Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5616. 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 07-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\3rd year\Transition States\Ex 1\IRC of TS-PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall,phase=(6,8)) pm6 geom=connectivity integr al=grid=ultrafine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1,101=6,102=8/1,23; 2/12=2,17=6,18=5,29=1,40=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=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1,101=6,102=8/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=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; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1,101=6,102=8/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.38289 -1.40948 0.50965 H 0.06639 -1.04046 1.48026 H 0.27124 -2.48008 0.40046 C 1.26194 -0.70283 -0.28491 H 1.84906 -1.21868 -1.04424 C 1.25873 0.7083 -0.28485 H 1.84378 1.22691 -1.04388 C 0.37605 1.41086 0.50944 H 0.26005 2.48105 0.40047 H 0.0613 1.04042 1.48009 C -1.45772 0.68781 -0.2537 H -1.98649 1.24239 0.51142 H -1.29635 1.24071 -1.17127 C -1.45482 -0.69389 -0.25425 H -1.29041 -1.24547 -1.17203 H -1.98103 -1.25146 0.51039 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.382893 -1.409480 0.509651 2 1 0 0.066391 -1.040463 1.480260 3 1 0 0.271238 -2.480077 0.400462 4 6 0 1.261940 -0.702826 -0.284906 5 1 0 1.849062 -1.218679 -1.044241 6 6 0 1.258734 0.708295 -0.284847 7 1 0 1.843780 1.226912 -1.043883 8 6 0 0.376051 1.410863 0.509436 9 1 0 0.260050 2.481054 0.400466 10 1 0 0.061302 1.040419 1.480094 11 6 0 -1.457722 0.687810 -0.253699 12 1 0 -1.986488 1.242391 0.511417 13 1 0 -1.296349 1.240706 -1.171271 14 6 0 -1.454822 -0.693886 -0.254246 15 1 0 -1.290406 -1.245465 -1.172025 16 1 0 -1.981025 -1.251455 0.510392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085555 0.000000 3 H 1.081927 1.811191 0.000000 4 C 1.379639 2.158506 2.147054 0.000000 5 H 2.144910 3.095607 2.483510 1.089682 0.000000 6 C 2.425551 2.755982 3.407420 1.411125 2.153693 7 H 3.390903 3.830326 4.277942 2.153711 2.445597 8 C 2.820351 2.654692 3.893877 2.425584 3.390894 9 H 3.894004 3.688433 4.961144 3.407435 4.277869 10 H 2.654654 2.080888 3.688302 2.756022 3.830389 11 C 2.892956 2.883828 3.667797 3.054735 3.898009 12 H 3.556176 3.219377 4.355044 3.869145 4.815432 13 H 3.559331 3.753853 4.332655 3.332837 3.994787 14 C 2.114902 2.332963 2.568736 2.716950 3.437317 15 H 2.377996 2.986225 2.536871 2.756067 3.142182 16 H 2.369194 2.275318 2.567934 3.383831 4.133706 6 7 8 9 10 6 C 0.000000 7 H 1.089669 0.000000 8 C 1.379716 2.144963 0.000000 9 H 2.147021 2.483388 1.081961 0.000000 10 H 2.158510 3.095556 1.085575 1.811222 0.000000 11 C 2.716712 3.437286 2.113742 2.567956 2.331910 12 H 3.383897 4.134024 2.368539 2.567787 2.274329 13 H 2.756385 3.142742 2.377110 2.535981 2.985476 14 C 3.054576 3.897918 2.892278 3.667380 2.883467 15 H 3.332023 3.994019 3.558155 4.331695 3.753147 16 H 3.868987 4.815310 3.555804 4.355011 3.219333 11 12 13 14 15 11 C 0.000000 12 H 1.082846 0.000000 13 H 1.083362 1.818718 0.000000 14 C 1.381699 2.148971 2.146787 0.000000 15 H 2.146828 3.083494 2.486178 1.083324 0.000000 16 H 2.149053 2.493852 3.083446 1.082795 1.818658 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3997468 3.8667054 2.4558442 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0507981070 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) = 0.112860278478 A.U. after 16 cycles NFock= 15 Conv=0.23D-08 -V/T= 1.0054 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to 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=1.66D-02 Max=1.26D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.17D-03 Max=3.79D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.76D-04 Max=5.66D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.25D-04 Max=1.07D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.95D-05 Max=1.63D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.80D-06 Max=1.85D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.64D-07 Max=5.08D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.34D-07 Max=1.17D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 17 RMS=2.31D-08 Max=1.66D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.67D-09 Max=2.65D-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. ********************************************************************** Alpha occ. eigenvalues -- -1.05770 -0.95270 -0.92625 -0.80595 -0.75186 Alpha occ. eigenvalues -- -0.65647 -0.61927 -0.58826 -0.53047 -0.51235 Alpha occ. eigenvalues -- -0.50174 -0.46234 -0.46105 -0.44019 -0.42923 Alpha occ. eigenvalues -- -0.32758 -0.32531 Alpha virt. eigenvalues -- 0.01737 0.03065 0.09830 0.18495 0.19368 Alpha virt. eigenvalues -- 0.20970 0.21007 0.21630 0.21825 0.22492 Alpha virt. eigenvalues -- 0.22902 0.23496 0.23825 0.23974 0.24444 Alpha virt. eigenvalues -- 0.24461 0.24928 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268496 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.850794 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.865339 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153813 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862504 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.154009 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862495 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.268338 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865356 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850793 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280280 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862557 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 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.856152 0.000000 0.000000 0.000000 14 C 0.000000 4.280361 0.000000 0.000000 15 H 0.000000 0.000000 0.856162 0.000000 16 H 0.000000 0.000000 0.000000 0.862550 Mulliken charges: 1 1 C -0.268496 2 H 0.149206 3 H 0.134661 4 C -0.153813 5 H 0.137496 6 C -0.154009 7 H 0.137505 8 C -0.268338 9 H 0.134644 10 H 0.149207 11 C -0.280280 12 H 0.137443 13 H 0.143848 14 C -0.280361 15 H 0.143838 16 H 0.137450 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015371 4 C -0.016317 6 C -0.016504 8 C 0.015513 11 C 0.001010 14 C 0.000926 APT charges: 1 1 C -0.268496 2 H 0.149206 3 H 0.134661 4 C -0.153813 5 H 0.137496 6 C -0.154009 7 H 0.137505 8 C -0.268338 9 H 0.134644 10 H 0.149207 11 C -0.280280 12 H 0.137443 13 H 0.143848 14 C -0.280361 15 H 0.143838 16 H 0.137450 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.015371 4 C -0.016317 6 C -0.016504 8 C 0.015513 11 C 0.001010 14 C 0.000926 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5336 Y= -0.0006 Z= 0.1472 Tot= 0.5535 N-N= 1.440507981070D+02 E-N=-2.461511111101D+02 KE=-2.102733095305D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 52.506 -0.010 60.136 -7.626 -0.019 24.965 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000192697 -0.000081005 0.000054907 2 1 0.000013582 0.000004626 0.000005212 3 1 0.000014919 -0.000006667 0.000006966 4 6 0.000082263 0.000151450 -0.000115613 5 1 0.000019259 -0.000002592 0.000014366 6 6 0.000064393 -0.000142393 -0.000110903 7 1 0.000013036 0.000002504 0.000009122 8 6 -0.000127554 0.000075078 0.000076157 9 1 0.000000230 -0.000000772 0.000003820 10 1 0.000027878 0.000000068 0.000019617 11 6 0.000006093 0.000184550 0.000001462 12 1 -0.000010711 -0.000004060 -0.000006331 13 1 0.000019440 0.000000199 0.000002778 14 6 0.000052695 -0.000181749 0.000031062 15 1 0.000020720 -0.000002099 0.000000636 16 1 -0.000003547 0.000002860 0.000006742 ------------------------------------------------------------------- Cartesian Forces: Max 0.000192697 RMS 0.000069027 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Setting the phase of the TS vector: 6 8 0 0 Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2613 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.339009 -1.404719 0.509371 2 1 0 0.053099 -1.044393 1.493490 3 1 0 0.239449 -2.476967 0.401263 4 6 0 1.236955 -0.697033 -0.282908 5 1 0 1.827717 -1.221374 -1.033307 6 6 0 1.233772 0.702397 -0.282851 7 1 0 1.822404 1.229521 -1.032953 8 6 0 0.332169 1.405906 0.509153 9 1 0 0.228280 2.477806 0.401273 10 1 0 0.048025 1.044307 1.493345 11 6 0 -1.468169 0.695097 -0.242963 12 1 0 -2.023352 1.239638 0.511298 13 1 0 -1.333004 1.237956 -1.171271 14 6 0 -1.465256 -0.701208 -0.243514 15 1 0 -1.327038 -1.242878 -1.172014 16 1 0 -2.017909 -1.248852 0.510276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086310 0.000000 3 H 1.082273 1.811064 0.000000 4 C 1.390982 2.162814 2.152039 0.000000 5 H 2.151679 3.092781 2.481351 1.089510 0.000000 6 C 2.422427 2.756927 3.400742 1.399434 2.148686 7 H 3.393883 3.831976 4.277940 2.148704 2.450901 8 C 2.810633 2.655328 3.885478 2.422468 3.393884 9 H 3.885607 3.691817 4.954785 3.400754 4.277867 10 H 2.655297 2.088706 3.691700 2.756972 3.832047 11 C 2.870736 2.890563 3.659642 3.042584 3.893632 12 H 3.545896 3.239314 4.352646 3.874412 4.824223 13 H 3.550199 3.772446 4.329679 3.337374 4.007181 14 C 2.077771 2.332458 2.544617 2.702501 3.426079 15 H 2.372543 3.008170 2.540090 2.768125 3.157876 16 H 2.362066 2.301649 2.572122 3.395259 4.143941 6 7 8 9 10 6 C 0.000000 7 H 1.089496 0.000000 8 C 1.391072 2.151744 0.000000 9 H 2.152002 2.481219 1.082312 0.000000 10 H 2.162815 3.092718 1.086336 1.811086 0.000000 11 C 2.702246 3.426013 2.076571 2.543822 2.331429 12 H 3.395314 4.144232 2.361383 2.571967 2.300690 13 H 2.768475 3.158450 2.371673 2.539238 3.007477 14 C 3.042434 3.893538 2.870048 3.659227 2.890245 15 H 3.336533 4.006380 3.548992 4.328710 3.771757 16 H 3.874255 4.824095 3.545506 4.352612 3.239303 11 12 13 14 15 11 C 0.000000 12 H 1.083358 0.000000 13 H 1.083845 1.818687 0.000000 14 C 1.396308 2.155945 2.153736 0.000000 15 H 2.153787 3.079169 2.480841 1.083800 0.000000 16 H 2.156043 2.488497 3.079108 1.083300 1.818636 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4155416 3.9051342 2.4738447 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.1680447858 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 1\IRC of TS-PM6.chk" B after Tr= -0.050589 -0.000107 0.008180 Rot= 1.000000 0.000000 0.000047 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.111528464604 A.U. after 12 cycles NFock= 11 Conv=0.71D-08 -V/T= 1.0053 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.68D-02 Max=1.27D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.32D-03 Max=3.87D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.85D-04 Max=5.60D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.38D-04 Max=1.14D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.07D-05 Max=1.57D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.85D-06 Max=1.59D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.57D-07 Max=6.08D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.56D-07 Max=1.48D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 18 RMS=2.26D-08 Max=1.70D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=4.01D-09 Max=2.28D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.016022307 0.003555669 -0.003167178 2 1 0.001163758 -0.000417022 0.000483810 3 1 -0.000242016 0.000197003 -0.000166636 4 6 0.002207817 0.005853822 -0.002725139 5 1 0.000463083 -0.000183245 0.000583778 6 6 0.002212828 -0.005835026 -0.002721195 7 1 0.000454780 0.000185300 0.000578253 8 6 -0.015955561 -0.003637199 -0.003147817 9 1 -0.000255292 -0.000205831 -0.000169312 10 1 0.001178249 0.000427787 0.000498656 11 6 0.014009230 0.008381841 0.005667134 12 1 -0.000810076 -0.000330013 -0.000489997 13 1 -0.000839477 -0.000323655 -0.000219512 14 6 0.014077431 -0.008312531 0.005693500 15 1 -0.000837242 0.000317118 -0.000221547 16 1 -0.000805206 0.000325982 -0.000476798 ------------------------------------------------------------------- Cartesian Forces: Max 0.016022307 RMS 0.005117464 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 1 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000020211 at pt 45 Maximum DWI gradient std dev = 0.027670970 at pt 34 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26119 NET REACTION COORDINATE UP TO THIS POINT = 0.26119 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.321680 -1.400810 0.505612 2 1 0 0.067939 -1.049381 1.502094 3 1 0 0.236750 -2.474817 0.399232 4 6 0 1.239249 -0.690811 -0.285768 5 1 0 1.834323 -1.224177 -1.025824 6 6 0 1.236078 0.696189 -0.285719 7 1 0 1.828886 1.232350 -1.025556 8 6 0 0.314911 1.401917 0.505437 9 1 0 0.225453 2.475602 0.399206 10 1 0 0.063054 1.049427 1.502070 11 6 0 -1.452843 0.703869 -0.236733 12 1 0 -2.035383 1.236291 0.505815 13 1 0 -1.344177 1.234637 -1.175700 14 6 0 -1.449850 -0.709914 -0.237249 15 1 0 -1.338191 -1.239639 -1.176409 16 1 0 -2.029860 -1.245535 0.504908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086675 0.000000 3 H 1.082599 1.810157 0.000000 4 C 1.404390 2.167254 2.157987 0.000000 5 H 2.159764 3.088856 2.479339 1.089163 0.000000 6 C 2.420688 2.758231 3.394568 1.387003 2.143236 7 H 3.398481 3.833568 4.278785 2.143246 2.456533 8 C 2.802734 2.657665 3.878976 2.420725 3.398490 9 H 3.879065 3.696847 4.950432 3.394575 4.278730 10 H 2.657720 2.098814 3.696852 2.758301 3.833656 11 C 2.851259 2.900032 3.655574 3.032309 3.891720 12 H 3.536954 3.262029 4.352731 3.881177 4.834712 13 H 3.542240 3.792280 4.328948 3.342666 4.021329 14 C 2.041445 2.333288 2.522818 2.689604 3.416447 15 H 2.368616 3.031135 2.547303 2.781664 3.176124 16 H 2.356661 2.331012 2.580664 3.408806 4.156381 6 7 8 9 10 6 C 0.000000 7 H 1.089150 0.000000 8 C 1.404466 2.159817 0.000000 9 H 2.157960 2.479237 1.082630 0.000000 10 H 2.167245 3.088772 1.086719 1.810154 0.000000 11 C 2.689378 3.416326 2.040354 2.521931 2.332550 12 H 3.408913 4.156643 2.356123 2.580433 2.330424 13 H 2.782033 3.176614 2.367863 2.546382 3.030685 14 C 3.032109 3.891520 2.850578 3.655027 2.899894 15 H 3.341799 4.020431 3.541069 4.327882 3.791776 16 H 3.880944 4.834475 3.536517 4.352524 3.262126 11 12 13 14 15 11 C 0.000000 12 H 1.083606 0.000000 13 H 1.084058 1.818037 0.000000 14 C 1.413786 2.163955 2.161743 0.000000 15 H 2.161796 3.073464 2.474283 1.084020 0.000000 16 H 2.164059 2.481831 3.073410 1.083558 1.818039 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4261972 3.9386080 2.4887285 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.2415367888 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 1\IRC of TS-PM6.chk" B after Tr= -0.000180 0.000000 0.000178 Rot= 1.000000 0.000001 0.000057 -0.000001 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.107247928661 A.U. after 12 cycles NFock= 11 Conv=0.79D-08 -V/T= 1.0051 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.66D-02 Max=1.27D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.20D-03 Max=3.65D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.38D-04 Max=5.28D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.32D-04 Max=1.07D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.97D-05 Max=1.23D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.92D-06 Max=2.08D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.97D-07 Max=6.62D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.49D-07 Max=1.36D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 16 RMS=2.16D-08 Max=1.36D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.65D-09 Max=2.61D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.033063419 0.007793848 -0.007454223 2 1 0.002364820 -0.000867461 0.001122795 3 1 -0.000486608 0.000405767 -0.000356623 4 6 0.004031849 0.010501848 -0.005205906 5 1 0.001056850 -0.000453343 0.001267256 6 6 0.004065670 -0.010480378 -0.005214141 7 1 0.001048399 0.000458375 0.001262299 8 6 -0.033012969 -0.007944706 -0.007425048 9 1 -0.000487829 -0.000408198 -0.000356867 10 1 0.002371801 0.000882203 0.001125252 11 6 0.029546967 0.016411722 0.012120808 12 1 -0.001773127 -0.000652304 -0.000970339 13 1 -0.001758711 -0.000642741 -0.000545617 14 6 0.029628701 -0.016282496 0.012138317 15 1 -0.001757958 0.000631856 -0.000543037 16 1 -0.001774437 0.000646009 -0.000964927 ------------------------------------------------------------------- Cartesian Forces: Max 0.033063419 RMS 0.010550642 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 2 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000013572 at pt 17 Maximum DWI gradient std dev = 0.010518529 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26119 NET REACTION COORDINATE UP TO THIS POINT = 0.52238 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.304295 -1.396761 0.501583 2 1 0 0.082446 -1.054660 1.509619 3 1 0 0.233743 -2.472491 0.397022 4 6 0 1.241338 -0.685454 -0.288501 5 1 0 1.841314 -1.227234 -1.017758 6 6 0 1.238185 0.690844 -0.288456 7 1 0 1.835829 1.235439 -1.017513 8 6 0 0.297552 1.397790 0.501420 9 1 0 0.222447 2.473260 0.396998 10 1 0 0.077589 1.054791 1.509612 11 6 0 -1.437273 0.712428 -0.230308 12 1 0 -2.046804 1.232390 0.500130 13 1 0 -1.355005 1.230758 -1.179500 14 6 0 -1.434238 -0.718406 -0.230816 15 1 0 -1.349016 -1.235827 -1.180196 16 1 0 -2.041294 -1.241675 0.499249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087376 0.000000 3 H 1.083100 1.808592 0.000000 4 C 1.417123 2.170848 2.163028 0.000000 5 H 2.167847 3.083996 2.477207 1.088721 0.000000 6 C 2.419587 2.759636 3.389022 1.376301 2.138847 7 H 3.403193 3.834750 4.279759 2.138857 2.462679 8 C 2.794558 2.660309 3.872214 2.419631 3.403212 9 H 3.872299 3.701858 4.945764 3.389030 4.279710 10 H 2.660380 2.109457 3.701885 2.759705 3.834835 11 C 2.831501 2.908521 3.650965 3.021989 3.889922 12 H 3.527054 3.283805 4.351744 3.887409 4.844708 13 H 3.533153 3.810612 4.327077 3.347647 4.035386 14 C 2.004762 2.332919 2.500631 2.676401 3.406967 15 H 2.363836 3.052378 2.553837 2.794274 3.194475 16 H 2.350712 2.359257 2.588658 3.421345 4.168472 6 7 8 9 10 6 C 0.000000 7 H 1.088709 0.000000 8 C 1.417204 2.167905 0.000000 9 H 2.163002 2.477104 1.083135 0.000000 10 H 2.170826 3.083894 1.087420 1.808577 0.000000 11 C 2.676176 3.406821 2.003687 2.499743 2.332239 12 H 3.421446 4.168704 2.350184 2.588416 2.358737 13 H 2.794655 3.194946 2.363120 2.552942 3.051985 14 C 3.021780 3.889697 2.830822 3.650410 2.908425 15 H 3.346770 4.034459 3.531990 4.326010 3.810144 16 H 3.887169 4.844455 3.526610 4.351520 3.283938 11 12 13 14 15 11 C 0.000000 12 H 1.084173 0.000000 13 H 1.084620 1.816521 0.000000 14 C 1.430837 2.171434 2.169221 0.000000 15 H 2.169279 3.066350 2.466592 1.084578 0.000000 16 H 2.171546 2.474072 3.066287 1.084122 1.816540 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4373988 3.9734197 2.5035964 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.3276272160 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 1\IRC of TS-PM6.chk" B after Tr= -0.000153 0.000000 0.000167 Rot= 1.000000 0.000000 0.000070 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.100310370290 A.U. after 12 cycles NFock= 11 Conv=0.84D-08 -V/T= 1.0048 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=1.63D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.87D-03 Max=3.20D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.65D-04 Max=4.47D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.10D-04 Max=9.30D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.74D-05 Max=1.18D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.98D-06 Max=2.62D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=6.16D-07 Max=5.12D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.15D-07 Max=9.75D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 12 RMS=1.72D-08 Max=1.07D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.44D-09 Max=1.83D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.046391060 0.011336899 -0.011380997 2 1 0.003179860 -0.001229094 0.001421876 3 1 -0.000731397 0.000570627 -0.000530267 4 6 0.004955546 0.012434551 -0.006903712 5 1 0.001599326 -0.000714193 0.001908181 6 6 0.004996119 -0.012407486 -0.006912437 7 1 0.001589505 0.000721727 0.001903987 8 6 -0.046327846 -0.011542802 -0.011353979 9 1 -0.000728975 -0.000574077 -0.000529306 10 1 0.003183033 0.001246812 0.001424234 11 6 0.041981734 0.022077713 0.017475746 12 1 -0.002378725 -0.000984619 -0.001345728 13 1 -0.002313218 -0.000973163 -0.000665678 14 6 0.042082995 -0.021898150 0.017493130 15 1 -0.002313411 0.000958954 -0.000663353 16 1 -0.002383485 0.000976302 -0.001341696 ------------------------------------------------------------------- Cartesian Forces: Max 0.046391060 RMS 0.014760085 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 3 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000021072 at pt 28 Maximum DWI gradient std dev = 0.006471476 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26120 NET REACTION COORDINATE UP TO THIS POINT = 0.78358 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.286818 -1.392428 0.497098 2 1 0 0.096208 -1.060046 1.515881 3 1 0 0.230229 -2.469940 0.394529 4 6 0 1.243071 -0.681108 -0.291027 5 1 0 1.848739 -1.230619 -1.008950 6 6 0 1.239932 0.686507 -0.290985 7 1 0 1.843212 1.238860 -1.008721 8 6 0 0.280099 1.393380 0.496945 9 1 0 0.218948 2.470694 0.394510 10 1 0 0.091359 1.060251 1.515881 11 6 0 -1.421342 0.720529 -0.223631 12 1 0 -2.057248 1.227955 0.494381 13 1 0 -1.364889 1.226353 -1.182441 14 6 0 -1.418270 -0.726440 -0.224132 15 1 0 -1.358903 -1.231482 -1.183128 16 1 0 -2.051762 -1.237277 0.493514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088452 0.000000 3 H 1.083861 1.806431 0.000000 4 C 1.428824 2.173432 2.166969 0.000000 5 H 2.175766 3.078185 2.474922 1.088213 0.000000 6 C 2.418982 2.761035 3.384167 1.367619 2.135766 7 H 3.407863 3.835440 4.280890 2.135774 2.469486 8 C 2.785817 2.662958 3.864999 2.419032 3.407891 9 H 3.865080 3.706570 4.940646 3.384175 4.280845 10 H 2.663036 2.120302 3.706611 2.761103 3.835524 11 C 2.811023 2.915357 3.645394 3.011349 3.888076 12 H 3.515830 3.303904 4.349362 3.892749 4.854001 13 H 3.522358 3.826665 4.323635 3.351788 4.048977 14 C 1.967496 2.330790 2.477919 2.662568 3.397570 15 H 2.357427 3.071057 2.558930 2.805179 3.212368 16 H 2.343724 2.385460 2.595523 3.432310 4.179874 6 7 8 9 10 6 C 0.000000 7 H 1.088202 0.000000 8 C 1.428909 2.175828 0.000000 9 H 2.166941 2.474813 1.083899 0.000000 10 H 2.173401 3.078068 1.088499 1.806406 0.000000 11 C 2.662343 3.397402 1.966433 2.477040 2.330145 12 H 3.432399 4.180074 2.343195 2.595274 2.384973 13 H 2.805569 3.212825 2.356740 2.558066 3.070699 14 C 3.011134 3.887833 2.810347 3.644841 2.915286 15 H 3.350903 4.048030 3.521204 4.322576 3.826219 16 H 3.892510 4.853739 3.515387 4.349135 3.304063 11 12 13 14 15 11 C 0.000000 12 H 1.085080 0.000000 13 H 1.085524 1.814139 0.000000 14 C 1.446973 2.178122 2.175915 0.000000 15 H 2.175978 3.057868 2.457843 1.085479 0.000000 16 H 2.178241 2.465238 3.057793 1.085027 1.814171 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4500596 4.0106803 2.5189449 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.4352325629 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 1\IRC of TS-PM6.chk" B after Tr= -0.000108 0.000000 0.000168 Rot= 1.000000 0.000000 0.000087 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.915263021363E-01 A.U. after 14 cycles NFock= 13 Conv=0.16D-08 -V/T= 1.0044 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=1.59D-02 Max=1.05D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.51D-03 Max=2.75D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.89D-04 Max=3.67D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.67D-05 Max=7.82D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.53D-05 Max=1.24D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.83D-06 Max=2.51D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.22D-07 Max=3.36D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=8.13D-08 Max=6.27D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=1.18D-08 Max=9.13D-08 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.58D-09 Max=7.86D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.054900417 0.014137407 -0.014797229 2 1 0.003508602 -0.001449889 0.001368933 3 1 -0.001004699 0.000718708 -0.000700173 4 6 0.004775233 0.011852816 -0.007538124 5 1 0.001987711 -0.000924888 0.002437103 6 6 0.004810667 -0.011825165 -0.007546543 7 1 0.001977006 0.000934374 0.002433304 8 6 -0.054818844 -0.014376069 -0.014768970 9 1 -0.000999758 -0.000722862 -0.000698405 10 1 0.003508895 0.001468744 0.001370063 11 6 0.050500526 0.024597300 0.021350351 12 1 -0.002530981 -0.001277073 -0.001566860 13 1 -0.002444737 -0.001261938 -0.000576211 14 6 0.050615940 -0.024386422 0.021370441 15 1 -0.002446536 0.001246572 -0.000574167 16 1 -0.002538609 0.001268383 -0.001563513 ------------------------------------------------------------------- Cartesian Forces: Max 0.054900417 RMS 0.017453644 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 4 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000018786 at pt 45 Maximum DWI gradient std dev = 0.004517540 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26119 NET REACTION COORDINATE UP TO THIS POINT = 1.04477 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.269298 -1.387809 0.492139 2 1 0 0.108927 -1.065421 1.520761 3 1 0 0.226074 -2.467147 0.391694 4 6 0 1.244419 -0.677690 -0.293330 5 1 0 1.856476 -1.234303 -0.999401 6 6 0 1.241289 0.683098 -0.293290 7 1 0 1.850909 1.242580 -0.999185 8 6 0 0.262607 1.388686 0.491995 9 1 0 0.214815 2.467885 0.391682 10 1 0 0.104074 1.065694 1.520765 11 6 0 -1.405077 0.728102 -0.216706 12 1 0 -2.066409 1.223038 0.488710 13 1 0 -1.373542 1.221474 -1.184433 14 6 0 -1.401969 -0.733946 -0.217201 15 1 0 -1.367566 -1.226659 -1.185112 16 1 0 -2.060954 -1.232391 0.487854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089825 0.000000 3 H 1.084863 1.803706 0.000000 4 C 1.439476 2.174996 2.169894 0.000000 5 H 2.183435 3.071428 2.472501 1.087643 0.000000 6 C 2.418744 2.762308 3.379927 1.360791 2.133886 7 H 3.412402 3.835557 4.282139 2.133893 2.476889 8 C 2.776504 2.665449 3.857311 2.418802 3.412440 9 H 3.857388 3.710833 4.935046 3.379936 4.282097 10 H 2.665529 2.131120 3.710883 2.762375 3.835639 11 C 2.789816 2.920227 3.638740 3.000325 3.886048 12 H 3.503151 3.321786 4.345384 3.896914 4.862307 13 H 3.509727 3.840010 4.318435 3.354789 4.061785 14 C 1.929724 2.326627 2.454641 2.648080 3.388164 15 H 2.349142 3.086710 2.562190 2.814091 3.229395 16 H 2.335434 2.408975 2.600840 3.441429 4.190250 6 7 8 9 10 6 C 0.000000 7 H 1.087632 0.000000 8 C 1.439565 2.183499 0.000000 9 H 2.169863 2.472385 1.084904 0.000000 10 H 2.174956 3.071297 1.089874 1.803672 0.000000 11 C 2.647857 3.387979 1.928678 2.453779 2.326007 12 H 3.441501 4.190417 2.334902 2.600585 2.408504 13 H 2.814486 3.229837 2.348479 2.561359 3.086376 14 C 3.000103 3.885790 2.789147 3.638194 2.920170 15 H 3.353900 4.060824 3.508587 4.317391 3.839580 16 H 3.896678 4.862041 3.502713 4.345161 3.321964 11 12 13 14 15 11 C 0.000000 12 H 1.086248 0.000000 13 H 1.086695 1.810932 0.000000 14 C 1.462052 2.183937 2.181746 0.000000 15 H 2.181813 3.048127 2.448140 1.086647 0.000000 16 H 2.184059 2.455435 3.048038 1.086192 1.810977 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4645168 4.0506784 2.5349198 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.5678656597 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 1\IRC of TS-PM6.chk" B after Tr= -0.000061 0.000000 0.000171 Rot= 1.000000 0.000000 0.000105 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.816448152644E-01 A.U. after 13 cycles NFock= 12 Conv=0.84D-08 -V/T= 1.0039 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=1.55D-02 Max=9.52D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.20D-03 Max=2.35D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.24D-04 Max=3.11D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.86D-05 Max=6.68D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.35D-05 Max=1.22D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.46D-06 Max=2.02D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.89D-07 Max=2.55D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 42 RMS=5.68D-08 Max=3.92D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=7.52D-09 Max=5.87D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.059596018 0.016220149 -0.017637004 2 1 0.003467782 -0.001548270 0.001104243 3 1 -0.001286516 0.000842722 -0.000862971 4 6 0.003889246 0.010028690 -0.007436265 5 1 0.002230271 -0.001081657 0.002852728 6 6 0.003914667 -0.010003933 -0.007444506 7 1 0.002219013 0.001092407 0.002849161 8 6 -0.059493547 -0.016472728 -0.017605451 9 1 -0.001279597 -0.000847591 -0.000860608 10 1 0.003465827 0.001566480 0.001104447 11 6 0.055804086 0.024838806 0.023961925 12 1 -0.002356779 -0.001503728 -0.001644484 13 1 -0.002268892 -0.001486572 -0.000364190 14 6 0.055929204 -0.024612361 0.023986985 15 1 -0.002272379 0.001471582 -0.000362297 16 1 -0.002366369 0.001496004 -0.001641713 ------------------------------------------------------------------- Cartesian Forces: Max 0.059596018 RMS 0.018987365 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000013962 at pt 45 Maximum DWI gradient std dev = 0.003295015 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26118 NET REACTION COORDINATE UP TO THIS POINT = 1.30595 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.251789 -1.382933 0.486714 2 1 0 0.120386 -1.070696 1.524238 3 1 0 0.221199 -2.464123 0.388471 4 6 0 1.245378 -0.675062 -0.295410 5 1 0 1.864423 -1.238242 -0.989112 6 6 0 1.242255 0.680477 -0.295372 7 1 0 1.858816 1.246558 -0.988908 8 6 0 0.245130 1.383736 0.486579 9 1 0 0.209966 2.464843 0.388468 10 1 0 0.115524 1.071029 1.524241 11 6 0 -1.388529 0.735116 -0.209551 12 1 0 -2.074096 1.217713 0.483260 13 1 0 -1.380777 1.216186 -1.185461 14 6 0 -1.385383 -0.740894 -0.210038 15 1 0 -1.374815 -1.221420 -1.186134 16 1 0 -2.068676 -1.227091 0.482413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091428 0.000000 3 H 1.086075 1.800491 0.000000 4 C 1.449144 2.175604 2.171952 0.000000 5 H 2.190795 3.063766 2.469960 1.087019 0.000000 6 C 2.418748 2.763363 3.376197 1.355543 2.133037 7 H 3.416755 3.835063 4.283470 2.133042 2.484806 8 C 2.766677 2.667684 3.849184 2.418813 3.416803 9 H 3.849257 3.714570 4.928978 3.376207 4.283432 10 H 2.667763 2.141731 3.714625 2.763428 3.835143 11 C 2.767952 2.922979 3.630975 2.988886 3.883754 12 H 3.488998 3.337095 4.339732 3.899723 4.869448 13 H 3.495263 3.850428 4.311411 3.356443 4.073585 14 C 1.891562 2.320307 2.430810 2.632969 3.378690 15 H 2.338877 3.099106 2.563386 2.820870 3.245267 16 H 2.325695 2.429372 2.604342 3.448579 4.199378 6 7 8 9 10 6 C 0.000000 7 H 1.087008 0.000000 8 C 1.449234 2.190859 0.000000 9 H 2.171916 2.469836 1.086119 0.000000 10 H 2.175556 3.063624 1.091479 1.800449 0.000000 11 C 2.632750 3.378493 1.890541 2.429972 2.319709 12 H 3.448634 4.199513 2.325163 2.604085 2.428908 13 H 2.821266 3.245693 2.338240 2.562589 3.098786 14 C 2.988655 3.883482 2.767291 3.630440 2.922929 15 H 3.355551 4.072614 3.494142 4.310387 3.850009 16 H 3.899490 4.869180 3.488572 4.339517 3.337288 11 12 13 14 15 11 C 0.000000 12 H 1.087607 0.000000 13 H 1.088067 1.807021 0.000000 14 C 1.476014 2.188865 2.186695 0.000000 15 H 2.186764 3.037308 2.437614 1.088017 0.000000 16 H 2.188989 2.444810 3.037205 1.087550 1.807076 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4809463 4.0935083 2.5515855 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.7272126197 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 1\IRC of TS-PM6.chk" B after Tr= -0.000015 0.000000 0.000179 Rot= 1.000000 0.000000 0.000123 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.712002232944E-01 A.U. after 13 cycles NFock= 12 Conv=0.44D-08 -V/T= 1.0034 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=1.52D-02 Max=1.04D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.94D-03 Max=2.01D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.73D-04 Max=2.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.66D-05 Max=5.72D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.20D-05 Max=1.13D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.05D-06 Max=1.52D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.70D-07 Max=1.88D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 30 RMS=3.97D-08 Max=2.37D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.10D-09 Max=3.26D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.061541808 0.017597145 -0.019847920 2 1 0.003191527 -0.001558732 0.000746207 3 1 -0.001551314 0.000934217 -0.001012399 4 6 0.002688320 0.007925028 -0.006937572 5 1 0.002357133 -0.001188137 0.003172080 6 6 0.002703559 -0.007904836 -0.006945823 7 1 0.002345626 0.001199566 0.003168616 8 6 -0.061417634 -0.017849946 -0.019811429 9 1 -0.001542832 -0.000939688 -0.001009575 10 1 0.003187980 0.001575175 0.000745921 11 6 0.058634700 0.023724639 0.025564210 12 1 -0.001992484 -0.001659502 -0.001609021 13 1 -0.001911056 -0.001644261 -0.000107093 14 6 0.058767390 -0.023494631 0.025595685 15 1 -0.001915969 0.001630544 -0.000105174 16 1 -0.002003138 0.001653420 -0.001606714 ------------------------------------------------------------------- Cartesian Forces: Max 0.061541808 RMS 0.019698727 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 6 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010161 at pt 45 Maximum DWI gradient std dev = 0.002470373 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26119 NET REACTION COORDINATE UP TO THIS POINT = 1.56714 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.234337 -1.377845 0.480849 2 1 0 0.130471 -1.075821 1.526366 3 1 0 0.215575 -2.460897 0.384830 4 6 0 1.245963 -0.673069 -0.297279 5 1 0 1.872505 -1.242398 -0.978069 6 6 0 1.242843 0.678489 -0.297244 7 1 0 1.866860 1.250753 -0.977877 8 6 0 0.227716 1.378578 0.480725 9 1 0 0.204373 2.461598 0.384837 10 1 0 0.125596 1.076206 1.526368 11 6 0 -1.371755 0.741573 -0.202188 12 1 0 -2.080229 1.212057 0.478155 13 1 0 -1.386507 1.210552 -1.185576 14 6 0 -1.368571 -0.747286 -0.202665 15 1 0 -1.380563 -1.215829 -1.186242 16 1 0 -2.074844 -1.221453 0.477316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093212 0.000000 3 H 1.087462 1.796881 0.000000 4 C 1.457936 2.175365 2.173315 0.000000 5 H 2.197813 3.055262 2.467316 1.086354 0.000000 6 C 2.418888 2.764150 3.372869 1.351561 2.133026 7 H 3.420897 3.833957 4.284863 2.133030 2.493157 8 C 2.756431 2.669625 3.840691 2.418961 3.420954 9 H 3.840760 3.717779 4.922507 3.372881 4.284829 10 H 2.669700 2.152032 3.717835 2.764213 3.834034 11 C 2.745542 2.923611 3.622157 2.977029 3.881154 12 H 3.473443 3.349675 4.332437 3.901096 4.875350 13 H 3.479067 3.857895 4.302602 3.356635 4.084261 14 C 1.853135 2.311841 2.406477 2.617298 3.369119 15 H 2.326659 3.108225 2.562443 2.825505 3.259830 16 H 2.314474 2.446452 2.605916 3.453764 4.207155 6 7 8 9 10 6 C 0.000000 7 H 1.086345 0.000000 8 C 1.458027 2.197874 0.000000 9 H 2.173277 2.467184 1.087507 0.000000 10 H 2.175311 3.055111 1.093264 1.796833 0.000000 11 C 2.617086 3.368914 1.852149 2.405673 2.311265 12 H 3.453801 4.207259 2.313946 2.605660 2.445990 13 H 2.825899 3.260238 2.326050 2.561682 3.107916 14 C 2.976787 3.880867 2.744896 3.621636 2.923561 15 H 3.355743 4.083282 3.477972 4.301602 3.857485 16 H 3.900868 4.875081 3.473033 4.332234 3.349878 11 12 13 14 15 11 C 0.000000 12 H 1.089108 0.000000 13 H 1.089592 1.802569 0.000000 14 C 1.488863 2.192942 2.190791 0.000000 15 H 2.190859 3.025621 2.426389 1.089541 0.000000 16 H 2.193064 2.433516 3.025503 1.089050 1.802632 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4993834 4.1391244 2.5689406 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.9134234907 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 1\IRC of TS-PM6.chk" B after Tr= 0.000029 0.000000 0.000190 Rot= 1.000000 0.000000 0.000142 0.000000 Ang= -0.02 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) = 0.605710100502E-01 A.U. after 13 cycles NFock= 12 Conv=0.24D-08 -V/T= 1.0029 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=1.49D-02 Max=1.06D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.74D-03 Max=1.74D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.52D-04 Max=2.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.88D-05 Max=4.91D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.07D-05 Max=1.02D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.74D-06 Max=1.12D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.97D-07 Max=1.33D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 22 RMS=2.81D-08 Max=1.57D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.56D-09 Max=1.89D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.061425406 0.018283733 -0.021397882 2 1 0.002782501 -0.001512005 0.000371070 3 1 -0.001778210 0.000988122 -0.001143953 4 6 0.001415921 0.006010008 -0.006253766 5 1 0.002395486 -0.001249566 0.003410047 6 6 0.001423022 -0.005994875 -0.006262149 7 1 0.002384032 0.001261199 0.003406576 8 6 -0.061279893 -0.018526526 -0.021355150 9 1 -0.001768520 -0.000993997 -0.001140746 10 1 0.002777998 0.001526099 0.000370714 11 6 0.059481174 0.021846846 0.026322132 12 1 -0.001539150 -0.001748002 -0.001490581 13 1 -0.001466832 -0.001740461 0.000144657 14 6 0.059620682 -0.021622763 0.026360861 15 1 -0.001472750 0.001728432 0.000146791 16 1 -0.001550054 0.001743758 -0.001488622 ------------------------------------------------------------------- Cartesian Forces: Max 0.061425406 RMS 0.019787453 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0038554683 Current lowest Hessian eigenvalue = 0.0003371782 Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007919 at pt 45 Maximum DWI gradient std dev = 0.001963992 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26119 NET REACTION COORDINATE UP TO THIS POINT = 1.82833 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.216984 -1.372602 0.474576 2 1 0 0.139148 -1.080786 1.527246 3 1 0 0.209209 -2.457516 0.380737 4 6 0 1.246194 -0.671563 -0.298958 5 1 0 1.880685 -1.246740 -0.966231 6 6 0 1.243075 0.676986 -0.298925 7 1 0 1.875001 1.255135 -0.966051 8 6 0 0.210408 1.373268 0.474466 9 1 0 0.198042 2.458196 0.380756 10 1 0 0.134257 1.081214 1.527247 11 6 0 -1.354815 0.747492 -0.194641 12 1 0 -2.084814 1.206135 0.473490 13 1 0 -1.390732 1.204616 -1.184865 14 6 0 -1.351590 -0.753143 -0.195106 15 1 0 -1.384808 -1.209932 -1.185523 16 1 0 -2.079466 -1.215544 0.472657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095139 0.000000 3 H 1.088992 1.792979 0.000000 4 C 1.465975 2.174404 2.174155 0.000000 5 H 2.204465 3.045968 2.464576 1.085662 0.000000 6 C 2.419086 2.764655 3.369855 1.348553 2.133674 7 H 3.424825 3.832263 4.286312 2.133676 2.501881 8 C 2.745878 2.671293 3.831930 2.419168 3.424891 9 H 3.831994 3.720525 4.915725 3.369871 4.286283 10 H 2.671361 2.162006 3.720579 2.764716 3.832338 11 C 2.722719 2.922229 3.612382 2.964767 3.878243 12 H 3.456611 3.359526 4.323596 3.901030 4.880018 13 H 3.461293 3.862531 4.292102 3.355333 4.093790 14 C 1.814560 2.301336 2.381717 2.601138 3.359445 15 H 2.312603 3.114200 2.559400 2.828075 3.273055 16 H 2.301815 2.460196 2.605566 3.457068 4.213569 6 7 8 9 10 6 C 0.000000 7 H 1.085653 0.000000 8 C 1.466064 2.204521 0.000000 9 H 2.174114 2.464435 1.089038 0.000000 10 H 2.174346 3.045812 1.095191 1.792928 0.000000 11 C 2.600937 3.359238 1.813621 2.380957 2.300784 12 H 3.457089 4.213646 2.301298 2.605318 2.459733 13 H 2.828466 3.273445 2.312028 2.558679 3.113900 14 C 2.964512 3.877940 2.722092 3.611879 2.922175 15 H 3.354442 4.092808 3.460231 4.291131 3.862128 16 H 3.900806 4.879748 3.456222 4.323408 3.359736 11 12 13 14 15 11 C 0.000000 12 H 1.090712 0.000000 13 H 1.091237 1.797747 0.000000 14 C 1.500638 2.196226 2.194077 0.000000 15 H 2.194141 3.013256 2.414555 1.091186 0.000000 16 H 2.196342 2.421685 3.013123 1.090654 1.797816 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5197641 4.1874039 2.5869390 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.1256688496 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 1\IRC of TS-PM6.chk" B after Tr= 0.000070 0.000000 0.000207 Rot= 1.000000 0.000000 0.000162 0.000000 Ang= -0.02 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) = 0.500516246780E-01 A.U. after 13 cycles NFock= 12 Conv=0.14D-08 -V/T= 1.0024 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=1.48D-02 Max=1.05D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.58D-03 Max=1.53D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.38D-04 Max=2.39D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.37D-05 Max=4.21D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=9.61D-06 Max=9.23D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.55D-06 Max=9.32D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.70D-07 Max=1.07D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=2.08D-08 Max=1.16D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.09D-09 Max=1.54D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.059617784 0.018291093 -0.022260361 2 1 0.002312906 -0.001432091 0.000024360 3 1 -0.001951739 0.001001358 -0.001254672 4 6 0.000205917 0.004438373 -0.005496556 5 1 0.002365804 -0.001270887 0.003575298 6 6 0.000207662 -0.004428103 -0.005505114 7 1 0.002354704 0.001282334 0.003571727 8 6 -0.059452393 -0.018515748 -0.022210495 9 1 -0.001941173 -0.001007386 -0.001251141 10 1 0.002308034 0.001443630 0.000024291 11 6 0.058609172 0.019527356 0.026319467 12 1 -0.001065786 -0.001775650 -0.001314608 13 1 -0.001003824 -0.001782833 0.000361219 14 6 0.058755027 -0.019317108 0.026365739 15 1 -0.001010284 0.001772555 0.000363722 16 1 -0.001076244 0.001773107 -0.001312876 ------------------------------------------------------------------- Cartesian Forces: Max 0.059617784 RMS 0.019350210 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 8 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006785 at pt 67 Maximum DWI gradient std dev = 0.001658700 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26120 NET REACTION COORDINATE UP TO THIS POINT = 2.08954 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.199766 -1.367265 0.467927 2 1 0 0.146452 -1.085623 1.527000 3 1 0 0.202113 -2.454034 0.376147 4 6 0 1.246091 -0.670421 -0.300468 5 1 0 1.888964 -1.251254 -0.953512 6 6 0 1.242972 0.675846 -0.300438 7 1 0 1.883241 1.259689 -0.953344 8 6 0 0.193241 1.367869 0.467832 9 1 0 0.190984 2.454694 0.376179 10 1 0 0.141545 1.086088 1.527001 11 6 0 -1.337758 0.752894 -0.186930 12 1 0 -2.087914 1.199992 0.469336 13 1 0 -1.393510 1.198394 -1.183433 14 6 0 -1.334489 -0.758485 -0.187380 15 1 0 -1.387609 -1.203743 -1.184082 16 1 0 -2.082601 -1.209408 0.468509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097179 0.000000 3 H 1.090640 1.788885 0.000000 4 C 1.473370 2.172841 2.174621 0.000000 5 H 2.210732 3.035905 2.461735 1.084951 0.000000 6 C 2.419291 2.764898 3.367092 1.346270 2.134837 7 H 3.428555 3.830017 4.287829 2.134837 2.510950 8 C 2.735142 2.672760 3.823013 2.419380 3.428629 9 H 3.823070 3.722931 4.908741 3.367112 4.287804 10 H 2.672821 2.171716 3.722982 2.764957 3.830090 11 C 2.699610 2.919003 3.601756 2.952116 3.875047 12 H 3.438646 3.366761 4.313330 3.899568 4.883509 13 H 3.442111 3.864540 4.280016 3.352550 4.102228 14 C 1.775945 2.288953 2.356607 2.584558 3.349691 15 H 2.296874 3.117252 2.554361 2.828707 3.285019 16 H 2.287820 2.470709 2.603372 3.458616 4.218676 6 7 8 9 10 6 C 0.000000 7 H 1.084944 0.000000 8 C 1.473455 2.210779 0.000000 9 H 2.174578 2.461586 1.090685 0.000000 10 H 2.172780 3.035746 1.097229 1.788832 0.000000 11 C 2.584374 3.349488 1.775068 2.355900 2.288431 12 H 3.458624 4.218727 2.287324 2.603139 2.470246 13 H 2.829095 3.285391 2.296340 2.553684 3.116964 14 C 2.951846 3.874728 2.699008 3.601276 2.918943 15 H 3.351662 4.101243 3.441089 4.279080 3.864143 16 H 3.899346 4.883238 3.438287 4.313161 3.366976 11 12 13 14 15 11 C 0.000000 12 H 1.092390 0.000000 13 H 1.092977 1.792721 0.000000 14 C 1.511382 2.198762 2.196584 0.000000 15 H 2.196639 3.000360 2.402144 1.092928 0.000000 16 H 2.198868 2.409406 3.000212 1.092334 1.792792 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5419702 4.2381993 2.6055089 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.3626479134 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 1\IRC of TS-PM6.chk" B after Tr= 0.000108 0.000000 0.000229 Rot= 1.000000 0.000000 0.000182 0.000000 Ang= -0.02 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) = 0.399004170558E-01 A.U. after 12 cycles NFock= 11 Conv=0.87D-08 -V/T= 1.0019 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=1.46D-02 Max=1.03D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.54D-03 Max=1.35D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.29D-04 Max=2.23D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.99D-05 Max=3.62D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=8.67D-06 Max=8.38D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.42D-06 Max=7.92D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.60D-07 Max=9.87D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.95D-08 Max=9.25D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.75D-09 Max=1.27D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.056279373 0.017615591 -0.022400982 2 1 0.001832812 -0.001337110 -0.000267431 3 1 -0.002060355 0.000971682 -0.001342477 4 6 -0.000867659 0.003214728 -0.004718791 5 1 0.002282485 -0.001255437 0.003670532 6 6 -0.000868465 -0.003208719 -0.004727488 7 1 0.002272049 0.001266367 0.003666796 8 6 -0.056097022 -0.017815278 -0.022343690 9 1 -0.002049257 -0.000977589 -0.001338680 10 1 0.001828080 0.001346147 -0.000266944 11 6 0.056123687 0.016920918 0.025581185 12 1 -0.000618734 -0.001748821 -0.001101479 13 1 -0.000569100 -0.001778176 0.000525855 14 6 0.056274700 -0.016731406 0.025634626 15 1 -0.000575666 0.001769475 0.000528826 16 1 -0.000628180 0.001747628 -0.001099860 ------------------------------------------------------------------- Cartesian Forces: Max 0.056279373 RMS 0.018419817 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 9 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006504 at pt 29 Maximum DWI gradient std dev = 0.001487895 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26121 NET REACTION COORDINATE UP TO THIS POINT = 2.35074 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.182719 -1.361904 0.460920 2 1 0 0.152463 -1.090416 1.525748 3 1 0 0.194287 -2.450516 0.370975 4 6 0 1.245669 -0.669545 -0.301828 5 1 0 1.897391 -1.255944 -0.939755 6 6 0 1.242550 0.674972 -0.301801 7 1 0 1.891630 1.264418 -0.939602 8 6 0 0.176253 1.362449 0.460845 9 1 0 0.183200 2.451155 0.371022 10 1 0 0.147539 1.090910 1.525752 11 6 0 -1.320631 0.757789 -0.179068 12 1 0 -2.089622 1.193639 0.465748 13 1 0 -1.394937 1.191862 -1.181386 14 6 0 -1.317315 -0.763325 -0.179500 15 1 0 -1.389060 -1.197241 -1.182023 16 1 0 -2.084343 -1.203059 0.464928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099309 0.000000 3 H 1.092383 1.784692 0.000000 4 C 1.480206 2.170776 2.174840 0.000000 5 H 2.216579 3.025042 2.458776 1.084230 0.000000 6 C 2.419474 2.764927 3.364545 1.344521 2.136408 7 H 3.432114 3.827257 4.289443 2.136407 2.520368 8 C 2.724361 2.674160 3.814067 2.419571 3.432197 9 H 3.814119 3.725193 4.901684 3.364571 4.289425 10 H 2.674210 2.181331 3.725238 2.764985 3.827327 11 C 2.676331 2.914150 3.590369 2.939091 3.871619 12 H 3.419701 3.371565 4.301755 3.896768 4.885915 13 H 3.421680 3.864171 4.266425 3.348322 4.109691 14 C 1.737393 2.274886 2.331218 2.567615 3.339909 15 H 2.279663 3.117648 2.547447 2.827543 3.295890 16 H 2.272623 2.478170 2.599448 3.458545 4.222574 6 7 8 9 10 6 C 0.000000 7 H 1.084224 0.000000 8 C 1.480285 2.216614 0.000000 9 H 2.174796 2.458620 1.092427 0.000000 10 H 2.170715 3.024885 1.099357 1.784640 0.000000 11 C 2.567454 3.339717 1.736596 2.330578 2.274402 12 H 3.458543 4.222605 2.272160 2.599238 2.477711 13 H 2.827929 3.296247 2.279180 2.546822 3.117374 14 C 2.938803 3.871282 2.675762 3.589916 2.914081 15 H 3.347438 4.108705 3.420707 4.265529 3.863782 16 H 3.896548 4.885643 3.419378 4.301609 3.371785 11 12 13 14 15 11 C 0.000000 12 H 1.094121 0.000000 13 H 1.094798 1.787636 0.000000 14 C 1.521118 2.200571 2.198308 0.000000 15 H 2.198350 2.987013 2.389111 1.094752 0.000000 16 H 2.200662 2.396704 2.986851 1.094068 1.787707 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5658587 4.2913709 2.6245620 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.6229082808 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 1\IRC of TS-PM6.chk" B after Tr= 0.000144 0.000000 0.000257 Rot= 1.000000 0.000000 0.000204 0.000000 Ang= -0.02 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) = 0.303690696952E-01 A.U. after 12 cycles NFock= 11 Conv=0.56D-08 -V/T= 1.0014 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=1.45D-02 Max=9.98D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.21D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.22D-04 Max=2.10D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.70D-05 Max=3.11D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.89D-06 Max=7.64D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.32D-06 Max=6.65D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.52D-07 Max=9.09D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.84D-08 Max=7.84D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.39D-09 Max=1.32D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.051435424 0.016233722 -0.021771270 2 1 0.001377322 -0.001240705 -0.000489095 3 1 -0.002094527 0.000896877 -0.001405604 4 6 -0.001757794 0.002286332 -0.003940402 5 1 0.002155101 -0.001204185 0.003692690 6 6 -0.001758614 -0.002283712 -0.003949116 7 1 0.002145661 0.001214309 0.003688751 8 6 -0.051241213 -0.016402591 -0.021707205 9 1 -0.002083281 -0.000902393 -0.001401614 10 1 0.001373134 0.001247472 -0.000487892 11 6 0.052015686 0.014087367 0.024090634 12 1 -0.000229649 -0.001672009 -0.000866935 13 1 -0.000195680 -0.001730672 0.000629505 14 6 0.052168932 -0.013924714 0.024149928 15 1 -0.000201991 0.001723222 0.000632963 16 1 -0.000237662 0.001671682 -0.000865338 ------------------------------------------------------------------- Cartesian Forces: Max 0.052168932 RMS 0.016989603 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006746 at pt 29 Maximum DWI gradient std dev = 0.001430883 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26121 NET REACTION COORDINATE UP TO THIS POINT = 2.61196 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.165885 -1.356604 0.453561 2 1 0 0.157294 -1.095317 1.523597 3 1 0 0.185695 -2.447042 0.365070 4 6 0 1.244931 -0.668864 -0.303055 5 1 0 1.906083 -1.260833 -0.924690 6 6 0 1.241812 0.674291 -0.303030 7 1 0 1.900285 1.269347 -0.924552 8 6 0 0.159488 1.357096 0.453510 9 1 0 0.174654 2.447658 0.365134 10 1 0 0.152354 1.095835 1.523607 11 6 0 -1.303480 0.762165 -0.171059 12 1 0 -2.090042 1.187055 0.462781 13 1 0 -1.395130 1.184948 -1.178823 14 6 0 -1.300111 -0.767649 -0.171470 15 1 0 -1.389277 -1.190356 -1.179445 16 1 0 -2.084793 -1.196477 0.461968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101508 0.000000 3 H 1.094202 1.780492 0.000000 4 C 1.486538 2.168288 2.174923 0.000000 5 H 2.221944 3.013265 2.455668 1.083503 0.000000 6 C 2.419625 2.764825 3.362210 1.343158 2.138322 7 H 3.435544 3.824015 4.291211 2.138320 2.530187 8 C 2.713708 2.675710 3.805256 2.419729 3.435634 9 H 3.805300 3.727601 4.894712 3.362243 4.291200 10 H 2.675750 2.191157 3.727639 2.764883 3.824082 11 C 2.652992 2.907913 3.578279 2.925691 3.868045 12 H 3.399926 3.374177 4.288961 3.892684 4.887356 13 H 3.400137 3.861697 4.251348 3.342680 4.116361 14 C 1.699022 2.259347 2.305614 2.550355 3.330202 15 H 2.261167 3.115662 2.538764 2.824724 3.305944 16 H 2.256382 2.482789 2.593919 3.456978 4.225405 6 7 8 9 10 6 C 0.000000 7 H 1.083499 0.000000 8 C 1.486607 2.221965 0.000000 9 H 2.174880 2.455506 1.094242 0.000000 10 H 2.168230 3.013113 1.101552 1.780445 0.000000 11 C 2.550226 3.330030 1.698325 2.305054 2.258912 12 H 3.456971 4.225421 2.255967 2.593743 2.482341 13 H 2.825110 3.306288 2.260748 2.538200 3.115410 14 C 2.925384 3.867689 2.652465 3.577859 2.907836 15 H 3.341802 4.115377 3.399224 4.250500 3.861319 16 H 3.892466 4.887082 3.399647 4.288845 3.374403 11 12 13 14 15 11 C 0.000000 12 H 1.095886 0.000000 13 H 1.096692 1.782631 0.000000 14 C 1.529817 2.201621 2.199187 0.000000 15 H 2.199213 2.973224 2.375311 1.096651 0.000000 16 H 2.201692 2.383538 2.973048 1.095839 1.782698 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5912751 4.3468057 2.6439918 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.9050025488 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 1\IRC of TS-PM6.chk" B after Tr= 0.000179 0.000000 0.000293 Rot= 1.000000 0.000000 0.000229 0.000000 Ang= -0.03 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) = 0.217203284016E-01 A.U. after 12 cycles NFock= 11 Conv=0.46D-08 -V/T= 1.0010 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=1.45D-02 Max=9.46D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.49D-03 Max=1.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.17D-04 Max=1.99D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.47D-05 Max=2.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.25D-06 Max=7.01D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.23D-06 Max=5.71D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.45D-07 Max=8.95D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 15 RMS=1.76D-08 Max=7.82D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.30D-09 Max=1.25D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.045026737 0.014102252 -0.020308188 2 1 0.000971710 -0.001153413 -0.000631447 3 1 -0.002044569 0.000774390 -0.001442044 4 6 -0.002423317 0.001586815 -0.003161713 5 1 0.001988954 -0.001114665 0.003632034 6 6 -0.002422002 -0.001586478 -0.003170244 7 1 0.001980871 0.001123724 0.003627897 8 6 -0.044829069 -0.014235527 -0.020239449 9 1 -0.002033638 -0.000779277 -0.001437971 10 1 0.000968341 0.001158259 -0.000629498 11 6 0.046194913 0.011039417 0.021801862 12 1 0.000078831 -0.001546471 -0.000623003 13 1 0.000092230 -0.001640364 0.000667482 14 6 0.046344536 -0.010908880 0.021864302 15 1 0.000086433 0.001633764 0.000671344 16 1 0.000072513 0.001546455 -0.000621361 ------------------------------------------------------------------- Cartesian Forces: Max 0.046344536 RMS 0.015028501 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007280 at pt 19 Maximum DWI gradient std dev = 0.001509744 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26121 NET REACTION COORDINATE UP TO THIS POINT = 2.87317 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.149334 -1.351494 0.445823 2 1 0 0.161093 -1.100606 1.520622 3 1 0 0.176234 -2.443725 0.358142 4 6 0 1.243862 -0.668322 -0.304154 5 1 0 1.915273 -1.265972 -0.907834 6 6 0 1.240744 0.673749 -0.304132 7 1 0 1.909440 1.274527 -0.907717 8 6 0 0.143015 1.351940 0.445799 9 1 0 0.165243 2.444321 0.358225 10 1 0 0.156140 1.101144 1.520642 11 6 0 -1.286364 0.765958 -0.162893 12 1 0 -2.089272 1.180171 0.460518 13 1 0 -1.394218 1.177505 -1.175832 14 6 0 -1.282936 -0.771397 -0.163279 15 1 0 -1.388391 -1.182943 -1.176435 16 1 0 -2.084048 -1.189594 0.459713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103755 0.000000 3 H 1.096076 1.776390 0.000000 4 C 1.492374 2.165424 2.174976 0.000000 5 H 2.226712 3.000316 2.452357 1.082779 0.000000 6 C 2.419756 2.764726 3.360124 1.342075 2.140553 7 H 3.438900 3.820315 4.293228 2.140548 2.540506 8 C 2.703441 2.677789 3.796823 2.419866 3.438995 9 H 3.796859 3.730642 4.888059 3.360165 4.293225 10 H 2.677819 2.201755 3.730671 2.764783 3.820377 11 C 2.629708 2.900589 3.565492 2.911899 3.864474 12 H 3.379482 3.374894 4.275000 3.887342 4.887984 13 H 3.377595 3.857415 4.234702 3.335621 4.122515 14 C 1.660998 2.242571 2.279855 2.532820 3.320769 15 H 2.241590 3.111559 2.528349 2.820366 3.315605 16 H 2.239285 2.484775 2.586898 3.454012 4.227362 6 7 8 9 10 6 C 0.000000 7 H 1.082776 0.000000 8 C 1.492430 2.226715 0.000000 9 H 2.174935 2.452193 1.096111 0.000000 10 H 2.165371 3.000175 1.103792 1.776351 0.000000 11 C 2.532730 3.320628 1.660423 2.279392 2.242199 12 H 3.454006 4.227372 2.238935 2.586770 2.484348 13 H 2.820754 3.315940 2.241250 2.527859 3.111337 14 C 2.911571 3.864099 2.629234 3.565113 2.900507 15 H 3.334751 4.121536 3.376756 4.233911 3.857052 16 H 3.887126 4.887710 3.379260 4.274921 3.375129 11 12 13 14 15 11 C 0.000000 12 H 1.097669 0.000000 13 H 1.098658 1.777850 0.000000 14 C 1.537359 2.201799 2.199060 0.000000 15 H 2.199066 2.958911 2.360455 1.098624 0.000000 16 H 2.201845 2.369771 2.958721 1.097629 1.777910 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6180397 4.4044221 2.6636478 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.2074025550 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 1\IRC of TS-PM6.chk" B after Tr= 0.000217 0.000000 0.000340 Rot= 1.000000 0.000000 0.000260 0.000000 Ang= -0.03 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) = 0.142378213229E-01 A.U. after 11 cycles NFock= 10 Conv=0.97D-08 -V/T= 1.0007 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=1.45D-02 Max=8.59D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.49D-03 Max=8.89D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.13D-04 Max=1.90D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.27D-05 Max=2.97D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.71D-06 Max=6.47D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.15D-06 Max=5.16D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.38D-07 Max=8.91D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.70D-08 Max=8.36D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.23D-09 Max=1.07D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.036955473 0.011165098 -0.017939339 2 1 0.000635188 -0.001083884 -0.000688493 3 1 -0.001897890 0.000601506 -0.001448772 4 6 -0.002811528 0.001053486 -0.002368131 5 1 0.001784636 -0.000979186 0.003468991 6 6 -0.002806405 -0.001054056 -0.002376172 7 1 0.001778316 0.000986944 0.003464731 8 6 -0.036767538 -0.011259596 -0.017870175 9 1 -0.001887881 -0.000605582 -0.001444786 10 1 0.000632739 0.001087240 -0.000685931 11 6 0.038521155 0.007783774 0.018652038 12 1 0.000288981 -0.001368596 -0.000379215 13 1 0.000274703 -0.001501169 0.000637890 14 6 0.038657018 -0.007689331 0.018712941 15 1 0.000269552 0.001495019 0.000641924 16 1 0.000284428 0.001368332 -0.000377501 ------------------------------------------------------------------- Cartesian Forces: Max 0.038657018 RMS 0.012494667 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 12 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007989 at pt 19 Maximum DWI gradient std dev = 0.001815941 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26120 NET REACTION COORDINATE UP TO THIS POINT = 3.13437 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.133200 -1.346815 0.437616 2 1 0 0.164063 -1.106853 1.516848 3 1 0 0.165677 -2.440777 0.349577 4 6 0 1.242419 -0.667882 -0.305108 5 1 0 1.925437 -1.271436 -0.888286 6 6 0 1.239305 0.673309 -0.305091 7 1 0 1.919572 1.280033 -0.888193 8 6 0 0.126970 1.347224 0.437626 9 1 0 0.154742 2.441352 0.349682 10 1 0 0.159098 1.107408 1.516883 11 6 0 -1.269393 0.769016 -0.154534 12 1 0 -2.087390 1.172853 0.459131 13 1 0 -1.392363 1.169263 -1.172483 14 6 0 -1.265904 -0.774417 -0.154891 15 1 0 -1.386564 -1.174738 -1.173062 16 1 0 -2.082188 -1.182280 0.458336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106018 0.000000 3 H 1.097979 1.772535 0.000000 4 C 1.497650 2.162191 2.175118 0.000000 5 H 2.230653 2.985665 2.448758 1.082075 0.000000 6 C 2.419914 2.764885 3.358393 1.341195 2.143112 7 H 3.442271 3.816185 4.295655 2.143105 2.551476 8 C 2.694046 2.681155 3.789222 2.420028 3.442369 9 H 3.789248 3.735254 4.882141 3.358441 4.295663 10 H 2.681175 2.214267 3.735273 2.764940 3.816240 11 C 2.606655 2.892611 3.551947 2.897680 3.861189 12 H 3.358603 3.374147 4.259887 3.880721 4.888033 13 H 3.354164 3.851710 4.216224 3.327089 4.128629 14 C 1.623637 2.224866 2.254034 2.515074 3.312031 15 H 2.221166 3.105587 2.516096 2.814569 3.325628 16 H 2.221587 2.484307 2.578477 3.449705 4.228759 6 7 8 9 10 6 C 0.000000 7 H 1.082075 0.000000 8 C 1.497691 2.230635 0.000000 9 H 2.175081 2.448596 1.098008 0.000000 10 H 2.162146 2.985542 1.106047 1.772507 0.000000 11 C 2.515034 3.311932 1.623210 2.253686 2.224575 12 H 3.449707 4.228773 2.221320 2.578415 2.483915 13 H 2.814963 3.325959 2.220922 2.515696 3.105406 14 C 2.897334 3.860797 2.606249 3.551619 2.892529 15 H 3.326235 4.127661 3.353415 4.215504 3.851372 16 H 3.880509 4.887762 3.358453 4.259856 3.374398 11 12 13 14 15 11 C 0.000000 12 H 1.099449 0.000000 13 H 1.100699 1.773482 0.000000 14 C 1.543437 2.200846 2.197585 0.000000 15 H 2.197568 2.943873 2.344008 1.100676 0.000000 16 H 2.200864 2.355139 2.943669 1.099418 1.773530 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6458600 4.4641293 2.6832405 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5277446400 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 1\IRC of TS-PM6.chk" B after Tr= 0.000263 0.000000 0.000405 Rot= 1.000000 -0.000001 0.000302 0.000000 Ang= -0.03 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) = 0.822548234436E-02 A.U. after 11 cycles NFock= 10 Conv=0.81D-08 -V/T= 1.0004 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=1.45D-02 Max=7.59D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=8.74D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.10D-04 Max=1.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.11D-05 Max=2.93D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.28D-06 Max=6.02D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.08D-06 Max=4.76D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.34D-07 Max=8.90D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.67D-08 Max=8.32D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.18D-09 Max=1.00D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.027161702 0.007377641 -0.014602536 2 1 0.000383488 -0.001039910 -0.000656564 3 1 -0.001634762 0.000376963 -0.001420178 4 6 -0.002834049 0.000631742 -0.001527215 5 1 0.001534824 -0.000780838 0.003166279 6 6 -0.002824168 -0.000631490 -0.001534303 7 1 0.001530736 0.000787105 0.003162075 8 6 -0.027003062 -0.007432857 -0.014540174 9 1 -0.001626505 -0.000380141 -0.001416546 10 1 0.000381826 0.001042263 -0.000653745 11 6 0.028860779 0.004383342 0.014585127 12 1 0.000385111 -0.001127320 -0.000144585 13 1 0.000331275 -0.001297113 0.000542091 14 6 0.028967308 -0.004326876 0.014637234 15 1 0.000326751 0.001291131 0.000545878 16 1 0.000382151 0.001126359 -0.000142837 ------------------------------------------------------------------- Cartesian Forces: Max 0.028967308 RMS 0.009360416 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 13 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000008671 at pt 19 Maximum DWI gradient std dev = 0.002632188 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26115 NET REACTION COORDINATE UP TO THIS POINT = 3.39552 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.117845 -1.343173 0.428686 2 1 0 0.166561 -1.115505 1.512184 3 1 0 0.153563 -2.438702 0.337832 4 6 0 1.240526 -0.667522 -0.305811 5 1 0 1.937686 -1.277270 -0.864130 6 6 0 1.237421 0.672950 -0.305798 7 1 0 1.931794 1.285915 -0.864070 8 6 0 0.111711 1.343556 0.428735 9 1 0 0.142686 2.439255 0.337965 10 1 0 0.161584 1.116078 1.512240 11 6 0 -1.252902 0.770971 -0.145891 12 1 0 -2.084447 1.164886 0.459076 13 1 0 -1.389904 1.159720 -1.168799 14 6 0 -1.249352 -0.776346 -0.146217 15 1 0 -1.384139 -1.165244 -1.169350 16 1 0 -2.079265 -1.174327 0.458295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.108231 0.000000 3 H 1.099870 1.769215 0.000000 4 C 1.502132 2.158517 2.175510 0.000000 5 H 2.233279 2.968151 2.444736 1.081455 0.000000 6 C 2.420262 2.765931 3.357289 1.340476 2.146034 7 H 3.445828 3.811752 4.298773 2.146025 2.563192 8 C 2.686736 2.687723 3.783582 2.420375 3.445927 9 H 3.783597 3.743752 4.877969 3.357345 4.298792 10 H 2.687734 2.231588 3.743763 2.765981 3.811795 11 C 2.584317 2.884941 3.537532 2.883058 3.858887 12 H 3.337870 3.372871 4.243729 3.872754 4.888001 13 H 3.330126 3.845374 4.195339 3.317035 4.135770 14 C 1.587776 2.206838 2.228430 2.497360 3.305077 15 H 2.200303 3.098027 2.501564 2.807543 3.337698 16 H 2.203787 2.481506 2.568789 3.444085 4.230283 6 7 8 9 10 6 C 0.000000 7 H 1.081456 0.000000 8 C 1.502156 2.233242 0.000000 9 H 2.175479 2.444584 1.099889 0.000000 10 H 2.158483 2.968053 1.108250 1.769202 0.000000 11 C 2.497377 3.305032 1.587520 2.228218 2.206642 12 H 3.444103 4.230314 2.203623 2.568814 2.481168 13 H 2.807945 3.338032 2.200172 2.501276 3.097901 14 C 2.882701 3.858487 2.583998 3.537272 2.884872 15 H 3.316212 4.134826 3.329492 4.194711 3.845076 16 H 3.872555 4.887743 3.337811 4.243762 3.373152 11 12 13 14 15 11 C 0.000000 12 H 1.101191 0.000000 13 H 1.102831 1.769857 0.000000 14 C 1.547321 2.198214 2.194033 0.000000 15 H 2.193996 2.927747 2.324971 1.102819 0.000000 16 H 2.198204 2.339219 2.927530 1.101172 1.769890 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6738763 4.5254917 2.7019182 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.8587211444 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 1\IRC of TS-PM6.chk" B after Tr= 0.000335 0.000000 0.000501 Rot= 1.000000 -0.000001 0.000363 0.000000 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) = 0.398048730821E-02 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 1.0002 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=1.45D-02 Max=8.46D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=8.73D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.07D-04 Max=1.73D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.98D-05 Max=2.87D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.93D-06 Max=5.67D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.03D-06 Max=4.80D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.30D-07 Max=8.89D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.66D-08 Max=8.08D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.51D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.015858391 0.002804707 -0.010323754 2 1 0.000228765 -0.001027964 -0.000538277 3 1 -0.001221181 0.000108768 -0.001343740 4 6 -0.002314323 0.000274738 -0.000574817 5 1 0.001211822 -0.000484131 0.002649438 6 6 -0.002300092 -0.000271381 -0.000580261 7 1 0.001210482 0.000488765 0.002645711 8 6 -0.015755059 -0.002824899 -0.010278848 9 1 -0.001215850 -0.000111045 -0.001340914 10 1 0.000227394 0.001029798 -0.000535819 11 6 0.017280227 0.001120029 0.009633082 12 1 0.000352712 -0.000800056 0.000068389 13 1 0.000234626 -0.000994269 0.000390150 14 6 0.017337454 -0.001099851 0.009666636 15 1 0.000230565 0.000988501 0.000392997 16 1 0.000350850 0.000798290 0.000070026 ------------------------------------------------------------------- Cartesian Forces: Max 0.017337454 RMS 0.005697019 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 14 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000008726 at pt 19 Maximum DWI gradient std dev = 0.005035015 at pt 49 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26086 NET REACTION COORDINATE UP TO THIS POINT = 3.65638 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.104750 -1.342773 0.418241 2 1 0 0.169539 -1.131651 1.506196 3 1 0 0.139367 -2.439275 0.317789 4 6 0 1.238266 -0.667247 -0.305621 5 1 0 1.955071 -1.282817 -0.831162 6 6 0 1.235182 0.672684 -0.305614 7 1 0 1.949173 1.291528 -0.831146 8 6 0 0.098704 1.343147 0.418332 9 1 0 0.128539 2.439803 0.317955 10 1 0 0.164537 1.132252 1.506277 11 6 0 -1.238579 0.770948 -0.136853 12 1 0 -2.080569 1.156304 0.461998 13 1 0 -1.388500 1.148192 -1.164591 14 6 0 -1.234991 -0.776318 -0.137151 15 1 0 -1.382793 -1.153799 -1.165109 16 1 0 -2.075411 -1.165776 0.461240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110143 0.000000 3 H 1.101638 1.767230 0.000000 4 C 1.505048 2.154189 2.176304 0.000000 5 H 2.233449 2.945203 2.440136 1.081170 0.000000 6 C 2.421551 2.770176 3.357637 1.339935 2.149052 7 H 3.449986 3.808157 4.302829 2.149038 2.574351 8 C 2.685927 2.704273 3.783976 2.421651 3.450076 9 H 3.783980 3.764158 4.879090 3.357693 4.302858 10 H 2.704283 2.263908 3.764165 2.770211 3.808174 11 C 2.565244 2.881369 3.522920 2.869085 3.859976 12 H 3.320078 3.374622 4.228132 3.863838 4.889577 13 H 3.307576 3.841650 4.171540 3.306592 4.147342 14 C 1.556996 2.190788 2.204825 2.481386 3.303739 15 H 2.180710 3.089676 2.483628 2.800965 3.357009 16 H 2.187756 2.476468 2.558832 3.437595 4.234240 6 7 8 9 10 6 C 0.000000 7 H 1.081173 0.000000 8 C 1.505059 2.233405 0.000000 9 H 2.176283 2.440016 1.101645 0.000000 10 H 2.154166 2.945139 1.110151 1.767229 0.000000 11 C 2.481457 3.303757 1.556909 2.204754 2.190697 12 H 3.437633 4.234304 2.187703 2.558960 2.476206 13 H 2.801367 3.357349 2.180694 2.483467 3.089614 14 C 2.868752 3.859600 2.565041 3.522751 2.881349 15 H 3.305838 4.146463 3.307092 4.171041 3.841427 16 H 3.863680 4.889363 3.320137 4.228253 3.374966 11 12 13 14 15 11 C 0.000000 12 H 1.102755 0.000000 13 H 1.105005 1.767715 0.000000 14 C 1.547270 2.192946 2.186993 0.000000 15 H 2.186952 2.910488 2.301998 1.105005 0.000000 16 H 2.192920 2.322085 2.910261 1.102749 1.767731 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6973759 4.5843523 2.7155183 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.1568170497 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 1\IRC of TS-PM6.chk" B after Tr= 0.000475 -0.000001 0.000620 Rot= 1.000000 -0.000001 0.000449 0.000000 Ang= -0.05 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) = 0.164369267631E-02 A.U. after 11 cycles NFock= 10 Conv=0.97D-08 -V/T= 1.0001 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=1.46D-02 Max=9.06D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=8.86D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.04D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.89D-05 Max=2.82D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.69D-06 Max=5.44D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.84D-07 Max=4.67D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.29D-07 Max=8.89D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.66D-08 Max=8.07D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.30D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004741596 -0.001799443 -0.005680283 2 1 0.000159325 -0.001034816 -0.000374596 3 1 -0.000620704 -0.000133445 -0.001186163 4 6 -0.000904482 -0.000042854 0.000590468 5 1 0.000727062 -0.000033832 0.001781564 6 6 -0.000889803 0.000051965 0.000587762 7 1 0.000728804 0.000036741 0.001779239 8 6 -0.004714070 0.001800969 -0.005663237 9 1 -0.000619579 0.000132087 -0.001184881 10 1 0.000157257 0.001036434 -0.000373299 11 6 0.005212956 -0.000931337 0.004395304 12 1 0.000193720 -0.000366860 0.000234317 13 1 -0.000044223 -0.000540426 0.000227026 14 6 0.005211045 0.000923949 0.004403193 15 1 -0.000047875 0.000535715 0.000228120 16 1 0.000192164 0.000365152 0.000235467 ------------------------------------------------------------------- Cartesian Forces: Max 0.005680283 RMS 0.002175730 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 15 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006279 at pt 33 Maximum DWI gradient std dev = 0.014564989 at pt 37 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25781 NET REACTION COORDINATE UP TO THIS POINT = 3.91418 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.099258 -1.350884 0.405867 2 1 0 0.173752 -1.165378 1.498577 3 1 0 0.128353 -2.446313 0.280942 4 6 0 1.238016 -0.667104 -0.301846 5 1 0 1.977821 -1.283014 -0.794628 6 6 0 1.234967 0.672572 -0.301841 7 1 0 1.971970 1.291824 -0.794641 8 6 0 0.093230 1.351266 0.405980 9 1 0 0.117504 2.446822 0.281120 10 1 0 0.168662 1.166027 1.498676 11 6 0 -1.233842 0.769187 -0.128906 12 1 0 -2.077111 1.150727 0.472031 13 1 0 -1.395969 1.138637 -1.159099 14 6 0 -1.230284 -0.774594 -0.129198 15 1 0 -1.390361 -1.144368 -1.159600 16 1 0 -2.072000 -1.160230 0.471297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110845 0.000000 3 H 1.102913 1.767906 0.000000 4 C 1.505052 2.149989 2.176368 0.000000 5 H 2.230425 2.920153 2.435292 1.081431 0.000000 6 C 2.425914 2.783117 3.360308 1.339679 2.149183 7 H 3.454298 3.811860 4.304587 2.149171 2.574845 8 C 2.702158 2.744767 3.799800 2.425978 3.454357 9 H 3.799798 3.812263 4.893147 3.360346 4.304613 10 H 2.744793 2.331410 3.812283 2.783121 3.811837 11 C 2.560828 2.893538 3.516104 2.864074 3.869043 12 H 3.316477 3.388882 4.223657 3.859204 4.895916 13 H 3.298870 3.851721 4.153209 3.306578 4.168896 14 C 1.544697 2.184875 2.192887 2.476664 3.315604 15 H 2.170784 3.084282 2.465099 2.805689 3.390735 16 H 2.180594 2.469561 2.555738 3.434694 4.244843 6 7 8 9 10 6 C 0.000000 7 H 1.081433 0.000000 8 C 1.505059 2.230401 0.000000 9 H 2.176357 2.435226 1.102915 0.000000 10 H 2.149969 2.920111 1.110850 1.767907 0.000000 11 C 2.476744 3.315657 1.544682 2.192879 2.184839 12 H 3.434730 4.244929 2.180587 2.555903 2.469358 13 H 2.806053 3.391063 2.170806 2.464990 3.084249 14 C 2.863836 3.868763 2.560740 3.516022 2.893620 15 H 3.305960 4.168153 3.298527 4.152828 3.851612 16 H 3.859136 4.895800 3.316640 4.223850 3.389328 11 12 13 14 15 11 C 0.000000 12 H 1.103540 0.000000 13 H 1.106380 1.767678 0.000000 14 C 1.543785 2.187568 2.179129 0.000000 15 H 2.179110 2.898501 2.283013 1.106384 0.000000 16 H 2.187556 2.310962 2.898276 1.103538 1.767685 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6962351 4.6134931 2.7081920 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.2156295890 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 1\IRC of TS-PM6.chk" B after Tr= 0.000490 -0.000001 0.000340 Rot= 1.000000 0.000000 0.000305 0.000000 Ang= -0.03 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) = 0.580439681812E-03 A.U. after 10 cycles NFock= 9 Conv=0.99D-08 -V/T= 1.0000 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=1.46D-02 Max=9.05D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=9.05D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.01D-04 Max=1.60D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.85D-05 Max=2.78D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.59D-06 Max=5.38D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.65D-07 Max=4.59D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.28D-07 Max=8.90D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.66D-08 Max=8.06D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.16D-09 Max=9.39D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000432009 -0.003132250 -0.003410492 2 1 0.000069831 -0.000930708 -0.000337017 3 1 -0.000153371 -0.000054360 -0.000938476 4 6 0.000617852 -0.000140796 0.001531822 5 1 0.000257455 0.000240301 0.000832223 6 6 0.000626262 0.000152228 0.001532047 7 1 0.000259839 -0.000238933 0.000832005 8 6 -0.000438191 0.003134831 -0.003408032 9 1 -0.000154035 0.000053809 -0.000938534 10 1 0.000066754 0.000931777 -0.000336851 11 6 -0.000127475 -0.000308821 0.001839227 12 1 0.000076408 -0.000069913 0.000303821 13 1 -0.000300813 -0.000150194 0.000177718 14 6 -0.000140622 0.000296079 0.001838328 15 1 -0.000303114 0.000147321 0.000177917 16 1 0.000075227 0.000069629 0.000304294 ------------------------------------------------------------------- Cartesian Forces: Max 0.003410492 RMS 0.001133484 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 16 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000310 at pt 81 Maximum DWI gradient std dev = 0.029675812 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25033 NET REACTION COORDINATE UP TO THIS POINT = 4.16451 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.098057 -1.361681 0.393425 2 1 0 0.175961 -1.203732 1.490204 3 1 0 0.124023 -2.454281 0.240273 4 6 0 1.240817 -0.666968 -0.295236 5 1 0 1.995325 -1.279022 -0.770576 6 6 0 1.237795 0.672473 -0.295227 7 1 0 1.989533 1.287919 -0.770580 8 6 0 0.092002 1.362068 0.393544 9 1 0 0.113119 2.454781 0.240444 10 1 0 0.170733 1.204417 1.490312 11 6 0 -1.235640 0.768668 -0.122772 12 1 0 -2.074067 1.148581 0.486612 13 1 0 -1.411705 1.134651 -1.152362 14 6 0 -1.232116 -0.774117 -0.123064 15 1 0 -1.406174 -1.140501 -1.152856 16 1 0 -2.068999 -1.158083 0.485898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110829 0.000000 3 H 1.103587 1.768869 0.000000 4 C 1.504254 2.147051 2.174508 0.000000 5 H 2.227411 2.902909 2.429984 1.081592 0.000000 6 C 2.431260 2.799179 3.362118 1.339445 2.146658 7 H 3.457307 3.822109 4.301862 2.146652 2.566947 8 C 2.723755 2.791602 3.819559 2.431292 3.457336 9 H 3.819556 3.866596 4.909074 3.362138 4.301876 10 H 2.791648 2.408155 3.866633 2.799168 3.822070 11 C 2.565851 2.912846 3.516801 2.867688 3.879667 12 H 3.320876 3.406347 4.227635 3.859529 4.902421 13 H 3.301592 3.869351 4.144675 3.319092 4.192783 14 C 1.543163 2.184007 2.189538 2.481234 3.330252 15 H 2.168552 3.081058 2.451189 2.822465 3.425715 16 H 2.178563 2.459789 2.559259 3.436022 4.255830 6 7 8 9 10 6 C 0.000000 7 H 1.081594 0.000000 8 C 1.504257 2.227400 0.000000 9 H 2.174502 2.429951 1.103589 0.000000 10 H 2.147029 2.902867 1.110833 1.768869 0.000000 11 C 2.481304 3.330318 1.543158 2.189532 2.183987 12 H 3.436042 4.255913 2.178553 2.559403 2.459606 13 H 2.822789 3.426029 2.168566 2.451069 3.081023 14 C 2.867529 3.879471 2.565825 3.516757 2.913000 15 H 3.318580 4.192158 3.301323 4.144344 3.869317 16 H 3.859531 4.902382 3.321086 4.227845 3.406854 11 12 13 14 15 11 C 0.000000 12 H 1.103921 0.000000 13 H 1.106797 1.767810 0.000000 14 C 1.542790 2.185716 2.176030 0.000000 15 H 2.176025 2.893758 2.275160 1.106799 0.000000 16 H 2.185713 2.306669 2.893539 1.103920 1.767814 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6808508 4.6164559 2.6885288 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.1084011994 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 1\IRC of TS-PM6.chk" B after Tr= 0.000103 0.000000 -0.000153 Rot= 1.000000 0.000001 -0.000046 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.143769679170E-03 A.U. after 10 cycles NFock= 9 Conv=0.79D-08 -V/T= 1.0000 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=1.46D-02 Max=9.00D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.22D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.00D-04 Max=1.59D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.83D-05 Max=2.76D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.53D-06 Max=5.31D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.56D-07 Max=4.53D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.27D-07 Max=8.87D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.65D-08 Max=7.96D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.16D-09 Max=9.41D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000187904 -0.002402039 -0.002744971 2 1 0.000015149 -0.000739979 -0.000326515 3 1 -0.000065371 0.000062044 -0.000735131 4 6 0.000767229 -0.000059603 0.001574751 5 1 0.000216254 0.000129535 0.000455507 6 6 0.000771591 0.000067136 0.001576305 7 1 0.000217367 -0.000128535 0.000455948 8 6 -0.000195435 0.002402896 -0.002743866 9 1 -0.000065404 -0.000062435 -0.000735296 10 1 0.000012123 0.000740527 -0.000326600 11 6 -0.000512132 -0.000001494 0.001319054 12 1 0.000087551 -0.000042401 0.000275016 13 1 -0.000314455 -0.000065613 0.000180352 14 6 -0.000517854 -0.000006285 0.001319465 15 1 -0.000315647 0.000063559 0.000180608 16 1 0.000086940 0.000042687 0.000275372 ------------------------------------------------------------------- Cartesian Forces: Max 0.002744971 RMS 0.000915615 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000483 at pt 71 Maximum DWI gradient std dev = 0.025200436 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26056 NET REACTION COORDINATE UP TO THIS POINT = 4.42507 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.097090 -1.371943 0.380381 2 1 0 0.177073 -1.242248 1.480735 3 1 0 0.120787 -2.460781 0.198688 4 6 0 1.244627 -0.666802 -0.287796 5 1 0 2.011524 -1.275096 -0.749063 6 6 0 1.241622 0.672336 -0.287778 7 1 0 2.005779 1.284072 -0.749043 8 6 0 0.090999 1.372331 0.380505 9 1 0 0.109842 2.461271 0.198850 10 1 0 0.171683 1.242957 1.480848 11 6 0 -1.238383 0.768459 -0.116745 12 1 0 -2.070361 1.146544 0.503212 13 1 0 -1.430325 1.132023 -1.144592 14 6 0 -1.234880 -0.773938 -0.117033 15 1 0 -1.424845 -1.137987 -1.145078 16 1 0 -2.065322 -1.156033 0.502522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110854 0.000000 3 H 1.104148 1.769642 0.000000 4 C 1.503504 2.144414 2.172106 0.000000 5 H 2.224878 2.887610 2.424658 1.082090 0.000000 6 C 2.436281 2.815411 3.362936 1.339141 2.144300 7 H 3.460218 3.833845 4.298292 2.144297 2.559174 8 C 2.744280 2.837946 3.837536 2.436297 3.460232 9 H 3.837531 3.919669 4.922064 3.362945 4.298298 10 H 2.838008 2.485211 3.919719 2.815402 3.833811 11 C 2.571369 2.932303 3.517787 2.873077 3.890737 12 H 3.325012 3.422402 4.231626 3.860449 4.908596 13 H 3.305811 3.887574 4.137462 3.335452 4.218647 14 C 1.542457 2.183068 2.186996 2.487688 3.345109 15 H 2.167498 3.077646 2.438128 2.843067 3.461829 16 H 2.176594 2.447993 2.563934 3.437981 4.266300 6 7 8 9 10 6 C 0.000000 7 H 1.082092 0.000000 8 C 1.503505 2.224871 0.000000 9 H 2.172100 2.424639 1.104149 0.000000 10 H 2.144392 2.887562 1.110857 1.769642 0.000000 11 C 2.487753 3.345182 1.542457 2.186989 2.183057 12 H 3.437989 4.266377 2.176583 2.564065 2.447821 13 H 2.843368 3.462136 2.167508 2.438001 3.077608 14 C 2.872964 3.890593 2.571374 3.517760 2.932492 15 H 3.335009 4.218104 3.305583 4.137157 3.887581 16 H 3.860491 4.908604 3.325241 4.231837 3.422932 11 12 13 14 15 11 C 0.000000 12 H 1.104302 0.000000 13 H 1.107019 1.767800 0.000000 14 C 1.542401 2.184259 2.174112 0.000000 15 H 2.174114 2.890093 2.270017 1.107021 0.000000 16 H 2.184259 2.302582 2.889880 1.104301 1.767802 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6663693 4.6144037 2.6677762 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.9847453408 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 1\IRC of TS-PM6.chk" B after Tr= -0.000043 0.000000 -0.000224 Rot= 1.000000 0.000001 -0.000149 0.000000 Ang= 0.02 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) = -0.719813010704E-03 A.U. after 10 cycles NFock= 9 Conv=0.78D-08 -V/T= 1.0000 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=1.46D-02 Max=8.95D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.39D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.99D-04 Max=1.58D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.82D-05 Max=2.73D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.47D-06 Max=5.23D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.47D-07 Max=4.47D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.26D-07 Max=8.80D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.64D-08 Max=7.79D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.45D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000132189 -0.001721849 -0.002143767 2 1 0.000001183 -0.000565071 -0.000314657 3 1 -0.000045256 0.000124220 -0.000553906 4 6 0.000642296 -0.000057892 0.001276530 5 1 0.000155382 0.000088418 0.000343751 6 6 0.000644118 0.000062309 0.001278195 7 1 0.000155976 -0.000087773 0.000344180 8 6 -0.000138932 0.001722008 -0.002143104 9 1 -0.000044824 -0.000124556 -0.000553987 10 1 -0.000001383 0.000565327 -0.000314753 11 6 -0.000452728 0.000025348 0.001005951 12 1 0.000091158 -0.000037880 0.000213117 13 1 -0.000254947 -0.000046985 0.000170953 14 6 -0.000455104 -0.000029487 0.001006865 15 1 -0.000255631 0.000045532 0.000171215 16 1 0.000090881 0.000038330 0.000213417 ------------------------------------------------------------------- Cartesian Forces: Max 0.002143767 RMS 0.000703898 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000482 at pt 47 Maximum DWI gradient std dev = 0.033075650 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26120 NET REACTION COORDINATE UP TO THIS POINT = 4.68627 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.096129 -1.381535 0.367079 2 1 0 0.177931 -1.280305 1.470351 3 1 0 0.117701 -2.465844 0.157066 4 6 0 1.248689 -0.666628 -0.280175 5 1 0 2.027400 -1.271507 -0.727180 6 6 0 1.245694 0.672187 -0.280148 7 1 0 2.021689 1.280558 -0.727136 8 6 0 0.089997 1.381922 0.367205 9 1 0 0.106725 2.466323 0.157223 10 1 0 0.172367 1.281029 1.470469 11 6 0 -1.241321 0.768250 -0.110691 12 1 0 -2.066201 1.144511 0.520417 13 1 0 -1.449701 1.129739 -1.136249 14 6 0 -1.237830 -0.773751 -0.110972 15 1 0 -1.444260 -1.135811 -1.136725 16 1 0 -2.061182 -1.153978 0.519753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110923 0.000000 3 H 1.104670 1.770268 0.000000 4 C 1.502806 2.141837 2.169675 0.000000 5 H 2.222457 2.872239 2.419769 1.082627 0.000000 6 C 2.440938 2.831357 3.363147 1.338818 2.142159 7 H 3.462922 3.845310 4.294475 2.142158 2.552072 8 C 2.763464 2.883073 3.853599 2.440948 3.462931 9 H 3.853591 3.970717 4.932179 3.363151 4.294477 10 H 2.883146 2.561340 3.970777 2.831359 3.845289 11 C 2.576551 2.951363 3.518238 2.878846 3.901949 12 H 3.328678 3.437766 4.235105 3.861305 4.914388 13 H 3.309997 3.905363 4.130089 3.352776 4.245415 14 C 1.541875 2.182099 2.184602 2.494570 3.359940 15 H 2.166704 3.073959 2.425409 2.864575 3.498366 16 H 2.174645 2.435820 2.569059 3.439860 4.276114 6 7 8 9 10 6 C 0.000000 7 H 1.082628 0.000000 8 C 1.502806 2.222452 0.000000 9 H 2.169670 2.419755 1.104671 0.000000 10 H 2.141816 2.872187 1.110925 1.770267 0.000000 11 C 2.494631 3.360015 1.541877 2.184596 2.182092 12 H 3.439861 4.276184 2.174633 2.569184 2.435657 13 H 2.864859 3.498667 2.166712 2.425281 3.073918 14 C 2.878758 3.901834 2.576568 3.518215 2.951565 15 H 3.352377 4.244928 3.309793 4.129798 3.905389 16 H 3.861365 4.914421 3.328908 4.235307 3.438293 11 12 13 14 15 11 C 0.000000 12 H 1.104671 0.000000 13 H 1.107188 1.767720 0.000000 14 C 1.542005 2.182792 2.172408 0.000000 15 H 2.172413 2.886659 2.265557 1.107190 0.000000 16 H 2.182794 2.298494 2.886453 1.104669 1.767722 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6536191 4.6108492 2.6476176 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.8642377465 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 1\IRC of TS-PM6.chk" B after Tr= -0.000072 0.000000 -0.000201 Rot= 1.000000 0.000001 -0.000166 0.000000 Ang= 0.02 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) = -0.115418377658E-02 A.U. after 10 cycles NFock= 9 Conv=0.77D-08 -V/T= 0.9999 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=1.46D-02 Max=8.89D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.56D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.98D-04 Max=1.58D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.80D-05 Max=2.71D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.41D-06 Max=5.15D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.37D-07 Max=4.41D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=8.71D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.62D-08 Max=7.67D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.47D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000088342 -0.001205668 -0.001578204 2 1 -0.000004467 -0.000416937 -0.000293591 3 1 -0.000031661 0.000160759 -0.000393838 4 6 0.000466613 -0.000066914 0.000955643 5 1 0.000090132 0.000069922 0.000267742 6 6 0.000467138 0.000069537 0.000956821 7 1 0.000090475 -0.000069587 0.000268032 8 6 -0.000093538 0.001205577 -0.001577751 9 1 -0.000030982 -0.000160995 -0.000393854 10 1 -0.000006434 0.000417022 -0.000293651 11 6 -0.000328943 0.000037962 0.000741552 12 1 0.000084676 -0.000030803 0.000149022 13 1 -0.000184475 -0.000036810 0.000150091 14 6 -0.000329852 -0.000040166 0.000742423 15 1 -0.000184906 0.000035829 0.000150324 16 1 0.000084567 0.000031272 0.000149239 ------------------------------------------------------------------- Cartesian Forces: Max 0.001578204 RMS 0.000514969 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000482 at pt 47 Maximum DWI gradient std dev = 0.045130008 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26124 NET REACTION COORDINATE UP TO THIS POINT = 4.94750 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.095174 -1.390707 0.353635 2 1 0 0.178695 -1.318331 1.459147 3 1 0 0.114709 -2.469710 0.115339 4 6 0 1.252718 -0.666454 -0.272461 5 1 0 2.042828 -1.268134 -0.704810 6 6 0 1.249728 0.672032 -0.272425 7 1 0 2.037143 1.277256 -0.704747 8 6 0 0.089001 1.391090 0.353764 9 1 0 0.103712 2.470178 0.115495 10 1 0 0.172954 1.319065 1.459269 11 6 0 -1.244219 0.768044 -0.104598 12 1 0 -2.061657 1.142531 0.537762 13 1 0 -1.469164 1.127578 -1.127510 14 6 0 -1.240736 -0.773562 -0.104871 15 1 0 -1.463757 -1.133752 -1.127975 16 1 0 -2.056651 -1.151971 0.537123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111022 0.000000 3 H 1.105177 1.770759 0.000000 4 C 1.502147 2.139377 2.167300 0.000000 5 H 2.220064 2.856610 2.415382 1.083152 0.000000 6 C 2.445370 2.847279 3.362912 1.338489 2.140143 7 H 3.465464 3.856597 4.290461 2.140141 2.545397 8 C 2.781804 2.927606 3.868241 2.445380 3.465472 9 H 3.868231 4.020425 4.939900 3.362912 4.290460 10 H 2.927684 2.637402 4.020492 2.847290 3.856587 11 C 2.581502 2.970343 3.518254 2.884555 3.912921 12 H 3.332134 3.453110 4.238313 3.861861 4.919562 13 H 3.314016 3.922844 4.122355 3.370208 4.272259 14 C 1.541347 2.181217 2.182348 2.501373 3.374362 15 H 2.165977 3.070003 2.412917 2.886089 3.534581 16 H 2.172789 2.423752 2.574712 3.441377 4.285046 6 7 8 9 10 6 C 0.000000 7 H 1.083153 0.000000 8 C 1.502147 2.220059 0.000000 9 H 2.167294 2.415370 1.105178 0.000000 10 H 2.139359 2.856556 1.111025 1.770758 0.000000 11 C 2.501431 3.374436 1.541349 2.182342 2.181211 12 H 3.441372 4.285107 2.172778 2.574835 2.423597 13 H 2.886359 3.534872 2.165985 2.412794 3.069958 14 C 2.884480 3.912824 2.581523 3.518230 2.970545 15 H 3.369841 4.271813 3.313826 4.122073 3.922877 16 H 3.861929 4.919608 3.332357 4.238502 3.453622 11 12 13 14 15 11 C 0.000000 12 H 1.105021 0.000000 13 H 1.107346 1.767598 0.000000 14 C 1.541609 2.181353 2.170784 0.000000 15 H 2.170790 2.883337 2.261337 1.107347 0.000000 16 H 2.181355 2.294508 2.883139 1.105020 1.767600 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6415913 4.6070848 2.6282498 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.7482118760 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 1\IRC of TS-PM6.chk" B after Tr= -0.000078 0.000000 -0.000198 Rot= 1.000000 0.000001 -0.000169 0.000000 Ang= 0.02 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) = -0.146242417205E-02 A.U. after 10 cycles NFock= 9 Conv=0.79D-08 -V/T= 0.9999 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=1.46D-02 Max=8.92D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.72D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.78D-05 Max=2.68D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.35D-06 Max=5.06D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.27D-07 Max=4.34D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=8.58D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.61D-08 Max=7.60D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.14D-09 Max=9.47D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000047737 -0.000805399 -0.001058527 2 1 -0.000008798 -0.000289529 -0.000272417 3 1 -0.000020090 0.000186904 -0.000252114 4 6 0.000289032 -0.000076590 0.000663744 5 1 0.000031206 0.000056866 0.000196377 6 6 0.000288985 0.000078091 0.000664374 7 1 0.000031433 -0.000056784 0.000196537 8 6 -0.000051298 0.000805300 -0.001058222 9 1 -0.000019260 -0.000187033 -0.000252103 10 1 -0.000010173 0.000289521 -0.000272436 11 6 -0.000198781 0.000049941 0.000505450 12 1 0.000074839 -0.000024084 0.000090217 13 1 -0.000117410 -0.000028982 0.000126266 14 6 -0.000199063 -0.000051108 0.000506051 15 1 -0.000117690 0.000028382 0.000126458 16 1 0.000074807 0.000024505 0.000090342 ------------------------------------------------------------------- Cartesian Forces: Max 0.001058527 RMS 0.000350260 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000477 at pt 47 Maximum DWI gradient std dev = 0.066209363 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26125 NET REACTION COORDINATE UP TO THIS POINT = 5.20875 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.094237 -1.399630 0.340115 2 1 0 0.179381 -1.356659 1.447148 3 1 0 0.111825 -2.472508 0.073408 4 6 0 1.256559 -0.666280 -0.264658 5 1 0 2.057600 -1.264893 -0.682185 6 6 0 1.253573 0.671877 -0.264615 7 1 0 2.051935 1.274082 -0.682108 8 6 0 0.088023 1.400010 0.340248 9 1 0 0.100813 2.472964 0.073566 10 1 0 0.173461 1.357397 1.447274 11 6 0 -1.246946 0.767851 -0.098475 12 1 0 -2.056733 1.140596 0.555058 13 1 0 -1.488416 1.125471 -1.118459 14 6 0 -1.243469 -0.773383 -0.098742 15 1 0 -1.483038 -1.131743 -1.118915 16 1 0 -2.051739 -1.150008 0.554442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111134 0.000000 3 H 1.105672 1.771114 0.000000 4 C 1.501514 2.137104 2.164986 0.000000 5 H 2.217666 2.840807 2.411492 1.083666 0.000000 6 C 2.449673 2.863385 3.362291 1.338160 2.138200 7 H 3.467889 3.867943 4.286230 2.138198 2.538981 8 C 2.799647 2.972002 3.881774 2.449682 3.467897 9 H 3.881762 4.069264 4.945484 3.362290 4.286227 10 H 2.972083 2.714062 4.069334 2.863404 3.867942 11 C 2.586331 2.989465 3.517916 2.889964 3.923364 12 H 3.335509 3.468762 4.241363 3.861948 4.923909 13 H 3.317885 3.940159 4.114216 3.387364 4.298651 14 C 1.540856 2.180478 2.180248 2.507815 3.388073 15 H 2.165254 3.065763 2.400599 2.907198 3.569954 16 H 2.171050 2.411954 2.580971 3.442347 4.292914 6 7 8 9 10 6 C 0.000000 7 H 1.083667 0.000000 8 C 1.501514 2.217661 0.000000 9 H 2.164979 2.411481 1.105673 0.000000 10 H 2.137087 2.840752 1.111136 1.771113 0.000000 11 C 2.507869 3.388143 1.540859 2.180243 2.180473 12 H 3.442337 4.292965 2.171041 2.581093 2.411808 13 H 2.907456 3.570235 2.165262 2.400481 3.065716 14 C 2.889897 3.923279 2.586353 3.517890 2.989662 15 H 3.387021 4.298235 3.317704 4.113940 3.940195 16 H 3.862021 4.923963 3.335724 4.241538 3.469257 11 12 13 14 15 11 C 0.000000 12 H 1.105350 0.000000 13 H 1.107505 1.767448 0.000000 14 C 1.541239 2.179947 2.169209 0.000000 15 H 2.169216 2.880076 2.257220 1.107506 0.000000 16 H 2.179949 2.290610 2.879885 1.105349 1.767450 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6295685 4.6038563 2.6097315 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.6368359067 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 1\IRC of TS-PM6.chk" B after Tr= -0.000080 0.000000 -0.000218 Rot= 1.000000 0.000001 -0.000172 0.000000 Ang= 0.02 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) = -0.165964702370E-02 A.U. after 10 cycles NFock= 9 Conv=0.85D-08 -V/T= 0.9999 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=1.46D-02 Max=9.12D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=9.88D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.77D-05 Max=2.65D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.29D-06 Max=4.97D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.18D-07 Max=4.27D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.23D-07 Max=8.43D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.60D-08 Max=7.85D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=9.45D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012429 -0.000480323 -0.000594119 2 1 -0.000012540 -0.000176441 -0.000252707 3 1 -0.000010317 0.000206385 -0.000126051 4 6 0.000134154 -0.000085299 0.000403827 5 1 -0.000017118 0.000045752 0.000130448 6 6 0.000133874 0.000085990 0.000404095 7 1 -0.000016950 -0.000045871 0.000130521 8 6 -0.000014528 0.000480314 -0.000593964 9 1 -0.000009388 -0.000206433 -0.000126045 10 1 -0.000013374 0.000176393 -0.000252701 11 6 -0.000085969 0.000060344 0.000296790 12 1 0.000063585 -0.000018227 0.000038774 13 1 -0.000058244 -0.000022388 0.000102554 14 6 -0.000085927 -0.000060870 0.000297069 15 1 -0.000058415 0.000022101 0.000102696 16 1 0.000063584 0.000018571 0.000038812 ------------------------------------------------------------------- Cartesian Forces: Max 0.000594119 RMS 0.000210649 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000472 at pt 47 Maximum DWI gradient std dev = 0.109597979 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 5.47001 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.093323 -1.408358 0.326541 2 1 0 0.179982 -1.395356 1.434327 3 1 0 0.109061 -2.474256 0.031267 4 6 0 1.260165 -0.666110 -0.256765 5 1 0 2.071656 -1.261752 -0.659406 6 6 0 1.257180 0.671723 -0.256718 7 1 0 2.066009 1.271003 -0.659320 8 6 0 0.087070 1.408735 0.326676 9 1 0 0.098039 2.474701 0.031425 10 1 0 0.173884 1.396100 1.434455 11 6 0 -1.249461 0.767678 -0.092327 12 1 0 -2.051429 1.138696 0.572258 13 1 0 -1.507367 1.123400 -1.109121 14 6 0 -1.245988 -0.773222 -0.092589 15 1 0 -1.502010 -1.129764 -1.109574 16 1 0 -2.046448 -1.148082 0.571655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111246 0.000000 3 H 1.106153 1.771336 0.000000 4 C 1.500899 2.135038 2.162729 0.000000 5 H 2.215262 2.824889 2.408106 1.084171 0.000000 6 C 2.453873 2.879723 3.361294 1.337836 2.136317 7 H 3.470215 3.879424 4.281767 2.136315 2.532761 8 C 2.817100 3.016364 3.894275 2.453882 3.470222 9 H 3.894260 4.117304 4.948970 3.361292 4.281762 10 H 3.016446 2.791462 4.117377 2.879746 3.879428 11 C 2.591071 3.008769 3.517243 2.894997 3.933189 12 H 3.338836 3.484792 4.244269 3.861510 4.927370 13 H 3.321616 3.957323 4.105661 3.404128 4.324419 14 C 1.540396 2.179888 2.178306 2.513807 3.400985 15 H 2.164516 3.061219 2.388457 2.927775 3.604325 16 H 2.169435 2.400487 2.587852 3.442712 4.299676 6 7 8 9 10 6 C 0.000000 7 H 1.084172 0.000000 8 C 1.500898 2.215256 0.000000 9 H 2.162722 2.408096 1.106154 0.000000 10 H 2.135022 2.824833 1.111248 1.771335 0.000000 11 C 2.513858 3.401053 1.540400 2.178302 2.179883 12 H 3.442697 4.299719 2.169426 2.587976 2.400346 13 H 2.928024 3.604598 2.164523 2.388344 3.061169 14 C 2.894936 3.933111 2.591093 3.517213 3.008963 15 H 3.403799 4.324022 3.321440 4.105387 3.957359 16 H 3.861587 4.927431 3.339046 4.244435 3.485278 11 12 13 14 15 11 C 0.000000 12 H 1.105658 0.000000 13 H 1.107666 1.767278 0.000000 14 C 1.540904 2.178575 2.167678 0.000000 15 H 2.167685 2.876861 2.253170 1.107667 0.000000 16 H 2.178576 2.286783 2.876673 1.105657 1.767280 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6173434 4.6013979 2.5920691 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5301755808 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 1\IRC of TS-PM6.chk" B after Tr= -0.000080 0.000000 -0.000247 Rot= 1.000000 0.000000 -0.000174 0.000000 Ang= 0.02 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) = -0.176004012445E-02 A.U. after 10 cycles NFock= 9 Conv=0.64D-08 -V/T= 0.9999 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=1.46D-02 Max=9.32D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.00D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.56D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.75D-05 Max=2.62D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.22D-06 Max=4.88D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.08D-07 Max=4.20D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.22D-07 Max=8.26D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.58D-08 Max=8.10D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=9.41D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017087 -0.000209630 -0.000187626 2 1 -0.000015691 -0.000074605 -0.000233605 3 1 -0.000002244 0.000219662 -0.000014404 4 6 0.000010649 -0.000092962 0.000174090 5 1 -0.000055390 0.000036220 0.000071815 6 6 0.000010253 0.000093038 0.000174136 7 1 -0.000055259 -0.000036500 0.000071836 8 6 0.000016202 0.000209750 -0.000187610 9 1 -0.000001255 -0.000219689 -0.000014412 10 1 -0.000016048 0.000074547 -0.000233625 11 6 0.000001838 0.000068598 0.000114611 12 1 0.000051946 -0.000013253 -0.000005276 13 1 -0.000008016 -0.000016706 0.000080367 14 6 0.000002103 -0.000068643 0.000114575 15 1 -0.000008100 0.000016668 0.000080418 16 1 0.000051924 0.000013505 -0.000005290 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233625 RMS 0.000104975 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000506 at pt 64 Maximum DWI gradient std dev = 0.229442653 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 5.73129 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. PES minimum detected within a second-order step. Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.373530 -1.414354 0.518433 2 1 0 0.026436 -1.036645 1.475532 3 1 0 0.249780 -2.483300 0.408162 4 6 0 1.233678 -0.708731 -0.278402 5 1 0 1.817160 -1.216096 -1.046673 6 6 0 1.230449 0.714081 -0.278342 7 1 0 1.811909 1.224191 -1.046311 8 6 0 0.366686 1.415707 0.518221 9 1 0 0.238573 2.484190 0.408161 10 1 0 0.021332 1.036419 1.475345 11 6 0 -1.500521 0.680411 -0.255933 12 1 0 -2.002871 1.245031 0.520038 13 1 0 -1.312941 1.243344 -1.162769 14 6 0 -1.497635 -0.686677 -0.256476 15 1 0 -1.307021 -1.248164 -1.163534 16 1 0 -1.997388 -1.254170 0.519010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085899 0.000000 3 H 1.081720 1.811621 0.000000 4 C 1.368468 2.154355 2.142083 0.000000 5 H 2.138441 3.098454 2.485765 1.090005 0.000000 6 C 2.428866 2.755134 3.414123 1.422815 2.158737 7 H 3.388108 3.828706 4.277993 2.158755 2.440293 8 C 2.830069 2.654477 3.902311 2.428893 3.388091 9 H 3.902437 3.685182 4.967502 3.414139 4.277920 10 H 2.654432 2.073071 3.685035 2.755170 3.828759 11 C 2.915433 2.877125 3.676091 3.066931 3.902437 12 H 3.566456 3.199547 4.357454 3.863928 4.806700 13 H 3.568470 3.735360 4.335642 3.328358 3.982443 14 C 2.152036 2.333479 2.592886 2.731490 3.448559 15 H 2.383461 2.964375 2.533658 2.744012 3.126530 16 H 2.376323 2.249025 2.563749 3.372411 4.123540 6 7 8 9 10 6 C 0.000000 7 H 1.089993 0.000000 8 C 1.368532 2.138483 0.000000 9 H 2.142053 2.485654 1.081749 0.000000 10 H 2.154364 3.098415 1.085917 1.811661 0.000000 11 C 2.731270 3.448563 2.150916 2.592121 2.332403 12 H 3.372488 4.123885 2.375696 2.563611 2.248005 13 H 2.744297 3.127077 2.382558 2.532729 2.963570 14 C 3.066764 3.902350 2.914767 3.675671 2.876721 15 H 3.327571 3.981709 3.567325 4.334692 3.734639 16 H 3.863769 4.806584 3.566103 4.357424 3.199469 11 12 13 14 15 11 C 0.000000 12 H 1.083181 0.000000 13 H 1.083712 1.818748 0.000000 14 C 1.367090 2.142366 2.140200 0.000000 15 H 2.140230 3.087822 2.491515 1.083677 0.000000 16 H 2.142432 2.499208 3.087786 1.083135 1.818680 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3839652 3.8280768 2.4376200 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.9298086334 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 1\IRC of TS-PM6.chk" B after Tr= -0.000914 0.000002 -0.002936 Rot= 0.999999 -0.000006 0.001444 0.000002 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) = 0.111897652919 A.U. after 17 cycles NFock= 16 Conv=0.64D-08 -V/T= 1.0053 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.63D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.92D-03 Max=3.52D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.24D-04 Max=5.58D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.05D-04 Max=9.32D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.69D-05 Max=1.42D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.74D-06 Max=2.27D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.84D-07 Max=4.73D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=1.08D-07 Max=1.26D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 14 RMS=2.13D-08 Max=1.61D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.10D-09 Max=1.93D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009920020 -0.003869532 0.003883570 2 1 -0.000484976 0.000068436 -0.000615523 3 1 0.000437055 -0.000217842 0.000287238 4 6 -0.000063824 -0.002426122 0.000509146 5 1 -0.000216536 0.000160512 -0.000279949 6 6 -0.000090466 0.002434934 0.000515191 7 1 -0.000220854 -0.000161779 -0.000284963 8 6 0.009981090 0.003913073 0.003907345 9 1 0.000421228 0.000212410 0.000283871 10 1 -0.000472179 -0.000066293 -0.000603157 11 6 -0.010464902 -0.002266085 -0.004168990 12 1 0.000447185 0.000018269 0.000053528 13 1 0.000384597 0.000023520 0.000293847 14 6 -0.010416302 0.002218227 -0.004138075 15 1 0.000384107 -0.000023889 0.000290509 16 1 0.000454758 -0.000017840 0.000066411 ------------------------------------------------------------------- Cartesian Forces: Max 0.010464902 RMS 0.003343564 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000035073 at pt 14 Maximum DWI gradient std dev = 0.047446529 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26102 NET REACTION COORDINATE UP TO THIS POINT = 0.26102 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.390610 -1.420455 0.524190 2 1 0 0.016333 -1.034639 1.467329 3 1 0 0.259448 -2.488145 0.414038 4 6 0 1.233151 -0.713310 -0.277099 5 1 0 1.813635 -1.213569 -1.052490 6 6 0 1.229887 0.718662 -0.277051 7 1 0 1.808267 1.221635 -1.052251 8 6 0 0.383852 1.421895 0.524048 9 1 0 0.248024 2.489026 0.413978 10 1 0 0.011470 1.034425 1.467277 11 6 0 -1.517923 0.675422 -0.262848 12 1 0 -1.996560 1.247132 0.522510 13 1 0 -1.305971 1.245455 -1.159583 14 6 0 -1.514961 -0.681779 -0.263333 15 1 0 -1.300058 -1.250276 -1.160317 16 1 0 -1.990919 -1.256225 0.521629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085564 0.000000 3 H 1.081341 1.811410 0.000000 4 C 1.360880 2.151030 2.139114 0.000000 5 H 2.133945 3.100290 2.488121 1.090162 0.000000 6 C 2.433556 2.754930 3.420960 1.431975 2.162310 7 H 3.387559 3.827543 4.279172 2.162321 2.435210 8 C 2.842358 2.656955 3.913565 2.433566 3.387539 9 H 3.913633 3.685030 4.977184 3.420967 4.279121 10 H 2.656990 2.069069 3.685011 2.754983 3.827598 11 C 2.941876 2.876067 3.691258 3.081751 3.910384 12 H 3.579750 3.186048 4.365047 3.861832 4.801382 13 H 3.580580 3.721288 4.343569 3.326060 3.973689 14 C 2.190214 2.337640 2.621129 2.748328 3.461953 15 H 2.392673 2.946847 2.538301 2.735974 3.115776 16 H 2.387186 2.229912 2.567753 3.365613 4.117560 6 7 8 9 10 6 C 0.000000 7 H 1.090157 0.000000 8 C 1.360908 2.133959 0.000000 9 H 2.139104 2.488065 1.081358 0.000000 10 H 2.151029 3.100251 1.085580 1.811426 0.000000 11 C 2.748187 3.461943 2.189332 2.620271 2.336934 12 H 3.365790 4.117917 2.386820 2.567536 2.229353 13 H 2.736229 3.116178 2.391913 2.537216 2.946282 14 C 3.081495 3.910144 2.941242 3.690647 2.875823 15 H 3.325281 3.972871 3.579544 4.342504 3.720782 16 H 3.861561 4.801115 3.579367 4.364786 3.186046 11 12 13 14 15 11 C 0.000000 12 H 1.082928 0.000000 13 H 1.083511 1.818339 0.000000 14 C 1.357205 2.137799 2.135690 0.000000 15 H 2.135704 3.090966 2.495738 1.083491 0.000000 16 H 2.137847 2.503363 3.090959 1.082907 1.818314 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3608607 3.7816632 2.4150889 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.7324059512 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 1\IRC of TS-PM6.chk" B after Tr= 0.000380 0.000000 -0.000103 Rot= 1.000000 0.000002 -0.000042 -0.000001 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) = 0.109572880160 A.U. after 12 cycles NFock= 11 Conv=0.42D-08 -V/T= 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.61D-02 Max=1.18D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.65D-03 Max=3.18D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.67D-04 Max=4.71D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.40D-05 Max=6.81D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.39D-05 Max=1.29D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.55D-06 Max=2.22D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.20D-07 Max=4.04D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=8.60D-08 Max=9.92D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 4 RMS=1.74D-08 Max=1.50D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.49D-09 Max=1.17D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.015284503 -0.005817078 0.005746704 2 1 -0.000633799 0.000051510 -0.000719413 3 1 0.000833174 -0.000400344 0.000506212 4 6 -0.000053295 -0.003485376 0.000861602 5 1 -0.000272464 0.000215912 -0.000426274 6 6 -0.000071011 0.003486193 0.000852373 7 1 -0.000275716 -0.000218109 -0.000430255 8 6 0.015307768 0.005897036 0.005776879 9 1 0.000828704 0.000403177 0.000505318 10 1 -0.000629592 -0.000054898 -0.000715231 11 6 -0.015989747 -0.003448130 -0.006359048 12 1 0.000428145 0.000090884 0.000077129 13 1 0.000385630 0.000083613 0.000288890 14 6 -0.015960237 0.003367306 -0.006334109 15 1 0.000385107 -0.000083726 0.000289618 16 1 0.000432830 -0.000087970 0.000079607 ------------------------------------------------------------------- Cartesian Forces: Max 0.015989747 RMS 0.005099953 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000017058 at pt 45 Maximum DWI gradient std dev = 0.021552062 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26110 NET REACTION COORDINATE UP TO THIS POINT = 0.52212 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.407564 -1.426882 0.530401 2 1 0 0.008449 -1.033989 1.460048 3 1 0 0.271720 -2.493734 0.421123 4 6 0 1.233123 -0.717107 -0.276127 5 1 0 1.810638 -1.211012 -1.058056 6 6 0 1.229839 0.722460 -0.276087 7 1 0 1.805241 1.219055 -1.057864 8 6 0 0.400823 1.428408 0.530287 9 1 0 0.260250 2.494664 0.421059 10 1 0 0.003627 1.033735 1.460019 11 6 0 -1.535642 0.671524 -0.269872 12 1 0 -1.992751 1.248954 0.523842 13 1 0 -1.301870 1.247243 -1.157301 14 6 0 -1.532655 -0.677969 -0.270335 15 1 0 -1.295961 -1.252061 -1.158026 16 1 0 -1.987063 -1.258027 0.522990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085312 0.000000 3 H 1.081003 1.810948 0.000000 4 C 1.354922 2.148148 2.137020 0.000000 5 H 2.130354 3.101623 2.490303 1.090357 0.000000 6 C 2.438489 2.755190 3.427535 1.439571 2.164975 7 H 3.387782 3.826819 4.280641 2.164984 2.430073 8 C 2.855298 2.661168 3.925784 2.438496 3.387764 9 H 3.925835 3.687044 4.988411 3.427539 4.280598 10 H 2.661201 2.067730 3.687034 2.755234 3.826863 11 C 2.969814 2.878474 3.709836 3.097482 3.919536 12 H 3.594671 3.176966 4.375625 3.861555 4.797874 13 H 3.594641 3.710993 4.354597 3.325857 3.967438 14 C 2.228565 2.344350 2.651582 2.766061 3.475952 15 H 2.404859 2.933146 2.548153 2.731334 3.108477 16 H 2.400585 2.215928 2.576713 3.361663 4.113933 6 7 8 9 10 6 C 0.000000 7 H 1.090353 0.000000 8 C 1.354942 2.130361 0.000000 9 H 2.137013 2.490259 1.081015 0.000000 10 H 2.148151 3.101595 1.085327 1.810969 0.000000 11 C 2.765958 3.475949 2.227785 2.650746 2.343730 12 H 3.361870 4.114296 2.400301 2.576504 2.215463 13 H 2.731572 3.108829 2.404150 2.547057 2.932623 14 C 3.097194 3.919241 2.969202 3.709196 2.878232 15 H 3.325089 3.966598 3.593660 4.353533 3.710519 16 H 3.861258 4.797562 3.594300 4.375328 3.176956 11 12 13 14 15 11 C 0.000000 12 H 1.082753 0.000000 13 H 1.083344 1.817570 0.000000 14 C 1.349496 2.134347 2.132231 0.000000 15 H 2.132239 3.093424 2.499311 1.083328 0.000000 16 H 2.134379 2.506987 3.093419 1.082737 1.817545 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3355692 3.7321215 2.3909541 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.4997069485 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 1\IRC of TS-PM6.chk" B after Tr= 0.000378 0.000000 -0.000092 Rot= 1.000000 0.000000 -0.000049 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.106614772078 A.U. after 13 cycles NFock= 12 Conv=0.65D-08 -V/T= 1.0051 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.60D-02 Max=1.14D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.42D-03 Max=2.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.15D-04 Max=4.17D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=7.05D-05 Max=5.31D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.12D-05 Max=1.16D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.25D-06 Max=2.00D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=4.28D-07 Max=2.96D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 39 RMS=5.67D-08 Max=5.93D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=1.21D-08 Max=9.79D-08 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.61D-09 Max=6.33D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.017268849 -0.006951742 0.006911797 2 1 -0.000506659 -0.000055404 -0.000665370 3 1 0.001225829 -0.000535563 0.000698148 4 6 0.000418209 -0.003234489 0.000642338 5 1 -0.000228104 0.000233049 -0.000445709 6 6 0.000402048 0.003237498 0.000634498 7 1 -0.000230207 -0.000234949 -0.000449282 8 6 0.017283482 0.007039842 0.006939145 9 1 0.001222163 0.000540849 0.000698227 10 1 -0.000504021 0.000052947 -0.000663885 11 6 -0.018579072 -0.002896419 -0.007358665 12 1 0.000202335 0.000099985 -0.000004552 13 1 0.000185279 0.000093858 0.000201550 14 6 -0.018550821 0.002803910 -0.007338204 15 1 0.000184825 -0.000094475 0.000202088 16 1 0.000205865 -0.000098897 -0.000002126 ------------------------------------------------------------------- Cartesian Forces: Max 0.018579072 RMS 0.005833166 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010822 at pt 45 Maximum DWI gradient std dev = 0.011249506 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26110 NET REACTION COORDINATE UP TO THIS POINT = 0.78323 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.424255 -1.433578 0.536989 2 1 0 0.003285 -1.034859 1.454114 3 1 0 0.287218 -2.500144 0.429614 4 6 0 1.233587 -0.720107 -0.275511 5 1 0 1.808542 -1.208535 -1.063042 6 6 0 1.230289 0.725462 -0.275479 7 1 0 1.803126 1.216560 -1.062889 8 6 0 0.417525 1.435189 0.536899 9 1 0 0.275710 2.501143 0.429554 10 1 0 -0.001512 1.034580 1.454099 11 6 0 -1.553640 0.668735 -0.276981 12 1 0 -1.992108 1.250491 0.523784 13 1 0 -1.300839 1.248738 -1.156138 14 6 0 -1.550629 -0.675270 -0.277427 15 1 0 -1.294932 -1.253566 -1.156856 16 1 0 -1.986382 -1.259560 0.522957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085039 0.000000 3 H 1.080682 1.810325 0.000000 4 C 1.350636 2.145767 2.135732 0.000000 5 H 2.127673 3.102449 2.492129 1.090569 0.000000 6 C 2.443614 2.756041 3.433814 1.445573 2.166790 7 H 3.388823 3.826697 4.282456 2.166798 2.425101 8 C 2.868775 2.667212 3.938952 2.443618 3.388808 9 H 3.938989 3.691511 5.001301 3.433817 4.282421 10 H 2.667241 2.069445 3.691505 2.756075 3.826730 11 C 2.999056 2.884951 3.732269 3.114084 3.930179 12 H 3.611538 3.173316 4.389927 3.863578 4.796849 13 H 3.610741 3.705263 4.369285 3.327938 3.964229 14 C 2.266820 2.354185 2.684726 2.784578 3.490787 15 H 2.420148 2.924100 2.563989 2.730340 3.105218 16 H 2.416951 2.208239 2.591721 3.361066 4.113326 6 7 8 9 10 6 C 0.000000 7 H 1.090565 0.000000 8 C 1.350650 2.127677 0.000000 9 H 2.135728 2.492095 1.080691 0.000000 10 H 2.145770 3.102428 1.085051 1.810346 0.000000 11 C 2.784507 3.490793 2.266130 2.683921 2.353631 12 H 3.361297 4.113694 2.416737 2.591526 2.207844 13 H 2.730565 3.105531 2.419486 2.562897 2.923602 14 C 3.113769 3.929839 2.998465 3.731613 2.884706 15 H 3.327179 3.963371 3.609808 4.368232 3.704812 16 H 3.863261 4.796503 3.611182 4.389610 3.173297 11 12 13 14 15 11 C 0.000000 12 H 1.082552 0.000000 13 H 1.083157 1.816588 0.000000 14 C 1.344009 2.131993 2.129867 0.000000 15 H 2.129871 3.095303 2.502311 1.083145 0.000000 16 H 2.132016 2.510057 3.095301 1.082539 1.816566 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3082332 3.6796583 2.3653231 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.2298236833 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 1\IRC of TS-PM6.chk" B after Tr= 0.000403 0.000000 -0.000059 Rot= 1.000000 0.000000 -0.000052 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.103434115265 A.U. after 13 cycles NFock= 12 Conv=0.59D-08 -V/T= 1.0049 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.59D-02 Max=1.09D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.24D-03 Max=2.62D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.73D-04 Max=3.70D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.20D-05 Max=4.25D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=9.24D-06 Max=9.93D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.93D-06 Max=1.69D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.41D-07 Max=2.25D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 36 RMS=4.44D-08 Max=2.75D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.46D-09 Max=4.08D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.017517989 -0.007241389 0.007288920 2 1 -0.000296484 -0.000179605 -0.000530403 3 1 0.001537977 -0.000611794 0.000828461 4 6 0.000805699 -0.002659396 0.000422051 5 1 -0.000154707 0.000226779 -0.000406851 6 6 0.000793164 0.002663925 0.000415032 7 1 -0.000156223 -0.000228312 -0.000409805 8 6 0.017525941 0.007330012 0.007312502 9 1 0.001535027 0.000618795 0.000829071 10 1 -0.000295150 0.000178061 -0.000529452 11 6 -0.019269854 -0.002144491 -0.007602385 12 1 -0.000078929 0.000093779 -0.000106819 13 1 -0.000072197 0.000086417 0.000089844 14 6 -0.019244064 0.002049357 -0.007585479 15 1 -0.000072280 -0.000087992 0.000090213 16 1 -0.000075909 -0.000094145 -0.000104900 ------------------------------------------------------------------- Cartesian Forces: Max 0.019269854 RMS 0.005980232 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006197 at pt 34 Maximum DWI gradient std dev = 0.007678620 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26113 NET REACTION COORDINATE UP TO THIS POINT = 1.04435 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.440674 -1.440313 0.543743 2 1 0 0.000638 -1.037158 1.449578 3 1 0 0.305708 -2.507144 0.439258 4 6 0 1.234403 -0.722470 -0.275115 5 1 0 1.807265 -1.206151 -1.067410 6 6 0 1.231093 0.727830 -0.275089 7 1 0 1.801834 1.214162 -1.067288 8 6 0 0.433949 1.442007 0.543674 9 1 0 0.294170 2.508227 0.439207 10 1 0 -0.004149 1.036864 1.449573 11 6 0 -1.571753 0.666738 -0.284105 12 1 0 -1.994448 1.251784 0.522448 13 1 0 -1.302693 1.249978 -1.156035 14 6 0 -1.568720 -0.673361 -0.284537 15 1 0 -1.296784 -1.254826 -1.156749 16 1 0 -1.988690 -1.260865 0.521641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084760 0.000000 3 H 1.080399 1.809607 0.000000 4 C 1.347528 2.143775 2.134916 0.000000 5 H 2.125609 3.102852 2.493452 1.090802 0.000000 6 C 2.448692 2.757477 3.439722 1.450304 2.167956 7 H 3.390341 3.827187 4.284413 2.167962 2.420320 8 C 2.882327 2.674823 3.952612 2.448694 3.390328 9 H 3.952639 3.698211 5.015385 3.439724 4.284385 10 H 2.674846 2.074027 3.698208 2.757502 3.827211 11 C 3.029002 2.895053 3.757877 3.131212 3.941959 12 H 3.630104 3.174774 4.407628 3.867721 4.798136 13 H 3.628531 3.703901 4.387241 3.332180 3.963870 14 C 2.304761 2.366936 2.720316 2.803569 3.506284 15 H 2.438204 2.919525 2.585251 2.732688 3.105715 16 H 2.436083 2.206476 2.612329 3.363483 4.115501 6 7 8 9 10 6 C 0.000000 7 H 1.090799 0.000000 8 C 1.347538 2.125610 0.000000 9 H 2.134914 2.493428 1.080406 0.000000 10 H 2.143778 3.102837 1.084769 1.809625 0.000000 11 C 2.803526 3.506300 2.304149 2.719546 2.366435 12 H 3.363734 4.115876 2.435929 2.612155 2.206137 13 H 2.732906 3.106001 2.437583 2.584174 2.919046 14 C 3.130875 3.941583 3.028431 3.757215 2.894804 15 H 3.331428 3.962996 3.627641 4.386203 3.703466 16 H 3.867388 4.797763 3.629763 4.407301 3.174747 11 12 13 14 15 11 C 0.000000 12 H 1.082348 0.000000 13 H 1.082971 1.815444 0.000000 14 C 1.340102 2.130411 2.128266 0.000000 15 H 2.128267 3.096697 2.504811 1.082961 0.000000 16 H 2.130426 2.512656 3.096696 1.082339 1.815424 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2800926 3.6254034 2.3388140 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.9332411692 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 1\IRC of TS-PM6.chk" B after Tr= 0.000422 0.000000 -0.000025 Rot= 1.000000 0.000000 -0.000054 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.100254023213 A.U. after 13 cycles NFock= 12 Conv=0.36D-08 -V/T= 1.0048 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=1.58D-02 Max=1.12D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.10D-03 Max=2.41D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.39D-04 Max=3.29D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.54D-05 Max=3.89D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.86D-06 Max=8.29D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.66D-06 Max=1.41D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.74D-07 Max=2.00D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 34 RMS=3.64D-08 Max=2.41D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.85D-09 Max=3.22D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.016875673 -0.007003457 0.007165295 2 1 -0.000090114 -0.000287533 -0.000379991 3 1 0.001750743 -0.000634970 0.000896399 4 6 0.001062648 -0.002061771 0.000275040 5 1 -0.000082603 0.000210933 -0.000345246 6 6 0.001053462 0.002067277 0.000269104 7 1 -0.000083675 -0.000212040 -0.000347720 8 6 0.016878977 0.007088009 0.007185248 9 1 0.001748323 0.000643111 0.000897267 10 1 -0.000089606 0.000287007 -0.000379260 11 6 -0.018887637 -0.001500288 -0.007414914 12 1 -0.000331873 0.000081497 -0.000197805 13 1 -0.000305136 0.000073082 -0.000013126 14 6 -0.018865030 0.001407742 -0.007401234 15 1 -0.000304921 -0.000075493 -0.000012821 16 1 -0.000329232 -0.000083106 -0.000196238 ------------------------------------------------------------------- Cartesian Forces: Max 0.018887637 RMS 0.005808307 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0001752862 Current lowest Hessian eigenvalue = 0.0000215695 Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003526 at pt 34 Maximum DWI gradient std dev = 0.005507901 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26116 NET REACTION COORDINATE UP TO THIS POINT = 1.30551 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.456831 -1.446933 0.550526 2 1 0 0.000184 -1.040718 1.446372 3 1 0 0.326836 -2.514503 0.449772 4 6 0 1.235475 -0.724332 -0.274839 5 1 0 1.806699 -1.203858 -1.071177 6 6 0 1.232158 0.729697 -0.274818 7 1 0 1.801258 1.211858 -1.071082 8 6 0 0.450109 1.448707 0.550475 9 1 0 0.315272 2.515683 0.449732 10 1 0 -0.004600 1.040422 1.446375 11 6 0 -1.589889 0.665291 -0.291198 12 1 0 -1.999457 1.252876 0.520004 13 1 0 -1.307089 1.251004 -1.156884 14 6 0 -1.586836 -0.672003 -0.291618 15 1 0 -1.301175 -1.255881 -1.157594 16 1 0 -1.993669 -1.261982 0.519213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084471 0.000000 3 H 1.080165 1.808854 0.000000 4 C 1.345238 2.142105 2.134338 0.000000 5 H 2.123947 3.102928 2.494208 1.091053 0.000000 6 C 2.453577 2.759461 3.445210 1.454033 2.168622 7 H 3.392089 3.828256 4.286337 2.168628 2.415722 8 C 2.895648 2.683711 3.966405 2.453578 3.392078 9 H 3.966424 3.706826 5.030199 3.445210 4.286316 10 H 2.683728 2.081145 3.706825 2.759478 3.828271 11 C 3.059257 2.908255 3.786021 3.148651 3.954604 12 H 3.650103 3.180770 4.428286 3.873746 4.801481 13 H 3.647674 3.706466 4.407958 3.338350 3.966026 14 C 2.342285 2.382266 2.758008 2.822846 3.522309 15 H 2.458610 2.918984 2.611164 2.737955 3.109511 16 H 2.457670 2.209984 2.637873 3.368525 4.120136 6 7 8 9 10 6 C 0.000000 7 H 1.091051 0.000000 8 C 1.345245 2.123947 0.000000 9 H 2.134338 2.494191 1.080170 0.000000 10 H 2.142107 3.102918 1.084478 1.808870 0.000000 11 C 2.822829 3.522333 2.341740 2.757275 2.381811 12 H 3.368796 4.120518 2.457570 2.637724 2.209695 13 H 2.738170 3.109777 2.458028 2.610111 2.918523 14 C 3.148297 3.954198 3.058705 3.785361 2.908004 15 H 3.337603 3.965137 3.646820 4.406937 3.706045 16 H 3.873401 4.801083 3.649776 4.427956 3.180737 11 12 13 14 15 11 C 0.000000 12 H 1.082151 0.000000 13 H 1.082796 1.814202 0.000000 14 C 1.337297 2.129353 2.127181 0.000000 15 H 2.127181 3.097708 2.506892 1.082789 0.000000 16 H 2.129363 2.514866 3.097708 1.082144 1.814185 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2520126 3.5701798 2.3118633 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.6184933028 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 1\IRC of TS-PM6.chk" B after Tr= 0.000435 0.000001 0.000005 Rot= 1.000000 0.000000 -0.000055 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.971927294342E-01 A.U. after 13 cycles NFock= 12 Conv=0.24D-08 -V/T= 1.0046 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=1.57D-02 Max=1.14D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.99D-03 Max=2.23D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.13D-04 Max=2.94D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.01D-05 Max=3.64D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.90D-06 Max=6.91D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.45D-06 Max=1.17D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.28D-07 Max=1.65D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 31 RMS=3.32D-08 Max=2.72D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.11D-09 Max=4.16D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.015804289 -0.006471581 0.006752909 2 1 0.000076102 -0.000365344 -0.000244464 3 1 0.001864467 -0.000617075 0.000910463 4 6 0.001209059 -0.001552789 0.000203917 5 1 -0.000023561 0.000191859 -0.000281253 6 6 0.001202534 0.001558841 0.000199088 7 1 -0.000024328 -0.000192591 -0.000283264 8 6 0.015804475 0.006549950 0.006769447 9 1 0.001862500 0.000625823 0.000911415 10 1 0.000076065 0.000365668 -0.000243807 11 6 -0.017930249 -0.001033467 -0.006995714 12 1 -0.000525249 0.000068397 -0.000263774 13 1 -0.000481127 0.000059139 -0.000093951 14 6 -0.017911315 0.000946241 -0.006984845 15 1 -0.000480720 -0.000062148 -0.000093676 16 1 -0.000522941 -0.000070922 -0.000262491 ------------------------------------------------------------------- Cartesian Forces: Max 0.017930249 RMS 0.005471123 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001987 at pt 34 Maximum DWI gradient std dev = 0.004128759 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26118 NET REACTION COORDINATE UP TO THIS POINT = 1.56670 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.472752 -1.453342 0.557254 2 1 0 0.001559 -1.045335 1.444352 3 1 0 0.350161 -2.522004 0.460874 4 6 0 1.236750 -0.725802 -0.274612 5 1 0 1.806727 -1.201643 -1.074406 6 6 0 1.233426 0.731173 -0.274595 7 1 0 1.801278 1.209637 -1.074334 8 6 0 0.466028 1.455195 0.557219 9 1 0 0.338574 2.523293 0.460845 10 1 0 -0.003227 1.045045 1.444363 11 6 0 -1.608004 0.664221 -0.298235 12 1 0 -2.006760 1.253804 0.516647 13 1 0 -1.313619 1.251851 -1.158544 14 6 0 -1.604935 -0.671020 -0.298645 15 1 0 -1.307700 -1.256767 -1.159251 16 1 0 -2.000946 -1.262946 0.515872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084175 0.000000 3 H 1.079980 1.808121 0.000000 4 C 1.343506 2.140709 2.133852 0.000000 5 H 2.122536 3.102774 2.494399 1.091316 0.000000 6 C 2.458191 2.761930 3.450251 1.456979 2.168905 7 H 3.393894 3.829839 4.288094 2.168910 2.411286 8 C 2.908545 2.693583 3.980053 2.458191 3.393886 9 H 3.980066 3.716984 5.045310 3.450251 4.288078 10 H 2.693595 2.090385 3.716984 2.761940 3.829848 11 C 3.089576 2.924019 3.816109 3.166283 3.967906 12 H 3.671276 3.190615 4.451394 3.881402 4.806595 13 H 3.667854 3.712388 4.430875 3.346166 3.970298 14 C 2.379364 2.399786 2.797393 2.842314 3.538757 15 H 2.480936 2.921919 2.640858 2.745676 3.116070 16 H 2.481360 2.217985 2.667575 3.375805 4.126877 6 7 8 9 10 6 C 0.000000 7 H 1.091314 0.000000 8 C 1.343511 2.122536 0.000000 9 H 2.133852 2.494388 1.079984 0.000000 10 H 2.140710 3.102767 1.084181 1.808135 0.000000 11 C 2.842318 3.538788 2.378877 2.796698 2.399372 12 H 3.376095 4.127266 2.481307 2.667453 2.217742 13 H 2.745890 3.116321 2.480390 2.639835 2.921475 14 C 3.165915 3.967474 3.089043 3.815454 2.923768 15 H 3.345421 3.969395 3.667031 4.429873 3.711979 16 H 3.881045 4.806176 3.670962 4.451065 3.190579 11 12 13 14 15 11 C 0.000000 12 H 1.081965 0.000000 13 H 1.082637 1.812930 0.000000 14 C 1.335244 2.128641 2.126435 0.000000 15 H 2.126434 3.098433 2.508624 1.082631 0.000000 16 H 2.128648 2.516757 3.098433 1.081960 1.812916 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2245737 3.5145636 2.2847675 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2922513879 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 1\IRC of TS-PM6.chk" B after Tr= 0.000443 0.000001 0.000029 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.943127119864E-01 A.U. after 12 cycles NFock= 11 Conv=0.86D-08 -V/T= 1.0045 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=1.56D-02 Max=1.16D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.91D-03 Max=2.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.92D-04 Max=2.63D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.58D-05 Max=3.39D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.20D-06 Max=5.94D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.31D-06 Max=1.01D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.00D-07 Max=1.44D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 28 RMS=2.97D-08 Max=2.68D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.74D-09 Max=4.31D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.014546408 -0.005805446 0.006199102 2 1 0.000195693 -0.000411395 -0.000134929 3 1 0.001891273 -0.000570951 0.000883479 4 6 0.001284768 -0.001150338 0.000184060 5 1 0.000019853 0.000172449 -0.000224210 6 6 0.001280233 0.001156636 0.000180285 7 1 0.000019316 -0.000172869 -0.000225819 8 6 0.014544579 0.005876827 0.006212590 9 1 0.001889702 0.000579866 0.000884401 10 1 0.000195296 0.000412340 -0.000134298 11 6 -0.016690399 -0.000713189 -0.006463326 12 1 -0.000655890 0.000056159 -0.000303543 13 1 -0.000596145 0.000046478 -0.000150351 14 6 -0.016675136 0.000632556 -0.006454842 15 1 -0.000595653 -0.000049837 -0.000150099 16 1 -0.000653899 -0.000059286 -0.000302500 ------------------------------------------------------------------- Cartesian Forces: Max 0.016690399 RMS 0.005056344 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001082 at pt 34 Maximum DWI gradient std dev = 0.003258675 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26120 NET REACTION COORDINATE UP TO THIS POINT = 1.82790 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.488466 -1.459486 0.563883 2 1 0 0.004437 -1.050795 1.443355 3 1 0 0.375221 -2.529463 0.472311 4 6 0 1.238203 -0.726965 -0.274387 5 1 0 1.807237 -1.199494 -1.077181 6 6 0 1.234875 0.732343 -0.274373 7 1 0 1.801783 1.207484 -1.077129 8 6 0 0.481739 1.461417 0.563861 9 1 0 0.363615 2.530868 0.472294 10 1 0 -0.000355 1.050519 1.443374 11 6 0 -1.626093 0.663409 -0.305204 12 1 0 -2.016007 1.254593 0.512564 13 1 0 -1.321892 1.252551 -1.160875 14 6 0 -1.623009 -0.670296 -0.305605 15 1 0 -1.315966 -1.257512 -1.161579 16 1 0 -2.010168 -1.263779 0.511801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083875 0.000000 3 H 1.079842 1.807447 0.000000 4 C 1.342159 2.139552 2.133376 0.000000 5 H 2.121284 3.102468 2.494075 1.091587 0.000000 6 C 2.462502 2.764806 3.454840 1.459312 2.168892 7 H 3.395652 3.831856 4.289594 2.168896 2.406985 8 C 2.920911 2.704170 3.993350 2.462501 3.395646 9 H 3.993358 3.728308 5.060344 3.454839 4.289583 10 H 2.704178 2.101320 3.728309 2.764811 3.831860 11 C 3.119833 2.941868 3.847625 3.184067 3.981723 12 H 3.693406 3.203651 4.476458 3.890469 4.813214 13 H 3.688812 3.721098 4.455459 3.355359 3.976302 14 C 2.416021 2.419137 2.838059 2.861944 3.555555 15 H 2.504793 2.927777 2.673494 2.755426 3.124882 16 H 2.506828 2.229751 2.700666 3.384993 4.135406 6 7 8 9 10 6 C 0.000000 7 H 1.091586 0.000000 8 C 1.342162 2.121284 0.000000 9 H 2.133378 2.494070 1.079845 0.000000 10 H 2.139553 3.102463 1.083880 1.807458 0.000000 11 C 2.861965 3.555590 2.415585 2.837401 2.418761 12 H 3.385299 4.135802 2.506819 2.700574 2.229552 13 H 2.755642 3.125122 2.504282 2.672503 2.927352 14 C 3.183689 3.981269 3.119316 3.846980 2.941621 15 H 3.354616 3.975386 3.688016 4.454476 3.720701 16 H 3.890101 4.812776 3.693102 4.476132 3.203615 11 12 13 14 15 11 C 0.000000 12 H 1.081793 0.000000 13 H 1.082497 1.811684 0.000000 14 C 1.333708 2.128155 2.125911 0.000000 15 H 2.125910 3.098949 2.510070 1.082492 0.000000 16 H 2.128160 2.518379 3.098949 1.081789 1.811672 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1981296 3.4589185 2.2577072 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9592788497 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 1\IRC of TS-PM6.chk" B after Tr= 0.000445 0.000001 0.000046 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.916454273438E-01 A.U. after 11 cycles NFock= 10 Conv=0.78D-08 -V/T= 1.0044 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=1.56D-02 Max=1.18D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.84D-03 Max=1.93D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.75D-04 Max=2.37D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.24D-05 Max=3.16D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.69D-06 Max=5.41D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.21D-06 Max=8.89D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.84D-07 Max=1.33D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 28 RMS=2.70D-08 Max=2.54D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.20D-09 Max=4.03D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.013231082 -0.005100888 0.005593097 2 1 0.000274929 -0.000429491 -0.000051955 3 1 0.001847949 -0.000507929 0.000828263 4 6 0.001321450 -0.000843371 0.000192942 5 1 0.000049057 0.000153781 -0.000177213 6 6 0.001318354 0.000849750 0.000190101 7 1 0.000048693 -0.000153961 -0.000178480 8 6 0.013228050 0.005165194 0.005603954 9 1 0.001846728 0.000516629 0.000829097 10 1 0.000274299 0.000430849 -0.000051347 11 6 -0.015336015 -0.000496213 -0.005886569 12 1 -0.000732608 0.000045161 -0.000321357 13 1 -0.000658724 0.000035645 -0.000185089 14 6 -0.015324091 0.000422615 -0.005880060 15 1 -0.000658230 -0.000039144 -0.000184866 16 1 -0.000730924 -0.000048628 -0.000320518 ------------------------------------------------------------------- Cartesian Forces: Max 0.015336015 RMS 0.004613560 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000535 at pt 34 Maximum DWI gradient std dev = 0.002730689 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26122 NET REACTION COORDINATE UP TO THIS POINT = 2.08912 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.504003 -1.465337 0.570392 2 1 0 0.008564 -1.056895 1.443233 3 1 0 0.401564 -2.536726 0.483870 4 6 0 1.239836 -0.727887 -0.274132 5 1 0 1.808132 -1.197403 -1.079589 6 6 0 1.236505 0.733273 -0.274122 7 1 0 1.802673 1.205392 -1.079553 8 6 0 0.497272 1.467342 0.570382 9 1 0 0.389940 2.538255 0.483864 10 1 0 0.003762 1.056640 1.443260 11 6 0 -1.644171 0.662778 -0.312102 12 1 0 -2.026904 1.255262 0.507909 13 1 0 -1.331574 1.253128 -1.163750 14 6 0 -1.641074 -0.669751 -0.312496 15 1 0 -1.325641 -1.258139 -1.164451 16 1 0 -2.021043 -1.264499 0.507157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083575 0.000000 3 H 1.079748 1.806855 0.000000 4 C 1.341083 2.138602 2.132878 0.000000 5 H 2.120136 3.102066 2.493315 1.091863 0.000000 6 C 2.466505 2.768005 3.458984 1.461163 2.168650 7 H 3.397301 3.834217 4.290786 2.168653 2.402801 8 C 2.932686 2.715231 4.006146 2.466503 3.397296 9 H 4.006151 3.740447 5.074994 3.458983 4.290780 10 H 2.715236 2.113541 3.740448 2.768005 3.834217 11 C 3.149971 2.961420 3.880133 3.202013 3.995961 12 H 3.716322 3.219321 4.503022 3.900776 4.821121 13 H 3.710342 3.732095 4.481229 3.365708 3.983709 14 C 2.452306 2.440035 2.879612 2.881752 3.572656 15 H 2.529863 2.936089 2.708318 2.766859 3.135510 16 H 2.533809 2.244692 2.736445 3.395835 4.145460 6 7 8 9 10 6 C 0.000000 7 H 1.091862 0.000000 8 C 1.341086 2.120136 0.000000 9 H 2.132880 2.493313 1.079750 0.000000 10 H 2.138603 3.102063 1.083579 1.806864 0.000000 11 C 2.881789 3.572694 2.451914 2.878990 2.439694 12 H 3.396157 4.145863 2.533840 2.736382 2.244534 13 H 2.767077 3.135741 2.529383 2.707359 2.935682 14 C 3.201626 3.995489 3.149471 3.879499 2.961181 15 H 3.364967 3.982781 3.709570 4.480265 3.731711 16 H 3.900399 4.820666 3.716028 4.502702 3.219287 11 12 13 14 15 11 C 0.000000 12 H 1.081637 0.000000 13 H 1.082374 1.810506 0.000000 14 C 1.332533 2.127817 2.125533 0.000000 15 H 2.125532 3.099313 2.511275 1.082370 0.000000 16 H 2.127820 2.519768 3.099314 1.081634 1.810497 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1728852 3.4034538 2.2307828 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.6228174788 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 1\IRC of TS-PM6.chk" B after Tr= 0.000439 0.000001 0.000056 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.892042432077E-01 A.U. after 11 cycles NFock= 10 Conv=0.78D-08 -V/T= 1.0043 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=1.55D-02 Max=1.20D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.78D-03 Max=1.81D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.61D-04 Max=2.13D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.97D-05 Max=3.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.29D-06 Max=4.90D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.14D-06 Max=8.09D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.74D-07 Max=1.20D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 25 RMS=2.41D-08 Max=2.36D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.67D-09 Max=3.32D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011927226 -0.004410336 0.004984706 2 1 0.000323608 -0.000425172 0.000008434 3 1 0.001751873 -0.000436989 0.000755661 4 6 0.001339321 -0.000614118 0.000215215 5 1 0.000066774 0.000136142 -0.000140234 6 6 0.001337243 0.000620495 0.000213167 7 1 0.000066547 -0.000136148 -0.000141216 8 6 0.011923585 0.004467801 0.004993363 9 1 0.001750954 0.000445220 0.000756378 10 1 0.000322844 0.000426785 0.000009004 11 6 -0.013962012 -0.000348395 -0.005304759 12 1 -0.000767467 0.000035461 -0.000322782 13 1 -0.000680964 0.000026692 -0.000202577 14 6 -0.013952934 0.000281808 -0.005299851 15 1 -0.000680522 -0.000030175 -0.000202386 16 1 -0.000766077 -0.000039071 -0.000322122 ------------------------------------------------------------------- Cartesian Forces: Max 0.013962012 RMS 0.004170415 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000199 at pt 34 Maximum DWI gradient std dev = 0.002443889 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26123 NET REACTION COORDINATE UP TO THIS POINT = 2.35035 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.519389 -1.470876 0.576775 2 1 0 0.013768 -1.063446 1.443864 3 1 0 0.428759 -2.543672 0.495376 4 6 0 1.241665 -0.728619 -0.273828 5 1 0 1.809329 -1.195365 -1.081712 6 6 0 1.238332 0.734014 -0.273820 7 1 0 1.803868 1.203356 -1.081691 8 6 0 0.512653 1.472955 0.576776 9 1 0 0.417120 2.545328 0.495381 10 1 0 0.008953 1.063216 1.443899 11 6 0 -1.662265 0.662277 -0.318931 12 1 0 -2.039224 1.255821 0.502802 13 1 0 -1.342396 1.253603 -1.167060 14 6 0 -1.659158 -0.669336 -0.319319 15 1 0 -1.336456 -1.258669 -1.167758 16 1 0 -2.033343 -1.265116 0.502061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083280 0.000000 3 H 1.079690 1.806354 0.000000 4 C 1.340207 2.137828 2.132348 0.000000 5 H 2.119063 3.101608 2.492210 1.092140 0.000000 6 C 2.470208 2.771436 3.462700 1.462636 2.168232 7 H 3.398810 3.836831 4.291652 2.168234 2.398727 8 C 2.943839 2.726547 4.018328 2.470205 3.398806 9 H 4.018330 3.753073 5.089013 3.462699 4.291649 10 H 2.726549 2.126667 3.753075 2.771433 3.836829 11 C 3.179975 2.982390 3.913258 3.220161 4.010566 12 H 3.739899 3.237185 4.530688 3.912210 4.830151 13 H 3.732289 3.744972 4.507768 3.377046 3.992255 14 C 2.488276 2.462279 2.921688 2.901786 3.590035 15 H 2.555893 2.946487 2.744674 2.779708 3.147599 16 H 2.562101 2.262372 2.774292 3.408154 4.156842 6 7 8 9 10 6 C 0.000000 7 H 1.092139 0.000000 8 C 1.340209 2.119064 0.000000 9 H 2.132351 2.492211 1.079692 0.000000 10 H 2.137828 3.101606 1.083283 1.806361 0.000000 11 C 2.901835 3.590076 2.487922 2.921100 2.461969 12 H 3.408489 4.157250 2.562166 2.774258 2.262254 13 H 2.779929 3.147823 2.555442 2.743749 2.946099 14 C 3.219769 4.010079 3.179491 3.912637 2.982159 15 H 3.376306 3.991317 3.731537 4.506822 3.744600 16 H 3.911824 4.829680 3.739614 4.530375 3.237154 11 12 13 14 15 11 C 0.000000 12 H 1.081498 0.000000 13 H 1.082268 1.809423 0.000000 14 C 1.331617 2.127572 2.125252 0.000000 15 H 2.125251 3.099566 2.512278 1.082265 0.000000 16 H 2.127574 2.520944 3.099567 1.081496 1.809417 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1489580 3.3482754 2.2040435 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.2850046515 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 1\IRC of TS-PM6.chk" B after Tr= 0.000425 0.000001 0.000060 Rot= 1.000000 0.000000 -0.000057 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.869914482466E-01 A.U. after 11 cycles NFock= 10 Conv=0.56D-08 -V/T= 1.0041 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=1.55D-02 Max=1.21D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.73D-03 Max=1.70D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.50D-04 Max=1.92D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.74D-05 Max=2.83D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.03D-06 Max=4.43D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.10D-06 Max=7.53D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.68D-07 Max=1.05D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 24 RMS=2.28D-08 Max=2.07D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.12D-09 Max=3.08D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010671319 -0.003759647 0.004400178 2 1 0.000350803 -0.000404047 0.000051276 3 1 0.001618926 -0.000364807 0.000674031 4 6 0.001349742 -0.000445333 0.000241443 5 1 0.000075815 0.000119518 -0.000111932 6 6 0.001348375 0.000451696 0.000240046 7 1 0.000075691 -0.000119405 -0.000112677 8 6 0.010667528 0.003810650 0.004407002 9 1 0.001618268 0.000372400 0.000674620 10 1 0.000349973 0.000405792 0.000051813 11 6 -0.012621265 -0.000246447 -0.004739936 12 1 -0.000771711 0.000027080 -0.000312955 13 1 -0.000674358 0.000019492 -0.000207157 14 6 -0.012614520 0.000186603 -0.004736309 15 1 -0.000673996 -0.000022851 -0.000207000 16 1 -0.000770592 -0.000030693 -0.000312446 ------------------------------------------------------------------- Cartesian Forces: Max 0.012621265 RMS 0.003742035 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000040 at pt 14 Maximum DWI gradient std dev = 0.002326891 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26123 NET REACTION COORDINATE UP TO THIS POINT = 2.61158 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.534643 -1.476090 0.583029 2 1 0 0.019949 -1.070268 1.445163 3 1 0 0.456398 -2.550204 0.506684 4 6 0 1.243722 -0.729200 -0.273459 5 1 0 1.810764 -1.193383 -1.083625 6 6 0 1.240387 0.734605 -0.273453 7 1 0 1.805301 1.201377 -1.083616 8 6 0 0.527902 1.478242 0.583040 9 1 0 0.444746 2.551988 0.506698 10 1 0 0.015120 1.070070 1.445207 11 6 0 -1.680410 0.661871 -0.325694 12 1 0 -2.052801 1.256279 0.497334 13 1 0 -1.354152 1.253991 -1.170713 14 6 0 -1.677295 -0.669016 -0.326077 15 1 0 -1.348206 -1.259115 -1.171410 16 1 0 -2.046903 -1.265639 0.496601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082994 0.000000 3 H 1.079663 1.805946 0.000000 4 C 1.339481 2.137196 2.131796 0.000000 5 H 2.118051 3.101119 2.490853 1.092415 0.000000 6 C 2.473622 2.775009 3.466009 1.463809 2.167682 7 H 3.400162 3.839606 4.292196 2.167684 2.394766 8 C 2.954339 2.737914 4.029803 2.473619 3.400160 9 H 4.029804 3.765887 5.102205 3.466007 4.292195 10 H 2.737916 2.140343 3.765890 2.775004 3.839602 11 C 3.209847 3.004574 3.946673 3.238574 4.025509 12 H 3.764047 3.256915 4.559109 3.924706 4.840187 13 H 3.754531 3.759407 4.534716 3.389257 4.001739 14 C 2.523988 2.485746 2.963950 2.922111 3.607685 15 H 2.582684 2.958710 2.781996 2.793782 3.160873 16 H 2.591552 2.282502 2.813667 3.421838 4.169404 6 7 8 9 10 6 C 0.000000 7 H 1.092414 0.000000 8 C 1.339482 2.118052 0.000000 9 H 2.131798 2.490855 1.079664 0.000000 10 H 2.137196 3.101118 1.082997 1.805951 0.000000 11 C 2.922170 3.607727 2.523668 2.963395 2.485465 12 H 3.422185 4.169817 2.591648 2.813662 2.282419 13 H 2.794006 3.161091 2.582259 2.781104 2.958339 14 C 3.238177 4.025011 3.209377 3.946067 3.004353 15 H 3.388519 4.000792 3.753798 4.533788 3.759048 16 H 3.924313 4.839703 3.763771 4.558804 3.256889 11 12 13 14 15 11 C 0.000000 12 H 1.081375 0.000000 13 H 1.082178 1.808452 0.000000 14 C 1.330891 2.127387 2.125039 0.000000 15 H 2.125038 3.099737 2.513114 1.082175 0.000000 16 H 2.127388 2.521925 3.099738 1.081373 1.808447 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1264207 3.2934235 2.1775087 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.9472292642 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 1\IRC of TS-PM6.chk" B after Tr= 0.000403 0.000001 0.000059 Rot= 1.000000 0.000000 -0.000058 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.850023123542E-01 A.U. after 11 cycles NFock= 10 Conv=0.45D-08 -V/T= 1.0041 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=1.55D-02 Max=1.23D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.70D-03 Max=1.61D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.41D-04 Max=1.73D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.57D-05 Max=2.66D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-06 Max=4.00D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.07D-06 Max=7.12D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.63D-07 Max=9.88D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.22D-08 Max=1.59D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.83D-09 Max=2.89D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009482280 -0.003159819 0.003852521 2 1 0.000363374 -0.000371020 0.000081163 3 1 0.001462771 -0.000296029 0.000589454 4 6 0.001358015 -0.000322343 0.000266055 5 1 0.000078720 0.000103794 -0.000090648 6 6 0.001357164 0.000328662 0.000265141 7 1 0.000078674 -0.000103609 -0.000091207 8 6 0.009478629 0.003204860 0.003857904 9 1 0.001462327 0.000302861 0.000589933 10 1 0.000362550 0.000372828 0.000081627 11 6 -0.011342635 -0.000175200 -0.004204060 12 1 -0.000754408 0.000020023 -0.000295931 13 1 -0.000648235 0.000013855 -0.000202542 14 6 -0.011337738 0.000121704 -0.004201435 15 1 -0.000647956 -0.000017025 -0.000202425 16 1 -0.000753533 -0.000023543 -0.000295549 ------------------------------------------------------------------- Cartesian Forces: Max 0.011342635 RMS 0.003336483 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000150 at pt 15 Maximum DWI gradient std dev = 0.002319783 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26124 NET REACTION COORDINATE UP TO THIS POINT = 2.87282 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.549780 -1.480962 0.589157 2 1 0 0.027063 -1.077192 1.447075 3 1 0 0.484100 -2.556247 0.517672 4 6 0 1.246047 -0.729663 -0.273014 5 1 0 1.812385 -1.191466 -1.085393 6 6 0 1.242711 0.735078 -0.273009 7 1 0 1.806922 1.199464 -1.085394 8 6 0 0.543032 1.483186 0.589175 9 1 0 0.472437 2.558161 0.517695 10 1 0 0.022219 1.077030 1.447127 11 6 0 -1.698643 0.661537 -0.332394 12 1 0 -2.067516 1.256645 0.491572 13 1 0 -1.366684 1.254308 -1.174633 14 6 0 -1.695521 -0.668768 -0.332774 15 1 0 -1.360733 -1.259494 -1.175328 16 1 0 -2.061602 -1.266073 0.490846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082721 0.000000 3 H 1.079659 1.805623 0.000000 4 C 1.338872 2.136681 2.131234 0.000000 5 H 2.117096 3.100617 2.489334 1.092684 0.000000 6 C 2.476755 2.778635 3.468932 1.464744 2.167040 7 H 3.401354 3.842455 4.292440 2.167042 2.390936 8 C 2.964155 2.749137 4.040496 2.476752 3.401352 9 H 4.040495 3.778611 5.114421 3.468930 4.292441 10 H 2.749137 2.154228 3.778614 2.778629 3.842450 11 C 3.239593 3.027830 3.980090 3.257325 4.040785 12 H 3.788700 3.278268 4.587981 3.938237 4.851153 13 H 3.776968 3.775153 4.561757 3.402267 4.012013 14 C 2.559490 2.510372 3.006091 2.942805 3.625610 15 H 2.610079 2.972577 2.819792 2.808949 3.175121 16 H 2.622052 2.304902 2.854097 3.436824 4.183045 6 7 8 9 10 6 C 0.000000 7 H 1.092684 0.000000 8 C 1.338872 2.117097 0.000000 9 H 2.131236 2.489338 1.079659 0.000000 10 H 2.136680 3.100616 1.082723 1.805627 0.000000 11 C 2.942873 3.625653 2.559200 3.005565 2.510119 12 H 3.437182 4.183462 2.622176 2.854118 2.304851 13 H 2.809176 3.175334 2.609678 2.818931 2.972222 14 C 3.256925 4.040276 3.239138 3.979498 3.027620 15 H 3.401531 4.011059 3.776253 4.560847 3.774807 16 H 3.937837 4.850658 3.788431 4.587684 3.278249 11 12 13 14 15 11 C 0.000000 12 H 1.081268 0.000000 13 H 1.082100 1.807598 0.000000 14 C 1.330309 2.127237 2.124872 0.000000 15 H 2.124872 3.099846 2.513809 1.082099 0.000000 16 H 2.127239 2.522725 3.099847 1.081267 1.807594 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1053287 3.2389007 2.1511825 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.6104048847 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 1\IRC of TS-PM6.chk" B after Tr= 0.000374 0.000001 0.000054 Rot= 1.000000 0.000000 -0.000059 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.832275678271E-01 A.U. after 11 cycles NFock= 10 Conv=0.59D-08 -V/T= 1.0040 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=1.54D-02 Max=1.24D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.66D-03 Max=1.54D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.33D-04 Max=1.61D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.42D-05 Max=2.49D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.80D-06 Max=3.62D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.05D-06 Max=6.81D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.59D-07 Max=9.67D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.17D-08 Max=1.23D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.62D-09 Max=2.49D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008369546 -0.002614408 0.003347720 2 1 0.000365901 -0.000330189 0.000101523 3 1 0.001294729 -0.000233613 0.000506282 4 6 0.001365722 -0.000233299 0.000285696 5 1 0.000077512 0.000088885 -0.000074717 6 6 0.001365228 0.000239603 0.000285150 7 1 0.000077522 -0.000088662 -0.000075126 8 6 0.008366282 0.002653943 0.003351926 9 1 0.001294463 0.000239641 0.000506659 10 1 0.000365124 0.000332000 0.000101925 11 6 -0.010141169 -0.000124839 -0.003703289 12 1 -0.000722385 0.000014261 -0.000274667 13 1 -0.000609626 0.000009550 -0.000191667 14 6 -0.010137702 0.000077237 -0.003701442 15 1 -0.000609427 -0.000012489 -0.000191585 16 1 -0.000721720 -0.000017623 -0.000274387 ------------------------------------------------------------------- Cartesian Forces: Max 0.010141169 RMS 0.002957884 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000219 at pt 67 Maximum DWI gradient std dev = 0.002371141 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26124 NET REACTION COORDINATE UP TO THIS POINT = 3.13405 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.564801 -1.485470 0.595157 2 1 0 0.035103 -1.084052 1.449567 3 1 0 0.511506 -2.561747 0.528240 4 6 0 1.248690 -0.730030 -0.272486 5 1 0 1.814155 -1.189627 -1.087070 6 6 0 1.245353 0.735457 -0.272482 7 1 0 1.808693 1.197631 -1.087080 8 6 0 0.558048 1.487765 0.595183 9 1 0 0.499835 2.563788 0.528271 10 1 0 0.030242 1.083929 1.449627 11 6 0 -1.717000 0.661258 -0.339033 12 1 0 -2.083281 1.256926 0.485564 13 1 0 -1.379873 1.254567 -1.178752 14 6 0 -1.713873 -0.668574 -0.339409 15 1 0 -1.373919 -1.259815 -1.179446 16 1 0 -2.077355 -1.266428 0.484844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082466 0.000000 3 H 1.079671 1.805377 0.000000 4 C 1.338357 2.136256 2.130678 0.000000 5 H 2.116199 3.100113 2.487736 1.092945 0.000000 6 C 2.479609 2.782224 3.471489 1.465490 2.166342 7 H 3.402384 3.845292 4.292420 2.166343 2.387264 8 C 2.973242 2.760015 4.050332 2.479606 3.402383 9 H 4.050331 3.790975 5.125547 3.471488 4.292422 10 H 2.760015 2.167986 3.790979 2.782217 3.845287 11 C 3.269215 3.052058 4.013248 3.276496 4.056401 12 H 3.813802 3.301065 4.617034 3.952805 4.863004 13 H 3.799515 3.792012 4.588615 3.416033 4.022972 14 C 2.594819 2.536134 3.047824 2.963956 3.643827 15 H 2.637948 2.987966 2.857629 2.825124 3.190184 16 H 2.653514 2.329470 2.895157 3.453092 4.197697 6 7 8 9 10 6 C 0.000000 7 H 1.092944 0.000000 8 C 1.338357 2.116200 0.000000 9 H 2.130680 2.487740 1.079672 0.000000 10 H 2.136255 3.100113 1.082467 1.805380 0.000000 11 C 2.964030 3.643869 2.594555 3.047326 2.535904 12 H 3.453458 4.198117 2.653662 2.895203 2.329448 13 H 2.825352 3.190392 2.637568 2.856797 2.987627 14 C 3.276095 4.055885 3.268774 4.012672 3.051861 15 H 3.415301 4.022013 3.798815 4.587721 3.791679 16 H 3.952401 4.862499 3.813541 4.616746 3.301052 11 12 13 14 15 11 C 0.000000 12 H 1.081176 0.000000 13 H 1.082035 1.806858 0.000000 14 C 1.329836 2.127109 2.124741 0.000000 15 H 2.124740 3.099909 2.514389 1.082033 0.000000 16 H 2.127111 2.523361 3.099910 1.081176 1.806855 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0857361 3.1846917 2.1250639 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.2751761127 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 1\IRC of TS-PM6.chk" B after Tr= 0.000336 0.000001 0.000046 Rot= 1.000000 0.000000 -0.000061 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.816549950721E-01 A.U. after 11 cycles NFock= 10 Conv=0.43D-08 -V/T= 1.0039 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=1.54D-02 Max=1.25D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.64D-03 Max=1.58D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.27D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.31D-05 Max=2.39D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.70D-06 Max=3.28D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.03D-06 Max=6.55D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.55D-07 Max=9.45D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.12D-08 Max=1.18D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.42D-09 Max=2.40D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007337598 -0.002123672 0.002888030 2 1 0.000361136 -0.000284903 0.000114691 3 1 0.001123995 -0.000179248 0.000427596 4 6 0.001371984 -0.000168982 0.000298366 5 1 0.000073852 0.000074761 -0.000062653 6 6 0.001371746 0.000175279 0.000298085 7 1 0.000073898 -0.000074521 -0.000062947 8 6 0.007334873 0.002158172 0.002891295 9 1 0.001123870 0.000184463 0.000427892 10 1 0.000360441 0.000286680 0.000115028 11 6 -0.009023904 -0.000088956 -0.003240447 12 1 -0.000680644 0.000009708 -0.000251224 13 1 -0.000563650 0.000006335 -0.000176771 14 6 -0.009021522 0.000046773 -0.003239195 15 1 -0.000563519 -0.000009021 -0.000176719 16 1 -0.000680154 -0.000012870 -0.000251028 ------------------------------------------------------------------- Cartesian Forces: Max 0.009023904 RMS 0.002608161 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000267 at pt 67 Maximum DWI gradient std dev = 0.002439497 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26123 NET REACTION COORDINATE UP TO THIS POINT = 3.39528 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.579702 -1.489585 0.601029 2 1 0 0.044075 -1.090678 1.452615 3 1 0 0.538284 -2.566661 0.538307 4 6 0 1.251705 -0.730320 -0.271871 5 1 0 1.816055 -1.187889 -1.088700 6 6 0 1.248368 0.735761 -0.271868 7 1 0 1.810595 1.195900 -1.088716 8 6 0 0.572943 1.491950 0.601062 9 1 0 0.526607 2.568826 0.538345 10 1 0 0.039198 1.090599 1.452683 11 6 0 -1.735515 0.661021 -0.345609 12 1 0 -2.100035 1.257131 0.479348 13 1 0 -1.393625 1.254777 -1.183012 14 6 0 -1.732384 -0.668424 -0.345984 15 1 0 -1.387668 -1.260091 -1.183705 16 1 0 -2.094098 -1.266711 0.478632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082230 0.000000 3 H 1.079695 1.805195 0.000000 4 C 1.337919 2.135903 2.130142 0.000000 5 H 2.115366 3.099620 2.486133 1.093192 0.000000 6 C 2.482182 2.785685 3.473700 1.466085 2.165621 7 H 3.403258 3.848038 4.292184 2.165622 2.383795 8 C 2.981543 2.770345 4.059244 2.482179 3.403257 9 H 4.059242 3.802722 5.135500 3.473699 4.292186 10 H 2.770344 2.181282 3.802725 2.785679 3.848033 11 C 3.298706 3.077174 4.045912 3.296172 4.072383 12 H 3.839303 3.325156 4.646029 3.968432 4.875721 13 H 3.822087 3.809812 4.615041 3.430534 4.034546 14 C 2.629996 2.563018 3.088884 2.985651 3.662361 15 H 2.666175 3.004792 2.895124 2.842251 3.205945 16 H 2.685863 2.356144 2.936472 3.470644 4.213317 6 7 8 9 10 6 C 0.000000 7 H 1.093192 0.000000 8 C 1.337919 2.115367 0.000000 9 H 2.130144 2.486137 1.079696 0.000000 10 H 2.135902 3.099620 1.082231 1.805197 0.000000 11 C 2.985730 3.662403 2.629754 3.088412 2.562810 12 H 3.471017 4.213739 2.686032 2.936541 2.356148 13 H 2.842480 3.206148 2.665813 2.894319 3.004467 14 C 3.295772 4.071861 3.298279 4.045351 3.076990 15 H 3.429805 4.033584 3.821403 4.614164 3.809492 16 H 3.968025 4.875208 3.839050 4.645751 3.325152 11 12 13 14 15 11 C 0.000000 12 H 1.081099 0.000000 13 H 1.081979 1.806228 0.000000 14 C 1.329449 2.126994 2.124636 0.000000 15 H 2.124635 3.099938 2.514876 1.081978 0.000000 16 H 2.126995 2.523848 3.099939 1.081099 1.806226 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0677036 3.1307785 2.0991527 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.9420636695 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 1\IRC of TS-PM6.chk" B after Tr= 0.000290 0.000001 0.000036 Rot= 1.000000 0.000000 -0.000063 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.802704806499E-01 A.U. after 11 cycles NFock= 10 Conv=0.38D-08 -V/T= 1.0038 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=1.54D-02 Max=1.27D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.61D-03 Max=1.62D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.22D-04 Max=1.69D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.22D-05 Max=2.30D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.62D-06 Max=2.99D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.01D-06 Max=6.33D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.51D-07 Max=9.19D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.07D-08 Max=1.19D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.23D-09 Max=2.36D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006388350 -0.001686911 0.002473681 2 1 0.000350603 -0.000237944 0.000122080 3 1 0.000957909 -0.000133577 0.000355599 4 6 0.001374446 -0.000122476 0.000303003 5 1 0.000069085 0.000061473 -0.000053196 6 6 0.001374394 0.000128763 0.000302901 7 1 0.000069154 -0.000061230 -0.000053400 8 6 0.006386249 0.001716831 0.002476199 9 1 0.000957890 0.000138008 0.000355828 10 1 0.000350015 0.000239658 0.000122357 11 6 -0.007993211 -0.000063268 -0.002816442 12 1 -0.000632858 0.000006230 -0.000227020 13 1 -0.000513981 0.000003973 -0.000159545 14 6 -0.007991633 0.000026038 -0.002815637 15 1 -0.000513904 -0.000006401 -0.000159519 16 1 -0.000632510 -0.000009165 -0.000226889 ------------------------------------------------------------------- Cartesian Forces: Max 0.007993211 RMS 0.002287989 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000292 at pt 67 Maximum DWI gradient std dev = 0.002495154 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26123 NET REACTION COORDINATE UP TO THIS POINT = 3.65652 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.594467 -1.493273 0.606769 2 1 0 0.053983 -1.096902 1.456197 3 1 0 0.564135 -2.570962 0.547817 4 6 0 1.255150 -0.730549 -0.271169 5 1 0 1.818083 -1.186279 -1.090309 6 6 0 1.251813 0.736005 -0.271166 7 1 0 1.812625 1.194297 -1.090331 8 6 0 0.587704 1.495707 0.606808 9 1 0 0.552454 2.573247 0.547861 10 1 0 0.049090 1.096873 1.456271 11 6 0 -1.754216 0.660819 -0.352118 12 1 0 -2.117726 1.257268 0.472956 13 1 0 -1.407863 1.254949 -1.187357 14 6 0 -1.751082 -0.668309 -0.352491 15 1 0 -1.401905 -1.260330 -1.188050 16 1 0 -2.111781 -1.266930 0.472243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082017 0.000000 3 H 1.079726 1.805065 0.000000 4 C 1.337545 2.135605 2.129638 0.000000 5 H 2.114605 3.099149 2.484590 1.093423 0.000000 6 C 2.484463 2.788930 3.475581 1.466558 2.164909 7 H 3.403982 3.850613 4.291786 2.164910 2.380582 8 C 2.988988 2.779918 4.067165 2.484460 3.403981 9 H 4.067164 3.813600 5.144222 3.475580 4.291789 10 H 2.779918 2.193780 3.813603 2.788924 3.850608 11 C 3.328046 3.103090 4.077872 3.316435 4.088767 12 H 3.865149 3.350403 4.674755 3.985151 4.889306 13 H 3.844599 3.828391 4.640819 3.445757 4.046695 14 C 2.665023 2.591004 3.129037 3.007976 3.681251 15 H 2.694650 3.022972 2.931946 2.860293 3.222322 16 H 2.719027 2.384870 2.977707 3.489497 4.229883 6 7 8 9 10 6 C 0.000000 7 H 1.093422 0.000000 8 C 1.337545 2.114606 0.000000 9 H 2.129640 2.484594 1.079726 0.000000 10 H 2.135604 3.099150 1.082018 1.805066 0.000000 11 C 3.008059 3.681292 2.664802 3.128589 2.590816 12 H 3.489875 4.230306 2.719214 2.977797 2.384896 13 H 2.860522 3.222520 2.694305 2.931166 3.022659 14 C 3.316035 4.088241 3.327633 4.077327 3.102919 15 H 3.445032 4.045731 3.843930 4.639959 3.828084 16 H 3.984743 4.888787 3.864905 4.674487 3.350409 11 12 13 14 15 11 C 0.000000 12 H 1.081036 0.000000 13 H 1.081931 1.805699 0.000000 14 C 1.329131 2.126884 2.124552 0.000000 15 H 2.124551 3.099942 2.515286 1.081931 0.000000 16 H 2.126885 2.524206 3.099943 1.081036 1.805697 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0512996 3.0771529 2.0734541 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.6115628458 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 1\IRC of TS-PM6.chk" B after Tr= 0.000238 0.000001 0.000025 Rot= 1.000000 0.000000 -0.000065 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.790587659993E-01 A.U. after 11 cycles NFock= 10 Conv=0.30D-08 -V/T= 1.0038 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=1.54D-02 Max=1.28D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.60D-03 Max=1.66D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.17D-04 Max=1.72D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.14D-05 Max=2.23D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.61D-06 Max=2.97D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.92D-07 Max=6.24D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.48D-07 Max=8.93D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=2.03D-08 Max=1.21D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.07D-09 Max=2.42D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005522404 -0.001303449 0.002103742 2 1 0.000335137 -0.000191664 0.000124502 3 1 0.000802150 -0.000096472 0.000291755 4 6 0.001370032 -0.000088699 0.000299322 5 1 0.000064281 0.000049148 -0.000045311 6 6 0.001370116 0.000094952 0.000299338 7 1 0.000064359 -0.000048911 -0.000045449 8 6 0.005520953 0.001329230 0.002105670 9 1 0.000802209 0.000100171 0.000291933 10 1 0.000334668 0.000193291 0.000124724 11 6 -0.007048765 -0.000044852 -0.002431098 12 1 -0.000581780 0.000003659 -0.000203037 13 1 -0.000463241 0.000002259 -0.000141260 14 6 -0.007047773 0.000012122 -0.002430623 15 1 -0.000463206 -0.000004432 -0.000141254 16 1 -0.000581543 -0.000006355 -0.000202955 ------------------------------------------------------------------- Cartesian Forces: Max 0.007048765 RMS 0.001997298 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000304 at pt 67 Maximum DWI gradient std dev = 0.002520018 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26123 NET REACTION COORDINATE UP TO THIS POINT = 3.91774 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.609073 -1.496498 0.612371 2 1 0 0.064806 -1.102562 1.460273 3 1 0 0.588805 -2.574633 0.556744 4 6 0 1.259081 -0.730727 -0.270384 5 1 0 1.820263 -1.184826 -1.091908 6 6 0 1.255745 0.736201 -0.270381 7 1 0 1.814807 1.192852 -1.091934 8 6 0 0.602307 1.499000 0.612415 9 1 0 0.577122 2.577032 0.556793 10 1 0 0.059900 1.102585 1.460353 11 6 0 -1.773125 0.660643 -0.358550 12 1 0 -2.136310 1.257348 0.466416 13 1 0 -1.422519 1.255090 -1.191735 14 6 0 -1.769989 -0.668221 -0.358922 15 1 0 -1.416560 -1.260539 -1.192429 16 1 0 -2.130359 -1.267096 0.465706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081827 0.000000 3 H 1.079759 1.804974 0.000000 4 C 1.337225 2.135351 2.129178 0.000000 5 H 2.113927 3.098713 2.483164 1.093632 0.000000 6 C 2.486440 2.791872 3.477150 1.466933 2.164239 7 H 3.404564 3.852946 4.291289 2.164240 2.377683 8 C 2.995506 2.788530 4.074036 2.486437 3.404563 9 H 4.074035 3.823370 5.151679 3.477149 4.291292 10 H 2.788530 2.205153 3.823373 2.791867 3.852942 11 C 3.357203 3.129696 4.108952 3.337358 4.105606 12 H 3.891285 3.376661 4.703030 4.002998 4.903779 13 H 3.866963 3.847571 4.665767 3.461695 4.059407 14 C 2.699887 2.620037 3.168084 3.031008 3.700548 15 H 2.723265 3.042405 2.967816 2.879222 3.239268 16 H 2.752930 2.415571 3.018574 3.509675 4.247392 6 7 8 9 10 6 C 0.000000 7 H 1.093632 0.000000 8 C 1.337225 2.113928 0.000000 9 H 2.129179 2.483168 1.079760 0.000000 10 H 2.135351 3.098713 1.081827 1.804975 0.000000 11 C 3.031095 3.700589 2.699683 3.167658 2.619867 12 H 3.510057 4.247817 2.753132 3.018683 2.415616 13 H 2.879451 3.239463 2.722934 2.967060 3.042104 14 C 3.336960 4.105077 3.356803 4.108422 3.129538 15 H 3.460976 4.058443 3.866308 4.664922 3.847277 16 H 4.002589 4.903256 3.891050 4.702772 3.376676 11 12 13 14 15 11 C 0.000000 12 H 1.080985 0.000000 13 H 1.081891 1.805261 0.000000 14 C 1.328867 2.126779 2.124485 0.000000 15 H 2.124484 3.099929 2.515636 1.081890 0.000000 16 H 2.126779 2.524451 3.099930 1.080985 1.805260 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0365958 3.0238255 2.0479797 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.2841986640 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 1\IRC of TS-PM6.chk" B after Tr= 0.000179 0.000000 0.000014 Rot= 1.000000 0.000000 -0.000067 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.780040233623E-01 A.U. after 10 cycles NFock= 9 Conv=0.85D-08 -V/T= 1.0037 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=1.54D-02 Max=1.29D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.58D-03 Max=1.70D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.14D-04 Max=1.74D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.09D-05 Max=2.18D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.64D-06 Max=2.99D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.77D-07 Max=6.22D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.45D-07 Max=8.68D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.98D-08 Max=1.24D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.98D-09 Max=2.14D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004739571 -0.000972888 0.001776475 2 1 0.000315302 -0.000148074 0.000122479 3 1 0.000660850 -0.000067242 0.000236841 4 6 0.001355632 -0.000063993 0.000287850 5 1 0.000060218 0.000037972 -0.000038229 6 6 0.001355815 0.000070172 0.000287932 7 1 0.000060297 -0.000037741 -0.000038317 8 6 0.004738750 0.000994957 0.001777943 9 1 0.000660961 0.000070283 0.000236978 10 1 0.000314955 0.000149594 0.000122654 11 6 -0.006188724 -0.000031652 -0.002083626 12 1 -0.000529539 0.000001821 -0.000179961 13 1 -0.000413279 0.000001022 -0.000122850 14 6 -0.006188149 0.000002989 -0.002083392 15 1 -0.000413274 -0.000002949 -0.000122860 16 1 -0.000529386 -0.000004273 -0.000179915 ------------------------------------------------------------------- Cartesian Forces: Max 0.006188724 RMS 0.001735527 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000305 at pt 45 Maximum DWI gradient std dev = 0.002507858 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26122 NET REACTION COORDINATE UP TO THIS POINT = 4.17897 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.623489 -1.499226 0.617826 2 1 0 0.076485 -1.107508 1.464783 3 1 0 0.612098 -2.577670 0.565090 4 6 0 1.263548 -0.730865 -0.269522 5 1 0 1.822644 -1.183558 -1.093485 6 6 0 1.260213 0.736359 -0.269519 7 1 0 1.817192 1.191594 -1.093515 8 6 0 0.616721 1.501795 0.617874 9 1 0 0.600416 2.580177 0.565144 10 1 0 0.071568 1.107587 1.464869 11 6 0 -1.792252 0.660489 -0.364891 12 1 0 -2.155745 1.257378 0.459755 13 1 0 -1.437529 1.255205 -1.196094 14 6 0 -1.789115 -0.668155 -0.365262 15 1 0 -1.431570 -1.260724 -1.196789 16 1 0 -2.149789 -1.267216 0.459047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081662 0.000000 3 H 1.079793 1.804911 0.000000 4 C 1.336952 2.135132 2.128768 0.000000 5 H 2.113340 3.098321 2.481903 1.093817 0.000000 6 C 2.488100 2.794434 3.478422 1.467228 2.163639 7 H 3.405015 3.854973 4.290754 2.163639 2.375158 8 C 3.001029 2.795992 4.079809 2.488098 3.405015 9 H 4.079808 3.831824 5.157860 3.478421 4.290757 10 H 2.795992 2.215100 3.831826 2.794429 3.854970 11 C 3.386135 3.156850 4.139015 3.359000 4.122965 12 H 3.917651 3.403765 4.730713 4.022005 4.919177 13 H 3.889086 3.867159 4.689741 3.478337 4.072692 14 C 2.734557 2.650011 3.205874 3.054808 3.720317 15 H 2.751904 3.062951 3.002523 2.899006 3.256768 16 H 2.787492 2.448124 3.058849 3.531198 4.265863 6 7 8 9 10 6 C 0.000000 7 H 1.093816 0.000000 8 C 1.336952 2.113341 0.000000 9 H 2.128769 2.481906 1.079793 0.000000 10 H 2.135132 3.098321 1.081662 1.804912 0.000000 11 C 3.054898 3.720357 2.734369 3.205468 2.649857 12 H 3.531582 4.266287 2.787707 3.058975 2.448186 13 H 2.899234 3.256959 2.751587 3.001788 3.062661 14 C 3.358606 4.122435 3.385748 4.138499 3.156704 15 H 3.477624 4.071730 3.888446 4.688912 3.866878 16 H 4.021597 4.918652 3.917426 4.730467 3.403791 11 12 13 14 15 11 C 0.000000 12 H 1.080946 0.000000 13 H 1.081857 1.804904 0.000000 14 C 1.328648 2.126675 2.124431 0.000000 15 H 2.124431 3.099904 2.515936 1.081857 0.000000 16 H 2.126676 2.524601 3.099905 1.080946 1.804903 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0236576 2.9708312 2.0227470 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.9605382667 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 1\IRC of TS-PM6.chk" B after Tr= 0.000117 0.000000 0.000005 Rot= 1.000000 0.000000 -0.000067 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.770903399761E-01 A.U. after 10 cycles NFock= 9 Conv=0.81D-08 -V/T= 1.0037 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=1.54D-02 Max=1.30D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.57D-03 Max=1.72D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.11D-04 Max=1.76D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.04D-05 Max=2.14D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.67D-06 Max=3.01D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.64D-07 Max=6.20D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.42D-07 Max=8.43D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.95D-08 Max=1.26D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.90D-09 Max=2.03D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004038936 -0.000694870 0.001489464 2 1 0.000291685 -0.000108835 0.000116502 3 1 0.000536640 -0.000044861 0.000190951 4 6 0.001328757 -0.000045779 0.000269925 5 1 0.000057356 0.000028141 -0.000031465 6 6 0.001329001 0.000051831 0.000270043 7 1 0.000057430 -0.000027914 -0.000031519 8 6 0.004038681 0.000713639 0.001490574 9 1 0.000536783 0.000047324 0.000191058 10 1 0.000291456 0.000110235 0.000116637 11 6 -0.005410382 -0.000022187 -0.001772845 12 1 -0.000477806 0.000000546 -0.000158289 13 1 -0.000365357 0.000000124 -0.000104985 14 6 -0.005410090 -0.000002817 -0.001772775 15 1 -0.000365374 -0.000001820 -0.000105006 16 1 -0.000477716 -0.000002756 -0.000158271 ------------------------------------------------------------------- Cartesian Forces: Max 0.005410382 RMS 0.001501712 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000299 at pt 45 Maximum DWI gradient std dev = 0.002463738 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26122 NET REACTION COORDINATE UP TO THIS POINT = 4.44019 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.637680 -1.501433 0.623120 2 1 0 0.088914 -1.111618 1.469635 3 1 0 0.633894 -2.580081 0.572890 4 6 0 1.268592 -0.730970 -0.268593 5 1 0 1.825307 -1.182501 -1.095010 6 6 0 1.265259 0.736487 -0.268590 7 1 0 1.819858 1.190547 -1.095043 8 6 0 0.630911 1.504068 0.623171 9 1 0 0.622215 2.582689 0.572948 10 1 0 0.083988 1.111756 1.469727 11 6 0 -1.811601 0.660353 -0.371122 12 1 0 -2.175992 1.257367 0.452999 13 1 0 -1.452826 1.255300 -1.200382 14 6 0 -1.808463 -0.668108 -0.371493 15 1 0 -1.446868 -1.260890 -1.201078 16 1 0 -2.170033 -1.267299 0.452291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081521 0.000000 3 H 1.079824 1.804866 0.000000 4 C 1.336718 2.134941 2.128415 0.000000 5 H 2.112853 3.097982 2.480844 1.093973 0.000000 6 C 2.489434 2.796552 3.479416 1.467460 2.163131 7 H 3.405346 3.856644 4.290239 2.163132 2.373054 8 C 3.005508 2.802155 4.084460 2.489433 3.405346 9 H 4.084459 3.838797 5.162784 3.479415 4.290241 10 H 2.802155 2.223379 3.838799 2.796549 3.856641 11 C 3.414793 3.184372 4.167975 3.381402 4.140920 12 H 3.944194 3.431536 4.757714 4.042195 4.935553 13 H 3.910875 3.886934 4.712647 3.495656 4.086579 14 C 2.768989 2.680764 3.242315 3.079417 3.740636 15 H 2.780449 3.084415 3.035918 2.919600 3.274831 16 H 2.822632 2.482351 3.098378 3.554078 4.285332 6 7 8 9 10 6 C 0.000000 7 H 1.093972 0.000000 8 C 1.336718 2.112853 0.000000 9 H 2.128416 2.480847 1.079824 0.000000 10 H 2.134941 3.097982 1.081522 1.804866 0.000000 11 C 3.079509 3.740676 2.768816 3.241929 2.680624 12 H 3.554464 4.285757 2.822858 3.098520 2.482428 13 H 2.919827 3.275019 2.780143 3.035203 3.084134 14 C 3.381012 4.140391 3.414419 4.167475 3.184240 15 H 3.494950 4.085619 3.910249 4.711833 3.886665 16 H 4.041789 4.935026 3.943978 4.757480 3.431573 11 12 13 14 15 11 C 0.000000 12 H 1.080917 0.000000 13 H 1.081829 1.804617 0.000000 14 C 1.328465 2.126575 2.124390 0.000000 15 H 2.124390 3.099873 2.516197 1.081828 0.000000 16 H 2.126576 2.524673 3.099874 1.080918 1.804616 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0125297 2.9182317 1.9977761 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.6411606739 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 1\IRC of TS-PM6.chk" B after Tr= 0.000054 0.000000 -0.000002 Rot= 1.000000 0.000000 -0.000066 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.763021469738E-01 A.U. after 10 cycles NFock= 9 Conv=0.61D-08 -V/T= 1.0036 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=1.54D-02 Max=1.31D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.56D-03 Max=1.72D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.08D-04 Max=1.77D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.01D-05 Max=2.11D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.71D-06 Max=3.03D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.53D-07 Max=6.18D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.39D-07 Max=8.79D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.92D-08 Max=1.29D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.79D-09 Max=1.94D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003418689 -0.000468579 0.001239696 2 1 0.000265068 -0.000075215 0.000107212 3 1 0.000430663 -0.000028175 0.000153511 4 6 0.001288023 -0.000032256 0.000247606 5 1 0.000055837 0.000019820 -0.000024816 6 6 0.001288310 0.000038117 0.000247739 7 1 0.000055901 -0.000019595 -0.000024847 8 6 0.003418899 0.000484443 0.001240529 9 1 0.000430823 0.000030148 0.000153594 10 1 0.000264942 0.000076480 0.000107316 11 6 -0.004710454 -0.000015375 -0.001497264 12 1 -0.000427906 -0.000000321 -0.000138373 13 1 -0.000320275 -0.000000541 -0.000088097 14 6 -0.004710354 -0.000006356 -0.001497306 15 1 -0.000320305 -0.000000939 -0.000088125 16 1 -0.000427860 -0.000001657 -0.000138374 ------------------------------------------------------------------- Cartesian Forces: Max 0.004710454 RMS 0.001294527 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000287 at pt 45 Maximum DWI gradient std dev = 0.002400932 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26122 NET REACTION COORDINATE UP TO THIS POINT = 4.70141 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.651609 -1.503112 0.628234 2 1 0 0.101935 -1.114818 1.474711 3 1 0 0.654152 -2.581892 0.580194 4 6 0 1.274240 -0.731047 -0.267607 5 1 0 1.828355 -1.181669 -1.096431 6 6 0 1.270908 0.736590 -0.267603 7 1 0 1.822909 1.189728 -1.096465 8 6 0 0.644842 1.505812 0.628289 9 1 0 0.642478 2.584593 0.580256 10 1 0 0.097004 1.115019 1.474807 11 6 0 -1.831163 0.660231 -0.377222 12 1 0 -2.197017 1.257324 0.446168 13 1 0 -1.468336 1.255377 -1.204543 14 6 0 -1.828025 -0.668076 -0.377593 15 1 0 -1.462379 -1.261039 -1.205241 16 1 0 -2.191057 -1.267353 0.445460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081406 0.000000 3 H 1.079852 1.804830 0.000000 4 C 1.336520 2.134773 2.128122 0.000000 5 H 2.112469 3.097703 2.480010 1.094098 0.000000 6 C 2.490446 2.798190 3.480154 1.467641 2.162734 7 H 3.405571 3.857931 4.289789 2.162734 2.371402 8 C 3.008932 2.806935 4.087998 2.490444 3.405571 9 H 4.087997 3.844201 5.166498 3.480153 4.289791 10 H 2.806934 2.229842 3.844203 2.798187 3.857928 11 C 3.443131 3.212058 4.195807 3.404585 4.159558 12 H 3.970872 3.459789 4.784005 4.063585 4.952970 13 H 3.932239 3.906658 4.734435 3.513610 4.101103 14 C 2.803134 2.712076 3.277385 3.104854 3.761598 15 H 2.808768 3.106541 3.067920 2.940941 3.293489 16 H 2.858276 2.518022 3.137097 3.578320 4.305861 6 7 8 9 10 6 C 0.000000 7 H 1.094098 0.000000 8 C 1.336520 2.112469 0.000000 9 H 2.128123 2.480012 1.079852 0.000000 10 H 2.134772 3.097704 1.081406 1.804830 0.000000 11 C 3.104947 3.761638 2.802974 3.277016 2.711950 12 H 3.578707 4.306285 2.858510 3.137253 2.518111 13 H 2.941165 3.293673 2.808471 3.067223 3.106268 14 C 3.404200 4.159030 3.442770 4.195321 3.211939 15 H 3.512911 4.100147 3.931626 4.733636 3.906403 16 H 4.063182 4.952444 3.970667 4.783783 3.459837 11 12 13 14 15 11 C 0.000000 12 H 1.080898 0.000000 13 H 1.081805 1.804391 0.000000 14 C 1.328311 2.126477 2.124358 0.000000 15 H 2.124358 3.099838 2.516424 1.081805 0.000000 16 H 2.126478 2.524684 3.099839 1.080898 1.804390 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0032193 2.8661118 1.9730836 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.3265901533 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 1\IRC of TS-PM6.chk" B after Tr= -0.000009 0.000000 -0.000007 Rot= 1.000000 0.000000 -0.000063 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.756245938768E-01 A.U. after 10 cycles NFock= 9 Conv=0.54D-08 -V/T= 1.0036 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=1.54D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.55D-03 Max=1.70D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.06D-04 Max=1.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.98D-05 Max=2.08D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.74D-06 Max=3.04D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.43D-07 Max=6.16D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.37D-07 Max=9.14D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.90D-08 Max=1.34D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.67D-09 Max=1.86D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002875799 -0.000292157 0.001023653 2 1 0.000236457 -0.000047977 0.000095466 3 1 0.000342706 -0.000016095 0.000123419 4 6 0.001233520 -0.000022174 0.000223380 5 1 0.000055503 0.000013103 -0.000018319 6 6 0.001233825 0.000027782 0.000223509 7 1 0.000055557 -0.000012875 -0.000018333 8 6 0.002876367 0.000305488 0.001024279 9 1 0.000342872 0.000017664 0.000123483 10 1 0.000236412 0.000049102 0.000095544 11 6 -0.004085164 -0.000010413 -0.001255085 12 1 -0.000380851 -0.000000910 -0.000120455 13 1 -0.000278474 -0.000001061 -0.000072421 14 6 -0.004085184 -0.000008404 -0.001255198 15 1 -0.000278511 -0.000000222 -0.000072454 16 1 -0.000380835 -0.000000849 -0.000120467 ------------------------------------------------------------------- Cartesian Forces: Max 0.004085184 RMS 0.001112293 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000271 at pt 45 Maximum DWI gradient std dev = 0.002335105 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26122 NET REACTION COORDINATE UP TO THIS POINT = 4.96262 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.665246 -1.504282 0.633145 2 1 0 0.115351 -1.117097 1.479868 3 1 0 0.672912 -2.583146 0.587055 4 6 0 1.280504 -0.731103 -0.266568 5 1 0 1.831910 -1.181062 -1.097680 6 6 0 1.277174 0.736674 -0.266564 7 1 0 1.826468 1.189136 -1.097715 8 6 0 0.658482 1.507046 0.633203 9 1 0 0.661246 2.585934 0.587120 10 1 0 0.110419 1.117361 1.479967 11 6 0 -1.850924 0.660120 -0.383165 12 1 0 -2.218801 1.257256 0.439277 13 1 0 -1.483971 1.255441 -1.208514 14 6 0 -1.847787 -0.668057 -0.383538 15 1 0 -1.478017 -1.261175 -1.209215 16 1 0 -2.212841 -1.267386 0.438568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081312 0.000000 3 H 1.079875 1.804797 0.000000 4 C 1.336351 2.134622 2.127888 0.000000 5 H 2.112187 3.097486 2.479405 1.094193 0.000000 6 C 2.491148 2.799343 3.480661 1.467781 2.162451 7 H 3.405703 3.858829 4.289435 2.162452 2.370204 8 C 3.011336 2.810330 4.090478 2.491147 3.405703 9 H 4.090477 3.848043 5.169094 3.480661 4.289436 10 H 2.810330 2.234463 3.848045 2.799340 3.858827 11 C 3.471115 3.239696 4.222542 3.428548 4.178965 12 H 3.997675 3.488358 4.809629 4.086187 4.971508 13 H 3.953089 3.926087 4.755099 3.532130 4.116297 14 C 2.836944 2.743689 3.311125 3.131113 3.783298 15 H 2.836717 3.129016 3.098498 2.962937 3.312774 16 H 2.894367 2.554871 3.175035 3.603925 4.327530 6 7 8 9 10 6 C 0.000000 7 H 1.094193 0.000000 8 C 1.336351 2.112187 0.000000 9 H 2.127888 2.479407 1.079875 0.000000 10 H 2.134622 3.097486 1.081313 1.804797 0.000000 11 C 3.131207 3.783339 2.836796 3.310772 2.743575 12 H 3.604311 4.327954 2.894609 3.175203 2.554971 13 H 2.963160 3.312956 2.836430 3.097818 3.128751 14 C 3.428168 4.178440 3.470767 4.222071 3.239590 15 H 3.531440 4.115346 3.952490 4.754315 3.925846 16 H 4.085789 4.970983 3.997480 4.809419 3.488419 11 12 13 14 15 11 C 0.000000 12 H 1.080887 0.000000 13 H 1.081786 1.804216 0.000000 14 C 1.328181 2.126383 2.124333 0.000000 15 H 2.124333 3.099803 2.516622 1.081786 0.000000 16 H 2.126384 2.524648 3.099804 1.080887 1.804215 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9956815 2.8145726 1.9486764 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.0172122456 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 1\IRC of TS-PM6.chk" B after Tr= -0.000070 0.000000 -0.000009 Rot= 1.000000 0.000000 -0.000058 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.750438479395E-01 A.U. after 10 cycles NFock= 9 Conv=0.48D-08 -V/T= 1.0036 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=1.54D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.54D-03 Max=1.66D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.04D-04 Max=1.79D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.96D-05 Max=2.07D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.77D-06 Max=3.05D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.34D-07 Max=6.15D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.35D-07 Max=9.39D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.93D-08 Max=1.36D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.56D-09 Max=1.79D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002405867 -0.000162188 0.000837569 2 1 0.000207004 -0.000027329 0.000082270 3 1 0.000271438 -0.000007693 0.000099273 4 6 0.001166793 -0.000014658 0.000199681 5 1 0.000055993 0.000007980 -0.000012158 6 6 0.001167099 0.000019955 0.000199800 7 1 0.000056036 -0.000007747 -0.000012164 8 6 0.002406670 0.000173335 0.000838039 9 1 0.000271600 0.000008935 0.000099322 10 1 0.000207021 0.000028311 0.000082331 11 6 -0.003530213 -0.000006706 -0.001044169 12 1 -0.000337357 -0.000001339 -0.000104682 13 1 -0.000240127 -0.000001507 -0.000058028 14 6 -0.003530295 -0.000009535 -0.001044320 15 1 -0.000240168 0.000000402 -0.000058063 16 1 -0.000337361 -0.000000218 -0.000104701 ------------------------------------------------------------------- Cartesian Forces: Max 0.003530295 RMS 0.000953035 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000251 at pt 45 Maximum DWI gradient std dev = 0.002279849 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26122 NET REACTION COORDINATE UP TO THIS POINT = 5.22384 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.678562 -1.504992 0.637822 2 1 0 0.128940 -1.118513 1.484951 3 1 0 0.690280 -2.583912 0.593508 4 6 0 1.287383 -0.731141 -0.265475 5 1 0 1.836105 -1.180665 -1.098683 6 6 0 1.284055 0.736743 -0.265470 7 1 0 1.830665 1.188757 -1.098719 8 6 0 0.671804 1.507817 0.637883 9 1 0 0.678623 2.586780 0.593577 10 1 0 0.124011 1.118842 1.485055 11 6 0 -1.870868 0.660019 -0.388927 12 1 0 -2.241346 1.257169 0.432330 13 1 0 -1.499626 1.255492 -1.212228 14 6 0 -1.867732 -0.668047 -0.389300 15 1 0 -1.493674 -1.261297 -1.212931 16 1 0 -2.235386 -1.267403 0.431620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081240 0.000000 3 H 1.079893 1.804763 0.000000 4 C 1.336208 2.134488 2.127708 0.000000 5 H 2.111999 3.097328 2.479017 1.094259 0.000000 6 C 2.491572 2.800043 3.480971 1.467888 2.162281 7 H 3.405759 3.859367 4.289188 2.162281 2.369428 8 C 3.012816 2.812443 4.092011 2.491571 3.405759 9 H 4.092011 3.850440 5.170705 3.480971 4.289190 10 H 2.812443 2.237360 3.850442 2.800041 3.859365 11 C 3.498725 3.267082 4.248264 3.453276 4.199228 12 H 4.024627 3.517120 4.834699 4.110017 4.991256 13 H 3.973344 3.944984 4.774661 3.551123 4.132173 14 C 2.870378 2.775326 3.343632 3.158174 3.805838 15 H 2.864138 3.151481 3.127649 2.985468 3.332714 16 H 2.930881 2.592626 3.212308 3.630898 4.350446 6 7 8 9 10 6 C 0.000000 7 H 1.094259 0.000000 8 C 1.336208 2.111999 0.000000 9 H 2.127709 2.479018 1.079893 0.000000 10 H 2.134488 3.097328 1.081240 1.804763 0.000000 11 C 3.158270 3.805878 2.870240 3.343295 2.775224 12 H 3.631284 4.350869 2.931129 3.212489 2.592735 13 H 2.985688 3.332893 2.863859 3.126984 3.151223 14 C 3.452902 4.198706 3.498390 4.247807 3.266989 15 H 3.550441 4.131228 3.972758 4.773892 3.944755 16 H 4.109623 4.990734 4.024443 4.834501 3.517192 11 12 13 14 15 11 C 0.000000 12 H 1.080882 0.000000 13 H 1.081772 1.804085 0.000000 14 C 1.328070 2.126293 2.124315 0.000000 15 H 2.124315 3.099769 2.516796 1.081772 0.000000 16 H 2.126294 2.524579 3.099770 1.080883 1.804084 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9898113 2.7637219 1.9245469 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.7132045146 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 1\IRC of TS-PM6.chk" B after Tr= -0.000125 0.000000 -0.000010 Rot= 1.000000 0.000000 -0.000050 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.745472930107E-01 A.U. after 10 cycles NFock= 9 Conv=0.41D-08 -V/T= 1.0036 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=1.54D-02 Max=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.60D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.03D-04 Max=1.80D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.95D-05 Max=2.05D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.80D-06 Max=3.06D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.27D-07 Max=6.14D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.33D-07 Max=9.56D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.94D-08 Max=1.35D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.49D-09 Max=1.71D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002003144 -0.000073443 0.000677744 2 1 0.000177868 -0.000012911 0.000068646 3 1 0.000214766 -0.000002214 0.000079657 4 6 0.001090574 -0.000009072 0.000178400 5 1 0.000056857 0.000004336 -0.000006565 6 6 0.001090864 0.000014016 0.000178501 7 1 0.000056890 -0.000004096 -0.000006567 8 6 0.002004070 0.000082723 0.000678099 9 1 0.000214918 0.000003196 0.000079694 10 1 0.000177926 0.000013754 0.000068693 11 6 -0.003040759 -0.000003809 -0.000862048 12 1 -0.000297860 -0.000001710 -0.000091134 13 1 -0.000205234 -0.000001944 -0.000044854 14 6 -0.003040874 -0.000010166 -0.000862219 15 1 -0.000205275 0.000001001 -0.000044889 16 1 -0.000297875 0.000000337 -0.000091157 ------------------------------------------------------------------- Cartesian Forces: Max 0.003040874 RMS 0.000814586 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000229 at pt 45 Maximum DWI gradient std dev = 0.002247763 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26122 NET REACTION COORDINATE UP TO THIS POINT = 5.48506 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.691539 -1.505315 0.642227 2 1 0 0.142472 -1.119193 1.489809 3 1 0 0.706402 -2.584276 0.599558 4 6 0 1.294867 -0.731166 -0.264314 5 1 0 1.841068 -1.180448 -1.099361 6 6 0 1.291541 0.736801 -0.264309 7 1 0 1.835631 1.188560 -1.099397 8 6 0 0.684788 1.508200 0.642291 9 1 0 0.694756 2.587218 0.599629 10 1 0 0.137548 1.119587 1.489916 11 6 0 -1.890974 0.659926 -0.394481 12 1 0 -2.264686 1.257069 0.425317 13 1 0 -1.515170 1.255531 -1.215600 14 6 0 -1.887840 -0.668046 -0.394855 15 1 0 -1.509221 -1.261408 -1.216305 16 1 0 -2.258727 -1.267411 0.424605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081184 0.000000 3 H 1.079907 1.804725 0.000000 4 C 1.336087 2.134368 2.127577 0.000000 5 H 2.111891 3.097222 2.478815 1.094300 0.000000 6 C 2.491765 2.800358 3.481122 1.467971 2.162206 7 H 3.405755 3.859599 4.289044 2.162207 2.369014 8 C 3.013523 2.813466 4.092757 2.491764 3.405754 9 H 4.092756 3.851613 5.171508 3.481121 4.289045 10 H 2.813466 2.238785 3.851614 2.800356 3.859598 11 C 3.525962 3.294043 4.273093 3.478745 4.220423 12 H 4.051800 3.546008 4.859389 4.135104 5.012320 13 H 3.992914 3.963121 4.793152 3.570465 4.148716 14 C 2.903404 2.806717 3.375038 3.186008 3.829313 15 H 2.890844 3.173542 3.155365 3.008381 3.353307 16 H 2.967833 2.631043 3.249113 3.659262 4.374741 6 7 8 9 10 6 C 0.000000 7 H 1.094300 0.000000 8 C 1.336087 2.111892 0.000000 9 H 2.127577 2.478817 1.079907 0.000000 10 H 2.134368 3.097222 1.081185 1.804725 0.000000 11 C 3.186104 3.829353 2.903277 3.374717 2.806625 12 H 3.659647 4.375162 2.968087 3.249304 2.631160 13 H 3.008598 3.353484 2.890573 3.154714 3.173291 14 C 3.478376 4.219905 3.525639 4.272651 3.293963 15 H 3.569791 4.147776 3.992341 4.792396 3.962906 16 H 4.134716 5.011800 4.051627 4.859204 3.546094 11 12 13 14 15 11 C 0.000000 12 H 1.080884 0.000000 13 H 1.081763 1.803991 0.000000 14 C 1.327976 2.126209 2.124301 0.000000 15 H 2.124301 3.099739 2.516947 1.081763 0.000000 16 H 2.126210 2.524488 3.099740 1.080884 1.803991 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9854486 2.7136653 1.9006721 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.4145171732 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 1\IRC of TS-PM6.chk" B after Tr= -0.000174 0.000000 -0.000010 Rot= 1.000000 0.000000 -0.000040 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) = 0.741236144985E-01 A.U. after 10 cycles NFock= 9 Conv=0.40D-08 -V/T= 1.0035 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=1.54D-02 Max=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.53D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.02D-04 Max=1.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.93D-05 Max=2.04D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.82D-06 Max=3.07D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.21D-07 Max=6.12D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.31D-07 Max=9.66D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.93D-08 Max=1.34D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.46D-09 Max=1.65D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001660862 -0.000018987 0.000540866 2 1 0.000150049 -0.000003880 0.000055454 3 1 0.000170254 0.000000973 0.000063392 4 6 0.001008278 -0.000004912 0.000160496 5 1 0.000057679 0.000001959 -0.000001718 6 6 0.001008544 0.000009477 0.000160575 7 1 0.000057702 -0.000001714 -0.000001720 8 6 0.001661811 0.000026683 0.000541136 9 1 0.000170392 -0.000000194 0.000063420 10 1 0.000150128 0.000004591 0.000055491 11 6 -0.002611570 -0.000001373 -0.000706007 12 1 -0.000262509 -0.000002119 -0.000079847 13 1 -0.000173679 -0.000002447 -0.000032726 14 6 -0.002611688 -0.000010617 -0.000706180 15 1 -0.000173719 0.000001648 -0.000032759 16 1 -0.000262532 0.000000911 -0.000079872 ------------------------------------------------------------------- Cartesian Forces: Max 0.002611688 RMS 0.000694735 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000205 at pt 45 Maximum DWI gradient std dev = 0.002260371 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26122 NET REACTION COORDINATE UP TO THIS POINT = 5.74628 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.704161 -1.505347 0.646317 2 1 0 0.155723 -1.119314 1.494295 3 1 0 0.721444 -2.584342 0.605170 4 6 0 1.302941 -0.731179 -0.263068 5 1 0 1.846926 -1.180367 -1.099640 6 6 0 1.299617 0.736851 -0.263062 7 1 0 1.841490 1.188504 -1.099677 8 6 0 0.697417 1.508292 0.646382 9 1 0 0.709809 2.587354 0.605244 10 1 0 0.150808 1.119771 1.494405 11 6 0 -1.911227 0.659839 -0.399799 12 1 0 -2.288896 1.256961 0.418208 13 1 0 -1.530438 1.255561 -1.218527 14 6 0 -1.908093 -0.668052 -0.400174 15 1 0 -1.524492 -1.261508 -1.219236 16 1 0 -2.282939 -1.267414 0.417493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081144 0.000000 3 H 1.079917 1.804685 0.000000 4 C 1.335985 2.134263 2.127484 0.000000 5 H 2.111845 3.097158 2.478756 1.094322 0.000000 6 C 2.491785 2.800383 3.481154 1.468034 2.162206 7 H 3.405708 3.859602 4.288983 2.162206 2.368877 8 C 3.013647 2.813663 4.092912 2.491784 3.405708 9 H 4.092911 3.851858 5.171709 3.481154 4.288983 10 H 2.813663 2.239091 3.851859 2.800382 3.859601 11 C 3.552835 3.320431 4.297165 3.504925 4.242622 12 H 4.079310 3.575026 4.883923 4.161506 5.034824 13 H 4.011694 3.980274 4.810582 3.589997 4.165869 14 C 2.935997 2.837603 3.405488 3.214580 3.853814 15 H 2.916615 3.194776 3.181600 3.031482 3.374515 16 H 3.005285 2.669927 3.285702 3.689071 4.400574 6 7 8 9 10 6 C 0.000000 7 H 1.094322 0.000000 8 C 1.335985 2.111846 0.000000 9 H 2.127484 2.478757 1.079917 0.000000 10 H 2.134263 3.097159 1.081144 1.804685 0.000000 11 C 3.214677 3.853855 2.935879 3.405180 2.837522 12 H 3.689454 4.400994 3.005544 3.285903 2.670052 13 H 3.031697 3.374689 2.916350 3.180962 3.194531 14 C 3.504563 4.242108 3.552525 4.296737 3.320364 15 H 3.589332 4.164936 4.011135 4.809840 3.980071 16 H 4.161123 5.034308 4.079149 4.883751 3.575125 11 12 13 14 15 11 C 0.000000 12 H 1.080890 0.000000 13 H 1.081758 1.803929 0.000000 14 C 1.327895 2.126132 2.124291 0.000000 15 H 2.124291 3.099713 2.517076 1.081758 0.000000 16 H 2.126133 2.524382 3.099713 1.080890 1.803929 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9823970 2.6645004 1.8770182 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.1209319137 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 1\IRC of TS-PM6.chk" B after Tr= -0.000217 0.000000 -0.000011 Rot= 1.000000 0.000000 -0.000027 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) = 0.737627787744E-01 A.U. after 10 cycles NFock= 9 Conv=0.35D-08 -V/T= 1.0035 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=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.44D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.01D-04 Max=1.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.92D-05 Max=2.03D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.83D-06 Max=3.08D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.15D-07 Max=6.11D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.29D-07 Max=9.71D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.92D-08 Max=1.32D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.42D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001371713 0.000009266 0.000424161 2 1 0.000124292 0.000000937 0.000043296 3 1 0.000135470 0.000002449 0.000049670 4 6 0.000923474 -0.000001814 0.000145965 5 1 0.000058155 0.000000580 0.000002294 6 6 0.000923709 0.000005988 0.000146020 7 1 0.000058171 -0.000000331 0.000002291 8 6 0.001372613 -0.000002906 0.000424370 9 1 0.000135593 -0.000001828 0.000049692 10 1 0.000124378 -0.000000347 0.000043327 11 6 -0.002237127 0.000000891 -0.000573194 12 1 -0.000231245 -0.000002679 -0.000070860 13 1 -0.000145324 -0.000003104 -0.000021377 14 6 -0.002237237 -0.000011154 -0.000573361 15 1 -0.000145363 0.000002435 -0.000021408 16 1 -0.000231273 0.000001617 -0.000070885 ------------------------------------------------------------------- Cartesian Forces: Max 0.002237237 RMS 0.000591347 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000182 at pt 45 Maximum DWI gradient std dev = 0.002389926 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26122 NET REACTION COORDINATE UP TO THIS POINT = 6.00750 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.716410 -1.505192 0.650041 2 1 0 0.168482 -1.119075 1.498272 3 1 0 0.735559 -2.584215 0.610284 4 6 0 1.311590 -0.731184 -0.261712 5 1 0 1.853795 -1.180374 -1.099449 6 6 0 1.308269 0.736895 -0.261705 7 1 0 1.848361 1.188541 -1.099487 8 6 0 0.709674 1.508194 0.650109 9 1 0 0.723937 2.587292 0.610360 10 1 0 0.163575 1.119592 1.498385 11 6 0 -1.931606 0.659757 -0.404852 12 1 0 -2.314099 1.256847 0.410948 13 1 0 -1.545224 1.255582 -1.220882 14 6 0 -1.928474 -0.668064 -0.405229 15 1 0 -1.539281 -1.261596 -1.221594 16 1 0 -2.308144 -1.267417 0.410231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081114 0.000000 3 H 1.079924 1.804643 0.000000 4 C 1.335897 2.134174 2.127419 0.000000 5 H 2.111840 3.097127 2.478791 1.094332 0.000000 6 C 2.491693 2.800225 3.481111 1.468083 2.162253 7 H 3.405637 3.859461 4.288978 2.162253 2.368922 8 C 3.013394 2.813327 4.092684 2.491693 3.405637 9 H 4.092684 3.851502 5.171520 3.481111 4.288979 10 H 2.813327 2.238672 3.851503 2.800224 3.859460 11 C 3.579356 3.346116 4.320605 3.531788 4.265889 12 H 4.107312 3.604232 4.908555 4.189315 5.058922 13 H 4.029542 3.996195 4.826922 3.609520 4.183534 14 C 2.968128 2.867743 3.435109 3.243855 3.879428 15 H 2.941173 3.214722 3.206243 3.054534 3.396245 16 H 3.043349 2.709154 3.322365 3.720421 4.428143 6 7 8 9 10 6 C 0.000000 7 H 1.094332 0.000000 8 C 1.335897 2.111840 0.000000 9 H 2.127419 2.478792 1.079924 0.000000 10 H 2.134174 3.097127 1.081114 1.804643 0.000000 11 C 3.243952 3.879469 2.968020 3.434815 2.867672 12 H 3.720801 4.428561 3.043612 3.322576 2.709286 13 H 3.054746 3.396417 2.940915 3.205618 3.214483 14 C 3.531432 4.265379 3.579058 4.320191 3.346062 15 H 3.608862 4.182607 4.028995 4.826194 3.996006 16 H 4.188939 5.058410 4.107162 4.908396 3.604343 11 12 13 14 15 11 C 0.000000 12 H 1.080901 0.000000 13 H 1.081759 1.803896 0.000000 14 C 1.327825 2.126061 2.124284 0.000000 15 H 2.124284 3.099692 2.517184 1.081759 0.000000 16 H 2.126062 2.524271 3.099693 1.080901 1.803895 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9804568 2.6163162 1.8535511 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.8321963215 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 1\IRC of TS-PM6.chk" B after Tr= -0.000254 -0.000001 -0.000015 Rot= 1.000000 0.000000 -0.000012 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) = 0.734559366506E-01 A.U. after 10 cycles NFock= 9 Conv=0.31D-08 -V/T= 1.0035 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=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.37D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.00D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.91D-05 Max=2.02D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.84D-06 Max=3.08D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.11D-07 Max=6.10D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.28D-07 Max=9.72D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.91D-08 Max=1.29D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.39D-09 Max=1.53D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001128430 0.000019654 0.000325362 2 1 0.000101057 0.000002834 0.000032479 3 1 0.000108241 0.000002766 0.000038042 4 6 0.000839404 0.000000477 0.000134080 5 1 0.000058122 -0.000000093 0.000005492 6 6 0.000839607 0.000003311 0.000134114 7 1 0.000058131 0.000000343 0.000005487 8 6 0.001129236 -0.000014418 0.000325527 9 1 0.000108345 -0.000002269 0.000038057 10 1 0.000101142 -0.000002353 0.000032506 11 6 -0.001911928 0.000003277 -0.000460762 12 1 -0.000203804 -0.000003532 -0.000064272 13 1 -0.000120047 -0.000004046 -0.000010433 14 6 -0.001912016 -0.000012041 -0.000460918 15 1 -0.000120086 0.000003490 -0.000010462 16 1 -0.000203835 0.000002600 -0.000064296 ------------------------------------------------------------------- Cartesian Forces: Max 0.001912016 RMS 0.000502470 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000160 at pt 45 Maximum DWI gradient std dev = 0.002817683 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26122 NET REACTION COORDINATE UP TO THIS POINT = 6.26872 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.728264 -1.504944 0.653348 2 1 0 0.180543 -1.118657 1.501610 3 1 0 0.748875 -2.583990 0.614828 4 6 0 1.320804 -0.731182 -0.260222 5 1 0 1.861789 -1.180427 -1.098722 6 6 0 1.317485 0.736935 -0.260216 7 1 0 1.856356 1.188628 -1.098761 8 6 0 0.721537 1.508000 0.653417 9 1 0 0.737265 2.587129 0.614906 10 1 0 0.175648 1.119233 1.501726 11 6 0 -1.952088 0.659680 -0.409606 12 1 0 -2.340472 1.256731 0.403455 13 1 0 -1.559261 1.255593 -1.222498 14 6 0 -1.948958 -0.668081 -0.409985 15 1 0 -1.553321 -1.261671 -1.223214 16 1 0 -2.334520 -1.267422 0.402735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081093 0.000000 3 H 1.079931 1.804601 0.000000 4 C 1.335823 2.134100 2.127372 0.000000 5 H 2.111857 3.097116 2.478875 1.094334 0.000000 6 C 2.491546 2.799980 3.481029 1.468121 2.162322 7 H 3.405556 3.859254 4.289004 2.162322 2.369062 8 C 3.012951 2.812727 4.092263 2.491545 3.405555 9 H 4.092263 3.850848 5.171132 3.481029 4.289004 10 H 2.812727 2.237895 3.850849 2.799979 3.859254 11 C 3.605517 3.370956 4.343508 3.559304 4.290284 12 H 4.135992 3.633721 4.933547 4.218674 5.084809 13 H 4.046249 4.010579 4.842072 3.628778 4.201559 14 C 2.999755 2.896893 3.463993 3.273798 3.906232 15 H 2.964168 3.232863 3.229091 3.077234 3.418344 16 H 3.082185 2.748672 3.359413 3.753460 4.457684 6 7 8 9 10 6 C 0.000000 7 H 1.094334 0.000000 8 C 1.335823 2.111858 0.000000 9 H 2.127373 2.478876 1.079931 0.000000 10 H 2.134101 3.097117 1.081093 1.804600 0.000000 11 C 3.273896 3.906273 2.999656 3.463712 2.896833 12 H 3.753838 4.458100 3.082453 3.359633 2.748811 13 H 3.077444 3.418513 2.963917 3.228478 3.232630 14 C 3.558953 4.289778 3.605231 4.343108 3.370917 15 H 3.628128 4.200637 4.045714 4.841356 4.010403 16 H 4.218304 5.084300 4.135854 4.933400 3.633847 11 12 13 14 15 11 C 0.000000 12 H 1.080916 0.000000 13 H 1.081766 1.803889 0.000000 14 C 1.327765 2.125998 2.124279 0.000000 15 H 2.124280 3.099679 2.517271 1.081767 0.000000 16 H 2.125999 2.524160 3.099679 1.080917 1.803888 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9794628 2.5691973 1.8302494 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.5482067150 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 1\IRC of TS-PM6.chk" B after Tr= -0.000286 -0.000001 -0.000020 Rot= 1.000000 0.000000 0.000005 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) = 0.731952907886E-01 A.U. after 10 cycles NFock= 9 Conv=0.28D-08 -V/T= 1.0035 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=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.38D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.99D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.90D-05 Max=2.01D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.85D-06 Max=3.09D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.07D-07 Max=6.09D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.27D-07 Max=9.71D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.90D-08 Max=1.26D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.37D-09 Max=1.54D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000924248 0.000019732 0.000242492 2 1 0.000080558 0.000003010 0.000023058 3 1 0.000086767 0.000002430 0.000028292 4 6 0.000758694 0.000002108 0.000123860 5 1 0.000057528 -0.000000325 0.000007987 6 6 0.000758860 0.000001309 0.000123870 7 1 0.000057529 0.000000573 0.000007978 8 6 0.000924942 -0.000015439 0.000242626 9 1 0.000086854 -0.000002030 0.000028302 10 1 0.000080636 -0.000002625 0.000023084 11 6 -0.001630685 0.000006145 -0.000365993 12 1 -0.000179757 -0.000004887 -0.000060313 13 1 -0.000097795 -0.000005466 0.000000627 14 6 -0.001630747 -0.000013613 -0.000366136 15 1 -0.000097837 0.000005009 0.000000601 16 1 -0.000179794 0.000004070 -0.000060335 ------------------------------------------------------------------- Cartesian Forces: Max 0.001630747 RMS 0.000426360 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000139 at pt 45 Maximum DWI gradient std dev = 0.003948324 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26121 NET REACTION COORDINATE UP TO THIS POINT = 6.52993 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.739688 -1.504673 0.656184 2 1 0 0.191709 -1.118204 1.504177 3 1 0 0.761474 -2.583740 0.618735 4 6 0 1.330579 -0.731175 -0.258584 5 1 0 1.871018 -1.180491 -1.097398 6 6 0 1.327261 0.736971 -0.258578 7 1 0 1.865584 1.188732 -1.097439 8 6 0 0.732969 1.507782 0.656255 9 1 0 0.749876 2.586937 0.618815 10 1 0 0.186825 1.118833 1.504298 11 6 0 -1.972642 0.659607 -0.414020 12 1 0 -2.368250 1.256614 0.395610 13 1 0 -1.572212 1.255596 -1.223159 14 6 0 -1.969513 -0.668102 -0.414401 15 1 0 -1.566275 -1.261733 -1.223878 16 1 0 -2.362300 -1.267432 0.394886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081079 0.000000 3 H 1.079937 1.804560 0.000000 4 C 1.335758 2.134044 2.127338 0.000000 5 H 2.111883 3.097120 2.478973 1.094334 0.000000 6 C 2.491385 2.799725 3.480936 1.468150 2.162395 7 H 3.405475 3.859044 4.289039 2.162395 2.369229 8 C 3.012462 2.812070 4.091794 2.491384 3.405475 9 H 4.091793 3.850128 5.170691 3.480936 4.289040 10 H 2.812070 2.237042 3.850129 2.799724 3.859043 11 C 3.631277 3.394777 4.365922 3.587437 4.315864 12 H 4.165559 3.663615 4.959161 4.249778 5.112724 13 H 4.061513 4.023022 4.855839 3.647445 4.219735 14 C 3.030803 2.924793 3.492182 3.304370 3.934298 15 H 2.985149 3.248599 3.249823 3.099201 3.440578 16 H 3.122001 2.788505 3.397167 3.788397 4.489482 6 7 8 9 10 6 C 0.000000 7 H 1.094334 0.000000 8 C 1.335758 2.111883 0.000000 9 H 2.127338 2.478974 1.079937 0.000000 10 H 2.134044 3.097120 1.081079 1.804560 0.000000 11 C 3.304468 3.934338 3.030713 3.491913 2.924745 12 H 3.788772 4.489895 3.122272 3.397395 2.788653 13 H 3.099408 3.440744 2.984904 3.249220 3.248374 14 C 3.587092 4.315361 3.631003 4.365535 3.394752 15 H 3.646803 4.218818 4.060990 4.855135 4.022860 16 H 4.249413 5.112219 4.165432 4.959027 3.663755 11 12 13 14 15 11 C 0.000000 12 H 1.080937 0.000000 13 H 1.081782 1.803909 0.000000 14 C 1.327713 2.125945 2.124276 0.000000 15 H 2.124277 3.099674 2.517336 1.081782 0.000000 16 H 2.125946 2.524054 3.099674 1.080937 1.803909 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9793167 2.5232326 1.8071155 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.2691914204 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 1\IRC of TS-PM6.chk" B after Tr= -0.000315 -0.000001 -0.000027 Rot= 1.000000 0.000000 0.000026 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) = 0.729739592174E-01 A.U. after 10 cycles NFock= 9 Conv=0.32D-08 -V/T= 1.0035 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=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.48D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.98D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.90D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.86D-06 Max=3.09D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.03D-07 Max=6.08D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.26D-07 Max=9.68D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.88D-08 Max=1.24D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.34D-09 Max=1.57D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000753220 0.000015394 0.000173631 2 1 0.000062834 0.000002394 0.000014902 3 1 0.000069652 0.000001846 0.000020287 4 6 0.000683195 0.000003111 0.000114507 5 1 0.000056387 -0.000000315 0.000009962 6 6 0.000683323 -0.000000041 0.000114495 7 1 0.000056383 0.000000559 0.000009950 8 6 0.000753805 -0.000011889 0.000173744 9 1 0.000069723 -0.000001525 0.000020295 10 1 0.000062903 -0.000002091 0.000014927 11 6 -0.001388498 0.000009999 -0.000286373 12 1 -0.000158502 -0.000007064 -0.000059446 13 1 -0.000078652 -0.000007673 0.000012555 14 6 -0.001388526 -0.000016354 -0.000286500 15 1 -0.000078700 0.000007298 0.000012532 16 1 -0.000158546 0.000006350 -0.000059466 ------------------------------------------------------------------- Cartesian Forces: Max 0.001388526 RMS 0.000361486 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000119 at pt 45 Maximum DWI gradient std dev = 0.006502957 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26120 NET REACTION COORDINATE UP TO THIS POINT = 6.79112 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.750629 -1.504424 0.658492 2 1 0 0.201775 -1.117799 1.505839 3 1 0 0.773393 -2.583509 0.621955 4 6 0 1.340910 -0.731163 -0.256789 5 1 0 1.881587 -1.180545 -1.095415 6 6 0 1.337594 0.737005 -0.256783 7 1 0 1.876152 1.188831 -1.095459 8 6 0 0.743919 1.507584 0.658565 9 1 0 0.761806 2.586761 0.622036 10 1 0 0.196903 1.118478 1.505964 11 6 0 -1.993217 0.659538 -0.418045 12 1 0 -2.397732 1.256498 0.387242 13 1 0 -1.583648 1.255590 -1.222584 14 6 0 -1.990090 -0.668127 -0.418428 15 1 0 -1.577713 -1.261779 -1.223307 16 1 0 -2.391784 -1.267452 0.386515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081071 0.000000 3 H 1.079944 1.804523 0.000000 4 C 1.335703 2.134004 2.127311 0.000000 5 H 2.111908 3.097132 2.479064 1.094335 0.000000 6 C 2.491237 2.799504 3.480850 1.468172 2.162459 7 H 3.405403 3.858864 4.289072 2.162459 2.369382 8 C 3.012015 2.811482 4.091363 2.491236 3.405403 9 H 4.091363 3.849482 5.170283 3.480850 4.289072 10 H 2.811482 2.236282 3.849483 2.799503 3.858864 11 C 3.656549 3.417345 4.387834 3.616138 4.342677 12 H 4.196241 3.694047 4.985657 4.282874 5.142958 13 H 4.074919 4.032989 4.867920 3.665103 4.237780 14 C 3.061157 2.951148 3.519648 3.335515 3.963681 15 H 3.003535 3.261218 3.267976 3.119948 3.462617 16 H 3.163050 2.828750 3.435955 3.825500 4.523867 6 7 8 9 10 6 C 0.000000 7 H 1.094335 0.000000 8 C 1.335703 2.111908 0.000000 9 H 2.127311 2.479065 1.079944 0.000000 10 H 2.134004 3.097132 1.081071 1.804523 0.000000 11 C 3.335612 3.963718 3.061076 3.519391 2.951113 12 H 3.825872 4.524275 3.163326 3.436191 2.828908 13 H 3.120153 3.462778 3.003296 3.267383 3.261002 14 C 3.615799 4.342176 3.656287 4.387459 3.417335 15 H 3.664468 4.236865 4.074407 4.867228 4.032841 16 H 4.282516 5.142456 4.196125 4.985535 3.694202 11 12 13 14 15 11 C 0.000000 12 H 1.080963 0.000000 13 H 1.081808 1.803961 0.000000 14 C 1.327668 2.125901 2.124276 0.000000 15 H 2.124276 3.099681 2.517376 1.081808 0.000000 16 H 2.125902 2.523957 3.099681 1.080964 1.803960 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9800045 2.4785285 1.7841845 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.9958558032 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 1\IRC of TS-PM6.chk" B after Tr= -0.000340 -0.000001 -0.000033 Rot= 1.000000 0.000000 0.000050 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.727858481854E-01 A.U. after 10 cycles NFock= 9 Conv=0.30D-08 -V/T= 1.0035 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=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.56D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.98D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.89D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.87D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.99D-07 Max=6.07D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=9.65D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.87D-08 Max=1.21D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.32D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000610342 0.000010484 0.000116764 2 1 0.000047819 0.000001566 0.000007760 3 1 0.000055871 0.000001287 0.000013871 4 6 0.000614004 0.000003440 0.000105668 5 1 0.000054744 -0.000000177 0.000011657 6 6 0.000614094 -0.000000687 0.000105635 7 1 0.000054734 0.000000414 0.000011638 8 6 0.000610832 -0.000007637 0.000116865 9 1 0.000055926 -0.000001028 0.000013875 10 1 0.000047882 -0.000001334 0.000007789 11 6 -0.001180940 0.000015609 -0.000219631 12 1 -0.000139197 -0.000010564 -0.000062505 13 1 -0.000062938 -0.000011157 0.000026449 14 6 -0.001180924 -0.000021009 -0.000219745 15 1 -0.000062997 0.000010848 0.000026430 16 1 -0.000139254 0.000009946 -0.000062521 ------------------------------------------------------------------- Cartesian Forces: Max 0.001180940 RMS 0.000306524 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000102 at pt 45 Maximum DWI gradient std dev = 0.011340109 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26118 NET REACTION COORDINATE UP TO THIS POINT = 7.05231 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.761013 -1.504215 0.660214 2 1 0 0.210527 -1.117478 1.506447 3 1 0 0.784620 -2.583315 0.624448 4 6 0 1.351793 -0.731147 -0.254840 5 1 0 1.893598 -1.180579 -1.092714 6 6 0 1.348478 0.737038 -0.254835 7 1 0 1.888160 1.188918 -1.092763 8 6 0 0.754313 1.507424 0.660289 9 1 0 0.773044 2.586620 0.624529 10 1 0 0.205670 1.118199 1.506579 11 6 0 -2.013739 0.659471 -0.421620 12 1 0 -2.429272 1.256384 0.378123 13 1 0 -1.593033 1.255574 -1.220408 14 6 0 -2.010613 -0.668154 -0.422004 15 1 0 -1.587101 -1.261807 -1.221136 16 1 0 -2.423327 -1.267482 0.377392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081070 0.000000 3 H 1.079951 1.804490 0.000000 4 C 1.335656 2.133980 2.127289 0.000000 5 H 2.111929 3.097152 2.479142 1.094338 0.000000 6 C 2.491113 2.799335 3.480779 1.468189 2.162511 7 H 3.405342 3.858731 4.289098 2.162511 2.369504 8 C 3.011646 2.811013 4.091008 2.491112 3.405341 9 H 4.091008 3.848967 5.169948 3.480778 4.289098 10 H 2.811013 2.235682 3.848967 2.799334 3.858731 11 C 3.681189 3.438365 4.409166 3.645332 4.370748 12 H 4.228286 3.725168 5.013289 4.318260 5.175844 13 H 4.085916 4.039795 4.877889 3.681220 4.255319 14 C 3.090648 2.975614 3.546298 3.367148 3.994408 15 H 3.018589 3.269864 3.282930 3.138857 3.484014 16 H 3.205628 2.869574 3.476116 3.865087 4.561206 6 7 8 9 10 6 C 0.000000 7 H 1.094338 0.000000 8 C 1.335656 2.111929 0.000000 9 H 2.127289 2.479143 1.079951 0.000000 10 H 2.133980 3.097152 1.081070 1.804490 0.000000 11 C 3.367245 3.994442 3.090576 3.546053 2.975594 12 H 3.865456 4.561609 3.205909 3.476359 2.869743 13 H 3.139060 3.484170 3.018357 3.282346 3.269658 14 C 3.644997 4.370247 3.680939 4.408802 3.438372 15 H 3.680589 4.254406 4.085414 4.877207 4.039663 16 H 4.317907 5.175343 4.228182 5.013179 3.725340 11 12 13 14 15 11 C 0.000000 12 H 1.080999 0.000000 13 H 1.081849 1.804051 0.000000 14 C 1.327629 2.125871 2.124277 0.000000 15 H 2.124277 3.099704 2.517388 1.081849 0.000000 16 H 2.125871 2.523873 3.099704 1.081000 1.804050 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9815940 2.4352260 1.7615285 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.7294829048 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 1\IRC of TS-PM6.chk" B after Tr= -0.000363 -0.000001 -0.000039 Rot= 1.000000 0.000000 0.000079 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.726255317624E-01 A.U. after 10 cycles NFock= 9 Conv=0.51D-08 -V/T= 1.0035 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=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.63D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.97D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.89D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.87D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.96D-07 Max=6.06D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=9.60D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.85D-08 Max=1.18D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.30D-09 Max=1.60D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000491517 0.000006989 0.000069781 2 1 0.000035405 0.000000780 0.000001318 3 1 0.000044693 0.000000888 0.000008822 4 6 0.000551617 0.000002965 0.000097477 5 1 0.000052634 0.000000055 0.000013343 6 6 0.000551657 -0.000000502 0.000097415 7 1 0.000052616 0.000000174 0.000013316 8 6 0.000491938 -0.000004686 0.000069879 9 1 0.000044735 -0.000000680 0.000008822 10 1 0.000035463 -0.000000607 0.000001353 11 6 -0.001004094 0.000024137 -0.000163766 12 1 -0.000120648 -0.000016161 -0.000070845 13 1 -0.000051348 -0.000016682 0.000043912 14 6 -0.001004026 -0.000028725 -0.000163868 15 1 -0.000051431 0.000016416 0.000043898 16 1 -0.000120729 0.000015638 -0.000070857 ------------------------------------------------------------------- Cartesian Forces: Max 0.001004094 RMS 0.000260380 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000105 at pt 37 Maximum DWI gradient std dev = 0.020271255 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26116 NET REACTION COORDINATE UP TO THIS POINT = 7.31347 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.770746 -1.504047 0.661286 2 1 0 0.217746 -1.117238 1.505852 3 1 0 0.795103 -2.583161 0.626184 4 6 0 1.363207 -0.731128 -0.252748 5 1 0 1.907127 -1.180594 -1.089241 6 6 0 1.359892 0.737070 -0.252745 7 1 0 1.901681 1.188991 -1.089297 8 6 0 0.764054 1.507301 0.661363 9 1 0 0.783536 2.586515 0.626265 10 1 0 0.212905 1.117996 1.505991 11 6 0 -2.034096 0.659408 -0.424671 12 1 0 -2.463260 1.256272 0.367944 13 1 0 -1.599728 1.255548 -1.216170 14 6 0 -2.030971 -0.668184 -0.425058 15 1 0 -1.593799 -1.261812 -1.216901 16 1 0 -2.457317 -1.267525 0.367210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081074 0.000000 3 H 1.079960 1.804463 0.000000 4 C 1.335617 2.133971 2.127273 0.000000 5 H 2.111949 3.097180 2.479209 1.094344 0.000000 6 C 2.491014 2.799217 3.480723 1.468201 2.162551 7 H 3.405291 3.858643 4.289117 2.162551 2.369591 8 C 3.011356 2.810662 4.090732 2.491013 3.405291 9 H 4.090731 3.848581 5.169689 3.480723 4.289117 10 H 2.810662 2.235239 3.848581 2.799217 3.858643 11 C 3.704994 3.457482 4.429777 3.674890 4.400057 12 H 4.261949 3.757150 5.042308 4.356245 5.211716 13 H 4.093819 4.042614 4.885200 3.695138 4.271877 14 C 3.119042 2.997797 3.571966 3.399131 4.026452 15 H 3.029412 3.273527 3.293901 3.155170 3.504194 16 H 3.250048 2.911194 3.517983 3.907489 4.601866 6 7 8 9 10 6 C 0.000000 7 H 1.094344 0.000000 8 C 1.335617 2.111949 0.000000 9 H 2.127273 2.479209 1.079960 0.000000 10 H 2.133972 3.097180 1.081074 1.804462 0.000000 11 C 3.399227 4.026479 3.118980 3.571730 2.997795 12 H 3.907853 4.602260 3.250333 3.518232 2.911380 13 H 3.155370 3.504340 3.029188 3.293325 3.273335 14 C 3.674558 4.399553 3.704755 4.429423 3.457508 15 H 3.694511 4.270960 4.093328 4.884527 4.042500 16 H 4.355895 5.211214 4.261856 5.042207 3.757341 11 12 13 14 15 11 C 0.000000 12 H 1.081049 0.000000 13 H 1.081910 1.804191 0.000000 14 C 1.327596 2.125855 2.124282 0.000000 15 H 2.124283 3.099749 2.517367 1.081910 0.000000 16 H 2.125856 2.523804 3.099750 1.081049 1.804191 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9842168 2.3935215 1.7392603 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.4720056364 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 1\IRC of TS-PM6.chk" B after Tr= -0.000383 -0.000001 -0.000044 Rot= 1.000000 0.000000 0.000112 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.724881337325E-01 A.U. after 10 cycles NFock= 9 Conv=0.38D-08 -V/T= 1.0035 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=1.53D-02 Max=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.69D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.97D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.88D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.88D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.93D-07 Max=6.05D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=9.56D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.84D-08 Max=1.16D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.28D-09 Max=1.60D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000393449 0.000005633 0.000030614 2 1 0.000025468 0.000000076 -0.000004764 3 1 0.000035611 0.000000688 0.000004882 4 6 0.000496096 0.000001541 0.000090360 5 1 0.000050071 0.000000403 0.000015313 6 6 0.000496090 0.000000662 0.000090269 7 1 0.000050050 -0.000000183 0.000015274 8 6 0.000393817 -0.000003776 0.000030713 9 1 0.000035643 -0.000000520 0.000004879 10 1 0.000025521 0.000000049 -0.000004719 11 6 -0.000854573 0.000037274 -0.000117047 12 1 -0.000101132 -0.000024982 -0.000086460 13 1 -0.000045156 -0.000025368 0.000067149 14 6 -0.000854429 -0.000041176 -0.000117140 15 1 -0.000045275 0.000025115 0.000067142 16 1 -0.000101252 0.000024564 -0.000086466 ------------------------------------------------------------------- Cartesian Forces: Max 0.000854573 RMS 0.000222282 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000109 at pt 45 Maximum DWI gradient std dev = 0.036279496 at pt 18 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26113 NET REACTION COORDINATE UP TO THIS POINT = 7.57459 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.779712 -1.503914 0.661644 2 1 0 0.223215 -1.117065 1.503907 3 1 0 0.804757 -2.583040 0.627133 4 6 0 1.375100 -0.731106 -0.250533 5 1 0 1.922199 -1.180591 -1.084951 6 6 0 1.371784 0.737101 -0.250532 7 1 0 1.916743 1.189054 -1.085017 8 6 0 0.773029 1.507211 0.661723 9 1 0 0.793198 2.586439 0.627213 10 1 0 0.218394 1.117851 1.504057 11 6 0 -2.054128 0.659348 -0.427120 12 1 0 -2.500057 1.256164 0.356318 13 1 0 -1.603029 1.255510 -1.209312 14 6 0 -2.051003 -0.668216 -0.427508 15 1 0 -1.597101 -1.261791 -1.210047 16 1 0 -2.494116 -1.267583 0.355581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081086 0.000000 3 H 1.079968 1.804441 0.000000 4 C 1.335584 2.133978 2.127263 0.000000 5 H 2.111968 3.097219 2.479268 1.094353 0.000000 6 C 2.490936 2.799142 3.480683 1.468211 2.162581 7 H 3.405252 3.858594 4.289133 2.162581 2.369651 8 C 3.011132 2.810407 4.090520 2.490936 3.405252 9 H 4.090520 3.848300 5.169493 3.480683 4.289133 10 H 2.810407 2.234921 3.848300 2.799142 3.858594 11 C 3.727701 3.474305 4.449467 3.704612 4.430495 12 H 4.297458 3.790170 5.072932 4.397085 5.250846 13 H 4.097847 4.040524 4.889217 3.706097 4.286874 14 C 3.146043 3.017266 3.596413 3.431247 4.059691 15 H 3.034978 3.271092 3.299978 3.168008 3.522459 16 H 3.296585 2.953844 3.561844 3.952975 4.646131 6 7 8 9 10 6 C 0.000000 7 H 1.094352 0.000000 8 C 1.335584 2.111968 0.000000 9 H 2.127263 2.479269 1.079968 0.000000 10 H 2.133978 3.097219 1.081086 1.804441 0.000000 11 C 3.431340 4.059708 3.145992 3.596187 3.017287 12 H 3.953334 4.646512 3.296876 3.562098 2.954050 13 H 3.168204 3.522593 3.034761 3.299409 3.270918 14 C 3.704282 4.429986 3.727474 4.449123 3.474354 15 H 3.705471 4.285950 4.097366 4.888550 4.040430 16 H 4.396739 5.250339 4.297376 5.072840 3.790383 11 12 13 14 15 11 C 0.000000 12 H 1.081119 0.000000 13 H 1.082000 1.804400 0.000000 14 C 1.327568 2.125858 2.124293 0.000000 15 H 2.124293 3.099827 2.517308 1.082000 0.000000 16 H 2.125859 2.523755 3.099827 1.081119 1.804399 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9880400 2.3536820 1.7175374 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.2260403646 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 1\IRC of TS-PM6.chk" B after Tr= -0.000401 -0.000001 -0.000046 Rot= 1.000000 0.000000 0.000150 0.000000 Ang= -0.02 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) = 0.723692185290E-01 A.U. after 10 cycles NFock= 9 Conv=0.47D-08 -V/T= 1.0035 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=1.53D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.73D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.88D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.88D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.90D-07 Max=6.04D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=9.51D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.83D-08 Max=1.13D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.26D-09 Max=1.60D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000313480 0.000006504 -0.000002582 2 1 0.000017891 -0.000000611 -0.000010798 3 1 0.000028260 0.000000677 0.000001806 4 6 0.000447285 -0.000001007 0.000084836 5 1 0.000047054 0.000000909 0.000017825 6 6 0.000447225 0.000002976 0.000084711 7 1 0.000047031 -0.000000699 0.000017768 8 6 0.000313821 -0.000005005 -0.000002472 9 1 0.000028283 -0.000000542 0.000001799 10 1 0.000017938 0.000000697 -0.000010736 11 6 -0.000729470 0.000057175 -0.000078026 12 1 -0.000078268 -0.000038471 -0.000111810 13 1 -0.000046339 -0.000038650 0.000098800 14 6 -0.000729222 -0.000060503 -0.000078116 15 1 -0.000046519 0.000038372 0.000098802 16 1 -0.000078449 0.000038179 -0.000111806 ------------------------------------------------------------------- Cartesian Forces: Max 0.000729470 RMS 0.000191967 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000114 at pt 47 Maximum DWI gradient std dev = 0.063743990 at pt 18 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26109 NET REACTION COORDINATE UP TO THIS POINT = 7.83568 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.787789 -1.503809 0.661236 2 1 0 0.226762 -1.116941 1.500505 3 1 0 0.813485 -2.582947 0.627272 4 6 0 1.387374 -0.731082 -0.248220 5 1 0 1.938750 -1.180574 -1.079829 6 6 0 1.384055 0.737132 -0.248223 7 1 0 1.933278 1.189109 -1.079910 8 6 0 0.781116 1.507144 0.661318 9 1 0 0.801931 2.586386 0.627349 10 1 0 0.221965 1.117747 1.500670 11 6 0 -2.073623 0.659292 -0.428890 12 1 0 -2.539885 1.256060 0.342790 13 1 0 -1.602271 1.255459 -1.199220 14 6 0 -2.070499 -0.668248 -0.429280 15 1 0 -1.596344 -1.261739 -1.199958 16 1 0 -2.533945 -1.267658 0.342050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081107 0.000000 3 H 1.079978 1.804426 0.000000 4 C 1.335559 2.133998 2.127260 0.000000 5 H 2.111989 3.097269 2.479327 1.094364 0.000000 6 C 2.490876 2.799101 3.480656 1.468218 2.162603 7 H 3.405222 3.858575 4.289150 2.162603 2.369689 8 C 3.010960 2.810225 4.090360 2.490876 3.405222 9 H 4.090360 3.848098 5.169346 3.480656 4.289150 10 H 2.810225 2.234693 3.848098 2.799101 3.858576 11 C 3.749008 3.488458 4.467995 3.734204 4.461834 12 H 4.334940 3.824366 5.105291 4.440877 5.293317 13 H 4.097224 4.032637 4.889306 3.713317 4.299691 14 C 3.171308 3.033612 3.619355 3.463179 4.093870 15 H 3.034260 3.261470 3.300248 3.176472 3.538066 16 H 3.345379 2.997705 3.607855 4.001633 4.694073 6 7 8 9 10 6 C 0.000000 7 H 1.094364 0.000000 8 C 1.335559 2.111989 0.000000 9 H 2.127260 2.479327 1.079978 0.000000 10 H 2.133998 3.097269 1.081106 1.804425 0.000000 11 C 3.463270 4.093872 3.171268 3.619136 3.033662 12 H 4.001986 4.694438 3.345677 3.608113 2.997938 13 H 3.176665 3.538183 3.034053 3.299683 3.261320 14 C 3.733874 4.461314 3.748792 4.467658 3.488535 15 H 3.712690 4.298756 4.096752 4.888644 4.032567 16 H 4.440532 5.292802 4.334868 5.105205 3.824604 11 12 13 14 15 11 C 0.000000 12 H 1.081214 0.000000 13 H 1.082126 1.804693 0.000000 14 C 1.327544 2.125883 2.124311 0.000000 15 H 2.124311 3.099944 2.517205 1.082127 0.000000 16 H 2.125883 2.523725 3.099944 1.081214 1.804693 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9932293 2.3160388 1.6965583 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.9947728685 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 1\IRC of TS-PM6.chk" B after Tr= -0.000414 -0.000001 -0.000046 Rot= 1.000000 0.000000 0.000192 0.000000 Ang= -0.02 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) = 0.722647154881E-01 A.U. after 10 cycles NFock= 9 Conv=0.79D-08 -V/T= 1.0035 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=1.53D-02 Max=1.30D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.77D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.88D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.89D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.87D-07 Max=6.03D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.46D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.82D-08 Max=1.11D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.24D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000249417 0.000009392 -0.000031208 2 1 0.000012521 -0.000001343 -0.000016958 3 1 0.000022362 0.000000824 -0.000000611 4 6 0.000404926 -0.000004709 0.000081252 5 1 0.000043608 0.000001599 0.000021018 6 6 0.000404806 0.000006465 0.000081083 7 1 0.000043585 -0.000001397 0.000020933 8 6 0.000249748 -0.000008171 -0.000031079 9 1 0.000022379 -0.000000714 -0.000000622 10 1 0.000012559 0.000001397 -0.000016868 11 6 -0.000626275 0.000085929 -0.000045550 12 1 -0.000049190 -0.000058027 -0.000148965 13 1 -0.000057415 -0.000057934 0.000141077 14 6 -0.000625885 -0.000088784 -0.000045644 15 1 -0.000057684 0.000057577 0.000141093 16 1 -0.000049461 0.000057896 -0.000148949 ------------------------------------------------------------------- Cartesian Forces: Max 0.000626275 RMS 0.000169974 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000139 at pt 63 Maximum DWI gradient std dev = 0.105146917 at pt 27 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26105 NET REACTION COORDINATE UP TO THIS POINT = 8.09673 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.794881 -1.503726 0.660042 2 1 0 0.228316 -1.116855 1.495618 3 1 0 0.821204 -2.582875 0.626602 4 6 0 1.399877 -0.731057 -0.245844 5 1 0 1.956592 -1.180547 -1.073907 6 6 0 1.396554 0.737163 -0.245852 7 1 0 1.951095 1.189159 -1.074009 8 6 0 0.788217 1.507094 0.660128 9 1 0 0.809653 2.586351 0.626675 10 1 0 0.223550 1.117672 1.495803 11 6 0 -2.092344 0.659239 -0.429933 12 1 0 -2.582680 1.255960 0.326891 13 1 0 -1.597022 1.255393 -1.185323 14 6 0 -2.089220 -0.668280 -0.430324 15 1 0 -1.591098 -1.261652 -1.186063 16 1 0 -2.576740 -1.267750 0.326148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081135 0.000000 3 H 1.079988 1.804417 0.000000 4 C 1.335540 2.134030 2.127264 0.000000 5 H 2.112013 3.097331 2.479388 1.094377 0.000000 6 C 2.490830 2.799085 3.480640 1.468224 2.162621 7 H 3.405201 3.858582 4.289169 2.162621 2.369712 8 C 3.010827 2.810096 4.090239 2.490830 3.405201 9 H 4.090239 3.847953 5.169238 3.480639 4.289169 10 H 2.810096 2.234532 3.847953 2.799085 3.858582 11 C 3.768624 3.499674 4.485122 3.763299 4.493707 12 H 4.374331 3.859776 5.139348 4.487429 5.338895 13 H 4.091370 4.018316 4.884996 3.716183 4.309802 14 C 3.194512 3.046547 3.640512 3.494535 4.128585 15 H 3.026482 3.243863 3.294022 3.179854 3.550389 16 H 3.396321 3.042822 3.655933 4.053233 4.745404 6 7 8 9 10 6 C 0.000000 7 H 1.094377 0.000000 8 C 1.335540 2.112013 0.000000 9 H 2.127264 2.479388 1.079988 0.000000 10 H 2.134030 3.097331 1.081134 1.804416 0.000000 11 C 3.494620 4.128565 3.194483 3.640298 3.046635 12 H 4.053577 4.745745 3.396625 3.656190 3.043091 13 H 3.180042 3.550481 3.026287 3.293459 3.243746 14 C 3.762967 4.493169 3.768420 4.484789 3.499785 15 H 3.715551 4.308847 4.090907 4.884337 4.018275 16 H 4.487084 5.338364 4.374270 5.139267 3.860046 11 12 13 14 15 11 C 0.000000 12 H 1.081337 0.000000 13 H 1.082293 1.805080 0.000000 14 C 1.327523 2.125930 2.124335 0.000000 15 H 2.124336 3.100103 2.517052 1.082293 0.000000 16 H 2.125931 2.523717 3.100103 1.081337 1.805079 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9999046 2.2809306 1.6765376 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.7815008845 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 1\IRC of TS-PM6.chk" B after Tr= -0.000421 -0.000001 -0.000045 Rot= 1.000000 -0.000001 0.000235 0.000000 Ang= -0.03 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) = 0.721709139507E-01 A.U. after 10 cycles NFock= 9 Conv=0.95D-08 -V/T= 1.0035 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=1.53D-02 Max=1.28D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.80D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.89D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.84D-07 Max=6.01D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.41D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.81D-08 Max=1.09D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.23D-09 Max=1.58D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000199321 0.000013812 -0.000056023 2 1 0.000009101 -0.000002129 -0.000023152 3 1 0.000017704 0.000001084 -0.000002515 4 6 0.000368713 -0.000009353 0.000079581 5 1 0.000039843 0.000002443 0.000024783 6 6 0.000368525 0.000010914 0.000079356 7 1 0.000039828 -0.000002245 0.000024658 8 6 0.000199661 -0.000012797 -0.000055863 9 1 0.000017717 -0.000000993 -0.000002532 10 1 0.000009125 0.000002158 -0.000023023 11 6 -0.000542697 0.000124257 -0.000018770 12 1 -0.000011431 -0.000084118 -0.000197790 13 1 -0.000080538 -0.000083701 0.000193944 14 6 -0.000542123 -0.000126731 -0.000018873 15 1 -0.000080927 0.000083203 0.000193977 16 1 -0.000011822 0.000084196 -0.000197757 ------------------------------------------------------------------- Cartesian Forces: Max 0.000542697 RMS 0.000157625 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000237 at pt 17 Maximum DWI gradient std dev = 0.168139463 at pt 188 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26103 NET REACTION COORDINATE UP TO THIS POINT = 8.35776 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.800951 -1.503660 0.658098 2 1 0 0.227967 -1.116798 1.489335 3 1 0 0.827887 -2.582821 0.625171 4 6 0 1.412425 -0.731032 -0.243441 5 1 0 1.975408 -1.180512 -1.067281 6 6 0 1.409094 0.737193 -0.243455 7 1 0 1.969877 1.189206 -1.067411 8 6 0 0.794299 1.507058 0.658189 9 1 0 0.816336 2.586328 0.625239 10 1 0 0.223240 1.117617 1.489546 11 6 0 -2.110087 0.659189 -0.430251 12 1 0 -2.627991 1.255866 0.308227 13 1 0 -1.587310 1.255310 -1.167230 14 6 0 -2.106963 -0.668312 -0.430644 15 1 0 -1.581387 -1.261530 -1.167973 16 1 0 -2.622052 -1.267856 0.307482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081170 0.000000 3 H 1.079998 1.804413 0.000000 4 C 1.335525 2.134073 2.127274 0.000000 5 H 2.112039 3.097402 2.479450 1.094393 0.000000 6 C 2.490795 2.799091 3.480633 1.468229 2.162635 7 H 3.405187 3.858608 4.289191 2.162635 2.369724 8 C 3.010725 2.810010 4.090150 2.490795 3.405187 9 H 4.090150 3.847855 5.169162 3.480633 4.289191 10 H 2.810009 2.234421 3.847854 2.799091 3.858608 11 C 3.786366 3.507911 4.500692 3.791530 4.525657 12 H 4.415319 3.896286 5.174849 4.536195 5.386951 13 H 4.080139 3.997433 4.876179 3.714479 4.316964 14 C 3.215452 3.056036 3.659704 3.524922 4.163341 15 H 3.011428 3.218073 3.281124 3.177908 3.559142 16 H 3.448984 3.089046 3.705690 4.107153 4.799400 6 7 8 9 10 6 C 0.000000 7 H 1.094392 0.000000 8 C 1.335525 2.112039 0.000000 9 H 2.127274 2.479449 1.079998 0.000000 10 H 2.134073 3.097401 1.081169 1.804412 0.000000 11 C 3.524998 4.163291 3.215438 3.659491 3.056173 12 H 4.107485 4.799710 3.449296 3.705943 3.089360 13 H 3.178089 3.559201 3.011245 3.280560 3.217999 14 C 3.791193 4.525093 3.786174 4.500361 3.508065 15 H 3.713840 4.315981 4.079685 4.875520 3.997428 16 H 4.535846 5.386399 4.415269 5.174768 3.896595 11 12 13 14 15 11 C 0.000000 12 H 1.081480 0.000000 13 H 1.082494 1.805545 0.000000 14 C 1.327505 2.125996 2.124363 0.000000 15 H 2.124363 3.100295 2.516847 1.082494 0.000000 16 H 2.125997 2.523729 3.100296 1.081480 1.805545 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0080906 2.2485898 1.6576493 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.5887295548 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 1\IRC of TS-PM6.chk" B after Tr= -0.000422 -0.000001 -0.000041 Rot= 1.000000 -0.000001 0.000276 0.000000 Ang= -0.03 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) = 0.720845586758E-01 A.U. after 11 cycles NFock= 10 Conv=0.45D-08 -V/T= 1.0035 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=1.53D-02 Max=1.25D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.82D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.90D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.81D-07 Max=6.00D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.36D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.80D-08 Max=1.07D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.22D-09 Max=1.57D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000161328 0.000018925 -0.000077036 2 1 0.000007220 -0.000002904 -0.000028946 3 1 0.000014113 0.000001388 -0.000004004 4 6 0.000338303 -0.000014348 0.000079324 5 1 0.000036005 0.000003339 0.000028697 6 6 0.000338030 0.000015731 0.000079018 7 1 0.000035992 -0.000003142 0.000028512 8 6 0.000161695 -0.000018052 -0.000076827 9 1 0.000014116 -0.000001310 -0.000004032 10 1 0.000007237 0.000002911 -0.000028757 11 6 -0.000476500 0.000169916 0.000002872 12 1 0.000035511 -0.000115213 -0.000253986 13 1 -0.000115891 -0.000114433 0.000253148 14 6 -0.000475709 -0.000172086 0.000002750 15 1 -0.000116425 0.000113732 0.000253201 16 1 0.000034974 0.000115546 -0.000253933 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476500 RMS 0.000155726 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000387 at pt 19 Maximum DWI gradient std dev = 0.246614635 at pt 183 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26104 NET REACTION COORDINATE UP TO THIS POINT = 8.61880 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.806067 -1.503611 0.655505 2 1 0 0.225992 -1.116767 1.481870 3 1 0 0.833603 -2.582783 0.623083 4 6 0 1.424846 -0.731007 -0.241041 5 1 0 1.994812 -1.180471 -1.060095 6 6 0 1.421503 0.737223 -0.241066 7 1 0 1.989228 1.189249 -1.060266 8 6 0 0.799428 1.507032 0.655602 9 1 0 0.822047 2.586318 0.623141 10 1 0 0.221320 1.117582 1.482120 11 6 0 -2.126757 0.659143 -0.429916 12 1 0 -2.675017 1.255778 0.286574 13 1 0 -1.573742 1.255208 -1.144864 14 6 0 -2.123634 -0.668342 -0.430309 15 1 0 -1.567820 -1.261375 -1.145608 16 1 0 -2.669079 -1.267975 0.285826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081210 0.000000 3 H 1.080010 1.804413 0.000000 4 C 1.335514 2.134123 2.127287 0.000000 5 H 2.112065 3.097478 2.479510 1.094408 0.000000 6 C 2.490770 2.799113 3.480635 1.468234 2.162647 7 H 3.405178 3.858649 4.289214 2.162647 2.369727 8 C 3.010650 2.809960 4.090087 2.490770 3.405177 9 H 4.090087 3.847796 5.169113 3.480635 4.289214 10 H 2.809959 2.234354 3.847796 2.799113 3.858649 11 C 3.802249 3.513433 4.514711 3.818648 4.557262 12 H 4.457385 3.933644 5.211353 4.586345 5.436554 13 H 4.063976 3.970522 4.863241 3.708568 4.321377 14 C 3.234164 3.062394 3.676951 3.554076 4.197678 15 H 2.989653 3.184700 3.262088 3.171054 3.564576 16 H 3.502688 3.136052 3.756493 4.162468 4.855001 6 7 8 9 10 6 C 0.000000 7 H 1.094408 0.000000 8 C 1.335514 2.112064 0.000000 9 H 2.127287 2.479510 1.080010 0.000000 10 H 2.134123 3.097477 1.081209 1.804412 0.000000 11 C 3.554140 4.197581 3.234165 3.676734 3.062599 12 H 4.162784 4.855263 3.503009 3.756736 3.136430 13 H 3.171223 3.564585 2.989486 3.261518 3.184687 14 C 3.818301 4.556657 3.802071 4.514377 3.513647 15 H 3.707916 4.320351 4.063533 4.862579 3.970568 16 H 4.585989 5.435967 4.457346 5.211268 3.934006 11 12 13 14 15 11 C 0.000000 12 H 1.081628 0.000000 13 H 1.082713 1.806050 0.000000 14 C 1.327488 2.126072 2.124385 0.000000 15 H 2.124385 3.100498 2.516590 1.082714 0.000000 16 H 2.126072 2.523760 3.100498 1.081628 1.806050 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0176886 2.2190130 1.6399563 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.4171029794 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 1\IRC of TS-PM6.chk" B after Tr= -0.000416 -0.000001 -0.000038 Rot= 1.000000 -0.000001 0.000309 0.000000 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) = 0.720030318400E-01 A.U. after 11 cycles NFock= 10 Conv=0.48D-08 -V/T= 1.0035 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=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.85D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.90D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.79D-07 Max=5.98D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.32D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.79D-08 Max=1.05D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.21D-09 Max=1.56D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000133652 0.000023701 -0.000093644 2 1 0.000006410 -0.000003563 -0.000033688 3 1 0.000011431 0.000001663 -0.000005135 4 6 0.000313177 -0.000018908 0.000079650 5 1 0.000032384 0.000004143 0.000032124 6 6 0.000312806 0.000020104 0.000079227 7 1 0.000032397 -0.000003932 0.000031848 8 6 0.000134054 -0.000022896 -0.000093366 9 1 0.000011433 -0.000001591 -0.000005174 10 1 0.000006392 0.000003542 -0.000033405 11 6 -0.000425411 0.000217331 0.000019636 12 1 0.000088952 -0.000147547 -0.000309094 13 1 -0.000160431 -0.000146348 0.000310238 14 6 -0.000424397 -0.000219268 0.000019496 15 1 -0.000161114 0.000145402 0.000310310 16 1 0.000088263 0.000148167 -0.000309021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000425411 RMS 0.000162339 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000557 at pt 19 Maximum DWI gradient std dev = 0.331140178 at pt 86 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26108 NET REACTION COORDINATE UP TO THIS POINT = 8.87988 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.810403 -1.503575 0.652411 2 1 0 0.222828 -1.116761 1.473531 3 1 0 0.838521 -2.582759 0.620481 4 6 0 1.437028 -0.730983 -0.238663 5 1 0 2.014432 -1.180426 -1.052523 6 6 0 1.433669 0.737253 -0.238702 7 1 0 2.008780 1.189290 -1.052748 8 6 0 0.803779 1.507017 0.652517 9 1 0 0.826955 2.586317 0.620528 10 1 0 0.218225 1.117565 1.473831 11 6 0 -2.142427 0.659100 -0.429058 12 1 0 -2.722778 1.255698 0.261933 13 1 0 -1.557442 1.255088 -1.118499 14 6 0 -2.139305 -0.668370 -0.429453 15 1 0 -1.551521 -1.261191 -1.119244 16 1 0 -2.716841 -1.268102 0.261184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081252 0.000000 3 H 1.080023 1.804417 0.000000 4 C 1.335504 2.134178 2.127302 0.000000 5 H 2.112087 3.097555 2.479566 1.094424 0.000000 6 C 2.490753 2.799151 3.480643 1.468239 2.162657 7 H 3.405172 3.858702 4.289238 2.162656 2.369724 8 C 3.010599 2.809943 4.090049 2.490753 3.405172 9 H 4.090050 3.847776 5.169089 3.480643 4.289237 10 H 2.809943 2.234331 3.847775 2.799151 3.858703 11 C 3.816536 3.516812 4.527387 3.844617 4.588251 12 H 4.499936 3.971540 5.248348 4.636969 5.486680 13 H 4.043888 3.938737 4.847036 3.699384 4.323699 14 C 3.250965 3.066280 3.692518 3.581966 4.231306 15 H 2.962465 3.145101 3.238130 3.160375 3.567492 16 H 3.556677 3.183449 3.807626 4.218172 4.911055 6 7 8 9 10 6 C 0.000000 7 H 1.094423 0.000000 8 C 1.335504 2.112086 0.000000 9 H 2.127302 2.479565 1.080023 0.000000 10 H 2.134177 3.097553 1.081251 1.804415 0.000000 11 C 3.582012 4.231148 3.250984 3.692293 3.066571 12 H 4.218468 4.911257 3.557010 3.807853 3.183909 13 H 3.160529 3.567435 2.962318 3.237550 3.145167 14 C 3.844256 4.587593 3.816373 4.527046 3.517101 15 H 3.698715 4.322618 4.043458 4.846367 3.938847 16 H 4.636601 5.486045 4.499910 5.248254 3.971968 11 12 13 14 15 11 C 0.000000 12 H 1.081760 0.000000 13 H 1.082930 1.806544 0.000000 14 C 1.327474 2.126145 2.124392 0.000000 15 H 2.124392 3.100681 2.516286 1.082930 0.000000 16 H 2.126145 2.523806 3.100680 1.081760 1.806544 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0284817 2.1918931 1.6233666 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.2647535675 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 1\IRC of TS-PM6.chk" B after Tr= -0.000406 -0.000001 -0.000035 Rot= 1.000000 -0.000001 0.000333 0.000000 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) = 0.719245514172E-01 A.U. after 11 cycles NFock= 10 Conv=0.58D-08 -V/T= 1.0035 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=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.87D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.90D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.76D-07 Max=5.96D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.29D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.78D-08 Max=1.03D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.20D-09 Max=1.55D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000114730 0.000027251 -0.000105022 2 1 0.000006223 -0.000004002 -0.000036774 3 1 0.000009554 0.000001847 -0.000005915 4 6 0.000292505 -0.000022320 0.000079712 5 1 0.000029228 0.000004718 0.000034480 6 6 0.000292037 0.000023353 0.000079159 7 1 0.000029257 -0.000004494 0.000034108 8 6 0.000115173 -0.000026475 -0.000104662 9 1 0.000009552 -0.000001776 -0.000005968 10 1 0.000006181 0.000003956 -0.000036398 11 6 -0.000387173 0.000259505 0.000031572 12 1 0.000143568 -0.000176398 -0.000353525 13 1 -0.000208398 -0.000174675 0.000355584 14 6 -0.000385967 -0.000261265 0.000031411 15 1 -0.000209214 0.000173475 0.000355672 16 1 0.000142743 0.000177303 -0.000353434 ------------------------------------------------------------------- Cartesian Forces: Max 0.000387173 RMS 0.000172733 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000712 at pt 19 Maximum DWI gradient std dev = 0.418310727 at pt 88 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.810353 -1.503572 0.652463 2 1 0 0.223110 -1.116759 1.473770 3 1 0 0.838443 -2.582758 0.620521 4 6 0 1.436665 -0.730984 -0.238787 5 1 0 2.013763 -1.180430 -1.052812 6 6 0 1.433306 0.737253 -0.238825 7 1 0 2.008113 1.189291 -1.053037 8 6 0 0.803728 1.507015 0.652569 9 1 0 0.826878 2.586316 0.620568 10 1 0 0.218504 1.117563 1.474070 11 6 0 -2.142040 0.659102 -0.428995 12 1 0 -2.723349 1.255688 0.259995 13 1 0 -1.556098 1.255070 -1.116447 14 6 0 -2.138917 -0.668370 -0.429389 15 1 0 -1.550178 -1.261167 -1.117192 16 1 0 -2.717412 -1.268093 0.259246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081214 0.000000 3 H 1.080023 1.804390 0.000000 4 C 1.335472 2.134101 2.127286 0.000000 5 H 2.112009 3.097436 2.479505 1.094387 0.000000 6 C 2.490736 2.799092 3.480634 1.468241 2.162640 7 H 3.405125 3.858608 4.289205 2.162641 2.369728 8 C 3.010595 2.809925 4.090046 2.490735 3.405124 9 H 4.090046 3.847759 5.169087 3.480634 4.289204 10 H 2.809924 2.234327 3.847758 2.799092 3.858609 11 C 3.816193 3.516835 4.527075 3.843910 4.587344 12 H 4.500511 3.972829 5.248810 4.636956 5.486198 13 H 4.042182 3.937051 4.845596 3.697476 4.321993 14 C 3.250563 3.066307 3.692136 3.581206 4.230321 15 H 2.960160 3.143006 3.236009 3.158151 3.565437 16 H 3.557414 3.185065 3.808275 4.218160 4.910519 6 7 8 9 10 6 C 0.000000 7 H 1.094387 0.000000 8 C 1.335472 2.112009 0.000000 9 H 2.127286 2.479505 1.080023 0.000000 10 H 2.134101 3.097436 1.081214 1.804389 0.000000 11 C 3.581252 4.230165 3.250582 3.691911 3.066596 12 H 4.218457 4.910722 3.557745 3.808502 3.185522 13 H 3.158305 3.565382 2.960012 3.235430 3.143071 14 C 3.843549 4.586688 3.816031 4.526735 3.517122 15 H 3.696807 4.320914 4.041752 4.844928 3.937160 16 H 4.636588 5.485564 4.500484 5.248715 3.973255 11 12 13 14 15 11 C 0.000000 12 H 1.080992 0.000000 13 H 1.082172 1.804735 0.000000 14 C 1.327475 2.125749 2.123993 0.000000 15 H 2.123993 3.099602 2.516244 1.082172 0.000000 16 H 2.125749 2.523788 3.099602 1.080992 1.804734 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0286878 2.1926653 1.6237595 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.2760071122 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 1\IRC of TS-PM6.chk" B after Tr= 0.000013 0.000000 0.000005 Rot= 1.000000 0.000000 0.000009 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) = 0.719230770789E-01 A.U. after 9 cycles NFock= 8 Conv=0.37D-08 -V/T= 1.0035 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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000104064 0.000000791 -0.000083727 2 1 -0.000007384 -0.000000032 -0.000018511 3 1 0.000009943 0.000000037 -0.000006007 4 6 0.000307064 0.000000555 0.000059802 5 1 0.000041854 0.000000111 0.000016444 6 6 0.000306583 0.000000806 0.000059399 7 1 0.000041688 0.000000072 0.000016310 8 6 0.000104472 -0.000000286 -0.000083479 9 1 0.000009917 0.000000010 -0.000006037 10 1 -0.000007219 0.000000006 -0.000018386 11 6 -0.000389733 -0.000000576 0.000027548 12 1 -0.000103320 -0.000000575 -0.000058946 13 1 0.000037572 -0.000000689 0.000063507 14 6 -0.000389743 -0.000001196 0.000027529 15 1 0.000037566 0.000000836 0.000063505 16 1 -0.000103324 0.000000129 -0.000058950 ------------------------------------------------------------------- Cartesian Forces: Max 0.000389743 RMS 0.000109990 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000120 Magnitude of corrector gradient = 0.0007635076 Magnitude of analytic gradient = 0.0007620325 Magnitude of difference = 0.0000047859 Angle between gradients (degrees)= 0.3420 Pt 57 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000893 at pt 63 Maximum DWI gradient std dev = 0.690819355 at pt 142 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26113 NET REACTION COORDINATE UP TO THIS POINT = 9.14101 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.814231 -1.503550 0.648990 2 1 0 0.219016 -1.116780 1.464664 3 1 0 0.842905 -2.582748 0.617529 4 6 0 1.448958 -0.730959 -0.236320 5 1 0 2.033989 -1.180380 -1.044747 6 6 0 1.445576 0.737283 -0.236377 7 1 0 2.028247 1.189329 -1.045044 8 6 0 0.807625 1.507012 0.649107 9 1 0 0.831324 2.586328 0.617559 10 1 0 0.214500 1.117569 1.465031 11 6 0 -2.157351 0.659059 -0.427837 12 1 0 -2.770288 1.255625 0.234575 13 1 0 -1.539911 1.254955 -1.088736 14 6 0 -2.154229 -0.668396 -0.428232 15 1 0 -1.533993 -1.260989 -1.089483 16 1 0 -2.764352 -1.268234 0.233824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081294 0.000000 3 H 1.080037 1.804422 0.000000 4 C 1.335495 2.134235 2.127317 0.000000 5 H 2.112106 3.097631 2.479613 1.094439 0.000000 6 C 2.490744 2.799203 3.480657 1.468246 2.162666 7 H 3.405171 3.858768 4.289260 2.162665 2.369716 8 C 3.010569 2.809960 4.090034 2.490743 3.405170 9 H 4.090034 3.847793 5.169089 3.480657 4.289260 10 H 2.809959 2.234354 3.847792 2.799203 3.858769 11 C 3.829718 3.518847 4.539123 3.869663 4.618598 12 H 4.542419 4.009658 5.285350 4.687248 5.536413 13 H 4.021322 3.903691 4.828780 3.688334 4.324992 14 C 3.266443 3.068615 3.706908 3.608836 4.264199 15 H 2.931771 3.101210 3.211009 3.147509 3.569173 16 H 3.610263 3.230850 3.858430 4.273369 4.966543 6 7 8 9 10 6 C 0.000000 7 H 1.094438 0.000000 8 C 1.335495 2.112105 0.000000 9 H 2.127317 2.479612 1.080037 0.000000 10 H 2.134234 3.097629 1.081293 1.804420 0.000000 11 C 3.608859 4.263961 3.266483 3.706669 3.069016 12 H 4.273638 4.966665 3.610608 3.858634 3.231414 13 H 3.147640 3.569029 2.931647 3.210413 3.101380 14 C 3.869282 4.617869 3.829574 4.538770 3.519232 15 H 3.687643 4.323840 4.020908 4.828101 3.903884 16 H 4.686863 5.535714 4.542407 5.285242 4.010173 11 12 13 14 15 11 C 0.000000 12 H 1.081838 0.000000 13 H 1.083103 1.806926 0.000000 14 C 1.327459 2.126194 2.124367 0.000000 15 H 2.124367 3.100791 2.515951 1.083103 0.000000 16 H 2.126194 2.523866 3.100791 1.081838 1.806925 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0401621 2.1666291 1.6076293 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.1273401127 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 1\IRC of TS-PM6.chk" B after Tr= -0.000408 -0.000001 -0.000039 Rot= 1.000000 -0.000001 0.000332 0.000000 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) = 0.718482137808E-01 A.U. after 11 cycles NFock= 10 Conv=0.58D-08 -V/T= 1.0035 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=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.72D-07 Max=5.93D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.26D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.77D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.19D-09 Max=1.55D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000103457 0.000029529 -0.000110783 2 1 0.000006588 -0.000004231 -0.000038161 3 1 0.000008376 0.000001952 -0.000006337 4 6 0.000274890 -0.000024596 0.000079232 5 1 0.000026397 0.000005068 0.000035678 6 6 0.000274310 0.000025451 0.000078511 7 1 0.000026452 -0.000004818 0.000035182 8 6 0.000103946 -0.000028727 -0.000110320 9 1 0.000008370 -0.000001879 -0.000006406 10 1 0.000006512 0.000004157 -0.000037662 11 6 -0.000359513 0.000283867 0.000038511 12 1 0.000185859 -0.000193139 -0.000372198 13 1 -0.000245752 -0.000190767 0.000374218 14 6 -0.000358208 -0.000285499 0.000038333 15 1 -0.000246641 0.000189371 0.000374306 16 1 0.000184958 0.000194261 -0.000372103 ------------------------------------------------------------------- Cartesian Forces: Max 0.000374306 RMS 0.000178906 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000881 at pt 24 Maximum DWI gradient std dev = 0.460803463 at pt 93 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.814188 -1.503548 0.649066 2 1 0 0.219380 -1.116777 1.464984 3 1 0 0.842830 -2.582747 0.617590 4 6 0 1.448519 -0.730961 -0.236478 5 1 0 2.033171 -1.180384 -1.045124 6 6 0 1.445138 0.737283 -0.236534 7 1 0 2.027432 1.189330 -1.045420 8 6 0 0.807580 1.507009 0.649182 9 1 0 0.831250 2.586326 0.617620 10 1 0 0.214860 1.117568 1.465349 11 6 0 -2.156899 0.659061 -0.427765 12 1 0 -2.770780 1.255613 0.232408 13 1 0 -1.538522 1.254935 -1.086448 14 6 0 -2.153777 -0.668396 -0.428160 15 1 0 -1.532604 -1.260964 -1.087195 16 1 0 -2.764845 -1.268223 0.231657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081254 0.000000 3 H 1.080038 1.804394 0.000000 4 C 1.335460 2.134152 2.127299 0.000000 5 H 2.112021 3.097503 2.479546 1.094399 0.000000 6 C 2.490724 2.799140 3.480646 1.468248 2.162648 7 H 3.405119 3.858667 4.289225 2.162648 2.369722 8 C 3.010565 2.809940 4.090030 2.490724 3.405118 9 H 4.090031 3.847776 5.169086 3.480646 4.289224 10 H 2.809940 2.234349 3.847775 2.799140 3.858667 11 C 3.829334 3.518920 4.538772 3.868823 4.617508 12 H 4.542969 4.011052 5.285788 4.687090 5.535713 13 H 4.019512 3.901927 4.827254 3.686278 4.323133 14 C 3.265993 3.068699 3.706479 3.607934 4.263017 15 H 2.929313 3.099008 3.208751 3.145110 3.566933 16 H 3.610967 3.232588 3.859046 4.273199 4.965767 6 7 8 9 10 6 C 0.000000 7 H 1.094399 0.000000 8 C 1.335460 2.112021 0.000000 9 H 2.127299 2.479546 1.080038 0.000000 10 H 2.134153 3.097503 1.081254 1.804392 0.000000 11 C 3.607958 4.262782 3.266033 3.706240 3.069096 12 H 4.273470 4.965892 3.611311 3.859250 3.233149 13 H 3.145242 3.566794 2.929189 3.208157 3.099175 14 C 3.868442 4.616781 3.829190 4.538420 3.519302 15 H 3.685588 4.321984 4.019097 4.826576 3.902118 16 H 4.686706 5.535017 4.542957 5.285680 4.011563 11 12 13 14 15 11 C 0.000000 12 H 1.080997 0.000000 13 H 1.082275 1.804949 0.000000 14 C 1.327461 2.125760 2.123931 0.000000 15 H 2.123932 3.099612 2.515905 1.082275 0.000000 16 H 2.125760 2.523843 3.099611 1.080997 1.804949 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0403445 2.1675071 1.6080868 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.1398906672 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 1\IRC of TS-PM6.chk" B after Tr= 0.000015 0.000000 0.000006 Rot= 1.000000 0.000000 0.000007 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) = 0.718464725911E-01 A.U. after 9 cycles NFock= 8 Conv=0.41D-08 -V/T= 1.0035 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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000091353 0.000000522 -0.000087020 2 1 -0.000007990 -0.000000087 -0.000018705 3 1 0.000008771 0.000000013 -0.000006373 4 6 0.000291338 0.000000476 0.000057397 5 1 0.000040183 0.000000117 0.000016249 6 6 0.000290720 0.000000814 0.000056881 7 1 0.000039973 0.000000059 0.000016076 8 6 0.000091825 -0.000000077 -0.000086710 9 1 0.000008732 0.000000029 -0.000006413 10 1 -0.000007787 0.000000058 -0.000018546 11 6 -0.000362357 -0.000000315 0.000033224 12 1 -0.000098878 -0.000000706 -0.000063241 13 1 0.000037695 -0.000000848 0.000068618 14 6 -0.000362378 -0.000001331 0.000033194 15 1 0.000037686 0.000000992 0.000068613 16 1 -0.000098885 0.000000284 -0.000063246 ------------------------------------------------------------------- Cartesian Forces: Max 0.000362378 RMS 0.000103805 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000172 Magnitude of corrector gradient = 0.0007213705 Magnitude of analytic gradient = 0.0007191835 Magnitude of difference = 0.0000063336 Angle between gradients (degrees)= 0.4728 Pt 58 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000993 at pt 90 Maximum DWI gradient std dev = 0.763665510 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26115 NET REACTION COORDINATE UP TO THIS POINT = 9.40216 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.817828 -1.503536 0.645416 2 1 0 0.215050 -1.116821 1.455598 3 1 0 0.847022 -2.582748 0.614392 4 6 0 1.460669 -0.730938 -0.233997 5 1 0 2.053300 -1.180333 -1.036904 6 6 0 1.457258 0.737313 -0.234079 7 1 0 2.047439 1.189367 -1.037296 8 6 0 0.811242 1.507015 0.645547 9 1 0 0.835419 2.586348 0.614400 10 1 0 0.210646 1.117596 1.456052 11 6 0 -2.171837 0.659019 -0.426438 12 1 0 -2.816920 1.255557 0.204841 13 1 0 -1.522405 1.254812 -1.056303 14 6 0 -2.168717 -0.668422 -0.426835 15 1 0 -1.516490 -1.260779 -1.057054 16 1 0 -2.810987 -1.268364 0.204087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081335 0.000000 3 H 1.080053 1.804428 0.000000 4 C 1.335485 2.134293 2.127329 0.000000 5 H 2.112120 3.097703 2.479647 1.094453 0.000000 6 C 2.490740 2.799268 3.480675 1.468254 2.162674 7 H 3.405171 3.858844 4.289281 2.162674 2.369708 8 C 3.010558 2.810007 4.090038 2.490740 3.405171 9 H 4.090039 3.847847 5.169109 3.480675 4.289280 10 H 2.810006 2.234421 3.847845 2.799268 3.858844 11 C 3.842345 3.520354 4.550373 3.894112 4.648405 12 H 4.584549 4.047889 5.322103 4.736718 5.585206 13 H 3.997626 3.866915 4.809602 3.676699 4.326196 14 C 3.281247 3.070335 3.720682 3.635042 4.296471 15 H 2.899375 3.054893 3.182377 3.133948 3.570753 16 H 3.663109 3.278131 3.908578 4.327561 5.020865 6 7 8 9 10 6 C 0.000000 7 H 1.094452 0.000000 8 C 1.335485 2.112118 0.000000 9 H 2.127329 2.479647 1.080053 0.000000 10 H 2.134291 3.097700 1.081333 1.804426 0.000000 11 C 3.635033 4.296128 3.281313 3.720421 3.070877 12 H 4.327796 5.020884 3.663470 3.908749 3.278828 13 H 3.134046 3.570494 2.899277 3.181755 3.055195 14 C 3.893705 4.647582 3.842224 4.550003 3.520865 15 H 3.675981 4.324951 3.997233 4.808910 3.867217 16 H 4.736311 5.584423 4.584557 5.321976 4.048516 11 12 13 14 15 11 C 0.000000 12 H 1.081897 0.000000 13 H 1.083264 1.807278 0.000000 14 C 1.327445 2.126236 2.124330 0.000000 15 H 2.124331 3.100878 2.515598 1.083265 0.000000 16 H 2.126236 2.523928 3.100878 1.081898 1.807278 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0523981 2.1425585 1.5924514 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.9993695013 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 1\IRC of TS-PM6.chk" B after Tr= -0.000403 -0.000001 -0.000040 Rot= 1.000000 -0.000001 0.000335 0.000000 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) = 0.717742219009E-01 A.U. after 11 cycles NFock= 10 Conv=0.64D-08 -V/T= 1.0034 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=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.90D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.69D-07 Max=5.91D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.23D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.77D-08 Max=9.99D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.18D-09 Max=1.54D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000098521 0.000029819 -0.000110069 2 1 0.000007138 -0.000004170 -0.000037366 3 1 0.000007811 0.000001920 -0.000006372 4 6 0.000259529 -0.000025098 0.000077393 5 1 0.000024095 0.000005083 0.000035230 6 6 0.000258828 0.000025775 0.000076471 7 1 0.000024174 -0.000004800 0.000034591 8 6 0.000099056 -0.000028951 -0.000109489 9 1 0.000007800 -0.000001840 -0.000006462 10 1 0.000007026 0.000004065 -0.000036729 11 6 -0.000340460 0.000302025 0.000040412 12 1 0.000226316 -0.000205834 -0.000379673 13 1 -0.000282578 -0.000202639 0.000380683 14 6 -0.000339108 -0.000303566 0.000040209 15 1 -0.000283511 0.000201046 0.000380755 16 1 0.000225364 0.000207168 -0.000379583 ------------------------------------------------------------------- Cartesian Forces: Max 0.000380755 RMS 0.000183952 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000959 at pt 26 Maximum DWI gradient std dev = 0.510369732 at pt 89 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.817787 -1.503534 0.645515 2 1 0 0.215479 -1.116819 1.455994 3 1 0 0.846947 -2.582748 0.614471 4 6 0 1.460169 -0.730939 -0.234183 5 1 0 2.052361 -1.180338 -1.037357 6 6 0 1.456759 0.737312 -0.234264 7 1 0 2.046506 1.189368 -1.037746 8 6 0 0.811201 1.507013 0.645646 9 1 0 0.835345 2.586347 0.614480 10 1 0 0.211070 1.117595 1.456444 11 6 0 -2.171331 0.659021 -0.426362 12 1 0 -2.817334 1.255544 0.202451 13 1 0 -1.520993 1.254792 -1.053795 14 6 0 -2.168211 -0.668422 -0.426759 15 1 0 -1.515079 -1.260754 -1.054546 16 1 0 -2.811401 -1.268351 0.201696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081295 0.000000 3 H 1.080054 1.804400 0.000000 4 C 1.335449 2.134210 2.127310 0.000000 5 H 2.112034 3.097574 2.479579 1.094413 0.000000 6 C 2.490721 2.799205 3.480664 1.468256 2.162656 7 H 3.405119 3.858742 4.289245 2.162657 2.369713 8 C 3.010554 2.809989 4.090036 2.490720 3.405118 9 H 4.090036 3.847832 5.169107 3.480664 4.289243 10 H 2.809988 2.234418 3.847830 2.799205 3.858743 11 C 3.841926 3.520473 4.549989 3.893162 4.647164 12 H 4.585076 4.049374 5.322518 4.736433 5.584315 13 H 3.995736 3.865089 4.808010 3.674536 4.324233 14 C 3.280757 3.070471 3.720212 3.634024 4.295127 15 H 2.896794 3.052599 3.180008 3.131421 3.568388 16 H 3.663781 3.279974 3.909160 4.327252 5.019878 6 7 8 9 10 6 C 0.000000 7 H 1.094413 0.000000 8 C 1.335450 2.112033 0.000000 9 H 2.127310 2.479579 1.080054 0.000000 10 H 2.134210 3.097574 1.081295 1.804399 0.000000 11 C 3.634016 4.294789 3.280821 3.719952 3.071007 12 H 4.327489 5.019901 3.664140 3.909331 3.280664 13 H 3.131522 3.568136 2.896695 3.179389 3.052895 14 C 3.892756 4.646346 3.841804 4.549620 3.520978 15 H 3.673821 4.322993 3.995343 4.807320 3.865386 16 H 4.736026 5.583535 4.585083 5.322391 4.049996 11 12 13 14 15 11 C 0.000000 12 H 1.081002 0.000000 13 H 1.082384 1.805174 0.000000 14 C 1.327446 2.125773 2.123868 0.000000 15 H 2.123869 3.099623 2.515553 1.082384 0.000000 16 H 2.125773 2.523903 3.099623 1.081002 1.805174 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0525526 2.1435169 1.5929597 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.0129026701 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 1\IRC of TS-PM6.chk" B after Tr= 0.000017 0.000000 0.000006 Rot= 1.000000 0.000000 0.000006 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) = 0.717722706587E-01 A.U. after 9 cycles NFock= 8 Conv=0.46D-08 -V/T= 1.0034 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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000086189 0.000000313 -0.000085290 2 1 -0.000007474 -0.000000137 -0.000018105 3 1 0.000008213 -0.000000007 -0.000006342 4 6 0.000276702 0.000000399 0.000055223 5 1 0.000038111 0.000000118 0.000015702 6 6 0.000275920 0.000000823 0.000054567 7 1 0.000037849 0.000000048 0.000015484 8 6 0.000086740 0.000000107 -0.000084910 9 1 0.000008160 0.000000045 -0.000006392 10 1 -0.000007226 0.000000110 -0.000017907 11 6 -0.000343498 -0.000000037 0.000033722 12 1 -0.000092486 -0.000000867 -0.000065733 13 1 0.000034427 -0.000001009 0.000071036 14 6 -0.000343541 -0.000001520 0.000033661 15 1 0.000034413 0.000001136 0.000071027 16 1 -0.000092497 0.000000477 -0.000065743 ------------------------------------------------------------------- Cartesian Forces: Max 0.000343541 RMS 0.000098848 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000229 Magnitude of corrector gradient = 0.0006877175 Magnitude of analytic gradient = 0.0006848380 Magnitude of difference = 0.0000078991 Angle between gradients (degrees)= 0.6141 Pt 59 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001139 at pt 92 Maximum DWI gradient std dev = 0.820812983 at pt 75 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26114 NET REACTION COORDINATE UP TO THIS POINT = 9.66330 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.821505 -1.503529 0.641866 2 1 0 0.211430 -1.116882 1.446651 3 1 0 0.851177 -2.582757 0.611236 4 6 0 1.472272 -0.730917 -0.231671 5 1 0 2.072288 -1.180288 -1.029106 6 6 0 1.468823 0.737343 -0.231784 7 1 0 2.066274 1.189404 -1.029622 8 6 0 0.814946 1.507026 0.642015 9 1 0 0.839543 2.586376 0.611214 10 1 0 0.207169 1.117644 1.447217 11 6 0 -2.186300 0.658979 -0.425058 12 1 0 -2.862078 1.255491 0.173298 13 1 0 -1.506352 1.254667 -1.022169 14 6 0 -2.183182 -0.668448 -0.425459 15 1 0 -1.500445 -1.260576 -1.022928 16 1 0 -2.856150 -1.268489 0.172536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081373 0.000000 3 H 1.080070 1.804434 0.000000 4 C 1.335475 2.134351 2.127337 0.000000 5 H 2.112129 3.097770 2.479668 1.094466 0.000000 6 C 2.490742 2.799345 3.480694 1.468264 2.162683 7 H 3.405174 3.858929 4.289298 2.162683 2.369700 8 C 3.010563 2.810083 4.090059 2.490741 3.405174 9 H 4.090060 3.847935 5.169146 3.480694 4.289297 10 H 2.810081 2.234531 3.847932 2.799344 3.858929 11 C 3.855082 3.522228 4.561691 3.918464 4.677964 12 H 4.626071 4.086078 5.358376 4.785019 5.632651 13 H 3.974365 3.830156 4.790802 3.666011 4.328478 14 C 3.296163 3.072468 3.734521 3.661120 4.328440 15 H 2.867406 3.008319 3.154168 3.121486 3.573640 16 H 3.714925 3.325117 3.957781 4.380366 5.073581 6 7 8 9 10 6 C 0.000000 7 H 1.094465 0.000000 8 C 1.335475 2.112126 0.000000 9 H 2.127337 2.479667 1.080070 0.000000 10 H 2.134349 3.097766 1.081370 1.804431 0.000000 11 C 3.661068 4.327960 3.296256 3.734226 3.073188 12 H 4.380556 5.073465 3.715302 3.957906 3.325981 13 H 3.121538 3.573231 2.867336 3.153508 3.008787 14 C 3.918023 4.677019 3.854992 4.561298 3.522900 15 H 3.665261 4.327116 3.974002 4.790094 3.830600 16 H 4.784583 5.631757 4.626104 5.358225 4.086854 11 12 13 14 15 11 C 0.000000 12 H 1.081912 0.000000 13 H 1.083381 1.807522 0.000000 14 C 1.327431 2.126253 2.124273 0.000000 15 H 2.124273 3.100902 2.515250 1.083381 0.000000 16 H 2.126253 2.523987 3.100902 1.081912 1.807521 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0648207 2.1188875 1.5774610 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.8742687646 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 1\IRC of TS-PM6.chk" B after Tr= -0.000402 -0.000001 -0.000043 Rot= 1.000000 -0.000001 0.000330 0.000000 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) = 0.717031847416E-01 A.U. after 11 cycles NFock= 10 Conv=0.64D-08 -V/T= 1.0034 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=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.91D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.65D-07 Max=5.88D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.20D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.76D-08 Max=1.00D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.18D-09 Max=1.53D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000098761 0.000028675 -0.000103333 2 1 0.000007943 -0.000003896 -0.000034837 3 1 0.000007735 0.000001811 -0.000006030 4 6 0.000244843 -0.000024292 0.000074271 5 1 0.000022000 0.000004851 0.000033437 6 6 0.000244000 0.000024776 0.000073107 7 1 0.000022104 -0.000004530 0.000032629 8 6 0.000099345 -0.000027704 -0.000102619 9 1 0.000007715 -0.000001723 -0.000006146 10 1 0.000007795 0.000003759 -0.000034042 11 6 -0.000327408 0.000304754 0.000037378 12 1 0.000252752 -0.000208052 -0.000366674 13 1 -0.000306184 -0.000204025 0.000366149 14 6 -0.000326116 -0.000306231 0.000037144 15 1 -0.000307097 0.000202287 0.000366179 16 1 0.000251811 0.000209539 -0.000366614 ------------------------------------------------------------------- Cartesian Forces: Max 0.000366674 RMS 0.000182857 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000954 at pt 26 Maximum DWI gradient std dev = 0.552163173 at pt 93 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.821463 -1.503528 0.641977 2 1 0 0.211895 -1.116882 1.447096 3 1 0 0.851097 -2.582757 0.611322 4 6 0 1.471734 -0.730919 -0.231879 5 1 0 2.071277 -1.180293 -1.029615 6 6 0 1.468287 0.737343 -0.231991 7 1 0 2.065271 1.189404 -1.030128 8 6 0 0.814902 1.507025 0.642125 9 1 0 0.839465 2.586376 0.611302 10 1 0 0.207627 1.117646 1.447659 11 6 0 -2.185756 0.658981 -0.424973 12 1 0 -2.862439 1.255477 0.170735 13 1 0 -1.504926 1.254650 -1.019482 14 6 0 -2.182639 -0.668447 -0.425374 15 1 0 -1.499019 -1.260554 -1.020241 16 1 0 -2.856511 -1.268475 0.169973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081335 0.000000 3 H 1.080071 1.804408 0.000000 4 C 1.335440 2.134272 2.127319 0.000000 5 H 2.112045 3.097647 2.479601 1.094428 0.000000 6 C 2.490723 2.799286 3.480684 1.468265 2.162666 7 H 3.405125 3.858833 4.289263 2.162667 2.369704 8 C 3.010560 2.810068 4.090058 2.490723 3.405124 9 H 4.090059 3.847923 5.169147 3.480684 4.289261 10 H 2.810066 2.234531 3.847921 2.799286 3.858834 11 C 3.854633 3.522367 4.561278 3.917440 4.676628 12 H 4.626588 4.087630 5.358779 4.784655 5.631640 13 H 3.972415 3.828270 4.789161 3.663783 4.326462 14 C 3.295637 3.072626 3.734016 3.660025 4.326995 15 H 2.864723 3.005931 3.151709 3.118878 3.571210 16 H 3.715580 3.327032 3.958344 4.379972 5.072463 6 7 8 9 10 6 C 0.000000 7 H 1.094428 0.000000 8 C 1.335440 2.112045 0.000000 9 H 2.127319 2.479601 1.080071 0.000000 10 H 2.134272 3.097647 1.081334 1.804406 0.000000 11 C 3.659974 4.326522 3.295729 3.733723 3.073338 12 H 4.380164 5.072353 3.715955 3.958470 3.327887 13 H 3.118933 3.570809 2.864653 3.151051 3.006392 14 C 3.917001 4.675690 3.854541 4.560887 3.523031 15 H 3.663035 4.325107 3.972050 4.788456 3.828708 16 H 4.784220 5.630751 4.626619 5.358628 4.088398 11 12 13 14 15 11 C 0.000000 12 H 1.081007 0.000000 13 H 1.082494 1.805398 0.000000 14 C 1.327432 2.125785 2.123809 0.000000 15 H 2.123809 3.099637 2.515211 1.082494 0.000000 16 H 2.125785 2.523960 3.099637 1.081007 1.805397 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0649516 2.1198945 1.5780014 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.8882838761 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 1\IRC of TS-PM6.chk" B after Tr= 0.000018 0.000000 0.000006 Rot= 1.000000 0.000000 0.000005 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) = 0.717012138579E-01 A.U. after 9 cycles NFock= 8 Conv=0.45D-08 -V/T= 1.0034 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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000087100 0.000000176 -0.000078654 2 1 -0.000005990 -0.000000172 -0.000016712 3 1 0.000008148 -0.000000019 -0.000005917 4 6 0.000261845 0.000000334 0.000052884 5 1 0.000035548 0.000000115 0.000014750 6 6 0.000260862 0.000000817 0.000052052 7 1 0.000035223 0.000000040 0.000014477 8 6 0.000087746 0.000000249 -0.000078196 9 1 0.000008078 0.000000058 -0.000005983 10 1 -0.000005688 0.000000152 -0.000016466 11 6 -0.000330468 0.000000244 0.000029511 12 1 -0.000084255 -0.000001035 -0.000065669 13 1 0.000028350 -0.000001146 0.000070123 14 6 -0.000330554 -0.000001741 0.000029386 15 1 0.000028328 0.000001245 0.000070102 16 1 -0.000084273 0.000000684 -0.000065689 ------------------------------------------------------------------- Cartesian Forces: Max 0.000330554 RMS 0.000094422 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000272 Magnitude of corrector gradient = 0.0006574907 Magnitude of analytic gradient = 0.0006541724 Magnitude of difference = 0.0000090415 Angle between gradients (degrees)= 0.7348 Pt 60 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001213 at pt 96 Maximum DWI gradient std dev = 0.855034282 at pt 79 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26108 NET REACTION COORDINATE UP TO THIS POINT = 9.92438 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.825555 -1.503527 0.638506 2 1 0 0.208627 -1.116959 1.438133 3 1 0 0.855654 -2.582771 0.608221 4 6 0 1.483859 -0.730897 -0.229331 5 1 0 2.090865 -1.180245 -1.021488 6 6 0 1.480359 0.737374 -0.229487 7 1 0 2.084650 1.189441 -1.022171 8 6 0 0.819028 1.507043 0.638678 9 1 0 0.843977 2.586412 0.608158 10 1 0 0.204552 1.117713 1.438848 11 6 0 -2.201113 0.658939 -0.423871 12 1 0 -2.905415 1.255424 0.140614 13 1 0 -1.492848 1.254531 -0.987344 14 6 0 -2.198001 -0.668475 -0.424280 15 1 0 -1.486953 -1.260393 -0.988119 16 1 0 -2.899498 -1.268604 0.139837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081405 0.000000 3 H 1.080088 1.804439 0.000000 4 C 1.335464 2.134407 2.127339 0.000000 5 H 2.112132 3.097831 2.479672 1.094478 0.000000 6 C 2.490746 2.799430 3.480714 1.468275 2.162694 7 H 3.405179 3.859020 4.289311 2.162693 2.369694 8 C 3.010577 2.810179 4.090091 2.490746 3.405178 9 H 4.090093 3.848049 5.169196 3.480714 4.289310 10 H 2.810176 2.234676 3.848045 2.799429 3.859021 11 C 3.868543 3.525297 4.573589 3.943160 4.707528 12 H 4.666888 4.124199 5.394074 4.831983 5.678536 13 H 3.952880 3.794986 4.773487 3.657498 4.332701 14 C 3.311905 3.075968 3.749053 3.687547 4.360383 15 H 2.837731 2.963489 3.128065 3.111568 3.578871 16 H 3.765618 3.371796 4.005943 4.431618 5.124471 6 7 8 9 10 6 C 0.000000 7 H 1.094477 0.000000 8 C 1.335463 2.112129 0.000000 9 H 2.127339 2.479671 1.080088 0.000000 10 H 2.134405 3.097826 1.081402 1.804435 0.000000 11 C 3.687435 4.359720 3.312030 3.748708 3.076917 12 H 4.431745 5.124175 3.766013 4.006003 3.372872 13 H 3.111553 3.578259 2.837689 3.127344 2.964168 14 C 3.942676 4.706424 3.868491 4.573166 3.526184 15 H 3.656711 4.331189 3.952559 4.772761 3.795622 16 H 4.831511 5.677498 4.666958 5.393892 4.125174 11 12 13 14 15 11 C 0.000000 12 H 1.081887 0.000000 13 H 1.083454 1.807661 0.000000 14 C 1.327417 2.126247 2.124202 0.000000 15 H 2.124202 3.100873 2.514932 1.083454 0.000000 16 H 2.126248 2.524035 3.100873 1.081887 1.807661 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0770446 2.0949440 1.5623458 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.7458515346 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 1\IRC of TS-PM6.chk" B after Tr= -0.000404 -0.000001 -0.000048 Rot= 1.000000 0.000000 0.000316 0.000000 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) = 0.716360932089E-01 A.U. after 11 cycles NFock= 10 Conv=0.56D-08 -V/T= 1.0034 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=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.92D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.92D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.61D-07 Max=5.85D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.18D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.75D-08 Max=1.00D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.17D-09 Max=1.52D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000102167 0.000026151 -0.000091316 2 1 0.000008738 -0.000003436 -0.000030818 3 1 0.000007988 0.000001634 -0.000005352 4 6 0.000229854 -0.000022202 0.000069550 5 1 0.000020112 0.000004388 0.000030356 6 6 0.000228835 0.000022470 0.000068087 7 1 0.000020243 -0.000004019 0.000029348 8 6 0.000102809 -0.000025039 -0.000090450 9 1 0.000007956 -0.000001535 -0.000005500 10 1 0.000008551 0.000003262 -0.000029838 11 6 -0.000317342 0.000294330 0.000030222 12 1 0.000264533 -0.000201216 -0.000337855 13 1 -0.000315530 -0.000196583 0.000335764 14 6 -0.000316230 -0.000295758 0.000029939 15 1 -0.000316356 0.000194737 0.000335719 16 1 0.000263670 0.000202815 -0.000337856 ------------------------------------------------------------------- Cartesian Forces: Max 0.000337856 RMS 0.000176011 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000876 at pt 26 Maximum DWI gradient std dev = 0.579546296 at pt 99 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.825506 -1.503527 0.638615 2 1 0 0.209086 -1.116960 1.438589 3 1 0 0.855566 -2.582772 0.608301 4 6 0 1.483317 -0.730898 -0.229549 5 1 0 2.089851 -1.180249 -1.022018 6 6 0 1.479819 0.737373 -0.229703 7 1 0 2.083647 1.189441 -1.022694 8 6 0 0.818977 1.507043 0.638787 9 1 0 0.843892 2.586413 0.608240 10 1 0 0.205000 1.117716 1.439298 11 6 0 -2.200558 0.658940 -0.423775 12 1 0 -2.905735 1.255410 0.137953 13 1 0 -1.491444 1.254518 -0.984545 14 6 0 -2.197446 -0.668474 -0.424183 15 1 0 -1.485550 -1.260376 -0.985320 16 1 0 -2.899818 -1.268590 0.137176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081372 0.000000 3 H 1.080089 1.804416 0.000000 4 C 1.335432 2.134336 2.127322 0.000000 5 H 2.112056 3.097720 2.479610 1.094444 0.000000 6 C 2.490730 2.799378 3.480705 1.468276 2.162678 7 H 3.405135 3.858935 4.289279 2.162679 2.369698 8 C 3.010577 2.810168 4.090092 2.490730 3.405133 9 H 4.090094 3.848042 5.169198 3.480705 4.289277 10 H 2.810166 2.234680 3.848039 2.799378 3.858935 11 C 3.868074 3.525423 4.573158 3.942120 4.706179 12 H 4.667392 4.125761 5.394465 4.831589 5.677486 13 H 3.950913 3.793058 4.771835 3.655284 4.330724 14 C 3.311358 3.076110 3.748526 3.686434 4.358926 15 H 2.835007 2.961029 3.125570 3.108971 3.576486 16 H 3.766254 3.373714 4.006488 4.431192 5.123312 6 7 8 9 10 6 C 0.000000 7 H 1.094444 0.000000 8 C 1.335432 2.112056 0.000000 9 H 2.127322 2.479611 1.080089 0.000000 10 H 2.134336 3.097719 1.081370 1.804414 0.000000 11 C 3.686325 4.358274 3.311481 3.748183 3.077048 12 H 4.431322 5.123025 3.766647 4.006549 3.374778 13 H 3.108960 3.575887 2.834964 3.124852 2.961697 14 C 3.941638 4.705085 3.868021 4.572737 3.526299 15 H 3.654500 4.329222 3.950591 4.771112 3.793686 16 H 4.831118 5.676454 4.667460 5.394284 4.126726 11 12 13 14 15 11 C 0.000000 12 H 1.081013 0.000000 13 H 1.082598 1.805608 0.000000 14 C 1.327418 2.125794 2.123756 0.000000 15 H 2.123757 3.099653 2.514900 1.082598 0.000000 16 H 2.125794 2.524007 3.099652 1.081013 1.805608 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0771649 2.0959521 1.5628897 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.7597699329 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 1\IRC of TS-PM6.chk" B after Tr= 0.000018 0.000000 0.000006 Rot= 1.000000 0.000000 0.000004 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) = 0.716342705391E-01 A.U. after 9 cycles NFock= 8 Conv=0.52D-08 -V/T= 1.0034 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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000091992 0.000000118 -0.000067926 2 1 -0.000003823 -0.000000185 -0.000014643 3 1 0.000008412 -0.000000023 -0.000005153 4 6 0.000245741 0.000000292 0.000050005 5 1 0.000032503 0.000000103 0.000013402 6 6 0.000244515 0.000000782 0.000048955 7 1 0.000032100 0.000000037 0.000013058 8 6 0.000092755 0.000000336 -0.000067384 9 1 0.000008322 0.000000063 -0.000005239 10 1 -0.000003453 0.000000176 -0.000014338 11 6 -0.000320237 0.000000445 0.000021723 12 1 -0.000074822 -0.000001143 -0.000062839 13 1 0.000020638 -0.000001204 0.000065904 14 6 -0.000320393 -0.000001898 0.000021487 15 1 0.000020603 0.000001267 0.000065864 16 1 -0.000074853 0.000000834 -0.000062875 ------------------------------------------------------------------- Cartesian Forces: Max 0.000320393 RMS 0.000090041 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000282 Magnitude of corrector gradient = 0.0006270919 Magnitude of analytic gradient = 0.0006238218 Magnitude of difference = 0.0000093079 Angle between gradients (degrees)= 0.7983 Pt 61 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001178 at pt 96 Maximum DWI gradient std dev = 0.872555623 at pt 83 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26100 NET REACTION COORDINATE UP TO THIS POINT = 10.18537 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.830209 -1.503524 0.635486 2 1 0 0.207013 -1.117043 1.430315 3 1 0 0.860683 -2.582784 0.605495 4 6 0 1.495493 -0.730877 -0.226977 5 1 0 2.108944 -1.180207 -1.014180 6 6 0 1.491925 0.737405 -0.227192 7 1 0 2.102460 1.189479 -1.015087 8 6 0 0.823724 1.507064 0.635687 9 1 0 0.848946 2.586450 0.605374 10 1 0 0.203183 1.117795 1.431228 11 6 0 -2.216565 0.658897 -0.423023 12 1 0 -2.946703 1.255354 0.107536 13 1 0 -1.482678 1.254411 -0.952843 14 6 0 -2.213463 -0.668503 -0.423447 15 1 0 -1.476806 -1.260243 -0.953650 16 1 0 -2.940806 -1.268705 0.106730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081431 0.000000 3 H 1.080107 1.804442 0.000000 4 C 1.335451 2.134461 2.127335 0.000000 5 H 2.112131 3.097885 2.479663 1.094490 0.000000 6 C 2.490752 2.799519 3.480731 1.468286 2.162706 7 H 3.405185 3.859114 4.289320 2.162705 2.369695 8 C 3.010595 2.810285 4.090127 2.490752 3.405184 9 H 4.090129 3.848178 5.169248 3.480732 4.289319 10 H 2.810282 2.234842 3.848173 2.799518 3.859114 11 C 3.883212 3.530234 4.586480 3.968536 4.737278 12 H 4.706931 4.162203 5.429130 4.877511 5.722741 13 H 3.934265 3.762751 4.758553 3.652089 4.339456 14 C 3.329044 3.081610 3.764780 3.714681 4.392495 15 H 2.811913 2.922163 3.105464 3.105293 3.587154 16 H 3.815137 3.418134 4.053010 4.481224 5.173418 6 7 8 9 10 6 C 0.000000 7 H 1.094488 0.000000 8 C 1.335450 2.112128 0.000000 9 H 2.127335 2.479661 1.080107 0.000000 10 H 2.134457 3.097878 1.081427 1.804437 0.000000 11 C 3.714486 4.391587 3.329205 3.764362 3.082858 12 H 4.481264 5.172878 3.815549 4.052976 3.419483 13 H 3.105177 3.586267 2.811895 3.104649 2.923113 14 C 3.967996 4.735962 3.883215 4.586017 3.531411 15 H 3.651260 4.337748 3.934007 4.757807 3.763651 16 H 4.876995 5.721510 4.707055 5.428913 4.163454 11 12 13 14 15 11 C 0.000000 12 H 1.081829 0.000000 13 H 1.083483 1.807698 0.000000 14 C 1.327404 2.126219 2.124125 0.000000 15 H 2.124125 3.100796 2.514660 1.083483 0.000000 16 H 2.126220 2.524066 3.100797 1.081830 1.807698 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0887059 2.0702474 1.5468869 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.6091508460 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 1\IRC of TS-PM6.chk" B after Tr= -0.000407 -0.000001 -0.000052 Rot= 1.000000 0.000000 0.000295 0.000000 Ang= -0.03 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) = 0.715737993524E-01 A.U. after 11 cycles NFock= 10 Conv=0.45D-08 -V/T= 1.0034 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=1.53D-02 Max=1.24D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.93D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.93D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.56D-07 Max=5.83D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.15D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.75D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.16D-09 Max=1.52D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000106288 0.000022656 -0.000075856 2 1 0.000009322 -0.000002867 -0.000025923 3 1 0.000008356 0.000001419 -0.000004442 4 6 0.000213749 -0.000019180 0.000063298 5 1 0.000018353 0.000003772 0.000026367 6 6 0.000212503 0.000019200 0.000061455 7 1 0.000018508 -0.000003344 0.000025113 8 6 0.000107011 -0.000021368 -0.000074809 9 1 0.000008310 -0.000001307 -0.000004632 10 1 0.000009098 0.000002650 -0.000024718 11 6 -0.000306834 0.000272577 0.000020578 12 1 0.000260863 -0.000186451 -0.000297833 13 1 -0.000309488 -0.000181689 0.000294634 14 6 -0.000306032 -0.000273962 0.000020217 15 1 -0.000310155 0.000179766 0.000294480 16 1 0.000260148 0.000188129 -0.000297929 ------------------------------------------------------------------- Cartesian Forces: Max 0.000310155 RMS 0.000163954 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000781 at pt 120 Maximum DWI gradient std dev = 0.587489449 at pt 109 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.830150 -1.503525 0.635581 2 1 0 0.207429 -1.117047 1.430746 3 1 0 0.860587 -2.582787 0.605558 4 6 0 1.494977 -0.730879 -0.227193 5 1 0 2.107989 -1.180210 -1.014695 6 6 0 1.491411 0.737404 -0.227406 7 1 0 2.101519 1.189478 -1.015594 8 6 0 0.823662 1.507065 0.635781 9 1 0 0.848853 2.586453 0.605439 10 1 0 0.203587 1.117801 1.431651 11 6 0 -2.216024 0.658898 -0.422914 12 1 0 -2.947000 1.255341 0.104848 13 1 0 -1.481327 1.254402 -0.949997 14 6 0 -2.212923 -0.668502 -0.423338 15 1 0 -1.475455 -1.260230 -0.950804 16 1 0 -2.941103 -1.268691 0.104042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081403 0.000000 3 H 1.080108 1.804423 0.000000 4 C 1.335424 2.134400 2.127320 0.000000 5 H 2.112065 3.097789 2.479608 1.094460 0.000000 6 C 2.490739 2.799476 3.480724 1.468287 2.162692 7 H 3.405147 3.859043 4.289293 2.162693 2.369698 8 C 3.010597 2.810280 4.090130 2.490738 3.405145 9 H 4.090132 3.848176 5.169253 3.480724 4.289290 10 H 2.810277 2.234851 3.848172 2.799476 3.859043 11 C 3.882739 3.530321 4.586046 3.967533 4.735992 12 H 4.707428 4.163731 5.429517 4.877138 5.721731 13 H 3.932321 3.760798 4.756924 3.649954 4.337593 14 C 3.328493 3.081708 3.764249 3.713608 4.391108 15 H 2.809203 2.919654 3.102984 3.102787 3.584907 16 H 3.815761 3.420000 4.053543 4.480822 5.172305 6 7 8 9 10 6 C 0.000000 7 H 1.094460 0.000000 8 C 1.335424 2.112065 0.000000 9 H 2.127320 2.479608 1.080108 0.000000 10 H 2.134400 3.097788 1.081401 1.804420 0.000000 11 C 3.713417 4.390212 3.328651 3.763834 3.082941 12 H 4.480865 5.171777 3.816170 4.053511 3.421334 13 H 3.102676 3.584034 2.809183 3.102173 2.920590 14 C 3.966996 4.734688 3.882741 4.585584 3.531485 15 H 3.649129 4.335898 3.932062 4.756182 3.761689 16 H 4.876624 5.720509 4.707550 5.429300 4.164969 11 12 13 14 15 11 C 0.000000 12 H 1.081019 0.000000 13 H 1.082691 1.805795 0.000000 14 C 1.327405 2.125799 2.123714 0.000000 15 H 2.123715 3.099669 2.514639 1.082692 0.000000 16 H 2.125800 2.524039 3.099668 1.081019 1.805795 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0888285 2.0712117 1.5474073 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.6224392615 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 1\IRC of TS-PM6.chk" B after Tr= 0.000017 0.000000 0.000006 Rot= 1.000000 0.000000 0.000004 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) = 0.715722449277E-01 A.U. after 9 cycles NFock= 8 Conv=0.54D-08 -V/T= 1.0034 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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000098142 0.000000143 -0.000054748 2 1 -0.000001379 -0.000000175 -0.000012166 3 1 0.000008795 -0.000000018 -0.000004169 4 6 0.000227778 0.000000270 0.000046352 5 1 0.000029095 0.000000085 0.000011755 6 6 0.000226240 0.000000718 0.000045018 7 1 0.000028592 0.000000038 0.000011323 8 6 0.000099059 0.000000354 -0.000054108 9 1 0.000008680 0.000000062 -0.000004282 10 1 -0.000000920 0.000000178 -0.000011786 11 6 -0.000309517 0.000000552 0.000012203 12 1 -0.000065086 -0.000001175 -0.000057836 13 1 0.000012745 -0.000001186 0.000059308 14 6 -0.000309781 -0.000001968 0.000011799 15 1 0.000012693 0.000001211 0.000059238 16 1 -0.000065134 0.000000909 -0.000057900 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309781 RMS 0.000085344 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000258 Magnitude of corrector gradient = 0.0005940738 Magnitude of analytic gradient = 0.0005912782 Magnitude of difference = 0.0000087766 Angle between gradients (degrees)= 0.8043 Pt 62 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001021 at pt 96 Maximum DWI gradient std dev = 0.869037246 at pt 91 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26093 NET REACTION COORDINATE UP TO THIS POINT = 10.44631 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.835595 -1.503517 0.632915 2 1 0 0.206816 -1.117126 1.423405 3 1 0 0.866399 -2.582794 0.603175 4 6 0 1.507167 -0.730858 -0.224630 5 1 0 2.126407 -1.180174 -1.007310 6 6 0 1.503503 0.737436 -0.224927 7 1 0 2.119553 1.189519 -1.008528 8 6 0 0.829166 1.507084 0.633154 9 1 0 0.854578 2.586489 0.602970 10 1 0 0.203323 1.117885 1.424589 11 6 0 -2.232774 0.658853 -0.422601 12 1 0 -2.985904 1.255279 0.074659 13 1 0 -1.476098 1.254308 -0.919404 14 6 0 -2.229691 -0.668535 -0.423053 15 1 0 -1.470264 -1.260129 -0.920267 16 1 0 -2.980042 -1.268793 0.073800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081451 0.000000 3 H 1.080125 1.804442 0.000000 4 C 1.335438 2.134510 2.127325 0.000000 5 H 2.112128 3.097931 2.479641 1.094500 0.000000 6 C 2.490756 2.799606 3.480744 1.468299 2.162721 7 H 3.405191 3.859205 4.289326 2.162720 2.369703 8 C 3.010608 2.810390 4.090157 2.490756 3.405189 9 H 4.090160 3.848307 5.169296 3.480744 4.289324 10 H 2.810385 2.235014 3.848300 2.799604 3.859205 11 C 3.899340 3.537434 4.600583 3.994702 4.767217 12 H 4.746205 4.200105 5.463549 4.921585 5.765224 13 H 3.919084 3.734254 4.746461 3.650132 4.348848 14 C 3.347872 3.089856 3.781971 3.742641 4.424785 15 H 2.790806 2.885454 3.087120 3.103084 3.598612 16 H 3.863520 3.464174 4.099018 4.529180 5.220390 6 7 8 9 10 6 C 0.000000 7 H 1.094498 0.000000 8 C 1.335437 2.112124 0.000000 9 H 2.127325 2.479640 1.080126 0.000000 10 H 2.134505 3.097923 1.081446 1.804436 0.000000 11 C 3.742328 4.423535 3.348073 3.781444 3.091503 12 H 4.529093 5.219512 3.863946 4.098845 3.465884 13 H 3.102818 3.597339 2.790802 3.086159 2.886758 14 C 3.994089 4.765613 3.899423 4.600067 3.539016 15 H 3.649254 4.346878 3.918924 4.745694 3.735531 16 H 4.921013 5.763731 4.746413 5.463289 4.201746 11 12 13 14 15 11 C 0.000000 12 H 1.081756 0.000000 13 H 1.083484 1.807671 0.000000 14 C 1.327392 2.126178 2.124050 0.000000 15 H 2.124050 3.100697 2.514444 1.083483 0.000000 16 H 2.126180 2.524079 3.100699 1.081757 1.807671 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0995177 2.0446331 1.5310219 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.4616220417 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 1\IRC of TS-PM6.chk" B after Tr= -0.000408 -0.000001 -0.000056 Rot= 1.000000 0.000000 0.000270 0.000000 Ang= -0.03 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) = 0.715168127272E-01 A.U. after 11 cycles NFock= 10 Conv=0.42D-08 -V/T= 1.0034 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=1.53D-02 Max=1.28D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.94D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.93D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.52D-07 Max=5.80D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.12D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.74D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=1.51D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000108783 0.000018601 -0.000059215 2 1 0.000009511 -0.000002269 -0.000020779 3 1 0.000008635 0.000001183 -0.000003440 4 6 0.000196275 -0.000015616 0.000055821 5 1 0.000016710 0.000003086 0.000021927 6 6 0.000194712 0.000015349 0.000053479 7 1 0.000016880 -0.000002585 0.000020367 8 6 0.000109638 -0.000017103 -0.000057937 9 1 0.000008569 -0.000001058 -0.000003684 10 1 0.000009258 0.000002000 -0.000019296 11 6 -0.000293109 0.000245357 0.000010555 12 1 0.000246835 -0.000167722 -0.000254624 13 1 -0.000292927 -0.000163384 0.000250955 14 6 -0.000292742 -0.000246698 0.000010073 15 1 -0.000293365 0.000161367 0.000250654 16 1 0.000246337 0.000169494 -0.000254855 ------------------------------------------------------------------- Cartesian Forces: Max 0.000293365 RMS 0.000149195 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000675 at pt 128 Maximum DWI gradient std dev = 0.573465508 at pt 121 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.835529 -1.503519 0.632991 2 1 0 0.207173 -1.117131 1.423788 3 1 0 0.866297 -2.582797 0.603217 4 6 0 1.506699 -0.730859 -0.224833 5 1 0 2.125551 -1.180177 -1.007785 6 6 0 1.503039 0.737436 -0.225127 7 1 0 2.118715 1.189518 -1.008992 8 6 0 0.829097 1.507086 0.633229 9 1 0 0.854480 2.586492 0.603015 10 1 0 0.203663 1.117892 1.424962 11 6 0 -2.232272 0.658855 -0.422486 12 1 0 -2.986179 1.255268 0.072018 13 1 0 -1.474845 1.254303 -0.916589 14 6 0 -2.229189 -0.668534 -0.422937 15 1 0 -1.469010 -1.260122 -0.917452 16 1 0 -2.980317 -1.268779 0.071159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081428 0.000000 3 H 1.080127 1.804427 0.000000 4 C 1.335416 2.134461 2.127312 0.000000 5 H 2.112073 3.097853 2.479595 1.094476 0.000000 6 C 2.490746 2.799573 3.480739 1.468299 2.162709 7 H 3.405161 3.859150 4.289304 2.162710 2.369705 8 C 3.010613 2.810390 4.090163 2.490746 3.405158 9 H 4.090165 3.848311 5.169303 3.480738 4.289300 10 H 2.810386 2.235026 3.848305 2.799572 3.859149 11 C 3.898884 3.537477 4.600164 3.993779 4.766051 12 H 4.746689 4.201555 5.463927 4.921258 5.764300 13 H 3.917219 3.732325 4.744902 3.648150 4.347167 14 C 3.347340 3.089902 3.781459 3.741656 4.423527 15 H 2.788193 2.882958 3.084731 3.100756 3.596585 16 H 3.864122 3.465934 4.099533 4.528828 5.219374 6 7 8 9 10 6 C 0.000000 7 H 1.094476 0.000000 8 C 1.335416 2.112073 0.000000 9 H 2.127313 2.479596 1.080127 0.000000 10 H 2.134460 3.097852 1.081426 1.804424 0.000000 11 C 3.741347 4.422293 3.347538 3.780936 3.091531 12 H 4.528745 5.218510 3.864544 4.099363 3.467626 13 H 3.100495 3.595331 2.788187 3.083777 2.884244 14 C 3.993170 4.764460 3.898965 4.599650 3.539043 15 H 3.647277 4.345214 3.917059 4.744140 3.733590 16 H 4.920688 5.762818 4.746893 5.463667 4.203179 11 12 13 14 15 11 C 0.000000 12 H 1.081027 0.000000 13 H 1.082771 1.805956 0.000000 14 C 1.327392 2.125801 2.123682 0.000000 15 H 2.123683 3.099684 2.514431 1.082771 0.000000 16 H 2.125801 2.524055 3.099683 1.081027 1.805956 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0996477 2.0455139 1.5314961 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.4738547145 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 1\IRC of TS-PM6.chk" B after Tr= 0.000016 0.000000 0.000006 Rot= 1.000000 0.000000 0.000004 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) = 0.715155531408E-01 A.U. after 9 cycles NFock= 8 Conv=0.50D-08 -V/T= 1.0034 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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000102900 0.000000226 -0.000041139 2 1 0.000000920 -0.000000147 -0.000009611 3 1 0.000009090 -0.000000008 -0.000003118 4 6 0.000207929 0.000000259 0.000041926 5 1 0.000025526 0.000000065 0.000009974 6 6 0.000205970 0.000000637 0.000040211 7 1 0.000024886 0.000000040 0.000009423 8 6 0.000104041 0.000000320 -0.000040365 9 1 0.000008940 0.000000055 -0.000003268 10 1 0.000001500 0.000000166 -0.000009132 11 6 -0.000295636 0.000000545 0.000002976 12 1 -0.000055909 -0.000001117 -0.000051744 13 1 0.000005977 -0.000001095 0.000051746 14 6 -0.000296052 -0.000001925 0.000002331 15 1 0.000005900 0.000001085 0.000051636 16 1 -0.000055982 0.000000893 -0.000051847 ------------------------------------------------------------------- Cartesian Forces: Max 0.000296052 RMS 0.000080065 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000212 Magnitude of corrector gradient = 0.0005568120 Magnitude of analytic gradient = 0.0005547064 Magnitude of difference = 0.0000076917 Angle between gradients (degrees)= 0.7627 Pt 63 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000833 at pt 120 Maximum DWI gradient std dev = 0.854454825 at pt 105 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26092 NET REACTION COORDINATE UP TO THIS POINT = 10.70723 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.841730 -1.503502 0.630848 2 1 0 0.208089 -1.117198 1.417506 3 1 0 0.872833 -2.582794 0.601331 4 6 0 1.518823 -0.730839 -0.222319 5 1 0 2.143147 -1.180149 -1.000967 6 6 0 1.515025 0.737468 -0.222734 7 1 0 2.135768 1.189559 -1.002629 8 6 0 0.835379 1.507103 0.631140 9 1 0 0.860890 2.586525 0.601003 10 1 0 0.205071 1.117977 1.419075 11 6 0 -2.249701 0.658808 -0.422630 12 1 0 -3.023135 1.255203 0.042296 13 1 0 -1.472890 1.254220 -0.887346 14 6 0 -2.246650 -0.668570 -0.423129 15 1 0 -1.467118 -1.260053 -0.888304 16 1 0 -3.017332 -1.268867 0.041347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081463 0.000000 3 H 1.080144 1.804439 0.000000 4 C 1.335425 2.134555 2.127309 0.000000 5 H 2.112124 3.097971 2.479611 1.094510 0.000000 6 C 2.490758 2.799688 3.480752 1.468311 2.162739 7 H 3.405197 3.859292 4.289329 2.162737 2.369720 8 C 3.010612 2.810484 4.090178 2.490757 3.405195 9 H 4.090181 3.848427 5.169333 3.480752 4.289327 10 H 2.810479 2.235178 3.848418 2.799685 3.859291 11 C 3.916931 3.546975 4.615918 4.021569 4.797224 12 H 4.784771 4.237960 5.497391 4.964249 5.806015 13 H 3.907354 3.709671 4.737220 3.651447 4.360595 14 C 3.368393 3.100798 3.800650 3.771337 4.457121 15 H 2.774504 2.853680 3.073114 3.104746 3.612907 16 H 3.910873 3.510009 4.144076 4.575554 5.265438 6 7 8 9 10 6 C 0.000000 7 H 1.094507 0.000000 8 C 1.335424 2.112119 0.000000 9 H 2.127310 2.479610 1.080144 0.000000 10 H 2.134549 3.097961 1.081457 1.804431 0.000000 11 C 3.770850 4.455383 3.368643 3.799960 3.103001 12 H 4.575280 5.264073 3.911307 4.143697 3.512216 13 H 3.104252 3.611078 2.774501 3.071929 2.855467 14 C 4.020857 4.795211 3.917134 4.615332 3.549140 15 H 3.650513 4.358263 3.907346 4.736435 3.711501 16 H 4.963605 5.804153 4.785108 5.497079 4.240170 11 12 13 14 15 11 C 0.000000 12 H 1.081685 0.000000 13 H 1.083472 1.807621 0.000000 14 C 1.327381 2.126135 2.123987 0.000000 15 H 2.123986 3.100599 2.514280 1.083471 0.000000 16 H 2.126138 2.524078 3.100604 1.081687 1.807620 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1093182 2.0182158 1.5148220 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.3032190597 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 1\IRC of TS-PM6.chk" B after Tr= -0.000407 -0.000001 -0.000057 Rot= 1.000000 0.000000 0.000244 0.000000 Ang= 0.03 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) = 0.714652628180E-01 A.U. after 11 cycles NFock= 10 Conv=0.42D-08 -V/T= 1.0034 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=1.53D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.95D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.94D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.47D-07 Max=5.78D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.09D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.73D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.14D-09 Max=1.50D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000108261 0.000014553 -0.000043543 2 1 0.000009309 -0.000001724 -0.000015998 3 1 0.000008691 0.000000951 -0.000002473 4 6 0.000177558 -0.000012051 0.000047785 5 1 0.000015106 0.000002431 0.000017594 6 6 0.000175529 0.000011436 0.000044750 7 1 0.000015272 -0.000001839 0.000015628 8 6 0.000109338 -0.000012789 -0.000041940 9 1 0.000008597 -0.000000808 -0.000002790 10 1 0.000009043 0.000001390 -0.000014145 11 6 -0.000274822 0.000218675 0.000001967 12 1 0.000229371 -0.000149186 -0.000214932 13 1 -0.000272621 -0.000145697 0.000211319 14 6 -0.000275034 -0.000219976 0.000001300 15 1 -0.000272761 0.000143506 0.000210825 16 1 0.000229163 0.000151129 -0.000215345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000275034 RMS 0.000134338 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000517 at pt 128 Maximum DWI gradient std dev = 0.540040178 at pt 125 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.841661 -1.503506 0.630907 2 1 0 0.208388 -1.117205 1.417839 3 1 0 0.872729 -2.582799 0.601355 4 6 0 1.518410 -0.730840 -0.222505 5 1 0 2.142400 -1.180151 -1.001394 6 6 0 1.514617 0.737467 -0.222916 7 1 0 2.135043 1.189558 -1.003042 8 6 0 0.835307 1.507106 0.631196 9 1 0 0.860792 2.586529 0.601031 10 1 0 0.205349 1.117986 1.419394 11 6 0 -2.249248 0.658809 -0.422513 12 1 0 -3.023378 1.255195 0.039750 13 1 0 -1.471763 1.254217 -0.884619 14 6 0 -2.246196 -0.668569 -0.423012 15 1 0 -1.465991 -1.260049 -0.885578 16 1 0 -3.017574 -1.268855 0.038800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081446 0.000000 3 H 1.080145 1.804428 0.000000 4 C 1.335407 2.134517 2.127299 0.000000 5 H 2.112081 3.097911 2.479575 1.094492 0.000000 6 C 2.490751 2.799664 3.480748 1.468312 2.162729 7 H 3.405175 3.859252 4.289313 2.162730 2.369721 8 C 3.010619 2.810489 4.090185 2.490750 3.405171 9 H 4.090188 3.848435 5.169342 3.480748 4.289308 10 H 2.810485 2.235194 3.848427 2.799664 3.859250 11 C 3.916506 3.546984 4.615525 4.020742 4.796191 12 H 4.785229 4.239306 5.497749 4.963964 5.805182 13 H 3.905609 3.707811 4.735763 3.649655 4.359123 14 C 3.367896 3.100804 3.800171 3.770456 4.456008 15 H 2.772049 2.851259 3.070871 3.102640 3.611133 16 H 3.911438 3.511634 4.144560 4.575248 5.264523 6 7 8 9 10 6 C 0.000000 7 H 1.094492 0.000000 8 C 1.335408 2.112081 0.000000 9 H 2.127300 2.479576 1.080145 0.000000 10 H 2.134516 3.097909 1.081443 1.804423 0.000000 11 C 3.769974 4.454291 3.368143 3.799486 3.102984 12 H 4.574979 5.263176 3.911868 4.144184 3.513818 13 H 3.102152 3.609329 2.772043 3.069695 2.853023 14 C 4.020036 4.794197 3.916704 4.614943 3.549128 15 H 3.648728 4.356813 3.905601 4.734985 3.709626 16 H 4.963324 5.803335 4.785560 5.497437 4.241495 11 12 13 14 15 11 C 0.000000 12 H 1.081036 0.000000 13 H 1.082836 1.806091 0.000000 14 C 1.327381 2.125800 2.123660 0.000000 15 H 2.123661 3.099699 2.514273 1.082837 0.000000 16 H 2.125800 2.524057 3.099698 1.081036 1.806090 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1094518 2.0189985 1.5152424 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.3142455244 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 1\IRC of TS-PM6.chk" B after Tr= 0.000014 0.000000 0.000005 Rot= 1.000000 0.000000 0.000005 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) = 0.714642542090E-01 A.U. after 9 cycles NFock= 8 Conv=0.57D-08 -V/T= 1.0034 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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000104552 0.000000329 -0.000028755 2 1 0.000002772 -0.000000112 -0.000007260 3 1 0.000009159 0.000000005 -0.000002134 4 6 0.000186706 0.000000246 0.000036969 5 1 0.000022005 0.000000045 0.000008230 6 6 0.000184153 0.000000554 0.000034713 7 1 0.000021171 0.000000040 0.000007509 8 6 0.000106033 0.000000274 -0.000027785 9 1 0.000008965 0.000000047 -0.000002335 10 1 0.000003528 0.000000147 -0.000006640 11 6 -0.000277331 0.000000469 -0.000004477 12 1 -0.000047743 -0.000001009 -0.000045655 13 1 0.000000977 -0.000000976 0.000044529 14 6 -0.000277962 -0.000001816 -0.000005460 15 1 0.000000865 0.000000932 0.000044363 16 1 -0.000047850 0.000000824 -0.000045812 ------------------------------------------------------------------- Cartesian Forces: Max 0.000277962 RMS 0.000074078 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000164 Magnitude of corrector gradient = 0.0005147003 Magnitude of analytic gradient = 0.0005132262 Magnitude of difference = 0.0000065112 Angle between gradients (degrees)= 0.7070 Pt 64 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000691 at pt 128 Maximum DWI gradient std dev = 0.847375383 at pt 105 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26096 NET REACTION COORDINATE UP TO THIS POINT = 10.96819 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.848547 -1.503478 0.629290 2 1 0 0.210738 -1.117256 1.412623 3 1 0 0.879940 -2.582785 0.599991 4 6 0 1.530385 -0.730819 -0.220074 5 1 0 2.159105 -1.180131 -0.995190 6 6 0 1.526389 0.737498 -0.220663 7 1 0 2.150951 1.189599 -0.997511 8 6 0 0.842312 1.507121 0.629656 9 1 0 0.867819 2.586559 0.599477 10 1 0 0.208422 1.118071 1.414757 11 6 0 -2.267201 0.658760 -0.423074 12 1 0 -3.058623 1.255128 0.010423 13 1 0 -1.472519 1.254139 -0.856548 14 6 0 -2.264201 -0.668609 -0.423652 15 1 0 -1.466850 -1.260010 -0.857665 16 1 0 -3.052919 -1.268932 0.009323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081470 0.000000 3 H 1.080161 1.804433 0.000000 4 C 1.335412 2.134597 2.127290 0.000000 5 H 2.112121 3.098008 2.479577 1.094520 0.000000 6 C 2.490756 2.799764 3.480754 1.468323 2.162759 7 H 3.405203 3.859373 4.289332 2.162757 2.369746 8 C 3.010605 2.810565 4.090186 2.490755 3.405201 9 H 4.090191 3.848533 5.169358 3.480755 4.289328 10 H 2.810558 2.235330 3.848522 2.799760 3.859371 11 C 3.935813 3.558679 4.632361 4.048926 4.827113 12 H 4.822747 4.275874 5.530773 5.005609 5.845206 13 H 3.898656 3.688632 4.730492 3.655488 4.374196 14 C 3.390412 3.114244 3.820673 3.800553 4.489315 15 H 2.762495 2.826462 3.062992 3.109660 3.629442 16 H 3.957374 3.555800 4.188374 4.620483 5.308684 6 7 8 9 10 6 C 0.000000 7 H 1.094517 0.000000 8 C 1.335411 2.112115 0.000000 9 H 2.127291 2.479575 1.080161 0.000000 10 H 2.134589 3.097995 1.081462 1.804423 0.000000 11 C 3.799801 4.486852 3.390727 3.819734 3.117258 12 H 4.619921 5.306589 3.957808 4.187677 3.558725 13 H 3.108812 3.626785 2.762470 3.061459 2.828940 14 C 4.048075 4.824502 3.936202 4.631680 3.561719 15 H 3.654489 4.371342 3.898893 4.729697 3.691302 16 H 5.004869 5.842804 4.823288 5.530396 4.278945 11 12 13 14 15 11 C 0.000000 12 H 1.081630 0.000000 13 H 1.083465 1.807586 0.000000 14 C 1.327372 2.126098 2.123940 0.000000 15 H 2.123937 3.100522 2.514156 1.083462 0.000000 16 H 2.126103 2.524067 3.100530 1.081633 1.807584 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1180653 1.9912790 1.4984346 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.1356977830 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 1\IRC of TS-PM6.chk" B after Tr= -0.000401 -0.000001 -0.000055 Rot= 1.000000 0.000000 0.000220 0.000000 Ang= 0.03 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) = 0.714190498302E-01 A.U. after 11 cycles NFock= 10 Conv=0.48D-08 -V/T= 1.0034 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=1.53D-02 Max=1.35D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.96D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.94D-06 Max=3.11D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.43D-07 Max=5.76D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.23D-07 Max=9.05D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.73D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.14D-09 Max=1.48D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000104453 0.000010931 -0.000030114 2 1 0.000008811 -0.000001279 -0.000011942 3 1 0.000008490 0.000000741 -0.000001613 4 6 0.000158067 -0.000008882 0.000039870 5 1 0.000013487 0.000001881 0.000013765 6 6 0.000155318 0.000007837 0.000035826 7 1 0.000013611 -0.000001168 0.000011238 8 6 0.000105913 -0.000008810 -0.000028028 9 1 0.000008353 -0.000000577 -0.000002033 10 1 0.000008565 0.000000864 -0.000009577 11 6 -0.000252197 0.000197160 -0.000004279 12 1 0.000214961 -0.000134076 -0.000182606 13 1 -0.000255023 -0.000131680 0.000179376 14 6 -0.000253197 -0.000198437 -0.000005226 15 1 -0.000254756 0.000129138 0.000178614 16 1 0.000215145 0.000136359 -0.000183270 ------------------------------------------------------------------- Cartesian Forces: Max 0.000255023 RMS 0.000121398 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000431 at pt 36 Maximum DWI gradient std dev = 0.579468419 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.848477 -1.503482 0.629337 2 1 0 0.210993 -1.117265 1.412918 3 1 0 0.879838 -2.582790 0.600003 4 6 0 1.530016 -0.730820 -0.220244 5 1 0 2.158443 -1.180132 -0.995579 6 6 0 1.526027 0.737498 -0.220829 7 1 0 2.150318 1.189598 -0.997881 8 6 0 0.842238 1.507125 0.629700 9 1 0 0.867724 2.586563 0.599494 10 1 0 0.208649 1.118081 1.415034 11 6 0 -2.266788 0.658761 -0.422959 12 1 0 -3.058820 1.255122 0.007969 13 1 0 -1.471517 1.254137 -0.853912 14 6 0 -2.263788 -0.668608 -0.423538 15 1 0 -1.465848 -1.260010 -0.855031 16 1 0 -3.053115 -1.268920 0.006868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081457 0.000000 3 H 1.080162 1.804425 0.000000 4 C 1.335399 2.134569 2.127283 0.000000 5 H 2.112088 3.097963 2.479548 1.094507 0.000000 6 C 2.490752 2.799748 3.480752 1.468323 2.162751 7 H 3.405189 3.859346 4.289320 2.162753 2.369745 8 C 3.010613 2.810574 4.090196 2.490751 3.405184 9 H 4.090200 3.848546 5.169368 3.480752 4.289313 10 H 2.810569 2.235349 3.848535 2.799748 3.859344 11 C 3.935416 3.558667 4.631993 4.048179 4.826188 12 H 4.823170 4.277123 5.531103 5.005344 5.844434 13 H 3.897033 3.686856 4.729138 3.653873 4.372910 14 C 3.389949 3.114226 3.820224 3.799757 4.488319 15 H 2.760204 2.824139 3.060900 3.107764 3.627894 16 H 3.957892 3.557299 4.188816 4.620198 5.307836 6 7 8 9 10 6 C 0.000000 7 H 1.094506 0.000000 8 C 1.335400 2.112088 0.000000 9 H 2.127284 2.479550 1.080162 0.000000 10 H 2.134567 3.097960 1.081453 1.804419 0.000000 11 C 3.799014 4.485884 3.390259 3.819293 3.117208 12 H 4.619644 5.305766 3.958321 4.188124 3.560192 13 H 3.106925 3.625270 2.760175 3.059379 2.826586 14 C 4.047335 4.823602 3.935800 4.631318 3.561678 15 H 3.652884 4.370085 3.897270 4.728353 3.689505 16 H 5.004608 5.842050 4.823703 5.530726 4.280165 11 12 13 14 15 11 C 0.000000 12 H 1.081046 0.000000 13 H 1.082890 1.806204 0.000000 14 C 1.327373 2.125797 2.123644 0.000000 15 H 2.123646 3.099713 2.514153 1.082890 0.000000 16 H 2.125797 2.524049 3.099711 1.081046 1.806203 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1181950 1.9919780 1.4988101 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.1456786618 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 1\IRC of TS-PM6.chk" B after Tr= 0.000012 0.000000 0.000005 Rot= 1.000000 0.000000 0.000005 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) = 0.714182182510E-01 A.U. after 9 cycles NFock= 8 Conv=0.52D-08 -V/T= 1.0034 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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000102666 0.000000422 -0.000018411 2 1 0.000004062 -0.000000079 -0.000005264 3 1 0.000008973 0.000000016 -0.000001283 4 6 0.000164902 0.000000232 0.000031834 5 1 0.000018692 0.000000029 0.000006644 6 6 0.000161463 0.000000473 0.000028775 7 1 0.000017567 0.000000037 0.000005671 8 6 0.000104679 0.000000254 -0.000017132 9 1 0.000008713 0.000000041 -0.000001559 10 1 0.000005084 0.000000134 -0.000004430 11 6 -0.000254867 0.000000388 -0.000009601 12 1 -0.000040606 -0.000000906 -0.000040216 13 1 -0.000002296 -0.000000881 0.000038366 14 6 -0.000255811 -0.000001721 -0.000011063 15 1 -0.000002459 0.000000801 0.000038120 16 1 -0.000040762 0.000000759 -0.000040452 ------------------------------------------------------------------- Cartesian Forces: Max 0.000255811 RMS 0.000067444 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000129 Magnitude of corrector gradient = 0.0004683038 Magnitude of analytic gradient = 0.0004672660 Magnitude of difference = 0.0000056004 Angle between gradients (degrees)= 0.6741 Pt 65 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000537 at pt 128 Maximum DWI gradient std dev = 0.859973377 at pt 119 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26102 NET REACTION COORDINATE UP TO THIS POINT = 11.22922 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.855944 -1.503444 0.628218 2 1 0 0.214589 -1.117299 1.408690 3 1 0 0.887661 -2.582765 0.599165 4 6 0 1.541783 -0.730800 -0.217914 5 1 0 2.174277 -1.180122 -0.989963 6 6 0 1.537479 0.737528 -0.218777 7 1 0 2.164920 1.189636 -0.993310 8 6 0 0.849892 1.507140 0.628697 9 1 0 0.875267 2.586594 0.598359 10 1 0 0.213367 1.118173 1.411704 11 6 0 -2.285092 0.658707 -0.423870 12 1 0 -3.092611 1.255060 -0.021220 13 1 0 -1.474366 1.254053 -0.826598 14 6 0 -2.282180 -0.668656 -0.424583 15 1 0 -1.468870 -1.260002 -0.827980 16 1 0 -3.087072 -1.268986 -0.022573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081472 0.000000 3 H 1.080178 1.804425 0.000000 4 C 1.335400 2.134636 2.127268 0.000000 5 H 2.112119 3.098042 2.479540 1.094531 0.000000 6 C 2.490752 2.799834 3.480753 1.468335 2.162781 7 H 3.405210 3.859449 4.289333 2.162779 2.369779 8 C 3.010590 2.810637 4.090186 2.490751 3.405206 9 H 4.090192 3.848630 5.169374 3.480754 4.289328 10 H 2.810628 2.235474 3.848614 2.799830 3.859447 11 C 3.955742 3.572237 4.649742 4.076533 4.856719 12 H 4.860267 4.313965 5.563842 5.045784 5.882913 13 H 3.892381 3.670476 4.725796 3.661598 4.389133 14 C 3.413661 3.129860 3.841844 3.830048 4.521201 15 H 2.754005 2.803051 3.056090 3.117093 3.647621 16 H 4.003234 3.601735 4.232148 4.664130 5.350284 6 7 8 9 10 6 C 0.000000 7 H 1.094526 0.000000 8 C 1.335399 2.112112 0.000000 9 H 2.127270 2.479538 1.080178 0.000000 10 H 2.134626 3.098025 1.081461 1.804411 0.000000 11 C 3.828880 4.517605 3.414068 3.840517 3.134125 12 H 4.663110 5.347043 4.003656 4.230947 3.605758 13 H 3.115679 3.643672 2.753927 3.054004 2.806582 14 C 4.075476 4.853184 3.956433 4.648927 3.576654 15 H 3.660518 4.385487 3.893025 4.725010 3.674482 16 H 5.044905 5.879675 4.861144 5.563379 4.318400 11 12 13 14 15 11 C 0.000000 12 H 1.081596 0.000000 13 H 1.083468 1.807581 0.000000 14 C 1.327366 2.126071 2.123909 0.000000 15 H 2.123903 3.100473 2.514062 1.083463 0.000000 16 H 2.126079 2.524052 3.100484 1.081601 1.807578 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1257794 1.9641415 1.4820203 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9614937922 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 1\IRC of TS-PM6.chk" B after Tr= -0.000393 -0.000001 -0.000052 Rot= 1.000000 0.000001 0.000199 -0.000001 Ang= 0.02 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) = 0.713779843291E-01 A.U. after 11 cycles NFock= 10 Conv=0.33D-08 -V/T= 1.0034 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=1.53D-02 Max=1.38D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.96D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.95D-06 Max=3.11D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.39D-07 Max=5.74D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.23D-07 Max=9.02D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 10 RMS=1.72D-08 Max=1.00D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=1.47D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000097823 0.000007931 -0.000019286 2 1 0.000008106 -0.000000948 -0.000008739 3 1 0.000008071 0.000000568 -0.000000870 4 6 0.000138447 -0.000006279 0.000032585 5 1 0.000011856 0.000001470 0.000010639 6 6 0.000134520 0.000004689 0.000026999 7 1 0.000011855 -0.000000598 0.000007298 8 6 0.000099940 -0.000005309 -0.000016445 9 1 0.000007861 -0.000000380 -0.000001440 10 1 0.000007962 0.000000435 -0.000005647 11 6 -0.000226292 0.000182560 -0.000008147 12 1 0.000206915 -0.000123586 -0.000158033 13 1 -0.000243583 -0.000122500 0.000155422 14 6 -0.000228479 -0.000183850 -0.000009523 15 1 -0.000242693 0.000119274 0.000154258 16 1 0.000207692 0.000126523 -0.000159072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000243583 RMS 0.000111229 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000385 at pt 40 Maximum DWI gradient std dev = 0.575143992 at pt 161 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.855873 -1.503449 0.628258 2 1 0 0.214819 -1.117309 1.408968 3 1 0 0.887556 -2.582771 0.599169 4 6 0 1.541438 -0.730801 -0.218078 5 1 0 2.173659 -1.180122 -0.990336 6 6 0 1.537145 0.737528 -0.218932 7 1 0 2.164347 1.189634 -0.993652 8 6 0 0.849814 1.507145 0.628733 9 1 0 0.875172 2.586599 0.598370 10 1 0 0.213555 1.118184 1.411953 11 6 0 -2.284701 0.658707 -0.423757 12 1 0 -3.092756 1.255056 -0.023634 13 1 0 -1.473457 1.254050 -0.824002 14 6 0 -2.281788 -0.668655 -0.424469 15 1 0 -1.467960 -1.260005 -0.825385 16 1 0 -3.087217 -1.268973 -0.024988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081463 0.000000 3 H 1.080178 1.804419 0.000000 4 C 1.335391 2.134616 2.127263 0.000000 5 H 2.112095 3.098009 2.479518 1.094520 0.000000 6 C 2.490751 2.799826 3.480753 1.468335 2.162774 7 H 3.405202 3.859434 4.289326 2.162776 2.369777 8 C 3.010600 2.810648 4.090197 2.490750 3.405195 9 H 4.090203 3.848645 5.169385 3.480753 4.289317 10 H 2.810642 2.235496 3.848631 2.799825 3.859431 11 C 3.955359 3.572214 4.649385 4.075829 4.855850 12 H 4.860658 4.315150 5.564143 5.045512 5.882154 13 H 3.890841 3.668756 4.724510 3.660105 4.387974 14 C 3.413215 3.129829 3.841409 3.829298 4.520267 15 H 2.751826 2.800792 3.054099 3.115342 3.646228 16 H 4.003707 3.603148 4.232548 4.663836 5.349450 6 7 8 9 10 6 C 0.000000 7 H 1.094520 0.000000 8 C 1.335392 2.112095 0.000000 9 H 2.127265 2.479520 1.080179 0.000000 10 H 2.134614 3.098005 1.081457 1.804410 0.000000 11 C 3.828142 4.516713 3.413615 3.840092 3.134044 12 H 4.662828 5.346247 4.004121 4.231353 3.607123 13 H 3.113941 3.642328 2.751742 3.052030 2.804275 14 C 4.074782 4.852353 3.956042 4.648578 3.576587 15 H 3.659040 4.384370 3.891484 4.723739 3.672731 16 H 5.044639 5.878945 4.861522 5.563681 4.319539 11 12 13 14 15 11 C 0.000000 12 H 1.081057 0.000000 13 H 1.082934 1.806300 0.000000 14 C 1.327366 2.125795 2.123633 0.000000 15 H 2.123636 3.099726 2.514061 1.082933 0.000000 16 H 2.125794 2.524036 3.099724 1.081057 1.806297 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1259001 1.9647903 1.4823703 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9708020501 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 1\IRC of TS-PM6.chk" B after Tr= 0.000012 0.000000 0.000005 Rot= 1.000000 0.000000 0.000006 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) = 0.713772594570E-01 A.U. after 9 cycles NFock= 8 Conv=0.50D-08 -V/T= 1.0034 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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000097698 0.000000503 -0.000010187 2 1 0.000004801 -0.000000051 -0.000003665 3 1 0.000008578 0.000000027 -0.000000566 4 6 0.000143316 0.000000213 0.000026890 5 1 0.000015689 0.000000017 0.000005290 6 6 0.000138487 0.000000404 0.000022569 7 1 0.000014107 0.000000028 0.000003920 8 6 0.000100578 0.000000287 -0.000008402 9 1 0.000008218 0.000000041 -0.000000958 10 1 0.000006241 0.000000129 -0.000002492 11 6 -0.000229376 0.000000344 -0.000012543 12 1 -0.000034281 -0.000000847 -0.000035576 13 1 -0.000004246 -0.000000851 0.000033370 14 6 -0.000230807 -0.000001710 -0.000014726 15 1 -0.000004488 0.000000722 0.000033003 16 1 -0.000034515 0.000000743 -0.000035927 ------------------------------------------------------------------- Cartesian Forces: Max 0.000230807 RMS 0.000060368 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000111 Magnitude of corrector gradient = 0.0004190373 Magnitude of analytic gradient = 0.0004182433 Magnitude of difference = 0.0000051424 Angle between gradients (degrees)= 0.6954 Pt 66 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000430 at pt 168 Maximum DWI gradient std dev = 0.866718029 at pt 140 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26107 NET REACTION COORDINATE UP TO THIS POINT = 11.49029 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 2 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001474 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.112860 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.04148 -11.49029 2 -0.04144 -11.22922 3 -0.04140 -10.96819 4 -0.04134 -10.70723 5 -0.04129 -10.44631 6 -0.04123 -10.18537 7 -0.04116 -9.92438 8 -0.04109 -9.66330 9 -0.04101 -9.40216 10 -0.04094 -9.14101 11 -0.04086 -8.87988 12 -0.04078 -8.61880 13 -0.04069 -8.35776 14 -0.04060 -8.09673 15 -0.04049 -7.83568 16 -0.04037 -7.57459 17 -0.04023 -7.31347 18 -0.04007 -7.05231 19 -0.03989 -6.79112 20 -0.03966 -6.52993 21 -0.03940 -6.26872 22 -0.03910 -6.00750 23 -0.03874 -5.74628 24 -0.03831 -5.48506 25 -0.03782 -5.22384 26 -0.03724 -4.96262 27 -0.03656 -4.70141 28 -0.03577 -4.44019 29 -0.03486 -4.17897 30 -0.03380 -3.91774 31 -0.03259 -3.65652 32 -0.03121 -3.39528 33 -0.02963 -3.13405 34 -0.02786 -2.87282 35 -0.02587 -2.61158 36 -0.02366 -2.35035 37 -0.02121 -2.08912 38 -0.01855 -1.82790 39 -0.01567 -1.56670 40 -0.01261 -1.30551 41 -0.00943 -1.04435 42 -0.00625 -0.78323 43 -0.00329 -0.52212 44 -0.00097 -0.26102 45 0.00000 0.00000 46 -0.00134 0.26119 47 -0.00561 0.52238 48 -0.01255 0.78358 49 -0.02133 1.04477 50 -0.03122 1.30595 51 -0.04166 1.56714 52 -0.05229 1.82833 53 -0.06281 2.08954 54 -0.07296 2.35074 55 -0.08249 2.61196 56 -0.09114 2.87317 57 -0.09862 3.13437 58 -0.10463 3.39552 59 -0.10888 3.65638 60 -0.11121 3.91418 61 -0.11226 4.16451 62 -0.11300 4.42507 63 -0.11358 4.68627 64 -0.11401 4.94750 65 -0.11432 5.20875 66 -0.11452 5.47001 67 -0.11462 5.73129 -------------------------------------------------------------------------- Total number of points: 66 Total number of gradient calculations: 77 Total number of Hessian calculations: 67 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.855873 -1.503449 0.628258 2 1 0 0.214819 -1.117309 1.408968 3 1 0 0.887556 -2.582771 0.599169 4 6 0 1.541438 -0.730801 -0.218078 5 1 0 2.173659 -1.180122 -0.990336 6 6 0 1.537145 0.737528 -0.218932 7 1 0 2.164347 1.189634 -0.993652 8 6 0 0.849814 1.507145 0.628733 9 1 0 0.875172 2.586599 0.598370 10 1 0 0.213555 1.118184 1.411953 11 6 0 -2.284701 0.658707 -0.423757 12 1 0 -3.092756 1.255056 -0.023634 13 1 0 -1.473457 1.254050 -0.824002 14 6 0 -2.281788 -0.668655 -0.424469 15 1 0 -1.467960 -1.260005 -0.825385 16 1 0 -3.087217 -1.268973 -0.024988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081463 0.000000 3 H 1.080178 1.804419 0.000000 4 C 1.335391 2.134616 2.127263 0.000000 5 H 2.112095 3.098009 2.479518 1.094520 0.000000 6 C 2.490751 2.799826 3.480753 1.468335 2.162774 7 H 3.405202 3.859434 4.289326 2.162776 2.369777 8 C 3.010600 2.810648 4.090197 2.490750 3.405195 9 H 4.090203 3.848645 5.169385 3.480753 4.289317 10 H 2.810642 2.235496 3.848631 2.799825 3.859431 11 C 3.955359 3.572214 4.649385 4.075829 4.855850 12 H 4.860658 4.315150 5.564143 5.045512 5.882154 13 H 3.890841 3.668756 4.724510 3.660105 4.387974 14 C 3.413215 3.129829 3.841409 3.829298 4.520267 15 H 2.751826 2.800792 3.054099 3.115342 3.646228 16 H 4.003707 3.603148 4.232548 4.663836 5.349450 6 7 8 9 10 6 C 0.000000 7 H 1.094520 0.000000 8 C 1.335392 2.112095 0.000000 9 H 2.127265 2.479520 1.080179 0.000000 10 H 2.134614 3.098005 1.081457 1.804410 0.000000 11 C 3.828142 4.516713 3.413615 3.840092 3.134044 12 H 4.662828 5.346247 4.004121 4.231353 3.607123 13 H 3.113941 3.642328 2.751742 3.052030 2.804275 14 C 4.074782 4.852353 3.956042 4.648578 3.576587 15 H 3.659040 4.384370 3.891484 4.723739 3.672731 16 H 5.044639 5.878945 4.861522 5.563681 4.319539 11 12 13 14 15 11 C 0.000000 12 H 1.081057 0.000000 13 H 1.082934 1.806300 0.000000 14 C 1.327366 2.125795 2.123633 0.000000 15 H 2.123636 3.099726 2.514061 1.082933 0.000000 16 H 2.125794 2.524036 3.099724 1.081057 1.806297 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1259001 1.9647903 1.4823703 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.03532 -0.98182 -0.94047 -0.80942 -0.75226 Alpha occ. eigenvalues -- -0.67606 -0.62068 -0.58440 -0.55037 -0.52669 Alpha occ. eigenvalues -- -0.52076 -0.45567 -0.43938 -0.43829 -0.43670 Alpha occ. eigenvalues -- -0.38749 -0.35091 Alpha virt. eigenvalues -- 0.01104 0.04679 0.07397 0.16150 0.19006 Alpha virt. eigenvalues -- 0.20563 0.21365 0.21535 0.21586 0.21613 Alpha virt. eigenvalues -- 0.23047 0.23257 0.23402 0.23631 0.24367 Alpha virt. eigenvalues -- 0.24369 0.24552 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.324445 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.845143 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.852578 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.114551 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862934 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.114549 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862935 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.324431 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.852579 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.845163 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.288561 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859955 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 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.851818 0.000000 0.000000 0.000000 14 C 0.000000 4.288592 0.000000 0.000000 15 H 0.000000 0.000000 0.851813 0.000000 16 H 0.000000 0.000000 0.000000 0.859953 Mulliken charges: 1 1 C -0.324445 2 H 0.154857 3 H 0.147422 4 C -0.114551 5 H 0.137066 6 C -0.114549 7 H 0.137065 8 C -0.324431 9 H 0.147421 10 H 0.154837 11 C -0.288561 12 H 0.140045 13 H 0.148182 14 C -0.288592 15 H 0.148187 16 H 0.140047 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.022166 4 C 0.022515 6 C 0.022516 8 C -0.022173 11 C -0.000334 14 C -0.000358 APT charges: 1 1 C -0.324445 2 H 0.154857 3 H 0.147422 4 C -0.114551 5 H 0.137066 6 C -0.114549 7 H 0.137065 8 C -0.324431 9 H 0.147421 10 H 0.154837 11 C -0.288561 12 H 0.140045 13 H 0.148182 14 C -0.288592 15 H 0.148187 16 H 0.140047 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.022166 4 C 0.022515 6 C 0.022516 8 C -0.022173 11 C -0.000334 14 C -0.000358 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0867 Y= 0.0002 Z= -0.0384 Tot= 0.0948 N-N= 1.329708020501D+02 E-N=-2.239896898984D+02 KE=-2.079577136611D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 22.003 -0.063 52.733 -15.585 -0.022 24.011 This type of calculation cannot be archived. Life may have no meaning. Or even worse, it may have a meaning of which I disapprove. -- Ashleigh Brilliant Job cpu time: 0 days 0 hours 3 minutes 27.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 07 16:39:24 2018.