 -0.22 0.22 0.05 0.08 0.03 0.00 -0.01 12 6 -0.08 0.04 0.07 -0.12 0.13 -0.13 0.00 0.00 0.02 13 1 -0.25 0.07 0.22 -0.22 0.04 -0.08 0.03 0.00 -0.01 14 6 0.09 0.02 -0.08 -0.03 -0.09 -0.07 0.01 -0.01 0.01 15 1 0.01 0.13 0.00 -0.10 -0.48 -0.17 -0.02 -0.02 0.02 16 1 0.09 0.02 -0.17 0.14 -0.08 0.30 0.02 -0.01 0.02 10 11 12 A A A Frequencies -- 712.9355 796.7805 863.1991 Red. masses -- 1.1619 1.2234 1.0314 Frc consts -- 0.3479 0.4576 0.4528 IR Inten -- 23.7673 0.0028 9.0527 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.02 -0.02 0.01 0.01 0.01 0.00 0.03 2 1 0.01 -0.02 0.02 -0.03 -0.02 0.03 0.04 0.42 -0.26 3 1 -0.04 0.01 0.04 -0.06 0.02 0.04 -0.21 -0.42 -0.16 4 6 -0.03 0.00 0.02 0.02 0.01 -0.01 0.01 0.00 0.03 5 1 -0.04 -0.01 0.04 0.06 0.02 -0.04 -0.22 0.42 -0.16 6 1 0.01 0.02 0.02 0.03 -0.02 -0.03 0.05 -0.42 -0.26 7 6 0.01 -0.04 -0.02 0.02 -0.03 -0.03 0.00 0.00 0.00 8 1 -0.31 -0.10 0.31 -0.41 -0.11 0.33 0.00 0.00 0.00 9 1 0.29 0.16 -0.18 0.36 0.14 -0.20 -0.02 0.01 0.01 10 6 0.05 -0.01 -0.03 0.07 0.02 -0.03 0.01 0.00 0.00 11 1 -0.28 -0.03 0.24 -0.05 0.01 0.06 -0.03 0.00 0.03 12 6 0.05 0.01 -0.03 -0.07 0.02 0.03 0.01 0.00 0.00 13 1 -0.28 0.02 0.24 0.05 0.01 -0.06 -0.03 0.00 0.03 14 6 0.00 0.04 -0.02 -0.02 -0.03 0.03 0.00 0.00 0.00 15 1 0.29 -0.16 -0.18 -0.36 0.14 0.20 -0.02 -0.01 0.01 16 1 -0.32 0.10 0.31 0.40 -0.11 -0.33 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 897.9636 924.1971 927.0538 Red. masses -- 1.2696 1.1336 1.0662 Frc consts -- 0.6032 0.5705 0.5399 IR Inten -- 8.9084 26.7740 0.8808 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.04 -0.03 0.00 0.01 -0.01 -0.01 0.00 -0.05 2 1 0.23 -0.01 -0.07 -0.09 -0.02 0.03 0.46 0.03 -0.13 3 1 0.21 0.03 -0.10 -0.07 0.02 0.05 -0.45 -0.03 0.25 4 6 0.05 0.04 -0.03 0.00 -0.01 -0.01 0.01 0.00 0.05 5 1 0.21 -0.03 -0.10 -0.07 -0.02 0.05 0.45 -0.02 -0.25 6 1 0.24 0.01 -0.07 -0.10 0.02 0.03 -0.46 0.02 0.13 7 6 -0.03 0.01 0.05 -0.01 -0.04 0.01 0.00 0.00 0.00 8 1 -0.32 -0.02 -0.06 0.45 0.03 -0.03 0.01 0.00 0.02 9 1 -0.27 -0.26 0.21 -0.27 0.11 0.05 -0.04 0.01 0.02 10 6 0.01 0.04 -0.04 0.04 -0.02 -0.04 0.01 0.00 0.01 11 1 -0.20 -0.06 0.19 -0.33 -0.02 0.27 0.00 -0.02 0.03 12 6 0.01 -0.04 -0.04 0.04 0.02 -0.04 -0.01 0.00 -0.01 13 1 -0.20 0.06 0.19 -0.34 0.02 0.27 0.00 -0.02 -0.03 14 6 -0.03 -0.01 0.05 -0.01 0.04 0.01 0.00 0.00 0.00 15 1 -0.27 0.26 0.21 -0.27 -0.11 0.05 0.04 0.01 -0.02 16 1 -0.32 0.02 -0.06 0.45 -0.02 -0.02 -0.01 0.00 -0.02 16 17 18 A A A Frequencies -- 954.6987 973.5324 1035.6206 Red. masses -- 1.3242 1.4213 1.1319 Frc consts -- 0.7111 0.7937 0.7152 IR Inten -- 5.4568 2.0767 0.7649 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.01 -0.01 0.00 0.00 0.04 0.00 -0.02 2 1 -0.21 -0.02 0.07 0.04 -0.01 0.00 -0.29 -0.10 0.10 3 1 -0.21 -0.02 0.10 0.00 0.02 0.01 -0.28 -0.05 0.16 4 6 -0.02 -0.03 0.01 0.01 0.00 0.00 -0.04 0.00 0.02 5 1 -0.21 0.02 0.10 0.00 0.02 -0.01 0.28 -0.05 -0.16 6 1 -0.20 0.02 0.07 -0.04 -0.01 0.00 0.29 -0.10 -0.10 7 6 -0.01 0.10 0.03 0.02 0.02 -0.02 -0.03 0.03 0.02 8 1 -0.04 0.11 -0.42 -0.17 -0.01 0.05 0.19 0.08 -0.27 9 1 0.31 -0.23 0.01 0.20 0.00 -0.07 0.39 0.02 -0.12 10 6 0.04 0.02 -0.03 -0.10 -0.02 0.08 0.01 -0.02 -0.02 11 1 -0.10 -0.11 0.17 0.48 0.04 -0.42 0.03 -0.07 0.00 12 6 0.04 -0.02 -0.03 0.10 -0.02 -0.08 -0.01 -0.02 0.02 13 1 -0.10 0.11 0.17 -0.48 0.03 0.42 -0.03 -0.07 0.00 14 6 -0.01 -0.10 0.03 -0.02 0.02 0.02 0.03 0.03 -0.02 15 1 0.31 0.23 0.01 -0.20 0.00 0.07 -0.39 0.02 0.12 16 1 -0.04 -0.11 -0.42 0.17 -0.01 -0.05 -0.19 0.07 0.27 19 20 21 A A A Frequencies -- 1047.8463 1092.2372 1092.7266 Red. masses -- 1.4825 1.2257 1.3170 Frc consts -- 0.9590 0.8615 0.9265 IR Inten -- 10.1473 99.0789 14.3641 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.01 0.01 0.00 -0.01 -0.10 -0.01 0.03 2 1 -0.20 -0.04 0.05 -0.23 -0.08 0.08 0.45 0.04 -0.10 3 1 -0.13 -0.02 0.08 -0.20 -0.04 0.11 0.35 0.11 -0.18 4 6 -0.03 0.00 0.01 0.07 -0.01 -0.03 0.07 -0.01 -0.01 5 1 0.13 -0.01 -0.08 -0.37 0.10 0.19 -0.14 0.06 0.07 6 1 0.20 -0.04 -0.05 -0.46 0.08 0.12 -0.20 -0.02 0.03 7 6 0.01 -0.10 -0.04 0.04 0.01 -0.03 -0.08 -0.04 0.05 8 1 0.39 -0.05 0.28 -0.14 -0.03 0.11 0.39 0.04 -0.14 9 1 -0.15 0.31 -0.10 -0.21 0.00 0.06 0.42 0.15 -0.18 10 6 0.01 0.06 0.07 0.01 0.02 0.02 0.01 0.01 -0.01 11 1 0.04 0.20 -0.06 0.00 0.08 -0.02 0.00 0.05 -0.03 12 6 -0.01 0.06 -0.07 0.00 -0.01 0.02 -0.01 0.02 0.00 13 1 -0.04 0.20 0.06 0.00 -0.03 0.01 0.00 0.09 0.04 14 6 -0.01 -0.10 0.04 0.07 -0.03 -0.06 0.04 -0.03 -0.02 15 1 0.15 0.31 0.10 -0.42 0.09 0.15 -0.19 0.11 0.10 16 1 -0.39 -0.05 -0.28 -0.34 0.04 0.17 -0.21 0.01 0.04 22 23 24 A A A Frequencies -- 1132.4369 1176.4435 1247.8581 Red. masses -- 1.4926 1.2992 1.1550 Frc consts -- 1.1278 1.0594 1.0596 IR Inten -- 0.3246 3.2343 0.8770 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.14 -0.01 0.00 0.00 0.01 0.00 0.00 2 1 0.03 0.44 -0.17 0.04 0.00 -0.01 -0.01 0.01 -0.01 3 1 -0.14 -0.46 -0.12 0.05 0.01 -0.03 -0.04 0.00 0.03 4 6 -0.05 0.00 -0.14 -0.01 0.00 0.00 -0.01 0.00 0.00 5 1 0.14 -0.46 0.12 0.05 -0.01 -0.03 0.04 0.00 -0.03 6 1 -0.03 0.44 0.17 0.04 0.00 -0.01 0.01 0.01 0.01 7 6 -0.01 0.00 0.00 -0.04 0.04 -0.02 0.05 0.00 0.05 8 1 0.03 0.00 -0.02 -0.04 0.06 -0.14 0.03 -0.01 0.08 9 1 0.07 0.04 -0.04 -0.04 0.17 -0.05 0.12 -0.20 0.10 10 6 0.00 0.00 0.00 0.06 0.07 0.04 -0.01 -0.03 -0.02 11 1 0.01 0.01 -0.01 -0.20 0.60 -0.13 -0.26 0.55 -0.21 12 6 0.00 0.00 0.00 0.06 -0.07 0.04 0.01 -0.03 0.02 13 1 -0.01 0.01 0.01 -0.20 -0.60 -0.13 0.26 0.55 0.21 14 6 0.01 0.00 0.00 -0.03 -0.04 -0.02 -0.05 0.00 -0.05 15 1 -0.07 0.04 0.04 -0.04 -0.17 -0.05 -0.12 -0.20 -0.10 16 1 -0.03 0.00 0.02 -0.04 -0.06 -0.14 -0.03 -0.01 -0.08 25 26 27 A A A Frequencies -- 1298.0821 1306.1428 1324.1753 Red. masses -- 1.1636 1.0427 1.1123 Frc consts -- 1.1552 1.0481 1.1491 IR Inten -- 4.1883 0.3238 23.8831 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.04 0.00 0.01 -0.07 0.00 2 1 0.02 -0.01 0.00 -0.11 0.44 -0.22 -0.15 0.40 -0.26 3 1 0.03 0.00 -0.02 0.08 0.43 0.23 0.07 0.39 0.28 4 6 -0.01 0.00 0.00 0.00 -0.04 0.00 0.00 -0.07 0.00 5 1 0.03 0.00 -0.02 0.08 -0.43 0.23 -0.07 0.39 -0.29 6 1 0.02 0.01 0.00 -0.11 -0.44 -0.22 0.15 0.41 0.26 7 6 -0.02 -0.01 -0.03 0.00 0.01 -0.01 0.00 0.00 0.00 8 1 -0.16 0.01 -0.30 -0.04 0.00 0.02 -0.01 0.00 -0.02 9 1 -0.19 0.42 -0.12 -0.04 -0.02 0.01 0.01 0.02 -0.01 10 6 0.04 0.04 0.05 0.01 0.00 0.01 0.00 0.00 0.00 11 1 0.19 -0.29 0.16 0.00 -0.01 0.01 0.00 -0.01 0.00 12 6 0.04 -0.04 0.05 0.01 0.00 0.01 0.00 0.00 0.00 13 1 0.18 0.30 0.16 0.00 0.01 0.01 0.00 -0.01 0.00 14 6 -0.02 0.01 -0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 15 1 -0.19 -0.42 -0.12 -0.04 0.02 0.01 -0.01 0.02 0.01 16 1 -0.16 -0.02 -0.30 -0.04 0.00 0.02 0.01 0.00 0.02 28 29 30 A A A Frequencies -- 1328.2340 1388.7057 1443.9800 Red. masses -- 1.1035 2.1695 3.9004 Frc consts -- 1.1471 2.4651 4.7916 IR Inten -- 9.6722 15.5390 1.3755 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.04 0.01 -0.07 0.25 0.03 2 1 0.00 0.02 -0.01 0.08 -0.03 0.02 0.30 -0.05 0.12 3 1 0.00 0.00 0.01 0.05 -0.02 -0.08 0.14 -0.04 -0.31 4 6 0.00 0.00 0.00 -0.02 -0.04 0.01 -0.07 -0.26 0.03 5 1 0.00 0.00 -0.01 0.05 0.02 -0.08 0.14 0.04 -0.31 6 1 0.00 0.02 0.01 0.08 0.03 0.02 0.30 0.06 0.12 7 6 -0.03 0.02 -0.03 -0.10 0.07 -0.12 0.03 0.08 -0.06 8 1 0.26 0.01 0.42 0.25 0.06 0.41 -0.24 0.02 -0.05 9 1 0.15 -0.44 0.09 0.01 -0.32 0.01 -0.25 -0.08 0.09 10 6 -0.02 0.03 -0.03 0.07 0.12 0.06 0.05 -0.21 0.04 11 1 0.06 -0.17 0.05 0.15 -0.18 0.18 -0.09 0.03 0.01 12 6 0.02 0.03 0.03 0.07 -0.12 0.06 0.05 0.21 0.04 13 1 -0.05 -0.17 -0.05 0.15 0.18 0.18 -0.09 -0.03 0.01 14 6 0.03 0.02 0.03 -0.10 -0.07 -0.12 0.03 -0.08 -0.06 15 1 -0.15 -0.44 -0.09 0.01 0.32 0.01 -0.25 0.08 0.09 16 1 -0.26 0.00 -0.42 0.25 -0.06 0.41 -0.24 -0.02 -0.05 31 32 33 A A A Frequencies -- 1605.9127 1609.7483 2704.6479 Red. masses -- 8.9514 7.0486 1.0872 Frc consts -- 13.6014 10.7614 4.6857 IR Inten -- 1.6009 0.1671 0.7353 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.39 -0.01 0.01 0.01 -0.01 -0.02 0.00 -0.05 2 1 0.08 0.00 0.19 0.00 -0.02 0.02 0.06 0.26 0.39 3 1 -0.11 -0.01 -0.18 -0.05 -0.03 0.02 0.24 -0.27 0.33 4 6 0.01 -0.39 -0.01 -0.01 0.01 0.01 0.02 0.00 0.05 5 1 -0.11 0.00 -0.18 0.06 -0.03 -0.02 -0.24 -0.27 -0.33 6 1 0.08 0.00 0.19 0.00 -0.02 -0.02 -0.06 0.26 -0.39 7 6 0.12 -0.15 0.13 0.20 -0.18 0.20 0.00 0.01 0.01 8 1 0.05 -0.09 0.04 -0.02 -0.16 -0.09 0.01 -0.08 0.00 9 1 0.11 0.14 0.02 0.09 0.16 0.09 -0.05 -0.05 -0.14 10 6 -0.14 0.35 -0.12 -0.25 0.21 -0.23 0.00 0.00 0.00 11 1 0.01 0.03 -0.07 0.08 -0.37 0.00 0.02 0.02 0.03 12 6 -0.14 -0.35 -0.12 0.25 0.21 0.23 0.00 0.00 0.00 13 1 0.01 -0.03 -0.07 -0.08 -0.37 0.00 -0.02 0.02 -0.03 14 6 0.12 0.15 0.13 -0.20 -0.19 -0.20 0.00 0.01 -0.01 15 1 0.11 -0.13 0.01 -0.09 0.16 -0.09 0.05 -0.05 0.14 16 1 0.05 0.09 0.05 0.02 -0.16 0.09 -0.01 -0.08 0.00 34 35 36 A A A Frequencies -- 2708.7252 2711.7563 2735.7721 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7091 4.7169 4.8807 IR Inten -- 26.4212 10.0219 86.9730 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 0.01 -0.03 0.00 -0.06 2 1 0.00 -0.02 -0.02 -0.01 -0.07 -0.10 0.06 0.27 0.39 3 1 -0.03 0.04 -0.04 -0.06 0.07 -0.08 0.24 -0.29 0.35 4 6 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.03 0.00 -0.06 5 1 -0.03 -0.03 -0.04 0.06 0.07 0.09 0.24 0.29 0.34 6 1 0.00 0.01 -0.02 0.02 -0.07 0.10 0.06 -0.27 0.39 7 6 -0.01 -0.04 -0.04 0.01 0.04 0.04 0.00 -0.01 0.00 8 1 -0.05 0.35 0.01 0.06 -0.37 -0.01 -0.01 0.06 0.00 9 1 0.18 0.16 0.52 -0.17 -0.16 -0.49 0.01 0.01 0.03 10 6 0.01 0.00 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 11 1 -0.09 -0.08 -0.11 0.11 0.10 0.14 -0.02 -0.02 -0.02 12 6 0.01 0.00 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 13 1 -0.09 0.08 -0.11 -0.11 0.10 -0.13 -0.02 0.02 -0.02 14 6 -0.01 0.04 -0.04 -0.01 0.04 -0.04 0.00 0.00 0.00 15 1 0.18 -0.16 0.53 0.16 -0.15 0.48 0.01 -0.01 0.03 16 1 -0.05 -0.36 0.01 -0.05 -0.36 0.01 -0.01 -0.06 0.00 37 38 39 A A A Frequencies -- 2752.0732 2758.4129 2762.5862 Red. masses -- 1.0730 1.0529 1.0516 Frc consts -- 4.7882 4.7201 4.7288 IR Inten -- 65.9106 90.7459 28.0319 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 -0.03 -0.01 -0.01 0.02 0.00 2 1 -0.01 -0.02 -0.04 0.07 0.21 0.36 -0.04 -0.13 -0.21 3 1 0.01 -0.01 0.02 -0.19 0.19 -0.28 0.11 -0.11 0.16 4 6 0.00 0.00 0.00 0.01 0.03 -0.01 0.01 0.02 0.00 5 1 -0.01 -0.01 -0.02 -0.19 -0.20 -0.28 -0.11 -0.12 -0.16 6 1 0.01 -0.02 0.04 0.07 -0.21 0.36 0.04 -0.13 0.21 7 6 0.00 0.02 0.01 0.00 0.02 0.00 0.01 -0.03 0.02 8 1 0.02 -0.16 -0.01 0.04 -0.28 -0.03 -0.06 0.50 0.05 9 1 -0.04 -0.03 -0.11 0.02 0.03 0.07 -0.10 -0.13 -0.32 10 6 0.03 0.03 0.03 0.01 0.01 0.02 0.00 0.00 0.00 11 1 -0.37 -0.32 -0.47 -0.16 -0.14 -0.20 -0.01 -0.01 -0.01 12 6 -0.03 0.03 -0.03 0.01 -0.01 0.02 0.00 0.00 0.00 13 1 0.37 -0.32 0.47 -0.16 0.14 -0.20 0.02 -0.02 0.03 14 6 0.00 0.02 -0.01 0.00 -0.02 0.00 -0.01 -0.03 -0.02 15 1 0.04 -0.03 0.11 0.02 -0.04 0.07 0.11 -0.13 0.32 16 1 -0.02 -0.16 0.01 0.03 0.28 -0.03 0.06 0.50 -0.05 40 41 42 A A A Frequencies -- 2763.7444 2771.6654 2774.1109 Red. masses -- 1.0706 1.0499 1.0525 Frc consts -- 4.8182 4.7522 4.7721 IR Inten -- 118.0666 24.8064 141.0294 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.01 0.01 -0.02 0.00 0.01 -0.04 0.00 2 1 0.03 0.10 0.17 0.04 0.11 0.20 0.07 0.22 0.37 3 1 -0.07 0.08 -0.11 -0.12 0.12 -0.18 -0.21 0.22 -0.31 4 6 0.00 0.01 0.00 0.01 0.02 0.00 -0.01 -0.04 0.00 5 1 -0.07 -0.07 -0.10 -0.13 -0.13 -0.18 0.21 0.22 0.31 6 1 0.03 -0.10 0.16 0.04 -0.12 0.20 -0.07 0.22 -0.37 7 6 -0.01 0.00 -0.02 0.01 -0.03 0.02 0.01 -0.01 0.01 8 1 0.01 -0.10 -0.02 -0.06 0.51 0.05 -0.03 0.26 0.03 9 1 0.07 0.07 0.20 -0.09 -0.12 -0.29 -0.06 -0.07 -0.19 10 6 -0.03 -0.02 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 11 1 0.34 0.29 0.43 0.04 0.03 0.04 -0.04 -0.03 -0.05 12 6 -0.03 0.02 -0.04 0.00 0.01 0.00 0.00 0.00 0.00 13 1 0.34 -0.29 0.42 0.04 -0.03 0.04 0.04 -0.03 0.05 14 6 -0.01 0.00 -0.02 0.01 0.03 0.02 -0.01 -0.01 -0.01 15 1 0.07 -0.07 0.20 -0.09 0.12 -0.29 0.06 -0.07 0.18 16 1 0.01 0.09 -0.01 -0.06 -0.51 0.05 0.03 0.26 -0.03 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 410.26562 466.78130 734.91954 X 0.99964 -0.00106 0.02685 Y 0.00105 1.00000 0.00008 Z -0.02685 -0.00005 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21112 0.18556 0.11785 Rotational constants (GHZ): 4.39896 3.86635 2.45570 1 imaginary frequencies ignored. Zero-point vibrational energy 339295.4 (Joules/Mol) 81.09356 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.77 288.51 391.80 510.84 585.38 (Kelvin) 672.54 852.35 952.54 1025.75 1146.39 1241.95 1291.97 1329.71 1333.82 1373.60 1400.69 1490.03 1507.62 1571.48 1572.19 1629.32 1692.64 1795.39 1867.65 1879.25 1905.19 1911.03 1998.04 2077.56 2310.55 2316.07 3891.38 3897.25 3901.61 3936.16 3959.61 3968.74 3974.74 3976.41 3987.80 3991.32 Zero-point correction= 0.129231 (Hartree/Particle) Thermal correction to Energy= 0.135649 Thermal correction to Enthalpy= 0.136593 Thermal correction to Gibbs Free Energy= 0.099766 Sum of electronic and zero-point Energies= 0.242091 Sum of electronic and thermal Energies= 0.248509 Sum of electronic and thermal Enthalpies= 0.249453 Sum of electronic and thermal Free Energies= 0.212627 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.121 24.777 77.508 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.445 Vibrational 83.344 18.815 11.934 Vibration 1 0.616 1.908 2.735 Vibration 2 0.638 1.839 2.128 Vibration 3 0.675 1.724 1.581 Vibration 4 0.731 1.565 1.144 Vibration 5 0.772 1.455 0.938 Vibration 6 0.825 1.322 0.745 Vibration 7 0.950 1.048 0.463 Q Log10(Q) Ln(Q) Total Bot 0.129038D-45 -45.889284 -105.663981 Total V=0 0.356972D+14 13.552634 31.206093 Vib (Bot) 0.328748D-58 -58.483137 -134.662399 Vib (Bot) 1 0.139933D+01 0.145920 0.335993 Vib (Bot) 2 0.994170D+00 -0.002539 -0.005847 Vib (Bot) 3 0.708853D+00 -0.149444 -0.344107 Vib (Bot) 4 0.517930D+00 -0.285729 -0.657914 Vib (Bot) 5 0.435865D+00 -0.360648 -0.830422 Vib (Bot) 6 0.361622D+00 -0.441745 -1.017156 Vib (Bot) 7 0.254019D+00 -0.595134 -1.370346 Vib (V=0) 0.909455D+01 0.958781 2.207675 Vib (V=0) 1 0.198598D+01 0.297974 0.686110 Vib (V=0) 2 0.161282D+01 0.207587 0.477986 Vib (V=0) 3 0.136745D+01 0.135912 0.312949 Vib (V=0) 4 0.121990D+01 0.086323 0.198767 Vib (V=0) 5 0.116331D+01 0.065695 0.151268 Vib (V=0) 6 0.111707D+01 0.048079 0.110706 Vib (V=0) 7 0.106083D+01 0.025644 0.059048 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134294D+06 5.128056 11.807784 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000026633 0.000002582 0.000006659 2 1 -0.000004409 -0.000005959 -0.000032374 3 1 -0.000003603 0.000003303 -0.000011345 4 6 -0.000011376 0.000019776 -0.000006410 5 1 -0.000004041 0.000001973 0.000004615 6 1 0.000007852 -0.000010007 0.000045208 7 6 -0.000008717 -0.000006685 0.000012237 8 1 -0.000000163 -0.000002193 -0.000000447 9 1 0.000010724 0.000002820 0.000019892 10 6 -0.000021771 0.000018124 0.000021398 11 1 0.000001010 0.000000345 -0.000001058 12 6 0.000008250 -0.000007043 -0.000012122 13 1 -0.000000255 -0.000000204 -0.000000826 14 6 -0.000000720 -0.000017199 -0.000020117 15 1 -0.000004985 0.000002539 -0.000024749 16 1 0.000005570 -0.000002172 -0.000000560 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045208 RMS 0.000013329 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000026604 RMS 0.000006444 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 --- -0.11031 0.00225 0.00648 0.00770 0.00990 Eigenvalues --- 0.01117 0.01318 0.01405 0.01534 0.01651 Eigenvalues --- 0.01886 0.02198 0.02295 0.02466 0.02892 Eigenvalues --- 0.03422 0.04133 0.04330 0.04943 0.05238 Eigenvalues --- 0.06384 0.06482 0.07620 0.08354 0.09403 Eigenvalues --- 0.10744 0.10960 0.13415 0.20597 0.20862 Eigenvalues --- 0.23190 0.24602 0.25952 0.26540 0.26960 Eigenvalues --- 0.27506 0.27669 0.27867 0.39157 0.55700 Eigenvalues --- 0.55889 0.64758 Eigenvectors required to have negative eigenvalues: R10 R5 R9 D8 A29 1 0.28567 0.25366 0.23188 0.21528 -0.21015 R4 A34 A15 D4 A20 1 0.20846 0.20549 -0.18725 -0.18425 0.18278 Angle between quadratic step and forces= 51.60 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00032651 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04715 0.00002 0.00000 0.00005 0.00005 2.04720 R2 2.04626 -0.00001 0.00000 -0.00007 -0.00007 2.04619 R3 2.61114 0.00000 0.00000 0.00000 0.00000 2.61114 R4 4.40761 0.00001 0.00000 0.00077 0.00077 4.40838 R5 4.49139 0.00002 0.00000 0.00108 0.00108 4.49246 R6 4.29921 0.00001 0.00000 0.00066 0.00066 4.29987 R7 2.04616 0.00000 0.00000 0.00003 0.00003 2.04619 R8 2.04728 -0.00002 0.00000 -0.00008 -0.00008 2.04720 R9 4.40946 -0.00002 0.00000 -0.00108 -0.00108 4.40838 R10 4.49395 -0.00003 0.00000 -0.00149 -0.00149 4.49246 R11 2.04456 0.00000 0.00000 -0.00002 -0.00002 2.04454 R12 2.05137 0.00002 0.00000 0.00004 0.00004 2.05141 R13 2.60740 0.00001 0.00000 -0.00003 -0.00003 2.60738 R14 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R15 2.66663 -0.00001 0.00000 -0.00002 -0.00002 2.66661 R16 2.05918 0.00000 0.00000 -0.00001 -0.00001 2.05918 R17 2.60734 0.00000 0.00000 0.00004 0.00004 2.60738 R18 2.05142 -0.00001 0.00000 -0.00002 -0.00002 2.05141 R19 2.04451 0.00000 0.00000 0.00002 0.00002 2.04454 A1 1.99328 0.00000 0.00000 -0.00004 -0.00004 1.99325 A2 2.10574 0.00000 0.00000 0.00000 0.00000 2.10574 A3 2.04313 0.00000 0.00000 -0.00017 -0.00017 2.04296 A4 2.11003 0.00000 0.00000 0.00010 0.00010 2.11013 A5 1.72108 0.00000 0.00000 0.00005 0.00005 1.72113 A6 1.09620 0.00000 0.00000 0.00015 0.00015 1.09635 A7 2.11017 0.00000 0.00000 -0.00004 -0.00004 2.11013 A8 2.10575 0.00000 0.00000 -0.00001 -0.00001 2.10574 A9 1.72123 0.00000 0.00000 -0.00010 -0.00010 1.72113 A10 1.99323 0.00000 0.00000 0.00002 0.00002 1.99325 A11 1.28214 0.00000 0.00000 0.00021 0.00021 1.28235 A12 2.04297 0.00000 0.00000 0.00000 0.00000 2.04296 A13 1.09632 0.00000 0.00000 0.00003 0.00003 1.09635 A14 1.49528 0.00000 0.00000 -0.00008 -0.00008 1.49521 A15 1.98686 -0.00001 0.00000 -0.00034 -0.00034 1.98652 A16 1.57638 0.00001 0.00000 0.00012 0.00012 1.57650 A17 1.97859 0.00000 0.00000 0.00003 0.00003 1.97862 A18 2.11106 0.00000 0.00000 0.00007 0.00007 2.11113 A19 2.12518 0.00000 0.00000 0.00002 0.00002 2.12521 A20 1.13245 0.00000 0.00000 0.00029 0.00029 1.13274 A21 1.41962 0.00000 0.00000 0.00033 0.00033 1.41994 A22 2.09685 0.00000 0.00000 0.00000 0.00000 2.09686 A23 2.10686 -0.00001 0.00000 -0.00002 -0.00002 2.10684 A24 2.06544 0.00000 0.00000 0.00001 0.00001 2.06545 A25 2.06542 0.00000 0.00000 0.00003 0.00003 2.06545 A26 2.10688 0.00001 0.00000 -0.00004 -0.00004 2.10684 A27 2.09685 0.00000 0.00000 0.00001 0.00001 2.09686 A28 1.57652 0.00000 0.00000 -0.00002 -0.00002 1.57650 A29 1.98630 0.00000 0.00000 0.00022 0.00022 1.98652 A30 1.49514 0.00000 0.00000 0.00006 0.00006 1.49520 A31 2.12521 0.00001 0.00000 -0.00001 -0.00001 2.12521 A32 2.11114 0.00000 0.00000 -0.00001 -0.00001 2.11113 A33 1.97870 0.00000 0.00000 -0.00008 -0.00008 1.97862 A34 1.13289 0.00000 0.00000 -0.00015 -0.00015 1.13274 D1 1.56387 0.00000 0.00000 0.00006 0.00006 1.56393 D2 -1.97839 0.00001 0.00000 0.00024 0.00024 -1.97815 D3 0.11391 0.00000 0.00000 0.00015 0.00015 0.11406 D4 -2.71479 0.00000 0.00000 0.00050 0.00050 -2.71429 D5 -0.00042 0.00000 0.00000 0.00042 0.00042 0.00000 D6 2.24493 0.00000 0.00000 0.00032 0.00032 2.24525 D7 -0.00066 0.00000 0.00000 0.00066 0.00066 0.00000 D8 2.71371 0.00000 0.00000 0.00058 0.00058 2.71429 D9 -1.32413 0.00000 0.00000 0.00048 0.00048 -1.32365 D10 1.32296 0.00000 0.00000 0.00069 0.00069 1.32365 D11 -2.24585 0.00001 0.00000 0.00061 0.00061 -2.24525 D12 -0.00050 0.00001 0.00000 0.00050 0.00050 0.00000 D13 -0.24697 0.00000 0.00000 -0.00038 -0.00038 -0.24734 D14 2.03982 -0.00001 0.00000 -0.00045 -0.00045 2.03938 D15 -2.22388 0.00000 0.00000 -0.00031 -0.00031 -2.22418 D16 -0.24006 0.00000 0.00000 -0.00035 -0.00035 -0.24040 D17 1.94701 0.00000 0.00000 -0.00036 -0.00036 1.94665 D18 1.97810 0.00000 0.00000 0.00004 0.00004 1.97815 D19 -1.56389 0.00000 0.00000 -0.00004 -0.00004 -1.56393 D20 -0.11427 0.00000 0.00000 0.00021 0.00021 -0.11406 D21 -2.03895 0.00000 0.00000 -0.00042 -0.00042 -2.03937 D22 2.15345 0.00000 0.00000 -0.00041 -0.00041 2.15304 D23 0.24787 0.00000 0.00000 -0.00053 -0.00053 0.24734 D24 -1.94611 -0.00001 0.00000 -0.00054 -0.00054 -1.94665 D25 0.24089 0.00000 0.00000 -0.00049 -0.00049 0.24041 D26 2.22471 -0.00001 0.00000 -0.00053 -0.00053 2.22419 D27 0.10869 0.00000 0.00000 0.00013 0.00013 0.10883 D28 -0.28717 0.00000 0.00000 0.00033 0.00033 -0.28684 D29 1.78070 0.00000 0.00000 -0.00011 -0.00011 1.78059 D30 1.38484 0.00000 0.00000 0.00009 0.00009 1.38493 D31 -1.74669 0.00000 0.00000 0.00022 0.00022 -1.74647 D32 -2.14256 0.00000 0.00000 0.00042 0.00042 -2.14214 D33 1.47358 0.00000 0.00000 0.00028 0.00028 1.47386 D34 -1.48586 0.00001 0.00000 0.00032 0.00032 -1.48554 D35 -0.01249 0.00000 0.00000 0.00030 0.00030 -0.01219 D36 -2.97193 0.00000 0.00000 0.00034 0.00034 -2.97159 D37 -2.73948 0.00000 0.00000 -0.00005 -0.00005 -2.73953 D38 0.58426 0.00000 0.00000 -0.00001 -0.00001 0.58425 D39 2.96243 0.00000 0.00000 0.00018 0.00018 2.96261 D40 -0.00017 0.00000 0.00000 0.00017 0.00017 0.00000 D41 -0.00022 0.00000 0.00000 0.00022 0.00022 0.00000 D42 -2.96283 0.00000 0.00000 0.00021 0.00022 -2.96261 D43 1.48526 0.00001 0.00000 0.00029 0.00029 1.48554 D44 -0.58428 0.00000 0.00000 0.00003 0.00003 -0.58425 D45 2.97125 0.00000 0.00000 0.00035 0.00035 2.97159 D46 -1.47414 0.00000 0.00000 0.00027 0.00027 -1.47386 D47 2.73951 0.00000 0.00000 0.00002 0.00002 2.73953 D48 0.01186 0.00000 0.00000 0.00033 0.00033 0.01219 D49 -0.10901 0.00000 0.00000 0.00019 0.00019 -0.10883 D50 1.74615 0.00001 0.00000 0.00033 0.00033 1.74647 D51 -1.78064 0.00001 0.00000 0.00005 0.00005 -1.78059 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000997 0.001800 YES RMS Displacement 0.000327 0.001200 YES Predicted change in Energy=-7.210040D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0833 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0828 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3818 -DE/DX = 0.0 ! ! R4 R(1,9) 2.3324 -DE/DX = 0.0 ! ! R5 R(2,7) 2.3767 -DE/DX = 0.0 ! ! R6 R(3,9) 2.275 -DE/DX = 0.0 ! ! R7 R(4,5) 1.0828 -DE/DX = 0.0 ! ! R8 R(4,6) 1.0834 -DE/DX = 0.0 ! ! R9 R(4,15) 2.3334 -DE/DX = 0.0 ! ! R10 R(6,14) 2.3781 -DE/DX = 0.0 ! ! R11 R(7,8) 1.0819 -DE/DX = 0.0 ! ! R12 R(7,9) 1.0855 -DE/DX = 0.0 ! ! R13 R(7,10) 1.3798 -DE/DX = 0.0 ! ! R14 R(10,11) 1.0897 -DE/DX = 0.0 ! ! R15 R(10,12) 1.4111 -DE/DX = 0.0 ! ! R16 R(12,13) 1.0897 -DE/DX = 0.0 ! ! R17 R(12,14) 1.3797 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0856 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0819 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.2067 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.6503 -DE/DX = 0.0 ! ! A3 A(2,1,9) 117.063 -DE/DX = 0.0 ! ! A4 A(3,1,4) 120.8957 -DE/DX = 0.0 ! ! A5 A(4,1,9) 98.6104 -DE/DX = 0.0 ! ! A6 A(1,2,7) 62.8076 -DE/DX = 0.0 ! ! A7 A(1,4,5) 120.9037 -DE/DX = 0.0 ! ! A8 A(1,4,6) 120.6508 -DE/DX = 0.0 ! ! A9 A(1,4,15) 98.6194 -DE/DX = 0.0 ! ! A10 A(5,4,6) 114.2034 -DE/DX = 0.0 ! ! A11 A(5,4,15) 73.4615 -DE/DX = 0.0 ! ! A12 A(6,4,15) 117.0535 -DE/DX = 0.0 ! ! A13 A(4,6,14) 62.8147 -DE/DX = 0.0 ! ! A14 A(2,7,8) 85.6732 -DE/DX = 0.0 ! ! A15 A(2,7,9) 113.839 -DE/DX = 0.0 ! ! A16 A(2,7,10) 90.32 -DE/DX = 0.0 ! ! A17 A(8,7,9) 113.3649 -DE/DX = 0.0 ! ! A18 A(8,7,10) 120.9549 -DE/DX = 0.0 ! ! A19 A(9,7,10) 121.7639 -DE/DX = 0.0 ! ! A20 A(1,9,7) 64.8848 -DE/DX = 0.0 ! ! A21 A(3,9,7) 81.3381 -DE/DX = 0.0 ! ! A22 A(7,10,11) 120.1407 -DE/DX = 0.0 ! ! A23 A(7,10,12) 120.7144 -DE/DX = 0.0 ! ! A24 A(11,10,12) 118.3412 -DE/DX = 0.0 ! ! A25 A(10,12,13) 118.3399 -DE/DX = 0.0 ! ! A26 A(10,12,14) 120.7154 -DE/DX = 0.0 ! ! A27 A(13,12,14) 120.1405 -DE/DX = 0.0 ! ! A28 A(6,14,12) 90.3282 -DE/DX = 0.0 ! ! A29 A(6,14,15) 113.8065 -DE/DX = 0.0 ! ! A30 A(6,14,16) 85.6654 -DE/DX = 0.0 ! ! A31 A(12,14,15) 121.7657 -DE/DX = 0.0 ! ! A32 A(12,14,16) 120.9594 -DE/DX = 0.0 ! ! A33 A(15,14,16) 113.3711 -DE/DX = 0.0 ! ! A34 A(4,15,14) 64.91 -DE/DX = 0.0 ! ! D1 D(3,1,2,7) 89.6031 -DE/DX = 0.0 ! ! D2 D(4,1,2,7) -113.3534 -DE/DX = 0.0 ! ! D3 D(9,1,2,7) 6.5264 -DE/DX = 0.0 ! ! D4 D(2,1,4,5) -155.5462 -DE/DX = 0.0 ! ! D5 D(2,1,4,6) -0.0243 -DE/DX = 0.0 ! ! D6 D(2,1,4,15) 128.6248 -DE/DX = 0.0 ! ! D7 D(3,1,4,5) -0.0379 -DE/DX = 0.0 ! ! D8 D(3,1,4,6) 155.484 -DE/DX = 0.0 ! ! D9 D(3,1,4,15) -75.8669 -DE/DX = 0.0 ! ! D10 D(9,1,4,5) 75.8002 -DE/DX = 0.0 ! ! D11 D(9,1,4,6) -128.678 -DE/DX = 0.0 ! ! D12 D(9,1,4,15) -0.0288 -DE/DX = 0.0 ! ! D13 D(2,1,9,7) -14.1501 -DE/DX = 0.0 ! ! D14 D(4,1,9,7) 116.8733 -DE/DX = 0.0 ! ! D15 D(1,2,7,8) -127.4189 -DE/DX = 0.0 ! ! D16 D(1,2,7,9) -13.7543 -DE/DX = 0.0 ! ! D17 D(1,2,7,10) 111.5556 -DE/DX = 0.0 ! ! D18 D(1,4,6,14) 113.337 -DE/DX = 0.0 ! ! D19 D(5,4,6,14) -89.6041 -DE/DX = 0.0 ! ! D20 D(15,4,6,14) -6.5473 -DE/DX = 0.0 ! ! D21 D(1,4,15,14) -116.8232 -DE/DX = 0.0 ! ! D22 D(5,4,15,14) 123.3836 -DE/DX = 0.0 ! ! D23 D(6,4,15,14) 14.202 -DE/DX = 0.0 ! ! D24 D(4,6,14,12) -111.5039 -DE/DX = 0.0 ! ! D25 D(4,6,14,15) 13.8022 -DE/DX = 0.0 ! ! D26 D(4,6,14,16) 127.4666 -DE/DX = 0.0 ! ! D27 D(2,7,9,1) 6.2277 -DE/DX = 0.0 ! ! D28 D(2,7,9,3) -16.4536 -DE/DX = 0.0 ! ! D29 D(8,7,9,1) 102.0268 -DE/DX = 0.0 ! ! D30 D(8,7,9,3) 79.3455 -DE/DX = 0.0 ! ! D31 D(10,7,9,1) -100.0782 -DE/DX = 0.0 ! ! D32 D(10,7,9,3) -122.7595 -DE/DX = 0.0 ! ! D33 D(2,7,10,11) 84.4301 -DE/DX = 0.0 ! ! D34 D(2,7,10,12) -85.1337 -DE/DX = 0.0 ! ! D35 D(8,7,10,11) -0.7154 -DE/DX = 0.0 ! ! D36 D(8,7,10,12) -170.2792 -DE/DX = 0.0 ! ! D37 D(9,7,10,11) -156.9608 -DE/DX = 0.0 ! ! D38 D(9,7,10,12) 33.4754 -DE/DX = 0.0 ! ! D39 D(7,10,12,13) 169.7348 -DE/DX = 0.0 ! ! D40 D(7,10,12,14) -0.0099 -DE/DX = 0.0 ! ! D41 D(11,10,12,13) -0.0129 -DE/DX = 0.0 ! ! D42 D(11,10,12,14) -169.7576 -DE/DX = 0.0 ! ! D43 D(10,12,14,6) 85.099 -DE/DX = 0.0 ! ! D44 D(10,12,14,15) -33.4768 -DE/DX = 0.0 ! ! D45 D(10,12,14,16) 170.24 -DE/DX = 0.0 ! ! D46 D(13,12,14,6) -84.4617 -DE/DX = 0.0 ! ! D47 D(13,12,14,15) 156.9625 -DE/DX = 0.0 ! ! D48 D(13,12,14,16) 0.6793 -DE/DX = 0.0 ! ! D49 D(6,14,15,4) -6.2459 -DE/DX = 0.0 ! ! D50 D(12,14,15,4) 100.047 -DE/DX = 0.0 ! ! D51 D(16,14,15,4) -102.0232 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-293|Freq|RPM6|ZDO|C6H10|MAS314|06-Dec-2016| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Titl e Card Required||0,1|C,2.5471275726,1.2247790712,-1.6388868885|H,1.769 0406888,0.6801990244,-2.1600002243|H,3.4545778044,0.6565634036,-1.4770 324243|C,2.5673050506,2.6063544502,-1.6484518088|H,3.4907679881,3.1501 243138,-1.4937118514|H,1.8055255334,3.1661963686,-2.1775695064|C,1.798 6469073,0.5289275848,0.2117350213|H,1.7851979917,-0.5424781206,0.06176 96479|H,2.7180057984,0.8889779001,0.6628881889|C,0.6247406469,1.250768 287,0.2801518223|H,-0.3349433902,0.7462399641,0.1713594463|C,0.6446538 04,2.6617145258,0.2707996644|H,-0.3004211165,3.1916176969,0.1549351047 |C,1.8384224128,3.3491769339,0.1932487302|H,2.7473014945,2.9693841448, 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File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 06 18:21:11 2016.