Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1456. 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 17-Oct-2017 ****************************************** %chk=H:\Computational lab\Y3 Transition States\cyclohexene_TS_IRC3_PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall,phase=(1,4)) 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=1,102=4/1,23; 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=1,102=4/23(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=1,102=4/23(-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 -0.3774 1.41074 0.50972 H -0.26213 2.48099 0.40087 H -0.06273 1.04031 1.48041 C -1.25906 0.70739 -0.28511 H -1.84434 1.22559 -1.04425 C -1.26133 -0.70371 -0.28506 C -0.38188 -1.40982 0.50974 H -0.2697 -2.48038 0.40082 H -1.84832 -1.22006 -1.04415 H -0.06571 -1.04034 1.48027 C 1.45744 0.68884 -0.25387 H 1.29464 1.24155 -1.17128 H 1.98598 1.24393 0.51098 C 1.45546 -0.69292 -0.25416 H 1.98221 -1.24993 0.51049 H 1.29068 -1.24482 -1.17169 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 -0.377401 1.410741 0.509716 2 1 0 -0.262125 2.480992 0.400869 3 1 0 -0.062727 1.040310 1.480407 4 6 0 -1.259064 0.707394 -0.285106 5 1 0 -1.844343 1.225590 -1.044251 6 6 0 -1.261328 -0.703714 -0.285058 7 6 0 -0.381877 -1.409820 0.509739 8 1 0 -0.269699 -2.480376 0.400822 9 1 0 -1.848318 -1.220060 -1.044153 10 1 0 -0.065710 -1.040341 1.480269 11 6 0 1.457440 0.688839 -0.253871 12 1 0 1.294641 1.241552 -1.171282 13 1 0 1.985980 1.243934 0.510981 14 6 0 1.455464 -0.692915 -0.254164 15 1 0 1.982211 -1.249928 0.510491 16 1 0 1.290677 -1.244818 -1.171685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081930 0.000000 3 H 1.085578 1.811278 0.000000 4 C 1.379771 2.147114 2.158493 0.000000 5 H 2.144997 2.483510 3.095542 1.089670 0.000000 6 C 2.425678 3.407529 2.755926 1.411110 2.153716 7 C 2.820565 3.894177 2.654654 2.425661 3.391029 8 H 3.894130 4.961374 3.688302 3.407524 4.278075 9 H 3.391050 4.278070 3.830276 2.153706 2.445653 10 H 2.654605 3.688288 2.080653 2.755943 3.830298 11 C 2.114438 2.568541 2.332844 2.716747 3.437233 12 H 2.376995 2.536019 2.985699 2.755366 3.141594 13 H 2.369261 2.568348 2.275621 3.384072 4.134061 14 C 2.892797 3.667815 2.884044 3.054584 3.897900 15 H 3.556252 4.355321 3.219891 3.869102 4.815384 16 H 3.558312 4.331949 3.753279 3.331416 3.993433 6 7 8 9 10 6 C 0.000000 7 C 1.379754 0.000000 8 H 2.147158 1.081914 0.000000 9 H 1.089677 2.145003 2.483624 0.000000 10 H 2.158518 1.085544 1.811220 3.095593 0.000000 11 C 3.054812 2.893191 3.668182 3.898266 2.883971 12 H 3.332031 3.558977 4.332600 3.994232 3.753440 13 H 3.869369 3.556566 4.355538 4.815761 3.219761 14 C 2.716989 2.115023 2.569088 3.437578 2.333009 15 H 3.384050 2.369489 2.568488 4.134098 2.275605 16 H 2.755291 2.377362 2.536564 3.141682 2.985709 11 12 13 14 15 11 C 0.000000 12 H 1.083346 0.000000 13 H 1.082813 1.818781 0.000000 14 C 1.381755 2.146889 2.149018 0.000000 15 H 2.149058 3.083599 2.493865 1.082785 0.000000 16 H 2.146910 2.486373 3.083618 1.083327 1.818780 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): 4.3990537 3.8662773 2.4556671 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 144.0469584583 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860191786 A.U. after 16 cycles NFock= 15 Conv=0.22D-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=3.16D-03 Max=3.79D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.76D-04 Max=5.63D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.25D-04 Max=1.06D-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=1.84D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.63D-07 Max=5.06D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.34D-07 Max=1.17D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 17 RMS=2.30D-08 Max=1.65D-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 -- -1.05766 -0.95266 -0.92622 -0.80596 -0.75184 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58825 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46229 -0.46105 -0.44022 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03067 0.09826 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21010 0.21629 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23496 0.23825 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24462 0.24928 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268385 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.865344 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.850797 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153965 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862494 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153852 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 C 4.268491 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.865335 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.862501 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850794 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280307 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856141 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 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 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 0.862554 0.000000 0.000000 0.000000 14 C 0.000000 4.280346 0.000000 0.000000 15 H 0.000000 0.000000 0.862552 0.000000 16 H 0.000000 0.000000 0.000000 0.856140 Mulliken charges: 1 1 C -0.268385 2 H 0.134656 3 H 0.149203 4 C -0.153965 5 H 0.137506 6 C -0.153852 7 C -0.268491 8 H 0.134665 9 H 0.137499 10 H 0.149206 11 C -0.280307 12 H 0.143859 13 H 0.137446 14 C -0.280346 15 H 0.137448 16 H 0.143860 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015473 4 C -0.016460 6 C -0.016354 7 C 0.015380 11 C 0.000997 14 C 0.000962 APT charges: 1 1 C -0.268385 2 H 0.134656 3 H 0.149203 4 C -0.153965 5 H 0.137506 6 C -0.153852 7 C -0.268491 8 H 0.134665 9 H 0.137499 10 H 0.149206 11 C -0.280307 12 H 0.143859 13 H 0.137446 14 C -0.280346 15 H 0.137448 16 H 0.143860 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.015473 4 C -0.016460 6 C -0.016354 7 C 0.015380 11 C 0.000997 14 C 0.000962 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5316 Y= -0.0004 Z= 0.1477 Tot= 0.5518 N-N= 1.440469584583D+02 E-N=-2.461439457763D+02 KE=-2.102705428111D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 52.478 0.009 60.150 7.643 -0.013 24.972 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 -0.000001426 0.000001471 0.000017550 2 1 0.000002083 -0.000001347 0.000001803 3 1 0.000005944 0.000002645 -0.000007946 4 6 -0.000013136 -0.000007558 -0.000004848 5 1 -0.000000953 -0.000000110 0.000000223 6 6 0.000003692 0.000000696 -0.000005445 7 6 0.000007104 0.000006539 -0.000003821 8 1 -0.000005934 -0.000000728 -0.000000932 9 1 0.000001624 -0.000001352 0.000002484 10 1 0.000003952 0.000003132 0.000001330 11 6 0.000009071 0.000003837 -0.000005399 12 1 0.000003995 -0.000004640 0.000000778 13 1 -0.000005783 0.000001106 -0.000001037 14 6 -0.000015409 -0.000004546 0.000004151 15 1 -0.000002009 -0.000002286 0.000001422 16 1 0.000007184 0.000003140 -0.000000313 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017550 RMS 0.000005506 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: 1 4 0 0 Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2614 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 -0.333535 1.405814 0.509442 2 1 0 -0.230357 2.477761 0.401678 3 1 0 -0.049458 1.044193 1.493649 4 6 0 -1.234120 0.701514 -0.283100 5 1 0 -1.823000 1.228213 -1.033309 6 6 0 -1.236366 -0.697905 -0.283052 7 6 0 -0.338008 -1.405023 0.509468 8 1 0 -0.237908 -2.477234 0.401623 9 1 0 -1.826978 -1.222740 -1.033217 10 1 0 -0.052450 -1.044256 1.493517 11 6 0 1.467856 0.696128 -0.243121 12 1 0 1.331264 1.238834 -1.171285 13 1 0 2.022796 1.241210 0.510876 14 6 0 1.465869 -0.700231 -0.243418 15 1 0 2.019039 -1.247309 0.510388 16 1 0 1.327295 -1.242211 -1.171686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082280 0.000000 3 H 1.086339 1.811144 0.000000 4 C 1.391120 2.152095 2.162797 0.000000 5 H 2.151773 2.481344 3.092706 1.089497 0.000000 6 C 2.422557 3.400847 2.756868 1.399421 2.148710 7 C 2.810840 3.885771 2.655283 2.422536 3.394009 8 H 3.885721 4.955000 3.691677 3.400842 4.278070 9 H 3.394033 4.278064 3.831920 2.148700 2.450957 10 H 2.655232 3.691662 2.088451 2.756888 3.831946 11 C 2.077262 2.544388 2.332330 2.702278 3.425966 12 H 2.371557 2.539255 3.007683 2.767451 3.157298 13 H 2.362074 2.572486 2.301933 3.395464 4.144252 14 C 2.870553 3.659639 2.890784 3.042434 3.893518 15 H 3.545937 4.352901 3.239825 3.874350 4.824156 16 H 3.549166 4.328966 3.771883 3.335941 4.005809 6 7 8 9 10 6 C 0.000000 7 C 1.391097 0.000000 8 H 2.152140 1.082260 0.000000 9 H 1.089505 2.151775 2.481463 0.000000 10 H 2.162826 1.086300 1.811092 3.092764 0.000000 11 C 3.042653 2.870952 3.659993 3.893871 2.890706 12 H 3.336562 3.549842 4.329608 4.006608 3.772047 13 H 3.874613 3.546257 4.353107 4.824524 3.239689 14 C 2.702526 2.077869 2.544931 3.426315 2.332507 15 H 3.395447 2.362318 2.572617 4.144293 2.301922 16 H 2.767363 2.371923 2.539773 3.157371 3.007689 11 12 13 14 15 11 C 0.000000 12 H 1.083825 0.000000 13 H 1.083321 1.818760 0.000000 14 C 1.396360 2.153841 2.155996 0.000000 15 H 2.156044 3.079281 2.488522 1.083290 0.000000 16 H 2.153867 2.481048 3.079304 1.083802 1.818766 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): 4.4148565 3.9047387 2.4736856 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 144.1644241851 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:\Computational lab\Y3 Transition States\cyclohexene_TS_IRC3_PM6.chk" B after Tr= 0.050547 -0.000072 0.008197 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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.111550383161 A.U. after 15 cycles NFock= 14 Conv=0.23D-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=1.13D-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=1.58D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.56D-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=2.25D-08 Max=1.70D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=4.00D-09 Max=2.27D-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 0.015812984 -0.003692883 -0.003199337 2 1 0.000258025 -0.000205987 -0.000171299 3 1 -0.001142763 0.000428334 0.000469558 4 6 -0.002157987 -0.005699934 -0.002615700 5 1 -0.000442848 0.000181995 0.000568709 6 6 -0.002123755 0.005700168 -0.002616271 7 6 0.015824303 0.003651941 -0.003218430 8 1 0.000251625 0.000203273 -0.000174607 9 1 -0.000440518 -0.000181900 0.000570578 10 1 -0.001146002 -0.000418821 0.000479588 11 6 -0.013984105 0.008184410 0.005656254 12 1 0.000862069 -0.000327085 -0.000222452 13 1 0.000791687 -0.000323649 -0.000484052 14 6 -0.014025041 -0.008142736 0.005662573 15 1 0.000796916 0.000320269 -0.000481445 16 1 0.000865410 0.000322606 -0.000223667 ------------------------------------------------------------------- Cartesian Forces: Max 0.015824303 RMS 0.005070362 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 = 0.000020160 at pt 45 Maximum DWI gradient std dev = 0.028279033 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 0.26129 # 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 -0.316260 1.401772 0.505655 2 1 0 -0.227464 2.475508 0.399544 3 1 0 -0.064151 1.049281 1.502199 4 6 0 -1.236420 0.695347 -0.285902 5 1 0 -1.829407 1.231011 -1.025956 6 6 0 -1.238631 -0.691731 -0.285859 7 6 0 -0.320711 -1.401025 0.505670 8 1 0 -0.235059 -2.474992 0.399467 9 1 0 -1.833365 -1.225535 -1.025864 10 1 0 -0.067192 -1.049276 1.502097 11 6 0 1.452450 0.704817 -0.236858 12 1 0 1.342722 1.235466 -1.175765 13 1 0 2.034611 1.237888 0.505481 14 6 0 1.450418 -0.708880 -0.237144 15 1 0 2.030881 -1.244016 0.505006 16 1 0 1.338782 -1.238895 -1.176160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082615 0.000000 3 H 1.086696 1.810150 0.000000 4 C 1.404384 2.157963 2.167207 0.000000 5 H 2.159770 2.479324 3.088806 1.089151 0.000000 6 C 2.420747 3.394649 2.758202 1.387080 2.143292 7 C 2.802800 3.879107 2.657611 2.420720 3.398478 8 H 3.879068 4.950506 3.696719 3.394628 4.278812 9 H 3.398514 4.278835 3.833538 2.143286 2.456549 10 H 2.657549 3.696676 2.098559 2.758213 3.833557 11 C 2.040932 2.522393 2.333036 2.689334 3.416158 12 H 2.367921 2.546524 3.030750 2.781287 3.175667 13 H 2.356576 2.580680 2.331056 3.408853 4.156438 14 C 2.850922 3.655269 2.900063 3.032051 3.891357 15 H 3.536844 4.352713 3.262326 3.880969 4.834401 16 H 3.541297 4.328135 3.791778 3.341484 4.020002 6 7 8 9 10 6 C 0.000000 7 C 1.404348 0.000000 8 H 2.157972 1.082599 0.000000 9 H 1.089157 2.159749 2.479373 0.000000 10 H 2.167232 1.086677 1.810149 3.088854 0.000000 11 C 3.032270 2.851318 3.655650 3.891705 2.900021 12 H 3.342066 3.541936 4.328769 4.020762 3.791945 13 H 3.881206 3.537145 4.352943 4.834740 3.262198 14 C 2.689545 2.041503 2.522946 3.416467 2.333232 15 H 3.408841 2.356828 2.580877 4.156478 2.331101 16 H 2.781201 2.368280 2.547059 3.175734 3.030805 11 12 13 14 15 11 C 0.000000 12 H 1.084054 0.000000 13 H 1.083579 1.818049 0.000000 14 C 1.413699 2.161733 2.163949 0.000000 15 H 2.164000 3.073497 2.481906 1.083556 0.000000 16 H 2.161764 2.474364 3.073523 1.084034 1.818061 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): 4.4258597 3.9384781 2.4887274 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 144.2407580149 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:\Computational lab\Y3 Transition States\cyclohexene_TS_IRC3_PM6.chk" B after Tr= 0.000205 0.000000 0.000165 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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.107293266213 A.U. after 14 cycles NFock= 13 Conv=0.10D-07 -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=2.07D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.98D-07 Max=6.61D-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=3.66D-09 Max=2.60D-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 0.032900743 -0.007907518 -0.007425822 2 1 0.000489021 -0.000407515 -0.000358766 3 1 -0.002348796 0.000873456 0.001117412 4 6 -0.004056732 -0.010444016 -0.005166335 5 1 -0.001043509 0.000454752 0.001255236 6 6 -0.004017226 0.010458423 -0.005170690 7 6 0.032923424 0.007812835 -0.007428802 8 1 0.000490878 0.000406813 -0.000360211 9 1 -0.001043197 -0.000451617 0.001254419 10 1 -0.002352714 -0.000865752 0.001118623 11 6 -0.029467782 0.016307150 0.012082093 12 1 0.001762905 -0.000641822 -0.000542855 13 1 0.001756683 -0.000647205 -0.000959495 14 6 -0.029517318 -0.016225822 0.012086016 15 1 0.001759381 0.000642632 -0.000958773 16 1 0.001764239 0.000635207 -0.000542050 ------------------------------------------------------------------- Cartesian Forces: Max 0.032923424 RMS 0.010511907 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 = 0.000013477 at pt 17 Maximum DWI gradient std dev = 0.010499792 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 = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 0.52256 # 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 -0.298888 1.397650 0.501627 2 1 0 -0.224443 2.473162 0.397318 3 1 0 -0.078627 1.054619 1.509721 4 6 0 -1.238532 0.689994 -0.288628 5 1 0 -1.836348 1.234088 -1.017924 6 6 0 -1.240723 -0.686372 -0.288587 7 6 0 -0.303327 -1.396953 0.501640 8 1 0 -0.232024 -2.472650 0.397233 9 1 0 -1.840307 -1.228591 -1.017836 10 1 0 -0.081690 -1.054566 1.509628 11 6 0 1.436861 0.713360 -0.230428 12 1 0 1.353607 1.231590 -1.179576 13 1 0 2.045989 1.233999 0.499829 14 6 0 1.434805 -0.717381 -0.230711 15 1 0 2.042277 -1.240158 0.499358 16 1 0 1.349674 -1.235060 -1.179967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083120 0.000000 3 H 1.087400 1.808581 0.000000 4 C 1.417113 2.163004 2.170804 0.000000 5 H 2.167849 2.477186 3.083956 1.088712 0.000000 6 C 2.419636 3.389092 2.759607 1.376368 2.138894 7 C 2.794607 3.872324 2.660249 2.419604 3.403176 8 H 3.872285 4.945818 3.701728 3.389068 4.279770 9 H 3.403216 4.279796 3.834724 2.138889 2.462682 10 H 2.660189 3.701686 2.109187 2.759620 3.834746 11 C 2.004241 2.500180 2.332655 2.676128 3.406641 12 H 2.363210 2.553104 3.052038 2.793976 3.194049 13 H 2.350581 2.588609 2.359248 3.421357 4.168467 14 C 2.831142 3.650628 2.908533 3.021719 3.889521 15 H 3.526909 4.351686 3.284063 3.887173 4.844354 16 H 3.532234 4.326266 3.810131 3.346510 4.034066 6 7 8 9 10 6 C 0.000000 7 C 1.417074 0.000000 8 H 2.163011 1.083102 0.000000 9 H 1.088718 2.167824 2.477232 0.000000 10 H 2.170830 1.087379 1.808587 3.084006 0.000000 11 C 3.021935 2.831537 3.650999 3.889861 2.908497 12 H 3.347087 3.532868 4.326887 4.034816 3.810303 13 H 3.887403 3.527208 4.351909 4.844683 3.283937 14 C 2.676333 2.004809 2.500720 3.406942 2.332860 15 H 3.421349 2.350840 2.588805 4.168509 2.359306 16 H 2.793882 2.363562 2.553617 3.194105 3.052099 11 12 13 14 15 11 C 0.000000 12 H 1.084609 0.000000 13 H 1.084148 1.816535 0.000000 14 C 1.430742 2.169199 2.171432 0.000000 15 H 2.171485 3.066370 2.474159 1.084122 0.000000 16 H 2.169232 2.466653 3.066402 1.084585 1.816552 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): 4.4371084 3.9733237 2.5036215 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 144.3271801677 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:\Computational lab\Y3 Transition States\cyclohexene_TS_IRC3_PM6.chk" B after Tr= 0.000157 0.000000 0.000165 Rot= 1.000000 0.000000 -0.000069 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.100371762611 A.U. after 12 cycles NFock= 11 Conv=0.55D-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=2.88D-03 Max=3.20D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.66D-04 Max=4.47D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.10D-04 Max=9.25D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.75D-05 Max=1.18D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.98D-06 Max=2.61D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=6.16D-07 Max=5.10D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.15D-07 Max=9.68D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 12 RMS=1.72D-08 Max=1.06D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.43D-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 0.046260125 -0.011493692 -0.011348469 2 1 0.000729777 -0.000573335 -0.000530893 3 1 -0.003167661 0.001239223 0.001417715 4 6 -0.005000496 -0.012400087 -0.006881719 5 1 -0.001587105 0.000717842 0.001898633 6 6 -0.004957301 0.012418710 -0.006885994 7 6 0.046292765 0.011360403 -0.011350985 8 1 0.000733912 0.000571978 -0.000532731 9 1 -0.001587678 -0.000712674 0.001897518 10 1 -0.003172730 -0.001229066 0.001419861 11 6 -0.041927799 0.022001696 0.017450075 12 1 0.002318104 -0.000969681 -0.000666542 13 1 0.002366836 -0.000980489 -0.001337374 14 6 -0.041991704 -0.021885836 0.017453424 15 1 0.002371112 0.000974078 -0.001336480 16 1 0.002319843 0.000960929 -0.000666038 ------------------------------------------------------------------- Cartesian Forces: Max 0.046292765 RMS 0.014734131 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 = 0.000021085 at pt 28 Maximum DWI gradient std dev = 0.006500970 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 = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 0.78384 # 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 -0.281424 1.393251 0.497146 2 1 0 -0.220936 2.470595 0.394821 3 1 0 -0.092368 1.060059 1.515981 4 6 0 -1.240285 0.685650 -0.291153 5 1 0 -1.843737 1.237499 -1.009137 6 6 0 -1.242462 -0.682020 -0.291114 7 6 0 -0.285849 -1.392605 0.497158 8 1 0 -0.228497 -2.470090 0.394727 9 1 0 -1.847700 -1.231977 -1.009054 10 1 0 -0.095454 -1.059962 1.515897 11 6 0 1.420918 0.721453 -0.223747 12 1 0 1.363531 1.227194 -1.182530 13 1 0 2.056411 1.229572 0.494101 14 6 0 1.418838 -0.725429 -0.224029 15 1 0 2.052718 -1.235760 0.493634 16 1 0 1.359606 -1.230701 -1.182919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083881 0.000000 3 H 1.088477 1.806416 0.000000 4 C 1.428822 2.166948 2.173391 0.000000 5 H 2.175769 2.474895 3.078148 1.088206 0.000000 6 C 2.419029 3.384229 2.761005 1.367672 2.135800 7 C 2.785859 3.865100 2.662892 2.418992 3.407842 8 H 3.865061 4.940690 3.706439 3.384204 4.280893 9 H 3.407886 4.280919 3.835417 2.135797 2.469479 10 H 2.662836 3.706399 2.120024 2.761020 3.835443 11 C 1.966969 2.477460 2.330523 2.662298 3.397222 12 H 2.356854 2.558245 3.070754 2.804939 3.211969 13 H 2.343559 2.595439 2.385418 3.432300 4.179825 14 C 2.810656 3.645052 2.915364 3.011077 3.887657 15 H 3.515669 4.349291 3.304145 3.892503 4.853627 16 H 3.521466 4.322842 3.826208 3.350684 4.047668 6 7 8 9 10 6 C 0.000000 7 C 1.428779 0.000000 8 H 2.166955 1.083861 0.000000 9 H 1.088211 2.175742 2.474943 0.000000 10 H 2.173421 1.088453 1.806428 3.078203 0.000000 11 C 3.011290 2.811049 3.645411 3.887989 2.915336 12 H 3.351257 3.522095 4.323447 4.048410 3.826386 13 H 3.892725 3.515964 4.349503 4.853945 3.304021 14 C 2.662499 1.967535 2.477985 3.397517 2.330737 15 H 3.432298 2.343824 2.595630 4.179874 2.385492 16 H 2.804840 2.357201 2.558735 3.212016 3.070824 11 12 13 14 15 11 C 0.000000 12 H 1.085510 0.000000 13 H 1.085054 1.814161 0.000000 14 C 1.446883 2.175895 2.178128 0.000000 15 H 2.178184 3.057882 2.465335 1.085026 0.000000 16 H 2.175930 2.457898 3.057920 1.085485 1.814183 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): 4.4497824 4.0105940 2.5189809 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 144.4348469595 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:\Computational lab\Y3 Transition States\cyclohexene_TS_IRC3_PM6.chk" B after Tr= 0.000110 0.000000 0.000166 Rot= 1.000000 0.000000 -0.000086 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.915964505425E-01 A.U. after 14 cycles NFock= 13 Conv=0.15D-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=2.52D-03 Max=2.76D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.89D-04 Max=3.67D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.68D-05 Max=7.83D-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=8.15D-08 Max=6.27D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=1.18D-08 Max=9.12D-08 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.59D-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 0.054789524 -0.014324322 -0.014766057 2 1 0.001000432 -0.000721916 -0.000699795 3 1 -0.003498792 0.001462160 0.001366383 4 6 -0.004824276 -0.011833800 -0.007526259 5 1 -0.001976789 0.000930713 0.002429123 6 6 -0.004784573 0.011852742 -0.007530249 7 6 0.054834209 0.014168197 -0.014769525 8 1 0.001006007 0.000719965 -0.000701904 9 1 -0.001978141 -0.000924134 0.002427976 10 1 -0.003505006 -0.001451140 0.001368956 11 6 -0.050473878 0.024541141 0.021335990 12 1 0.002451433 -0.001258165 -0.000578121 13 1 0.002523780 -0.001273588 -0.001560216 14 6 -0.050547330 -0.024403392 0.021340797 15 1 0.002529392 0.001266812 -0.001559390 16 1 0.002454007 0.001248727 -0.000577709 ------------------------------------------------------------------- Cartesian Forces: Max 0.054834209 RMS 0.017438284 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 = 0.000018824 at pt 45 Maximum DWI gradient std dev = 0.004529798 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 = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 1.04511 # 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 -0.263919 1.388568 0.492191 2 1 0 -0.216796 2.467787 0.391986 3 1 0 -0.105066 1.065485 1.520859 4 6 0 -1.241649 0.682233 -0.293456 5 1 0 -1.851444 1.241210 -0.999605 6 6 0 -1.243815 -0.678598 -0.293417 7 6 0 -0.268329 -1.387971 0.492202 8 1 0 -0.224335 -2.467290 0.391884 9 1 0 -1.855413 -1.235662 -0.999526 10 1 0 -0.108175 -1.065348 1.520786 11 6 0 1.404643 0.729018 -0.216818 12 1 0 1.372220 1.222324 -1.184531 13 1 0 2.065561 1.224662 0.488446 14 6 0 1.402539 -0.732950 -0.217099 15 1 0 2.061891 -1.230874 0.487981 16 1 0 1.368306 -1.225865 -1.184919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084885 0.000000 3 H 1.089850 1.803688 0.000000 4 C 1.439482 2.169875 2.174958 0.000000 5 H 2.183440 2.472467 3.071393 1.087636 0.000000 6 C 2.418791 3.379983 2.762277 1.360832 2.133911 7 C 2.776543 3.857405 2.665377 2.418751 3.412380 8 H 3.857366 4.935083 3.710702 3.379958 4.282137 9 H 3.412428 4.282162 3.835536 2.133908 2.476875 10 H 2.665327 3.710665 2.130836 2.762295 3.835566 11 C 1.929196 2.454185 2.326360 2.647814 3.387801 12 H 2.348614 2.561554 3.086440 2.813899 3.229019 13 H 2.335242 2.600734 2.408908 3.441401 4.190167 14 C 2.789447 3.638399 2.920229 3.000051 3.885618 15 H 3.502982 4.345310 3.322018 3.896665 4.861924 16 H 3.508863 4.317666 3.839576 3.353715 4.060491 6 7 8 9 10 6 C 0.000000 7 C 1.439437 0.000000 8 H 2.169884 1.084864 0.000000 9 H 1.087642 2.183412 2.472518 0.000000 10 H 2.174991 1.089825 1.803705 3.071452 0.000000 11 C 3.000262 2.789836 3.638746 3.885944 2.920211 12 H 3.354285 3.509484 4.318255 4.061224 3.839760 13 H 3.896880 3.503271 4.345510 4.862232 3.321897 14 C 2.648011 1.929756 2.454692 3.388091 2.326583 15 H 3.441407 2.335513 2.600921 4.190223 2.408998 16 H 2.813796 2.348955 2.562020 3.229060 3.086519 11 12 13 14 15 11 C 0.000000 12 H 1.086679 0.000000 13 H 1.086220 1.810961 0.000000 14 C 1.461970 2.181729 2.183950 0.000000 15 H 2.184009 3.048134 2.455538 1.086191 0.000000 16 H 2.181767 2.448192 3.048179 1.086652 1.810989 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): 4.4642455 4.0505967 2.5349628 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 144.5674750556 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:\Computational lab\Y3 Transition States\cyclohexene_TS_IRC3_PM6.chk" B after Tr= 0.000063 0.000000 0.000170 Rot= 1.000000 0.000000 -0.000104 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.817183870602E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-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=9.51D-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=3.25D-04 Max=3.11D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.87D-05 Max=6.69D-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=3.90D-07 Max=2.55D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 42 RMS=5.69D-08 Max=3.92D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=7.54D-09 Max=5.88D-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 0.059493049 -0.016422534 -0.017607060 2 1 0.001280396 -0.000846584 -0.000861903 3 1 -0.003459346 0.001560957 0.001102579 4 6 -0.003934246 -0.010018250 -0.007430397 5 1 -0.002220446 0.001089033 0.002845941 6 6 -0.003901382 0.010035150 -0.007434065 7 6 0.059550643 0.016255971 -0.017612615 8 1 0.001286976 0.000843989 -0.000864172 9 1 -0.002222441 -0.001081580 0.002844879 10 1 -0.003466344 -0.001550249 0.001105286 11 6 -0.055798472 0.024795615 0.023956858 12 1 0.002276770 -0.001483028 -0.000366324 13 1 0.002352904 -0.001501084 -0.001639191 14 6 -0.055877695 -0.024646193 0.023964576 15 1 0.002359454 0.001494900 -0.001638486 16 1 0.002280180 0.001473888 -0.000365907 ------------------------------------------------------------------- Cartesian Forces: Max 0.059550643 RMS 0.018979303 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 = 0.000014002 at pt 45 Maximum DWI gradient std dev = 0.003303594 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 = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 1.30638 # 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 -0.246428 1.383630 0.486771 2 1 0 -0.211940 2.464746 0.388766 3 1 0 -0.116505 1.070806 1.524333 4 6 0 -1.242621 0.679606 -0.295535 5 1 0 -1.859363 1.245179 -0.989332 6 6 0 -1.244778 -0.675966 -0.295498 7 6 0 -0.250820 -1.383081 0.486780 8 1 0 -0.219456 -2.464259 0.388656 9 1 0 -1.863340 -1.239604 -0.989256 10 1 0 -0.119639 -1.070634 1.524269 11 6 0 1.388083 0.736025 -0.209659 12 1 0 1.379487 1.217045 -1.185568 13 1 0 2.073243 1.219341 0.483009 14 6 0 1.385956 -0.739914 -0.209937 15 1 0 2.069596 -1.225573 0.482547 16 1 0 1.375585 -1.220615 -1.185954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086098 0.000000 3 H 1.091454 1.800469 0.000000 4 C 1.449157 2.171934 2.175568 0.000000 5 H 2.190801 2.469919 3.063735 1.087013 0.000000 6 C 2.418798 3.376248 2.763331 1.355574 2.133054 7 C 2.766714 3.849272 2.667605 2.418753 3.416733 8 H 3.849234 4.929011 3.714438 3.376222 4.283465 9 H 3.416785 4.283489 3.835044 2.133052 2.484787 10 H 2.667562 3.714405 2.141443 2.763353 3.835078 11 C 1.891040 2.430363 2.320042 2.632710 3.378318 12 H 2.338390 2.562797 3.098862 2.820718 3.244912 13 H 2.325485 2.604224 2.429283 3.448536 4.199268 14 C 2.767583 3.630642 2.922976 2.988609 3.883316 15 H 3.488828 4.339662 3.337322 3.899475 4.869062 16 H 3.494428 4.310670 3.850014 3.355397 4.072308 6 7 8 9 10 6 C 0.000000 7 C 1.449111 0.000000 8 H 2.171945 1.086075 0.000000 9 H 1.087018 2.190774 2.469975 0.000000 10 H 2.175604 1.091428 1.800492 3.063797 0.000000 11 C 2.988820 2.767967 3.630975 3.883637 2.922970 12 H 3.355963 3.495039 4.311241 4.073033 3.850204 13 H 3.899683 3.489109 4.339848 4.869360 3.337206 14 C 2.632902 1.891590 2.430849 3.378603 2.320272 15 H 3.448550 2.325759 2.604403 4.199332 2.429391 16 H 2.820613 2.338724 2.563240 3.244948 3.098952 11 12 13 14 15 11 C 0.000000 12 H 1.088050 0.000000 13 H 1.087579 1.807056 0.000000 14 C 1.475940 2.186683 2.188885 0.000000 15 H 2.188944 3.037308 2.444917 1.087549 0.000000 16 H 2.186721 2.437663 3.037359 1.088022 1.807089 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): 4.4806780 4.0934293 2.5516334 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 144.7267897148 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:\Computational lab\Y3 Transition States\cyclohexene_TS_IRC3_PM6.chk" B after Tr= 0.000017 0.000000 0.000178 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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.712736729678E-01 A.U. after 12 cycles NFock= 11 Conv=0.84D-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=2.02D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.74D-04 Max=2.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.66D-05 Max=5.73D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.20D-05 Max=1.13D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.06D-06 Max=1.52D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.71D-07 Max=1.88D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 31 RMS=3.98D-08 Max=2.37D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.11D-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 0.061438816 -0.017803986 -0.019818449 2 1 0.001543938 -0.000938734 -0.001010851 3 1 -0.003183909 0.001570672 0.000745046 4 6 -0.002726460 -0.007919131 -0.006935132 5 1 -0.002348265 0.001196505 0.003166208 6 6 -0.002700672 0.007932885 -0.006938445 7 6 0.061509340 0.017635922 -0.019827060 8 1 0.001551194 0.000935553 -0.001013200 9 1 -0.002350742 -0.001188605 0.003165295 10 1 -0.003191284 -0.001560998 0.000747616 11 6 -0.058645227 0.023689995 0.025566870 12 1 0.001919434 -0.001641142 -0.000108958 13 1 0.001990780 -0.001657747 -0.001604766 14 6 -0.058728267 -0.023536708 0.025578436 15 1 0.001997829 0.001652651 -0.001604173 16 1 0.001923495 0.001632869 -0.000108436 ------------------------------------------------------------------- Cartesian Forces: Max 0.061509340 RMS 0.019695719 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 = 0.000010187 at pt 45 Maximum DWI gradient std dev = 0.002475565 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 = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 1.56765 # 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 -0.228999 1.378481 0.480912 2 1 0 -0.206341 2.461503 0.385129 3 1 0 -0.126569 1.075972 1.526458 4 6 0 -1.243216 0.677613 -0.297405 5 1 0 -1.867420 1.249366 -0.978303 6 6 0 -1.245366 -0.673970 -0.297369 7 6 0 -0.233369 -1.377980 0.480918 8 1 0 -0.213831 -2.461027 0.385011 9 1 0 -1.871406 -1.243764 -0.978230 10 1 0 -0.129728 -1.075769 1.526403 11 6 0 1.371299 0.742475 -0.202291 12 1 0 1.385248 1.211418 -1.185689 13 1 0 2.079375 1.213687 0.477915 14 6 0 1.369148 -0.746321 -0.202565 15 1 0 2.075751 -1.219935 0.477455 16 1 0 1.381360 -1.215015 -1.186073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087485 0.000000 3 H 1.093238 1.796857 0.000000 4 C 1.457954 2.173298 2.175331 0.000000 5 H 2.197818 2.467267 3.055234 1.086349 0.000000 6 C 2.418942 3.372917 2.764118 1.351585 2.133036 7 C 2.756464 3.840773 2.669539 2.418892 3.420876 8 H 3.840736 4.922536 3.717644 3.372890 4.284857 9 H 3.420931 4.284880 3.833940 2.133034 2.493133 10 H 2.669504 3.717616 2.151743 2.764142 3.833977 11 C 1.852626 2.406048 2.311580 2.617048 3.368743 12 H 2.326212 2.561901 3.108002 2.825388 3.259494 13 H 2.314251 2.605792 2.446344 3.453709 4.207022 14 C 2.745177 3.621834 2.923601 2.976748 3.880709 15 H 3.473277 4.332374 3.349898 3.900852 4.874965 16 H 3.478264 4.301890 3.857498 3.355618 4.083003 6 7 8 9 10 6 C 0.000000 7 C 1.457909 0.000000 8 H 2.173311 1.087461 0.000000 9 H 1.086353 2.197793 2.467328 0.000000 10 H 2.175370 1.093211 1.796883 3.055299 0.000000 11 C 2.976960 2.745553 3.622153 3.881026 2.923607 12 H 3.356178 3.478862 4.302442 4.083719 3.857696 13 H 3.901054 3.473547 4.332546 4.875254 3.349787 14 C 2.617232 1.853160 2.406509 3.369020 2.311816 15 H 3.453730 2.314525 2.605963 4.207094 2.446470 16 H 2.825282 2.326535 2.562320 3.259527 3.108102 11 12 13 14 15 11 C 0.000000 12 H 1.089574 0.000000 13 H 1.089079 1.802608 0.000000 14 C 1.488798 2.190784 2.192968 0.000000 15 H 2.193026 3.025611 2.433625 1.089049 0.000000 16 H 2.190821 2.426436 3.025669 1.089546 1.802645 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): 4.4991176 4.1390479 2.5689925 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 144.9129607893 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:\Computational lab\Y3 Transition States\cyclohexene_TS_IRC3_PM6.chk" B after Tr= -0.000028 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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.606419076150E-01 A.U. after 13 cycles NFock= 12 Conv=0.26D-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=4.89D-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=1.75D-06 Max=1.13D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.97D-07 Max=1.33D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 22 RMS=2.82D-08 Max=1.57D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.57D-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 0.061318242 -0.018486580 -0.021367947 2 1 0.001770034 -0.000993184 -0.001142054 3 1 -0.002775495 0.001522529 0.000370284 4 6 -0.001447375 -0.006006885 -0.006253347 5 1 -0.002387539 0.001258470 0.003404894 6 6 -0.001427463 0.006017181 -0.006256306 7 6 0.061401148 0.018323696 -0.021380424 8 1 0.001777709 0.000989537 -0.001144447 9 1 -0.002390312 -0.001250450 0.003404180 10 1 -0.002782857 -0.001514258 0.000372501 11 6 -0.059504768 0.021818690 0.026331493 12 1 0.001475175 -0.001737839 0.000143343 13 1 0.001538769 -0.001747081 -0.001487110 14 6 -0.059590795 -0.021667746 0.026347498 15 1 0.001545897 0.001743248 -0.001486611 16 1 0.001479630 0.001730673 0.000144053 ------------------------------------------------------------------- Cartesian Forces: Max 0.061401148 RMS 0.019788215 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= -0.0038862374 Current lowest Hessian eigenvalue = 0.0003133009 Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007935 at pt 45 Maximum DWI gradient std dev = 0.001967096 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 = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 1.82893 # 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 -0.211674 1.373181 0.474647 2 1 0 -0.200002 2.458103 0.381042 3 1 0 -0.135226 1.080970 1.527337 4 6 0 -1.243455 0.676107 -0.299084 5 1 0 -1.875576 1.253740 -0.966479 6 6 0 -1.245600 -0.672462 -0.299049 7 6 0 -0.216019 -1.372724 0.474649 8 1 0 -0.207466 -2.457640 0.380916 9 1 0 -1.879572 -1.248111 -0.966408 10 1 0 -0.138409 -1.080742 1.527288 11 6 0 1.354346 0.748388 -0.194739 12 1 0 1.389501 1.205489 -1.184982 13 1 0 2.083961 1.207767 0.473260 14 6 0 1.352170 -0.752191 -0.195008 15 1 0 2.080361 -1.214026 0.472801 16 1 0 1.385629 -1.209109 -1.185363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089016 0.000000 3 H 1.095165 1.792953 0.000000 4 C 1.465996 2.174138 2.174373 0.000000 5 H 2.204469 2.464519 3.045945 1.085657 0.000000 6 C 2.419145 3.369902 2.764623 1.348570 2.133679 7 C 2.745908 3.832005 2.671197 2.419091 3.424806 8 H 3.831970 4.915750 3.720385 3.369874 4.286305 9 H 3.424864 4.286328 3.832248 2.133678 2.501854 10 H 2.671172 3.720363 2.161715 2.764649 3.832288 11 C 1.814073 2.381312 2.301083 2.600901 3.359071 12 H 2.312196 2.558905 3.113996 2.827989 3.272736 13 H 2.301587 2.605443 2.460070 3.457004 4.213419 14 C 2.722361 3.612072 2.922208 2.964479 3.877792 15 H 3.456453 4.323542 3.359744 3.900791 4.879635 16 H 3.460524 4.291421 3.862150 3.354342 4.092553 6 7 8 9 10 6 C 0.000000 7 C 1.465952 0.000000 8 H 2.174152 1.088991 0.000000 9 H 1.085661 2.204446 2.464586 0.000000 10 H 2.174413 1.095137 1.792982 3.046011 0.000000 11 C 2.964695 2.722727 3.612375 3.878106 2.922228 12 H 3.354898 3.461106 4.291953 4.093259 3.862354 13 H 3.900987 3.456710 4.323699 4.879915 3.359640 14 C 2.601075 1.814585 2.381745 3.359338 2.301321 15 H 3.457031 2.301858 2.605604 4.213497 2.460213 16 H 2.827881 2.312506 2.559299 3.272766 3.114104 11 12 13 14 15 11 C 0.000000 12 H 1.091219 0.000000 13 H 1.090683 1.797789 0.000000 14 C 1.500581 2.194073 2.196255 0.000000 15 H 2.196310 3.013236 2.421796 1.090653 0.000000 16 H 2.194108 2.414601 3.013301 1.091190 1.797828 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): 4.5195013 4.1873302 2.5869943 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 145.1251687536 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:\Computational lab\Y3 Transition States\cyclohexene_TS_IRC3_PM6.chk" B after Tr= -0.000069 0.000000 0.000207 Rot= 1.000000 0.000000 -0.000161 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.501181859069E-01 A.U. after 13 cycles NFock= 12 Conv=0.17D-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=1.06D-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=9.62D-06 Max=9.23D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.55D-06 Max=9.33D-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=1.55D-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 0.059505014 -0.018483131 -0.022229165 2 1 0.001943144 -0.001006775 -0.001252520 3 1 -0.002306506 0.001440884 0.000023955 4 6 -0.000232139 -0.004437311 -0.005497402 5 1 -0.002358809 0.001279955 0.003570738 6 6 -0.000216402 0.004444294 -0.005500023 7 6 0.059599218 0.018330760 -0.022246115 8 1 0.001951008 0.001002843 -0.001254923 9 1 -0.002361700 -0.001272080 0.003570251 10 1 -0.002313516 -0.001434145 0.000025648 11 6 -0.058643952 0.019505014 0.026334898 12 1 0.001011746 -0.001780639 0.000360539 13 1 0.001066120 -0.001775448 -0.001311735 14 6 -0.058732505 -0.019361710 0.026355588 15 1 0.001072955 0.001772827 -0.001311282 16 1 0.001016324 0.001774661 0.000361548 ------------------------------------------------------------------- Cartesian Forces: Max 0.059599218 RMS 0.019354041 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 = 0.000006795 at pt 67 Maximum DWI gradient std dev = 0.001660472 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 = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 2.09021 # 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 -0.194489 1.367789 0.468007 2 1 0 -0.192936 2.454602 0.376460 3 1 0 -0.142510 1.085836 1.527090 4 6 0 -1.243360 0.674965 -0.300595 5 1 0 -1.883832 1.258286 -0.953774 6 6 0 -1.245501 -0.671318 -0.300560 7 6 0 -0.198805 -1.367376 0.468003 8 1 0 -0.200372 -2.454154 0.376325 9 1 0 -1.887839 -1.252630 -0.953704 10 1 0 -0.145716 -1.085586 1.527047 11 6 0 1.337277 0.753785 -0.187022 12 1 0 1.392306 1.199274 -1.183551 13 1 0 2.087063 1.201622 0.469115 14 6 0 1.335074 -0.757547 -0.187284 15 1 0 2.083486 -1.207890 0.468658 16 1 0 1.388449 -1.202912 -1.183928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090663 0.000000 3 H 1.097204 1.788859 0.000000 4 C 1.473392 2.174604 2.172813 0.000000 5 H 2.210731 2.461671 3.035890 1.084948 0.000000 6 C 2.419355 3.367139 2.764865 1.346284 2.134837 7 C 2.735169 3.823079 2.672654 2.419296 3.428538 8 H 3.823047 4.908762 3.722785 3.367109 4.287821 9 H 3.428600 4.287844 3.830004 2.134836 2.510920 10 H 2.672639 3.722770 2.171424 2.764893 3.830047 11 C 1.775492 2.356235 2.288712 2.584337 3.349324 12 H 2.296510 2.553914 3.117066 2.828648 3.284717 13 H 2.287595 2.603256 2.470569 3.458546 4.218511 14 C 2.699264 3.601462 2.918971 2.951822 3.874590 15 H 3.438502 4.313288 3.366974 3.899333 4.883130 16 H 3.441379 4.279370 3.864171 3.351585 4.101012 6 7 8 9 10 6 C 0.000000 7 C 1.473350 0.000000 8 H 2.174620 1.090639 0.000000 9 H 1.084952 2.210713 2.461743 0.000000 10 H 2.172853 1.097177 1.788889 3.035954 0.000000 11 C 2.952041 2.699616 3.601748 3.874903 2.919004 12 H 3.352136 3.441941 4.279880 4.101708 3.864381 13 H 3.899524 3.438742 4.313429 4.883402 3.366875 14 C 2.584499 1.775972 2.356634 3.349578 2.288947 15 H 3.458578 2.287857 2.603403 4.218595 2.470726 16 H 2.828538 2.296802 2.554280 3.284743 3.117180 11 12 13 14 15 11 C 0.000000 12 H 1.092959 0.000000 13 H 1.092362 1.792763 0.000000 14 C 1.511333 2.196582 2.198793 0.000000 15 H 2.198844 3.000328 2.409515 1.092332 0.000000 16 H 2.196612 2.402189 3.000400 1.092931 1.792804 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): 4.5417117 4.2381288 2.6055671 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 145.3621164833 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:\Computational lab\Y3 Transition States\cyclohexene_TS_IRC3_PM6.chk" B after Tr= -0.000107 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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.399612349658E-01 A.U. after 11 cycles NFock= 10 Conv=0.83D-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=8.68D-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=9.26D-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 0.056161795 -0.017791042 -0.022368128 2 1 0.002051685 -0.000977234 -0.001340154 3 1 -0.001827114 0.001344107 -0.000267410 4 6 0.000844880 -0.003215366 -0.004720479 5 1 -0.002276535 0.001264359 0.003666499 6 6 0.000858129 0.003219447 -0.004722809 7 6 0.056265468 0.017653748 -0.022389846 8 1 0.002059523 0.000973213 -0.001342538 9 1 -0.002279353 -0.001256848 0.003666258 10 1 -0.001833489 -0.001338864 -0.000266351 11 6 -0.056168344 0.016904511 0.025602153 12 1 0.000576332 -0.001776374 0.000525858 13 1 0.000619353 -0.001749197 -0.001099057 14 6 -0.056258698 -0.016773498 0.025627423 15 1 0.000625583 0.001747591 -0.001098610 16 1 0.000580785 0.001771446 0.000527191 ------------------------------------------------------------------- Cartesian Forces: Max 0.056265468 RMS 0.018426336 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 = 0.000006510 at pt 29 Maximum DWI gradient std dev = 0.001488835 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 2.35150 # 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 -0.177481 1.362377 0.461012 2 1 0 -0.185143 2.451064 0.371297 3 1 0 -0.148500 1.090651 1.525839 4 6 0 -1.242945 0.674089 -0.301956 5 1 0 -1.892238 1.263008 -0.940033 6 6 0 -1.245082 -0.670441 -0.301921 7 6 0 -0.181762 -1.362004 0.461000 8 1 0 -0.192550 -2.450630 0.371154 9 1 0 -1.896254 -1.257324 -0.939964 10 1 0 -0.151729 -1.090384 1.525799 11 6 0 1.320136 0.758676 -0.179153 12 1 0 1.393758 1.192749 -1.181503 13 1 0 2.088774 1.195269 0.465536 14 6 0 1.317905 -0.762399 -0.179407 15 1 0 2.085219 -1.201541 0.465081 16 1 0 1.389917 -1.196404 -1.181875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092405 0.000000 3 H 1.099332 1.784666 0.000000 4 C 1.480228 2.174823 2.170752 0.000000 5 H 2.216572 2.458706 3.025038 1.084228 0.000000 6 C 2.419543 3.364594 2.764895 1.344532 2.136404 7 C 2.724384 3.814125 2.674042 2.419480 3.432100 8 H 3.814095 4.901700 3.725038 3.364562 4.289436 9 H 3.432164 4.289459 3.827246 2.136405 2.520336 10 H 2.674037 3.725030 2.181038 2.764924 3.827291 11 C 1.736987 2.330888 2.274664 2.567415 3.339556 12 H 2.279347 2.547053 3.117481 2.827511 3.295606 13 H 2.272412 2.599346 2.478020 3.458471 4.222401 14 C 2.676002 3.590094 2.914104 2.938787 3.871155 15 H 3.419576 4.301728 3.371773 3.896538 4.885541 16 H 3.420990 4.265816 3.863815 3.347382 4.108496 6 7 8 9 10 6 C 0.000000 7 C 1.480188 0.000000 8 H 2.174840 1.092381 0.000000 9 H 1.084230 2.216561 2.458783 0.000000 10 H 2.170791 1.099306 1.784696 3.025099 0.000000 11 C 2.939012 2.676337 3.590362 3.871467 2.914150 12 H 3.347928 3.421527 4.266302 4.109183 3.864028 13 H 3.896724 3.419795 4.301851 4.885805 3.371679 14 C 2.567561 1.737426 2.331248 3.339793 2.274890 15 H 3.458506 2.272657 2.599476 4.222486 2.478188 16 H 2.827398 2.279614 2.547388 3.295627 3.117597 11 12 13 14 15 11 C 0.000000 12 H 1.094781 0.000000 13 H 1.094094 1.787678 0.000000 14 C 1.521077 2.198307 2.200603 0.000000 15 H 2.200646 2.986969 2.396813 1.094066 0.000000 16 H 2.198331 2.389156 2.987049 1.094755 1.787718 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): 4.5656060 4.2913035 2.6246229 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 145.6223526822 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:\Computational lab\Y3 Transition States\cyclohexene_TS_IRC3_PM6.chk" B after Tr= -0.000143 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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.304229729517E-01 A.U. after 11 cycles NFock= 10 Conv=0.78D-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=9.99D-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=3.12D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.90D-06 Max=7.65D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.32D-06 Max=6.66D-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 0.051316121 -0.016387579 -0.021737064 2 1 0.002086131 -0.000902338 -0.001403192 3 1 -0.001372443 0.001246020 -0.000488623 4 6 0.001736779 -0.002288317 -0.003942653 5 1 -0.002150337 0.001212710 0.003689167 6 6 0.001749011 0.002290062 -0.003944775 7 6 0.051426266 0.016269414 -0.021763345 8 1 0.002093719 0.000898430 -0.001405531 9 1 -0.002152879 -0.001205744 0.003689181 10 1 -0.001377972 -0.001242118 -0.000488244 11 6 -0.052068974 0.014077293 0.024116557 12 1 0.000202040 -0.001729195 0.000630156 13 1 0.000230253 -0.001672810 -0.000864858 14 6 -0.052159523 -0.013962868 0.024145787 15 1 0.000235635 0.001671935 -0.000864386 16 1 0.000206174 0.001725106 0.000631822 ------------------------------------------------------------------- Cartesian Forces: Max 0.052159523 RMS 0.016998598 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 = 0.000006750 at pt 29 Maximum DWI gradient std dev = 0.001431134 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 2.61279 # 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 -0.160693 1.357029 0.453667 2 1 0 -0.176587 2.447569 0.365404 3 1 0 -0.153312 1.095569 1.523690 4 6 0 -1.242214 0.673407 -0.303183 5 1 0 -1.900910 1.267930 -0.924985 6 6 0 -1.244347 -0.669758 -0.303149 7 6 0 -0.164936 -1.356693 0.453646 8 1 0 -0.183964 -2.447150 0.365251 9 1 0 -1.904936 -1.262219 -0.924915 10 1 0 -0.156561 -1.095289 1.523651 11 6 0 1.302970 0.763047 -0.171137 12 1 0 1.393976 1.185842 -1.178938 13 1 0 2.089196 1.188683 0.462578 14 6 0 1.300708 -0.766734 -0.171380 15 1 0 2.085661 -1.194959 0.462125 16 1 0 1.390150 -1.189513 -1.179302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094221 0.000000 3 H 1.101528 1.780469 0.000000 4 C 1.486556 2.174907 2.168270 0.000000 5 H 2.221930 2.455594 3.013274 1.083502 0.000000 6 C 2.419699 3.362262 2.764793 1.343167 2.138315 7 C 2.713725 3.805303 2.675579 2.419633 3.435531 8 H 3.805277 4.894724 3.727436 3.362227 4.291205 9 H 3.435598 4.291228 3.824006 2.138317 2.530153 10 H 2.675583 3.727436 2.190861 2.764823 3.824052 11 C 1.698678 2.305337 2.259152 2.550184 3.329871 12 H 2.260906 2.538427 3.115517 2.824718 3.305677 13 H 2.256196 2.593841 2.482634 3.456905 4.225229 14 C 2.652687 3.578028 2.907853 2.925377 3.867575 15 H 3.399827 4.288954 3.374380 3.892460 4.886988 16 H 3.399497 4.250782 3.861353 3.341766 4.115189 6 7 8 9 10 6 C 0.000000 7 C 1.486521 0.000000 8 H 2.174924 1.094199 0.000000 9 H 1.083504 2.221926 2.455675 0.000000 10 H 2.168306 1.101505 1.780497 3.013330 0.000000 11 C 2.925608 2.652999 3.578275 3.867887 2.907912 12 H 3.342305 3.400003 4.251240 4.115866 3.861568 13 H 3.892641 3.400019 4.289057 4.887244 3.374290 14 C 2.550308 1.699065 2.305650 3.330087 2.259361 15 H 3.456940 2.256417 2.593948 4.225313 2.482808 16 H 2.824600 2.261141 2.538726 3.305691 3.115630 11 12 13 14 15 11 C 0.000000 12 H 1.096676 0.000000 13 H 1.095861 1.782670 0.000000 14 C 1.529783 2.199188 2.201652 0.000000 15 H 2.201684 2.973168 2.383644 1.095836 0.000000 16 H 2.199202 2.375359 2.973256 1.096653 1.782708 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): 4.5910301 4.3467411 2.6440548 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 145.9044294913 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:\Computational lab\Y3 Transition States\cyclohexene_TS_IRC3_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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.217663174793E-01 A.U. after 12 cycles NFock= 11 Conv=0.43D-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=9.47D-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 0.044911607 -0.014230324 -0.020274023 2 1 0.002036846 -0.000779545 -0.001439652 3 1 -0.000967737 0.001157270 -0.000630556 4 6 0.002402700 -0.001589610 -0.003164322 5 1 -0.001985562 0.001122581 0.003629076 6 6 0.002415123 0.001589747 -0.003166341 7 6 0.045023441 0.014134803 -0.020303878 8 1 0.002043923 0.000775945 -0.001441896 9 1 -0.001987617 -0.001116328 0.003629330 10 1 -0.000972288 -0.001154487 -0.000630841 11 6 -0.046255165 0.011036037 0.021831909 12 1 -0.000086855 -0.001639160 0.000668708 13 1 -0.000078449 -0.001547554 -0.000621198 14 6 -0.046342717 -0.010942084 0.021863707 15 1 -0.000074072 0.001547068 -0.000620675 16 1 -0.000083180 0.001635642 0.000670651 ------------------------------------------------------------------- Cartesian Forces: Max 0.046342717 RMS 0.015039828 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 = 0.000007284 at pt 19 Maximum DWI gradient std dev = 0.001509202 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 2.87409 # 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 -0.144195 1.351876 0.445947 2 1 0 -0.167166 2.444231 0.358490 3 1 0 -0.157093 1.100871 1.520721 4 6 0 -1.241154 0.672864 -0.304282 5 1 0 -1.910082 1.273103 -0.908151 6 6 0 -1.243281 -0.669216 -0.304249 7 6 0 -0.148393 -1.351573 0.445912 8 1 0 -0.174510 -2.443828 0.358327 9 1 0 -1.914117 -1.267363 -0.908080 10 1 0 -0.160361 -1.100580 1.520680 11 6 0 1.285838 0.766838 -0.162963 12 1 0 1.393087 1.178408 -1.175942 13 1 0 2.088427 1.181797 0.460324 14 6 0 1.283542 -0.770492 -0.163193 15 1 0 2.084911 -1.188076 0.459874 16 1 0 1.389278 -1.182096 -1.176296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096092 0.000000 3 H 1.103771 1.776372 0.000000 4 C 1.492387 2.174962 2.165414 0.000000 5 H 2.226689 2.452280 3.000343 1.082779 0.000000 6 C 2.419834 3.360179 2.764694 1.342082 2.140543 7 C 2.703452 3.796857 2.677643 2.419765 3.438890 8 H 3.796836 4.888065 3.730464 3.360142 4.293222 9 H 3.438957 4.293247 3.820307 2.140545 2.540470 10 H 2.677658 3.730471 2.201454 2.764725 3.820355 11 C 1.660732 2.279644 2.242414 2.532684 3.320469 12 H 2.241394 2.528078 3.111440 2.820389 3.315359 13 H 2.239137 2.586853 2.484623 3.453946 4.227191 14 C 2.629435 3.565270 2.900517 2.911575 3.863998 15 H 3.379417 4.275018 3.375093 3.887125 4.887624 16 H 3.377013 4.234186 3.857085 3.334735 4.121369 6 7 8 9 10 6 C 0.000000 7 C 1.492358 0.000000 8 H 2.174978 1.096072 0.000000 9 H 1.082780 2.226694 2.452364 0.000000 10 H 2.165446 1.103751 1.776395 3.000392 0.000000 11 C 2.911813 2.629718 3.565493 3.864309 2.900586 12 H 3.335267 3.377481 4.234612 4.122032 3.857299 13 H 3.887300 3.379577 4.275096 4.887870 3.375003 14 C 2.532783 1.661055 2.279902 3.320656 2.242597 15 H 3.453978 2.239325 2.586931 4.227270 2.484796 16 H 2.820262 2.241588 2.528334 3.315363 3.111544 11 12 13 14 15 11 C 0.000000 12 H 1.098644 0.000000 13 H 1.097646 1.777885 0.000000 14 C 1.537332 2.199062 2.201828 0.000000 15 H 2.201848 2.958844 2.369875 1.097625 0.000000 16 H 2.199065 2.360507 2.958939 1.098624 1.777918 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): 4.6178048 4.4043591 2.6637127 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 146.2068182021 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:\Computational lab\Y3 Transition States\cyclohexene_TS_IRC3_PM6.chk" B after Tr= -0.000216 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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.142750616290E-01 A.U. after 11 cycles NFock= 10 Conv=0.79D-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=8.60D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.49D-03 Max=8.90D-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=5.15D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.38D-07 Max=8.92D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.70D-08 Max=8.35D-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 0.036854055 -0.011264330 -0.017908182 2 1 0.001891355 -0.000606170 -0.001446561 3 1 -0.000632117 0.001086589 -0.000687312 4 6 0.002790441 -0.001056288 -0.002370910 5 1 -0.001782856 0.000986324 0.003466762 6 6 0.002803944 0.001055715 -0.002372971 7 6 0.036960151 0.011194161 -0.017939457 8 1 0.001897590 0.000603053 -0.001448624 9 1 -0.001784199 -0.000980942 0.003467207 10 1 -0.000635660 -0.001084646 -0.000688160 11 6 -0.038585760 0.007787038 0.018684903 12 1 -0.000270378 -0.001500226 0.000639567 13 1 -0.000288936 -0.001369844 -0.000377637 14 6 -0.038664763 -0.007716822 0.018716772 15 1 -0.000285631 0.001369389 -0.000377052 16 1 -0.000267237 0.001496998 0.000641654 ------------------------------------------------------------------- Cartesian Forces: Max 0.038664763 RMS 0.012508151 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 = 0.000007993 at pt 19 Maximum DWI gradient std dev = 0.001814115 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 = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 3.13537 # 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 -0.128121 1.347159 0.437761 2 1 0 -0.156653 2.441260 0.349946 3 1 0 -0.160044 1.107127 1.516957 4 6 0 -1.239723 0.672424 -0.305237 5 1 0 -1.920230 1.278602 -0.888630 6 6 0 -1.241843 -0.668776 -0.305205 7 6 0 -0.132270 -1.346885 0.437712 8 1 0 -0.163964 -2.440874 0.349771 9 1 0 -1.924271 -1.272832 -0.888556 10 1 0 -0.163330 -1.106825 1.516911 11 6 0 1.268851 0.769897 -0.154594 12 1 0 1.391257 1.170180 -1.172585 13 1 0 2.086546 1.174478 0.458947 14 6 0 1.266519 -0.773522 -0.154809 15 1 0 2.083046 -1.180761 0.458501 16 1 0 1.387464 -1.173886 -1.172927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097990 0.000000 3 H 1.106028 1.772524 0.000000 4 C 1.497656 2.175106 2.162190 0.000000 5 H 2.230621 2.448683 2.985718 1.082077 0.000000 6 C 2.419994 3.358450 2.764850 1.341201 2.143099 7 C 2.694048 3.789240 2.680992 2.419924 3.442262 8 H 3.789224 4.882139 3.735056 3.358410 4.295650 9 H 3.442329 4.295677 3.816176 2.143103 2.551438 10 H 2.681015 3.735072 2.213954 2.764881 3.816227 11 C 1.623468 2.253902 2.224758 2.514982 3.311771 12 H 2.221046 2.515903 3.105502 2.814624 3.325407 13 H 2.221491 2.578480 2.484168 3.449653 4.228601 14 C 2.606424 3.551762 2.892529 2.897350 3.860709 15 H 3.358582 4.259938 3.374346 3.880514 4.887684 16 H 3.353652 4.215770 3.851399 3.326237 4.127513 6 7 8 9 10 6 C 0.000000 7 C 1.497635 0.000000 8 H 2.175120 1.097975 0.000000 9 H 1.082077 2.230636 2.448766 0.000000 10 H 2.162217 1.106013 1.772541 2.985756 0.000000 11 C 2.897593 2.606671 3.551955 3.861019 2.892604 12 H 3.326758 3.354073 4.216157 4.128160 3.851607 13 H 3.880682 3.358701 4.259986 4.887919 3.374252 14 C 2.515049 1.623711 2.254094 3.311923 2.224906 15 H 3.449676 2.221634 2.578519 4.228668 2.484332 16 H 2.814486 2.221188 2.516107 3.325394 3.105589 11 12 13 14 15 11 C 0.000000 12 H 1.100688 0.000000 13 H 1.099429 1.773511 0.000000 14 C 1.543420 2.197590 2.200874 0.000000 15 H 2.200878 2.943796 2.355241 1.099413 0.000000 16 H 2.197580 2.344068 2.943898 1.100674 1.773538 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): 4.6456392 4.4640653 2.6833072 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 146.5271585268 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:\Computational lab\Y3 Transition States\cyclohexene_TS_IRC3_PM6.chk" B after Tr= -0.000262 0.000000 0.000405 Rot= 1.000000 0.000000 -0.000301 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.825336510229E-02 A.U. after 11 cycles NFock= 10 Conv=0.68D-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=8.73D-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 0.027087901 -0.007446776 -0.014579428 2 1 0.001630124 -0.000381002 -0.001418392 3 1 -0.000381171 0.001041829 -0.000655371 4 6 0.002812491 -0.000633403 -0.001529975 5 1 -0.001534976 0.000787106 0.003165112 6 6 0.002827463 0.000633246 -0.001532290 7 6 0.027177254 0.007403245 -0.014608328 8 1 0.001635070 0.000378495 -0.001420142 9 1 -0.001535348 -0.000782733 0.003165653 10 1 -0.000383806 -0.001040407 -0.000656559 11 6 -0.028925542 0.004392224 0.014618739 12 1 -0.000328046 -0.001296501 0.000544029 13 1 -0.000385440 -0.001128672 -0.000143208 14 6 -0.028987401 -0.004347933 0.014646721 15 1 -0.000383150 0.001127943 -0.000142587 16 1 -0.000325422 0.001293339 0.000546025 ------------------------------------------------------------------- Cartesian Forces: Max 0.028987401 RMS 0.009375681 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 = 0.000008676 at pt 19 Maximum DWI gradient std dev = 0.002627345 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 = 0.26123 NET REACTION COORDINATE UP TO THIS POINT = 3.39660 # 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 -0.112830 1.343485 0.428857 2 1 0 -0.144585 2.439158 0.338232 3 1 0 -0.162520 1.115779 1.512307 4 6 0 -1.237849 0.672064 -0.305940 5 1 0 -1.932466 1.284477 -0.864516 6 6 0 -1.239958 -0.668416 -0.305911 7 6 0 -0.116925 -1.343232 0.428789 8 1 0 -0.151862 -2.438790 0.338045 9 1 0 -1.936507 -1.278673 -0.864437 10 1 0 -0.165826 -1.115466 1.512252 11 6 0 1.252342 0.771856 -0.145943 12 1 0 1.388823 1.160654 -1.168891 13 1 0 2.083604 1.166512 0.458902 14 6 0 1.249974 -0.775460 -0.146140 15 1 0 2.080119 -1.172804 0.458461 16 1 0 1.385050 -1.164387 -1.169218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099874 0.000000 3 H 1.108234 1.769211 0.000000 4 C 1.502132 2.175501 2.158527 0.000000 5 H 2.233243 2.444670 2.968241 1.081457 0.000000 6 C 2.420340 3.357347 2.765888 1.340481 2.146018 7 C 2.686720 3.783576 2.687531 2.420272 3.445821 8 H 3.783565 4.877953 3.743523 3.357305 4.298769 9 H 3.445884 4.298798 3.811737 2.146023 2.563153 10 H 2.687562 3.743545 2.231247 2.765921 3.811793 11 C 1.587718 2.228391 2.206788 2.497320 3.304864 12 H 2.200270 2.501466 3.097984 2.807634 3.337505 13 H 2.203756 2.568855 2.481393 3.444055 4.230150 14 C 2.584141 3.537398 2.884852 2.882729 3.858410 15 H 3.337905 4.243824 3.373075 3.872565 4.887672 16 H 3.329701 4.194965 3.845089 3.316233 4.134693 6 7 8 9 10 6 C 0.000000 7 C 1.502120 0.000000 8 H 2.175513 1.099864 0.000000 9 H 1.081456 2.233267 2.444747 0.000000 10 H 2.158548 1.108224 1.769221 2.968265 0.000000 11 C 2.882973 2.584339 3.537553 3.858712 2.884925 12 H 3.316734 3.330061 4.195303 4.135315 3.845281 13 H 3.872720 3.337971 4.243833 4.887888 3.372967 14 C 2.497348 1.587868 2.228508 3.304971 2.206889 15 H 3.444065 2.203844 2.568844 4.230195 2.481538 16 H 2.807482 2.200350 2.501608 3.337468 3.098046 11 12 13 14 15 11 C 0.000000 12 H 1.102821 0.000000 13 H 1.101175 1.769877 0.000000 14 C 1.547318 2.194046 2.198242 0.000000 15 H 2.198232 2.927661 2.339319 1.101166 0.000000 16 H 2.194024 2.325045 2.927771 1.102814 1.769896 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): 4.6736796 4.5254246 2.7019896 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 146.8581739993 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:\Computational lab\Y3 Transition States\cyclohexene_TS_IRC3_PM6.chk" B after Tr= -0.000334 0.000000 0.000501 Rot= 1.000000 0.000000 -0.000363 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.399885560859E-02 A.U. after 11 cycles NFock= 10 Conv=0.76D-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=8.45D-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=5.94D-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=9.52D-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 0.015828919 -0.002845247 -0.010315592 2 1 0.001219459 -0.000112023 -0.001342812 3 1 -0.000226823 0.001029491 -0.000537492 4 6 0.002294049 -0.000273578 -0.000577422 5 1 -0.001214341 0.000489534 0.002650052 6 6 0.002309983 0.000275350 -0.000580247 7 6 0.015886827 0.002826873 -0.010336390 8 1 0.001222492 0.000110226 -0.001344010 9 1 -0.001213490 -0.000486316 0.002650471 10 1 -0.000228857 -0.001028261 -0.000538660 11 6 -0.017338271 0.001131231 0.009664095 12 1 -0.000232554 -0.000994234 0.000392035 13 1 -0.000353349 -0.000801559 0.000069568 14 6 -0.017371840 -0.001112990 0.009682701 15 1 -0.000351849 0.000800426 0.000070156 16 1 -0.000230353 0.000991076 0.000393547 ------------------------------------------------------------------- Cartesian Forces: Max 0.017371840 RMS 0.005712894 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 = 0.000008737 at pt 19 Maximum DWI gradient std dev = 0.005019796 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 = 0.26094 NET REACTION COORDINATE UP TO THIS POINT = 3.65754 # 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 -0.099780 1.343050 0.418443 2 1 0 -0.130426 2.439690 0.318252 3 1 0 -0.165459 1.131900 1.506339 4 6 0 -1.235619 0.671795 -0.305755 5 1 0 -1.949850 1.290088 -0.831606 6 6 0 -1.237708 -0.668142 -0.305729 7 6 0 -0.103827 -1.342808 0.418356 8 1 0 -0.137677 -2.439340 0.318053 9 1 0 -1.953871 -1.284238 -0.831526 10 1 0 -0.168795 -1.131567 1.506271 11 6 0 1.237995 0.771845 -0.136895 12 1 0 1.387444 1.149154 -1.164671 13 1 0 2.079726 1.157930 0.461832 14 6 0 1.235605 -0.775441 -0.137077 15 1 0 2.076260 -1.164242 0.461399 16 1 0 1.383701 -1.152933 -1.164981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101634 0.000000 3 H 1.110142 1.767227 0.000000 4 C 1.505050 2.176302 2.154211 0.000000 5 H 2.233425 2.440094 2.945346 1.081171 0.000000 6 C 2.421610 3.357684 2.770101 1.339939 2.149036 7 C 2.685860 3.783915 2.704012 2.421552 3.449978 8 H 3.783912 4.879036 3.763848 3.357645 4.302827 9 H 3.450031 4.302857 3.808117 2.149043 2.574330 10 H 2.704045 3.763873 2.263469 2.770139 3.808181 11 C 1.557022 2.204868 2.190785 2.481389 3.303567 12 H 2.180753 2.483642 3.089676 2.801084 3.356833 13 H 2.187784 2.558964 2.476394 3.437591 4.234138 14 C 2.565123 3.522844 2.881275 2.868779 3.859521 15 H 3.320167 4.228272 3.374829 3.863690 4.889290 16 H 3.307246 4.171271 3.841394 3.305865 4.146330 6 7 8 9 10 6 C 0.000000 7 C 1.505045 0.000000 8 H 2.176308 1.101631 0.000000 9 H 1.081169 2.233450 2.440155 0.000000 10 H 2.154225 1.110137 1.767230 2.945353 0.000000 11 C 2.869002 2.565257 3.522947 3.859792 2.881324 12 H 3.306323 3.307527 4.171541 4.146899 3.841549 13 H 3.863814 3.320163 4.228227 4.889465 3.374684 14 C 2.481377 1.557077 2.204906 3.303618 2.190835 15 H 3.437584 2.187811 2.558894 4.234148 2.476509 16 H 2.800914 2.180767 2.483712 3.356757 3.089707 11 12 13 14 15 11 C 0.000000 12 H 1.104998 0.000000 13 H 1.102745 1.767723 0.000000 14 C 1.547287 2.187023 2.192978 0.000000 15 H 2.192960 2.910390 2.322174 1.102742 0.000000 16 H 2.186998 2.302090 2.910509 1.104998 1.767732 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): 4.6972518 4.5843053 2.7156206 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 147.1566408128 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:\Computational lab\Y3 Transition States\cyclohexene_TS_IRC3_PM6.chk" B after Tr= -0.000474 0.000000 0.000620 Rot= 1.000000 0.000000 -0.000449 0.000000 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.165388359153E-02 A.U. after 11 cycles NFock= 10 Conv=0.54D-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=8.06D-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 0.004757615 0.001784271 -0.005689266 2 1 0.000622737 0.000131654 -0.001186860 3 1 -0.000157221 0.001036435 -0.000374462 4 6 0.000890828 0.000049132 0.000588336 5 1 -0.000732365 0.000038191 0.001785157 6 6 0.000904911 -0.000043559 0.000584779 7 6 0.004772246 -0.001784905 -0.005696230 8 1 0.000623225 -0.000132649 -0.001187127 9 1 -0.000730247 -0.000036348 0.001784980 10 1 -0.000159250 -0.001035173 -0.000375128 11 6 -0.005248671 -0.000926951 0.004416505 12 1 0.000045113 -0.000541335 0.000228267 13 1 -0.000194371 -0.000368526 0.000235269 14 6 -0.005248252 0.000923803 0.004421311 15 1 -0.000193267 0.000367408 0.000235647 16 1 0.000046968 0.000538551 0.000228822 ------------------------------------------------------------------- Cartesian Forces: Max 0.005696230 RMS 0.002186402 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 = 0.000006303 at pt 33 Maximum DWI gradient std dev = 0.014500860 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 = 0.25792 NET REACTION COORDINATE UP TO THIS POINT = 3.91546 # 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 -0.094265 1.351132 0.406076 2 1 0 -0.119354 2.446688 0.281444 3 1 0 -0.169588 1.165613 1.498729 4 6 0 -1.235403 0.671676 -0.301989 5 1 0 -1.972687 1.290401 -0.795027 6 6 0 -1.237458 -0.668004 -0.301974 7 6 0 -0.098304 -1.350886 0.405982 8 1 0 -0.126623 -2.446352 0.281254 9 1 0 -1.976647 -1.284484 -0.794967 10 1 0 -0.172997 -1.165239 1.498653 11 6 0 1.233230 0.770089 -0.128934 12 1 0 1.394925 1.139603 -1.159172 13 1 0 2.076269 1.152332 0.471870 14 6 0 1.230856 -0.773708 -0.129112 15 1 0 2.072834 -1.158667 0.471444 16 1 0 1.391230 -1.143460 -1.159473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102908 0.000000 3 H 1.110847 1.767898 0.000000 4 C 1.505062 2.176380 2.150005 0.000000 5 H 2.230427 2.435289 2.920283 1.081432 0.000000 6 C 2.425931 3.360334 2.782990 1.339681 2.149188 7 C 2.702021 3.799674 2.744439 2.425896 3.454291 8 H 3.799673 4.893046 3.811874 3.360307 4.304608 9 H 3.454322 4.304631 3.811755 2.149193 2.574887 10 H 2.744457 3.811888 2.330854 2.783033 3.811825 11 C 1.544697 2.192916 2.184863 2.476647 3.315465 12 H 2.170814 2.465135 3.084285 2.805769 3.390597 13 H 2.180611 2.555852 2.469512 3.434684 4.244777 14 C 2.560726 3.516046 2.893454 2.863818 3.868678 15 H 3.316577 4.223787 3.389108 3.859117 4.895725 16 H 3.298580 4.152983 3.851494 3.305934 4.168025 6 7 8 9 10 6 C 0.000000 7 C 1.505059 0.000000 8 H 2.176381 1.102907 0.000000 9 H 1.081429 2.230439 2.435319 0.000000 10 H 2.150018 1.110844 1.767898 2.920285 0.000000 11 C 2.863976 2.560792 3.516098 3.868874 2.893442 12 H 3.306308 3.298784 4.153192 4.168494 3.851585 13 H 3.859177 3.316506 4.223694 4.895823 3.388896 14 C 2.476617 1.544710 2.192918 3.315469 2.184885 15 H 3.434671 2.180614 2.555761 4.244753 2.469608 16 H 2.805595 2.170803 2.465177 3.390480 3.084301 11 12 13 14 15 11 C 0.000000 12 H 1.106379 0.000000 13 H 1.103535 1.767679 0.000000 14 C 1.543799 2.179151 2.187586 0.000000 15 H 2.187576 2.898364 2.311002 1.103534 0.000000 16 H 2.179138 2.283065 2.898486 1.106381 1.767683 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): 4.6962652 4.6135547 2.7083656 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 147.2165114378 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:\Computational lab\Y3 Transition States\cyclohexene_TS_IRC3_PM6.chk" B after Tr= -0.000490 0.000000 0.000344 Rot= 1.000000 0.000000 -0.000306 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.587143266188E-03 A.U. after 11 cycles NFock= 10 Conv=0.39D-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=5.37D-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=9.38D-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 0.000441174 0.003136155 -0.003416654 2 1 0.000154928 0.000054633 -0.000940305 3 1 -0.000067458 0.000932739 -0.000337087 4 6 -0.000627568 0.000150599 0.001533641 5 1 -0.000260833 -0.000239622 0.000835991 6 6 -0.000619603 -0.000143194 0.001529981 7 6 0.000436425 -0.003134035 -0.003416830 8 1 0.000154457 -0.000055079 -0.000939850 9 1 -0.000259024 0.000240183 0.000834997 10 1 -0.000069790 -0.000931705 -0.000337102 11 6 0.000128503 -0.000310178 0.001844045 12 1 0.000301779 -0.000150434 0.000178133 13 1 -0.000076335 -0.000070383 0.000304572 14 6 0.000135959 0.000301699 0.001843597 15 1 -0.000075563 0.000070087 0.000304703 16 1 0.000302950 0.000148536 0.000178171 ------------------------------------------------------------------- Cartesian Forces: Max 0.003416830 RMS 0.001135295 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 = 0.000000302 at pt 82 Maximum DWI gradient std dev = 0.029673282 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 = 0.25037 NET REACTION COORDINATE UP TO THIS POINT = 4.16583 # 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 -0.093035 1.361930 0.393632 2 1 0 -0.114962 2.454654 0.240757 3 1 0 -0.171684 1.203997 1.490363 4 6 0 -1.238233 0.671570 -0.295373 5 1 0 -1.990285 1.286486 -0.770908 6 6 0 -1.240265 -0.667876 -0.295373 7 6 0 -0.097094 -1.361678 0.393538 8 1 0 -0.122268 -2.454321 0.240589 9 1 0 -1.994187 -1.280512 -0.770885 10 1 0 -0.175194 -1.203585 1.490282 11 6 0 1.235035 0.769573 -0.122795 12 1 0 1.410683 1.135628 -1.152431 13 1 0 2.073235 1.150179 0.486462 14 6 0 1.232681 -0.773220 -0.122974 15 1 0 2.069828 -1.156519 0.486042 16 1 0 1.407027 -1.139564 -1.152729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103584 0.000000 3 H 1.110832 1.768863 0.000000 4 C 1.504262 2.174525 2.147058 0.000000 5 H 2.227421 2.430005 2.903009 1.081590 0.000000 6 C 2.431250 3.362132 2.799040 1.339448 2.146670 7 C 2.723611 3.819431 2.791286 2.431233 3.457293 8 H 3.819430 4.908981 3.866222 3.362117 4.301889 9 H 3.457308 4.301903 3.821982 2.146673 2.567001 10 H 2.791282 3.866219 2.407585 2.799075 3.822040 11 C 1.543163 2.189557 2.184002 2.481218 3.330156 12 H 2.168569 2.451203 3.081059 2.822526 3.425624 13 H 2.178573 2.559342 2.459751 3.436008 4.255791 14 C 2.565788 3.516762 2.912814 2.867500 3.879397 15 H 3.321008 4.227770 3.406622 3.859506 4.902317 16 H 3.301347 4.144473 3.869179 3.318534 4.192044 6 7 8 9 10 6 C 0.000000 7 C 1.504260 0.000000 8 H 2.174525 1.103583 0.000000 9 H 1.081589 2.227426 2.430018 0.000000 10 H 2.147073 1.110829 1.768863 2.903020 0.000000 11 C 2.867604 2.565814 3.516790 3.879529 2.912751 12 H 3.318840 3.301507 4.144656 4.192427 3.869219 13 H 3.859517 3.320902 4.227660 4.902357 3.406361 14 C 2.481185 1.543169 2.189558 3.330137 2.184015 15 H 3.436000 2.178577 2.559262 4.255756 2.459845 16 H 2.822358 2.168561 2.451258 3.425482 3.081076 11 12 13 14 15 11 C 0.000000 12 H 1.106796 0.000000 13 H 1.103918 1.767811 0.000000 14 C 1.542795 2.176044 2.185728 0.000000 15 H 2.185725 2.893614 2.306701 1.103917 0.000000 16 H 2.176040 2.275195 2.893735 1.106798 1.767813 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): 4.6809221 4.6165145 2.6887003 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 147.1093941044 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:\Computational lab\Y3 Transition States\cyclohexene_TS_IRC3_PM6.chk" B after Tr= -0.000104 0.000000 -0.000151 Rot= 1.000000 0.000000 0.000046 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.138598343028E-03 A.U. after 10 cycles NFock= 9 Conv=0.83D-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 0.000195132 0.002406830 -0.002749918 2 1 0.000065658 -0.000062081 -0.000736789 3 1 -0.000012661 0.000741732 -0.000326846 4 6 -0.000774052 0.000065942 0.001579222 5 1 -0.000217861 -0.000129160 0.000457458 6 6 -0.000770049 -0.000061035 0.001576227 7 6 0.000189934 -0.002405736 -0.002750107 8 1 0.000065631 0.000061678 -0.000736416 9 1 -0.000216996 0.000129667 0.000456612 10 1 -0.000014804 -0.000741081 -0.000326660 11 6 0.000514918 -0.000000719 0.001322020 12 1 0.000315394 -0.000065439 0.000180695 13 1 -0.000087517 -0.000042556 0.000275694 14 6 0.000518317 -0.000004737 0.001322166 15 1 -0.000087089 0.000042658 0.000275848 16 1 0.000316044 0.000064038 0.000180791 ------------------------------------------------------------------- Cartesian Forces: Max 0.002750107 RMS 0.000917340 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 = 0.000000485 at pt 71 Maximum DWI gradient std dev = 0.025173472 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 = 0.26063 NET REACTION COORDINATE UP TO THIS POINT = 4.42646 # 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 -0.092035 1.372195 0.380587 2 1 0 -0.111685 2.461154 0.199151 3 1 0 -0.172660 1.242542 1.480901 4 6 0 -1.242064 0.671428 -0.287921 5 1 0 -2.006547 1.282624 -0.749353 6 6 0 -1.244081 -0.667714 -0.287934 7 6 0 -0.096120 -1.371941 0.380492 8 1 0 -0.119019 -2.460826 0.199001 9 1 0 -2.010405 -1.276599 -0.749364 10 1 0 -0.176282 -1.242102 1.480815 11 6 0 1.237786 0.769367 -0.116765 12 1 0 1.429323 1.133017 -1.144657 13 1 0 2.069535 1.148138 0.503075 14 6 0 1.235444 -0.773036 -0.116941 15 1 0 2.066147 -1.154472 0.502666 16 1 0 1.425696 -1.137030 -1.144951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104145 0.000000 3 H 1.110856 1.769637 0.000000 4 C 1.503510 2.172122 2.144418 0.000000 5 H 2.224891 2.424684 2.887695 1.082088 0.000000 6 C 2.436259 3.362943 2.815280 1.339144 2.144314 7 C 2.744139 3.837413 2.837654 2.436251 3.460202 8 H 3.837415 4.921985 3.919321 3.362936 4.298320 9 H 3.460209 4.298327 3.833727 2.144315 2.559226 10 H 2.837631 3.919303 2.484647 2.815300 3.833766 11 C 1.542461 2.187011 2.183068 2.487678 3.345040 12 H 2.167511 2.438129 3.077645 2.843126 3.461769 13 H 2.176601 2.564001 2.447957 3.437967 4.266276 14 C 2.571333 3.517763 2.932305 2.872935 3.890526 15 H 3.325163 4.231764 3.422700 3.860467 4.908547 16 H 3.305599 4.137279 3.887441 3.334960 4.217999 6 7 8 9 10 6 C 0.000000 7 C 1.503510 0.000000 8 H 2.172123 1.104144 0.000000 9 H 1.082087 2.224894 2.424692 0.000000 10 H 2.144432 1.110854 1.769637 2.887714 0.000000 11 C 2.873006 2.571336 3.517780 3.890617 2.932210 12 H 3.335220 3.305732 4.137449 4.218321 3.887449 13 H 3.860449 3.325040 4.231649 4.908551 3.422415 14 C 2.487644 1.542462 2.187013 3.345007 2.183076 15 H 3.437963 2.176607 2.563928 4.266237 2.448049 16 H 2.842963 2.167506 2.438193 3.461612 3.077665 11 12 13 14 15 11 C 0.000000 12 H 1.107018 0.000000 13 H 1.104299 1.767801 0.000000 14 C 1.542405 2.174126 2.184271 0.000000 15 H 2.184270 2.889952 2.302613 1.104298 0.000000 16 H 2.174126 2.270049 2.890071 1.107019 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): 4.6664506 4.6144477 2.6679345 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 146.9856792902 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:\Computational lab\Y3 Transition States\cyclohexene_TS_IRC3_PM6.chk" B after Tr= 0.000042 0.000000 -0.000224 Rot= 1.000000 0.000000 0.000149 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.715974572302E-03 A.U. after 10 cycles NFock= 9 Conv=0.69D-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=2.81D-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 0.000138348 0.001725724 -0.002148053 2 1 0.000045051 -0.000124345 -0.000555288 3 1 0.000000963 0.000566460 -0.000315017 4 6 -0.000646152 0.000061572 0.001280859 5 1 -0.000156423 -0.000088110 0.000344974 6 6 -0.000644441 -0.000058616 0.001278814 7 6 0.000133850 -0.001725286 -0.002148298 8 1 0.000045338 0.000123986 -0.000555097 9 1 -0.000155993 0.000088459 0.000344436 10 1 -0.000000801 -0.000566114 -0.000314830 11 6 0.000454602 0.000025816 0.001008393 12 1 0.000255710 -0.000046838 0.000171288 13 1 -0.000091231 -0.000038049 0.000213705 14 6 0.000456089 -0.000028800 0.001008838 15 1 -0.000091021 0.000038294 0.000213862 16 1 0.000256109 0.000045845 0.000171411 ------------------------------------------------------------------- Cartesian Forces: Max 0.002148298 RMS 0.000705425 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 = 0.033016379 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 = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 4.68774 # 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 -0.091039 1.381791 0.367282 2 1 0 -0.108569 2.466216 0.157510 3 1 0 -0.173372 1.280623 1.470522 4 6 0 -1.246139 0.671274 -0.280289 5 1 0 -2.022468 1.279096 -0.727439 6 6 0 -1.248147 -0.667545 -0.280313 7 6 0 -0.095150 -1.381536 0.367186 8 1 0 -0.115924 -2.465895 0.157372 9 1 0 -2.026297 -1.273022 -0.727476 10 1 0 -0.177112 -1.280164 1.470433 11 6 0 1.240729 0.769161 -0.110707 12 1 0 1.448716 1.130749 -1.136309 13 1 0 2.065379 1.146099 0.520292 14 6 0 1.238395 -0.772846 -0.110880 15 1 0 2.062004 -1.152422 0.519897 16 1 0 1.445111 -1.134835 -1.136598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104667 0.000000 3 H 1.110924 1.770263 0.000000 4 C 1.502811 2.169689 2.141840 0.000000 5 H 2.222471 2.419793 2.872314 1.082624 0.000000 6 C 2.440913 3.363152 2.831241 1.338821 2.142173 7 C 2.763331 3.853485 2.882805 2.440908 3.462906 8 H 3.853488 4.932117 3.970399 3.363149 4.294503 9 H 3.462911 4.294506 3.845209 2.142174 2.552120 10 H 2.882769 3.970369 2.560790 2.831247 3.845229 11 C 1.541881 2.184615 2.182100 2.494565 3.359887 12 H 2.166715 2.425402 3.073955 2.864635 3.498328 13 H 2.174650 2.569119 2.435783 3.439847 4.276098 14 C 2.576528 3.518220 2.951382 2.878731 3.901773 15 H 3.328832 4.235240 3.438067 3.861344 4.914370 16 H 3.309807 4.129916 3.905253 3.352331 4.244829 6 7 8 9 10 6 C 0.000000 7 C 1.502811 0.000000 8 H 2.169692 1.104666 0.000000 9 H 1.082624 2.222473 2.419799 0.000000 10 H 2.141852 1.110922 1.770263 2.872340 0.000000 11 C 2.878784 2.576520 3.518233 3.901842 2.951273 12 H 3.352561 3.309924 4.130080 4.245112 3.905243 13 H 3.861312 3.328704 4.235127 4.914355 3.437774 14 C 2.494532 1.541880 2.184618 3.359848 2.182105 15 H 3.439847 2.174656 2.569048 4.276060 2.435874 16 H 2.864477 2.166710 2.425471 3.498164 3.073978 11 12 13 14 15 11 C 0.000000 12 H 1.107187 0.000000 13 H 1.104668 1.767721 0.000000 14 C 1.542009 2.172421 2.182804 0.000000 15 H 2.182804 2.886522 2.298524 1.104667 0.000000 16 H 2.172424 2.265587 2.886638 1.107188 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): 4.6537021 4.6108828 2.6477627 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 146.8650991081 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:\Computational lab\Y3 Transition States\cyclohexene_TS_IRC3_PM6.chk" B after Tr= 0.000073 0.000000 -0.000201 Rot= 1.000000 0.000000 0.000166 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115148205322E-02 A.U. after 10 cycles NFock= 9 Conv=0.75D-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=9.55D-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=5.14D-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=7.66D-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 0.000093088 0.001208705 -0.001581910 2 1 0.000031212 -0.000160890 -0.000394953 3 1 0.000006111 0.000418017 -0.000293927 4 6 -0.000468751 0.000069106 0.000959016 5 1 -0.000090852 -0.000069797 0.000268633 6 6 -0.000468223 -0.000067318 0.000957892 7 6 0.000089641 -0.001208605 -0.001582147 8 1 0.000031669 0.000160638 -0.000394886 9 1 -0.000090628 0.000069977 0.000268338 10 1 0.000004779 -0.000417875 -0.000293800 11 6 0.000330211 0.000038212 0.000743620 12 1 0.000185083 -0.000036720 0.000150396 13 1 -0.000084783 -0.000030959 0.000149506 14 6 0.000330791 -0.000039790 0.000744078 15 1 -0.000084692 0.000031242 0.000149628 16 1 0.000185344 0.000036055 0.000150516 ------------------------------------------------------------------- Cartesian Forces: Max 0.001582147 RMS 0.000516264 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 = 0.045038899 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 = 0.26132 NET REACTION COORDINATE UP TO THIS POINT = 4.94906 # 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 -0.090048 1.390964 0.353837 2 1 0 -0.105554 2.470081 0.115769 3 1 0 -0.173988 1.318667 1.459323 4 6 0 -1.250177 0.671116 -0.272565 5 1 0 -2.037930 1.275780 -0.705046 6 6 0 -1.252180 -0.667374 -0.272596 7 6 0 -0.094187 -1.390711 0.353739 8 1 0 -0.112924 -2.469768 0.115636 9 1 0 -2.041739 -1.269659 -0.705101 10 1 0 -0.177847 -1.318198 1.459231 11 6 0 1.243631 0.768957 -0.104610 12 1 0 1.468194 1.128605 -1.127566 13 1 0 2.060837 1.144113 0.537649 14 6 0 1.241302 -0.772654 -0.104778 15 1 0 2.057471 -1.150420 0.537268 16 1 0 1.464609 -1.132759 -1.127849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105174 0.000000 3 H 1.111024 1.770756 0.000000 4 C 1.502152 2.167312 2.139380 0.000000 5 H 2.220077 2.415402 2.856679 1.083150 0.000000 6 C 2.445347 3.362916 2.847175 1.338491 2.140155 7 C 2.781678 3.868136 2.927356 2.445342 3.465449 8 H 3.868141 4.939855 4.020133 3.362915 4.290490 9 H 3.465453 4.290490 3.856509 2.140156 2.545443 10 H 2.927313 4.020096 2.636868 2.847171 3.856517 11 C 1.541352 2.182359 2.181218 2.501371 3.374320 12 H 2.165988 2.412908 3.069997 2.886150 3.534557 13 H 2.172793 2.574767 2.423715 3.441364 4.285035 14 C 2.581484 3.518237 2.970367 2.884456 3.912769 15 H 3.332285 4.238440 3.453402 3.861912 4.919564 16 H 3.313839 4.122191 3.922748 3.369798 4.271721 6 7 8 9 10 6 C 0.000000 7 C 1.502152 0.000000 8 H 2.167315 1.105174 0.000000 9 H 1.083149 2.220080 2.415409 0.000000 10 H 2.139390 1.111022 1.770756 2.856709 0.000000 11 C 2.884500 2.581473 3.518250 3.912825 2.970255 12 H 3.370007 3.313947 4.122350 4.271976 3.922730 13 H 3.861873 3.332159 4.238333 4.919539 3.453114 14 C 2.501339 1.541351 2.182362 3.374279 2.181222 15 H 3.441367 2.172799 2.574698 4.285000 2.423802 16 H 2.885998 2.165984 2.412977 3.534393 3.070022 11 12 13 14 15 11 C 0.000000 12 H 1.107345 0.000000 13 H 1.105018 1.767600 0.000000 14 C 1.541612 2.170796 2.181363 0.000000 15 H 2.181365 2.883205 2.294536 1.105018 0.000000 16 H 2.170800 2.261366 2.883317 1.107346 1.767601 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): 4.6416735 4.6071104 2.6283825 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 146.7490031408 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:\Computational lab\Y3 Transition States\cyclohexene_TS_IRC3_PM6.chk" B after Tr= 0.000079 0.000000 -0.000198 Rot= 1.000000 0.000000 0.000169 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.146066778541E-02 A.U. after 10 cycles NFock= 9 Conv=0.68D-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 0.000051030 0.000807826 -0.001061719 2 1 0.000019488 -0.000187002 -0.000253025 3 1 0.000009949 0.000290381 -0.000272706 4 6 -0.000290260 0.000077848 0.000666230 5 1 -0.000031727 -0.000056915 0.000197043 6 6 -0.000290253 -0.000076824 0.000665730 7 6 0.000048659 -0.000807830 -0.001061903 8 1 0.000020046 0.000186863 -0.000253017 9 1 -0.000031587 0.000056950 0.000196908 10 1 0.000009023 -0.000290355 -0.000272644 11 6 0.000199689 0.000050084 0.000507158 12 1 0.000117895 -0.000028942 0.000126535 13 1 -0.000074955 -0.000024214 0.000090606 14 6 0.000199856 -0.000050887 0.000507487 15 1 -0.000074919 0.000024480 0.000090677 16 1 0.000118067 0.000028538 0.000126640 ------------------------------------------------------------------- Cartesian Forces: Max 0.001061903 RMS 0.000351334 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 = 0.000000478 at pt 47 Maximum DWI gradient std dev = 0.066045074 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 = 0.26133 NET REACTION COORDINATE UP TO THIS POINT = 5.21039 # 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 -0.089076 1.399889 0.340316 2 1 0 -0.102654 2.472878 0.073827 3 1 0 -0.174525 1.357009 1.447330 4 6 0 -1.254025 0.670957 -0.264755 5 1 0 -2.052731 1.272593 -0.682404 6 6 0 -1.256025 -0.667203 -0.264791 7 6 0 -0.093242 -1.399637 0.340216 8 1 0 -0.110033 -2.472571 0.073695 9 1 0 -2.056526 -1.266427 -0.682469 10 1 0 -0.178504 -1.356534 1.447235 11 6 0 1.246361 0.768766 -0.098484 12 1 0 1.487459 1.126513 -1.118511 13 1 0 2.055915 1.142172 0.554956 14 6 0 1.244035 -0.772473 -0.098648 15 1 0 2.052557 -1.148461 0.554588 16 1 0 1.483892 -1.130732 -1.118788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105669 0.000000 3 H 1.111135 1.771112 0.000000 4 C 1.501518 2.164996 2.137105 0.000000 5 H 2.217678 2.411508 2.840871 1.083663 0.000000 6 C 2.449652 3.362296 2.863291 1.338162 2.138212 7 C 2.799529 3.881678 2.971768 2.449647 3.467875 8 H 3.881685 4.945454 4.068995 3.362297 4.286259 9 H 3.467879 4.286257 3.867866 2.138212 2.539023 10 H 2.971723 4.068955 2.713546 2.863281 3.867867 11 C 1.540861 2.180258 2.180479 2.507816 3.388039 12 H 2.165265 2.400589 3.065756 2.907261 3.569941 13 H 2.171054 2.581023 2.411918 3.442335 4.292906 14 C 2.586316 3.517900 2.989491 2.889877 3.923230 15 H 3.335655 4.241481 3.469044 3.862006 4.923925 16 H 3.317718 4.114056 3.940071 3.386982 4.298151 6 7 8 9 10 6 C 0.000000 7 C 1.501518 0.000000 8 H 2.165000 1.105669 0.000000 9 H 1.083663 2.217681 2.411514 0.000000 10 H 2.137115 1.111134 1.771112 2.840902 0.000000 11 C 2.889914 2.586304 3.517914 3.923278 2.989380 12 H 3.387176 3.317821 4.114212 4.298386 3.940051 13 H 3.861965 3.335533 4.241381 4.923895 3.468764 14 C 2.507786 1.540860 2.180261 3.388000 2.180482 15 H 3.442341 2.171060 2.580954 4.292876 2.412001 16 H 2.907115 2.165261 2.400655 3.569782 3.065782 11 12 13 14 15 11 C 0.000000 12 H 1.107504 0.000000 13 H 1.105348 1.767450 0.000000 14 C 1.541241 2.169221 2.179957 0.000000 15 H 2.179958 2.879948 2.290636 1.105347 0.000000 16 H 2.169225 2.257247 2.880056 1.107505 1.767451 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): 4.6296493 4.6038748 2.6098524 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 146.6375598350 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:\Computational lab\Y3 Transition States\cyclohexene_TS_IRC3_PM6.chk" B after Tr= 0.000080 0.000000 -0.000218 Rot= 1.000000 0.000000 0.000172 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.165866370907E-02 A.U. after 10 cycles NFock= 9 Conv=0.69D-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 0.000014424 0.000482328 -0.000596865 2 1 0.000009609 -0.000206459 -0.000126815 3 1 0.000013241 0.000177137 -0.000252962 4 6 -0.000134852 0.000085884 0.000405691 5 1 0.000016733 -0.000045945 0.000130955 6 6 -0.000135040 -0.000085417 0.000405512 7 6 0.000013014 -0.000482317 -0.000596966 8 1 0.000010231 0.000206406 -0.000126815 9 1 0.000016841 0.000045859 0.000130904 10 1 0.000012682 -0.000177158 -0.000252946 11 6 0.000086599 0.000060416 0.000298162 12 1 0.000058623 -0.000022390 0.000102786 13 1 -0.000063699 -0.000018331 0.000039076 14 6 0.000086553 -0.000060763 0.000298319 15 1 -0.000063688 0.000018554 0.000039098 16 1 0.000058730 0.000022197 0.000102866 ------------------------------------------------------------------- Cartesian Forces: Max 0.000596966 RMS 0.000211503 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 = 0.109226082 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 = 0.26134 NET REACTION COORDINATE UP TO THIS POINT = 5.47173 # 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 -0.088128 1.408619 0.326740 2 1 0 -0.099876 2.474624 0.031675 3 1 0 -0.174978 1.395721 1.434512 4 6 0 -1.257635 0.670800 -0.256857 5 1 0 -2.066812 1.269502 -0.659612 6 6 0 -1.259634 -0.667036 -0.256895 7 6 0 -0.092320 -1.408369 0.326639 8 1 0 -0.107262 -2.474325 0.031542 9 1 0 -2.070596 -1.263295 -0.659682 10 1 0 -0.179075 -1.395242 1.434415 11 6 0 1.248878 0.768595 -0.092333 12 1 0 1.506422 1.124456 -1.109170 13 1 0 2.050613 1.140266 0.572164 14 6 0 1.246555 -0.772309 -0.092495 15 1 0 2.047264 -1.146539 0.571804 16 1 0 1.502867 -1.128737 -1.109445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106151 0.000000 3 H 1.111247 1.771335 0.000000 4 C 1.500902 2.162738 2.135038 0.000000 5 H 2.215273 2.408118 2.824947 1.084169 0.000000 6 C 2.453854 3.361300 2.879636 1.337838 2.136327 7 C 2.816990 3.894187 3.016146 2.453848 3.470202 8 H 3.894196 4.948955 4.117058 3.361301 4.281795 9 H 3.470206 4.281793 3.879354 2.136328 2.532800 10 H 3.016099 4.117016 2.790966 2.879623 3.879351 11 C 1.540402 2.178315 2.179888 2.513810 3.400958 12 H 2.164526 2.388446 3.061210 2.927841 3.604323 13 H 2.169438 2.587904 2.400449 3.442700 4.299671 14 C 2.591058 3.517225 3.008797 2.894918 3.933067 15 H 3.338979 4.244381 3.485069 3.861575 4.927399 16 H 3.321455 4.105502 3.957243 3.403765 4.323946 6 7 8 9 10 6 C 0.000000 7 C 1.500903 0.000000 8 H 2.162742 1.106150 0.000000 9 H 1.084168 2.215276 2.408124 0.000000 10 H 2.135047 1.111246 1.771335 2.824979 0.000000 11 C 2.894953 2.591046 3.517242 3.933112 3.008688 12 H 3.403951 3.321555 4.105658 4.324171 3.957222 13 H 3.861531 3.338860 4.244287 4.927364 3.484794 14 C 2.513781 1.540400 2.178317 3.400920 2.179890 15 H 3.442708 2.169443 2.587834 4.299646 2.400529 16 H 2.927699 2.164522 2.388510 3.604168 3.061239 11 12 13 14 15 11 C 0.000000 12 H 1.107666 0.000000 13 H 1.105656 1.767280 0.000000 14 C 1.540906 2.167689 2.178584 0.000000 15 H 2.178585 2.876734 2.286808 1.105656 0.000000 16 H 2.167693 2.253195 2.876841 1.107666 1.767281 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): 4.6174214 4.6014107 2.5921789 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 146.5308350499 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:\Computational lab\Y3 Transition States\cyclohexene_TS_IRC3_PM6.chk" B after Tr= 0.000080 0.000000 -0.000246 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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.175967769340E-02 A.U. after 10 cycles NFock= 9 Conv=0.58D-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=9.31D-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=1.93D-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=4.87D-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 -0.000016178 0.000211329 -0.000189982 2 1 0.000001465 -0.000219760 -0.000015049 3 1 0.000015998 0.000075184 -0.000233875 4 6 -0.000010985 0.000093039 0.000175517 5 1 0.000055107 -0.000036527 0.000072208 6 6 -0.000011253 -0.000092991 0.000175488 7 6 -0.000016779 -0.000211247 -0.000189997 8 1 0.000002127 0.000219738 -0.000015040 9 1 0.000055196 0.000036342 0.000072195 10 1 0.000015759 -0.000075219 -0.000233860 11 6 -0.000001435 0.000068606 0.000115687 12 1 0.000008305 -0.000016741 0.000080555 13 1 -0.000052045 -0.000013332 -0.000005044 14 6 -0.000001614 -0.000068634 0.000115663 15 1 -0.000052027 0.000013498 -0.000005050 16 1 0.000008361 0.000016715 0.000080584 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233875 RMS 0.000105502 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 = 0.000000507 at pt 64 Maximum DWI gradient std dev = 0.228182195 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 = 0.26136 NET REACTION COORDINATE UP TO THIS POINT = 5.73309 # 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 -0.368065 1.415592 0.518511 2 1 0 -0.240690 2.484147 0.408581 3 1 0 -0.022793 1.036351 1.475686 4 6 0 -1.230805 0.713197 -0.278590 5 1 0 -1.812483 1.222891 -1.046672 6 6 0 -1.233087 -0.709599 -0.278543 7 6 0 -0.372544 -1.414694 0.518531 8 1 0 -0.248287 -2.483594 0.408542 9 1 0 -1.816456 -1.217456 -1.046568 10 1 0 -0.025767 -1.036502 1.475542 11 6 0 1.500226 0.681474 -0.256099 12 1 0 1.311220 1.244193 -1.162757 13 1 0 2.002367 1.246582 0.519607 14 6 0 1.498262 -0.685676 -0.256389 15 1 0 1.998585 -1.252623 0.519115 16 1 0 1.307261 -1.247502 -1.163163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081720 0.000000 3 H 1.085919 1.811714 0.000000 4 C 1.368594 2.142147 2.154346 0.000000 5 H 2.138522 2.485772 3.098400 1.089994 0.000000 6 C 2.428991 3.414236 2.755081 1.422798 2.158759 7 C 2.830289 3.902619 2.654447 2.428978 3.388235 8 H 3.902576 4.967747 3.685059 3.414231 4.278129 9 H 3.388252 4.278126 3.828660 2.158749 2.440350 10 H 2.654400 3.685046 2.072855 2.755094 3.828678 11 C 2.151618 2.592724 2.333368 2.731308 3.448504 12 H 2.382444 2.532788 2.963811 2.743283 3.125933 13 H 2.376449 2.564215 2.249346 3.372687 4.123939 14 C 2.915299 3.676128 2.877337 3.066781 3.902333 15 H 3.566567 4.357754 3.200062 3.863903 4.806672 16 H 3.567466 4.334943 3.734776 3.326949 3.981107 6 7 8 9 10 6 C 0.000000 7 C 1.368583 0.000000 8 H 2.142190 1.081705 0.000000 9 H 1.090000 2.138532 2.485881 0.000000 10 H 2.154367 1.085888 1.811651 3.098443 0.000000 11 C 3.067017 2.915689 3.676507 3.902711 2.877270 12 H 3.327558 3.568119 4.335602 3.981906 3.734934 13 H 3.864175 3.566874 4.357980 4.807056 3.199939 14 C 2.731544 2.152181 2.593276 3.448844 2.333523 15 H 3.372661 2.376662 2.564362 4.123971 2.249325 16 H 2.743221 2.382812 2.533360 3.126037 2.963823 11 12 13 14 15 11 C 0.000000 12 H 1.083700 0.000000 13 H 1.083149 1.818801 0.000000 14 C 1.367151 2.140300 2.142408 0.000000 15 H 2.142440 3.087921 2.499208 1.083125 0.000000 16 H 2.140315 2.491698 3.087934 1.083683 1.818794 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): 4.3832646 3.8276170 2.4374250 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 143.9257512157 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:\Computational lab\Y3 Transition States\cyclohexene_TS_IRC3_PM6.chk" B after Tr= 0.000873 0.000001 -0.002920 Rot= 0.999999 -0.000003 -0.001453 -0.000001 Ang= -0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.111878668554 A.U. after 17 cycles NFock= 16 Conv=0.93D-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=2.91D-03 Max=3.52D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.24D-04 Max=5.40D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.05D-04 Max=8.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.69D-05 Max=1.42D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.73D-06 Max=2.23D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.84D-07 Max=4.56D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=1.08D-07 Max=1.24D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 14 RMS=2.12D-08 Max=1.60D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.10D-09 Max=1.94D-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 -0.010085072 0.003824801 0.003842054 2 1 -0.000419562 0.000211445 0.000281875 3 1 0.000503021 -0.000062080 -0.000627863 4 6 0.000137254 0.002556022 0.000617321 5 1 0.000232880 -0.000163937 -0.000293083 6 6 0.000145854 -0.002563663 0.000616781 7 6 -0.010080098 -0.003784881 0.003818187 8 1 -0.000428874 -0.000212464 0.000279556 9 1 0.000235577 0.000161595 -0.000290482 10 1 0.000500996 0.000066142 -0.000618756 11 6 0.010456427 -0.002421409 -0.004168435 12 1 -0.000358726 0.000017679 0.000291624 13 1 -0.000460121 0.000022760 0.000057878 14 6 0.010431922 0.002388644 -0.004157067 15 1 -0.000456585 -0.000022612 0.000060248 16 1 -0.000354894 -0.000018043 0.000290161 ------------------------------------------------------------------- Cartesian Forces: Max 0.010456427 RMS 0.003363372 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 = 0.000024008 at pt 19 Maximum DWI gradient std dev = 0.034630456 at pt 21 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 = 0.26115 NET REACTION COORDINATE UP TO THIS POINT = 0.26115 # 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 -0.385231 1.421695 0.524256 2 1 0 -0.250065 2.488916 0.414310 3 1 0 -0.012485 1.034338 1.467395 4 6 0 -1.230246 0.717837 -0.277211 5 1 0 -1.808718 1.220300 -1.052677 6 6 0 -1.232522 -0.714241 -0.277171 7 6 0 -0.389691 -1.420731 0.524254 8 1 0 -0.257762 -2.488344 0.414260 9 1 0 -1.812657 -1.214901 -1.052565 10 1 0 -0.015501 -1.034504 1.467273 11 6 0 1.517557 0.676413 -0.262987 12 1 0 1.304592 1.246230 -1.159611 13 1 0 1.995743 1.248700 0.522223 14 6 0 1.515563 -0.680676 -0.263253 15 1 0 1.991963 -1.254717 0.521746 16 1 0 1.300672 -1.249536 -1.160012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081351 0.000000 3 H 1.085585 1.811416 0.000000 4 C 1.360814 2.139083 2.150991 0.000000 5 H 2.133915 2.488139 3.100290 1.090159 0.000000 6 C 2.433600 3.421050 2.754911 1.432079 2.162373 7 C 2.842429 3.913684 2.656909 2.433588 3.387535 8 H 3.913662 4.977266 3.684908 3.421031 4.279183 9 H 3.387558 4.279215 3.827518 2.162372 2.435204 10 H 2.656858 3.684867 2.068845 2.754909 3.827521 11 C 2.189931 2.620761 2.337383 2.748153 3.461724 12 H 2.392007 2.537411 2.946311 2.735550 3.115254 13 H 2.387252 2.567769 2.229861 3.365697 4.117650 14 C 2.941624 3.690915 2.875995 3.081477 3.909954 15 H 3.579698 4.364977 3.186195 3.861597 4.801010 16 H 3.579735 4.342730 3.720717 3.324973 3.972395 6 7 8 9 10 6 C 0.000000 7 C 1.360799 0.000000 8 H 2.139083 1.081343 0.000000 9 H 1.090162 2.133907 2.488158 0.000000 10 H 2.150998 1.085575 1.811402 3.100306 0.000000 11 C 3.081730 2.941999 3.691356 3.910349 2.875987 12 H 3.325522 3.580318 4.343393 3.973143 3.720875 13 H 3.861848 3.579967 4.365254 4.801375 3.186102 14 C 2.748325 2.190398 2.621329 3.462002 2.337535 15 H 3.365663 2.387435 2.568005 4.117666 2.229895 16 H 2.735512 2.392361 2.538050 3.115375 2.946384 11 12 13 14 15 11 C 0.000000 12 H 1.083504 0.000000 13 H 1.082926 1.818312 0.000000 14 C 1.357091 2.135634 2.137765 0.000000 15 H 2.137786 3.090983 2.503421 1.082914 0.000000 16 H 2.135643 2.495769 3.090991 1.083493 1.818301 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): 4.3605402 3.7814375 2.4150371 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 143.7315389259 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:\Computational lab\Y3 Transition States\cyclohexene_TS_IRC3_PM6.chk" B after Tr= -0.000349 0.000000 -0.000118 Rot= 1.000000 0.000000 0.000045 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.109544963474 A.U. after 14 cycles NFock= 13 Conv=0.27D-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=4.66D-04 Max=4.69D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.38D-05 Max=6.77D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.39D-05 Max=1.29D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.54D-06 Max=2.21D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.19D-07 Max=4.02D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=8.57D-08 Max=9.87D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 4 RMS=1.73D-08 Max=1.50D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.49D-09 Max=1.16D-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 -0.015321797 0.005908924 0.005795400 2 1 -0.000833365 0.000403941 0.000506323 3 1 0.000633678 -0.000052231 -0.000723132 4 6 0.000037730 0.003473214 0.000856241 5 1 0.000275876 -0.000219204 -0.000429885 6 6 0.000033928 -0.003471904 0.000851627 7 6 -0.015318570 -0.005857143 0.005786240 8 1 -0.000835460 -0.000401713 0.000506628 9 1 0.000277079 0.000217984 -0.000430114 10 1 0.000633311 0.000050120 -0.000722439 11 6 0.016027492 -0.003407378 -0.006367883 12 1 -0.000377518 0.000084926 0.000284150 13 1 -0.000435679 0.000088900 0.000079595 14 6 0.016016925 0.003354080 -0.006357286 15 1 -0.000436646 -0.000087765 0.000080590 16 1 -0.000376984 -0.000084751 0.000283944 ------------------------------------------------------------------- Cartesian Forces: Max 0.016027492 RMS 0.005111468 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 = 0.000017212 at pt 45 Maximum DWI gradient std dev = 0.020789446 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 = 0.26117 NET REACTION COORDINATE UP TO THIS POINT = 0.52232 # 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 -0.402193 1.428205 0.530495 2 1 0 -0.262347 2.494562 0.421399 3 1 0 -0.004633 1.033679 1.460127 4 6 0 -1.230226 0.721620 -0.276242 5 1 0 -1.805715 1.217722 -1.058268 6 6 0 -1.232507 -0.718023 -0.276207 7 6 0 -0.406653 -1.427184 0.530485 8 1 0 -0.270067 -2.493954 0.421353 9 1 0 -1.809639 -1.212336 -1.058158 10 1 0 -0.007654 -1.033873 1.460007 11 6 0 1.535284 0.672554 -0.270012 12 1 0 1.300601 1.248015 -1.157363 13 1 0 1.991906 1.250516 0.523583 14 6 0 1.533281 -0.676876 -0.270269 15 1 0 1.988110 -1.256523 0.523115 16 1 0 1.296684 -1.251317 -1.157763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081007 0.000000 3 H 1.085321 1.810953 0.000000 4 C 1.354889 2.137011 2.148124 0.000000 5 H 2.130339 2.490325 3.101626 1.090353 0.000000 6 C 2.438541 3.427618 2.755175 1.439644 2.165016 7 C 2.855393 3.925916 2.661147 2.438532 3.387778 8 H 3.925901 4.988522 3.686964 3.427602 4.280658 9 H 3.387798 4.280688 3.826799 2.165016 2.430061 10 H 2.661105 3.686926 2.067554 2.755176 3.826802 11 C 2.228371 2.651271 2.344171 2.765952 3.475749 12 H 2.404338 2.547386 2.932717 2.731034 3.108044 13 H 2.400694 2.576771 2.215920 3.361783 4.114031 14 C 2.969621 3.709542 2.878446 3.097224 3.919100 15 H 3.594631 4.375562 3.177112 3.861309 4.797475 16 H 3.593917 4.353842 3.710523 3.324881 3.966224 6 7 8 9 10 6 C 0.000000 7 C 1.354879 0.000000 8 H 2.137010 1.081001 0.000000 9 H 1.090355 2.130333 2.490337 0.000000 10 H 2.148130 1.085313 1.810939 3.101637 0.000000 11 C 3.097485 2.969986 3.709993 3.919502 2.878457 12 H 3.325414 3.594473 4.354501 3.966959 3.710683 13 H 3.861560 3.594887 4.375846 4.797842 3.177037 14 C 2.766101 2.228792 2.651825 3.476004 2.344309 15 H 3.361736 2.400847 2.577005 4.114034 2.215946 16 H 2.730999 2.404677 2.548032 3.108165 2.932798 11 12 13 14 15 11 C 0.000000 12 H 1.083340 0.000000 13 H 1.082745 1.817550 0.000000 14 C 1.349432 2.132202 2.134333 0.000000 15 H 2.134348 3.093443 2.507043 1.082736 0.000000 16 H 2.132208 2.499335 3.093449 1.083331 1.817539 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): 4.3351810 3.7317949 2.3908512 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 143.4979390727 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:\Computational lab\Y3 Transition States\cyclohexene_TS_IRC3_PM6.chk" B after Tr= -0.000377 0.000000 -0.000093 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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.106581659363 A.U. after 13 cycles NFock= 12 Conv=0.76D-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=4.14D-04 Max=4.16D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=7.04D-05 Max=5.29D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.11D-05 Max=1.16D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.24D-06 Max=1.99D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=4.27D-07 Max=2.95D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 38 RMS=5.64D-08 Max=5.89D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=1.20D-08 Max=9.75D-08 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.60D-09 Max=6.30D-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 -0.017285703 0.007028778 0.006931748 2 1 -0.001225891 0.000540800 0.000698194 3 1 0.000505424 0.000054872 -0.000664383 4 6 -0.000419017 0.003233282 0.000646601 5 1 0.000228813 -0.000234726 -0.000447776 6 6 -0.000422543 -0.003231208 0.000643007 7 6 -0.017286435 -0.006971069 0.006922786 8 1 -0.001227908 -0.000537117 0.000698376 9 1 0.000230021 0.000233791 -0.000447902 10 1 0.000504894 -0.000056615 -0.000664207 11 6 0.018587706 -0.002875515 -0.007360202 12 1 -0.000177519 0.000094194 0.000199155 13 1 -0.000205169 0.000099533 -0.000002198 14 6 0.018576932 0.002814382 -0.007350995 15 1 -0.000206424 -0.000099059 -0.000001420 16 1 -0.000177181 -0.000094323 0.000199214 ------------------------------------------------------------------- Cartesian Forces: Max 0.018587706 RMS 0.005837239 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 = 0.000010754 at pt 45 Maximum DWI gradient std dev = 0.011161405 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 = 0.26118 NET REACTION COORDINATE UP TO THIS POINT = 0.78351 # 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 -0.418891 1.434973 0.537098 2 1 0 -0.277845 2.501036 0.429891 3 1 0 0.000510 1.034547 1.454207 4 6 0 -1.230691 0.724616 -0.275624 5 1 0 -1.803618 1.215230 -1.063270 6 6 0 -1.232976 -0.721017 -0.275592 7 6 0 -0.423352 -1.433897 0.537081 8 1 0 -0.285587 -2.500381 0.429846 9 1 0 -1.807530 -1.209852 -1.063162 10 1 0 -0.002518 -1.034759 1.454087 11 6 0 1.553284 0.669788 -0.277121 12 1 0 1.299652 1.249511 -1.156219 13 1 0 1.991241 1.252049 0.523547 14 6 0 1.551272 -0.674170 -0.277370 15 1 0 1.987430 -1.258056 0.523087 16 1 0 1.295737 -1.252815 -1.156618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080684 0.000000 3 H 1.085046 1.810330 0.000000 4 C 1.350609 2.135729 2.145746 0.000000 5 H 2.127660 2.492150 3.102453 1.090566 0.000000 6 C 2.443664 3.433891 2.756029 1.445634 2.166823 7 C 2.868873 3.939081 2.667207 2.443657 3.388824 8 H 3.939072 5.001423 3.691461 3.433878 4.282474 9 H 3.388842 4.282503 3.826680 2.166823 2.425085 10 H 2.667173 3.691426 2.069309 2.756031 3.826683 11 C 2.266701 2.684468 2.354072 2.784515 3.490606 12 H 2.419733 2.563310 2.923748 2.730127 3.104851 13 H 2.417102 2.591812 2.208268 3.361206 4.113430 14 C 2.998897 3.731999 2.884950 3.113827 3.929728 15 H 3.611507 4.389866 3.173463 3.863318 4.796428 16 H 3.610101 4.368589 3.704868 3.327044 3.963075 6 7 8 9 10 6 C 0.000000 7 C 1.350602 0.000000 8 H 2.135726 1.080679 0.000000 9 H 1.090568 2.127656 2.492158 0.000000 10 H 2.145751 1.085040 1.810316 3.102461 0.000000 11 C 3.114095 2.999251 3.732456 3.930137 2.884975 12 H 3.327564 3.610635 4.369242 3.963799 3.705028 13 H 3.863572 3.611751 4.390155 4.796797 3.173400 14 C 2.784642 2.267081 2.685005 3.490842 2.354194 15 H 3.361147 2.417226 2.592040 4.113421 2.208283 16 H 2.730092 2.420056 2.563957 3.104971 2.923832 11 12 13 14 15 11 C 0.000000 12 H 1.083153 0.000000 13 H 1.082545 1.816567 0.000000 14 C 1.343959 2.129844 2.131984 0.000000 15 H 2.131994 3.095319 2.510108 1.082538 0.000000 16 H 2.129848 2.502329 3.095323 1.083147 1.816556 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): 4.3078351 3.6792804 2.3651954 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 143.2276569766 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:\Computational lab\Y3 Transition States\cyclohexene_TS_IRC3_PM6.chk" B after Tr= -0.000402 0.000000 -0.000059 Rot= 1.000000 0.000000 0.000053 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.103399132193 A.U. after 13 cycles NFock= 12 Conv=0.50D-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=3.72D-04 Max=3.69D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.19D-05 Max=4.24D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=9.21D-06 Max=9.91D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.92D-06 Max=1.69D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.40D-07 Max=2.25D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 36 RMS=4.43D-08 Max=2.73D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.41D-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 -0.017515928 0.007313655 0.007301287 2 1 -0.001537963 0.000617976 0.000828529 3 1 0.000294366 0.000180085 -0.000528713 4 6 -0.000807188 0.002656158 0.000424147 5 1 0.000154271 -0.000227902 -0.000407559 6 6 -0.000809531 -0.002653188 0.000421134 7 6 -0.017519316 -0.007255745 0.007292969 8 1 -0.001539822 -0.000613251 0.000828601 9 1 0.000155397 0.000227245 -0.000407681 10 1 0.000293718 -0.000181106 -0.000528651 11 6 0.019265335 -0.002120131 -0.007598570 12 1 0.000078757 0.000086830 0.000087781 13 1 0.000077837 0.000093359 -0.000105491 14 6 0.019254679 0.002057445 -0.007590824 15 1 0.000076537 -0.000093781 -0.000104774 16 1 0.000078850 -0.000087650 0.000087817 ------------------------------------------------------------------- Cartesian Forces: Max 0.019265335 RMS 0.005979740 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 = 0.000006169 at pt 34 Maximum DWI gradient std dev = 0.007659327 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 = 0.26121 NET REACTION COORDINATE UP TO THIS POINT = 1.04472 # 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 -0.435312 1.441777 0.543865 2 1 0 -0.296343 2.508112 0.439540 3 1 0 0.003135 1.036854 1.449689 4 6 0 -1.231507 0.726977 -0.275226 5 1 0 -1.802348 1.212835 -1.067645 6 6 0 -1.233794 -0.723376 -0.275197 7 6 0 -0.439777 -1.440647 0.543840 8 1 0 -0.304105 -2.507401 0.439496 9 1 0 -1.806248 -1.207463 -1.067538 10 1 0 0.000100 -1.037076 1.449567 11 6 0 1.571400 0.667812 -0.284244 12 1 0 1.301573 1.250754 -1.156134 13 1 0 1.993575 1.253340 0.522223 14 6 0 1.569379 -0.672252 -0.284486 15 1 0 1.989748 -1.259357 0.521772 16 1 0 1.297658 -1.254070 -1.156532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080401 0.000000 3 H 1.084764 1.809609 0.000000 4 C 1.347508 2.134915 2.143757 0.000000 5 H 2.125599 2.493472 3.102855 1.090800 0.000000 6 C 2.448739 3.439793 2.757468 1.450355 2.167981 7 C 2.882428 3.952739 2.674835 2.448735 3.390347 8 H 3.952735 5.015518 3.698193 3.439782 4.284433 9 H 3.390363 4.284460 3.827173 2.167982 2.420302 10 H 2.674807 3.698160 2.073932 2.757472 3.827176 11 C 2.304708 2.720115 2.366890 2.803546 3.506129 12 H 2.437880 2.584659 2.919248 2.732552 3.105414 13 H 2.436282 2.612473 2.206561 3.363650 4.115623 14 C 3.028873 3.757638 2.895087 3.130957 3.941502 15 H 3.630087 4.407584 3.174941 3.867456 4.797705 16 H 3.627965 4.386604 3.703581 3.331355 3.962772 6 7 8 9 10 6 C 0.000000 7 C 1.347503 0.000000 8 H 2.134913 1.080397 0.000000 9 H 1.090802 2.125596 2.493476 0.000000 10 H 2.143762 1.084759 1.809597 3.102860 0.000000 11 C 3.131230 3.029217 3.758097 3.941917 2.895122 12 H 3.331865 3.628478 4.387250 3.963487 3.703739 13 H 3.867712 3.630322 4.407873 4.798077 3.174888 14 C 2.803654 2.305051 2.720636 3.506348 2.366997 15 H 3.363579 2.436380 2.612689 4.115603 2.206562 16 H 2.732515 2.438187 2.585302 3.105531 2.919332 11 12 13 14 15 11 C 0.000000 12 H 1.082968 0.000000 13 H 1.082342 1.815422 0.000000 14 C 1.340066 2.128249 2.130406 0.000000 15 H 2.130413 3.096709 2.512700 1.082337 0.000000 16 H 2.128251 2.504826 3.096712 1.082963 1.815412 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): 4.2796892 3.6249806 2.3386639 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 142.9307036638 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:\Computational lab\Y3 Transition States\cyclohexene_TS_IRC3_PM6.chk" B after Tr= -0.000422 0.000000 -0.000025 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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.100218915245 A.U. after 13 cycles NFock= 12 Conv=0.29D-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=5.53D-05 Max=3.89D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.84D-06 Max=8.27D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.65D-06 Max=1.40D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.73D-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=3.23D-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 -0.016863611 0.007068383 0.007171194 2 1 -0.001750165 0.000641634 0.000896150 3 1 0.000088331 0.000288616 -0.000378078 4 6 -0.001063963 0.002059708 0.000277323 5 1 0.000081709 -0.000211588 -0.000345376 6 6 -0.001065055 -0.002056173 0.000274707 7 6 -0.016868536 -0.007013091 0.007163808 8 1 -0.001751851 -0.000636193 0.000896132 9 1 0.000082748 0.000211182 -0.000345498 10 1 0.000087536 -0.000288934 -0.000378104 11 6 0.018875429 -0.001478146 -0.007408000 12 1 0.000310256 0.000073591 -0.000014790 13 1 0.000331366 0.000081315 -0.000196851 14 6 0.018865499 0.001417213 -0.007401647 15 1 0.000330115 -0.000082505 -0.000196215 16 1 0.000310190 -0.000075014 -0.000014755 ------------------------------------------------------------------- Cartesian Forces: Max 0.018875429 RMS 0.005805228 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= -0.0001502900 Current lowest Hessian eigenvalue = 0.0000209858 Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003508 at pt 34 Maximum DWI gradient std dev = 0.005492896 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 = 0.26124 NET REACTION COORDINATE UP TO THIS POINT = 1.30595 # 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 -0.451469 1.448464 0.550659 2 1 0 -0.317479 2.515555 0.450059 3 1 0 0.003571 1.040432 1.446500 4 6 0 -1.232582 0.728839 -0.274947 5 1 0 -1.801793 1.210534 -1.071416 6 6 0 -1.234870 -0.725234 -0.274920 7 6 0 -0.455939 -1.447281 0.550627 8 1 0 -0.325260 -2.514779 0.450014 9 1 0 -1.805681 -1.205166 -1.071310 10 1 0 0.000526 -1.040655 1.446378 11 6 0 1.589538 0.666385 -0.291337 12 1 0 1.306026 1.251784 -1.156998 13 1 0 1.998583 1.254433 0.519787 14 6 0 1.587508 -0.670884 -0.291573 15 1 0 1.994742 -1.260467 0.519342 16 1 0 1.302109 -1.255118 -1.157396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080165 0.000000 3 H 1.084474 1.808855 0.000000 4 C 1.345222 2.134339 2.142089 0.000000 5 H 2.123938 2.494224 3.102930 1.091052 0.000000 6 C 2.453622 3.445274 2.759456 1.454074 2.168641 7 C 2.895749 3.966530 2.683739 2.453619 3.392098 8 H 3.966529 5.030340 3.706836 3.445266 4.286357 9 H 3.392112 4.286382 3.828246 2.168642 2.415703 10 H 2.683715 3.706806 2.081089 2.759461 3.828249 11 C 2.342288 2.757864 2.382284 2.822858 3.522180 12 H 2.458367 2.610655 2.918778 2.737885 3.109271 13 H 2.457918 2.638075 2.210129 3.368721 4.120281 14 C 3.059153 3.785814 2.908325 3.148398 3.954144 15 H 3.650102 4.428263 3.180962 3.873481 4.801046 16 H 3.647169 4.407375 3.706214 3.337582 3.964977 6 7 8 9 10 6 C 0.000000 7 C 1.345219 0.000000 8 H 2.134336 1.080163 0.000000 9 H 1.091053 2.123935 2.494226 0.000000 10 H 2.142093 1.084470 1.808844 3.102934 0.000000 11 C 3.148675 3.059488 3.786272 3.954564 2.908367 12 H 3.338085 3.647665 4.408013 3.965686 3.706369 13 H 3.873740 3.650328 4.428552 4.801421 3.180917 14 C 2.822951 2.342600 2.758366 3.522383 2.382376 15 H 3.368638 2.457991 2.638279 4.120249 2.210115 16 H 2.737846 2.458658 2.611291 3.109383 2.918861 11 12 13 14 15 11 C 0.000000 12 H 1.082793 0.000000 13 H 1.082146 1.814181 0.000000 14 C 1.337270 2.127168 2.129350 0.000000 15 H 2.129355 3.097718 2.514903 1.082142 0.000000 16 H 2.127169 2.506905 3.097720 1.082789 1.814172 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): 4.2516108 3.5697201 2.3116945 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 142.6156532089 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:\Computational lab\Y3 Transition States\cyclohexene_TS_IRC3_PM6.chk" B after Tr= -0.000435 0.000000 0.000005 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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.971585254164E-01 A.U. after 13 cycles NFock= 12 Conv=0.25D-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=2.22D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.12D-04 Max=2.94D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.00D-05 Max=3.63D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.88D-06 Max=6.89D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.45D-06 Max=1.17D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.27D-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 -0.015786808 0.006529340 0.006754413 2 1 -0.001863259 0.000623883 0.000909850 3 1 -0.000077238 0.000366763 -0.000242677 4 6 -0.001210454 0.001552179 0.000206525 5 1 0.000022570 -0.000192177 -0.000281095 6 6 -0.001210581 -0.001548338 0.000204191 7 6 -0.015792486 -0.006478001 0.006748087 8 1 -0.001864734 -0.000618050 0.000909769 9 1 0.000023520 0.000191980 -0.000281226 10 1 -0.000078150 -0.000366521 -0.000242767 11 6 0.017914136 -0.001014015 -0.006987209 12 1 0.000484868 0.000059709 -0.000095199 13 1 0.000524805 0.000068425 -0.000262970 14 6 0.017905448 0.000956578 -0.006982111 15 1 0.000523653 -0.000070185 -0.000262422 16 1 0.000484709 -0.000061570 -0.000095160 ------------------------------------------------------------------- Cartesian Forces: Max 0.017914136 RMS 0.005466639 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 = 0.000001976 at pt 34 Maximum DWI gradient std dev = 0.004119153 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 = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 1.56722 # 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 -0.467389 1.454938 0.557395 2 1 0 -0.340812 2.523149 0.461164 3 1 0 0.002182 1.045071 1.444497 4 6 0 -1.233860 0.730310 -0.274717 5 1 0 -1.801834 1.208314 -1.074646 6 6 0 -1.236147 -0.726701 -0.274692 7 6 0 -0.471865 -1.453704 0.557357 8 1 0 -0.348610 -2.522300 0.461118 9 1 0 -1.805710 -1.202947 -1.074542 10 1 0 -0.000874 -1.045290 1.444373 11 6 0 1.607657 0.665333 -0.298372 12 1 0 1.312603 1.252638 -1.158672 13 1 0 2.005889 1.255363 0.516437 14 6 0 1.605619 -0.669889 -0.298604 15 1 0 2.002034 -1.261422 0.515998 16 1 0 1.308683 -1.255996 -1.159068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079980 0.000000 3 H 1.084176 1.808121 0.000000 4 C 1.343493 2.133853 2.140695 0.000000 5 H 2.122528 2.494411 3.102774 1.091316 0.000000 6 C 2.458233 3.450309 2.761929 1.457012 2.168919 7 C 2.908645 3.980174 2.693625 2.458231 3.393905 8 H 3.980176 5.045455 3.717019 3.450303 4.288113 9 H 3.393917 4.288136 3.829833 2.168920 2.411265 10 H 2.693605 3.716991 2.090364 2.761935 3.829837 11 C 2.379418 2.797304 2.399863 2.842358 3.538652 12 H 2.480762 2.640426 2.921776 2.745665 3.115885 13 H 2.481655 2.667835 2.218188 3.376030 4.127046 14 C 3.089496 3.815932 2.924124 3.166034 3.967446 15 H 3.671291 4.451395 3.190835 3.881138 4.806159 16 H 3.667403 4.430342 3.712198 3.345447 3.969291 6 7 8 9 10 6 C 0.000000 7 C 1.343491 0.000000 8 H 2.133850 1.079978 0.000000 9 H 1.091317 2.122526 2.494411 0.000000 10 H 2.140698 1.084173 1.808112 3.102777 0.000000 11 C 3.166314 3.089822 3.816387 3.967869 2.924169 12 H 3.345942 3.667883 4.430971 3.969994 3.712349 13 H 3.881400 3.671510 4.451682 4.806536 3.190795 14 C 2.842435 2.379700 2.797788 3.538842 2.399941 15 H 3.375935 2.481705 2.668025 4.127003 2.218160 16 H 2.745622 2.481039 2.641051 3.115992 2.921856 11 12 13 14 15 11 C 0.000000 12 H 1.082635 0.000000 13 H 1.081961 1.812909 0.000000 14 C 1.335224 2.126426 2.128639 0.000000 15 H 2.128642 3.098440 2.516788 1.081958 0.000000 16 H 2.126426 2.508637 3.098441 1.082631 1.812902 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): 4.2241784 3.5140731 2.2845825 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 142.2891653318 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:\Computational lab\Y3 Transition States\cyclohexene_TS_IRC3_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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.942800290212E-01 A.U. after 12 cycles NFock= 11 Conv=0.64D-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=2.91D-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=6.19D-06 Max=5.93D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.31D-06 Max=1.00D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.99D-07 Max=1.44D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 30 RMS=2.97D-08 Max=2.68D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.73D-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 -0.014526229 0.005856621 0.006197685 2 1 -0.001889507 0.000577658 0.000882545 3 1 -0.000196174 0.000412945 -0.000133397 4 6 -0.001286339 0.001151031 0.000186913 5 1 -0.000020795 -0.000172520 -0.000223935 6 6 -0.001285817 -0.001147052 0.000184808 7 6 -0.014532137 -0.005809766 0.006192409 8 1 -0.001890751 -0.000571709 0.000882430 9 1 -0.000019932 0.000172483 -0.000224076 10 1 -0.000197160 -0.000412306 -0.000133529 11 6 0.016672614 -0.000696265 -0.006454172 12 1 0.000598710 0.000047076 -0.000151223 13 1 0.000655326 0.000056353 -0.000302790 14 6 0.016665383 0.000643138 -0.006450158 15 1 0.000654302 -0.000058487 -0.000302329 16 1 0.000598509 -0.000049201 -0.000151181 ------------------------------------------------------------------- Cartesian Forces: Max 0.016672614 RMS 0.005051165 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 = 0.000001075 at pt 34 Maximum DWI gradient std dev = 0.003252697 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 1.82851 # 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 -0.483100 1.461145 0.564030 2 1 0 -0.365878 2.530706 0.472602 3 1 0 -0.000703 1.050559 1.443517 4 6 0 -1.235317 0.731475 -0.274488 5 1 0 -1.802357 1.206163 -1.077421 6 6 0 -1.237604 -0.727862 -0.274466 7 6 0 -0.487583 -1.459860 0.563986 8 1 0 -0.373692 -2.529779 0.472554 9 1 0 -1.806222 -1.200795 -1.077319 10 1 0 -0.003772 -1.050769 1.443391 11 6 0 1.625750 0.664538 -0.305340 12 1 0 1.320916 1.253346 -1.161014 13 1 0 2.015140 1.256157 0.512358 14 6 0 1.623705 -0.669152 -0.305568 15 1 0 2.011272 -1.262246 0.511926 16 1 0 1.316993 -1.256733 -1.161410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079842 0.000000 3 H 1.083875 1.807447 0.000000 4 C 1.342148 2.133377 2.139539 0.000000 5 H 2.121277 2.494084 3.102466 1.091588 0.000000 6 C 2.462540 3.454892 2.764809 1.459339 2.168902 7 C 2.921009 3.993467 2.704225 2.462539 3.395664 8 H 3.993471 5.060490 3.728365 3.454887 4.289612 9 H 3.395674 4.289632 3.831854 2.168903 2.406962 10 H 2.704208 3.728339 2.101330 2.764816 3.831859 11 C 2.416120 2.838020 2.419269 2.862016 3.555472 12 H 2.504682 2.673130 2.927692 2.755468 3.124747 13 H 2.507168 2.700982 2.230011 3.385245 4.135598 14 C 3.119775 3.847477 2.942007 3.183823 3.981264 15 H 3.693436 4.476480 3.203900 3.890207 4.812778 16 H 3.688406 4.454968 3.720963 3.354682 3.975331 6 7 8 9 10 6 C 0.000000 7 C 1.342146 0.000000 8 H 2.133374 1.079841 0.000000 9 H 1.091588 2.121275 2.494082 0.000000 10 H 2.139542 1.083873 1.807439 3.102468 0.000000 11 C 3.184105 3.120092 3.847928 3.981690 2.942054 12 H 3.355171 3.688872 4.455589 3.976029 3.721111 13 H 3.890471 3.693648 4.476764 4.813159 3.203862 14 C 2.862081 2.416378 2.838486 3.555650 2.419333 15 H 3.385140 2.507197 2.701156 4.135546 2.229967 16 H 2.755420 2.504945 2.673743 3.124848 2.927769 11 12 13 14 15 11 C 0.000000 12 H 1.082494 0.000000 13 H 1.081789 1.811664 0.000000 14 C 1.333692 2.125904 2.128154 0.000000 15 H 2.128156 3.098954 2.518406 1.081787 0.000000 16 H 2.125904 2.510081 3.098955 1.082492 1.811658 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): 4.1977440 3.4584014 2.2575078 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 141.9559898823 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:\Computational lab\Y3 Transition States\cyclohexene_TS_IRC3_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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.916146382200E-01 A.U. after 11 cycles NFock= 10 Conv=0.68D-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=2.36D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.24D-05 Max=3.16D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.68D-06 Max=5.40D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.21D-06 Max=8.88D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.83D-07 Max=1.33D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 28 RMS=2.69D-08 Max=2.54D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.19D-09 Max=4.02D-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 -0.013209849 0.005146146 0.005589779 2 1 -0.001845757 0.000514320 0.000827093 3 1 -0.000274876 0.000431041 -0.000050706 4 6 -0.001323197 0.000845125 0.000195894 5 1 -0.000049894 -0.000153675 -0.000176901 6 6 -0.001322293 -0.000841089 0.000193996 7 6 -0.013215635 -0.005103847 0.005585468 8 1 -0.001846765 -0.000508512 0.000826961 9 1 -0.000049117 0.000153752 -0.000177052 10 1 -0.000275896 -0.000430143 -0.000050856 11 6 0.015317822 -0.000481480 -0.005877323 12 1 0.000660359 0.000036242 -0.000185648 13 1 0.000731896 0.000045473 -0.000320624 14 6 0.015312032 0.000432947 -0.005874226 15 1 0.000731015 -0.000047816 -0.000320246 16 1 0.000660155 -0.000038485 -0.000185609 ------------------------------------------------------------------- Cartesian Forces: Max 0.015317822 RMS 0.004608105 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 = 0.000000530 at pt 34 Maximum DWI gradient std dev = 0.002727397 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 = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 2.08981 # 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 -0.498633 1.467057 0.570544 2 1 0 -0.392225 2.538071 0.484160 3 1 0 -0.004833 1.056690 1.443410 4 6 0 -1.236954 0.732401 -0.274230 5 1 0 -1.803264 1.204072 -1.079828 6 6 0 -1.239240 -0.728783 -0.274210 7 6 0 -0.503123 -1.465722 0.570496 8 1 0 -0.400053 -2.537061 0.484111 9 1 0 -1.807119 -1.198702 -1.079727 10 1 0 -0.007917 -1.056886 1.443281 11 6 0 1.643832 0.663924 -0.312237 12 1 0 1.330631 1.253931 -1.163898 13 1 0 2.026042 1.256832 0.507707 14 6 0 1.641782 -0.668595 -0.312462 15 1 0 2.022162 -1.262955 0.507279 16 1 0 1.326706 -1.257351 -1.164294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079748 0.000000 3 H 1.083575 1.806854 0.000000 4 C 1.341074 2.132877 2.138591 0.000000 5 H 2.120129 2.493320 3.102064 1.091864 0.000000 6 C 2.466540 3.459031 2.768012 1.461186 2.168656 7 C 2.932783 4.006259 2.715296 2.466540 3.397313 8 H 4.006264 5.075138 3.740521 3.459027 4.290802 9 H 3.397322 4.290820 3.834220 2.168657 2.402777 10 H 2.715283 3.740497 2.113578 2.768018 3.834224 11 C 2.452444 2.879618 2.440217 2.881851 3.572593 12 H 2.529807 2.708015 2.936056 2.766947 3.135419 13 H 2.534192 2.736812 2.245006 3.396115 4.145676 14 C 3.149934 3.880012 2.961593 3.201776 3.995506 15 H 3.716367 4.503065 3.219597 3.900519 4.820686 16 H 3.709976 4.480775 3.732010 3.365068 3.982768 6 7 8 9 10 6 C 0.000000 7 C 1.341073 0.000000 8 H 2.132875 1.079747 0.000000 9 H 1.091864 2.120128 2.493317 0.000000 10 H 2.138594 1.083573 1.806847 3.102065 0.000000 11 C 3.202059 3.150242 3.880457 3.995933 2.961639 12 H 3.365552 3.710431 4.481387 3.983462 3.732154 13 H 3.900785 3.716573 4.503345 4.821070 3.219562 14 C 2.881904 2.452680 2.880066 3.572761 2.440268 15 H 3.396000 2.534201 2.736971 4.145614 2.244947 16 H 2.766896 2.530057 2.708614 3.135514 2.936129 11 12 13 14 15 11 C 0.000000 12 H 1.082372 0.000000 13 H 1.081634 1.810488 0.000000 14 C 1.332521 2.125527 2.127816 0.000000 15 H 2.127817 3.099317 2.519790 1.081632 0.000000 16 H 2.125527 2.511286 3.099318 1.082370 1.810483 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): 4.1725113 3.4029130 2.2305701 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 141.6193565423 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:\Computational lab\Y3 Transition States\cyclohexene_TS_IRC3_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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.891755653506E-01 A.U. after 11 cycles NFock= 10 Conv=0.61D-08 -V/T= 1.0042 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=3.96D-05 Max=2.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.28D-06 Max=4.89D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.14D-06 Max=8.08D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.74D-07 Max=1.19D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 25 RMS=2.41D-08 Max=2.36D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.66D-09 Max=3.31D-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 -0.011905951 0.004450254 0.004980202 2 1 -0.001749392 0.000442940 0.000754343 3 1 -0.000323177 0.000426651 0.000009416 4 6 -0.001341190 0.000616695 0.000218135 5 1 -0.000067498 -0.000135915 -0.000139923 6 6 -0.001340106 -0.000612640 0.000216435 7 6 -0.011911385 -0.004412387 0.004976728 8 1 -0.001750175 -0.000437439 0.000754205 9 1 -0.000066801 0.000136068 -0.000140077 10 1 -0.000324191 -0.000425597 0.000009269 11 6 0.013944100 -0.000335540 -0.005295744 12 1 0.000681901 0.000027271 -0.000202892 13 1 0.000766636 0.000035850 -0.000322071 14 6 0.013939605 0.000291589 -0.005293400 15 1 0.000765903 -0.000038277 -0.000321771 16 1 0.000681721 -0.000029522 -0.000202857 ------------------------------------------------------------------- Cartesian Forces: Max 0.013944100 RMS 0.004164932 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 = 0.000000196 at pt 34 Maximum DWI gradient std dev = 0.002442681 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 = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 2.35112 # 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 -0.514016 1.472656 0.576931 2 1 0 -0.419420 2.545120 0.495663 3 1 0 -0.010038 1.063273 1.444055 4 6 0 -1.238789 0.733138 -0.273922 5 1 0 -1.804474 1.202035 -1.081949 6 6 0 -1.241074 -0.729514 -0.273904 7 6 0 -0.518512 -1.471273 0.576878 8 1 0 -0.427261 -2.544025 0.495611 9 1 0 -1.808319 -1.196662 -1.081852 10 1 0 -0.013137 -1.063452 1.443924 11 6 0 1.661932 0.663439 -0.319065 12 1 0 1.341482 1.254415 -1.167216 13 1 0 2.038368 1.257398 0.502603 14 6 0 1.659876 -0.668167 -0.319287 15 1 0 2.034478 -1.263561 0.502180 16 1 0 1.337554 -1.257870 -1.167612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079690 0.000000 3 H 1.083279 1.806353 0.000000 4 C 1.340199 2.132347 2.137818 0.000000 5 H 2.119057 2.492210 3.101605 1.092141 0.000000 6 C 2.470241 3.462741 2.771447 1.462655 2.168235 7 C 2.943933 4.018436 2.726621 2.470241 3.398821 8 H 4.018441 5.089151 3.753162 3.462739 4.291664 9 H 3.398829 4.291681 3.836838 2.168235 2.398701 10 H 2.726610 3.753140 2.126728 2.771454 3.836842 11 C 2.488451 2.921734 2.462507 2.901909 3.589993 12 H 2.555885 2.744424 2.946503 2.779839 3.147547 13 H 2.562523 2.774707 2.262738 3.408460 4.157079 14 C 3.179958 3.913161 2.982594 3.219934 4.010116 15 H 3.739959 4.530752 3.237488 3.911959 4.829719 16 H 3.731958 4.507347 3.744931 3.376439 3.991342 6 7 8 9 10 6 C 0.000000 7 C 1.340198 0.000000 8 H 2.132345 1.079689 0.000000 9 H 1.092142 2.119055 2.492207 0.000000 10 H 2.137820 1.083277 1.806348 3.101607 0.000000 11 C 3.220217 3.180259 3.913598 4.010543 2.982640 12 H 3.376919 3.732401 4.507948 3.992031 3.745071 13 H 3.912228 3.740160 4.531026 4.830105 3.237454 14 C 2.901954 2.488668 2.922165 3.590152 2.462547 15 H 3.408336 2.562515 2.774850 4.157009 2.262665 16 H 2.779783 2.556123 2.745009 3.147636 2.946572 11 12 13 14 15 11 C 0.000000 12 H 1.082266 0.000000 13 H 1.081495 1.809408 0.000000 14 C 1.331607 2.125248 2.127571 0.000000 15 H 2.127572 3.099570 2.520962 1.081494 0.000000 16 H 2.125248 2.512288 3.099570 1.082265 1.809404 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): 4.1485972 3.3477126 2.2038180 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 141.2813934929 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:\Computational lab\Y3 Transition States\cyclohexene_TS_IRC3_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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.869649938145E-01 A.U. after 11 cycles NFock= 10 Conv=0.75D-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=7.52D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.68D-07 Max=1.04D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 24 RMS=2.28D-08 Max=2.06D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.10D-09 Max=3.07D-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 -0.010650666 0.003794709 0.004394955 2 1 -0.001616287 0.000370243 0.000672637 3 1 -0.000350125 0.000405411 0.000052048 4 6 -0.001351658 0.000448564 0.000244233 5 1 -0.000076429 -0.000119212 -0.000111632 6 6 -0.001350530 -0.000444485 0.000242718 7 6 -0.010655574 -0.003761057 0.004392209 8 1 -0.001616864 -0.000365158 0.000672508 9 1 -0.000075812 0.000119410 -0.000111788 10 1 -0.000351109 -0.000404280 0.000051898 11 6 0.012604001 -0.000235207 -0.004731330 12 1 0.000674789 0.000020040 -0.000207287 13 1 0.000770804 0.000027514 -0.000312273 14 6 0.012600608 0.000195669 -0.004729596 15 1 0.000770210 -0.000029935 -0.000312040 16 1 0.000674644 -0.000022225 -0.000207260 ------------------------------------------------------------------- Cartesian Forces: Max 0.012604001 RMS 0.003736671 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 = 0.000000041 at pt 14 Maximum DWI gradient std dev = 0.002327171 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 = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 2.61243 # 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 -0.529267 1.477929 0.583188 2 1 0 -0.447057 2.551756 0.506965 3 1 0 -0.016217 1.070130 1.445368 4 6 0 -1.240852 0.733726 -0.273548 5 1 0 -1.805921 1.200056 -1.083861 6 6 0 -1.243135 -0.730096 -0.273532 7 6 0 -0.533770 -1.476498 0.583132 8 1 0 -0.454909 -2.550575 0.506911 9 1 0 -1.809756 -1.194679 -1.083766 10 1 0 -0.019333 -1.070290 1.445234 11 6 0 1.680083 0.663048 -0.325828 12 1 0 1.353263 1.254813 -1.170877 13 1 0 2.051953 1.257866 0.497138 14 6 0 1.678024 -0.667833 -0.326047 15 1 0 2.048053 -1.264071 0.496719 16 1 0 1.349332 -1.258306 -1.171272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079663 0.000000 3 H 1.082993 1.805945 0.000000 4 C 1.339474 2.131794 2.137188 0.000000 5 H 2.118045 2.490850 3.101116 1.092416 0.000000 6 C 2.473652 3.466045 2.775024 1.463824 2.167683 7 C 2.954430 4.029907 2.737997 2.473652 3.400173 8 H 4.029912 5.102337 3.765987 3.466044 4.292205 9 H 3.400180 4.292220 3.839617 2.167683 2.394738 10 H 2.737988 3.765968 2.140422 2.775031 3.839621 11 C 2.524197 2.964032 2.486018 2.922259 3.607661 12 H 2.582720 2.781792 2.958770 2.793952 3.160857 13 H 2.592012 2.814125 2.282917 3.422170 4.169663 14 C 3.209850 3.946598 3.004809 3.238358 4.025067 15 H 3.764123 4.559190 3.257245 3.924463 4.839760 16 H 3.754231 4.534321 3.759407 3.388681 4.000851 6 7 8 9 10 6 C 0.000000 7 C 1.339473 0.000000 8 H 2.131792 1.079662 0.000000 9 H 1.092417 2.118044 2.490846 0.000000 10 H 2.137190 1.082991 1.805940 3.101117 0.000000 11 C 3.238641 3.210142 3.947027 4.025494 3.004853 12 H 3.389156 3.754664 4.534913 4.001536 3.759543 13 H 3.924733 3.764319 4.559459 4.840147 3.257211 14 C 2.922295 2.524396 2.964446 3.607812 2.486047 15 H 3.422037 2.591989 2.814253 4.169585 2.282832 16 H 2.793892 2.582947 2.782363 3.160940 2.958834 11 12 13 14 15 11 C 0.000000 12 H 1.082176 0.000000 13 H 1.081372 1.808438 0.000000 14 C 1.330883 2.125036 2.127386 0.000000 15 H 2.127387 3.099740 2.521939 1.081372 0.000000 16 H 2.125036 2.513123 3.099740 1.082175 1.808435 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): 4.1260741 3.2928400 2.1772709 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 140.9434832745 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:\Computational lab\Y3 Transition States\cyclohexene_TS_IRC3_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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.849781185017E-01 A.U. after 11 cycles NFock= 10 Conv=0.57D-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=1.69D-03 Max=1.60D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.40D-04 Max=1.73D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.56D-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=7.11D-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=1.57D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.83D-09 Max=2.88D-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 -0.009462633 0.003190510 0.003846981 2 1 -0.001460077 0.000300888 0.000588056 3 1 -0.000362572 0.000372270 0.000081731 4 6 -0.001359923 0.000326057 0.000268609 5 1 -0.000079241 -0.000103445 -0.000090369 6 6 -0.001358816 -0.000321980 0.000267298 7 6 -0.009466954 -0.003160745 0.003844787 8 1 -0.001460479 -0.000296313 0.000587928 9 1 -0.000078697 0.000103661 -0.000090517 10 1 -0.000363482 -0.000371099 0.000081616 11 6 0.011326207 -0.000165365 -0.004195959 12 1 0.000648307 0.000014368 -0.000202539 13 1 0.000753459 0.000020479 -0.000295285 14 6 0.011323712 0.000129987 -0.004194705 15 1 0.000752993 -0.000022833 -0.000295110 16 1 0.000648198 -0.000016439 -0.000202523 ------------------------------------------------------------------- Cartesian Forces: Max 0.011326207 RMS 0.003331327 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 = 0.000000151 at pt 15 Maximum DWI gradient std dev = 0.002320927 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 = 0.26132 NET REACTION COORDINATE UP TO THIS POINT = 2.87375 # 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 -0.544399 1.482859 0.589318 2 1 0 -0.474755 2.557903 0.517947 3 1 0 -0.023329 1.077091 1.447292 4 6 0 -1.243185 0.734196 -0.273098 5 1 0 -1.807555 1.198142 -1.085627 6 6 0 -1.245466 -0.730559 -0.273084 7 6 0 -0.548909 -1.481380 0.589259 8 1 0 -0.482615 -2.556636 0.517890 9 1 0 -1.811379 -1.192761 -1.085535 10 1 0 -0.026462 -1.077228 1.447157 11 6 0 1.698324 0.662729 -0.332527 12 1 0 1.365818 1.255141 -1.174802 13 1 0 2.066676 1.258241 0.491377 14 6 0 1.696261 -0.667571 -0.332744 15 1 0 2.062768 -1.264493 0.490962 16 1 0 1.361885 -1.258673 -1.175197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079659 0.000000 3 H 1.082720 1.805622 0.000000 4 C 1.338866 2.131231 2.136673 0.000000 5 H 2.117090 2.489328 3.100612 1.092686 0.000000 6 C 2.476783 3.468964 2.778653 1.464756 2.167039 7 C 2.964243 4.040593 2.749224 2.476783 3.401363 8 H 4.040599 5.114545 3.778717 3.468962 4.292445 9 H 3.401369 4.292458 3.842469 2.167039 2.390906 10 H 2.749217 3.778700 2.154322 2.778659 3.842472 11 C 2.559730 3.006203 2.510685 2.942977 3.625605 12 H 2.610154 2.819627 2.972677 2.809155 3.175137 13 H 2.622548 2.854592 2.305365 3.437183 4.183326 14 C 3.239615 3.980033 3.028096 3.257123 4.040352 15 H 3.788791 4.588078 3.278625 3.938003 4.850732 16 H 3.776696 4.561386 3.775191 3.401721 4.011149 6 7 8 9 10 6 C 0.000000 7 C 1.338865 0.000000 8 H 2.131229 1.079658 0.000000 9 H 1.092686 2.117088 2.489325 0.000000 10 H 2.136675 1.082719 1.805619 3.100613 0.000000 11 C 3.257405 3.239900 3.980454 4.040777 3.028137 12 H 3.402191 3.777120 4.561968 4.011829 3.775322 13 H 3.938275 3.788983 4.588341 4.851120 3.278591 14 C 2.943006 2.559915 3.006600 3.625749 2.510706 15 H 3.437043 2.622511 2.854704 4.183240 2.305268 16 H 2.809092 2.610371 2.820183 3.175215 2.972739 11 12 13 14 15 11 C 0.000000 12 H 1.082099 0.000000 13 H 1.081266 1.807585 0.000000 14 C 1.330302 2.124870 2.127237 0.000000 15 H 2.127237 3.099848 2.522737 1.081265 0.000000 16 H 2.124870 2.513817 3.099848 1.082098 1.807583 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): 4.1049975 3.2382972 2.1509328 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 140.6065355586 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:\Computational lab\Y3 Transition States\cyclohexene_TS_IRC3_PM6.chk" B after Tr= -0.000373 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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.832056161260E-01 A.U. after 11 cycles NFock= 10 Conv=0.45D-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=3.61D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.05D-06 Max=6.79D-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=1.22D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.61D-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 -0.008351195 0.002641113 0.003342094 2 1 -0.001292075 0.000237890 0.000504926 3 1 -0.000365047 0.000331321 0.000101935 4 6 -0.001367546 0.000237395 0.000287965 5 1 -0.000077954 -0.000088517 -0.000074456 6 6 -0.001366514 -0.000233299 0.000286836 7 6 -0.008354853 -0.002614955 0.003340368 8 1 -0.001292327 -0.000233852 0.000504807 9 1 -0.000077480 0.000088736 -0.000074594 10 1 -0.000365868 -0.000330148 0.000101843 11 6 0.010125666 -0.000116236 -0.003695738 12 1 0.000609449 0.000010025 -0.000191570 13 1 0.000721420 0.000014722 -0.000274059 14 6 0.010123882 0.000084726 -0.003694861 15 1 0.000721065 -0.000016966 -0.000273933 16 1 0.000609376 -0.000011952 -0.000191563 ------------------------------------------------------------------- Cartesian Forces: Max 0.010125666 RMS 0.002952991 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 = 0.000000220 at pt 67 Maximum DWI gradient std dev = 0.002372669 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 = 0.26132 NET REACTION COORDINATE UP TO THIS POINT = 3.13507 # 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 -0.559417 1.487424 0.595320 2 1 0 -0.502153 2.563504 0.528506 3 1 0 -0.031366 1.083988 1.449796 4 6 0 -1.245837 0.734572 -0.272565 5 1 0 -1.809338 1.196309 -1.087302 6 6 0 -1.248116 -0.730927 -0.272553 7 6 0 -0.563933 -1.485898 0.595257 8 1 0 -0.510021 -2.562151 0.528447 9 1 0 -1.813152 -1.190922 -1.087213 10 1 0 -0.034517 -1.084099 1.449659 11 6 0 1.716689 0.662465 -0.339166 12 1 0 1.379028 1.255409 -1.178926 13 1 0 2.082451 1.258533 0.485370 14 6 0 1.714623 -0.667364 -0.339381 15 1 0 2.078537 -1.264834 0.484957 16 1 0 1.375094 -1.258984 -1.179322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079672 0.000000 3 H 1.082464 1.805376 0.000000 4 C 1.338351 2.130674 2.136249 0.000000 5 H 2.116192 2.487728 3.100108 1.092946 0.000000 6 C 2.479635 3.471517 2.782245 1.465500 2.166339 7 C 2.973326 4.050424 2.760105 2.479636 3.402393 8 H 4.050429 5.125661 3.791085 3.471516 4.292422 9 H 3.402398 4.292433 3.845308 2.166339 2.387234 10 H 2.760099 3.791070 2.168090 2.782250 3.845312 11 C 2.595087 3.047961 2.536486 2.964151 3.643840 12 H 2.638058 2.857495 2.988106 2.825363 3.190230 13 H 2.654043 2.895685 2.329980 3.453477 4.197999 14 C 3.269256 4.013207 3.052354 3.276310 4.055979 15 H 3.813909 4.617145 3.301449 3.952584 4.862592 16 H 3.799269 4.588262 3.792085 3.415516 4.022131 6 7 8 9 10 6 C 0.000000 7 C 1.338351 0.000000 8 H 2.130673 1.079671 0.000000 9 H 1.092947 2.116191 2.487725 0.000000 10 H 2.136251 1.082463 1.805373 3.100109 0.000000 11 C 3.276590 3.269534 4.013619 4.056402 3.052392 12 H 3.415981 3.799683 4.588834 4.022806 3.792212 13 H 3.952857 3.814096 4.617401 4.862980 3.301413 14 C 2.964174 2.595259 3.048342 3.643977 2.536498 15 H 3.453331 2.653994 2.895782 4.197907 2.329873 16 H 2.825297 2.638266 2.858037 3.190302 2.988164 11 12 13 14 15 11 C 0.000000 12 H 1.082033 0.000000 13 H 1.081175 1.806847 0.000000 14 C 1.329830 2.124739 2.127109 0.000000 15 H 2.127109 3.099911 2.523370 1.081174 0.000000 16 H 2.124739 2.514396 3.099911 1.082033 1.806846 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): 4.0854215 3.1840687 2.1248025 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 140.2711930304 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:\Computational lab\Y3 Transition States\cyclohexene_TS_IRC3_PM6.chk" B after Tr= -0.000335 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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.816352246724E-01 A.U. after 11 cycles NFock= 10 Conv=0.40D-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=3.30D-05 Max=2.39D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.70D-06 Max=3.27D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.03D-06 Max=6.54D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.55D-07 Max=9.44D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.12D-08 Max=1.18D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.41D-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 -0.007320717 0.002146774 0.002882503 2 1 -0.001121456 0.000182951 0.000426327 3 1 -0.000360282 0.000285926 0.000114970 4 6 -0.001373663 0.000173370 0.000300314 5 1 -0.000074227 -0.000074389 -0.000062409 6 6 -0.001372727 -0.000169253 0.000299354 7 6 -0.007323687 -0.002123924 0.002881152 8 1 -0.001121588 -0.000179458 0.000426217 9 1 -0.000073819 0.000074601 -0.000062536 10 1 -0.000360997 -0.000284775 0.000114899 11 6 0.009009366 -0.000081437 -0.003233465 12 1 0.000563306 0.000006769 -0.000176609 13 1 0.000679680 0.000010160 -0.000250658 14 6 0.009008129 0.000053490 -0.003232877 15 1 0.000679419 -0.000012269 -0.000250570 16 1 0.000563263 -0.000008536 -0.000176611 ------------------------------------------------------------------- Cartesian Forces: Max 0.009009366 RMS 0.002603565 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 = 0.002441006 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 = 0.26132 NET REACTION COORDINATE UP TO THIS POINT = 3.39638 # 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 -0.574314 1.491595 0.601193 2 1 0 -0.528922 2.568517 0.538563 3 1 0 -0.040336 1.090653 1.452856 4 6 0 -1.248862 0.734873 -0.271945 5 1 0 -1.811251 1.194577 -1.088929 6 6 0 -1.251139 -0.731219 -0.271935 7 6 0 -0.578837 -1.490023 0.601128 8 1 0 -0.536794 -2.567080 0.538502 9 1 0 -1.815056 -1.189185 -1.088843 10 1 0 -0.043504 -1.090735 1.452717 11 6 0 1.735213 0.662244 -0.345741 12 1 0 1.392799 1.255631 -1.183190 13 1 0 2.099216 1.258750 0.479155 14 6 0 1.733145 -0.667199 -0.345956 15 1 0 2.095296 -1.265102 0.478744 16 1 0 1.388864 -1.259248 -1.183586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079696 0.000000 3 H 1.082228 1.805194 0.000000 4 C 1.337914 2.130138 2.135897 0.000000 5 H 2.115360 2.486124 3.099615 1.093194 0.000000 6 C 2.482206 3.473724 2.785707 1.466093 2.165616 7 C 2.981621 4.059328 2.770435 2.482206 3.403265 8 H 4.059333 5.135602 3.802831 3.473723 4.292183 9 H 3.403269 4.292192 3.848055 2.165617 2.383765 10 H 2.770430 3.802819 2.181391 2.785712 3.848058 11 C 2.630290 3.089041 2.563408 2.985870 3.662392 12 H 2.666315 2.895015 3.004968 2.842521 3.206018 13 H 2.686424 2.937027 2.356699 3.471055 4.213640 14 C 3.298766 4.045884 3.077500 3.296005 4.071973 15 H 3.839426 4.646152 3.325568 3.968227 4.875319 16 H 3.821864 4.614703 3.809918 3.430044 4.033727 6 7 8 9 10 6 C 0.000000 7 C 1.337913 0.000000 8 H 2.130137 1.079695 0.000000 9 H 1.093194 2.115358 2.486121 0.000000 10 H 2.135898 1.082228 1.805192 3.099616 0.000000 11 C 3.296283 3.299035 4.046286 4.072394 3.077535 12 H 3.430505 3.822270 4.615265 4.034397 3.810040 13 H 3.968500 3.839608 4.646401 4.875708 3.325530 14 C 2.985888 2.630450 3.089407 3.662523 2.563414 15 H 3.470905 2.686364 2.937110 4.213543 2.356585 16 H 2.842453 2.666516 2.895543 3.206086 3.005024 11 12 13 14 15 11 C 0.000000 12 H 1.081978 0.000000 13 H 1.081098 1.806219 0.000000 14 C 1.329445 2.124634 2.126993 0.000000 15 H 2.126993 3.099939 2.523855 1.081098 0.000000 16 H 2.124634 2.514882 3.099939 1.081977 1.806217 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): 4.0674069 3.1301366 2.0988801 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 139.9379760392 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:\Computational lab\Y3 Transition States\cyclohexene_TS_IRC3_PM6.chk" B after Tr= -0.000289 0.000000 0.000035 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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.802527978244E-01 A.U. after 11 cycles NFock= 10 Conv=0.33D-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=1.63D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.22D-04 Max=1.69D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.21D-05 Max=2.30D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.62D-06 Max=2.98D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.01D-06 Max=6.32D-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=2.35D-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 -0.006373044 0.001706783 0.002468393 2 1 -0.000955543 0.000136734 0.000354445 3 1 -0.000349780 0.000238871 0.000122242 4 6 -0.001375921 0.000127074 0.000304607 5 1 -0.000069408 -0.000061109 -0.000052963 6 6 -0.001375086 -0.000122945 0.000303800 7 6 -0.006375335 -0.001686945 0.002467339 8 1 -0.000955584 -0.000133769 0.000354346 9 1 -0.000069061 0.000061309 -0.000053078 10 1 -0.000350379 -0.000237757 0.000122191 11 6 0.007979648 -0.000056709 -0.002810030 12 1 0.000513529 0.000004366 -0.000159343 13 1 0.000631908 0.000006664 -0.000226496 14 6 0.007978825 0.000032021 -0.002809660 15 1 0.000631722 -0.000008621 -0.000226439 16 1 0.000513510 -0.000005967 -0.000159353 ------------------------------------------------------------------- Cartesian Forces: Max 0.007979648 RMS 0.002283712 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 = 0.000000293 at pt 67 Maximum DWI gradient std dev = 0.002496312 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 = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 3.65769 # 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 -0.589077 1.495338 0.606933 2 1 0 -0.554760 2.572912 0.548063 3 1 0 -0.050243 1.096918 1.456448 4 6 0 -1.252318 0.735113 -0.271238 5 1 0 -1.813293 1.192974 -1.090536 6 6 0 -1.254593 -0.731449 -0.271230 7 6 0 -0.593604 -1.493719 0.606866 8 1 0 -0.562636 -2.571394 0.547999 9 1 0 -1.817088 -1.187576 -1.090453 10 1 0 -0.053426 -1.096969 1.456308 11 6 0 1.753924 0.662056 -0.352250 12 1 0 1.407055 1.255813 -1.187538 13 1 0 2.116919 1.258900 0.472764 14 6 0 1.751854 -0.667069 -0.352464 15 1 0 2.112995 -1.265307 0.472354 16 1 0 1.403120 -1.259475 -1.187935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079726 0.000000 3 H 1.082014 1.805064 0.000000 4 C 1.337540 2.129634 2.135600 0.000000 5 H 2.114599 2.484580 3.099145 1.093425 0.000000 6 C 2.484484 3.475602 2.788952 1.466564 2.164904 7 C 2.989060 4.067241 2.780006 2.484485 3.403988 8 H 4.067245 5.144312 3.813705 3.475601 4.291783 9 H 3.403991 4.291791 3.850631 2.164905 2.380553 10 H 2.780002 3.813694 2.193889 2.788957 3.850633 11 C 2.665341 3.129210 2.591430 3.008220 3.681301 12 H 2.694818 2.931856 3.023182 2.860594 3.222421 13 H 2.719618 2.978283 2.385469 3.489936 4.230227 14 C 3.328124 4.077854 3.103445 3.316288 4.088372 15 H 3.865290 4.674888 3.350843 3.984965 4.888917 16 H 3.844398 4.640493 3.828526 3.445296 4.045899 6 7 8 9 10 6 C 0.000000 7 C 1.337540 0.000000 8 H 2.129633 1.079726 0.000000 9 H 1.093425 2.114598 2.484577 0.000000 10 H 2.135601 1.082014 1.805063 3.099145 0.000000 11 C 3.316563 3.328386 4.078247 4.088790 3.103476 12 H 3.445751 3.844795 4.641044 4.046563 3.828644 13 H 3.985237 3.865467 4.675129 4.889305 3.350802 14 C 3.008234 2.665490 3.129561 3.681427 2.591430 15 H 3.489781 2.719548 2.978353 4.230125 2.385348 16 H 2.860524 2.695011 2.932370 3.222485 3.023236 11 12 13 14 15 11 C 0.000000 12 H 1.081930 0.000000 13 H 1.081035 1.805691 0.000000 14 C 1.329127 2.124551 2.126883 0.000000 15 H 2.126884 3.099943 2.524211 1.081035 0.000000 16 H 2.124551 2.515292 3.099943 1.081930 1.805690 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): 4.0510224 3.0764928 2.0731708 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 139.6073805616 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:\Computational lab\Y3 Transition States\cyclohexene_TS_IRC3_PM6.chk" B after Tr= -0.000237 0.000000 0.000024 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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.790430517253E-01 A.U. after 11 cycles NFock= 10 Conv=0.35D-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=2.02D-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 -0.005508720 0.001320460 0.002098789 2 1 -0.000800004 0.000099124 0.000290738 3 1 -0.000334361 0.000192509 0.000124563 4 6 -0.001371251 0.000093430 0.000300584 5 1 -0.000064562 -0.000048800 -0.000045089 6 6 -0.001370512 -0.000089308 0.000299913 7 6 -0.005510366 -0.001303350 0.002097969 8 1 -0.000799980 -0.000096650 0.000290650 9 1 -0.000064273 0.000048986 -0.000045189 10 1 -0.000334841 -0.000191447 0.000124526 11 6 0.007036176 -0.000039142 -0.002425250 12 1 0.000462726 0.000002612 -0.000141036 13 1 0.000580856 0.000004070 -0.000202554 14 6 0.007035658 0.000017420 -0.002425042 15 1 0.000580728 -0.000005865 -0.000202519 16 1 0.000462725 -0.000004048 -0.000141052 ------------------------------------------------------------------- Cartesian Forces: Max 0.007036176 RMS 0.001993353 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 = 0.002520635 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 = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 3.91900 # 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 -0.603681 1.498615 0.612535 2 1 0 -0.579416 2.576672 0.556979 3 1 0 -0.061067 1.102618 1.460534 4 6 0 -1.256261 0.735306 -0.270448 5 1 0 -1.815487 1.191529 -1.092131 6 6 0 -1.258534 -0.731630 -0.270441 7 6 0 -0.608212 -1.496951 0.612466 8 1 0 -0.587293 -2.575078 0.556912 9 1 0 -1.819273 -1.186125 -1.092051 10 1 0 -0.064264 -1.102635 1.460393 11 6 0 1.772842 0.661895 -0.358681 12 1 0 1.421728 1.255965 -1.191919 13 1 0 2.135516 1.258993 0.466225 14 6 0 1.770772 -0.666967 -0.358895 15 1 0 2.131589 -1.265458 0.465816 16 1 0 1.417792 -1.259673 -1.192316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079760 0.000000 3 H 1.081825 1.804974 0.000000 4 C 1.337221 2.129174 2.135347 0.000000 5 H 2.113921 2.483155 3.098708 1.093634 0.000000 6 C 2.486458 3.477166 2.791894 1.466938 2.164234 7 C 2.995570 4.074103 2.788611 2.486459 3.404568 8 H 4.074106 5.151756 3.823467 3.477166 4.291285 9 H 3.404571 4.291291 3.852963 2.164234 2.377656 10 H 2.788608 3.823458 2.205256 2.791898 3.852965 11 C 2.700226 3.168268 2.620496 3.031277 3.700617 12 H 2.723456 2.967740 3.042647 2.879552 3.239393 13 H 2.753548 3.019167 2.416212 3.510141 4.247758 14 C 3.357298 4.108942 3.130078 3.337233 4.105228 15 H 3.891442 4.703171 3.377127 4.002833 4.903406 16 H 3.866781 4.665449 3.847734 3.461263 4.058635 6 7 8 9 10 6 C 0.000000 7 C 1.337221 0.000000 8 H 2.129173 1.079760 0.000000 9 H 1.093634 2.113920 2.483152 0.000000 10 H 2.135348 1.081824 1.804973 3.098708 0.000000 11 C 3.337505 3.357553 4.109324 4.105642 3.130105 12 H 3.461713 3.867170 4.665990 4.059293 3.847846 13 H 4.003103 3.891614 4.703405 4.903792 3.377083 14 C 3.031287 2.700366 3.168605 3.700739 2.620491 15 H 3.509983 2.753471 3.019226 4.247652 2.416085 16 H 2.879480 2.723643 2.968241 3.239453 3.042699 11 12 13 14 15 11 C 0.000000 12 H 1.081890 0.000000 13 H 1.080984 1.805254 0.000000 14 C 1.328864 2.124484 2.126777 0.000000 15 H 2.126778 3.099929 2.524454 1.080984 0.000000 16 H 2.124484 2.515641 3.099929 1.081890 1.805254 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): 4.0363400 3.0231480 2.0476863 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 139.2799328656 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:\Computational lab\Y3 Transition States\cyclohexene_TS_IRC3_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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.779901400719E-01 A.U. after 10 cycles NFock= 9 Conv=0.84D-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=8.67D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.98D-08 Max=1.24D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.97D-09 Max=2.13D-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 -0.004727512 0.000987406 0.001771924 2 1 -0.000658956 0.000069440 0.000235969 3 1 -0.000314579 0.000148848 0.000122450 4 6 -0.001356550 0.000068779 0.000288786 5 1 -0.000060467 -0.000037643 -0.000038014 6 6 -0.001355901 -0.000064695 0.000288233 7 6 -0.004728569 -0.000972746 0.001771288 8 1 -0.000658888 -0.000067408 0.000235895 9 1 -0.000060230 0.000037818 -0.000038101 10 1 -0.000314943 -0.000147852 0.000122424 11 6 0.006177098 -0.000026693 -0.002078331 12 1 0.000412734 0.000001335 -0.000122619 13 1 0.000528648 0.000002203 -0.000179520 14 6 0.006176805 0.000007656 -0.002078242 15 1 0.000528566 -0.000003836 -0.000179502 16 1 0.000412745 -0.000002612 -0.000122638 ------------------------------------------------------------------- Cartesian Forces: Max 0.006177098 RMS 0.001731920 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 = 0.000000306 at pt 45 Maximum DWI gradient std dev = 0.002507889 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 = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 4.18031 # 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 -0.618095 1.501394 0.617989 2 1 0 -0.602694 2.579792 0.565315 3 1 0 -0.072748 1.107605 1.465051 4 6 0 -1.260742 0.735460 -0.269581 5 1 0 -1.817883 1.190271 -1.093705 6 6 0 -1.263013 -0.731771 -0.269576 7 6 0 -0.622629 -1.499685 0.617918 8 1 0 -0.610571 -2.578126 0.565245 9 1 0 -1.821661 -1.184860 -1.093628 10 1 0 -0.075958 -1.107584 1.464909 11 6 0 1.791980 0.661756 -0.365021 12 1 0 1.436753 1.256092 -1.196280 13 1 0 2.154965 1.259037 0.459564 14 6 0 1.789910 -0.666887 -0.365234 15 1 0 2.151035 -1.265562 0.459156 16 1 0 1.432818 -1.259846 -1.196678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079793 0.000000 3 H 1.081660 1.804911 0.000000 4 C 1.336948 2.128764 2.135128 0.000000 5 H 2.113335 2.481894 3.098316 1.093818 0.000000 6 C 2.488115 3.478435 2.794453 1.467233 2.163634 7 C 3.001083 4.079865 2.796063 2.488116 3.405018 8 H 4.079868 5.157924 3.831908 3.478435 4.290749 9 H 3.405021 4.290755 3.854988 2.163634 2.375134 10 H 2.796060 3.831901 2.215191 2.794456 3.854990 11 C 2.734916 3.206065 2.650501 3.055103 3.720406 12 H 2.752116 3.002456 3.063221 2.899363 3.256917 13 H 2.788135 3.059454 2.448804 3.531692 4.266251 14 C 3.386245 4.139010 3.157255 3.358900 4.122605 15 H 3.917826 4.730861 3.404256 4.021862 4.918822 16 H 3.888921 4.689429 3.867345 3.477934 4.071945 6 7 8 9 10 6 C 0.000000 7 C 1.336948 0.000000 8 H 2.128764 1.079793 0.000000 9 H 1.093818 2.113334 2.481892 0.000000 10 H 2.135129 1.081660 1.804910 3.098317 0.000000 11 C 3.359168 3.386493 4.139382 4.123017 3.157278 12 H 3.478378 3.889302 4.689961 4.072597 3.867452 13 H 4.022131 3.917991 4.731087 4.919207 3.404208 14 C 3.055110 2.735047 3.206390 3.720524 2.650491 15 H 3.531531 2.788051 3.059502 4.266142 2.448672 16 H 2.899291 2.752297 3.002944 3.256974 3.063272 11 12 13 14 15 11 C 0.000000 12 H 1.081856 0.000000 13 H 1.080945 1.804898 0.000000 14 C 1.328645 2.124431 2.126674 0.000000 15 H 2.126675 3.099904 2.524602 1.080946 0.000000 16 H 2.124431 2.515941 3.099904 1.081856 1.804898 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): 4.0234249 2.9701378 2.0224443 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 138.9562013012 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:\Computational lab\Y3 Transition States\cyclohexene_TS_IRC3_PM6.chk" B after Tr= -0.000116 0.000000 0.000004 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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.770781380405E-01 A.U. after 10 cycles NFock= 9 Conv=0.77D-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 -0.004028459 0.000707253 0.001485349 2 1 -0.000535013 0.000046658 0.000190226 3 1 -0.000291020 0.000109553 0.000116397 4 6 -0.001329337 0.000050545 0.000270574 5 1 -0.000057579 -0.000027832 -0.000031260 6 6 -0.001328772 -0.000046538 0.000270124 7 6 -0.004029007 -0.000694772 0.001484855 8 1 -0.000534919 -0.000045014 0.000190162 9 1 -0.000057390 0.000027997 -0.000031332 10 1 -0.000291275 -0.000108632 0.000116379 11 6 0.005399710 -0.000017893 -0.001768089 12 1 0.000364806 0.000000401 -0.000104756 13 1 0.000476958 0.000000897 -0.000157890 14 6 0.005399564 0.000001272 -0.001768076 15 1 0.000476910 -0.000002367 -0.000157885 16 1 0.000364826 -0.000001526 -0.000104778 ------------------------------------------------------------------- Cartesian Forces: Max 0.005399710 RMS 0.001498445 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 = 0.002463337 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 = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 4.44161 # 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 -0.632285 1.503650 0.623281 2 1 0 -0.624475 2.582280 0.573105 3 1 0 -0.085179 1.111756 1.469910 4 6 0 -1.265801 0.735583 -0.268648 5 1 0 -1.820562 1.189225 -1.095225 6 6 0 -1.268070 -0.731879 -0.268645 7 6 0 -0.636820 -1.501898 0.623208 8 1 0 -0.632350 -2.580547 0.573032 9 1 0 -1.824333 -1.183806 -1.095151 10 1 0 -0.088399 -1.111697 1.469767 11 6 0 1.811339 0.661635 -0.371251 12 1 0 1.452064 1.256198 -1.200568 13 1 0 2.175227 1.259042 0.452808 14 6 0 1.809269 -0.666826 -0.371464 15 1 0 2.171295 -1.265629 0.452400 16 1 0 1.448131 -1.259999 -1.200968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079825 0.000000 3 H 1.081520 1.804866 0.000000 4 C 1.336716 2.128412 2.134938 0.000000 5 H 2.112849 2.480837 3.097978 1.093974 0.000000 6 C 2.489447 3.479426 2.796568 1.467464 2.163128 7 C 3.005551 4.084504 2.802213 2.489447 3.405349 8 H 4.084506 5.162833 3.838866 3.479426 4.290234 9 H 3.405350 4.290238 3.856657 2.163128 2.373034 10 H 2.802212 3.838860 2.223455 2.796571 3.856658 11 C 2.769365 3.242511 2.681281 3.079739 3.740748 12 H 2.780678 3.035856 3.084710 2.919984 3.275006 13 H 2.823299 3.098994 2.483068 3.554600 4.285745 14 C 3.414918 4.167974 3.184799 3.381328 4.140583 15 H 3.944384 4.757868 3.432050 4.042078 4.935218 16 H 3.910725 4.712339 3.887139 3.495282 4.085858 6 7 8 9 10 6 C 0.000000 7 C 1.336715 0.000000 8 H 2.128411 1.079825 0.000000 9 H 1.093974 2.112848 2.480835 0.000000 10 H 2.134938 1.081520 1.804865 3.097979 0.000000 11 C 3.381593 3.415158 4.168337 4.140990 3.184817 12 H 3.495720 3.911098 4.712861 4.086504 3.887241 13 H 4.042344 3.944544 4.758086 4.935601 3.431997 14 C 3.079743 2.769489 3.242824 3.740862 2.681266 15 H 3.554438 2.823209 3.099030 4.285633 2.482931 16 H 2.919911 2.780854 3.036333 3.275060 3.084759 11 12 13 14 15 11 C 0.000000 12 H 1.081828 0.000000 13 H 1.080917 1.804612 0.000000 14 C 1.328462 2.124389 2.126573 0.000000 15 H 2.126574 3.099873 2.524674 1.080917 0.000000 16 H 2.124389 2.516201 3.099873 1.081828 1.804612 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): 4.0123213 2.9175240 1.9974648 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 138.6367654107 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:\Computational lab\Y3 Transition States\cyclohexene_TS_IRC3_PM6.chk" B after Tr= -0.000053 0.000000 -0.000003 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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.762914710727E-01 A.U. after 10 cycles NFock= 9 Conv=0.67D-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=9.52D-07 Max=6.18D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.39D-07 Max=8.77D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.91D-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 -0.003409706 0.000479161 0.001236023 2 1 -0.000429307 0.000029632 0.000152921 3 1 -0.000264457 0.000075884 0.000107048 4 6 -0.001288260 0.000036926 0.000248020 5 1 -0.000056037 -0.000019531 -0.000024622 6 6 -0.001287771 -0.000033038 0.000247659 7 6 -0.003409835 -0.000468605 0.001235639 8 1 -0.000429196 -0.000028315 0.000152867 9 1 -0.000055889 0.000019692 -0.000024681 10 1 -0.000264621 -0.000075049 0.000107034 11 6 0.004700719 -0.000011666 -0.001493027 12 1 0.000319733 -0.000000300 -0.000087877 13 1 0.000427109 -0.000000003 -0.000138017 14 6 0.004700676 -0.000002789 -0.001493068 15 1 0.000427084 -0.000001314 -0.000138020 16 1 0.000319758 -0.000000685 -0.000087900 ------------------------------------------------------------------- Cartesian Forces: Max 0.004700719 RMS 0.001291592 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 = 0.002400219 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 = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 4.70291 # 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 -0.646215 1.505378 0.628394 2 1 0 -0.644720 2.584162 0.580400 3 1 0 -0.098204 1.114999 1.474989 4 6 0 -1.271465 0.735682 -0.267658 5 1 0 -1.823628 1.188406 -1.096639 6 6 0 -1.273731 -0.731960 -0.267656 7 6 0 -0.650749 -1.503582 0.628319 8 1 0 -0.652591 -2.582366 0.580325 9 1 0 -1.827392 -1.182978 -1.096568 10 1 0 -0.101430 -1.114898 1.474846 11 6 0 1.830912 0.661528 -0.377349 12 1 0 1.467587 1.256288 -1.204729 13 1 0 2.196267 1.259014 0.445977 14 6 0 1.828841 -0.666779 -0.377563 15 1 0 2.192335 -1.265666 0.445569 16 1 0 1.463655 -1.260137 -1.205129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079852 0.000000 3 H 1.081404 1.804830 0.000000 4 C 1.336517 2.128119 2.134769 0.000000 5 H 2.112466 2.480004 3.097700 1.094099 0.000000 6 C 2.490454 3.480161 2.798202 1.467644 2.162731 7 C 3.008963 4.088030 2.806978 2.490455 3.405572 8 H 4.088031 5.166534 3.844252 3.480161 4.289785 9 H 3.405574 4.289788 3.857939 2.162731 2.371387 10 H 2.806976 3.844248 2.229899 2.798204 3.857941 11 C 2.803526 3.277584 2.712615 3.105201 3.761734 12 H 2.809011 3.067861 3.106855 2.941349 3.293689 13 H 2.858964 3.137721 2.518770 3.578871 4.306299 14 C 3.443271 4.195809 3.212504 3.404537 4.159244 15 H 3.971080 4.784165 3.460324 4.063496 4.952659 16 H 3.932102 4.734130 3.906879 3.513264 4.100409 6 7 8 9 10 6 C 0.000000 7 C 1.336517 0.000000 8 H 2.128118 1.079852 0.000000 9 H 1.094099 2.112465 2.480002 0.000000 10 H 2.134770 1.081404 1.804829 3.097700 0.000000 11 C 3.404798 3.443503 4.196162 4.159647 3.212516 12 H 3.513696 3.932467 4.734642 4.101049 3.906975 13 H 4.063759 3.971233 4.784375 4.953040 3.460266 14 C 3.105203 2.803642 3.277885 3.761844 2.712596 15 H 3.578707 2.858869 3.137748 4.306185 2.518631 16 H 2.941276 2.809182 3.068327 3.293740 3.106904 11 12 13 14 15 11 C 0.000000 12 H 1.081805 0.000000 13 H 1.080898 1.804387 0.000000 14 C 1.328309 2.124357 2.126476 0.000000 15 H 2.126476 3.099838 2.524684 1.080898 0.000000 16 H 2.124357 2.516428 3.099838 1.081805 1.804386 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): 4.0030361 2.8653918 1.9727645 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 138.3221488141 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:\Computational lab\Y3 Transition States\cyclohexene_TS_IRC3_PM6.chk" B after Tr= 0.000010 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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.756152889742E-01 A.U. after 10 cycles NFock= 9 Conv=0.59D-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=9.42D-07 Max=6.16D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.37D-07 Max=9.13D-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 -0.002868193 0.000301239 0.001020414 2 1 -0.000341604 0.000017268 0.000122943 3 1 -0.000235899 0.000048606 0.000095262 4 6 -0.001233423 0.000026683 0.000223615 5 1 -0.000055681 -0.000012832 -0.000018140 6 6 -0.001233004 -0.000022957 0.000223330 7 6 -0.002868001 -0.000292361 0.001020112 8 1 -0.000341491 -0.000016223 0.000122900 9 1 -0.000055569 0.000012992 -0.000018186 10 1 -0.000235984 -0.000047861 0.000095249 11 6 0.004076340 -0.000007218 -0.001251343 12 1 0.000277952 -0.000000852 -0.000072213 13 1 0.000380111 -0.000000625 -0.000120140 14 6 0.004076363 -0.000005309 -0.001251418 15 1 0.000380103 -0.000000546 -0.000120148 16 1 0.000277979 -0.000000003 -0.000072237 ------------------------------------------------------------------- Cartesian Forces: Max 0.004076363 RMS 0.001109676 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 = 0.002334369 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 = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 4.96421 # 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 -0.659852 1.506595 0.633302 2 1 0 -0.663469 2.585482 0.587253 3 1 0 -0.111624 1.117321 1.480146 4 6 0 -1.277744 0.735761 -0.266615 5 1 0 -1.827203 1.187814 -1.097881 6 6 0 -1.280009 -0.732020 -0.266614 7 6 0 -0.664385 -1.504758 0.633226 8 1 0 -0.671335 -2.583628 0.587176 9 1 0 -1.830961 -1.182377 -1.097813 10 1 0 -0.114853 -1.117177 1.480002 11 6 0 1.850684 0.661433 -0.383291 12 1 0 1.483234 1.256363 -1.208699 13 1 0 2.218067 1.258962 0.439086 14 6 0 1.848614 -0.666744 -0.383505 15 1 0 2.214135 -1.265682 0.438677 16 1 0 1.479303 -1.260260 -1.209101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079875 0.000000 3 H 1.081311 1.804796 0.000000 4 C 1.336349 2.127885 2.134620 0.000000 5 H 2.112185 2.479401 3.097484 1.094193 0.000000 6 C 2.491153 3.480666 2.799349 1.467783 2.162450 7 C 3.011356 4.090498 2.810358 2.491154 3.405704 8 H 4.090500 5.169117 3.848077 3.480666 4.289432 9 H 3.405705 4.289434 3.858834 2.162450 2.370194 10 H 2.810357 3.848073 2.234500 2.799351 3.858835 11 C 2.837349 3.311327 2.744245 3.131485 3.783460 12 H 2.836971 3.098441 3.129344 2.963368 3.313000 13 H 2.895076 3.175667 2.555647 3.604505 4.327995 14 C 3.471268 4.222547 3.240157 3.428527 4.178678 15 H 3.997900 4.809797 3.488913 4.086127 4.971224 16 H 3.952964 4.754797 3.926320 3.531811 4.115631 6 7 8 9 10 6 C 0.000000 7 C 1.336349 0.000000 8 H 2.127885 1.079875 0.000000 9 H 1.094194 2.112184 2.479400 0.000000 10 H 2.134620 1.081311 1.804796 3.097484 0.000000 11 C 3.428784 3.471492 4.222891 4.179077 3.240162 12 H 3.532237 3.953320 4.755299 4.116264 3.926410 13 H 4.086387 3.998046 4.809998 4.971602 3.488849 14 C 3.131486 2.837459 3.311617 3.783567 2.744221 15 H 3.604341 2.894976 3.175684 4.327880 2.555503 16 H 2.963295 2.837137 3.098896 3.313050 3.129391 11 12 13 14 15 11 C 0.000000 12 H 1.081786 0.000000 13 H 1.080887 1.804213 0.000000 14 C 1.328179 2.124333 2.126381 0.000000 15 H 2.126382 3.099803 2.524647 1.080887 0.000000 16 H 2.124333 2.516626 3.099803 1.081786 1.804213 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): 3.9955235 2.8138427 1.9483502 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 138.0127349769 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:\Computational lab\Y3 Transition States\cyclohexene_TS_IRC3_PM6.chk" B after Tr= 0.000071 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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.750357643459E-01 A.U. after 10 cycles NFock= 9 Conv=0.49D-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=9.38D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.93D-08 Max=1.35D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.56D-09 Max=1.78D-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 -0.002399487 0.000170024 0.000834736 2 1 -0.000270563 0.000008638 0.000098889 3 1 -0.000206498 0.000027919 0.000082046 4 6 -0.001166396 0.000018945 0.000199795 5 1 -0.000056146 -0.000007724 -0.000011999 6 6 -0.001166044 -0.000015420 0.000199576 7 6 -0.002399072 -0.000162597 0.000834497 8 1 -0.000270451 -0.000007810 0.000098854 9 1 -0.000056064 0.000007886 -0.000012033 10 1 -0.000206525 -0.000027268 0.000082035 11 6 0.003522268 -0.000003959 -0.001040893 12 1 0.000239631 -0.000001328 -0.000057834 13 1 0.000336679 -0.000001085 -0.000104408 14 6 0.003522324 -0.000006860 -0.001040984 15 1 0.000336682 0.000000049 -0.000104420 16 1 0.000239660 0.000000591 -0.000057857 ------------------------------------------------------------------- Cartesian Forces: Max 0.003522324 RMS 0.000950718 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 = 0.002279258 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 = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 5.22551 # 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 -0.673171 1.507351 0.637976 2 1 0 -0.680827 2.586309 0.593700 3 1 0 -0.125216 1.118781 1.485228 4 6 0 -1.284639 0.735825 -0.265518 5 1 0 -1.831419 1.187435 -1.098875 6 6 0 -1.286902 -0.732063 -0.265518 7 6 0 -0.677701 -1.505472 0.637898 8 1 0 -0.688687 -2.584401 0.593620 9 1 0 -1.835172 -1.181985 -1.098809 10 1 0 -0.128446 -1.118595 1.485083 11 6 0 1.870637 0.661347 -0.389050 12 1 0 1.498898 1.256425 -1.212410 13 1 0 2.240629 1.258893 0.432139 14 6 0 1.868568 -0.666720 -0.389265 15 1 0 2.236697 -1.265682 0.431730 16 1 0 1.494969 -1.260371 -1.212814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079894 0.000000 3 H 1.081239 1.804762 0.000000 4 C 1.336206 2.127707 2.134486 0.000000 5 H 2.111998 2.479016 3.097326 1.094259 0.000000 6 C 2.491574 3.480974 2.800045 1.467890 2.162280 7 C 3.012826 4.092021 2.812456 2.491575 3.405758 8 H 4.092022 5.170716 3.850458 3.480974 4.289186 9 H 3.405759 4.289189 3.859368 2.162280 2.369423 10 H 2.812456 3.850455 2.237378 2.800046 3.859369 11 C 2.870795 3.343837 2.775896 3.158572 3.806027 12 H 2.864398 3.127591 3.151816 2.985919 3.332965 13 H 2.931609 3.212950 2.593425 3.631507 4.350941 14 C 3.498892 4.248274 3.267554 3.453283 4.198968 15 H 4.024870 4.834875 3.517692 4.109987 4.991002 16 H 3.973227 4.774361 3.945224 3.550829 4.131536 6 7 8 9 10 6 C 0.000000 7 C 1.336206 0.000000 8 H 2.127706 1.079894 0.000000 9 H 1.094259 2.111998 2.479014 0.000000 10 H 2.134486 1.081239 1.804762 3.097326 0.000000 11 C 3.453535 3.499108 4.248607 4.199364 3.267553 12 H 3.551249 3.973575 4.774853 4.132163 3.945306 13 H 4.110244 4.025009 4.835068 4.991377 3.517621 14 C 3.158571 2.870898 3.344117 3.806132 2.775867 15 H 3.631343 2.931505 3.212959 4.350824 2.593278 16 H 2.985847 2.864560 3.128037 3.333014 3.151861 11 12 13 14 15 11 C 0.000000 12 H 1.081772 0.000000 13 H 1.080882 1.804083 0.000000 14 C 1.328069 2.124314 2.126292 0.000000 15 H 2.126293 3.099769 2.524578 1.080882 0.000000 16 H 2.124315 2.516799 3.099769 1.081772 1.804082 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): 3.9896775 2.7629846 1.9242139 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 137.7086983526 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:\Computational lab\Y3 Transition States\cyclohexene_TS_IRC3_PM6.chk" B after Tr= 0.000126 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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.745402900873E-01 A.U. after 10 cycles NFock= 9 Conv=0.43D-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=4.79D-06 Max=3.06D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.27D-07 Max=6.13D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.33D-07 Max=9.54D-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 -0.001997823 0.000080233 0.000675284 2 1 -0.000214083 0.000002978 0.000079342 3 1 -0.000177413 0.000013461 0.000068421 4 6 -0.001089925 0.000013096 0.000178436 5 1 -0.000056982 -0.000004093 -0.000006431 6 6 -0.001089637 -0.000009801 0.000178277 7 6 -0.001997277 -0.000074048 0.000675089 8 1 -0.000213979 -0.000002323 0.000079316 9 1 -0.000056926 0.000004258 -0.000006454 10 1 -0.000177398 -0.000012901 0.000068407 11 6 0.003033650 -0.000001451 -0.000859203 12 1 0.000204769 -0.000001794 -0.000044673 13 1 0.000297247 -0.000001486 -0.000090901 14 6 0.003033724 -0.000007864 -0.000859301 15 1 0.000297256 0.000000572 -0.000090914 16 1 0.000204797 0.000001163 -0.000044695 ------------------------------------------------------------------- Cartesian Forces: Max 0.003033724 RMS 0.000812545 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 = 0.002247482 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 = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 5.48681 # 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 -0.686151 1.507720 0.642377 2 1 0 -0.696944 2.586731 0.599742 3 1 0 -0.138751 1.119507 1.490082 4 6 0 -1.292139 0.735877 -0.264354 5 1 0 -1.836405 1.187237 -1.099544 6 6 0 -1.294399 -0.732093 -0.264355 7 6 0 -0.690677 -1.505801 0.642298 8 1 0 -0.704797 -2.584773 0.599660 9 1 0 -1.840155 -1.181773 -1.099479 10 1 0 -0.141979 -1.119278 1.489935 11 6 0 1.890754 0.661269 -0.394601 12 1 0 1.514448 1.256477 -1.215778 13 1 0 2.263988 1.258811 0.425125 14 6 0 1.888685 -0.666704 -0.394816 15 1 0 2.260057 -1.265672 0.424714 16 1 0 1.510521 -1.260470 -1.216183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079907 0.000000 3 H 1.081184 1.804724 0.000000 4 C 1.336085 2.127576 2.134366 0.000000 5 H 2.111891 2.478816 3.097221 1.094300 0.000000 6 C 2.491765 3.481122 2.800356 1.467972 2.162207 7 C 3.013524 4.092758 2.813467 2.491765 3.405754 8 H 4.092758 5.171510 3.851617 3.481122 4.289043 9 H 3.405754 4.289045 3.859597 2.162207 2.369013 10 H 2.813467 3.851614 2.238787 2.800357 3.859598 11 C 2.903832 3.375249 2.807294 3.186431 3.829530 12 H 2.891107 3.155304 3.173878 3.008848 3.353583 13 H 2.968581 3.249767 2.631861 3.659902 4.375267 14 C 3.526141 4.273109 3.294523 3.478778 4.220194 15 H 4.052063 4.859578 3.546599 4.135107 5.012098 16 H 3.992805 4.792853 3.963364 3.570194 4.148106 6 7 8 9 10 6 C 0.000000 7 C 1.336085 0.000000 8 H 2.127575 1.079907 0.000000 9 H 1.094300 2.111891 2.478815 0.000000 10 H 2.134366 1.081184 1.804725 3.097221 0.000000 11 C 3.479027 3.526349 4.273433 4.220585 3.294515 12 H 3.570608 3.993144 4.793335 4.148728 3.963438 13 H 4.135360 4.052195 4.859762 5.012470 3.546520 14 C 3.186428 2.903928 3.375518 3.829634 2.807260 15 H 3.659738 2.968473 3.249768 4.375150 2.631711 16 H 3.008777 2.891265 3.155741 3.353631 3.173920 11 12 13 14 15 11 C 0.000000 12 H 1.081763 0.000000 13 H 1.080884 1.803989 0.000000 14 C 1.327974 2.124301 2.126208 0.000000 15 H 2.126209 3.099739 2.524486 1.080884 0.000000 16 H 2.124301 2.516949 3.099739 1.081763 1.803989 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): 3.9853370 2.7129230 1.9003325 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 137.4099859249 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:\Computational lab\Y3 Transition States\cyclohexene_TS_IRC3_PM6.chk" B after Tr= 0.000175 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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.741175627346E-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=1.54D-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=1.52D-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=4.81D-06 Max=3.07D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.20D-07 Max=6.12D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.31D-07 Max=9.64D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.93D-08 Max=1.34D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.45D-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 -0.001656427 0.000024874 0.000538745 2 1 -0.000169725 -0.000000351 0.000063129 3 1 -0.000149642 0.000004385 0.000055240 4 6 -0.001007441 0.000008643 0.000160484 5 1 -0.000057774 -0.000001728 -0.000001609 6 6 -0.001007211 -0.000005596 0.000160375 7 6 -0.001655828 -0.000019744 0.000538585 8 1 -0.000169630 0.000000871 0.000063108 9 1 -0.000057739 0.000001895 -0.000001624 10 1 -0.000149602 -0.000003912 0.000055226 11 6 0.002605242 0.000000648 -0.000703554 12 1 0.000173247 -0.000002323 -0.000032555 13 1 0.000261961 -0.000001924 -0.000079654 14 6 0.002605321 -0.000008646 -0.000703652 15 1 0.000261975 0.000001120 -0.000079668 16 1 0.000173274 0.000001788 -0.000032575 ------------------------------------------------------------------- Cartesian Forces: Max 0.002605321 RMS 0.000692945 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 = 0.002261108 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 = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 5.74811 # 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 -0.698775 1.507798 0.646462 2 1 0 -0.711983 2.586852 0.605347 3 1 0 -0.152003 1.119675 1.494560 4 6 0 -1.300229 0.735921 -0.263104 5 1 0 -1.842287 1.187178 -1.099812 6 6 0 -1.302487 -0.732113 -0.263105 7 6 0 -0.703296 -1.505840 0.646382 8 1 0 -0.719827 -2.584847 0.605263 9 1 0 -1.846034 -1.181697 -1.099749 10 1 0 -0.155226 -1.119404 1.494413 11 6 0 1.911016 0.661198 -0.399915 12 1 0 1.529719 1.256518 -1.218699 13 1 0 2.288219 1.258721 0.418013 14 6 0 1.908948 -0.666694 -0.400132 15 1 0 2.284289 -1.265656 0.417602 16 1 0 1.525795 -1.260558 -1.219107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079917 0.000000 3 H 1.081143 1.804684 0.000000 4 C 1.335983 2.127483 2.134262 0.000000 5 H 2.111846 2.478758 3.097158 1.094322 0.000000 6 C 2.491783 3.481153 2.800379 1.468036 2.162207 7 C 3.013642 4.092906 2.813656 2.491784 3.405707 8 H 4.092907 5.171705 3.851852 3.481154 4.288983 9 H 3.405707 4.288984 3.859598 2.162207 2.368878 10 H 2.813656 3.851850 2.239082 2.800380 3.859598 11 C 2.936435 3.405704 2.838184 3.215027 3.854062 12 H 2.916875 3.181534 3.195105 3.031962 3.374814 13 H 3.006055 3.286371 2.670763 3.689743 4.401136 14 C 3.553027 4.297188 3.320918 3.504986 4.242424 15 H 4.079596 4.884128 3.575635 4.161543 5.034637 16 H 4.011590 4.810284 3.980516 3.589746 4.165287 6 7 8 9 10 6 C 0.000000 7 C 1.335983 0.000000 8 H 2.127483 1.079917 0.000000 9 H 1.094322 2.111845 2.478757 0.000000 10 H 2.134262 1.081143 1.804684 3.097158 0.000000 11 C 3.505230 3.553227 4.297502 4.242812 3.320901 12 H 3.590154 4.011921 4.810757 4.165904 3.980581 13 H 4.161792 4.079720 4.884304 5.035007 3.575548 14 C 3.215023 2.936525 3.405964 3.854165 2.838144 15 H 3.689580 3.005944 3.286365 4.401020 2.670608 16 H 3.031892 2.917029 3.181963 3.374862 3.195144 11 12 13 14 15 11 C 0.000000 12 H 1.081758 0.000000 13 H 1.080890 1.803928 0.000000 14 C 1.327894 2.124291 2.126131 0.000000 15 H 2.126131 3.099713 2.524380 1.080890 0.000000 16 H 2.124291 2.517078 3.099713 1.081758 1.803928 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): 3.9823052 2.6637555 1.8766719 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 137.1163773976 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:\Computational lab\Y3 Transition States\cyclohexene_TS_IRC3_PM6.chk" B after Tr= 0.000218 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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.737575603731E-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=1.43D-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=9.70D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.92D-08 Max=1.31D-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 -0.001368005 -0.000004183 0.000422347 2 1 -0.000135061 -0.000001938 0.000049448 3 1 -0.000123932 -0.000000484 0.000043104 4 6 -0.000922511 0.000005237 0.000145919 5 1 -0.000058222 -0.000000358 0.000002378 6 6 -0.000922332 -0.000002448 0.000145851 7 6 -0.001367411 0.000008424 0.000422211 8 1 -0.000134978 0.000002353 0.000049433 9 1 -0.000058202 0.000000527 0.000002372 10 1 -0.000123878 0.000000876 0.000043087 11 6 0.002231523 0.000002623 -0.000571092 12 1 0.000144926 -0.000003006 -0.000021212 13 1 0.000230758 -0.000002512 -0.000070708 14 6 0.002231597 -0.000009473 -0.000571185 15 1 0.000230775 0.000001805 -0.000070722 16 1 0.000144953 0.000002557 -0.000021230 ------------------------------------------------------------------- Cartesian Forces: Max 0.002231597 RMS 0.000589783 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 = 0.002393478 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 = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 6.00941 # 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 -0.711028 1.507689 0.650181 2 1 0 -0.726097 2.586777 0.610452 3 1 0 -0.164760 1.119483 1.498529 4 6 0 -1.308894 0.735959 -0.261744 5 1 0 -1.849182 1.187211 -1.099611 6 6 0 -1.311151 -0.732124 -0.261746 7 6 0 -0.715543 -1.505693 0.650099 8 1 0 -0.733934 -2.584729 0.610367 9 1 0 -1.852928 -1.181711 -1.099547 10 1 0 -0.167977 -1.119171 1.498379 11 6 0 1.931405 0.661132 -0.404964 12 1 0 1.544503 1.256549 -1.221045 13 1 0 2.313447 1.258626 0.410751 14 6 0 1.929338 -0.666691 -0.405181 15 1 0 2.309518 -1.265639 0.410337 16 1 0 1.540581 -1.260634 -1.221455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079925 0.000000 3 H 1.081113 1.804642 0.000000 4 C 1.335896 2.127418 2.134172 0.000000 5 H 2.111841 2.478794 3.097127 1.094332 0.000000 6 C 2.491690 3.481109 2.800219 1.468084 2.162254 7 C 3.013385 4.092676 2.813315 2.491691 3.405635 8 H 4.092676 5.171512 3.851491 3.481109 4.288979 9 H 3.405636 4.288980 3.859456 2.162254 2.368925 10 H 2.813315 3.851489 2.238657 2.800220 3.859456 11 C 2.968575 3.435331 2.868324 3.244325 3.879707 12 H 2.941425 3.206169 3.215036 3.055020 3.396565 13 H 3.044143 3.323055 2.710006 3.721126 4.428744 14 C 3.579559 4.320637 3.346607 3.531875 4.265723 15 H 4.107624 4.908780 3.604861 4.189391 5.058775 16 H 4.029438 4.826623 3.996431 3.609284 4.182976 6 7 8 9 10 6 C 0.000000 7 C 1.335896 0.000000 8 H 2.127418 1.079925 0.000000 9 H 1.094332 2.111841 2.478793 0.000000 10 H 2.134172 1.081113 1.804642 3.097126 0.000000 11 C 3.532115 3.579751 4.320942 4.266109 3.346580 12 H 3.609687 4.029761 4.827087 4.183588 3.996487 13 H 4.189636 4.107740 4.908947 5.059143 3.604764 14 C 3.244321 2.968659 3.435582 3.879810 2.868277 15 H 3.720965 3.044028 3.323042 4.428629 2.709847 16 H 3.054953 2.941575 3.206589 3.396615 3.215070 11 12 13 14 15 11 C 0.000000 12 H 1.081759 0.000000 13 H 1.080901 1.803895 0.000000 14 C 1.327824 2.124284 2.126060 0.000000 15 H 2.126061 3.099692 2.524269 1.080901 0.000000 16 H 2.124284 2.517186 3.099692 1.081759 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): 3.9803826 2.6155710 1.8531983 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 136.8276207792 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:\Computational lab\Y3 Transition States\cyclohexene_TS_IRC3_PM6.chk" B after Tr= 0.000255 0.000000 -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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.734514450456E-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=1.37D-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=9.71D-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 -0.001125312 -0.000015312 0.000323828 2 1 -0.000107919 -0.000002347 0.000037854 3 1 -0.000100743 -0.000002440 0.000032312 4 6 -0.000838374 0.000002639 0.000134002 5 1 -0.000058160 0.000000308 0.000005553 6 6 -0.000838241 -0.000000105 0.000133969 7 6 -0.001124762 0.000018803 0.000323709 8 1 -0.000107850 0.000002679 0.000037844 9 1 -0.000058155 -0.000000139 0.000005555 10 1 -0.000100682 0.000002759 0.000032293 11 6 0.001906986 0.000004765 -0.000458970 12 1 0.000119686 -0.000003973 -0.000010267 13 1 0.000203373 -0.000003393 -0.000064164 14 6 0.001907048 -0.000010617 -0.000459056 15 1 0.000203393 0.000002773 -0.000064176 16 1 0.000119712 0.000003599 -0.000010284 ------------------------------------------------------------------- Cartesian Forces: Max 0.001907048 RMS 0.000501109 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 = 0.002828341 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 = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 6.27071 # 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 -0.722885 1.507486 0.653481 2 1 0 -0.739414 2.586603 0.614986 3 1 0 -0.176819 1.119113 1.501856 4 6 0 -1.318124 0.735991 -0.260251 5 1 0 -1.857203 1.187293 -1.098873 6 6 0 -1.320380 -0.732129 -0.260253 7 6 0 -0.727395 -1.505452 0.653398 8 1 0 -0.747242 -2.584514 0.614900 9 1 0 -1.860949 -1.181769 -1.098809 10 1 0 -0.180028 -1.118763 1.501703 11 6 0 1.951896 0.661070 -0.409714 12 1 0 1.558534 1.256571 -1.222649 13 1 0 2.339848 1.258530 0.403253 14 6 0 1.949830 -0.666692 -0.409932 15 1 0 2.335921 -1.265624 0.402838 16 1 0 1.554613 -1.260699 -1.223060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079931 0.000000 3 H 1.081093 1.804599 0.000000 4 C 1.335821 2.127372 2.134099 0.000000 5 H 2.111858 2.478878 3.097116 1.094334 0.000000 6 C 2.491542 3.481027 2.799974 1.468122 2.162324 7 C 3.012941 4.092254 2.812713 2.491542 3.405554 8 H 4.092254 5.171123 3.850835 3.481027 4.289005 9 H 3.405554 4.289005 3.859250 2.162324 2.369065 10 H 2.812713 3.850833 2.237878 2.799975 3.859250 11 C 3.000209 3.464222 2.897470 3.274291 3.906544 12 H 2.964404 3.229002 3.233152 3.077722 3.418680 13 H 3.083006 3.360128 2.749541 3.754203 4.458328 14 C 3.605732 4.343549 3.371449 3.559417 4.290152 15 H 4.136333 4.933796 3.634374 4.218791 5.084705 16 H 4.046141 4.841768 4.010802 3.628553 4.201021 6 7 8 9 10 6 C 0.000000 7 C 1.335821 0.000000 8 H 2.127372 1.079931 0.000000 9 H 1.094334 2.111858 2.478877 0.000000 10 H 2.134099 1.081093 1.804600 3.097116 0.000000 11 C 3.559653 3.605915 4.343846 4.290536 3.371412 12 H 3.628949 4.046454 4.842223 4.201631 4.010848 13 H 4.219032 4.136441 4.933954 5.085071 3.634265 14 C 3.274287 3.000287 3.464465 3.906647 2.897414 15 H 3.754043 3.082888 3.360109 4.458216 2.749376 16 H 3.077656 2.964551 3.229415 3.418733 3.233182 11 12 13 14 15 11 C 0.000000 12 H 1.081766 0.000000 13 H 1.080917 1.803889 0.000000 14 C 1.327764 2.124279 2.125998 0.000000 15 H 2.125998 3.099679 2.524158 1.080917 0.000000 16 H 2.124280 2.517273 3.099679 1.081767 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): 3.9794044 2.5684541 1.8298902 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 136.5436158640 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:\Computational lab\Y3 Transition States\cyclohexene_TS_IRC3_PM6.chk" B after Tr= 0.000287 0.000000 -0.000020 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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.731914296352E-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=9.70D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.90D-08 Max=1.26D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.36D-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 -0.000921614 -0.000016078 0.000241212 2 1 -0.000086510 -0.000002085 0.000028134 3 1 -0.000080287 -0.000002679 0.000022917 4 6 -0.000757640 0.000000712 0.000123746 5 1 -0.000057537 0.000000533 0.000008028 6 6 -0.000757556 0.000001576 0.000123747 7 6 -0.000921121 0.000018941 0.000241103 8 1 -0.000086453 0.000002353 0.000028128 9 1 -0.000057546 -0.000000366 0.000008037 10 1 -0.000080224 0.000002935 0.000022894 11 6 0.001626347 0.000007430 -0.000364471 12 1 0.000097473 -0.000005420 0.000000804 13 1 0.000179376 -0.000004778 -0.000060254 14 6 0.001626392 -0.000012420 -0.000364549 15 1 0.000179399 0.000004234 -0.000060265 16 1 0.000097502 0.000005113 0.000000789 ------------------------------------------------------------------- Cartesian Forces: Max 0.001626392 RMS 0.000425181 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 = 0.000000138 at pt 45 Maximum DWI gradient std dev = 0.003977800 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 6.53200 # 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 -0.734311 1.507259 0.656309 2 1 0 -0.752014 2.586402 0.618882 3 1 0 -0.187979 1.118705 1.504412 4 6 0 -1.327914 0.736020 -0.258609 5 1 0 -1.866459 1.187390 -1.097538 6 6 0 -1.330168 -0.732128 -0.258611 7 6 0 -0.738814 -1.505190 0.656224 8 1 0 -0.759835 -2.584274 0.618795 9 1 0 -1.870207 -1.181839 -1.097471 10 1 0 -0.191178 -1.118319 1.504255 11 6 0 1.972458 0.661013 -0.414123 12 1 0 1.571470 1.256583 -1.223294 13 1 0 2.367659 1.258435 0.395400 14 6 0 1.970393 -0.666698 -0.414342 15 1 0 2.363734 -1.265614 0.394984 16 1 0 1.567552 -1.260751 -1.223707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079937 0.000000 3 H 1.081079 1.804559 0.000000 4 C 1.335757 2.127338 2.134043 0.000000 5 H 2.111883 2.478975 3.097120 1.094334 0.000000 6 C 2.491381 3.480934 2.799719 1.468150 2.162396 7 C 3.012453 4.091784 2.812058 2.491382 3.405474 8 H 4.091785 5.170682 3.850115 3.480934 4.289040 9 H 3.405474 4.289041 3.859040 2.162396 2.369233 10 H 2.812057 3.850115 2.237026 2.799720 3.859040 11 C 3.031263 3.492416 2.925363 3.304884 3.934642 12 H 2.985360 3.249710 3.248854 3.099682 3.440924 13 H 3.122853 3.397912 2.789394 3.789182 4.490174 14 C 3.631502 4.365972 3.395269 3.587575 4.315765 15 H 4.165933 4.959440 3.664294 4.249939 5.112668 16 H 4.061394 4.855524 4.023225 3.647223 4.219212 6 7 8 9 10 6 C 0.000000 7 C 1.335757 0.000000 8 H 2.127337 1.079937 0.000000 9 H 1.094334 2.111883 2.478975 0.000000 10 H 2.134043 1.081079 1.804559 3.097120 0.000000 11 C 3.587808 3.631677 4.366260 4.316149 3.395219 12 H 3.647615 4.061699 4.855971 4.219820 4.023258 13 H 4.250177 4.166033 4.959590 5.113033 3.664173 14 C 3.304881 3.031334 3.492651 3.934748 2.925297 15 H 3.789025 3.122731 3.397887 4.490066 2.789221 16 H 3.099619 2.985502 3.250116 3.440981 3.248876 11 12 13 14 15 11 C 0.000000 12 H 1.081782 0.000000 13 H 1.080937 1.803909 0.000000 14 C 1.327712 2.124277 2.125944 0.000000 15 H 2.125944 3.099674 2.524052 1.080937 0.000000 16 H 2.124277 2.517337 3.099674 1.081782 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): 3.9792736 2.5224940 1.8067508 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 136.2645975368 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:\Computational lab\Y3 Transition States\cyclohexene_TS_IRC3_PM6.chk" B after Tr= 0.000315 0.000000 -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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.729706412239E-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 -0.000750995 -0.000012373 0.000172576 2 1 -0.000069442 -0.000001566 0.000020159 3 1 -0.000062605 -0.000002126 0.000014785 4 6 -0.000682148 -0.000000566 0.000114355 5 1 -0.000056373 0.000000517 0.000009987 6 6 -0.000682110 0.000002623 0.000114389 7 6 -0.000750560 0.000014711 0.000172470 8 1 -0.000069397 0.000001782 0.000020155 9 1 -0.000056393 -0.000000353 0.000010005 10 1 -0.000062542 0.000002327 0.000014756 11 6 0.001384703 0.000011123 -0.000285083 12 1 0.000078377 -0.000007658 0.000012759 13 1 0.000158158 -0.000006991 -0.000059448 14 6 0.001384729 -0.000015371 -0.000285153 15 1 0.000158188 0.000006516 -0.000059459 16 1 0.000078411 0.000007406 0.000012745 ------------------------------------------------------------------- Cartesian Forces: Max 0.001384729 RMS 0.000360470 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 = 0.006561789 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 = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 6.79328 # 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 -0.745254 1.507054 0.658609 2 1 0 -0.763933 2.586218 0.622089 3 1 0 -0.198037 1.118343 1.506060 4 6 0 -1.338260 0.736047 -0.256811 5 1 0 -1.877056 1.187482 -1.095544 6 6 0 -1.340515 -0.732124 -0.256812 7 6 0 -0.749750 -1.504950 0.658522 8 1 0 -0.771747 -2.584052 0.622001 9 1 0 -1.880809 -1.181900 -1.095473 10 1 0 -0.201223 -1.117924 1.505897 11 6 0 1.993040 0.660959 -0.418141 12 1 0 1.582882 1.256585 -1.222696 13 1 0 2.397180 1.258341 0.387022 14 6 0 1.990976 -0.666707 -0.418361 15 1 0 2.393257 -1.265610 0.386603 16 1 0 1.578966 -1.260789 -1.223112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079944 0.000000 3 H 1.081071 1.804522 0.000000 4 C 1.335702 2.127310 2.134003 0.000000 5 H 2.111908 2.479066 3.097132 1.094335 0.000000 6 C 2.491234 3.480848 2.799500 1.468172 2.162460 7 C 3.012007 4.091355 2.811472 2.491234 3.405402 8 H 4.091355 5.170276 3.849472 3.480848 4.289073 9 H 3.405402 4.289073 3.858862 2.162460 2.369385 10 H 2.811472 3.849471 2.236269 2.799500 3.858861 11 C 3.061620 3.519887 2.951706 3.336049 3.964057 12 H 3.003708 3.267828 3.261425 3.120411 3.462964 13 H 3.163939 3.436736 2.829664 3.826333 4.524613 14 C 3.656781 4.387890 3.417832 3.616300 4.342610 15 H 4.196654 4.985969 3.694756 4.283087 5.142956 16 H 4.074779 4.867587 4.033161 3.664874 4.237263 6 7 8 9 10 6 C 0.000000 7 C 1.335702 0.000000 8 H 2.127310 1.079944 0.000000 9 H 1.094335 2.111908 2.479066 0.000000 10 H 2.134003 1.081071 1.804522 3.097132 0.000000 11 C 3.616530 3.656947 4.388170 4.342996 3.417767 12 H 3.665262 4.075075 4.868027 4.237872 4.033180 13 H 4.283321 4.196745 4.986111 5.143323 3.694620 14 C 3.336047 3.061684 3.520114 3.964168 2.951627 15 H 3.826179 3.163814 3.436706 4.524511 2.829480 16 H 3.120351 3.003844 3.268229 3.463028 3.261437 11 12 13 14 15 11 C 0.000000 12 H 1.081808 0.000000 13 H 1.080964 1.803961 0.000000 14 C 1.327667 2.124276 2.125901 0.000000 15 H 2.125901 3.099681 2.523955 1.080964 0.000000 16 H 2.124276 2.517377 3.099681 1.081808 1.803961 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): 3.9799774 2.4777976 1.7838155 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 135.9912800734 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:\Computational lab\Y3 Transition States\cyclohexene_TS_IRC3_PM6.chk" B after Tr= 0.000340 -0.000001 -0.000034 Rot= 1.000000 0.000000 -0.000051 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.727829938816E-01 A.U. after 10 cycles NFock= 9 Conv=0.34D-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=9.64D-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 -0.000608469 -0.000008029 0.000115903 2 1 -0.000055696 -0.000001061 0.000013766 3 1 -0.000047634 -0.000001357 0.000007665 4 6 -0.000612987 -0.000001145 0.000105486 5 1 -0.000054708 0.000000372 0.000011670 6 6 -0.000612995 0.000002990 0.000105550 7 6 -0.000608083 0.000009929 0.000115797 8 1 -0.000055663 0.000001236 0.000013767 9 1 -0.000054738 -0.000000212 0.000011697 10 1 -0.000047570 0.000001511 0.000007629 11 6 0.001177634 0.000016616 -0.000218541 12 1 0.000062721 -0.000011182 0.000026705 13 1 0.000138876 -0.000010537 -0.000062587 14 6 0.001177635 -0.000020228 -0.000218603 15 1 0.000138914 0.000010126 -0.000062596 16 1 0.000062762 0.000010974 0.000026694 ------------------------------------------------------------------- Cartesian Forces: Max 0.001177635 RMS 0.000305653 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 = 0.000000101 at pt 45 Maximum DWI gradient std dev = 0.011452802 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 = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 7.05455 # 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 -0.755638 1.506886 0.660321 2 1 0 -0.775159 2.586069 0.624569 3 1 0 -0.206780 1.118059 1.506654 4 6 0 -1.349157 0.736072 -0.254859 5 1 0 -1.889094 1.187560 -1.092835 6 6 0 -1.351413 -0.732116 -0.254859 7 6 0 -0.760127 -1.504750 0.660233 8 1 0 -0.782966 -2.583868 0.624482 9 1 0 -1.892856 -1.181943 -1.092756 10 1 0 -0.209950 -1.117611 1.506483 11 6 0 2.013567 0.660908 -0.421708 12 1 0 1.592232 1.256576 -1.220491 13 1 0 2.428768 1.258251 0.377886 14 6 0 2.011504 -0.666719 -0.421929 15 1 0 2.424846 -1.265617 0.377466 16 1 0 1.588318 -1.260809 -1.220909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079951 0.000000 3 H 1.081069 1.804489 0.000000 4 C 1.335655 2.127289 2.133980 0.000000 5 H 2.111930 2.479144 3.097152 1.094338 0.000000 6 C 2.491110 3.480777 2.799332 1.468189 2.162512 7 C 3.011639 4.091002 2.811005 2.491111 3.405341 8 H 4.091002 5.169943 3.848959 3.480777 4.289098 9 H 3.405340 4.289098 3.858729 2.162512 2.369506 10 H 2.811005 3.848958 2.235672 2.799332 3.858729 11 C 3.091110 3.546538 2.976156 3.367700 3.994814 12 H 3.018709 3.282733 3.270007 3.139290 3.484350 13 H 3.206561 3.476938 2.870519 3.865974 4.562012 14 C 3.681426 4.409226 3.438843 3.645515 4.370713 15 H 4.228742 5.013639 3.725913 4.318529 5.175900 16 H 4.085743 4.877528 4.039924 3.680971 4.254799 6 7 8 9 10 6 C 0.000000 7 C 1.335655 0.000000 8 H 2.127289 1.079951 0.000000 9 H 1.094338 2.111930 2.479144 0.000000 10 H 2.133980 1.081070 1.804490 3.097152 0.000000 11 C 3.645743 3.681583 4.409499 4.371103 3.438761 12 H 3.681356 4.086030 4.877961 4.255411 4.039927 13 H 4.318761 4.228824 5.013774 5.176270 3.725760 14 C 3.367699 3.091166 3.546759 3.994933 2.976060 15 H 3.865824 3.206431 3.476905 4.561919 2.870320 16 H 3.139233 3.018840 3.283130 3.484424 3.270006 11 12 13 14 15 11 C 0.000000 12 H 1.081849 0.000000 13 H 1.081000 1.804052 0.000000 14 C 1.327629 2.124277 2.125870 0.000000 15 H 2.125871 3.099704 2.523871 1.081000 0.000000 16 H 2.124278 2.517388 3.099704 1.081849 1.804052 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): 3.9815850 2.4345066 1.7611572 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 135.7249575255 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:\Computational lab\Y3 Transition States\cyclohexene_TS_IRC3_PM6.chk" B after Tr= 0.000363 -0.000001 -0.000040 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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.726230681204E-01 A.U. after 10 cycles NFock= 9 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=1.34D-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=1.99D-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 -0.000489963 -0.000005024 0.000069083 2 1 -0.000044545 -0.000000709 0.000008736 3 1 -0.000035262 -0.000000623 0.000001241 4 6 -0.000550632 -0.000000895 0.000097268 5 1 -0.000052576 0.000000131 0.000013346 6 6 -0.000550692 0.000002545 0.000097367 7 6 -0.000489611 0.000006564 0.000068970 8 1 -0.000044522 0.000000849 0.000008740 9 1 -0.000052616 0.000000024 0.000013388 10 1 -0.000035196 0.000000737 0.000001193 11 6 0.001001230 0.000025078 -0.000162845 12 1 0.000051211 -0.000016761 0.000044256 13 1 0.000120326 -0.000016199 -0.000071040 14 6 0.001001199 -0.000028148 -0.000162902 15 1 0.000120381 0.000015850 -0.000071048 16 1 0.000051268 0.000016582 0.000044247 ------------------------------------------------------------------- Cartesian Forces: Max 0.001001230 RMS 0.000259644 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 39 Maximum DWI gradient std dev = 0.020482231 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 = 0.26124 NET REACTION COORDINATE UP TO THIS POINT = 7.31579 # 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 -0.765369 1.506757 0.661383 2 1 0 -0.785637 2.585956 0.626290 3 1 0 -0.213987 1.117851 1.506043 4 6 0 -1.360584 0.736095 -0.252767 5 1 0 -1.902647 1.187623 -1.089354 6 6 0 -1.362842 -0.732105 -0.252764 7 6 0 -0.769850 -1.504591 0.661292 8 1 0 -0.793440 -2.583722 0.626204 9 1 0 -1.906422 -1.181967 -1.089264 10 1 0 -0.217137 -1.117379 1.505861 11 6 0 2.033926 0.660860 -0.424750 12 1 0 1.598879 1.256554 -1.216213 13 1 0 2.462812 1.258166 0.367685 14 6 0 2.031864 -0.666734 -0.424972 15 1 0 2.458892 -1.265634 0.367263 16 1 0 1.594967 -1.260809 -1.216633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079960 0.000000 3 H 1.081074 1.804462 0.000000 4 C 1.335616 2.127273 2.133972 0.000000 5 H 2.111949 2.479210 3.097181 1.094344 0.000000 6 C 2.491012 3.480722 2.799215 1.468202 2.162552 7 C 3.011351 4.090727 2.810656 2.491012 3.405291 8 H 4.090727 5.169684 3.848575 3.480723 4.289117 9 H 3.405291 4.289117 3.858642 2.162551 2.369593 10 H 2.810656 3.848574 2.235232 2.799215 3.858642 11 C 3.119499 3.572200 2.998319 3.399696 4.026883 12 H 3.029461 3.293636 3.273591 3.155554 3.504501 13 H 3.251031 3.518852 2.912181 3.908436 4.602735 14 C 3.705231 4.429837 3.457948 3.675090 4.400048 15 H 4.262454 5.042699 3.757939 4.356576 5.211835 16 H 4.093599 4.884797 4.042685 3.694854 4.271337 6 7 8 9 10 6 C 0.000000 7 C 1.335616 0.000000 8 H 2.127273 1.079960 0.000000 9 H 1.094344 2.111949 2.479210 0.000000 10 H 2.133971 1.081074 1.804462 3.097181 0.000000 11 C 3.675318 3.705378 4.430104 4.400447 3.457843 12 H 3.695238 4.093876 4.885224 4.271959 4.042667 13 H 4.356806 4.262527 5.042828 5.212212 3.757763 14 C 3.399699 3.119548 3.572416 4.027015 2.998200 15 H 3.908290 3.250897 3.518816 4.602656 2.911961 16 H 3.155503 3.029586 3.294030 3.504592 3.273571 11 12 13 14 15 11 C 0.000000 12 H 1.081911 0.000000 13 H 1.081050 1.804194 0.000000 14 C 1.327596 2.124283 2.125855 0.000000 15 H 2.125855 3.099751 2.523803 1.081050 0.000000 16 H 2.124283 2.517367 3.099751 1.081911 1.804194 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): 3.9842290 2.3928187 1.7388895 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 135.4675756179 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:\Computational lab\Y3 Transition States\cyclohexene_TS_IRC3_PM6.chk" B after Tr= 0.000384 -0.000001 -0.000044 Rot= 1.000000 0.000000 -0.000113 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.724859926675E-01 A.U. after 10 cycles NFock= 9 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 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=9.55D-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 -0.000392184 -0.000004080 0.000030048 2 1 -0.000035487 -0.000000545 0.000004811 3 1 -0.000025364 0.000000039 -0.000004824 4 6 -0.000495152 0.000000329 0.000090133 5 1 -0.000049996 -0.000000226 0.000015309 6 6 -0.000495262 0.000001140 0.000090272 7 6 -0.000391855 0.000005328 0.000029923 8 1 -0.000035471 0.000000660 0.000004818 9 1 -0.000050041 0.000000377 0.000015368 10 1 -0.000025301 0.000000040 -0.000004890 11 6 0.000852107 0.000038208 -0.000116270 12 1 0.000045133 -0.000025521 0.000067632 13 1 0.000100774 -0.000025112 -0.000086815 14 6 0.000852026 -0.000040821 -0.000116322 15 1 0.000100855 0.000024832 -0.000086820 16 1 0.000045215 0.000025352 0.000067626 ------------------------------------------------------------------- Cartesian Forces: Max 0.000852107 RMS 0.000221674 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 = 0.036659781 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 = 0.26121 NET REACTION COORDINATE UP TO THIS POINT = 7.57699 # 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 -0.774330 1.506660 0.661730 2 1 0 -0.795283 2.585874 0.627222 3 1 0 -0.219444 1.117702 1.504084 4 6 0 -1.372487 0.736118 -0.250551 5 1 0 -1.917739 1.187675 -1.085060 6 6 0 -1.374749 -0.732092 -0.250545 7 6 0 -0.778804 -1.504465 0.661635 8 1 0 -0.803083 -2.583610 0.627138 9 1 0 -1.921533 -1.181974 -1.084955 10 1 0 -0.222570 -1.117211 1.503887 11 6 0 2.053956 0.660815 -0.427187 12 1 0 1.602115 1.256519 -1.209303 13 1 0 2.499672 1.258085 0.356029 14 6 0 2.051895 -0.666750 -0.427410 15 1 0 2.495754 -1.265665 0.355605 16 1 0 1.598205 -1.260785 -1.209725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079969 0.000000 3 H 1.081086 1.804440 0.000000 4 C 1.335584 2.127263 2.133978 0.000000 5 H 2.111968 2.479270 3.097220 1.094353 0.000000 6 C 2.490935 3.480682 2.799141 1.468211 2.162581 7 C 3.011129 4.090517 2.810403 2.490935 3.405251 8 H 4.090517 5.169489 3.848296 3.480682 4.289134 9 H 3.405251 4.289134 3.858594 2.162581 2.369652 10 H 2.810403 3.848295 2.234916 2.799141 3.858593 11 C 3.146490 3.596636 3.017765 3.431820 4.060140 12 H 3.034934 3.299625 3.271058 3.168325 3.522719 13 H 3.297625 3.562765 2.954883 3.953986 4.647065 14 C 3.727934 4.449521 3.474756 3.704823 4.430507 15 H 4.298017 5.073367 3.791009 4.397482 5.251029 16 H 4.097563 4.888757 4.040522 3.705759 4.286299 6 7 8 9 10 6 C 0.000000 7 C 1.335584 0.000000 8 H 2.127263 1.079969 0.000000 9 H 1.094353 2.111968 2.479270 0.000000 10 H 2.133978 1.081087 1.804441 3.097220 0.000000 11 C 3.705052 3.728070 4.449783 4.430920 3.474622 12 H 3.706144 4.097831 4.889180 4.286935 4.040478 13 H 4.397712 4.298079 5.073491 5.251417 3.790806 14 C 3.431827 3.146529 3.596849 4.060290 3.017617 15 H 3.953847 3.297485 3.562728 4.647003 2.954636 16 H 3.168280 3.035052 3.300018 3.522831 3.271013 11 12 13 14 15 11 C 0.000000 12 H 1.082002 0.000000 13 H 1.081120 1.804404 0.000000 14 C 1.327567 2.124293 2.125858 0.000000 15 H 2.125859 3.099829 2.523754 1.081120 0.000000 16 H 2.124294 2.517307 3.099828 1.082002 1.804404 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): 3.9880767 2.3530024 1.7171706 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 135.2217641469 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:\Computational lab\Y3 Transition States\cyclohexene_TS_IRC3_PM6.chk" B after Tr= 0.000401 -0.000001 -0.000046 Rot= 1.000000 0.000000 -0.000151 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.723673355450E-01 A.U. after 10 cycles NFock= 9 Conv=0.52D-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=1.24D-07 Max=9.50D-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=1.59D-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 -0.000312487 -0.000005288 -0.000003039 2 1 -0.000028154 -0.000000565 0.000001745 3 1 -0.000017825 0.000000693 -0.000010839 4 6 -0.000446378 0.000002703 0.000084598 5 1 -0.000046964 -0.000000742 0.000017810 6 6 -0.000446543 -0.000001400 0.000084783 7 6 -0.000312166 0.000006305 -0.000003186 8 1 -0.000028145 0.000000658 0.000001757 9 1 -0.000047012 0.000000891 0.000017897 10 1 -0.000017765 -0.000000643 -0.000010931 11 6 0.000727361 0.000058170 -0.000077372 12 1 0.000046483 -0.000038904 0.000099479 13 1 0.000077827 -0.000038730 -0.000112378 14 6 0.000727214 -0.000060400 -0.000077422 15 1 0.000077948 0.000038533 -0.000112378 16 1 0.000046605 0.000038718 0.000099478 ------------------------------------------------------------------- Cartesian Forces: Max 0.000727361 RMS 0.000191492 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 = 0.064399998 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 = 0.26117 NET REACTION COORDINATE UP TO THIS POINT = 7.83816 # 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 -0.782402 1.506587 0.661310 2 1 0 -0.803998 2.585814 0.627342 3 1 0 -0.222983 1.117596 1.500672 4 6 0 -1.384767 0.736140 -0.248241 5 1 0 -1.934302 1.187718 -1.079939 6 6 0 -1.387035 -0.732077 -0.248229 7 6 0 -0.786866 -1.504367 0.661212 8 1 0 -0.811798 -2.583523 0.627262 9 1 0 -1.938124 -1.181969 -1.079813 10 1 0 -0.226076 -1.117092 1.500452 11 6 0 2.073446 0.660773 -0.428944 12 1 0 1.601279 1.256467 -1.199146 13 1 0 2.539566 1.258011 0.342461 14 6 0 2.071385 -0.666768 -0.429168 15 1 0 2.535650 -1.265711 0.342035 16 1 0 1.597371 -1.260734 -1.199570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079978 0.000000 3 H 1.081107 1.804425 0.000000 4 C 1.335559 2.127260 2.133998 0.000000 5 H 2.111989 2.479328 3.097270 1.094364 0.000000 6 C 2.490875 3.480655 2.799100 1.468218 2.162604 7 C 3.010957 4.090357 2.810222 2.490875 3.405222 8 H 4.090357 5.169344 3.848094 3.480655 4.289150 9 H 3.405222 4.289150 3.858576 2.162604 2.369690 10 H 2.810222 3.848094 2.234690 2.799100 3.858575 11 C 3.171738 3.619559 3.034088 3.463751 4.094326 12 H 3.034105 3.299785 3.261324 3.176702 3.538258 13 H 3.346480 3.608828 2.998807 4.002708 4.695067 14 C 3.749229 4.468035 3.488892 3.734418 4.461855 15 H 4.335555 5.105771 3.825264 4.441340 5.293561 16 H 4.096860 4.888774 4.032549 3.712907 4.299063 6 7 8 9 10 6 C 0.000000 7 C 1.335559 0.000000 8 H 2.127260 1.079978 0.000000 9 H 1.094364 2.111990 2.479328 0.000000 10 H 2.133998 1.081107 1.804426 3.097270 0.000000 11 C 3.734650 3.749354 4.468295 4.462289 3.488722 12 H 3.713296 4.097117 4.889195 4.299719 4.032473 13 H 4.441572 4.335607 5.105892 5.293966 3.825027 14 C 3.463766 3.171766 3.619771 4.094501 3.033902 15 H 4.002578 3.346333 3.608793 4.695031 2.998525 16 H 3.176666 3.034214 3.300179 3.538400 3.261245 11 12 13 14 15 11 C 0.000000 12 H 1.082129 0.000000 13 H 1.081216 1.804699 0.000000 14 C 1.327543 2.124311 2.125884 0.000000 15 H 2.125884 3.099946 2.523725 1.081216 0.000000 16 H 2.124312 2.517203 3.099946 1.082129 1.804699 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): 3.9932938 2.3153901 1.6962001 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 134.9907190912 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:\Computational lab\Y3 Transition States\cyclohexene_TS_IRC3_PM6.chk" B after Tr= 0.000415 -0.000001 -0.000046 Rot= 1.000000 0.000000 -0.000193 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.722630290749E-01 A.U. after 10 cycles NFock= 9 Conv=0.83D-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=9.45D-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 -0.000248681 -0.000008438 -0.000031568 2 1 -0.000022274 -0.000000735 -0.000000666 3 1 -0.000012485 0.000001398 -0.000016970 4 6 -0.000404049 0.000006243 0.000080996 5 1 -0.000043508 -0.000001440 0.000020983 6 6 -0.000404276 -0.000005099 0.000081242 7 6 -0.000248354 0.000009284 -0.000031746 8 1 -0.000022270 0.000000813 -0.000000648 9 1 -0.000043554 0.000001589 0.000021111 10 1 -0.000012433 -0.000001374 -0.000017103 11 6 0.000624485 0.000087042 -0.000045004 12 1 0.000057786 -0.000058306 0.000141995 13 1 0.000048611 -0.000058448 -0.000149785 14 6 0.000624246 -0.000088957 -0.000045057 15 1 0.000048791 0.000058358 -0.000149779 16 1 0.000057966 0.000058070 0.000141999 ------------------------------------------------------------------- Cartesian Forces: Max 0.000624485 RMS 0.000169657 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 = 0.000000140 at pt 63 Maximum DWI gradient std dev = 0.106081515 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 = 0.26113 NET REACTION COORDINATE UP TO THIS POINT = 8.09929 # 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 -0.789486 1.506532 0.660105 2 1 0 -0.811699 2.585773 0.626651 3 1 0 -0.224535 1.117519 1.495780 4 6 0 -1.397271 0.736161 -0.245870 5 1 0 -1.952141 1.187755 -1.074027 6 6 0 -1.399548 -0.732061 -0.245851 7 6 0 -0.793940 -1.504289 0.660001 8 1 0 -0.819501 -2.583457 0.626578 9 1 0 -1.956002 -1.181954 -1.073871 10 1 0 -0.227586 -1.117008 1.495531 11 6 0 2.092156 0.660734 -0.429973 12 1 0 1.595945 1.256396 -1.185173 13 1 0 2.582425 1.257943 0.326514 14 6 0 2.090097 -0.666787 -0.430199 15 1 0 2.578511 -1.265770 0.326085 16 1 0 1.592040 -1.260650 -1.185599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079988 0.000000 3 H 1.081135 1.804416 0.000000 4 C 1.335539 2.127264 2.134031 0.000000 5 H 2.112013 2.479389 3.097332 1.094377 0.000000 6 C 2.490829 3.480639 2.799085 1.468224 2.162621 7 C 3.010825 4.090237 2.810094 2.490829 3.405201 8 H 4.090237 5.169236 3.847951 3.480639 4.289169 9 H 3.405201 4.289169 3.858583 2.162622 2.369713 10 H 2.810094 3.847951 2.234529 2.799085 3.858582 11 C 3.194919 3.640688 3.047005 3.495095 4.129031 12 H 3.026203 3.293433 3.243600 3.179981 3.550490 13 H 3.397479 3.656952 3.043999 4.054363 4.746444 14 C 3.768830 4.485142 3.500095 3.763506 4.493721 15 H 4.375001 5.139869 3.860741 4.487951 5.339186 16 H 4.090916 4.884382 4.018137 3.715687 4.309101 6 7 8 9 10 6 C 0.000000 7 C 1.335539 0.000000 8 H 2.127264 1.079988 0.000000 9 H 1.094378 2.112014 2.479389 0.000000 10 H 2.134031 1.081135 1.804417 3.097332 0.000000 11 C 3.763745 3.768942 4.485402 4.494184 3.499877 12 H 3.716082 4.091162 4.884803 4.309788 4.018021 13 H 4.488187 4.375041 5.139990 5.339616 3.860461 14 C 3.495120 3.194936 3.640902 4.129241 3.046767 15 H 4.054245 3.397324 3.656922 4.746442 3.043668 16 H 3.179957 3.026301 3.293832 3.550673 3.243475 11 12 13 14 15 11 C 0.000000 12 H 1.082296 0.000000 13 H 1.081339 1.805088 0.000000 14 C 1.327522 2.124336 2.125931 0.000000 15 H 2.125932 3.100107 2.523717 1.081339 0.000000 16 H 2.124336 2.517050 3.100107 1.082296 1.805087 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): 3.9999989 2.2803200 1.6761923 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 134.7777364759 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:\Computational lab\Y3 Transition States\cyclohexene_TS_IRC3_PM6.chk" B after Tr= 0.000422 -0.000001 -0.000045 Rot= 1.000000 0.000000 -0.000236 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.721693665412E-01 A.U. after 11 cycles NFock= 10 Conv=0.29D-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=1.98D-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=9.40D-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 -0.000198829 -0.000013045 -0.000056280 2 1 -0.000017632 -0.000001011 -0.000002569 3 1 -0.000009084 0.000002160 -0.000023115 4 6 -0.000367857 0.000010730 0.000079287 5 1 -0.000039743 -0.000002286 0.000024709 6 6 -0.000368165 -0.000009740 0.000079619 7 6 -0.000198476 0.000013774 -0.000056511 8 1 -0.000017637 0.000001079 -0.000002540 9 1 -0.000039786 0.000002441 0.000024899 10 1 -0.000009041 -0.000002161 -0.000023312 11 6 0.000541188 0.000125509 -0.000018317 12 1 0.000081183 -0.000084185 0.000195082 13 1 0.000010674 -0.000084712 -0.000198841 14 6 0.000540832 -0.000127169 -0.000018378 15 1 0.000010934 0.000084760 -0.000198828 16 1 0.000081442 0.000083855 0.000195094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000541188 RMS 0.000157503 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 = 0.000000239 at pt 17 Maximum DWI gradient std dev = 0.169554734 at pt 187 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 = 0.26111 NET REACTION COORDINATE UP TO THIS POINT = 8.36040 # 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 -0.795551 1.506491 0.658153 2 1 0 -0.818361 2.585746 0.625198 3 1 0 -0.224198 1.117465 1.489503 4 6 0 -1.409813 0.736182 -0.243475 5 1 0 -1.970934 1.187788 -1.067422 6 6 0 -1.412103 -0.732045 -0.243445 7 6 0 -0.799991 -1.504229 0.658042 8 1 0 -0.826170 -2.583409 0.625134 9 1 0 -1.974853 -1.181932 -1.067222 10 1 0 -0.227191 -1.116952 1.489214 11 6 0 2.109884 0.660698 -0.430278 12 1 0 1.586150 1.256305 -1.166998 13 1 0 2.627790 1.257882 0.307794 14 6 0 2.107826 -0.666805 -0.430504 15 1 0 2.623878 -1.265844 0.307364 16 1 0 1.582247 -1.260535 -1.167426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079999 0.000000 3 H 1.081170 1.804412 0.000000 4 C 1.335525 2.127274 2.134074 0.000000 5 H 2.112039 2.479451 3.097402 1.094393 0.000000 6 C 2.490795 3.480633 2.799091 1.468229 2.162636 7 C 3.010724 4.090148 2.810008 2.490795 3.405187 8 H 4.090148 5.169161 3.847853 3.480633 4.289191 9 H 3.405186 4.289191 3.858609 2.162636 2.369724 10 H 2.810008 3.847853 2.234419 2.799091 3.858608 11 C 3.215836 3.659845 3.056491 3.525459 4.163755 12 H 3.011025 3.280404 3.217706 3.177926 3.559137 13 H 3.450192 3.706741 3.090306 4.108322 4.800458 14 C 3.786554 4.500685 3.508330 3.791720 4.525646 15 H 4.416038 5.175401 3.897326 4.536760 5.387267 16 H 4.079595 4.875479 3.997173 3.713891 4.316177 6 7 8 9 10 6 C 0.000000 7 C 1.335525 0.000000 8 H 2.127274 1.079999 0.000000 9 H 1.094393 2.112040 2.479451 0.000000 10 H 2.134074 1.081170 1.804413 3.097403 0.000000 11 C 3.791969 3.786651 4.500949 4.526153 3.508049 12 H 3.714298 4.079827 4.875903 4.316909 3.997001 13 H 4.537004 4.416064 5.175526 5.387735 3.896987 14 C 3.525499 3.215838 3.660066 4.164016 3.056183 15 H 4.108220 3.450027 3.706722 4.800505 3.089908 16 H 3.177919 3.011109 3.280814 3.559379 3.217517 11 12 13 14 15 11 C 0.000000 12 H 1.082498 0.000000 13 H 1.081483 1.805554 0.000000 14 C 1.327504 2.124364 2.125998 0.000000 15 H 2.125998 3.100300 2.523729 1.081483 0.000000 16 H 2.124364 2.516843 3.100300 1.082498 1.805554 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): 4.0082152 2.2480217 1.6573202 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 134.5853004173 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:\Computational lab\Y3 Transition States\cyclohexene_TS_IRC3_PM6.chk" B after Tr= 0.000422 -0.000001 -0.000041 Rot= 1.000000 0.000000 -0.000276 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.720830995018E-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=4.89D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.81D-07 Max=5.99D-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 -0.000161070 -0.000018270 -0.000077166 2 1 -0.000014046 -0.000001325 -0.000004067 3 1 -0.000007219 0.000002910 -0.000028823 4 6 -0.000337449 0.000015560 0.000078956 5 1 -0.000035909 -0.000003175 0.000028546 6 6 -0.000337850 -0.000014735 0.000079408 7 6 -0.000160682 0.000018943 -0.000077467 8 1 -0.000014054 0.000001389 -0.000004025 9 1 -0.000035933 0.000003346 0.000028829 10 1 -0.000007203 -0.000002940 -0.000029113 11 6 0.000475232 0.000171247 0.000003230 12 1 0.000116797 -0.000114970 0.000254395 13 1 -0.000036427 -0.000115939 -0.000255147 14 6 0.000474737 -0.000172704 0.000003158 15 1 -0.000036072 0.000116157 -0.000255126 16 1 0.000117150 0.000114504 0.000254412 ------------------------------------------------------------------- Cartesian Forces: Max 0.000475232 RMS 0.000155803 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 = 0.000000391 at pt 19 Maximum DWI gradient std dev = 0.248275287 at pt 182 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 = 0.26112 NET REACTION COORDINATE UP TO THIS POINT = 8.62153 # 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 -0.800665 1.506462 0.655555 2 1 0 -0.824052 2.585731 0.623086 3 1 0 -0.222258 1.117430 1.482062 4 6 0 -1.422219 0.736203 -0.241087 5 1 0 -1.990289 1.187818 -1.060276 6 6 0 -1.424527 -0.732029 -0.241042 7 6 0 -0.805090 -1.504184 0.655435 8 1 0 -0.831874 -2.583375 0.623035 9 1 0 -1.994284 -1.181905 -1.060017 10 1 0 -0.225177 -1.116921 1.481718 11 6 0 2.126539 0.660664 -0.429930 12 1 0 1.572511 1.256194 -1.144546 13 1 0 2.674855 1.257829 0.286080 14 6 0 2.124482 -0.666822 -0.430158 15 1 0 2.670945 -1.265929 0.285648 16 1 0 1.568611 -1.260388 -1.144976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080010 0.000000 3 H 1.081209 1.804412 0.000000 4 C 1.335514 2.127287 2.134124 0.000000 5 H 2.112064 2.479511 3.097478 1.094408 0.000000 6 C 2.490770 3.480635 2.799114 1.468234 2.162647 7 C 3.010649 4.090086 2.809958 2.490770 3.405178 8 H 4.090086 5.169112 3.847795 3.480635 4.289215 9 H 3.405177 4.289214 3.858650 2.162647 2.369727 10 H 2.809959 3.847795 2.234353 2.799114 3.858650 11 C 3.234529 3.677053 3.062874 3.554582 4.198035 12 H 2.989141 3.261243 3.184262 3.170967 3.564452 13 H 3.503936 3.757559 3.137411 4.163654 4.856042 14 C 3.802423 4.514674 3.513877 3.818811 4.557201 15 H 4.458145 5.211924 3.934772 4.586935 5.436863 16 H 4.063353 4.862459 3.970209 3.707891 4.320492 6 7 8 9 10 6 C 0.000000 7 C 1.335514 0.000000 8 H 2.127287 1.080010 0.000000 9 H 1.094409 2.112065 2.479512 0.000000 10 H 2.134125 1.081210 1.804413 3.097479 0.000000 11 C 3.819076 3.802503 4.514946 4.557768 3.513513 12 H 3.708313 4.063570 4.862890 4.321284 3.969964 13 H 4.587191 4.458156 5.212057 5.437383 3.934358 14 C 3.554642 3.234513 3.677286 4.198364 3.062475 15 H 4.163573 3.503759 3.757557 4.856154 3.136927 16 H 3.170983 2.989209 3.261669 3.564771 3.183988 11 12 13 14 15 11 C 0.000000 12 H 1.082718 0.000000 13 H 1.081631 1.806061 0.000000 14 C 1.327488 2.124386 2.126073 0.000000 15 H 2.126074 3.100502 2.523761 1.081632 0.000000 16 H 2.124386 2.516585 3.100502 1.082718 1.806061 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): 4.0178410 2.2184866 1.6396441 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 134.4140134608 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:\Computational lab\Y3 Transition States\cyclohexene_TS_IRC3_PM6.chk" B after Tr= 0.000416 -0.000001 -0.000038 Rot= 1.000000 0.000000 -0.000310 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.720016213706E-01 A.U. after 11 cycles NFock= 10 Conv=0.50D-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 -0.000133607 -0.000023071 -0.000093610 2 1 -0.000011381 -0.000001601 -0.000005202 3 1 -0.000006387 0.000003537 -0.000033438 4 6 -0.000312304 0.000019932 0.000079150 5 1 -0.000032321 -0.000003957 0.000031859 6 6 -0.000312805 -0.000019268 0.000079747 7 6 -0.000133174 0.000023731 -0.000094000 8 1 -0.000011391 0.000001665 -0.000005146 9 1 -0.000032321 0.000004152 0.000032252 10 1 -0.000006404 -0.000003595 -0.000033838 11 6 0.000424347 0.000218654 0.000019909 12 1 0.000161542 -0.000146865 0.000311434 13 1 -0.000089976 -0.000148342 -0.000310212 14 6 0.000423715 -0.000219956 0.000019822 15 1 -0.000089524 0.000148751 -0.000310184 16 1 0.000161991 0.000146234 0.000311457 ------------------------------------------------------------------- Cartesian Forces: Max 0.000424347 RMS 0.000162563 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 = 0.000000561 at pt 19 Maximum DWI gradient std dev = 0.333116993 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 = 0.26116 NET REACTION COORDINATE UP TO THIS POINT = 8.88269 # 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 -0.805005 1.506444 0.652463 2 1 0 -0.828944 2.585727 0.620460 3 1 0 -0.219154 1.117416 1.473767 4 6 0 -1.434381 0.736224 -0.238726 5 1 0 -2.009836 1.187845 -1.052761 6 6 0 -1.436713 -0.732013 -0.238662 7 6 0 -0.809411 -1.504151 0.652330 8 1 0 -0.836783 -2.583356 0.620426 9 1 0 -2.013929 -1.181875 -1.052425 10 1 0 -0.221978 -1.116913 1.473352 11 6 0 2.142195 0.660633 -0.429063 12 1 0 1.556161 1.256063 -1.118101 13 1 0 2.722637 1.257783 0.261380 14 6 0 2.140140 -0.666839 -0.429291 15 1 0 2.718730 -1.266021 0.260945 16 1 0 1.552265 -1.260214 -1.118535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080023 0.000000 3 H 1.081251 1.804415 0.000000 4 C 1.335504 2.127303 2.134178 0.000000 5 H 2.112087 2.479566 3.097554 1.094423 0.000000 6 C 2.490753 3.480643 2.799152 1.468240 2.162657 7 C 3.010598 4.090049 2.809942 2.490753 3.405172 8 H 4.090049 5.169089 3.847774 3.480643 4.289238 9 H 3.405172 4.289238 3.858704 2.162657 2.369724 10 H 2.809943 3.847776 2.234331 2.799152 3.858703 11 C 3.251320 3.692581 3.066820 3.582435 4.231586 12 H 2.961874 3.237179 3.144638 3.160202 3.567248 13 H 3.557954 3.808687 3.184921 4.219351 4.912042 14 C 3.816704 4.527320 3.517309 3.844750 4.588122 15 H 4.500729 5.248924 3.972767 4.637562 5.486950 16 H 4.043210 4.846187 3.938411 3.698632 4.322717 6 7 8 9 10 6 C 0.000000 7 C 1.335504 0.000000 8 H 2.127303 1.080023 0.000000 9 H 1.094424 2.112088 2.479567 0.000000 10 H 2.134179 1.081253 1.804417 3.097556 0.000000 11 C 3.845036 3.816763 4.527604 4.588767 3.516840 12 H 3.699076 4.043407 4.846627 4.323586 3.938074 13 H 4.637836 4.500720 5.249069 5.487537 3.972255 14 C 3.582522 3.251284 3.692833 4.232003 3.066304 15 H 4.219298 3.557762 3.808709 4.912238 3.184325 16 H 3.160247 2.961922 3.237628 3.567667 3.144256 11 12 13 14 15 11 C 0.000000 12 H 1.082935 0.000000 13 H 1.081763 1.806554 0.000000 14 C 1.327473 2.124392 2.126146 0.000000 15 H 2.126146 3.100684 2.523807 1.081763 0.000000 16 H 2.124392 2.516280 3.100684 1.082935 1.806554 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): 4.0286578 2.1914017 1.6230689 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 134.2619595340 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:\Computational lab\Y3 Transition States\cyclohexene_TS_IRC3_PM6.chk" B after Tr= 0.000406 -0.000001 -0.000035 Rot= 1.000000 0.000000 -0.000334 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.719231650245E-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=5.95D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.28D-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 -0.000114880 -0.000026598 -0.000104793 2 1 -0.000009513 -0.000001783 -0.000005992 3 1 -0.000006182 0.000003944 -0.000036382 4 6 -0.000291595 0.000023158 0.000079051 5 1 -0.000029192 -0.000004507 0.000034080 6 6 -0.000292207 -0.000022660 0.000079824 7 6 -0.000114396 0.000027286 -0.000105292 8 1 -0.000009529 0.000001849 -0.000005917 9 1 -0.000029166 0.000004732 0.000034606 10 1 -0.000006234 -0.000004034 -0.000036913 11 6 0.000386281 0.000260681 0.000031757 12 1 0.000209582 -0.000175072 0.000356537 13 1 -0.000144578 -0.000177161 -0.000354401 14 6 0.000385538 -0.000261865 0.000031651 15 1 -0.000144042 0.000177764 -0.000354372 16 1 0.000210113 0.000174266 0.000356557 ------------------------------------------------------------------- Cartesian Forces: Max 0.000386281 RMS 0.000173000 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 = 0.000000716 at pt 19 Maximum DWI gradient std dev = 0.420156730 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 -0.804955 1.506442 0.652515 2 1 0 -0.828866 2.585726 0.620501 3 1 0 -0.219436 1.117414 1.474007 4 6 0 -1.434015 0.736224 -0.238851 5 1 0 -2.009165 1.187846 -1.053052 6 6 0 -1.436347 -0.732015 -0.238787 7 6 0 -0.809361 -1.504149 0.652383 8 1 0 -0.836704 -2.583355 0.620467 9 1 0 -2.013254 -1.181878 -1.052718 10 1 0 -0.222262 -1.116911 1.473593 11 6 0 2.141805 0.660634 -0.428999 12 1 0 1.554811 1.256044 -1.116039 13 1 0 2.723209 1.257773 0.259432 14 6 0 2.139750 -0.666839 -0.429228 15 1 0 2.719302 -1.266013 0.258997 16 1 0 1.550914 -1.260191 -1.116472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080024 0.000000 3 H 1.081214 1.804388 0.000000 4 C 1.335472 2.127286 2.134102 0.000000 5 H 2.112009 2.479506 3.097437 1.094387 0.000000 6 C 2.490735 3.480634 2.799093 1.468241 2.162641 7 C 3.010594 4.090046 2.809924 2.490735 3.405125 8 H 4.090045 5.169086 3.847758 3.480634 4.289206 9 H 3.405124 4.289205 3.858610 2.162641 2.369728 10 H 2.809925 3.847759 2.234327 2.799093 3.858609 11 C 3.250916 3.692197 3.066845 3.581670 4.230596 12 H 2.959557 3.235049 3.142532 3.157966 3.565184 13 H 3.558692 3.809340 3.186543 4.219338 4.911504 14 C 3.816360 4.527007 3.517331 3.844038 4.587211 15 H 4.501305 5.249388 3.974060 4.637548 5.486465 16 H 4.041496 4.844741 3.936716 3.696715 4.321004 6 7 8 9 10 6 C 0.000000 7 C 1.335472 0.000000 8 H 2.127286 1.080024 0.000000 9 H 1.094387 2.112009 2.479506 0.000000 10 H 2.134102 1.081215 1.804390 3.097438 0.000000 11 C 3.844323 3.816419 4.527291 4.587853 3.516865 12 H 3.697157 4.041694 4.845181 4.321870 3.936381 13 H 4.637821 4.501298 5.249533 5.487050 3.973552 14 C 3.581757 3.250881 3.692448 4.231010 3.066332 15 H 4.219285 3.558501 3.809362 4.911697 3.185950 16 H 3.158011 2.959605 3.235497 3.565599 3.142153 11 12 13 14 15 11 C 0.000000 12 H 1.082173 0.000000 13 H 1.080992 1.804738 0.000000 14 C 1.327475 2.123992 2.125749 0.000000 15 H 2.125749 3.099602 2.523789 1.080992 0.000000 16 H 2.123992 2.516238 3.099602 1.082174 1.804738 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): 4.0288638 2.1921784 1.6234644 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 134.2732663448 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:\Computational lab\Y3 Transition States\cyclohexene_TS_IRC3_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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.719216802572E-01 A.U. after 9 cycles NFock= 8 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 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 -0.000104173 -0.000000361 -0.000083555 2 1 -0.000009876 0.000000003 -0.000006056 3 1 0.000007217 0.000000012 -0.000018374 4 6 -0.000306161 0.000000584 0.000059254 5 1 -0.000041627 0.000000041 0.000016281 6 6 -0.000306860 0.000000330 0.000059822 7 6 -0.000103657 0.000000706 -0.000083900 8 1 -0.000009921 0.000000029 -0.000006013 9 1 -0.000041864 0.000000081 0.000016469 10 1 0.000007443 -0.000000029 -0.000018548 11 6 0.000389071 -0.000000277 0.000027748 12 1 -0.000037611 -0.000000722 0.000063637 13 1 0.000103247 -0.000000508 -0.000059042 14 6 0.000389118 -0.000000917 0.000027698 15 1 0.000103256 0.000000210 -0.000059050 16 1 -0.000037601 0.000000818 0.000063629 ------------------------------------------------------------------- Cartesian Forces: Max 0.000389118 RMS 0.000109852 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000122 Magnitude of corrector gradient = 0.0007625728 Magnitude of analytic gradient = 0.0007610757 Magnitude of difference = 0.0000048464 Angle between gradients (degrees)= 0.3467 Pt 57 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000898 at pt 63 Maximum DWI gradient std dev = 0.692987688 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 = 0.26121 NET REACTION COORDINATE UP TO THIS POINT = 9.14390 # 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 -0.808846 1.506436 0.649048 2 1 0 -0.833300 2.585734 0.617482 3 1 0 -0.215434 1.117423 1.464969 4 6 0 -1.446282 0.736245 -0.236405 5 1 0 -2.029288 1.187870 -1.045067 6 6 0 -1.448646 -0.731999 -0.236315 7 6 0 -0.813230 -1.504130 0.648900 8 1 0 -0.841163 -2.583348 0.617471 9 1 0 -2.033508 -1.181843 -1.044631 10 1 0 -0.218137 -1.116929 1.464462 11 6 0 2.157110 0.660603 -0.427834 12 1 0 1.538605 1.255918 -1.088267 13 1 0 2.770153 1.257744 0.233966 14 6 0 2.155057 -0.666854 -0.428065 15 1 0 2.766250 -1.266120 0.233525 16 1 0 1.534714 -1.260024 -1.088705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080037 0.000000 3 H 1.081293 1.804420 0.000000 4 C 1.335495 2.127318 2.134235 0.000000 5 H 2.112105 2.479613 3.097630 1.094438 0.000000 6 C 2.490743 3.480657 2.799204 1.468246 2.162665 7 C 3.010569 4.090034 2.809959 2.490743 3.405171 8 H 4.090034 5.169089 3.847792 3.480657 4.289261 9 H 3.405170 4.289260 3.858771 2.162666 2.369716 10 H 2.809961 3.847794 2.234354 2.799204 3.858770 11 C 3.266803 3.706935 3.069259 3.609266 4.264378 12 H 2.931134 3.209972 3.100781 3.147265 3.568803 13 H 3.611561 3.859471 3.232458 4.274521 4.967438 14 C 3.829893 4.539028 3.519439 3.869762 4.618380 15 H 4.543241 5.285921 4.011006 4.687827 5.536610 16 H 4.020617 4.827879 3.903399 3.687525 4.323910 6 7 8 9 10 6 C 0.000000 7 C 1.335495 0.000000 8 H 2.127318 1.080037 0.000000 9 H 1.094439 2.112107 2.479614 0.000000 10 H 2.134237 1.081295 1.804422 3.097633 0.000000 11 C 3.870077 3.829927 4.539331 4.619126 3.518835 12 H 3.687994 4.020788 4.828333 4.324878 3.902944 13 H 4.688124 4.543209 5.286083 5.537287 4.010370 14 C 3.609388 3.266743 3.707213 4.264908 3.068595 15 H 4.274504 3.611352 3.859526 4.967742 3.231722 16 H 3.147350 2.931160 3.210454 3.569350 3.100262 11 12 13 14 15 11 C 0.000000 12 H 1.083107 0.000000 13 H 1.081840 1.806934 0.000000 14 C 1.327459 2.124367 2.126195 0.000000 15 H 2.126196 3.100794 2.523867 1.081840 0.000000 16 H 2.124367 2.515945 3.100794 1.083107 1.806934 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): 4.0403564 2.1661624 1.6073419 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 134.1247641311 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:\Computational lab\Y3 Transition States\cyclohexene_TS_IRC3_PM6.chk" B after Tr= 0.000408 -0.000001 -0.000039 Rot= 1.000000 0.000000 -0.000332 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.718468431256E-01 A.U. after 11 cycles NFock= 10 Conv=0.59D-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=9.25D-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 -0.000103791 -0.000028797 -0.000110326 2 1 -0.000008344 -0.000001881 -0.000006426 3 1 -0.000006514 0.000004135 -0.000037591 4 6 -0.000273907 0.000025228 0.000078358 5 1 -0.000026399 -0.000004818 0.000035108 6 6 -0.000274651 -0.000024912 0.000079355 7 6 -0.000103252 0.000029557 -0.000110954 8 1 -0.000008364 0.000001954 -0.000006328 9 1 -0.000026338 0.000005084 0.000035799 10 1 -0.000006613 -0.000004263 -0.000038283 11 6 0.000358772 0.000284826 0.000038606 12 1 0.000246893 -0.000191003 0.000374837 13 1 -0.000186761 -0.000193800 -0.000372743 14 6 0.000357992 -0.000285925 0.000038476 15 1 -0.000186184 0.000194561 -0.000372725 16 1 0.000247461 0.000190053 0.000374837 ------------------------------------------------------------------- Cartesian Forces: Max 0.000374837 RMS 0.000179136 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 = 0.000000885 at pt 24 Maximum DWI gradient std dev = 0.462222200 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 -0.808802 1.506433 0.649124 2 1 0 -0.833226 2.585733 0.617543 3 1 0 -0.215795 1.117422 1.465289 4 6 0 -1.445842 0.736245 -0.236564 5 1 0 -2.028470 1.187871 -1.045444 6 6 0 -1.448205 -0.732000 -0.236474 7 6 0 -0.813186 -1.504128 0.648977 8 1 0 -0.841088 -2.583347 0.617532 9 1 0 -2.032685 -1.181846 -1.045011 10 1 0 -0.218504 -1.116927 1.464784 11 6 0 2.156656 0.660604 -0.427762 12 1 0 1.537212 1.255897 -1.085970 13 1 0 2.770645 1.257732 0.231791 14 6 0 2.154603 -0.666855 -0.427993 15 1 0 2.766743 -1.266109 0.231350 16 1 0 1.533321 -1.259999 -1.086409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080038 0.000000 3 H 1.081254 1.804392 0.000000 4 C 1.335460 2.127299 2.134154 0.000000 5 H 2.112021 2.479547 3.097504 1.094399 0.000000 6 C 2.490724 3.480647 2.799141 1.468248 2.162648 7 C 3.010564 4.090031 2.809940 2.490724 3.405119 8 H 4.090030 5.169086 3.847775 3.480647 4.289225 9 H 3.405118 4.289224 3.858669 2.162648 2.369722 10 H 2.809941 3.847777 2.234350 2.799141 3.858668 11 C 3.266351 3.706504 3.069340 3.608361 4.263194 12 H 2.928668 3.207709 3.098569 3.144859 3.566561 13 H 3.612265 3.860088 3.234197 4.274350 4.966661 14 C 3.829507 4.538677 3.519509 3.868919 4.617288 15 H 4.543791 5.286360 4.012400 4.687668 5.535909 16 H 4.018801 4.826350 3.901628 3.685463 4.322048 6 7 8 9 10 6 C 0.000000 7 C 1.335460 0.000000 8 H 2.127299 1.080038 0.000000 9 H 1.094399 2.112021 2.479547 0.000000 10 H 2.134153 1.081255 1.804394 3.097505 0.000000 11 C 3.869232 3.829542 4.538979 4.618029 3.518910 12 H 3.685931 4.018973 4.826802 4.323012 3.901176 13 H 4.687964 4.543761 5.286521 5.536582 4.011769 14 C 3.608482 3.266291 3.706781 4.263719 3.068681 15 H 4.274332 3.612057 3.860142 4.966961 3.233467 16 H 3.144943 2.928695 3.208190 3.567102 3.098055 11 12 13 14 15 11 C 0.000000 12 H 1.082277 0.000000 13 H 1.080997 1.804953 0.000000 14 C 1.327460 2.123930 2.125760 0.000000 15 H 2.125760 3.099611 2.523844 1.080997 0.000000 16 H 2.123930 2.515899 3.099612 1.082277 1.804953 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): 4.0405384 2.1670438 1.6078014 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 134.1373545297 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:\Computational lab\Y3 Transition States\cyclohexene_TS_IRC3_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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.718450935036E-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 -0.000091688 -0.000000141 -0.000086689 2 1 -0.000008702 0.000000023 -0.000006426 3 1 0.000007757 0.000000065 -0.000018516 4 6 -0.000290310 0.000000602 0.000056725 5 1 -0.000039900 0.000000030 0.000016036 6 6 -0.000291183 0.000000262 0.000057443 7 6 -0.000091084 0.000000450 -0.000087108 8 1 -0.000008762 0.000000006 -0.000006370 9 1 -0.000040192 0.000000088 0.000016274 10 1 0.000008032 -0.000000083 -0.000018732 11 6 0.000361867 -0.000000039 0.000033340 12 1 -0.000037675 -0.000000878 0.000068709 13 1 0.000098774 -0.000000643 -0.000063310 14 6 0.000361936 -0.000001072 0.000033255 15 1 0.000098787 0.000000359 -0.000063324 16 1 -0.000037659 0.000000974 0.000068694 ------------------------------------------------------------------- Cartesian Forces: Max 0.000361936 RMS 0.000103697 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000174 Magnitude of corrector gradient = 0.0007206458 Magnitude of analytic gradient = 0.0007184362 Magnitude of difference = 0.0000063886 Angle between gradients (degrees)= 0.4773 Pt 58 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000998 at pt 90 Maximum DWI gradient std dev = 0.765794223 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 = 0.26124 NET REACTION COORDINATE UP TO THIS POINT = 9.40513 # 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 -0.812465 1.506436 0.645488 2 1 0 -0.837387 2.585752 0.614315 3 1 0 -0.211597 1.117453 1.456001 4 6 0 -1.457958 0.736267 -0.234112 5 1 0 -2.048460 1.187893 -1.037334 6 6 0 -1.460363 -0.731986 -0.233989 7 6 0 -0.816821 -1.504119 0.645321 8 1 0 -0.845283 -2.583352 0.614335 9 1 0 -2.052842 -1.181810 -1.036768 10 1 0 -0.214149 -1.116968 1.455376 11 6 0 2.171593 0.660573 -0.426430 12 1 0 1.521100 1.255764 -1.055776 13 1 0 2.816776 1.257708 0.204185 14 6 0 2.169544 -0.666870 -0.426666 15 1 0 2.812880 -1.266218 0.203735 16 1 0 1.517217 -1.259825 -1.056224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080053 0.000000 3 H 1.081334 1.804425 0.000000 4 C 1.335485 2.127330 2.134292 0.000000 5 H 2.112118 2.479647 3.097701 1.094452 0.000000 6 C 2.490740 3.480675 2.799269 1.468254 2.162674 7 C 3.010558 4.090039 2.810007 2.490740 3.405171 8 H 4.090038 5.169109 3.847846 3.480675 4.289281 9 H 3.405171 4.289280 3.858846 2.162675 2.369708 10 H 2.810009 3.847849 2.234423 2.799269 3.858845 11 C 3.281630 3.720675 3.071137 3.635431 4.296524 12 H 2.898734 3.181278 3.054569 3.133655 3.570253 13 H 3.664424 3.909579 3.279902 4.328667 5.021630 14 C 3.842545 4.550255 3.521090 3.894180 4.648077 15 H 4.585399 5.322659 4.049385 4.737269 5.585298 16 H 3.996929 4.808671 3.866720 3.675856 4.325013 6 7 8 9 10 6 C 0.000000 7 C 1.335485 0.000000 8 H 2.127330 1.080053 0.000000 9 H 1.094453 2.112121 2.479648 0.000000 10 H 2.134294 1.081336 1.804429 3.097705 0.000000 11 C 3.894530 3.842546 4.550581 4.648951 3.520314 12 H 3.676357 3.997068 4.809142 4.326105 3.866112 13 H 4.737594 4.585337 5.322841 5.586089 4.048589 14 C 3.635600 3.281542 3.720990 4.297200 3.070287 15 H 4.328697 3.664195 3.909680 5.022074 3.278992 16 H 3.133795 2.898736 3.181807 3.570964 3.053878 11 12 13 14 15 11 C 0.000000 12 H 1.083268 0.000000 13 H 1.081899 1.807285 0.000000 14 C 1.327445 2.124330 2.126236 0.000000 15 H 2.126237 3.100880 2.523929 1.081899 0.000000 16 H 2.124330 2.515591 3.100880 1.083268 1.807285 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): 4.0526041 2.1421024 1.5921677 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 133.9968964453 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:\Computational lab\Y3 Transition States\cyclohexene_TS_IRC3_PM6.chk" B after Tr= 0.000403 -0.000001 -0.000040 Rot= 1.000000 0.000000 -0.000336 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.717728747847E-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=9.22D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.77D-08 Max=9.98D-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 -0.000099024 -0.000028971 -0.000109362 2 1 -0.000007782 -0.000001839 -0.000006479 3 1 -0.000007029 0.000004035 -0.000036603 4 6 -0.000258436 0.000025520 0.000076265 5 1 -0.000024130 -0.000004787 0.000034469 6 6 -0.000259331 -0.000025390 0.000077522 7 6 -0.000098422 0.000029835 -0.000110134 8 1 -0.000007810 0.000001922 -0.000006353 9 1 -0.000024038 0.000005100 0.000035344 10 1 -0.000007172 -0.000004201 -0.000037469 11 6 0.000339830 0.000302707 0.000040416 12 1 0.000283569 -0.000202678 0.000380913 13 1 -0.000227015 -0.000206340 -0.000379820 14 6 0.000339068 -0.000303746 0.000040251 15 1 -0.000226421 0.000207268 -0.000379831 16 1 0.000284146 0.000201568 0.000380873 ------------------------------------------------------------------- Cartesian Forces: Max 0.000380913 RMS 0.000184091 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 = 0.000000961 at pt 26 Maximum DWI gradient std dev = 0.511768339 at pt 91 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 -0.812423 1.506434 0.645587 2 1 0 -0.837313 2.585751 0.614395 3 1 0 -0.212022 1.117453 1.456395 4 6 0 -1.457458 0.736267 -0.234298 5 1 0 -2.047525 1.187895 -1.037786 6 6 0 -1.459861 -0.731987 -0.234175 7 6 0 -0.816781 -1.504117 0.645420 8 1 0 -0.845208 -2.583351 0.614414 9 1 0 -2.051899 -1.181814 -1.037223 10 1 0 -0.214581 -1.116966 1.455773 11 6 0 2.171086 0.660575 -0.426354 12 1 0 1.519686 1.255743 -1.053261 13 1 0 2.817190 1.257695 0.201787 14 6 0 2.169036 -0.666870 -0.426590 15 1 0 2.813294 -1.266205 0.201338 16 1 0 1.515803 -1.259801 -1.053710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080054 0.000000 3 H 1.081295 1.804398 0.000000 4 C 1.335449 2.127311 2.134211 0.000000 5 H 2.112034 2.479580 3.097575 1.094413 0.000000 6 C 2.490720 3.480664 2.799207 1.468256 2.162657 7 C 3.010554 4.090037 2.809989 2.490721 3.405120 8 H 4.090036 5.169108 3.847831 3.480664 4.289245 9 H 3.405118 4.289243 3.858745 2.162657 2.369713 10 H 2.809991 3.847834 2.234420 2.799206 3.858744 11 C 3.281137 3.720205 3.071267 3.634411 4.295182 12 H 2.896146 3.178906 3.052263 3.131125 3.567889 13 H 3.665095 3.910162 3.281742 4.328357 5.020644 14 C 3.842124 4.549871 3.521204 3.893229 4.646838 15 H 4.585926 5.323074 4.050868 4.736982 5.584407 16 H 3.995035 4.807078 3.864885 3.673691 4.323052 6 7 8 9 10 6 C 0.000000 7 C 1.335449 0.000000 8 H 2.127310 1.080054 0.000000 9 H 1.094413 2.112034 2.479579 0.000000 10 H 2.134211 1.081296 1.804400 3.097576 0.000000 11 C 3.893576 3.842126 4.550196 4.647705 3.520435 12 H 3.674190 3.995174 4.807546 4.324137 3.864283 13 H 4.737306 4.585865 5.323256 5.585193 4.050078 14 C 3.634578 3.281051 3.720519 4.295851 3.070425 15 H 4.328385 3.664868 3.910262 5.021082 3.280840 16 H 3.131262 2.896149 3.179433 3.568593 3.051579 11 12 13 14 15 11 C 0.000000 12 H 1.082386 0.000000 13 H 1.081002 1.805178 0.000000 14 C 1.327446 2.123867 2.125773 0.000000 15 H 2.125773 3.099623 2.523904 1.081002 0.000000 16 H 2.123867 2.515546 3.099624 1.082386 1.805178 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): 4.0527581 2.1430634 1.5926776 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 134.0104584293 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:\Computational lab\Y3 Transition States\cyclohexene_TS_IRC3_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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.717709181296E-01 A.U. after 9 cycles NFock= 8 Conv=0.47D-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 -0.000086748 0.000000048 -0.000084788 2 1 -0.000008139 0.000000040 -0.000006400 3 1 0.000007169 0.000000116 -0.000017855 4 6 -0.000275495 0.000000621 0.000054389 5 1 -0.000037759 0.000000020 0.000015430 6 6 -0.000276575 0.000000195 0.000055292 7 6 -0.000086040 0.000000248 -0.000085288 8 1 -0.000008216 -0.000000013 -0.000006329 9 1 -0.000038117 0.000000091 0.000015727 10 1 0.000007502 -0.000000133 -0.000018123 11 6 0.000343136 0.000000222 0.000033759 12 1 -0.000034348 -0.000001036 0.000071073 13 1 0.000092344 -0.000000810 -0.000065759 14 6 0.000343248 -0.000001278 0.000033609 15 1 0.000092364 0.000000547 -0.000065783 16 1 -0.000034324 0.000001120 0.000071047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000343248 RMS 0.000098756 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000231 Magnitude of corrector gradient = 0.0006871026 Magnitude of analytic gradient = 0.0006842041 Magnitude of difference = 0.0000079474 Angle between gradients (degrees)= 0.6184 Pt 59 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001143 at pt 92 Maximum DWI gradient std dev = 0.822128285 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 = 0.26122 NET REACTION COORDINATE UP TO THIS POINT = 9.66635 # 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 -0.816176 1.506445 0.641959 2 1 0 -0.841507 2.585778 0.611122 3 1 0 -0.208153 1.117505 1.447188 4 6 0 -1.469519 0.736289 -0.231823 5 1 0 -2.067268 1.187916 -1.029683 6 6 0 -1.471976 -0.731973 -0.231656 7 6 0 -0.820499 -1.504115 0.641768 8 1 0 -0.849449 -2.583363 0.611184 9 1 0 -2.071857 -1.181779 -1.028948 10 1 0 -0.210513 -1.117027 1.446411 11 6 0 2.186060 0.660544 -0.425048 12 1 0 1.505074 1.255609 -1.021600 13 1 0 2.861915 1.257673 0.172607 14 6 0 2.184017 -0.666885 -0.425293 15 1 0 2.858031 -1.266312 0.172141 16 1 0 1.501205 -1.259632 -1.022066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080070 0.000000 3 H 1.081370 1.804430 0.000000 4 C 1.335474 2.127338 2.134350 0.000000 5 H 2.112126 2.479667 3.097767 1.094465 0.000000 6 C 2.490741 3.480695 2.799346 1.468264 2.162683 7 C 3.010563 4.090061 2.810082 2.490742 3.405174 8 H 4.090060 5.169147 3.847934 3.480695 4.289298 9 H 3.405174 4.289297 3.858931 2.162684 2.369699 10 H 2.810085 3.847938 2.234534 2.799347 3.858930 11 C 3.296586 3.734480 3.073490 3.661466 4.328338 12 H 2.866801 3.153026 3.008178 3.121160 3.572992 13 H 3.716252 3.958723 3.327088 4.381406 5.074171 14 C 3.855328 4.561553 3.523168 3.918501 4.677500 15 H 4.626955 5.358907 4.087764 4.785528 5.632601 16 H 3.973715 4.789862 3.830130 3.665157 4.327187 6 7 8 9 10 6 C 0.000000 7 C 1.335475 0.000000 8 H 2.127337 1.080070 0.000000 9 H 1.094467 2.112129 2.479668 0.000000 10 H 2.134353 1.081374 1.804435 3.097772 0.000000 11 C 3.918895 3.855288 4.561911 4.678537 3.522170 12 H 3.665695 3.973809 4.790352 4.328435 3.829324 13 H 4.785888 4.626851 5.359116 5.633539 4.086758 14 C 3.661696 3.296466 3.734848 4.329201 3.072406 15 H 4.381499 3.716004 3.958887 5.074796 3.325960 16 H 3.121374 2.866779 3.153624 3.573917 3.007273 11 12 13 14 15 11 C 0.000000 12 H 1.083384 0.000000 13 H 1.081912 1.807527 0.000000 14 C 1.327431 2.124272 2.126253 0.000000 15 H 2.126254 3.100903 2.523988 1.081912 0.000000 16 H 2.124272 2.515244 3.100903 1.083384 1.807527 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): 4.0650313 2.1184277 1.5771745 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 133.8717739611 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:\Computational lab\Y3 Transition States\cyclohexene_TS_IRC3_PM6.chk" B after Tr= 0.000402 -0.000001 -0.000043 Rot= 1.000000 0.000000 -0.000330 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.717018788567E-01 A.U. after 11 cycles NFock= 10 Conv=0.62D-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 -0.000099408 -0.000027676 -0.000102364 2 1 -0.000007706 -0.000001719 -0.000006160 3 1 -0.000007795 0.000003719 -0.000033859 4 6 -0.000243589 0.000024486 0.000072835 5 1 -0.000022071 -0.000004503 0.000032455 6 6 -0.000244667 -0.000024565 0.000074408 7 6 -0.000098738 0.000028680 -0.000103299 8 1 -0.000007743 0.000001813 -0.000005999 9 1 -0.000021942 0.000004872 0.000033548 10 1 -0.000007988 -0.000003929 -0.000034929 11 6 0.000326843 0.000305149 0.000037303 12 1 0.000306939 -0.000203876 0.000366017 13 1 -0.000253182 -0.000208374 -0.000366442 14 6 0.000326197 -0.000306147 0.000037084 15 1 -0.000252623 0.000209446 -0.000366507 16 1 0.000307473 0.000202622 0.000365908 ------------------------------------------------------------------- Cartesian Forces: Max 0.000366507 RMS 0.000182882 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 = 0.553066038 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 -0.816132 1.506444 0.642069 2 1 0 -0.841430 2.585778 0.611210 3 1 0 -0.208610 1.117506 1.447630 4 6 0 -1.468981 0.736288 -0.232030 5 1 0 -2.066264 1.187917 -1.030189 6 6 0 -1.471436 -0.731975 -0.231865 7 6 0 -0.820457 -1.504113 0.641879 8 1 0 -0.849369 -2.583364 0.611270 9 1 0 -2.070843 -1.181782 -1.029460 10 1 0 -0.210981 -1.117027 1.446858 11 6 0 2.185516 0.660546 -0.424963 12 1 0 1.503645 1.255591 -1.018908 13 1 0 2.862276 1.257659 0.170039 14 6 0 2.183473 -0.666885 -0.425208 15 1 0 2.858392 -1.266298 0.169573 16 1 0 1.499776 -1.259610 -1.019374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080071 0.000000 3 H 1.081334 1.804406 0.000000 4 C 1.335440 2.127319 2.134273 0.000000 5 H 2.112045 2.479601 3.097648 1.094428 0.000000 6 C 2.490723 3.480684 2.799288 1.468265 2.162667 7 C 3.010560 4.090060 2.810068 2.490723 3.405125 8 H 4.090058 5.169147 3.847922 3.480685 4.289264 9 H 3.405123 4.289261 3.858835 2.162666 2.369704 10 H 2.810070 3.847926 2.234534 2.799287 3.858835 11 C 3.296057 3.733976 3.073639 3.660370 4.326898 12 H 2.864112 3.150565 3.005777 3.118551 3.570568 13 H 3.716906 3.959288 3.328997 4.381013 5.073058 14 C 3.854876 4.561141 3.523298 3.917478 4.676169 15 H 4.627470 5.359311 4.089309 4.785164 5.631593 16 H 3.971761 4.788221 3.828234 3.662928 4.325177 6 7 8 9 10 6 C 0.000000 7 C 1.335440 0.000000 8 H 2.127319 1.080071 0.000000 9 H 1.094428 2.112045 2.479601 0.000000 10 H 2.134273 1.081336 1.804409 3.097649 0.000000 11 C 3.917869 3.854838 4.561497 4.677197 3.522311 12 H 3.663463 3.971855 4.788708 4.326415 3.827435 13 H 4.785523 4.627369 5.359519 5.632524 4.088313 14 C 3.660598 3.295940 3.734341 4.327752 3.072566 15 H 4.381103 3.716659 3.959450 5.073675 3.327880 16 H 3.118762 2.864093 3.151159 3.571481 3.004883 11 12 13 14 15 11 C 0.000000 12 H 1.082496 0.000000 13 H 1.081007 1.805402 0.000000 14 C 1.327432 2.123808 2.125785 0.000000 15 H 2.125785 3.099637 2.523961 1.081007 0.000000 16 H 2.123808 2.515204 3.099638 1.082496 1.805402 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): 4.0651618 2.1194364 1.5777158 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 133.8858070047 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:\Computational lab\Y3 Transition States\cyclohexene_TS_IRC3_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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.716999061623E-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 -0.000087873 0.000000193 -0.000077976 2 1 -0.000008064 0.000000052 -0.000005986 3 1 0.000005606 0.000000157 -0.000016392 4 6 -0.000260395 0.000000626 0.000051842 5 1 -0.000035114 0.000000014 0.000014406 6 6 -0.000261727 0.000000141 0.000052973 7 6 -0.000087041 0.000000116 -0.000078569 8 1 -0.000008161 -0.000000025 -0.000005894 9 1 -0.000035553 0.000000089 0.000014776 10 1 0.000006008 -0.000000168 -0.000016721 11 6 0.000330182 0.000000490 0.000029484 12 1 -0.000028226 -0.000001168 0.000070098 13 1 0.000084077 -0.000000984 -0.000065640 14 6 0.000330362 -0.000001512 0.000029227 15 1 0.000084109 0.000000747 -0.000065681 16 1 -0.000028190 0.000001232 0.000070053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000330362 RMS 0.000094336 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000274 Magnitude of corrector gradient = 0.0006569057 Magnitude of analytic gradient = 0.0006535760 Magnitude of difference = 0.0000090775 Angle between gradients (degrees)= 0.7384 Pt 60 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001215 at pt 96 Maximum DWI gradient std dev = 0.856077746 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 = 0.26116 NET REACTION COORDINATE UP TO THIS POINT = 9.92751 # 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 -0.820273 1.506460 0.638629 2 1 0 -0.845942 2.585810 0.608060 3 1 0 -0.205582 1.117577 1.438851 4 6 0 -1.481050 0.736311 -0.229533 5 1 0 -2.085607 1.187940 -1.022264 6 6 0 -1.483576 -0.731962 -0.229307 7 6 0 -0.824554 -1.504115 0.638409 8 1 0 -0.853943 -2.583380 0.608179 9 1 0 -2.090466 -1.181749 -1.021305 10 1 0 -0.207696 -1.117102 1.437875 11 6 0 2.200884 0.660514 -0.423862 12 1 0 1.491614 1.255466 -0.986751 13 1 0 2.905223 1.257635 0.139904 14 6 0 2.198852 -0.666901 -0.424121 15 1 0 2.901360 -1.266398 0.139410 16 1 0 1.487768 -1.259457 -0.987248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080088 0.000000 3 H 1.081402 1.804434 0.000000 4 C 1.335463 2.127340 2.134405 0.000000 5 H 2.112129 2.479671 3.097826 1.094477 0.000000 6 C 2.490746 3.480715 2.799431 1.468275 2.162693 7 C 3.010578 4.090094 2.810178 2.490747 3.405179 8 H 4.090092 5.169197 3.848047 3.480714 4.289311 9 H 3.405178 4.289310 3.859022 2.162694 2.369694 10 H 2.810182 3.848053 2.234680 2.799432 3.859022 11 C 3.312386 3.748970 3.077286 3.687838 4.360077 12 H 2.837196 3.126885 2.963619 3.111211 3.578035 13 H 3.766957 4.006801 3.374017 4.432568 5.124830 14 C 3.868857 4.573434 3.526518 3.943165 4.706889 15 H 4.667816 5.394572 4.126133 4.832440 5.678300 16 H 3.952319 4.772556 3.795218 3.656652 4.331280 6 7 8 9 10 6 C 0.000000 7 C 1.335464 0.000000 8 H 2.127339 1.080088 0.000000 9 H 1.094479 2.112132 2.479673 0.000000 10 H 2.134409 1.081406 1.804440 3.097833 0.000000 11 C 3.943614 3.868761 4.573831 4.708138 3.525230 12 H 3.657232 3.952349 4.773068 4.332726 3.794147 13 H 4.832843 4.667655 5.394813 5.679429 4.124848 14 C 3.688152 3.312232 3.749412 4.361187 3.075904 15 H 4.432746 3.766688 4.007055 5.125695 3.372615 16 H 3.111529 2.837155 3.127582 3.579240 2.962447 11 12 13 14 15 11 C 0.000000 12 H 1.083456 0.000000 13 H 1.081887 1.807664 0.000000 14 C 1.327417 2.124201 2.126247 0.000000 15 H 2.126248 3.100873 2.524036 1.081887 0.000000 16 H 2.124201 2.514926 3.100872 1.083455 1.807664 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): 4.0772523 2.0944685 1.5620508 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 133.7432193123 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:\Computational lab\Y3 Transition States\cyclohexene_TS_IRC3_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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.716348488700E-01 A.U. after 11 cycles NFock= 10 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 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=9.17D-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 -0.000102930 -0.000024966 -0.000090085 2 1 -0.000007952 -0.000001528 -0.000005513 3 1 -0.000008543 0.000003213 -0.000029603 4 6 -0.000228383 0.000022146 0.000067738 5 1 -0.000020217 -0.000003979 0.000029122 6 6 -0.000229686 -0.000022460 0.000069698 7 6 -0.000102176 0.000026150 -0.000091207 8 1 -0.000008001 0.000001636 -0.000005311 9 1 -0.000020051 0.000004415 0.000030472 10 1 -0.000008787 -0.000003471 -0.000030910 11 6 0.000316782 0.000294451 0.000030094 12 1 0.000315995 -0.000196276 0.000335344 13 1 -0.000264650 -0.000201342 -0.000337304 14 6 0.000316367 -0.000295422 0.000029791 15 1 -0.000264188 0.000202554 -0.000337458 16 1 0.000316420 0.000194880 0.000335131 ------------------------------------------------------------------- Cartesian Forces: Max 0.000337458 RMS 0.000175918 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 = 0.000000875 at pt 26 Maximum DWI gradient std dev = 0.580056084 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 -0.820222 1.506460 0.638737 2 1 0 -0.845857 2.585811 0.608142 3 1 0 -0.206029 1.117579 1.439301 4 6 0 -1.480510 0.736311 -0.229750 5 1 0 -2.084605 1.187940 -1.022786 6 6 0 -1.483032 -0.731963 -0.229526 7 6 0 -0.824504 -1.504115 0.638518 8 1 0 -0.853855 -2.583381 0.608259 9 1 0 -2.089450 -1.181753 -1.021836 10 1 0 -0.208156 -1.117103 1.438333 11 6 0 2.200329 0.660515 -0.423765 12 1 0 1.490210 1.255451 -0.983947 13 1 0 2.905543 1.257622 0.137239 14 6 0 2.198296 -0.666901 -0.424025 15 1 0 2.901680 -1.266383 0.136744 16 1 0 1.486363 -1.259441 -0.984445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080090 0.000000 3 H 1.081371 1.804414 0.000000 4 C 1.335432 2.127322 2.134337 0.000000 5 H 2.112056 2.479611 3.097720 1.094444 0.000000 6 C 2.490730 3.480705 2.799380 1.468276 2.162679 7 C 3.010577 4.090095 2.810168 2.490730 3.405135 8 H 4.090093 5.169199 3.848041 3.480705 4.289280 9 H 3.405133 4.289277 3.858937 2.162678 2.369698 10 H 2.810171 3.848046 2.234684 2.799380 3.858937 11 C 3.311836 3.748445 3.077414 3.686728 4.358631 12 H 2.834467 3.124390 2.961142 3.108616 3.575663 13 H 3.767591 4.007348 3.375924 4.432145 5.123680 14 C 3.868386 4.573005 3.526632 3.942126 4.705549 15 H 4.668319 5.394965 4.127685 4.832048 5.677257 16 H 3.950349 4.770906 3.793278 3.654439 4.329314 6 7 8 9 10 6 C 0.000000 7 C 1.335432 0.000000 8 H 2.127322 1.080090 0.000000 9 H 1.094444 2.112056 2.479610 0.000000 10 H 2.134337 1.081373 1.804417 3.097721 0.000000 11 C 3.942572 3.868292 4.573399 4.706787 3.525357 12 H 3.655015 3.950379 4.771414 4.330746 3.792216 13 H 4.832449 4.668161 5.395205 5.678377 4.126414 14 C 3.687037 3.311684 3.748884 4.359727 3.076048 15 H 4.432320 3.767325 4.007599 5.124534 3.374537 16 H 3.108930 2.834428 3.125083 3.576852 2.959984 11 12 13 14 15 11 C 0.000000 12 H 1.082600 0.000000 13 H 1.081013 1.805612 0.000000 14 C 1.327418 2.123755 2.125794 0.000000 15 H 2.125794 3.099652 2.524008 1.081013 0.000000 16 H 2.123756 2.514895 3.099653 1.082600 1.805612 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): 4.0773725 2.0954774 1.5625951 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 133.7571445671 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:\Computational lab\Y3 Transition States\cyclohexene_TS_IRC3_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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.716330276784E-01 A.U. after 9 cycles NFock= 8 Conv=0.53D-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 -0.000092960 0.000000279 -0.000067086 2 1 -0.000008311 0.000000058 -0.000005240 3 1 0.000003350 0.000000180 -0.000014245 4 6 -0.000243981 0.000000602 0.000048699 5 1 -0.000031971 0.000000013 0.000012971 6 6 -0.000245621 0.000000111 0.000050113 7 6 -0.000091974 0.000000060 -0.000067779 8 1 -0.000008434 -0.000000028 -0.000005121 9 1 -0.000032509 0.000000079 0.000013430 10 1 0.000003841 -0.000000182 -0.000014650 11 6 0.000319962 0.000000678 0.000021666 12 1 -0.000020494 -0.000001219 0.000065825 13 1 0.000074624 -0.000001098 -0.000062755 14 6 0.000320245 -0.000001679 0.000021242 15 1 0.000074673 0.000000889 -0.000062822 16 1 -0.000020440 0.000001258 0.000065752 ------------------------------------------------------------------- Cartesian Forces: Max 0.000320245 RMS 0.000089952 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 = 0.0006264777 Magnitude of analytic gradient = 0.0006232058 Magnitude of difference = 0.0000093272 Angle between gradients (degrees)= 0.8009 Pt 61 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001177 at pt 96 Maximum DWI gradient std dev = 0.872996473 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 = 0.26108 NET REACTION COORDINATE UP TO THIS POINT = 10.18859 # 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 -0.824989 1.506477 0.635648 2 1 0 -0.850913 2.585846 0.605270 3 1 0 -0.204278 1.117661 1.431277 4 6 0 -1.492608 0.736334 -0.227248 5 1 0 -2.103368 1.187964 -1.015224 6 6 0 -1.495226 -0.731951 -0.226944 7 6 0 -0.829215 -1.504115 0.635391 8 1 0 -0.858996 -2.583397 0.605469 9 1 0 -2.108586 -1.181725 -1.013965 10 1 0 -0.206066 -1.117184 1.430039 11 6 0 2.216350 0.660483 -0.423014 12 1 0 1.481502 1.255340 -0.952241 13 1 0 2.946477 1.257592 0.106824 14 6 0 2.214336 -0.666919 -0.423300 15 1 0 2.942647 -1.266471 0.106279 16 1 0 1.477691 -1.259313 -0.952791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080107 0.000000 3 H 1.081427 1.804436 0.000000 4 C 1.335450 2.127335 2.134458 0.000000 5 H 2.112127 2.479661 3.097878 1.094488 0.000000 6 C 2.490751 3.480732 2.799519 1.468287 2.162705 7 C 3.010595 4.090130 2.810283 2.490752 3.405185 8 H 4.090127 5.169249 3.848174 3.480732 4.289320 9 H 3.405184 4.289319 3.859115 2.162707 2.369695 10 H 2.810288 3.848182 2.234846 2.799521 3.859115 11 C 3.329597 3.764638 3.083318 3.714896 4.391915 12 H 2.811469 3.104230 2.922664 3.104885 3.586056 13 H 3.816484 4.053749 3.420674 4.482052 5.173468 14 C 3.883622 4.586304 3.531837 3.968499 4.736405 15 H 4.707925 5.429589 4.164474 4.877905 5.722263 16 H 3.933837 4.757647 3.763351 3.651260 4.337862 6 7 8 9 10 6 C 0.000000 7 C 1.335451 0.000000 8 H 2.127335 1.080107 0.000000 9 H 1.094490 2.112132 2.479663 0.000000 10 H 2.134462 1.081432 1.804443 3.097887 0.000000 11 C 3.969020 3.883449 4.586751 4.737935 3.530156 12 H 3.651888 3.933774 4.758181 4.339564 3.761915 13 H 4.878361 4.707681 5.429868 5.723644 4.162809 14 C 3.715324 3.329403 3.765185 4.393354 3.081549 15 H 4.482351 3.816199 4.054130 5.174658 3.418920 16 H 3.105351 2.811417 3.105073 3.587638 2.921150 11 12 13 14 15 11 C 0.000000 12 H 1.083484 0.000000 13 H 1.081828 1.807700 0.000000 14 C 1.327404 2.124124 2.126218 0.000000 15 H 2.126220 3.100797 2.524066 1.081829 0.000000 16 H 2.124123 2.514656 3.100795 1.083484 1.807700 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): 4.0889037 2.0697490 1.5465801 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 133.6062986304 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:\Computational lab\Y3 Transition States\cyclohexene_TS_IRC3_PM6.chk" B after Tr= 0.000407 -0.000001 -0.000053 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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715726328684E-01 A.U. after 11 cycles NFock= 10 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 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=2.86D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.92D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.56D-07 Max=5.83D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.14D-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 -0.000107149 -0.000021251 -0.000074364 2 1 -0.000008304 -0.000001298 -0.000004648 3 1 -0.000009078 0.000002593 -0.000024437 4 6 -0.000211986 0.000018843 0.000061015 5 1 -0.000018488 -0.000003291 0.000024835 6 6 -0.000213590 -0.000019432 0.000063471 7 6 -0.000106270 0.000022657 -0.000075716 8 1 -0.000008371 0.000001423 -0.000004391 9 1 -0.000018290 0.000003807 0.000026501 10 1 -0.000009371 -0.000002907 -0.000026032 11 6 0.000306218 0.000272490 0.000020436 12 1 0.000309685 -0.000181295 0.000294059 13 1 -0.000260697 -0.000186404 -0.000297083 14 6 0.000306159 -0.000273445 0.000020014 15 1 -0.000260401 0.000187766 -0.000297365 16 1 0.000309932 0.000179744 0.000293704 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309932 RMS 0.000163770 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 = 0.587942965 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 -0.824927 1.506478 0.635742 2 1 0 -0.850820 2.585848 0.605336 3 1 0 -0.204679 1.117666 1.431698 4 6 0 -1.492095 0.736333 -0.227461 5 1 0 -2.102429 1.187964 -1.015729 6 6 0 -1.494709 -0.731952 -0.227160 7 6 0 -0.829156 -1.504116 0.635486 8 1 0 -0.858898 -2.583399 0.605532 9 1 0 -2.107628 -1.181728 -1.014481 10 1 0 -0.206484 -1.117188 1.430471 11 6 0 2.215810 0.660484 -0.422906 12 1 0 1.480150 1.255329 -0.949392 13 1 0 2.946775 1.257579 0.104133 14 6 0 2.213795 -0.666919 -0.423191 15 1 0 2.942945 -1.266457 0.103589 16 1 0 1.476340 -1.259302 -0.949942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080108 0.000000 3 H 1.081401 1.804420 0.000000 4 C 1.335424 2.127320 2.134401 0.000000 5 H 2.112065 2.479608 3.097789 1.094460 0.000000 6 C 2.490738 3.480724 2.799478 1.468288 2.162694 7 C 3.010598 4.090133 2.810279 2.490739 3.405148 8 H 4.090130 5.169254 3.848174 3.480724 4.289294 9 H 3.405145 4.289290 3.859044 2.162693 2.369698 10 H 2.810283 3.848180 2.234855 2.799478 3.859045 11 C 3.329042 3.764110 3.083398 3.713828 4.390542 12 H 2.808755 3.101754 2.920135 3.102384 3.583826 13 H 3.817106 4.054285 3.422524 4.481654 5.172369 14 C 3.883146 4.585872 3.531908 3.967499 4.735132 15 H 4.708420 5.429977 4.165988 4.877535 5.721263 16 H 3.931890 4.756021 3.761385 3.649129 4.336014 6 7 8 9 10 6 C 0.000000 7 C 1.335424 0.000000 8 H 2.127319 1.080108 0.000000 9 H 1.094461 2.112065 2.479608 0.000000 10 H 2.134401 1.081404 1.804424 3.097791 0.000000 11 C 3.968015 3.882976 4.586316 4.736647 3.530245 12 H 3.649752 3.931828 4.756550 4.337700 3.759962 13 H 4.877988 4.708180 5.430255 5.722632 4.164341 14 C 3.714251 3.328851 3.764653 4.391965 3.081648 15 H 4.481948 3.816823 4.054663 5.173543 3.420789 16 H 3.102844 2.808706 3.102591 3.585388 2.918640 11 12 13 14 15 11 C 0.000000 12 H 1.082693 0.000000 13 H 1.081019 1.805799 0.000000 14 C 1.327404 2.123713 2.125800 0.000000 15 H 2.125800 3.099668 2.524039 1.081019 0.000000 16 H 2.123714 2.514634 3.099669 1.082693 1.805799 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): 4.0890265 2.0707131 1.5471005 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 133.6195832411 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:\Computational lab\Y3 Transition States\cyclohexene_TS_IRC3_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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715710818728E-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 -0.000099297 0.000000297 -0.000053763 2 1 -0.000008665 0.000000056 -0.000004284 3 1 0.000000801 0.000000182 -0.000011676 4 6 -0.000225617 0.000000551 0.000044703 5 1 -0.000028442 0.000000016 0.000011217 6 6 -0.000227661 0.000000103 0.000046487 7 6 -0.000098101 0.000000087 -0.000054580 8 1 -0.000008820 -0.000000023 -0.000004129 9 1 -0.000029109 0.000000063 0.000011791 10 1 0.000001407 -0.000000172 -0.000012177 11 6 0.000309190 0.000000768 0.000012159 12 1 -0.000012611 -0.000001194 0.000059197 13 1 0.000064884 -0.000001134 -0.000057712 14 6 0.000309617 -0.000001761 0.000011501 15 1 0.000064956 0.000000955 -0.000057817 16 1 -0.000012533 0.000001205 0.000059084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309617 RMS 0.000085246 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 = 0.0005933873 Magnitude of analytic gradient = 0.0005905983 Magnitude of difference = 0.0000087800 Angle between gradients (degrees)= 0.8058 Pt 62 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001019 at pt 96 Maximum DWI gradient std dev = 0.869041991 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 = 0.26101 NET REACTION COORDINATE UP TO THIS POINT = 10.44960 # 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 -0.830456 1.506495 0.633129 2 1 0 -0.856545 2.585882 0.602859 3 1 0 -0.204500 1.117753 1.424699 4 6 0 -1.504175 0.736357 -0.224997 5 1 0 -2.120391 1.187990 -1.008725 6 6 0 -1.506918 -0.731940 -0.224583 7 6 0 -0.834608 -1.504111 0.632823 8 1 0 -0.864741 -2.583409 0.603171 9 1 0 -2.126100 -1.181706 -1.007052 10 1 0 -0.205844 -1.117264 1.423103 11 6 0 2.232574 0.660450 -0.422593 12 1 0 1.474979 1.255233 -0.918799 13 1 0 2.985641 1.257543 0.073959 14 6 0 2.230588 -0.666940 -0.422922 15 1 0 2.981864 -1.266533 0.073332 16 1 0 1.471226 -1.259204 -0.919437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080126 0.000000 3 H 1.081445 1.804435 0.000000 4 C 1.335437 2.127325 2.134506 0.000000 5 H 2.112123 2.479639 3.097923 1.094498 0.000000 6 C 2.490755 3.480745 2.799605 1.468299 2.162720 7 C 3.010609 4.090161 2.810387 2.490756 3.405191 8 H 4.090157 5.169297 3.848302 3.480744 4.289326 9 H 3.405189 4.289324 3.859206 2.162722 2.369703 10 H 2.810393 3.848311 2.235018 2.799608 3.859207 11 C 3.348506 3.781731 3.092078 3.742739 4.423817 12 H 2.790455 3.085785 2.886440 3.102571 3.597123 13 H 3.864873 4.099587 3.467137 4.529840 5.220020 14 C 3.899878 4.600376 3.539560 3.994605 4.766020 15 H 4.747298 5.463962 4.202848 4.921901 5.764421 16 H 3.918838 4.745586 3.735366 3.649317 4.347004 6 7 8 9 10 6 C 0.000000 7 C 1.335438 0.000000 8 H 2.127324 1.080126 0.000000 9 H 1.094501 2.112128 2.479641 0.000000 10 H 2.134512 1.081452 1.804443 3.097933 0.000000 11 C 3.995217 3.899594 4.600889 4.767931 3.537335 12 H 3.650000 3.918635 4.746141 4.349049 3.733418 13 H 4.922424 4.746932 5.464286 5.766144 4.200651 14 C 3.743330 3.348266 3.782431 4.425711 3.089789 15 H 4.530311 3.864575 4.100154 5.221659 3.464916 16 H 3.103252 2.790405 3.086842 3.599227 2.884476 11 12 13 14 15 11 C 0.000000 12 H 1.083484 0.000000 13 H 1.081755 1.807671 0.000000 14 C 1.327391 2.124050 2.126177 0.000000 15 H 2.126180 3.100699 2.524079 1.081756 0.000000 16 H 2.124048 2.514441 3.100695 1.083483 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): 4.0997005 2.0441106 1.5307033 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 133.4585160171 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:\Computational lab\Y3 Transition States\cyclohexene_TS_IRC3_PM6.chk" B after Tr= 0.000409 -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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715157332217E-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=1.28D-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=2.86D-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 -0.000109762 -0.000016943 -0.000057446 2 1 -0.000008558 -0.000001047 -0.000003707 3 1 -0.000009227 0.000001936 -0.000018969 4 6 -0.000194113 0.000014964 0.000052938 5 1 -0.000016863 -0.000002519 0.000020036 6 6 -0.000196137 -0.000015877 0.000056048 7 6 -0.000108688 0.000018626 -0.000059101 8 1 -0.000008648 0.000001190 -0.000003380 9 1 -0.000016646 0.000003134 0.000022102 10 1 -0.000009556 -0.000002317 -0.000020930 11 6 0.000292382 0.000245171 0.000010447 12 1 0.000292965 -0.000162995 0.000250375 13 1 -0.000246493 -0.000167567 -0.000253822 14 6 0.000292823 -0.000246120 0.000009846 15 1 -0.000246436 0.000169123 -0.000254275 16 1 0.000292961 0.000161243 0.000249836 ------------------------------------------------------------------- Cartesian Forces: Max 0.000292965 RMS 0.000148968 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 = 0.000000674 at pt 128 Maximum DWI gradient std dev = 0.573580059 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 -0.830386 1.506497 0.633203 2 1 0 -0.856447 2.585885 0.602904 3 1 0 -0.204837 1.117760 1.425070 4 6 0 -1.503712 0.736356 -0.225197 5 1 0 -2.119557 1.187990 -1.009187 6 6 0 -1.506450 -0.731941 -0.224787 7 6 0 -0.834543 -1.504113 0.632899 8 1 0 -0.864638 -2.583412 0.603213 9 1 0 -2.125243 -1.181708 -1.007528 10 1 0 -0.206202 -1.117270 1.423487 11 6 0 2.232073 0.660451 -0.422477 12 1 0 1.473726 1.255226 -0.915983 13 1 0 2.985917 1.257533 0.071317 14 6 0 2.230086 -0.666939 -0.422806 15 1 0 2.982140 -1.266519 0.070690 16 1 0 1.469972 -1.259198 -0.916621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080127 0.000000 3 H 1.081425 1.804423 0.000000 4 C 1.335416 2.127313 2.134461 0.000000 5 H 2.112073 2.479596 3.097853 1.094477 0.000000 6 C 2.490746 3.480739 2.799574 1.468300 2.162711 7 C 3.010613 4.090166 2.810388 2.490747 3.405162 8 H 4.090163 5.169304 3.848307 3.480739 4.289305 9 H 3.405158 4.289299 3.859151 2.162710 2.369705 10 H 2.810393 3.848315 2.235031 2.799575 3.859152 11 C 3.347971 3.781224 3.092102 3.741760 4.422580 12 H 2.787839 3.083403 2.883921 3.100250 3.595120 13 H 3.865471 4.100105 3.468875 4.529494 5.219022 14 C 3.899419 4.599960 3.539583 3.993687 4.764872 15 H 4.747778 5.464340 4.204278 4.921578 5.763511 16 H 3.916972 4.744033 3.733421 3.647342 4.345345 6 7 8 9 10 6 C 0.000000 7 C 1.335415 0.000000 8 H 2.127311 1.080127 0.000000 9 H 1.094477 2.112073 2.479595 0.000000 10 H 2.134462 1.081429 1.804428 3.097855 0.000000 11 C 3.994295 3.899139 4.600468 4.766764 3.537380 12 H 3.648018 3.916771 4.744581 4.347368 3.731490 13 H 4.922098 4.747417 5.464663 5.765220 4.202103 14 C 3.742344 3.347734 3.781918 4.424452 3.089838 15 H 4.529958 3.865177 4.100669 5.220642 3.466678 16 H 3.100923 2.787792 3.084452 3.597199 2.881980 11 12 13 14 15 11 C 0.000000 12 H 1.082772 0.000000 13 H 1.081027 1.805959 0.000000 14 C 1.327392 2.123682 2.125801 0.000000 15 H 2.125801 3.099683 2.524055 1.081027 0.000000 16 H 2.123683 2.514427 3.099684 1.082773 1.805959 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): 4.0998307 2.0449904 1.5311770 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 133.4707374026 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:\Computational lab\Y3 Transition States\cyclohexene_TS_IRC3_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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715144773439E-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 -0.000104280 0.000000268 -0.000040004 2 1 -0.000008919 0.000000050 -0.000003275 3 1 -0.000001634 0.000000168 -0.000009007 4 6 -0.000205244 0.000000484 0.000039821 5 1 -0.000024712 0.000000021 0.000009296 6 6 -0.000207834 0.000000107 0.000042106 7 6 -0.000102777 0.000000176 -0.000040995 8 1 -0.000009116 -0.000000012 -0.000003072 9 1 -0.000025557 0.000000045 0.000010027 10 1 -0.000000868 -0.000000144 -0.000009637 11 6 0.000295207 0.000000741 0.000002988 12 1 -0.000005874 -0.000001099 0.000051633 13 1 0.000055718 -0.000001081 -0.000051600 14 6 0.000295834 -0.000001734 0.000002009 15 1 0.000055822 0.000000932 -0.000051757 16 1 -0.000005764 0.000001080 0.000051466 ------------------------------------------------------------------- Cartesian Forces: Max 0.000295834 RMS 0.000079953 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 = 0.0005560272 Magnitude of analytic gradient = 0.0005539308 Magnitude of difference = 0.0000076860 Angle between gradients (degrees)= 0.7634 Pt 63 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000831 at pt 120 Maximum DWI gradient std dev = 0.854678750 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 = 0.26100 NET REACTION COORDINATE UP TO THIS POINT = 10.71060 # 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 -0.836698 1.506511 0.631131 2 1 0 -0.862853 2.585915 0.600879 3 1 0 -0.206355 1.117848 1.419266 4 6 0 -1.515677 0.736379 -0.222825 5 1 0 -2.136511 1.188017 -1.002911 6 6 0 -1.518598 -0.731929 -0.222254 7 6 0 -0.840747 -1.504098 0.630758 8 1 0 -0.871208 -2.583412 0.601358 9 1 0 -2.142914 -1.181694 -1.000648 10 1 0 -0.207069 -1.117334 1.417162 11 6 0 2.249512 0.660416 -0.422618 12 1 0 1.471817 1.255142 -0.886735 13 1 0 3.022833 1.257492 0.041618 14 6 0 2.247571 -0.666964 -0.423018 15 1 0 3.019142 -1.266583 0.040858 16 1 0 1.468155 -1.259132 -0.887514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080144 0.000000 3 H 1.081456 1.804430 0.000000 4 C 1.335423 2.127310 2.134549 0.000000 5 H 2.112118 2.479609 3.097961 1.094507 0.000000 6 C 2.490757 3.480752 2.799686 1.468311 2.162738 7 C 3.010612 4.090182 2.810480 2.490758 3.405197 8 H 4.090177 5.169334 3.848419 3.480752 4.289330 9 H 3.405194 4.289326 3.859292 2.162739 2.369721 10 H 2.810488 3.848431 2.235183 2.799690 3.859293 11 C 3.369118 3.800251 3.103718 3.771251 4.455592 12 H 2.774229 3.071585 2.855303 3.104031 3.610821 13 H 3.912226 4.144398 3.513555 4.575976 5.264474 14 C 3.917645 4.615660 3.549833 4.021378 4.795561 15 H 4.786019 5.497749 4.241386 4.964471 5.804763 16 H 3.907353 4.736379 3.711502 3.650633 4.358379 6 7 8 9 10 6 C 0.000000 7 C 1.335425 0.000000 8 H 2.127308 1.080144 0.000000 9 H 1.094511 2.112124 2.479611 0.000000 10 H 2.134557 1.081464 1.804440 3.097974 0.000000 11 C 4.022117 3.917196 4.616258 4.798009 3.546826 12 H 3.651380 3.906936 4.736950 4.360898 3.708807 13 H 4.965080 4.785469 5.498128 5.806969 4.238418 14 C 3.772076 3.368820 3.801172 4.458134 3.100702 15 H 4.576699 3.911923 4.145242 5.266760 3.510688 16 H 3.105029 2.774200 3.072959 3.613670 2.852720 11 12 13 14 15 11 C 0.000000 12 H 1.083473 0.000000 13 H 1.081684 1.807622 0.000000 14 C 1.327381 2.123987 2.126134 0.000000 15 H 2.126138 3.100604 2.524077 1.081687 0.000000 16 H 2.123984 2.514277 3.100597 1.083471 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): 4.1094833 2.0176729 1.5144937 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 133.2998712432 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:\Computational lab\Y3 Transition States\cyclohexene_TS_IRC3_PM6.chk" B after Tr= 0.000407 -0.000001 -0.000057 Rot= 1.000000 0.000000 -0.000243 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714642732669E-01 A.U. after 11 cycles NFock= 10 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=1.53D-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=2.86D-05 Max=1.99D-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=9.08D-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=1.49D-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 -0.000109450 -0.000012583 -0.000041418 2 1 -0.000008578 -0.000000797 -0.000002825 3 1 -0.000009007 0.000001320 -0.000013770 4 6 -0.000174825 0.000011024 0.000044086 5 1 -0.000015252 -0.000001760 0.000015239 6 6 -0.000177471 -0.000012338 0.000048112 7 6 -0.000108054 0.000014626 -0.000043508 8 1 -0.000008703 0.000000962 -0.000002402 9 1 -0.000015039 0.000002498 0.000017839 10 1 -0.000009352 -0.000001784 -0.000016219 11 6 0.000273953 0.000218497 0.000001930 12 1 0.000272649 -0.000145405 0.000210853 13 1 -0.000228985 -0.000148988 -0.000214188 14 6 0.000275073 -0.000219457 0.000001070 15 1 -0.000229259 0.000150845 -0.000214869 16 1 0.000272301 0.000143339 0.000210071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000275073 RMS 0.000134118 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 = 0.000000514 at pt 128 Maximum DWI gradient std dev = 0.543276658 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 -0.836625 1.506514 0.631187 2 1 0 -0.862755 2.585919 0.600907 3 1 0 -0.206629 1.117856 1.419583 4 6 0 -1.515270 0.736379 -0.223006 5 1 0 -2.135790 1.188017 -1.003321 6 6 0 -1.518185 -0.731930 -0.222440 7 6 0 -0.840678 -1.504102 0.630817 8 1 0 -0.871104 -2.583417 0.601381 9 1 0 -2.142164 -1.181695 -1.001076 10 1 0 -0.207370 -1.117342 1.417496 11 6 0 2.249059 0.660416 -0.422501 12 1 0 1.470692 1.255138 -0.884007 13 1 0 3.023075 1.257484 0.039071 14 6 0 2.247118 -0.666963 -0.422901 15 1 0 3.019384 -1.266570 0.038311 16 1 0 1.467029 -1.259129 -0.884786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080145 0.000000 3 H 1.081442 1.804422 0.000000 4 C 1.335408 2.127300 2.134517 0.000000 5 H 2.112081 2.479576 3.097910 1.094492 0.000000 6 C 2.490750 3.480748 2.799665 1.468312 2.162731 7 C 3.010619 4.090189 2.810486 2.490751 3.405176 8 H 4.090185 5.169342 3.848429 3.480748 4.289313 9 H 3.405171 4.289307 3.859252 2.162729 2.369722 10 H 2.810492 3.848439 2.235199 2.799666 3.859253 11 C 3.368618 3.799778 3.103696 3.770377 4.454505 12 H 2.771770 3.069352 2.852854 3.101935 3.609079 13 H 3.912787 4.144886 3.515153 4.575677 5.263582 14 C 3.917215 4.615272 3.549817 4.020559 4.794551 15 H 4.786471 5.498108 4.242707 4.964190 5.803948 16 H 3.905608 4.734931 3.709623 3.648851 4.356934 6 7 8 9 10 6 C 0.000000 7 C 1.335407 0.000000 8 H 2.127299 1.080145 0.000000 9 H 1.094492 2.112081 2.479574 0.000000 10 H 2.134518 1.081447 1.804429 3.097913 0.000000 11 C 4.021291 3.916771 4.615865 4.796975 3.546838 12 H 3.649588 3.905192 4.735492 4.359425 3.706948 13 H 4.964796 4.785928 5.498486 5.806135 4.239768 14 C 3.771195 3.368324 3.800692 4.457020 3.100712 15 H 4.576392 3.912489 4.145725 5.265844 3.512316 16 H 3.102925 2.771746 3.070716 3.611896 2.850301 11 12 13 14 15 11 C 0.000000 12 H 1.082837 0.000000 13 H 1.081036 1.806094 0.000000 14 C 1.327381 2.123659 2.125800 0.000000 15 H 2.125800 3.099698 2.524056 1.081036 0.000000 16 H 2.123661 2.514270 3.099699 1.082838 1.806093 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): 4.1096169 2.0184546 1.5149135 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 133.3108849187 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:\Computational lab\Y3 Transition States\cyclohexene_TS_IRC3_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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714632675413E-01 A.U. after 9 cycles NFock= 8 Conv=0.58D-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 -0.000106271 0.000000232 -0.000027419 2 1 -0.000008932 0.000000043 -0.000002352 3 1 -0.000003683 0.000000150 -0.000006496 4 6 -0.000183305 0.000000417 0.000034227 5 1 -0.000020966 0.000000022 0.000007356 6 6 -0.000186677 0.000000111 0.000037227 7 6 -0.000104302 0.000000289 -0.000028674 8 1 -0.000009187 0.000000001 -0.000002082 9 1 -0.000022068 0.000000028 0.000008311 10 1 -0.000002683 -0.000000109 -0.000007315 11 6 0.000276780 0.000000638 -0.000004376 12 1 -0.000000913 -0.000000980 0.000044437 13 1 0.000047566 -0.000000978 -0.000045508 14 6 0.000277685 -0.000001650 -0.000005797 15 1 0.000047714 0.000000857 -0.000045737 16 1 -0.000000758 0.000000928 0.000044197 ------------------------------------------------------------------- Cartesian Forces: Max 0.000277685 RMS 0.000073951 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 = 0.0005138139 Magnitude of analytic gradient = 0.0005123478 Magnitude of difference = 0.0000065043 Angle between gradients (degrees)= 0.7076 Pt 64 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000688 at pt 128 Maximum DWI gradient std dev = 0.847970880 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 = 0.26104 NET REACTION COORDINATE UP TO THIS POINT = 10.97165 # 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 -0.843665 1.506526 0.629668 2 1 0 -0.869768 2.585946 0.599329 3 1 0 -0.209852 1.117945 1.415061 4 6 0 -1.527008 0.736402 -0.220785 5 1 0 -2.151553 1.188044 -0.997914 6 6 0 -1.530193 -0.731918 -0.219982 7 6 0 -0.847559 -1.504076 0.629198 8 1 0 -0.878358 -2.583405 0.600058 9 1 0 -2.158983 -1.181690 -0.994775 10 1 0 -0.209632 -1.117389 1.412207 11 6 0 2.267016 0.660377 -0.423052 12 1 0 1.471476 1.255057 -0.855916 13 1 0 3.058279 1.257441 0.009775 14 6 0 2.265148 -0.666994 -0.423566 15 1 0 3.054727 -1.266624 0.008799 16 1 0 1.467958 -1.259094 -0.856920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080162 0.000000 3 H 1.081461 1.804421 0.000000 4 C 1.335410 2.127291 2.134589 0.000000 5 H 2.112114 2.479575 3.097994 1.094516 0.000000 6 C 2.490755 3.480755 2.799761 1.468323 2.162757 7 C 3.010605 4.090192 2.810560 2.490756 3.405203 8 H 4.090186 5.169359 3.848523 3.480754 4.289332 9 H 3.405200 4.289327 3.859371 2.162760 2.369747 10 H 2.810569 3.848538 2.235336 2.799765 3.859373 11 C 3.391243 3.820012 3.118157 3.800172 4.486942 12 H 2.762260 3.061116 2.828958 3.108585 3.626430 13 H 3.958722 4.188323 3.560191 4.620551 5.306844 14 C 3.936777 4.632022 3.562608 4.048590 4.824757 15 H 4.824241 5.531065 4.280329 5.005708 5.843305 16 H 3.899000 4.729689 3.691511 3.654653 4.371409 6 7 8 9 10 6 C 0.000000 7 C 1.335412 0.000000 8 H 2.127289 1.080161 0.000000 9 H 1.094521 2.112122 2.479577 0.000000 10 H 2.134599 1.081472 1.804435 3.098011 0.000000 11 C 4.049508 3.936072 4.632737 4.827996 3.558428 12 H 3.655476 3.898244 4.730262 4.374615 3.687684 13 H 5.006437 4.823404 5.531513 5.846221 4.276198 14 C 3.801351 3.390865 3.821265 4.490449 3.114073 15 H 4.621660 3.958423 4.189589 5.310099 3.556383 16 H 3.110066 2.762278 3.062970 3.630386 2.825478 11 12 13 14 15 11 C 0.000000 12 H 1.083466 0.000000 13 H 1.081629 1.807587 0.000000 14 C 1.327372 2.123940 2.126097 0.000000 15 H 2.126103 3.100530 2.524067 1.081633 0.000000 16 H 2.123935 2.514154 3.100520 1.083462 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): 4.1182117 1.9907221 1.4980998 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 133.1321485927 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:\Computational lab\Y3 Transition States\cyclohexene_TS_IRC3_PM6.chk" B after Tr= 0.000401 -0.000001 -0.000055 Rot= 1.000000 0.000001 -0.000219 0.000001 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714181496919E-01 A.U. after 11 cycles NFock= 10 Conv=0.47D-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 -0.000106042 -0.000008546 -0.000027462 2 1 -0.000008320 -0.000000566 -0.000002085 3 1 -0.000008537 0.000000789 -0.000009140 4 6 -0.000154478 0.000007389 0.000034995 5 1 -0.000013576 -0.000001076 0.000010773 6 6 -0.000158083 -0.000009215 0.000040362 7 6 -0.000104112 0.000011081 -0.000030203 8 1 -0.000008502 0.000000761 -0.000001527 9 1 -0.000013418 0.000001978 0.000014121 10 1 -0.000008852 -0.000001358 -0.000012270 11 6 0.000251157 0.000197047 -0.000004224 12 1 0.000255164 -0.000131549 0.000179078 13 1 -0.000214609 -0.000133862 -0.000181954 14 6 0.000253250 -0.000198048 -0.000005462 15 1 -0.000215360 0.000136229 -0.000182957 16 1 0.000254318 0.000128948 0.000177954 ------------------------------------------------------------------- Cartesian Forces: Max 0.000255164 RMS 0.000121216 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 = 0.000000430 at pt 36 Maximum DWI gradient std dev = 0.579981548 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 -0.843590 1.506530 0.629711 2 1 0 -0.869673 2.585951 0.599347 3 1 0 -0.210073 1.117955 1.415335 4 6 0 -1.526648 0.736401 -0.220950 5 1 0 -2.150925 1.188043 -0.998281 6 6 0 -1.529823 -0.731919 -0.220153 7 6 0 -0.847490 -1.504081 0.629245 8 1 0 -0.878254 -2.583411 0.600069 9 1 0 -2.158317 -1.181691 -0.995167 10 1 0 -0.209890 -1.117399 1.412505 11 6 0 2.266604 0.660378 -0.422938 12 1 0 1.470476 1.255053 -0.853279 13 1 0 3.058476 1.257435 0.007320 14 6 0 2.264735 -0.666993 -0.423451 15 1 0 3.054923 -1.266611 0.006344 16 1 0 1.466956 -1.259095 -0.854284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080163 0.000000 3 H 1.081452 1.804417 0.000000 4 C 1.335400 2.127284 2.134568 0.000000 5 H 2.112089 2.479550 3.097961 1.094507 0.000000 6 C 2.490751 3.480752 2.799749 1.468324 2.162753 7 C 3.010614 4.090201 2.810571 2.490752 3.405189 8 H 4.090195 5.169369 3.848536 3.480752 4.289321 9 H 3.405182 4.289312 3.859345 2.162751 2.369747 10 H 2.810577 3.848550 2.235355 2.799750 3.859347 11 C 3.390774 3.819572 3.118101 3.799386 4.485979 12 H 2.759964 3.059037 2.826597 3.106701 3.624922 13 H 3.959234 4.188771 3.561653 4.620275 5.306025 14 C 3.936374 4.631660 3.562563 4.047852 4.823862 15 H 4.824655 5.531395 4.281543 5.005448 5.842555 16 H 3.897377 4.728346 3.689711 3.653051 4.370158 6 7 8 9 10 6 C 0.000000 7 C 1.335399 0.000000 8 H 2.127282 1.080162 0.000000 9 H 1.094507 2.112088 2.479548 0.000000 10 H 2.134570 1.081458 1.804426 3.097964 0.000000 11 C 4.048761 3.935676 4.632368 4.827068 3.558421 12 H 3.653861 3.896622 4.728906 4.373327 3.685910 13 H 5.006172 4.823829 5.531843 5.845446 4.277452 14 C 3.800555 3.390402 3.820815 4.489450 3.114060 15 H 4.621373 3.958942 4.190030 5.309247 3.557887 16 H 3.108170 2.759989 3.060877 3.628835 2.823159 11 12 13 14 15 11 C 0.000000 12 H 1.082891 0.000000 13 H 1.081046 1.806206 0.000000 14 C 1.327372 2.123644 2.125797 0.000000 15 H 2.125797 3.099712 2.524049 1.081046 0.000000 16 H 2.123646 2.514151 3.099713 1.082891 1.806204 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): 4.1183413 1.9914204 1.4984749 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 133.1421208867 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:\Computational lab\Y3 Transition States\cyclohexene_TS_IRC3_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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714173198739E-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 -0.000104954 0.000000231 -0.000016747 2 1 -0.000008666 0.000000039 -0.000001591 3 1 -0.000005274 0.000000138 -0.000004256 4 6 -0.000160455 0.000000354 0.000028151 5 1 -0.000017317 0.000000020 0.000005479 6 6 -0.000165004 0.000000115 0.000032222 7 6 -0.000102255 0.000000399 -0.000018424 8 1 -0.000009006 0.000000014 -0.000001222 9 1 -0.000018806 0.000000013 0.000006770 10 1 -0.000003920 -0.000000075 -0.000005360 11 6 0.000254192 0.000000522 -0.000009383 12 1 0.000002322 -0.000000887 0.000038307 13 1 0.000040439 -0.000000878 -0.000040071 14 6 0.000255506 -0.000001589 -0.000011433 15 1 0.000040652 0.000000788 -0.000040402 16 1 0.000002544 0.000000795 0.000037961 ------------------------------------------------------------------- Cartesian Forces: Max 0.000255506 RMS 0.000067306 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 = 0.0004673391 Magnitude of analytic gradient = 0.0004663063 Magnitude of difference = 0.0000055982 Angle between gradients (degrees)= 0.6753 Pt 65 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000535 at pt 128 Maximum DWI gradient std dev = 0.860272848 at pt 121 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 = 0.26111 NET REACTION COORDINATE UP TO THIS POINT = 11.23275 # 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 -0.851290 1.506545 0.628737 2 1 0 -0.877185 2.585980 0.598171 3 1 0 -0.215008 1.118053 1.412174 4 6 0 -1.538045 0.736424 -0.218947 5 1 0 -2.165305 1.188066 -0.993899 6 6 0 -1.541638 -0.731907 -0.217780 7 6 0 -0.854938 -1.504043 0.628117 8 1 0 -0.886134 -2.583386 0.599291 9 1 0 -2.174335 -1.181694 -0.989393 10 1 0 -0.213330 -1.117426 1.408151 11 6 0 2.284901 0.660332 -0.423830 12 1 0 1.473332 1.254963 -0.825921 13 1 0 3.092215 1.257396 -0.021826 14 6 0 2.283154 -0.667032 -0.424529 15 1 0 3.088892 -1.266653 -0.023154 16 1 0 1.470051 -1.259094 -0.827291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080178 0.000000 3 H 1.081460 1.804409 0.000000 4 C 1.335398 2.127270 2.134626 0.000000 5 H 2.112111 2.479537 3.098023 1.094525 0.000000 6 C 2.490750 3.480754 2.799830 1.468335 2.162779 7 C 3.010591 4.090194 2.810630 2.490752 3.405209 8 H 4.090185 5.169374 3.848615 3.480752 4.289333 9 H 3.405205 4.289327 3.859446 2.162782 2.369781 10 H 2.810641 3.848635 2.235484 2.799836 3.859449 11 C 3.414626 3.840754 3.135277 3.829188 4.517501 12 H 2.753760 3.053616 2.806832 3.115396 3.643127 13 H 4.004565 4.231509 3.607422 4.663644 5.347079 14 C 3.957088 4.649273 3.577823 4.075967 4.853283 15 H 4.862163 5.564045 4.320040 5.045711 5.880015 16 H 3.893251 4.725045 3.674977 3.660712 4.385449 6 7 8 9 10 6 C 0.000000 7 C 1.335400 0.000000 8 H 2.127267 1.080178 0.000000 9 H 1.094532 2.112121 2.479540 0.000000 10 H 2.134638 1.081474 1.804427 3.098045 0.000000 11 C 4.077155 3.955971 4.650155 4.857747 3.571797 12 H 3.661630 3.891939 4.725593 4.389703 3.669351 13 H 5.046615 4.860863 5.564589 5.884037 4.314074 14 C 3.830925 3.414128 3.842525 4.522516 3.129536 15 H 4.665366 4.004286 4.233444 5.351858 3.602161 16 H 3.117644 2.753868 3.056222 3.648810 2.801971 11 12 13 14 15 11 C 0.000000 12 H 1.083470 0.000000 13 H 1.081595 1.807583 0.000000 14 C 1.327365 2.123910 2.126070 0.000000 15 H 2.126080 3.100487 2.524052 1.081601 0.000000 16 H 2.123902 2.514060 3.100470 1.083463 1.807579 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): 4.1259066 1.9635777 1.4816828 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 132.9577953471 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:\Computational lab\Y3 Transition States\cyclohexene_TS_IRC3_PM6.chk" B after Tr= 0.000393 -0.000001 -0.000052 Rot= 1.000000 0.000002 -0.000199 0.000001 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.713771708714E-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=1.38D-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=1.01D-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 -0.000100146 -0.000004969 -0.000015789 2 1 -0.000007811 -0.000000375 -0.000001516 3 1 -0.000007973 0.000000359 -0.000005129 4 6 -0.000133474 0.000004188 0.000025913 5 1 -0.000011775 -0.000000497 0.000006733 6 6 -0.000138659 -0.000006683 0.000033343 7 6 -0.000097312 0.000008196 -0.000019549 8 1 -0.000008086 0.000000605 -0.000000756 9 1 -0.000011784 0.000001616 0.000011167 10 1 -0.000008152 -0.000001058 -0.000009231 11 6 0.000225029 0.000182509 -0.000007983 12 1 0.000243915 -0.000122581 0.000155303 13 1 -0.000206588 -0.000123323 -0.000157440 14 6 0.000228649 -0.000183608 -0.000009792 15 1 -0.000208101 0.000126598 -0.000158931 16 1 0.000242267 0.000119022 0.000153655 ------------------------------------------------------------------- Cartesian Forces: Max 0.000243915 RMS 0.000111094 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 = 0.575268797 at pt 163 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 -0.851210 1.506550 0.628772 2 1 0 -0.877091 2.585986 0.598183 3 1 0 -0.215189 1.118064 1.412419 4 6 0 -1.537713 0.736423 -0.219102 5 1 0 -2.164740 1.188064 -0.994236 6 6 0 -1.541291 -0.731907 -0.217944 7 6 0 -0.854868 -1.504048 0.628159 8 1 0 -0.886028 -2.583392 0.599294 9 1 0 -2.173710 -1.181694 -0.989770 10 1 0 -0.213566 -1.117437 1.408432 11 6 0 2.284510 0.660333 -0.423717 12 1 0 1.472424 1.254958 -0.823321 13 1 0 3.092361 1.257394 -0.024243 14 6 0 2.282762 -0.667032 -0.424415 15 1 0 3.089036 -1.266639 -0.025571 16 1 0 1.469141 -1.259099 -0.824693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080179 0.000000 3 H 1.081456 1.804408 0.000000 4 C 1.335392 2.127265 2.134614 0.000000 5 H 2.112096 2.479520 3.098005 1.094520 0.000000 6 C 2.490749 3.480753 2.799826 1.468335 2.162777 7 C 3.010601 4.090204 2.810645 2.490751 3.405201 8 H 4.090196 5.169385 3.848632 3.480752 4.289326 9 H 3.405193 4.289315 3.859430 2.162775 2.369779 10 H 2.810653 3.848651 2.235505 2.799827 3.859434 11 C 3.414171 3.840331 3.135188 3.828452 4.516616 12 H 2.751572 3.051644 2.804515 3.113661 3.641791 13 H 4.005029 4.231917 3.608779 4.663364 5.346288 14 C 3.956696 4.648925 3.577748 4.075275 4.852458 15 H 4.862539 5.564347 4.321171 5.045445 5.879289 16 H 3.891710 4.723776 3.673219 3.659237 4.384340 6 7 8 9 10 6 C 0.000000 7 C 1.335391 0.000000 8 H 2.127262 1.080179 0.000000 9 H 1.094521 2.112096 2.479517 0.000000 10 H 2.134617 1.081464 1.804420 3.098010 0.000000 11 C 4.076449 3.955589 4.649797 4.856872 3.571781 12 H 3.660136 3.890398 4.724305 4.388538 3.667635 13 H 5.046342 4.861256 5.564890 5.883272 4.315267 14 C 3.830172 3.413683 3.842088 4.521575 3.129512 15 H 4.665070 4.004760 4.233842 5.351017 3.603582 16 H 3.115891 2.751690 3.054228 3.647410 2.799718 11 12 13 14 15 11 C 0.000000 12 H 1.082935 0.000000 13 H 1.081057 1.806302 0.000000 14 C 1.327366 2.123633 2.125795 0.000000 15 H 2.125794 3.099725 2.524036 1.081057 0.000000 16 H 2.123636 2.514060 3.099726 1.082934 1.806298 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): 4.1260273 1.9642264 1.4820328 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 132.9671024762 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:\Computational lab\Y3 Transition States\cyclohexene_TS_IRC3_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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.713764468353E-01 A.U. after 9 cycles NFock= 8 Conv=0.51D-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 -0.000100958 0.000000294 -0.000007962 2 1 -0.000008151 0.000000041 -0.000001011 3 1 -0.000006496 0.000000138 -0.000002267 4 6 -0.000137242 0.000000302 0.000021737 5 1 -0.000013784 0.000000012 0.000003664 6 6 -0.000143647 0.000000118 0.000027487 7 6 -0.000097087 0.000000504 -0.000010325 8 1 -0.000008623 0.000000026 -0.000000489 9 1 -0.000015882 0.000000003 0.000005486 10 1 -0.000004579 -0.000000043 -0.000003825 11 6 0.000228574 0.000000434 -0.000012177 12 1 0.000004237 -0.000000865 0.000033349 13 1 0.000034114 -0.000000822 -0.000035426 14 6 0.000230529 -0.000001625 -0.000015176 15 1 0.000034431 0.000000771 -0.000035909 16 1 0.000004564 0.000000711 0.000032845 ------------------------------------------------------------------- Cartesian Forces: Max 0.000230529 RMS 0.000060224 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 = 0.0004180387 Magnitude of analytic gradient = 0.0004172466 Magnitude of difference = 0.0000051480 Angle between gradients (degrees)= 0.6978 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 = 0.867586052 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 = 0.26115 NET REACTION COORDINATE UP TO THIS POINT = 11.49391 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 2 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001470 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 -11.49391 2 -0.04144 -11.23275 3 -0.04140 -10.97165 4 -0.04135 -10.71060 5 -0.04129 -10.44960 6 -0.04123 -10.18859 7 -0.04116 -9.92751 8 -0.04109 -9.66635 9 -0.04102 -9.40513 10 -0.04094 -9.14390 11 -0.04086 -8.88269 12 -0.04078 -8.62153 13 -0.04069 -8.36040 14 -0.04060 -8.09929 15 -0.04049 -7.83816 16 -0.04037 -7.57699 17 -0.04024 -7.31579 18 -0.04008 -7.05455 19 -0.03989 -6.79328 20 -0.03967 -6.53200 21 -0.03941 -6.27071 22 -0.03910 -6.00941 23 -0.03874 -5.74811 24 -0.03832 -5.48681 25 -0.03782 -5.22551 26 -0.03724 -4.96421 27 -0.03657 -4.70291 28 -0.03578 -4.44161 29 -0.03487 -4.18031 30 -0.03382 -3.91900 31 -0.03261 -3.65769 32 -0.03122 -3.39638 33 -0.02965 -3.13507 34 -0.02788 -2.87375 35 -0.02590 -2.61243 36 -0.02368 -2.35112 37 -0.02125 -2.08981 38 -0.01858 -1.82851 39 -0.01570 -1.56722 40 -0.01264 -1.30595 41 -0.00946 -1.04472 42 -0.00628 -0.78351 43 -0.00332 -0.52232 44 -0.00099 -0.26115 45 0.00000 0.00000 46 -0.00131 0.26129 47 -0.00557 0.52256 48 -0.01249 0.78384 49 -0.02126 1.04511 50 -0.03114 1.30638 51 -0.04159 1.56765 52 -0.05222 1.82893 53 -0.06274 2.09021 54 -0.07290 2.35150 55 -0.08244 2.61279 56 -0.09109 2.87409 57 -0.09858 3.13537 58 -0.10461 3.39660 59 -0.10886 3.65754 60 -0.11120 3.91546 61 -0.11226 4.16583 62 -0.11300 4.42646 63 -0.11358 4.68774 64 -0.11401 4.94906 65 -0.11432 5.21039 66 -0.11452 5.47173 67 -0.11462 5.73309 -------------------------------------------------------------------------- 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 -0.851210 1.506550 0.628772 2 1 0 -0.877091 2.585986 0.598183 3 1 0 -0.215189 1.118064 1.412419 4 6 0 -1.537713 0.736423 -0.219102 5 1 0 -2.164740 1.188064 -0.994236 6 6 0 -1.541291 -0.731907 -0.217944 7 6 0 -0.854868 -1.504048 0.628159 8 1 0 -0.886028 -2.583392 0.599294 9 1 0 -2.173710 -1.181694 -0.989770 10 1 0 -0.213566 -1.117437 1.408432 11 6 0 2.284510 0.660333 -0.423717 12 1 0 1.472424 1.254958 -0.823321 13 1 0 3.092361 1.257394 -0.024243 14 6 0 2.282762 -0.667032 -0.424415 15 1 0 3.089036 -1.266639 -0.025571 16 1 0 1.469141 -1.259099 -0.824693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080179 0.000000 3 H 1.081456 1.804408 0.000000 4 C 1.335392 2.127265 2.134614 0.000000 5 H 2.112096 2.479520 3.098005 1.094520 0.000000 6 C 2.490749 3.480753 2.799826 1.468335 2.162777 7 C 3.010601 4.090204 2.810645 2.490751 3.405201 8 H 4.090196 5.169385 3.848632 3.480752 4.289326 9 H 3.405193 4.289315 3.859430 2.162775 2.369779 10 H 2.810653 3.848651 2.235505 2.799827 3.859434 11 C 3.414171 3.840331 3.135188 3.828452 4.516616 12 H 2.751572 3.051644 2.804515 3.113661 3.641791 13 H 4.005029 4.231917 3.608779 4.663364 5.346288 14 C 3.956696 4.648925 3.577748 4.075275 4.852458 15 H 4.862539 5.564347 4.321171 5.045445 5.879289 16 H 3.891710 4.723776 3.673219 3.659237 4.384340 6 7 8 9 10 6 C 0.000000 7 C 1.335391 0.000000 8 H 2.127262 1.080179 0.000000 9 H 1.094521 2.112096 2.479517 0.000000 10 H 2.134617 1.081464 1.804420 3.098010 0.000000 11 C 4.076449 3.955589 4.649797 4.856872 3.571781 12 H 3.660136 3.890398 4.724305 4.388538 3.667635 13 H 5.046342 4.861256 5.564890 5.883272 4.315267 14 C 3.830172 3.413683 3.842088 4.521575 3.129512 15 H 4.665070 4.004760 4.233842 5.351017 3.603582 16 H 3.115891 2.751690 3.054228 3.647410 2.799718 11 12 13 14 15 11 C 0.000000 12 H 1.082935 0.000000 13 H 1.081057 1.806302 0.000000 14 C 1.327366 2.123633 2.125795 0.000000 15 H 2.125794 3.099725 2.524036 1.081057 0.000000 16 H 2.123636 2.514060 3.099726 1.082934 1.806298 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): 4.1260273 1.9642264 1.4820328 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.03532 -0.98182 -0.94047 -0.80943 -0.75226 Alpha occ. eigenvalues -- -0.67607 -0.62069 -0.58440 -0.55038 -0.52669 Alpha occ. eigenvalues -- -0.52076 -0.45567 -0.43938 -0.43829 -0.43670 Alpha occ. eigenvalues -- -0.38750 -0.35091 Alpha virt. eigenvalues -- 0.01104 0.04679 0.07396 0.16149 0.19006 Alpha virt. eigenvalues -- 0.20563 0.21364 0.21535 0.21586 0.21613 Alpha virt. eigenvalues -- 0.23047 0.23257 0.23402 0.23631 0.24367 Alpha virt. eigenvalues -- 0.24369 0.24551 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.324435 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.852577 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.845166 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.114547 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862933 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.114546 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 C 4.324457 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.852575 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.862932 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.845140 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.288556 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851816 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 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 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 0.859954 0.000000 0.000000 0.000000 14 C 0.000000 4.288604 0.000000 0.000000 15 H 0.000000 0.000000 0.859951 0.000000 16 H 0.000000 0.000000 0.000000 0.851812 Mulliken charges: 1 1 C -0.324435 2 H 0.147423 3 H 0.154834 4 C -0.114547 5 H 0.137067 6 C -0.114546 7 C -0.324457 8 H 0.147425 9 H 0.137068 10 H 0.154860 11 C -0.288556 12 H 0.148184 13 H 0.140046 14 C -0.288604 15 H 0.140049 16 H 0.148188 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.022178 4 C 0.022520 6 C 0.022522 7 C -0.022171 11 C -0.000326 14 C -0.000367 APT charges: 1 1 C -0.324435 2 H 0.147423 3 H 0.154834 4 C -0.114547 5 H 0.137067 6 C -0.114546 7 C -0.324457 8 H 0.147425 9 H 0.137068 10 H 0.154860 11 C -0.288556 12 H 0.148184 13 H 0.140046 14 C -0.288604 15 H 0.140049 16 H 0.148188 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.022178 4 C 0.022520 6 C 0.022522 7 C -0.022171 11 C -0.000326 14 C -0.000367 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0868 Y= 0.0002 Z= -0.0384 Tot= 0.0949 N-N= 1.329671024762D+02 E-N=-2.239822968934D+02 KE=-2.079569337495D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 22.007 0.037 52.733 15.583 -0.010 24.007 This type of calculation cannot be archived. I take a simple view of life: keep your eyes open and get on with it. -- Laurence Olivier Job cpu time: 0 days 0 hours 8 minutes 11.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 17 10:48:35 2017.