Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7760. 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 22-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exe rcise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_TS_IRC.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,recorrect=never,calcall) pm6 geom=connectivity in tegral=grid=ultrafine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1,131=1/1,23; 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=1,131=1/23(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=1,131=1/23(-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 0.81393 0.70605 1.46665 C 1.10315 1.36644 0.2867 C 2.08256 0.77849 -0.70787 C 2.08291 -0.77918 -0.7069 C 1.10258 -1.36635 0.28723 C 0.81351 -0.70539 1.46691 H 0.3709 1.24596 2.29969 H 0.96452 2.44541 0.2379 H 1.88186 1.17076 -1.71393 H 1.88373 -1.17278 -1.71273 H 0.96348 -2.44526 0.23881 H 0.37002 -1.24473 2.30008 C -0.75577 -0.69159 -0.88999 O -1.79728 -1.14413 -0.08343 C -2.58744 -0.00005 0.20776 C -0.75584 0.6918 -0.88988 H -3.49488 0.00009 -0.42194 H -2.85523 -0.00027 1.26804 O -1.79728 1.14399 -0.08303 H 3.08786 -1.13982 -0.44768 H 3.0877 1.13992 -0.45052 H -0.45047 -1.34599 -1.69497 H -0.45062 1.34649 -1.69464 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= Never DWI Weight Power = 2 DWI will use Hessian update vectors when possible. 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 0.813934 0.706048 1.466645 2 6 0 1.103150 1.366443 0.286696 3 6 0 2.082558 0.778485 -0.707873 4 6 0 2.082908 -0.779177 -0.706899 5 6 0 1.102581 -1.366345 0.287231 6 6 0 0.813509 -0.705392 1.466909 7 1 0 0.370901 1.245962 2.299685 8 1 0 0.964523 2.445408 0.237904 9 1 0 1.881856 1.170764 -1.713934 10 1 0 1.883729 -1.172780 -1.712732 11 1 0 0.963481 -2.445263 0.238813 12 1 0 0.370019 -1.244725 2.300081 13 6 0 -0.755767 -0.691593 -0.889990 14 8 0 -1.797281 -1.144132 -0.083431 15 6 0 -2.587437 -0.000047 0.207757 16 6 0 -0.755840 0.691800 -0.889876 17 1 0 -3.494881 0.000091 -0.421940 18 1 0 -2.855233 -0.000272 1.268036 19 8 0 -1.797275 1.143992 -0.083033 20 1 0 3.087865 -1.139820 -0.447677 21 1 0 3.087704 1.139924 -0.450515 22 1 0 -0.450467 -1.345986 -1.694972 23 1 0 -0.450621 1.346491 -1.694639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382768 0.000000 3 C 2.518568 1.514629 0.000000 4 C 2.922410 2.559461 1.557662 0.000000 5 C 2.401905 2.732788 2.559469 1.514629 0.000000 6 C 1.411440 2.401936 2.922679 2.518384 1.382773 7 H 1.087079 2.145420 3.491949 4.008953 3.377791 8 H 2.134913 1.088928 2.218812 3.541382 3.814571 9 H 3.387108 2.155735 1.098327 2.203817 3.323981 10 H 3.844853 3.324856 2.203794 1.098315 2.155809 11 H 3.385365 3.814565 3.541341 2.218858 1.088925 12 H 2.167300 3.377780 4.009234 3.491798 2.145461 13 C 3.157703 3.012586 3.201622 2.845921 2.300999 14 O 3.555889 3.853892 4.374875 3.946869 2.931888 15 C 3.694955 3.936237 4.822172 4.822423 3.935647 16 C 2.831534 2.301154 2.845548 3.202459 3.012519 17 H 4.757207 4.848811 5.638748 5.639166 4.848374 18 H 3.741807 4.301132 5.375171 5.375156 4.300282 19 O 3.067851 2.932345 3.946787 4.375341 3.853317 20 H 3.498945 3.280206 2.181339 1.098726 2.129027 21 H 3.005625 2.129142 1.098722 2.181352 3.281214 22 H 3.975597 3.701082 3.450211 2.777688 2.518234 23 H 3.464532 2.517993 2.777289 3.451502 3.701314 6 7 8 9 10 6 C 0.000000 7 H 2.167303 0.000000 8 H 3.385380 2.458048 0.000000 9 H 3.844358 4.289263 2.505172 0.000000 10 H 3.387320 4.923256 4.212031 2.343545 0.000000 11 H 2.134915 4.268898 4.890671 4.210972 2.504915 12 H 1.087078 2.490687 4.268851 4.922657 4.289424 13 C 2.831570 3.898401 3.751309 3.332313 2.806312 14 O 3.067943 4.011584 4.540442 4.642557 4.025578 15 C 3.694511 3.831509 4.312491 5.003826 5.005488 16 C 3.157442 3.427819 2.703087 2.804624 3.334828 17 H 4.756856 4.889142 5.128475 5.652347 5.654309 18 H 3.741178 3.609064 4.651135 5.718696 5.719923 19 O 3.555100 3.223155 3.069888 4.024495 4.644690 20 H 3.004507 4.541128 4.222850 2.897700 1.746824 21 H 3.500524 3.867281 2.585751 1.746782 2.896782 22 H 3.464894 4.832197 4.484738 3.431344 2.340681 23 H 3.975379 4.079170 2.635332 2.339167 3.434566 11 12 13 14 15 11 H 0.000000 12 H 2.458112 0.000000 13 C 2.702844 3.427813 0.000000 14 O 3.068972 3.223110 1.392868 0.000000 15 C 4.311504 3.830612 2.244616 1.420587 0.000000 16 C 3.751156 3.897886 1.383393 2.259557 2.244593 17 H 5.127703 4.888396 2.863607 2.075013 1.104524 18 H 4.649716 3.607774 3.089136 2.062557 1.093575 19 O 4.539616 4.010282 2.259489 2.288124 1.420472 20 H 2.586205 3.866247 3.894876 4.898709 5.825610 21 H 4.223868 4.542922 4.280171 5.405066 5.825812 22 H 2.635751 4.079694 1.081404 2.109909 3.162052 23 H 4.485011 4.831732 2.212320 3.257712 3.162002 16 17 18 19 20 16 C 0.000000 17 H 2.863524 0.000000 18 H 3.089174 1.806978 0.000000 19 O 1.392860 2.074906 2.062523 0.000000 20 H 4.280706 6.680764 6.289885 5.404938 0.000000 21 H 3.894443 6.680603 6.290625 4.898783 2.279746 22 H 2.212240 3.563845 4.046389 3.257642 3.757398 23 H 1.081398 3.563716 4.046402 2.109919 4.500838 21 22 23 21 H 0.000000 22 H 4.499675 0.000000 23 H 3.756362 2.692477 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9533724 0.9990283 0.9274157 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.7301603433 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.248717788736E-03 A.U. after 15 cycles NFock= 14 Conv=0.96D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.25D-02 Max=1.10D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.23D-03 Max=4.11D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.42D-04 Max=8.58D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.43D-04 Max=2.46D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.42D-05 Max=5.47D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.69D-06 Max=8.46D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.72D-06 Max=1.98D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=4.01D-07 Max=3.99D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 35 RMS=8.73D-08 Max=7.04D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 4 RMS=1.20D-08 Max=1.03D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.53D-09 Max=1.29D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 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 -- -1.19155 -1.07862 -1.07356 -0.96822 -0.95484 Alpha occ. eigenvalues -- -0.93971 -0.87731 -0.80075 -0.79026 -0.75942 Alpha occ. eigenvalues -- -0.65982 -0.63281 -0.62651 -0.59759 -0.57933 Alpha occ. eigenvalues -- -0.57736 -0.56676 -0.52416 -0.50157 -0.49721 Alpha occ. eigenvalues -- -0.49022 -0.48649 -0.46309 -0.45045 -0.44425 Alpha occ. eigenvalues -- -0.42611 -0.42080 -0.38940 -0.30684 -0.30378 Alpha virt. eigenvalues -- 0.01503 0.01661 0.06825 0.08760 0.08890 Alpha virt. eigenvalues -- 0.11874 0.14388 0.15154 0.16539 0.17383 Alpha virt. eigenvalues -- 0.17505 0.18336 0.18847 0.18910 0.19382 Alpha virt. eigenvalues -- 0.20345 0.20584 0.20625 0.21641 0.22076 Alpha virt. eigenvalues -- 0.22363 0.23137 0.23432 0.23886 0.24385 Alpha virt. eigenvalues -- 0.24446 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.161668 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.105465 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.257443 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.257459 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.105429 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.161712 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.856730 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.869340 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.872915 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.872912 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.869329 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856725 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 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 H 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 C 4.011126 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.404442 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.796910 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.011186 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.890633 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867529 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.404423 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.860043 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.860062 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.823262 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.823256 Mulliken charges: 1 1 C -0.161668 2 C -0.105465 3 C -0.257443 4 C -0.257459 5 C -0.105429 6 C -0.161712 7 H 0.143270 8 H 0.130660 9 H 0.127085 10 H 0.127088 11 H 0.130671 12 H 0.143275 13 C -0.011126 14 O -0.404442 15 C 0.203090 16 C -0.011186 17 H 0.109367 18 H 0.132471 19 O -0.404423 20 H 0.139957 21 H 0.139938 22 H 0.176738 23 H 0.176744 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.018398 2 C 0.025195 3 C 0.009581 4 C 0.009587 5 C 0.025242 6 C -0.018438 13 C 0.165612 14 O -0.404442 15 C 0.444928 16 C 0.165558 19 O -0.404423 APT charges: 1 1 C -0.161668 2 C -0.105465 3 C -0.257443 4 C -0.257459 5 C -0.105429 6 C -0.161712 7 H 0.143270 8 H 0.130660 9 H 0.127085 10 H 0.127088 11 H 0.130671 12 H 0.143275 13 C -0.011126 14 O -0.404442 15 C 0.203090 16 C -0.011186 17 H 0.109367 18 H 0.132471 19 O -0.404423 20 H 0.139957 21 H 0.139938 22 H 0.176738 23 H 0.176744 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.018398 2 C 0.025195 3 C 0.009581 4 C 0.009587 5 C 0.025242 6 C -0.018438 13 C 0.165612 14 O -0.404442 15 C 0.444928 16 C 0.165558 19 O -0.404423 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4840 Y= 0.0003 Z= -1.5965 Tot= 1.6683 N-N= 3.777301603433D+02 E-N=-6.792056608633D+02 KE=-3.749757541173D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 49.001 0.004 82.038 -5.398 -0.001 65.733 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 -0.003426050 0.023636273 -0.019064095 2 6 0.018441979 -0.001691748 0.023331150 3 6 -0.012665073 -0.008133240 0.002817280 4 6 -0.012683941 0.008140078 0.002784134 5 6 0.018450484 0.001686144 0.023343947 6 6 -0.003440789 -0.023633523 -0.019050287 7 1 0.000783970 -0.000472572 0.001159857 8 1 -0.002633539 -0.001330724 -0.004187939 9 1 -0.000487572 -0.000532415 -0.003832536 10 1 -0.000487955 0.000525612 -0.003831591 11 1 -0.002636765 0.001331399 -0.004196046 12 1 0.000782137 0.000472147 0.001156186 13 6 0.001101483 0.013796453 -0.024133474 14 8 0.004370853 -0.028294458 -0.000946793 15 6 -0.031709343 -0.000048990 0.018649932 16 6 0.001094977 -0.013801694 -0.024123981 17 1 0.000881525 -0.000005358 -0.003360130 18 1 0.003784392 0.000001263 0.005132274 19 8 0.004394900 0.028361758 -0.000939346 20 1 0.004599549 -0.001508606 0.002239283 21 1 0.004596750 0.001511200 0.002237460 22 1 0.003447707 -0.004903033 0.012408624 23 1 0.003440320 0.004894036 0.012406089 ------------------------------------------------------------------- Cartesian Forces: Max 0.031709343 RMS 0.011568748 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** WARNING: TS HAS MORE THAN 1 IMAGINARY FREQUENCY! Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2740 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 0.847215 0.702922 1.455424 2 6 0 1.122473 1.361989 0.264211 3 6 0 2.115972 0.778443 -0.720635 4 6 0 2.116316 -0.779136 -0.719660 5 6 0 1.121904 -1.361890 0.264737 6 6 0 0.846794 -0.702270 1.455686 7 1 0 0.414558 1.248262 2.290292 8 1 0 0.987154 2.441758 0.220008 9 1 0 1.923735 1.171119 -1.728238 10 1 0 1.925591 -1.173136 -1.727020 11 1 0 0.986125 -2.441615 0.220917 12 1 0 0.413689 -1.247037 2.290696 13 6 0 -0.705594 -0.695225 -0.888399 14 8 0 -1.760412 -1.143950 -0.095218 15 6 0 -2.550629 -0.000048 0.193654 16 6 0 -0.705671 0.695424 -0.888294 17 1 0 -3.456861 0.000091 -0.437556 18 1 0 -2.821126 -0.000271 1.253532 19 8 0 -1.760404 1.143808 -0.094822 20 1 0 3.118084 -1.140847 -0.450839 21 1 0 3.117944 1.140952 -0.453668 22 1 0 -0.422030 -1.339265 -1.712126 23 1 0 -0.422192 1.339762 -1.711809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388929 0.000000 3 C 2.520056 1.515747 0.000000 4 C 2.922004 2.557370 1.557579 0.000000 5 C 2.399300 2.723879 2.557373 1.515749 0.000000 6 C 1.405193 2.399328 2.922277 2.519867 1.388937 7 H 1.087011 2.149205 3.490161 4.008259 3.378773 8 H 2.137612 1.089113 2.219382 3.540077 3.806297 9 H 3.393200 2.155993 1.098368 2.204044 3.321297 10 H 3.848433 3.322177 2.204022 1.098355 2.156069 11 H 3.381038 3.806293 3.540035 2.219426 1.089111 12 H 2.165170 3.378761 4.008547 3.490002 2.149248 13 C 3.139990 2.983700 3.187644 2.828195 2.261396 14 O 3.551781 3.836658 4.371853 3.943607 2.912870 15 C 3.692096 3.918136 4.818624 4.818869 3.917546 16 C 2.811499 2.261567 2.827839 3.188476 2.983631 17 H 4.754200 4.828823 5.634042 5.634454 4.828384 18 H 3.740584 4.287946 5.373888 5.373868 4.287098 19 O 3.065504 2.913328 3.943529 4.372310 3.836079 20 H 3.491442 3.279931 2.181901 1.098471 2.132051 21 H 2.998785 2.132162 1.098468 2.181914 3.280930 22 H 3.976793 3.686213 3.450970 2.782432 2.508432 23 H 3.471070 2.508214 2.782046 3.452261 3.686446 6 7 8 9 10 6 C 0.000000 7 H 2.165172 0.000000 8 H 3.381053 2.457311 0.000000 9 H 3.847956 4.293268 2.507462 0.000000 10 H 3.393396 4.928000 4.211774 2.344256 0.000000 11 H 2.137613 4.268981 4.883373 4.210720 2.507208 12 H 1.087010 2.495299 4.268936 4.927427 4.293407 13 C 2.811528 3.890496 3.732911 3.331957 2.802644 14 O 3.065600 4.017939 4.528332 4.647498 4.031159 15 C 3.691655 3.840117 4.298723 5.008516 5.010156 16 C 3.139736 3.415253 2.672765 2.800994 3.334444 17 H 4.753853 4.897649 5.113061 5.655791 5.657735 18 H 3.739961 3.619856 4.640547 5.725104 5.726310 19 O 3.550994 3.229572 3.054974 4.030096 4.649608 20 H 2.997657 4.531081 4.222080 2.898863 1.746917 21 H 3.493026 3.853457 2.585768 1.746875 2.897953 22 H 3.471413 4.838856 4.473821 3.435825 2.353538 23 H 3.976587 4.089662 2.632977 2.352038 3.439036 11 12 13 14 15 11 H 0.000000 12 H 2.457374 0.000000 13 C 2.672522 3.415250 0.000000 14 O 3.054069 3.229540 1.393963 0.000000 15 C 4.297746 3.839238 2.249059 1.420001 0.000000 16 C 3.732766 3.890000 1.390649 2.263790 2.249036 17 H 5.112303 4.896922 2.873360 2.074600 1.104393 18 H 4.639140 3.618586 3.089710 2.062097 1.093851 19 O 4.527513 4.016654 2.263721 2.287758 1.419887 20 H 2.586214 3.852407 3.874345 4.891441 5.818169 21 H 4.223092 4.532882 4.263798 5.398853 5.818386 22 H 2.633387 4.090173 1.083385 2.108034 3.155382 23 H 4.474103 4.838416 2.213479 3.251619 3.155332 16 17 18 19 20 16 C 0.000000 17 H 2.873273 0.000000 18 H 3.089751 1.806637 0.000000 19 O 1.393954 2.074493 2.062064 0.000000 20 H 4.264313 6.673216 6.283312 5.398707 0.000000 21 H 3.873942 6.673071 6.284065 4.891528 2.281801 22 H 2.213394 3.553675 4.042734 3.251549 3.763325 23 H 1.083378 3.553541 4.042749 2.108046 4.503001 21 22 23 21 H 0.000000 22 H 4.501844 0.000000 23 H 3.762313 2.679026 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9602097 1.0041267 0.9314456 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.0972989368 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_TS_IRC.chk" B after Tr= 0.065699 -0.000003 -0.022257 Rot= 1.000000 0.000000 0.000022 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = 0.331630348620E-02 A.U. after 15 cycles NFock= 14 Conv=0.38D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.25D-02 Max=1.10D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.22D-03 Max=4.03D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.75D-04 Max=9.05D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.59D-04 Max=2.62D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.71D-05 Max=5.90D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=7.58D-06 Max=8.32D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.88D-06 Max=2.10D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 66 RMS=4.50D-07 Max=4.90D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 43 RMS=1.05D-07 Max=1.00D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 4 RMS=1.47D-08 Max=1.26D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.93D-09 Max=1.80D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 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 -0.003933614 0.021926143 -0.018190010 2 6 0.014769410 -0.002494121 0.020091158 3 6 -0.012759732 -0.008101773 0.002768596 4 6 -0.012779769 0.008108859 0.002735740 5 6 0.014777751 0.002488895 0.020101584 6 6 -0.003947287 -0.021923208 -0.018176874 7 1 0.000995346 -0.000438142 0.001191562 8 1 -0.002752232 -0.001358684 -0.004237019 9 1 -0.000385717 -0.000528570 -0.003836236 10 1 -0.000386388 0.000521817 -0.003835117 11 1 -0.002755185 0.001359341 -0.004245034 12 1 0.000993825 0.000437549 0.001187969 13 6 0.004923025 0.011650276 -0.021256241 14 8 0.004803146 -0.028170707 -0.001056356 15 6 -0.031356838 -0.000048871 0.018111957 16 6 0.004915449 -0.011656397 -0.021248855 17 1 0.000941174 -0.000005325 -0.003428293 18 1 0.003767379 0.000001299 0.005078171 19 8 0.004827879 0.028238187 -0.001049338 20 1 0.004518168 -0.001509004 0.002351748 21 1 0.004515640 0.001511628 0.002350081 22 1 0.003158067 -0.004624131 0.012296790 23 1 0.003150503 0.004614940 0.012294017 ------------------------------------------------------------------- Cartesian Forces: Max 0.031356838 RMS 0.010849122 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 = 0.000029926 at pt -1 Maximum DWI gradient std dev = 0.018389894 at pt -1 Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14574 NET REACTION COORDINATE UP TO THIS POINT = 0.14574 # 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 0.845787 0.715507 1.446003 2 6 0 1.143601 1.365456 0.282551 3 6 0 2.111214 0.774882 -0.719072 4 6 0 2.111553 -0.775573 -0.718113 5 6 0 1.143037 -1.365364 0.283092 6 6 0 0.845356 -0.714854 1.446272 7 1 0 0.412506 1.242739 2.292719 8 1 0 0.976746 2.438329 0.197552 9 1 0 1.919003 1.163923 -1.734844 10 1 0 1.920837 -1.165956 -1.733638 11 1 0 0.975684 -2.438181 0.198413 12 1 0 0.411612 -1.241513 2.293101 13 6 0 -0.717213 -0.684445 -0.907935 14 8 0 -1.760055 -1.153804 -0.095687 15 6 0 -2.565623 -0.000070 0.204960 16 6 0 -0.717292 0.684644 -0.907819 17 1 0 -3.453894 0.000057 -0.448415 18 1 0 -2.798331 -0.000265 1.276121 19 8 0 -1.760042 1.153685 -0.095288 20 1 0 3.125537 -1.141108 -0.448475 21 1 0 3.125381 1.141213 -0.451265 22 1 0 -0.381034 -1.387431 -1.645868 23 1 0 -0.381236 1.387882 -1.645560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365558 0.000000 3 C 2.508463 1.512713 0.000000 4 C 2.916999 2.553873 1.550455 0.000000 5 C 2.402238 2.730820 2.553889 1.512709 0.000000 6 C 1.430361 2.402267 2.917263 2.508287 1.365564 7 H 1.087489 2.142507 3.489325 4.003181 3.372607 8 H 2.131641 1.089092 2.212301 3.529220 3.808286 9 H 3.386837 2.170656 1.104577 2.198286 3.327383 10 H 3.847825 3.328237 2.198280 1.104564 2.170699 11 H 3.393980 3.808271 3.529161 2.212348 1.089089 12 H 2.176238 3.372597 4.003459 3.489171 2.142535 13 C 3.153389 3.013633 3.188308 2.836592 2.311434 14 O 3.558307 3.862765 4.369801 3.939521 2.935332 15 C 3.699994 3.953356 4.829823 4.830057 3.952758 16 C 2.825712 2.311582 2.836233 3.189136 3.013574 17 H 4.752678 4.851350 5.625304 5.625704 4.850903 18 H 3.717631 4.288497 5.355864 5.355841 4.287655 19 O 3.059072 2.935771 3.939444 4.370262 3.862207 20 H 3.497618 3.278008 2.184741 1.111074 2.125038 21 H 2.996231 2.125140 1.111060 2.184748 3.279008 22 H 3.935366 3.690759 3.427221 2.729118 2.458488 23 H 3.393440 2.458301 2.728819 3.428511 3.690998 6 7 8 9 10 6 C 0.000000 7 H 2.176236 0.000000 8 H 3.393983 2.477403 0.000000 9 H 3.847339 4.300816 2.499224 0.000000 10 H 3.387031 4.928329 4.196626 2.329879 0.000000 11 H 2.131664 4.272289 4.876510 4.195532 2.498938 12 H 1.087485 2.484252 4.272228 4.927747 4.300941 13 C 2.825746 3.903139 3.720661 3.324137 2.805878 14 O 3.059164 4.020936 4.525426 4.646952 4.028895 15 C 3.699534 3.843509 4.300490 5.022907 5.024518 16 C 3.153127 3.439674 2.677129 2.804235 3.326624 17 H 4.752315 4.899707 5.098335 5.646018 5.647931 18 H 3.716994 3.589987 4.621823 5.716160 5.717345 19 O 3.557519 3.229624 3.037445 4.027856 4.649064 20 H 2.995160 4.534028 4.224574 2.902350 1.761693 21 H 3.499163 3.859980 2.592317 1.761658 2.901454 22 H 3.393777 4.802080 4.458498 3.436203 2.314166 23 H 3.935155 4.020091 2.518852 2.312840 3.439387 11 12 13 14 15 11 H 0.000000 12 H 2.477480 0.000000 13 C 2.676845 3.439651 0.000000 14 O 3.036509 3.229572 1.402698 0.000000 15 C 4.299452 3.842582 2.263520 1.438899 0.000000 16 C 3.720478 3.902614 1.369090 2.264245 2.263501 17 H 5.097505 4.898933 2.858168 2.079640 1.102690 18 H 4.620398 3.588687 3.093420 2.071358 1.096147 19 O 4.524595 4.019633 2.264202 2.307489 1.438839 20 H 2.592823 3.858978 3.896970 4.898330 5.841083 21 H 4.225558 4.535799 4.278681 5.409346 5.841292 22 H 2.519153 4.020579 1.073197 2.087904 3.181630 23 H 4.458724 4.801601 2.225199 3.280764 3.181569 16 17 18 19 20 16 C 0.000000 17 H 2.858094 0.000000 18 H 3.093447 1.844936 0.000000 19 O 1.402688 2.079590 2.071329 0.000000 20 H 4.279218 6.677663 6.274390 5.409224 0.000000 21 H 3.896542 6.677508 6.275125 4.898391 2.282323 22 H 2.225148 3.577917 4.038016 3.280737 3.713551 23 H 1.073190 3.577771 4.038009 2.087893 4.486230 21 22 23 21 H 0.000000 22 H 4.485094 0.000000 23 H 3.712621 2.775313 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9516569 1.0005974 0.9267185 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.6971500991 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_TS_IRC.chk" B after Tr= 0.001009 -0.000001 0.001096 Rot= 1.000000 0.000000 -0.000022 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.940748194739E-02 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=1.06D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.13D-03 Max=3.94D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.97D-04 Max=7.33D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.28D-04 Max=2.19D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.88D-05 Max=4.59D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.37D-06 Max=7.83D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.43D-06 Max=1.72D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=3.06D-07 Max=3.09D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 32 RMS=6.31D-08 Max=5.36D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=8.78D-09 Max=7.18D-08 NDo= 72 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 -0.003619837 0.009430061 -0.007452217 2 6 0.021204590 0.006121507 0.014120408 3 6 -0.005808187 -0.003846201 0.001443753 4 6 -0.005816387 0.003849191 0.001424620 5 6 0.021210097 -0.006129968 0.014138795 6 6 -0.003627847 -0.009427208 -0.007447982 7 1 -0.000089539 -0.000532038 0.000049169 8 1 -0.001216566 -0.000565152 -0.002210768 9 1 -0.000333824 -0.000695129 -0.000091393 10 1 -0.000338097 0.000695333 -0.000092756 11 1 -0.001219326 0.000566937 -0.002214975 12 1 -0.000092172 0.000531926 0.000047499 13 6 -0.009265815 0.007016955 -0.018980061 14 8 0.000987862 -0.013334377 -0.001298223 15 6 -0.014025570 -0.000022803 0.012786911 16 6 -0.009270397 -0.007020048 -0.018968953 17 1 0.000275017 -0.000003267 -0.000405515 18 1 0.001987737 0.000000452 0.001448482 19 8 0.000992586 0.013368203 -0.001294964 20 1 -0.000162551 0.000319407 0.000126252 21 1 -0.000163132 -0.000320062 0.000133049 22 1 0.004197409 -0.003659264 0.007371206 23 1 0.004193948 0.003655545 0.007367662 ------------------------------------------------------------------- Cartesian Forces: Max 0.021210097 RMS 0.007317834 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 = 0.000062664 at pt 62 Maximum DWI gradient std dev = 0.042345074 at pt 42 Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27157 NET REACTION COORDINATE UP TO THIS POINT = 0.41731 # 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 0.843737 0.719935 1.442478 2 6 0 1.156614 1.369787 0.290629 3 6 0 2.108393 0.772998 -0.718205 4 6 0 2.108728 -0.773688 -0.717257 5 6 0 1.156053 -1.369699 0.291181 6 6 0 0.843302 -0.719280 1.442748 7 1 0 0.409776 1.239853 2.292636 8 1 0 0.971642 2.437390 0.185827 9 1 0 1.915587 1.160116 -1.734740 10 1 0 1.917392 -1.162143 -1.733547 11 1 0 0.970561 -2.437234 0.186665 12 1 0 0.408862 -1.238625 2.293006 13 6 0 -0.724206 -0.680682 -0.918712 14 8 0 -1.760147 -1.158388 -0.096418 15 6 0 -2.571786 -0.000080 0.211883 16 6 0 -0.724287 0.680881 -0.918591 17 1 0 -3.453937 0.000037 -0.447632 18 1 0 -2.786992 -0.000264 1.285492 19 8 0 -1.760134 1.158281 -0.096018 20 1 0 3.125000 -1.138319 -0.449765 21 1 0 3.124839 1.138416 -0.452508 22 1 0 -0.350334 -1.413664 -1.603825 23 1 0 -0.350560 1.414090 -1.603535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359027 0.000000 3 C 2.504140 1.509896 0.000000 4 C 2.914715 2.552811 1.546687 0.000000 5 C 2.406158 2.739487 2.552835 1.509889 0.000000 6 C 1.439215 2.406189 2.914973 2.503974 1.359031 7 H 1.086925 2.140720 3.488326 4.000030 3.372316 8 H 2.131943 1.088564 2.208998 3.524138 3.813008 9 H 3.381913 2.173044 1.104707 2.193667 3.328846 10 H 3.844748 3.329676 2.193667 1.104695 2.173072 11 H 3.400128 3.812983 3.524067 2.209046 1.088559 12 H 2.179099 3.372309 4.000304 3.488179 2.140743 13 C 3.161549 3.033878 3.190143 2.841611 2.339650 14 O 3.560409 3.879301 4.368349 3.937211 2.949425 15 C 3.701160 3.972871 4.833921 4.834147 3.972270 16 C 2.834584 2.339785 2.841253 3.190969 3.033827 17 H 4.749818 4.866048 5.622295 5.622685 4.865597 18 H 3.704797 4.291715 5.345795 5.345770 4.290875 19 O 3.056020 2.949855 3.937138 4.368814 3.878757 20 H 3.498264 3.273121 2.181441 1.112347 2.116434 21 H 2.994916 2.116529 1.112334 2.181448 3.274116 22 H 3.906150 3.688828 3.407515 2.691200 2.421195 23 H 3.344606 2.421031 2.690959 3.408806 3.689081 6 7 8 9 10 6 C 0.000000 7 H 2.179095 0.000000 8 H 3.400130 2.487656 0.000000 9 H 3.844263 4.300417 2.492195 0.000000 10 H 3.382107 4.924697 4.187490 2.322260 0.000000 11 H 2.131973 4.274408 4.874624 4.186383 2.491899 12 H 1.086921 2.478479 4.274343 4.924117 4.300540 13 C 2.834619 3.909876 3.717295 3.320083 2.806029 14 O 3.056108 4.020909 4.524594 4.644414 4.025481 15 C 3.700690 3.841443 4.300909 5.027118 5.028698 16 C 3.161282 3.451163 2.679783 2.804408 3.322553 17 H 4.749444 4.896375 5.091926 5.642182 5.644060 18 H 3.704152 3.573731 4.612889 5.708111 5.709272 19 O 3.559623 3.228131 3.029546 4.024467 4.646511 20 H 2.993885 4.533091 4.222158 2.897696 1.762663 21 H 3.499777 3.862340 2.594429 1.762634 2.896819 22 H 3.344928 4.775074 4.447594 3.431601 2.285317 23 H 3.905946 3.973489 2.448913 2.284106 3.434747 11 12 13 14 15 11 H 0.000000 12 H 2.487739 0.000000 13 C 2.679471 3.451127 0.000000 14 O 3.028588 3.228062 1.406252 0.000000 15 C 4.299834 3.840485 2.270466 1.447579 0.000000 16 C 3.717087 3.909333 1.361563 2.265366 2.270447 17 H 5.091051 4.895569 2.852495 2.081880 1.101431 18 H 4.611447 3.572408 3.094603 2.074931 1.094966 19 O 4.523752 4.019594 2.265339 2.316670 1.447544 20 H 2.594963 3.861381 3.904578 4.897951 5.846943 21 H 4.223118 4.534832 4.282711 5.409731 5.847146 22 H 2.449145 3.973954 1.070711 2.079667 3.198416 23 H 4.447794 4.774584 2.235322 3.297875 3.198353 16 17 18 19 20 16 C 0.000000 17 H 2.852427 0.000000 18 H 3.094623 1.857023 0.000000 19 O 1.406242 2.081858 2.074906 0.000000 20 H 4.283258 6.676696 6.265615 5.409625 0.000000 21 H 3.904144 6.676542 6.266336 4.898003 2.276736 22 H 2.235286 3.601067 4.035239 3.297866 3.672277 23 H 1.070708 3.600917 4.035229 2.079650 4.463798 21 22 23 21 H 0.000000 22 H 4.462675 0.000000 23 H 3.671410 2.827754 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9459945 0.9988112 0.9241710 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.5112312828 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_TS_IRC.chk" B after Tr= 0.000561 0.000000 0.000781 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=911009. 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) = -0.146963388586E-01 A.U. after 14 cycles NFock= 13 Conv=0.46D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.08D-03 Max=3.91D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.75D-04 Max=6.62D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.19D-04 Max=2.02D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.55D-05 Max=4.07D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.47D-06 Max=7.12D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.22D-06 Max=1.36D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 64 RMS=2.36D-07 Max=2.71D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 27 RMS=4.29D-08 Max=3.40D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=6.18D-09 Max=5.47D-08 NDo= 72 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 -0.002739028 0.005458007 -0.004389812 2 6 0.020569766 0.007582860 0.012502475 3 6 -0.003371508 -0.002187133 0.001315428 4 6 -0.003376871 0.002188374 0.001299652 5 6 0.020573721 -0.007590406 0.012519891 6 6 -0.002745740 -0.005455542 -0.004387286 7 1 -0.000624481 -0.000330028 -0.000140746 8 1 -0.000185683 0.000022222 -0.000972403 9 1 -0.000566437 -0.000338573 0.000098708 10 1 -0.000569885 0.000339915 0.000096724 11 1 -0.000188021 -0.000021257 -0.000974475 12 1 -0.000627100 0.000330577 -0.000142109 13 6 -0.012706313 0.004414620 -0.016708773 14 8 -0.001098967 -0.006669744 -0.001717441 15 6 -0.006352337 -0.000011958 0.009428080 16 6 -0.012708557 -0.004414640 -0.016699139 17 1 -0.000179947 -0.000002046 0.000502569 18 1 0.001179599 -0.000000033 0.001001405 19 8 -0.001101912 0.006688226 -0.001716719 20 1 0.000046292 0.000385796 -0.000403524 21 1 0.000045414 -0.000387078 -0.000397894 22 1 0.003365038 -0.002254594 0.004943803 23 1 0.003362954 0.002252434 0.004941585 ------------------------------------------------------------------- Cartesian Forces: Max 0.020573721 RMS 0.006207820 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 = 0.000007728 at pt 17 Maximum DWI gradient std dev = 0.011786147 at pt 26 Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27209 NET REACTION COORDINATE UP TO THIS POINT = 0.68940 # 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 0.841934 0.723164 1.439929 2 6 0 1.171747 1.375654 0.299690 3 6 0 2.106629 0.771828 -0.717237 4 6 0 2.106961 -0.772517 -0.716300 5 6 0 1.171189 -1.375572 0.300255 6 6 0 0.841495 -0.722506 1.440201 7 1 0 0.402820 1.237333 2.290786 8 1 0 0.974120 2.439439 0.181495 9 1 0 1.909653 1.158015 -1.733448 10 1 0 1.911430 -1.160027 -1.732275 11 1 0 0.973020 -2.439279 0.182322 12 1 0 0.401883 -1.236099 2.291145 13 6 0 -0.734444 -0.677879 -0.930536 14 8 0 -1.761260 -1.160991 -0.097500 15 6 0 -2.574962 -0.000087 0.218244 16 6 0 -0.734526 0.678078 -0.930407 17 1 0 -3.456635 0.000023 -0.440916 18 1 0 -2.778030 -0.000265 1.293557 19 8 0 -1.761250 1.160891 -0.097100 20 1 0 3.126594 -1.134933 -0.455176 21 1 0 3.126423 1.135016 -0.457874 22 1 0 -0.323784 -1.431298 -1.569942 23 1 0 -0.324026 1.431709 -1.569664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354498 0.000000 3 C 2.501036 1.507564 0.000000 4 C 2.913189 2.553723 1.544345 0.000000 5 C 2.410799 2.751226 2.553754 1.507557 0.000000 6 C 1.445670 2.410831 2.913440 2.500880 1.354500 7 H 1.086807 2.138889 3.488246 3.998269 3.373407 8 H 2.132306 1.088423 2.207085 3.522219 3.821943 9 H 3.376305 2.173827 1.104819 2.190999 3.331717 10 H 3.840977 3.332521 2.190997 1.104809 2.173843 11 H 3.405848 3.821908 3.522142 2.207133 1.088418 12 H 2.181037 3.373401 3.998536 3.488111 2.138908 13 C 3.172852 3.060069 3.196693 2.851041 2.373406 14 O 3.562351 3.898058 4.368115 3.936618 2.967071 15 C 3.700106 3.992133 4.836142 4.836364 3.991532 16 C 2.847061 2.373527 2.850683 3.197517 3.060026 17 H 4.747442 4.884954 5.623339 5.623722 4.884500 18 H 3.694444 4.299031 5.338475 5.338449 4.298191 19 O 3.054608 2.967496 3.936550 4.368584 3.897529 20 H 3.501944 3.270214 2.178243 1.113186 2.110022 21 H 2.998360 2.110111 1.113173 2.178250 3.271200 22 H 3.880712 3.689325 3.389362 2.659176 2.394929 23 H 3.304414 2.394778 2.658977 3.390655 3.689592 6 7 8 9 10 6 C 0.000000 7 H 2.181032 0.000000 8 H 3.405852 2.494103 0.000000 9 H 3.840491 4.297825 2.486821 0.000000 10 H 3.376506 4.920189 4.182969 2.318043 0.000000 11 H 2.132339 4.276474 4.878719 4.181863 2.486520 12 H 1.086803 2.473432 4.276407 4.919603 4.297956 13 C 2.847098 3.916417 3.724712 3.317593 2.806404 14 O 3.054689 4.017352 4.530258 4.640012 4.020093 15 C 3.699628 3.833253 4.306811 5.026139 5.027693 16 C 3.172580 3.461562 2.694103 2.804799 3.320047 17 H 4.747058 4.887589 5.096051 5.639914 5.641759 18 H 3.693792 3.555830 4.611667 5.699013 5.700153 19 O 3.561567 3.223514 3.032251 4.019101 4.642094 20 H 2.997370 4.537279 4.220739 2.893534 1.763019 21 H 3.503423 3.870867 2.596675 1.762994 2.892669 22 H 3.304727 4.749186 4.442375 3.423378 2.257459 23 H 3.880511 3.933086 2.401512 2.256337 3.426485 11 12 13 14 15 11 H 0.000000 12 H 2.494188 0.000000 13 C 2.693773 3.461514 0.000000 14 O 3.031272 3.223423 1.407727 0.000000 15 C 4.305708 3.832265 2.273016 1.452413 0.000000 16 C 3.724486 3.915852 1.355957 2.264971 2.272996 17 H 5.095140 4.886749 2.847735 2.083310 1.100835 18 H 4.610207 3.554478 3.095479 2.077533 1.094319 19 O 4.529407 4.016020 2.264955 2.321882 1.452391 20 H 2.597230 3.869956 3.916948 4.900993 5.852274 21 H 4.221680 4.538987 4.291421 5.412113 5.852468 22 H 2.401698 3.933533 1.070104 2.075449 3.211507 23 H 4.442559 4.748683 2.242162 3.309834 3.211443 16 17 18 19 20 16 C 0.000000 17 H 2.847672 0.000000 18 H 3.095493 1.862498 0.000000 19 O 1.407718 2.083304 2.077512 0.000000 20 H 4.291982 6.680361 6.261799 5.412028 0.000000 21 H 3.916505 6.680205 6.262503 4.901038 2.269951 22 H 2.242138 3.624656 4.033708 3.309836 3.638083 23 H 1.070102 3.624505 4.033698 2.075428 4.442580 21 22 23 21 H 0.000000 22 H 4.441463 0.000000 23 H 3.637266 2.863007 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9394251 0.9959748 0.9210690 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.2606060949 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_TS_IRC.chk" B after Tr= 0.000477 0.000000 0.000711 Rot= 1.000000 0.000000 -0.000023 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.190168673332E-01 A.U. after 13 cycles NFock= 12 Conv=0.97D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.06D-03 Max=3.91D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.61D-04 Max=6.34D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.12D-04 Max=1.89D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.31D-05 Max=3.63D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.81D-06 Max=6.20D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.05D-06 Max=1.14D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.96D-07 Max=2.25D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 20 RMS=3.17D-08 Max=3.06D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.96D-09 Max=4.66D-08 NDo= 72 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 -0.002122891 0.003047244 -0.002374120 2 6 0.019157612 0.007783429 0.011171484 3 6 -0.001381054 -0.001002463 0.001283957 4 6 -0.001384640 0.001002360 0.001270313 5 6 0.019160172 -0.007790162 0.011186754 6 6 -0.002128793 -0.003044470 -0.002372673 7 1 -0.000849622 -0.000246502 -0.000262995 8 1 0.000702288 0.000328483 -0.000052703 9 1 -0.000739286 -0.000154986 0.000191519 10 1 -0.000741976 0.000156731 0.000189149 11 1 0.000700542 -0.000328038 -0.000053335 12 1 -0.000851947 0.000247334 -0.000264220 13 6 -0.013385192 0.001988787 -0.015005325 14 8 -0.002672839 -0.002974042 -0.002101895 15 6 -0.002660258 -0.000006536 0.007626513 16 6 -0.013386056 -0.001986786 -0.014996938 17 1 -0.000374346 -0.000001254 0.000921062 18 1 0.000877873 -0.000000243 0.000776054 19 8 -0.002679328 0.002983666 -0.002103025 20 1 0.000271671 0.000362961 -0.000767915 21 1 0.000270545 -0.000364675 -0.000763524 22 1 0.002109265 -0.001025159 0.003251638 23 1 0.002108260 0.001024323 0.003250227 ------------------------------------------------------------------- Cartesian Forces: Max 0.019160172 RMS 0.005537718 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 = 0.000005182 at pt 27 Maximum DWI gradient std dev = 0.012196418 at pt 35 Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27247 NET REACTION COORDINATE UP TO THIS POINT = 0.96186 # 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 0.840288 0.725342 1.438262 2 6 0 1.187946 1.382202 0.309225 3 6 0 2.106102 0.771279 -0.716120 4 6 0 2.106431 -0.771969 -0.715195 5 6 0 1.187389 -1.382124 0.309802 6 6 0 0.839843 -0.724682 1.438535 7 1 0 0.393509 1.235062 2.287888 8 1 0 0.984942 2.444057 0.184245 9 1 0 1.901351 1.156810 -1.731246 10 1 0 1.903103 -1.158804 -1.730100 11 1 0 0.983826 -2.443895 0.185070 12 1 0 0.392549 -1.233819 2.288235 13 6 0 -0.746278 -0.676229 -0.942846 14 8 0 -1.763417 -1.162268 -0.099011 15 6 0 -2.576489 -0.000092 0.224507 16 6 0 -0.746360 0.676430 -0.942711 17 1 0 -3.461176 0.000012 -0.430183 18 1 0 -2.769293 -0.000268 1.301350 19 8 0 -1.763411 1.162173 -0.098612 20 1 0 3.130286 -1.131549 -0.464410 21 1 0 3.130102 1.131612 -0.467068 22 1 0 -0.305440 -1.441521 -1.545778 23 1 0 -0.305691 1.441926 -1.545508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351686 0.000000 3 C 2.499152 1.505845 0.000000 4 C 2.912462 2.556071 1.543248 0.000000 5 C 2.415640 2.764326 2.556109 1.505837 0.000000 6 C 1.450024 2.415673 2.912705 2.499006 1.351687 7 H 1.086871 2.137261 3.488859 3.997597 3.375312 8 H 2.132478 1.088286 2.205866 3.522719 3.833590 9 H 3.370134 2.173309 1.105005 2.189659 3.334937 10 H 3.836418 3.335716 2.189654 1.104996 2.173320 11 H 3.411035 3.833548 3.522640 2.205914 1.088280 12 H 2.182025 3.375307 3.997853 3.488737 2.137279 13 C 3.186105 3.089666 3.206674 2.863379 2.409665 14 O 3.564486 3.918102 4.369508 3.937986 2.987093 15 C 3.697813 4.011095 4.838022 4.838241 4.010495 16 C 2.861621 2.409771 2.863019 3.207497 3.089631 17 H 4.745501 4.906272 5.627717 5.628093 4.905816 18 H 3.684335 4.307583 5.332443 5.332415 4.306742 19 O 3.054841 2.987516 3.937924 4.369984 3.917585 20 H 3.508889 3.269578 2.175561 1.113764 2.106429 21 H 3.006424 2.106512 1.113751 2.175567 3.270555 22 H 3.861668 3.693866 3.376440 2.637288 2.382277 23 H 3.275614 2.382132 2.637119 3.377733 3.694147 6 7 8 9 10 6 C 0.000000 7 H 2.182020 0.000000 8 H 3.411041 2.497353 0.000000 9 H 3.835925 4.293384 2.483126 0.000000 10 H 3.370346 4.914641 4.181906 2.315615 0.000000 11 H 2.132510 4.278439 4.887952 4.180812 2.482822 12 H 1.086868 2.468881 4.278372 4.914042 4.293531 13 C 2.861661 3.922981 3.742143 3.315350 2.805685 14 O 3.054913 4.012082 4.543048 4.633879 4.012958 15 C 3.697327 3.821522 4.319638 5.021399 5.022933 16 C 3.185826 3.471042 2.718812 2.804091 3.317789 17 H 4.745108 4.875638 5.110659 5.638053 5.639869 18 H 3.683674 3.535903 4.617025 5.687739 5.688864 19 O 3.563703 3.217607 3.045764 4.011982 4.635948 20 H 3.005474 4.545981 4.219977 2.889937 1.763148 21 H 3.510333 3.884511 2.597774 1.763125 2.889080 22 H 3.275920 4.727538 4.444747 3.414037 2.234181 23 H 3.861470 3.902127 2.379505 2.233120 3.417110 11 12 13 14 15 11 H 0.000000 12 H 2.497438 0.000000 13 C 2.718473 3.470982 0.000000 14 O 3.044768 3.217492 1.408141 0.000000 15 C 4.318515 3.820503 2.273664 1.454787 0.000000 16 C 3.741906 3.922394 1.352659 2.264298 2.273643 17 H 5.109721 4.874764 2.844432 2.083975 1.100585 18 H 4.615549 3.534520 3.096114 2.079192 1.093967 19 O 4.542192 4.010733 2.264290 2.324441 1.454772 20 H 2.598340 3.883648 3.932425 4.907422 5.858506 21 H 4.220904 4.547653 4.303600 5.416999 5.858687 22 H 2.379662 3.902561 1.069363 2.072875 3.220138 23 H 4.444925 4.727021 2.245862 3.316495 3.220077 16 17 18 19 20 16 C 0.000000 17 H 2.844372 0.000000 18 H 3.096124 1.864646 0.000000 19 O 1.408134 2.083978 2.079173 0.000000 20 H 4.304178 6.687972 6.261209 5.416940 0.000000 21 H 3.931969 6.687811 6.261893 4.907460 2.263162 22 H 2.245844 3.644343 4.031614 3.316503 3.615197 23 H 1.069363 3.644194 4.031607 2.072852 4.426904 21 22 23 21 H 0.000000 22 H 4.425785 0.000000 23 H 3.614415 2.883446 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9320878 0.9921735 0.9174582 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 376.9388915208 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_TS_IRC.chk" B after Tr= 0.000397 0.000000 0.000607 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=911009. 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) = -0.227326747313E-01 A.U. after 12 cycles NFock= 11 Conv=0.88D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.05D-03 Max=3.94D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.52D-04 Max=6.39D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.08D-04 Max=1.78D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.13D-05 Max=3.29D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.50D-06 Max=5.31D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=9.14D-07 Max=9.71D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.78D-07 Max=1.86D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 18 RMS=2.97D-08 Max=2.58D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.84D-09 Max=4.31D-08 NDo= 72 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 -0.001659853 0.001828159 -0.001395529 2 6 0.017411461 0.006964006 0.010230006 3 6 0.000101651 -0.000304529 0.001271987 4 6 0.000099104 0.000303373 0.001259898 5 6 0.017412891 -0.006969433 0.010242706 6 6 -0.001664979 -0.001825068 -0.001395061 7 1 -0.000874183 -0.000199692 -0.000300448 8 1 0.001308806 0.000503916 0.000520004 9 1 -0.000827026 -0.000088828 0.000247791 10 1 -0.000829147 0.000090531 0.000245255 11 1 0.001307544 -0.000503949 0.000520205 12 1 -0.000876098 0.000200573 -0.000301563 13 6 -0.012854604 0.000957302 -0.013242179 14 8 -0.003703086 -0.001135317 -0.002441266 15 6 -0.001104317 -0.000004028 0.006662445 16 6 -0.012854651 -0.000953944 -0.013235396 17 1 -0.000457401 -0.000000832 0.001093691 18 1 0.000807250 -0.000000294 0.000679012 19 8 -0.003710831 0.001140141 -0.002443517 20 1 0.000375664 0.000289101 -0.000967516 21 1 0.000374443 -0.000291051 -0.000964074 22 1 0.001108905 -0.000435121 0.001857080 23 1 0.001108457 0.000434985 0.001856470 ------------------------------------------------------------------- Cartesian Forces: Max 0.017412891 RMS 0.005000432 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 = 0.000002854 at pt 34 Maximum DWI gradient std dev = 0.008954368 at pt 35 Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27296 NET REACTION COORDINATE UP TO THIS POINT = 1.23483 # 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 0.838801 0.726850 1.437135 2 6 0 1.204427 1.388577 0.318985 3 6 0 2.106714 0.771146 -0.714863 4 6 0 2.107041 -0.771837 -0.713949 5 6 0 1.203871 -1.388504 0.319574 6 6 0 0.838351 -0.726186 1.437408 7 1 0 0.383472 1.232992 2.284552 8 1 0 1.002665 2.450396 0.192390 9 1 0 1.891361 1.155899 -1.728339 10 1 0 1.893091 -1.157875 -1.727224 11 1 0 1.001536 -2.450236 0.193219 12 1 0 0.382492 -1.231739 2.284887 13 6 0 -0.758700 -0.675226 -0.955096 14 8 0 -1.766431 -1.162778 -0.100943 15 6 0 -2.577255 -0.000095 0.230848 16 6 0 -0.758782 0.675431 -0.954955 17 1 0 -3.466986 0.000003 -0.416833 18 1 0 -2.759754 -0.000272 1.309320 19 8 0 -1.766431 1.162685 -0.100546 20 1 0 3.135281 -1.128783 -0.476294 21 1 0 3.135080 1.128823 -0.478916 22 1 0 -0.295386 -1.446958 -1.531279 23 1 0 -0.295642 1.447362 -1.531013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349750 0.000000 3 C 2.498132 1.504721 0.000000 4 C 2.912329 2.559112 1.542984 0.000000 5 C 2.420112 2.777081 2.559155 1.504714 0.000000 6 C 1.453036 2.420146 2.912562 2.497998 1.349749 7 H 1.087024 2.135796 3.489894 3.997629 3.377342 8 H 2.132335 1.088206 2.204974 3.524752 3.846272 9 H 3.363360 2.171993 1.105235 2.188989 3.337750 10 H 3.831042 3.338509 2.188979 1.105226 2.172002 11 H 3.415799 3.846228 3.524675 2.205021 1.088200 12 H 2.182423 3.377337 3.997874 3.489785 2.135813 13 C 3.200093 3.120326 3.218742 2.877492 2.446474 14 O 3.567017 3.938495 4.372437 3.941115 3.008402 15 C 3.694999 4.029553 4.840326 4.840543 4.028954 16 C 2.876980 2.446567 2.877130 3.219567 3.120298 17 H 4.743976 4.928657 5.634680 5.635050 4.928200 18 H 3.673505 4.315599 5.326811 5.326783 4.314755 19 O 3.056411 3.008825 3.941058 4.372919 3.937990 20 H 3.518296 3.270744 2.173614 1.114077 2.105043 21 H 3.017571 2.105123 1.114065 2.173618 3.271711 22 H 3.850104 3.703130 3.369956 2.625923 2.382614 23 H 3.258220 2.382468 2.625773 3.371250 3.703424 6 7 8 9 10 6 C 0.000000 7 H 2.182418 0.000000 8 H 3.415808 2.498522 0.000000 9 H 3.830539 4.287536 2.480867 0.000000 10 H 3.363588 4.908110 4.182988 2.313774 0.000000 11 H 2.132366 4.280403 4.900632 4.181911 2.480558 12 H 1.087020 2.464732 4.280336 4.907493 4.287703 13 C 2.877021 3.929526 3.766781 3.312664 2.803770 14 O 3.056473 4.006543 4.561684 4.626458 4.004611 15 C 3.694505 3.808426 4.338458 5.014306 5.015824 16 C 3.199808 3.479946 2.751290 2.802183 3.315092 17 H 4.743574 4.862486 5.133552 5.636313 5.638105 18 H 3.672836 3.514525 4.626997 5.674237 5.675350 19 O 3.566235 3.211809 3.067882 4.003648 4.628518 20 H 3.016658 4.557709 4.219681 2.886993 1.763153 21 H 3.519705 3.901148 2.596998 1.763131 2.886139 22 H 3.258524 4.712064 4.454810 3.405225 2.216167 23 H 3.849906 3.881454 2.379452 2.215145 3.408271 11 12 13 14 15 11 H 0.000000 12 H 2.498605 0.000000 13 C 2.750949 3.479873 0.000000 14 O 3.066875 3.211668 1.408121 0.000000 15 C 4.337321 3.807378 2.273633 1.455800 0.000000 16 C 3.766540 3.928916 1.350657 2.263560 2.273612 17 H 5.132595 4.861580 2.842617 2.084163 1.100505 18 H 4.625506 3.513111 3.096346 2.080133 1.093804 19 O 4.560827 4.005175 2.263558 2.325463 1.455787 20 H 2.597566 3.900330 3.949437 4.916179 5.865753 21 H 4.220597 4.559343 4.317739 5.423938 5.865919 22 H 2.379595 3.881877 1.068746 2.071374 3.225745 23 H 4.454988 4.711533 2.247551 3.319812 3.225685 16 17 18 19 20 16 C 0.000000 17 H 2.842560 0.000000 18 H 3.096353 1.865417 0.000000 19 O 1.408115 2.084168 2.080116 0.000000 20 H 4.318337 6.698330 6.262059 5.423909 0.000000 21 H 3.948967 6.698162 6.262724 4.916210 2.257608 22 H 2.247536 3.659882 4.029269 3.319820 3.603291 23 H 1.068746 3.659736 4.029266 2.071351 4.418166 21 22 23 21 H 0.000000 22 H 4.417037 0.000000 23 H 3.602531 2.894320 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9244802 0.9876547 0.9135034 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 376.5626452762 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_TS_IRC.chk" B after Tr= 0.000336 0.000000 0.000492 Rot= 1.000000 0.000000 -0.000088 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.260464070840E-01 A.U. after 12 cycles NFock= 11 Conv=0.62D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.05D-03 Max=3.97D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.46D-04 Max=6.44D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.04D-04 Max=1.70D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.99D-05 Max=3.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.25D-06 Max=4.87D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=8.13D-07 Max=8.30D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.66D-07 Max=1.58D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=2.87D-08 Max=2.25D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.63D-09 Max=4.19D-08 NDo= 72 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 -0.001361742 0.001169666 -0.000882070 2 6 0.015725679 0.005827840 0.009327460 3 6 0.001082161 0.000017053 0.001270446 4 6 0.001080179 -0.000018995 0.001259497 5 6 0.015726216 -0.005831971 0.009337648 6 6 -0.001366007 -0.001166285 -0.000882462 7 1 -0.000791167 -0.000163242 -0.000288746 8 1 0.001651055 0.000552179 0.000821593 9 1 -0.000847953 -0.000077034 0.000282680 10 1 -0.000849688 0.000078505 0.000280148 11 1 0.001650130 -0.000552519 0.000822201 12 1 -0.000792668 0.000164046 -0.000289759 13 6 -0.011868147 0.000523758 -0.011648634 14 8 -0.004297670 -0.000345622 -0.002723387 15 6 -0.000567809 -0.000003055 0.006145335 16 6 -0.011867917 -0.000519663 -0.011643284 17 1 -0.000492039 -0.000000642 0.001163458 18 1 0.000813130 -0.000000279 0.000632134 19 8 -0.004305500 0.000348097 -0.002726232 20 1 0.000399251 0.000200102 -0.001037035 21 1 0.000398027 -0.000202129 -0.001034285 22 1 0.000441311 -0.000186717 0.000906687 23 1 0.000441169 0.000186907 0.000906608 ------------------------------------------------------------------- Cartesian Forces: Max 0.015726216 RMS 0.004523386 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 = 0.000001548 at pt 34 Maximum DWI gradient std dev = 0.005611529 at pt 35 Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27341 NET REACTION COORDINATE UP TO THIS POINT = 1.50823 # 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 0.837423 0.727927 1.436345 2 6 0 1.220828 1.394353 0.328729 3 6 0 2.108238 0.771213 -0.713476 4 6 0 2.108562 -0.771907 -0.712574 5 6 0 1.220272 -1.394284 0.329328 6 6 0 0.836969 -0.727259 1.436617 7 1 0 0.373797 1.231180 2.281199 8 1 0 1.025278 2.457521 0.204041 9 1 0 1.880377 1.154950 -1.724885 10 1 0 1.882086 -1.156910 -1.723803 11 1 0 1.024139 -2.457367 0.204880 12 1 0 0.372799 -1.229917 2.281522 13 6 0 -0.771189 -0.674580 -0.967035 14 8 0 -1.770112 -1.162928 -0.103282 15 6 0 -2.577754 -0.000098 0.237396 16 6 0 -0.771271 0.674790 -0.966889 17 1 0 -3.473738 -0.000004 -0.401565 18 1 0 -2.749049 -0.000275 1.317651 19 8 0 -1.770118 1.162837 -0.102887 20 1 0 3.140914 -1.126864 -0.489694 21 1 0 3.140697 1.126877 -0.492285 22 1 0 -0.291753 -1.449775 -1.524253 23 1 0 -0.292009 1.450184 -1.523985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348308 0.000000 3 C 2.497714 1.503992 0.000000 4 C 2.912584 2.562238 1.543120 0.000000 5 C 2.424013 2.788636 2.562284 1.503985 0.000000 6 C 1.455186 2.424046 2.912807 2.497592 1.348307 7 H 1.087194 2.134531 3.491122 3.998055 3.379258 8 H 2.131985 1.088170 2.204150 3.527448 3.858772 9 H 3.356110 2.170173 1.105497 2.188520 3.339779 10 H 3.824979 3.340522 2.188506 1.105488 2.170182 11 H 3.420156 3.858726 3.527375 2.204194 1.088164 12 H 2.182511 3.379252 3.998286 3.491026 2.134547 13 C 3.214170 3.150812 3.231982 2.892610 2.482830 14 O 3.570017 3.958792 4.376624 3.945662 3.030358 15 C 3.692009 4.047475 4.843305 4.843521 4.046876 16 C 2.892447 2.482912 2.892246 3.232808 3.150792 17 H 4.742773 4.951414 5.643626 5.643991 4.950954 18 H 3.661577 4.322369 5.321081 5.321054 4.321522 19 O 3.059028 3.030784 3.945610 4.377113 3.958297 20 H 3.529298 3.273084 2.172370 1.114190 2.105036 21 H 3.030486 2.105114 1.114179 2.172374 3.274039 22 H 3.844810 3.716249 3.368991 2.622945 2.392710 23 H 3.249742 2.392560 2.622806 3.370285 3.716552 6 7 8 9 10 6 C 0.000000 7 H 2.182506 0.000000 8 H 3.420166 2.498585 0.000000 9 H 3.824462 4.280689 2.479645 0.000000 10 H 3.356356 4.900811 4.185070 2.311861 0.000000 11 H 2.132014 4.282456 4.914889 4.184014 2.479330 12 H 1.087191 2.461098 4.282390 4.900172 4.280877 13 C 2.892488 3.936234 3.795889 3.309429 2.800930 14 O 3.059079 4.001730 4.584354 4.618249 3.995582 15 C 3.691508 3.795369 4.361519 5.005958 5.007463 16 C 3.213879 3.488671 2.788690 2.799347 3.311849 17 H 4.742363 4.849387 5.162106 5.634859 5.636629 18 H 3.660899 3.492431 4.639659 5.658900 5.660005 19 O 3.569236 3.207009 3.095909 3.994628 4.620302 20 H 3.029608 4.571122 4.219597 2.884671 1.763115 21 H 3.530672 3.919034 2.594317 1.763093 2.883820 22 H 3.250045 4.702334 4.470854 3.397498 2.202536 23 H 3.844608 3.869197 2.395005 2.201541 3.400522 11 12 13 14 15 11 H 0.000000 12 H 2.498664 0.000000 13 C 2.788353 3.488586 0.000000 14 O 3.094895 3.206844 1.407977 0.000000 15 C 4.360374 3.794294 2.273600 1.456201 0.000000 16 C 3.795648 3.935604 1.349370 2.262898 2.273579 17 H 5.161133 4.848452 2.842284 2.084156 1.100481 18 H 4.638157 3.490988 3.096192 2.080656 1.093751 19 O 4.583500 4.000347 2.262899 2.325765 1.456189 20 H 2.594882 3.918255 3.966985 4.926336 5.873792 21 H 4.220505 4.572718 4.332838 5.432363 5.873942 22 H 2.395143 3.869612 1.068307 2.070504 3.229671 23 H 4.471037 4.701786 2.248205 3.321375 3.229614 16 17 18 19 20 16 C 0.000000 17 H 2.842229 0.000000 18 H 3.096198 1.865711 0.000000 19 O 1.407972 2.084161 2.080641 0.000000 20 H 4.333458 6.710529 6.263175 5.432365 0.000000 21 H 3.966500 6.710353 6.263820 4.926361 2.253742 22 H 2.248193 3.672505 4.026881 3.321384 3.599693 23 H 1.068308 3.672365 4.026881 2.070481 4.415415 21 22 23 21 H 0.000000 22 H 4.414273 0.000000 23 H 3.598945 2.899959 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9169252 0.9826480 0.9093380 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 376.1506655903 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_TS_IRC.chk" B after Tr= 0.000305 0.000000 0.000408 Rot= 1.000000 0.000000 -0.000114 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.290582281666E-01 A.U. after 11 cycles NFock= 10 Conv=0.70D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.05D-03 Max=4.00D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.42D-04 Max=6.48D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.01D-04 Max=1.64D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.89D-05 Max=2.79D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.05D-06 Max=4.52D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.33D-07 Max=7.35D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.56D-07 Max=1.39D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=2.73D-08 Max=2.06D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.41D-09 Max=4.12D-08 NDo= 72 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 -0.001157989 0.000789971 -0.000594084 2 6 0.014192580 0.004696725 0.008440914 3 6 0.001688178 0.000123200 0.001256922 4 6 0.001686528 -0.000125713 0.001246920 5 6 0.014192403 -0.004699771 0.008448837 6 6 -0.001161374 -0.000786382 -0.000595155 7 1 -0.000670327 -0.000127444 -0.000255868 8 1 0.001795740 0.000520033 0.000949115 9 1 -0.000820217 -0.000081990 0.000302469 10 1 -0.000821688 0.000083199 0.000300053 11 1 0.001795036 -0.000520513 0.000949885 12 1 -0.000671468 0.000128123 -0.000256765 13 6 -0.010800897 0.000323537 -0.010265989 14 8 -0.004610478 -0.000054650 -0.002948757 15 6 -0.000394122 -0.000002716 0.005818764 16 6 -0.010800676 -0.000319173 -0.010261826 17 1 -0.000502279 -0.000000570 0.001191875 18 1 0.000832805 -0.000000244 0.000598733 19 8 -0.004617969 0.000056060 -0.002951828 20 1 0.000383659 0.000123316 -0.001024531 21 1 0.000382485 -0.000125310 -0.001022264 22 1 0.000040019 -0.000084465 0.000336186 23 1 0.000040051 0.000084778 0.000336396 ------------------------------------------------------------------- Cartesian Forces: Max 0.014192580 RMS 0.004096914 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000762 at pt 34 Maximum DWI gradient std dev = 0.003603628 at pt 35 Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27368 NET REACTION COORDINATE UP TO THIS POINT = 1.78191 # 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 0.836126 0.728722 1.435769 2 6 0 1.237037 1.399386 0.338336 3 6 0 2.110470 0.771341 -0.711978 4 6 0 2.110793 -0.772038 -0.711087 5 6 0 1.236480 -1.399320 0.338943 6 6 0 0.835669 -0.728051 1.436040 7 1 0 0.364975 1.229684 2.278022 8 1 0 1.051069 2.464741 0.217797 9 1 0 1.868959 1.153864 -1.720987 10 1 0 1.870649 -1.155809 -1.719939 11 1 0 1.049920 -2.464594 0.218647 12 1 0 0.363962 -1.228412 2.278334 13 6 0 -0.783572 -0.674136 -0.978595 14 8 0 -1.774339 -1.162944 -0.106022 15 6 0 -2.578159 -0.000101 0.244221 16 6 0 -0.783654 0.674351 -0.978445 17 1 0 -3.481225 -0.000012 -0.384657 18 1 0 -2.737080 -0.000279 1.326378 19 8 0 -1.774352 1.162854 -0.105630 20 1 0 3.146806 -1.125723 -0.503816 21 1 0 3.146571 1.125708 -0.506379 22 1 0 -0.292507 -1.451252 -1.522276 23 1 0 -0.292762 1.451665 -1.522004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347174 0.000000 3 C 2.497717 1.503492 0.000000 4 C 2.913082 2.565116 1.543378 0.000000 5 C 2.427319 2.798706 2.565163 1.503486 0.000000 6 C 1.456773 2.427352 2.913293 2.497605 1.347173 7 H 1.087353 2.133465 3.492411 3.998693 3.381008 8 H 2.131530 1.088162 2.203275 3.530238 3.870404 9 H 3.348522 2.168045 1.105780 2.188031 3.340971 10 H 3.818402 3.341703 2.188014 1.105772 2.168055 11 H 3.424086 3.870359 3.530170 2.203316 1.088156 12 H 2.182483 3.381002 3.998909 3.492325 2.133480 13 C 3.228094 3.180670 3.245915 2.908349 2.518415 14 O 3.573520 3.978866 4.381824 3.951349 3.052688 15 C 3.688945 4.064867 4.846925 4.847140 4.064266 16 C 2.907761 2.518487 2.907983 3.246743 3.180655 17 H 4.741785 4.974237 5.654130 5.654489 4.973772 18 H 3.648453 4.327689 5.314982 5.314955 4.326838 19 O 3.062512 3.053116 3.951302 4.382321 3.978379 20 H 3.541215 3.276067 2.171676 1.114172 2.105812 21 H 3.044289 2.105888 1.114161 2.171678 3.277009 22 H 3.843973 3.731959 3.372061 2.625872 2.409281 23 H 3.247376 2.409124 2.625739 3.373353 3.732268 6 7 8 9 10 6 C 0.000000 7 H 2.182478 0.000000 8 H 3.424096 2.498123 0.000000 9 H 3.817867 4.273148 2.479158 0.000000 10 H 3.348786 4.892987 4.187471 2.309674 0.000000 11 H 2.131556 4.284608 4.929335 4.186435 2.478837 12 H 1.087349 2.458097 4.284544 4.892323 4.273355 13 C 2.907802 3.943253 3.827507 3.305851 2.797587 14 O 3.062552 3.998124 4.609543 4.609700 3.986316 15 C 3.688436 3.782956 4.387191 4.997053 4.998548 16 C 3.227797 3.497473 2.828904 2.796007 3.308266 17 H 4.741366 4.836866 5.194194 5.633975 5.635725 18 H 3.647768 3.470040 4.653531 5.642169 5.643267 19 O 3.572741 3.203589 3.127702 3.985370 4.611749 20 H 3.043442 4.585320 4.219511 2.882866 1.763076 21 H 3.542553 3.937128 2.590091 1.763054 2.882018 22 H 3.247681 4.697017 4.490885 3.390877 2.192168 23 H 3.843766 3.862912 2.420560 2.191191 3.393883 11 12 13 14 15 11 H 0.000000 12 H 2.498198 0.000000 13 C 2.828573 3.497377 0.000000 14 O 3.126682 3.203401 1.407813 0.000000 15 C 4.386039 3.781857 2.273795 1.456365 0.000000 16 C 3.827270 3.942606 1.348487 2.262351 2.273774 17 H 5.193209 4.835903 2.843332 2.084108 1.100462 18 H 4.652020 3.468573 3.095671 2.080969 1.093764 19 O 4.608693 3.996727 2.262354 2.325798 1.456354 20 H 2.590648 3.936385 3.984623 4.937337 5.882330 21 H 4.220412 4.586875 4.348386 5.441836 5.882464 22 H 2.420699 3.863321 1.068009 2.069958 3.232732 23 H 4.491074 4.696453 2.248381 3.322086 3.232679 16 17 18 19 20 16 C 0.000000 17 H 2.843280 0.000000 18 H 3.095676 1.865849 0.000000 19 O 1.407809 2.084114 2.080954 0.000000 20 H 4.349029 6.724004 6.263893 5.441869 0.000000 21 H 3.984123 6.723820 6.264519 4.937354 2.251433 22 H 2.248370 3.683504 4.024437 3.322093 3.601680 23 H 1.068011 3.683371 4.024439 2.069936 4.417042 21 22 23 21 H 0.000000 22 H 4.415884 0.000000 23 H 3.600938 2.902917 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9096031 0.9773104 0.9050436 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 375.7179918583 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_TS_IRC.chk" B after Tr= 0.000299 0.000000 0.000364 Rot= 1.000000 0.000000 -0.000134 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.318124452299E-01 A.U. after 11 cycles NFock= 10 Conv=0.68D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.05D-03 Max=4.03D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.37D-04 Max=6.51D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.92D-05 Max=1.58D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.81D-05 Max=2.60D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.87D-06 Max=4.21D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.69D-07 Max=7.33D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 61 RMS=1.46D-07 Max=1.26D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=2.58D-08 Max=2.06D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.22D-09 Max=4.05D-08 NDo= 72 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 -0.000989964 0.000556164 -0.000420535 2 6 0.012808275 0.003693675 0.007597163 3 6 0.002046719 0.000130906 0.001225007 4 6 0.002045288 -0.000133794 0.001215862 5 6 0.012807546 -0.003695860 0.007603176 6 6 -0.000992536 -0.000552487 -0.000422057 7 1 -0.000548883 -0.000093913 -0.000218595 8 1 0.001809935 0.000449942 0.000976074 9 1 -0.000761066 -0.000086914 0.000311243 10 1 -0.000762338 0.000087892 0.000309005 11 1 0.001809359 -0.000450465 0.000976872 12 1 -0.000549723 0.000094465 -0.000219378 13 6 -0.009789468 0.000215996 -0.009063288 14 8 -0.004759595 0.000022942 -0.003120288 15 6 -0.000306708 -0.000002602 0.005557493 16 6 -0.009789370 -0.000211666 -0.009060028 17 1 -0.000495459 -0.000000537 0.001199773 18 1 0.000848978 -0.000000211 0.000565532 19 8 -0.004766626 -0.000021987 -0.003123406 20 1 0.000353105 0.000067932 -0.000966282 21 1 0.000352020 -0.000069827 -0.000964362 22 1 -0.000184811 -0.000039873 0.000020336 23 1 -0.000184678 0.000040223 0.000020682 ------------------------------------------------------------------- Cartesian Forces: Max 0.012808275 RMS 0.003716263 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 = 0.000000317 at pt 33 Maximum DWI gradient std dev = 0.002956681 at pt 71 Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27381 NET REACTION COORDINATE UP TO THIS POINT = 2.05572 # 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 0.834918 0.729327 1.435339 2 6 0 1.253039 1.403674 0.347763 3 6 0 2.113270 0.771460 -0.710386 4 6 0 2.113591 -0.772161 -0.709506 5 6 0 1.252482 -1.403611 0.348377 6 6 0 0.834458 -0.728650 1.435607 7 1 0 0.357135 1.228517 2.275079 8 1 0 1.078804 2.471633 0.232767 9 1 0 1.857519 1.152661 -1.716709 10 1 0 1.859190 -1.154593 -1.715696 11 1 0 1.077647 -2.471493 0.233629 12 1 0 0.356111 -1.227237 2.275380 13 6 0 -0.795829 -0.673812 -0.989780 14 8 0 -1.779058 -1.162935 -0.109164 15 6 0 -2.578489 -0.000105 0.251357 16 6 0 -0.795910 0.674033 -0.989626 17 1 0 -3.489295 -0.000020 -0.366203 18 1 0 -2.723800 -0.000282 1.335482 19 8 0 -1.779077 1.162846 -0.108775 20 1 0 3.152780 -1.125188 -0.518153 21 1 0 3.152528 1.125144 -0.520689 22 1 0 -0.296133 -1.452040 -1.523518 23 1 0 -0.296386 1.452458 -1.523239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346251 0.000000 3 C 2.498018 1.503120 0.000000 4 C 2.913732 2.567611 1.543621 0.000000 5 C 2.430076 2.807285 2.567658 1.503115 0.000000 6 C 1.457977 2.430107 2.913928 2.497917 1.346249 7 H 1.087488 2.132574 3.493696 3.999450 3.382591 8 H 2.131030 1.088172 2.202327 3.532826 3.880856 9 H 3.340708 2.165744 1.106078 2.187457 3.341433 10 H 3.811470 3.342156 2.187438 1.106070 2.165756 11 H 3.427575 3.880813 3.532765 2.202366 1.088167 12 H 2.182446 3.382585 3.999650 3.493620 2.132588 13 C 3.241810 3.209802 3.260327 2.924543 2.553203 14 O 3.577570 3.998734 4.387889 3.958008 3.075305 15 C 3.685815 4.081728 4.851069 4.851283 4.081125 16 C 2.922860 2.553268 2.924175 3.261156 3.209792 17 H 4.740919 4.996983 5.665897 5.666250 4.996513 18 H 3.634112 4.331505 5.308334 5.308307 4.330650 19 O 3.066789 3.075737 3.957965 4.388394 3.998255 20 H 3.553567 3.279324 2.171361 1.114072 2.107018 21 H 3.058436 2.107093 1.114062 2.171361 3.280252 22 H 3.846098 3.749230 3.377922 2.632797 2.429926 23 H 3.248992 2.429763 2.632667 3.379213 3.749543 6 7 8 9 10 6 C 0.000000 7 H 2.182442 0.000000 8 H 3.427585 2.497435 0.000000 9 H 3.810916 4.265123 2.479222 0.000000 10 H 3.340990 4.884840 4.189871 2.307254 0.000000 11 H 2.131055 4.286808 4.943126 4.188855 2.478892 12 H 1.087485 2.455754 4.286747 4.884149 4.265350 13 C 2.922900 3.950631 3.860400 3.302224 2.794143 14 O 3.066820 3.995870 4.636203 4.601182 3.977168 15 C 3.685300 3.771320 4.414253 4.988018 4.989503 16 C 3.241508 3.506460 2.870568 2.792565 3.304634 17 H 4.740492 4.825008 5.228324 5.633911 5.635643 18 H 3.633421 3.447456 4.667563 5.624378 5.625471 19 O 3.576792 3.201636 3.161813 3.976228 4.603229 20 H 3.057620 4.599750 4.219286 2.881464 1.763050 21 H 3.554869 3.954898 2.584774 1.763029 2.880619 22 H 3.249300 4.694835 4.513335 3.385263 2.184222 23 H 3.845883 3.860630 2.452228 2.183258 3.388254 11 12 13 14 15 11 H 0.000000 12 H 2.497505 0.000000 13 C 2.870244 3.506354 0.000000 14 O 3.160790 3.201426 1.407645 0.000000 15 C 4.413095 3.770199 2.274243 1.456448 0.000000 16 C 3.860169 3.949968 1.347845 2.261912 2.274223 17 H 5.227326 4.824020 2.845629 2.084071 1.100431 18 H 4.666044 3.445966 3.094763 2.081178 1.093819 19 O 4.635357 3.994462 2.261915 2.325782 1.456437 20 H 2.585322 3.954187 4.002210 4.948911 5.891129 21 H 4.220181 4.601266 4.364150 5.452082 5.891247 22 H 2.452371 3.861034 1.067806 2.069552 3.235343 23 H 4.513529 4.694255 2.248343 3.322380 3.235294 16 17 18 19 20 16 C 0.000000 17 H 2.845580 0.000000 18 H 3.094767 1.865935 0.000000 19 O 1.407642 2.084076 2.081164 0.000000 20 H 4.364818 6.738416 6.263830 5.452147 0.000000 21 H 4.001695 6.738225 6.264438 4.948921 2.250334 22 H 2.248333 3.693781 4.021821 3.322386 3.607297 23 H 1.067808 3.693656 4.021825 2.069531 4.421674 21 22 23 21 H 0.000000 22 H 4.420498 0.000000 23 H 3.606556 2.904498 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9025966 0.9717352 0.9006611 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 375.2743523854 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_TS_IRC.chk" B after Tr= 0.000311 0.000000 0.000352 Rot= 1.000000 0.000000 -0.000148 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.343313562083E-01 A.U. after 11 cycles NFock= 10 Conv=0.51D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.04D-03 Max=4.04D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.33D-04 Max=6.52D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.71D-05 Max=1.54D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.74D-05 Max=2.44D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.73D-06 Max=3.93D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.27D-07 Max=7.26D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 61 RMS=1.38D-07 Max=1.17D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=2.44D-08 Max=2.05D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.05D-09 Max=3.96D-08 NDo= 72 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 -0.000825350 0.000403523 -0.000307946 2 6 0.011548653 0.002851385 0.006811736 3 6 0.002247945 0.000104668 0.001179868 4 6 0.002246667 -0.000107755 0.001171546 5 6 0.011547501 -0.002852929 0.006816194 6 6 -0.000827217 -0.000399875 -0.000309709 7 1 -0.000441897 -0.000065637 -0.000184499 8 1 0.001744242 0.000368153 0.000948241 9 1 -0.000684206 -0.000086881 0.000311994 10 1 -0.000685322 0.000087675 0.000309965 11 1 0.001743740 -0.000368662 0.000948997 12 1 -0.000442495 0.000066078 -0.000185170 13 6 -0.008865773 0.000150949 -0.008002644 14 8 -0.004814862 0.000015603 -0.003240654 15 6 -0.000219458 -0.000002522 0.005309937 16 6 -0.008865817 -0.000146821 -0.008000069 17 1 -0.000475507 -0.000000516 0.001194261 18 1 0.000858409 -0.000000182 0.000528764 19 8 -0.004821440 -0.000014842 -0.003243712 20 1 0.000319121 0.000032195 -0.000884607 21 1 0.000318147 -0.000033955 -0.000882946 22 1 -0.000302633 -0.000018782 -0.000144974 23 1 -0.000302448 0.000019132 -0.000144574 ------------------------------------------------------------------- Cartesian Forces: Max 0.011548653 RMS 0.003375171 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 = 0.000000075 at pt 32 Maximum DWI gradient std dev = 0.003060645 at pt 72 Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27386 NET REACTION COORDINATE UP TO THIS POINT = 2.32958 # 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 0.833831 0.729794 1.435014 2 6 0 1.268841 1.407269 0.356999 3 6 0 2.116551 0.771546 -0.708706 4 6 0 2.116870 -0.772251 -0.707838 5 6 0 1.268282 -1.407208 0.357618 6 6 0 0.833369 -0.729112 1.435280 7 1 0 0.350240 1.227651 2.272361 8 1 0 1.107629 2.477965 0.248402 9 1 0 1.846357 1.151400 -1.712094 10 1 0 1.848012 -1.153321 -1.711115 11 1 0 1.106462 -2.477834 0.249277 12 1 0 0.349207 -1.226365 2.272652 13 6 0 -0.807982 -0.673565 -1.000605 14 8 0 -1.784251 -1.162955 -0.112711 15 6 0 -2.578713 -0.000108 0.258817 16 6 0 -0.808063 0.673792 -1.000448 17 1 0 -3.497821 -0.000029 -0.346231 18 1 0 -2.709163 -0.000285 1.344919 19 8 0 -1.784278 1.162867 -0.112325 20 1 0 3.158767 -1.125081 -0.532369 21 1 0 3.158498 1.125008 -0.534880 22 1 0 -0.301657 -1.452456 -1.526796 23 1 0 -0.301906 1.452880 -1.526511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345482 0.000000 3 C 2.498529 1.502825 0.000000 4 C 2.914471 2.569696 1.543797 0.000000 5 C 2.432346 2.814477 2.569742 1.502820 0.000000 6 C 1.458906 2.432375 2.914654 2.498437 1.345481 7 H 1.087599 2.131831 3.494946 4.000272 3.384010 8 H 2.130520 1.088197 2.201329 3.535091 3.890026 9 H 3.332753 2.163362 1.106382 2.186811 3.341310 10 H 3.804314 3.342028 2.186790 1.106374 2.163376 11 H 3.430623 3.889986 3.535036 2.201364 1.088193 12 H 2.182443 3.384004 4.000456 3.494878 2.131844 13 C 3.255335 3.238233 3.275125 2.941124 2.587252 14 O 3.582221 4.018464 4.394743 3.965549 3.098198 15 C 3.682615 4.098051 4.855621 4.855835 4.097446 16 C 2.937759 2.587311 2.940755 3.275957 3.238226 17 H 4.740115 5.019571 5.678723 5.679071 5.019093 18 H 3.618555 4.333787 5.301002 5.300975 4.332928 19 O 3.071857 3.098634 3.965510 4.395256 4.017991 20 H 3.566018 3.282619 2.171290 1.113924 2.108461 21 H 3.072580 2.108535 1.113913 2.171289 3.283532 22 H 3.850177 3.767382 3.385732 2.642469 2.453114 23 H 3.253211 2.452944 2.642340 3.387022 3.767696 6 7 8 9 10 6 C 0.000000 7 H 2.182439 0.000000 8 H 3.430633 2.496664 0.000000 9 H 3.803739 4.256766 2.479726 0.000000 10 H 3.333054 4.876518 4.192149 2.304722 0.000000 11 H 2.130542 4.288981 4.955799 4.191152 2.479388 12 H 1.087596 2.454017 4.288922 4.875800 4.257011 13 C 2.937797 3.958334 3.893806 3.298822 2.790930 14 O 3.071877 3.994949 4.663655 4.592993 3.968416 15 C 3.682094 3.760388 4.441854 4.979127 4.980605 16 C 3.255028 3.515637 2.912824 2.789354 3.301230 17 H 4.739678 4.813709 5.263479 5.634857 5.636570 18 H 3.617857 3.424606 4.681022 5.605753 5.606842 19 O 3.581444 3.201108 3.197300 3.967481 4.595039 20 H 3.071792 4.614074 4.218852 2.880371 1.763042 21 H 3.567284 3.972083 2.578776 1.763021 2.879529 22 H 3.253521 4.694841 4.537138 3.380586 2.178194 23 H 3.849954 3.861016 2.487550 2.177238 3.383565 11 12 13 14 15 11 H 0.000000 12 H 2.496728 0.000000 13 C 2.912505 3.515521 0.000000 14 O 3.196274 3.200878 1.407467 0.000000 15 C 4.440690 3.759249 2.274902 1.456508 0.000000 16 C 3.893580 3.957658 1.347357 2.261562 2.274883 17 H 5.262468 4.812699 2.849051 2.084046 1.100383 18 H 4.679495 3.423097 3.093425 2.081333 1.093907 19 O 4.662814 3.993533 2.261566 2.325822 1.456498 20 H 2.579315 3.971401 4.019727 4.960945 5.900018 21 H 4.219742 4.615550 4.380037 5.462945 5.900121 22 H 2.487697 3.861417 1.067666 2.069187 3.237702 23 H 4.537338 4.694246 2.248213 3.322465 3.237657 16 17 18 19 20 16 C 0.000000 17 H 2.849006 0.000000 18 H 3.093430 1.866003 0.000000 19 O 1.407463 2.084051 2.081320 0.000000 20 H 4.380728 6.753559 6.262745 5.463043 0.000000 21 H 4.019198 6.753361 6.263336 4.960949 2.250091 22 H 2.248203 3.703882 4.018909 3.322470 3.615327 23 H 1.067668 3.703766 4.018916 2.069168 4.428370 21 22 23 21 H 0.000000 22 H 4.427176 0.000000 23 H 3.614585 2.905336 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8959336 0.9659761 0.8962074 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 374.8253378903 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_TS_IRC.chk" B after Tr= 0.000331 0.000000 0.000359 Rot= 1.000000 0.000000 -0.000158 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.366306723328E-01 A.U. after 11 cycles NFock= 10 Conv=0.46D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.04D-03 Max=4.05D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.29D-04 Max=6.52D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.51D-05 Max=1.50D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.67D-05 Max=2.29D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.60D-06 Max=3.67D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.97D-07 Max=7.14D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 61 RMS=1.30D-07 Max=1.14D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=2.31D-08 Max=2.01D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.90D-09 Max=3.86D-08 NDo= 72 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 -0.000651714 0.000299152 -0.000229656 2 6 0.010392049 0.002166244 0.006087364 3 6 0.002348964 0.000073716 0.001130062 4 6 0.002347788 -0.000076851 0.001122554 5 6 0.010390579 -0.002167328 0.006090588 6 6 -0.000653012 -0.000295638 -0.000231494 7 1 -0.000352685 -0.000043766 -0.000155801 8 1 0.001632820 0.000288409 0.000891806 9 1 -0.000599374 -0.000082166 0.000306792 10 1 -0.000600359 0.000082818 0.000304983 11 1 0.001632360 -0.000288877 0.000892488 12 1 -0.000353094 0.000044118 -0.000156366 13 6 -0.008026898 0.000108538 -0.007057964 14 8 -0.004812412 -0.000022049 -0.003312104 15 6 -0.000119032 -0.000002416 0.005057723 16 6 -0.008027059 -0.000104703 -0.007055911 17 1 -0.000445837 -0.000000497 0.001178572 18 1 0.000860778 -0.000000157 0.000487860 19 8 -0.004818579 0.000022726 -0.003315022 20 1 0.000286576 0.000010880 -0.000792401 21 1 0.000285725 -0.000012484 -0.000790948 22 1 -0.000358894 -0.000007820 -0.000226769 23 1 -0.000358692 0.000008153 -0.000226357 ------------------------------------------------------------------- Cartesian Forces: Max 0.010392049 RMS 0.003067572 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 = 0.000000057 at pt 72 Maximum DWI gradient std dev = 0.003423803 at pt 72 Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27389 NET REACTION COORDINATE UP TO THIS POINT = 2.60347 # 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 0.832917 0.730158 1.434772 2 6 0 1.284440 1.410243 0.366037 3 6 0 2.120261 0.771595 -0.706936 4 6 0 2.120578 -0.772305 -0.706079 5 6 0 1.283879 -1.410183 0.366660 6 6 0 0.832453 -0.729471 1.435035 7 1 0 0.344206 1.227040 2.269837 8 1 0 1.136937 2.483628 0.264352 9 1 0 1.835702 1.150141 -1.707175 10 1 0 1.837339 -1.152052 -1.706229 11 1 0 1.135762 -2.483505 0.265239 12 1 0 0.343167 -1.225748 2.270119 13 6 0 -0.820057 -0.673372 -1.011088 14 8 0 -1.789924 -1.163030 -0.116665 15 6 0 -2.578790 -0.000112 0.266602 16 6 0 -0.820139 0.673604 -1.010927 17 1 0 -3.506696 -0.000038 -0.324745 18 1 0 -2.693126 -0.000288 1.354634 19 8 0 -1.789957 1.162942 -0.116282 20 1 0 3.164752 -1.125262 -0.546225 21 1 0 3.164466 1.125160 -0.548711 22 1 0 -0.308488 -1.452652 -1.531402 23 1 0 -0.308734 1.453083 -1.531110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344835 0.000000 3 C 2.499177 1.502577 0.000000 4 C 2.915255 2.571395 1.543900 0.000000 5 C 2.434192 2.820426 2.571439 1.502572 0.000000 6 C 1.459630 2.434219 2.915422 2.499094 1.344834 7 H 1.087688 2.131211 3.496138 4.001119 3.385264 8 H 2.130016 1.088234 2.200315 3.537003 3.897926 9 H 3.324725 2.160960 1.106684 2.186126 3.340743 10 H 3.797034 3.341458 2.186104 1.106677 2.160977 11 H 3.433242 3.897889 3.536953 2.200347 1.088230 12 H 2.182483 3.385258 4.001287 3.496077 2.131223 13 C 3.268707 3.266011 3.290274 2.958066 2.620615 14 O 3.587535 4.038124 4.402356 3.973927 3.121370 15 C 3.679355 4.113822 4.860492 4.860704 4.113213 16 C 2.952496 2.620671 2.957696 3.291109 3.266007 17 H 4.739338 5.041930 5.692463 5.692805 5.041444 18 H 3.601798 4.334507 5.292879 5.292853 4.333643 19 O 3.077749 3.121812 3.973894 4.402877 4.037657 20 H 3.578322 3.285814 2.171371 1.113746 2.110029 21 H 3.086479 2.110103 1.113736 2.171369 3.286713 22 H 3.855601 3.786009 3.394973 2.654128 2.477918 23 H 3.259208 2.477742 2.653998 3.396260 3.786323 6 7 8 9 10 6 C 0.000000 7 H 2.182479 0.000000 8 H 3.433251 2.495878 0.000000 9 H 3.796437 4.248188 2.480601 0.000000 10 H 3.325043 4.868124 4.194274 2.302195 0.000000 11 H 2.130036 4.291051 4.967133 4.193295 2.480255 12 H 1.087685 2.452788 4.290996 4.867379 4.248450 13 C 2.952533 3.966301 3.927241 3.295875 2.788209 14 O 3.077759 3.995289 4.691460 4.585373 3.960287 15 C 3.678828 3.750035 4.469407 4.970575 4.972044 16 C 3.268395 3.524969 2.955109 2.786635 3.298281 17 H 4.738893 4.802815 5.298959 5.636953 5.638648 18 H 3.601094 3.401370 4.693392 5.586451 5.587536 19 O 3.586760 3.201926 3.233544 3.959357 4.587419 20 H 3.085718 4.628067 4.218193 2.879521 1.763052 21 H 3.579552 3.988541 2.572428 1.763031 2.878682 22 H 3.259522 4.696401 4.561611 3.376830 2.173822 23 H 3.855368 3.863240 2.525009 2.172873 3.379797 11 12 13 14 15 11 H 0.000000 12 H 2.495937 0.000000 13 C 2.954796 3.524844 0.000000 14 O 3.232513 3.201679 1.407267 0.000000 15 C 4.468236 3.748879 2.275722 1.456564 0.000000 16 C 3.927020 3.965613 1.346976 2.261286 2.275704 17 H 5.297934 4.801784 2.853502 2.084023 1.100319 18 H 4.691857 3.399844 3.091612 2.081456 1.094023 19 O 4.690626 3.993867 2.261290 2.325972 1.456555 20 H 2.572955 3.987886 4.037203 4.973405 5.908885 21 H 4.219078 4.629504 4.396013 5.474345 5.908973 22 H 2.525161 3.863639 1.067571 2.068820 3.239901 23 H 4.561816 4.695791 2.248040 3.322443 3.239861 16 17 18 19 20 16 C 0.000000 17 H 2.853460 0.000000 18 H 3.091616 1.866068 0.000000 19 O 1.407263 2.084028 2.081444 0.000000 20 H 4.396728 6.769299 6.260476 5.474475 0.000000 21 H 4.036660 6.769095 6.261049 4.973403 2.250423 22 H 2.248032 3.714114 4.015602 3.322446 3.625074 23 H 1.067573 3.714006 4.015610 2.068802 4.436549 21 22 23 21 H 0.000000 22 H 4.435337 0.000000 23 H 3.624329 2.905736 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8896135 0.9600656 0.8916866 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 374.3738764722 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_TS_IRC.chk" B after Tr= 0.000356 0.000000 0.000377 Rot= 1.000000 0.000000 -0.000165 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.387246347913E-01 A.U. after 11 cycles NFock= 10 Conv=0.47D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.04D-03 Max=4.06D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.24D-04 Max=6.51D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.33D-05 Max=1.46D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.62D-05 Max=2.17D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.48D-06 Max=3.44D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.68D-07 Max=6.98D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 61 RMS=1.23D-07 Max=1.11D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=2.21D-08 Max=1.95D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.76D-09 Max=3.75D-08 NDo= 72 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 -0.000468179 0.000225450 -0.000171581 2 6 0.009323405 0.001621435 0.005420944 3 6 0.002384924 0.000048422 0.001082576 4 6 0.002383803 -0.000051480 0.001075872 5 6 0.009321712 -0.001622200 0.005423217 6 6 -0.000469043 -0.000222151 -0.000173372 7 1 -0.000279477 -0.000027947 -0.000132230 8 1 0.001497594 0.000217129 0.000821264 9 1 -0.000512979 -0.000074584 0.000297054 10 1 -0.000513850 0.000075126 0.000295462 11 1 0.001497161 -0.000217548 0.000821855 12 1 -0.000279740 0.000028229 -0.000132698 13 6 -0.007263379 0.000079660 -0.006213758 14 8 -0.004769571 -0.000066266 -0.003336832 15 6 -0.000012727 -0.000002286 0.004795672 16 6 -0.007263631 -0.000076152 -0.006212092 17 1 -0.000409289 -0.000000476 0.001154652 18 1 0.000856079 -0.000000134 0.000443193 19 8 -0.004775357 0.000066901 -0.003339574 20 1 0.000257353 -0.000001027 -0.000697102 21 1 0.000256624 -0.000000413 -0.000695827 22 1 -0.000380815 -0.000001553 -0.000263548 23 1 -0.000380617 0.000001864 -0.000263147 ------------------------------------------------------------------- Cartesian Forces: Max 0.009323405 RMS 0.002788580 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 = 0.000000124 at pt 70 Maximum DWI gradient std dev = 0.003866955 at pt 72 Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27389 NET REACTION COORDINATE UP TO THIS POINT = 2.87736 # 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 0.832232 0.730443 1.434600 2 6 0 1.299822 1.412672 0.374868 3 6 0 2.124370 0.771612 -0.705064 4 6 0 2.124684 -0.772327 -0.704218 5 6 0 1.299257 -1.412614 0.375494 6 6 0 0.831766 -0.729750 1.434860 7 1 0 0.338956 1.226630 2.267482 8 1 0 1.166284 2.488586 0.280372 9 1 0 1.825733 1.148926 -1.701986 10 1 0 1.827354 -1.150828 -1.701072 11 1 0 1.165099 -2.488470 0.281271 12 1 0 0.337912 -1.225333 2.267755 13 6 0 -0.832076 -0.673216 -1.021240 14 8 0 -1.796085 -1.163170 -0.121022 15 6 0 -2.578686 -0.000116 0.274702 16 6 0 -0.832158 0.673454 -1.021077 17 1 0 -3.515825 -0.000048 -0.301749 18 1 0 -2.675658 -0.000291 1.364559 19 8 0 -1.796126 1.163084 -0.120643 20 1 0 3.170744 -1.125630 -0.559528 21 1 0 3.170443 1.125500 -0.561992 22 1 0 -0.316284 -1.452706 -1.536923 23 1 0 -0.316526 1.453144 -1.536623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344288 0.000000 3 C 2.499896 1.502362 0.000000 4 C 2.916041 2.572751 1.543940 0.000000 5 C 2.435675 2.825287 2.572793 1.502357 0.000000 6 C 1.460194 2.435700 2.916194 2.499821 1.344286 7 H 1.087756 2.130695 3.497252 4.001957 3.386355 8 H 2.129530 1.088279 2.199321 3.538574 3.904624 9 H 3.316677 2.158580 1.106979 2.185435 3.339849 10 H 3.789709 3.340562 2.185412 1.106972 2.158599 11 H 3.435458 3.904590 3.538530 2.199350 1.088275 12 H 2.182558 3.386350 4.002108 3.497198 2.130706 13 C 3.281970 3.293179 3.305762 2.975358 2.653329 14 O 3.593575 4.057771 4.410720 3.983128 3.144819 15 C 3.676063 4.129022 4.865618 4.865829 4.128408 16 C 2.967118 2.653383 2.974988 3.306599 3.293178 17 H 4.738578 5.063995 5.707006 5.707341 5.063498 18 H 3.583876 4.333634 5.283884 5.283859 4.332765 19 O 3.084513 3.145269 3.983099 4.411250 4.057310 20 H 3.590292 3.288833 2.171545 1.113552 2.111656 21 H 3.099949 2.111729 1.113542 2.171540 3.289718 22 H 3.862017 3.804883 3.405345 2.667329 2.503781 23 H 3.266512 2.503600 2.667198 3.406629 3.805195 6 7 8 9 10 6 C 0.000000 7 H 2.182555 0.000000 8 H 3.435467 2.495117 0.000000 9 H 3.789089 4.239483 2.481795 0.000000 10 H 3.317012 4.859738 4.196245 2.299755 0.000000 11 H 2.129548 4.292961 4.977056 4.195282 2.481441 12 H 1.087754 2.451963 4.292911 4.858967 4.239761 13 C 2.967152 3.974471 3.960382 3.293564 2.786189 14 O 3.084513 3.996810 4.719329 4.578514 3.952976 15 C 3.675530 3.740148 4.496495 4.962509 4.963971 16 C 3.281654 3.534420 2.997039 2.784617 3.295968 17 H 4.738125 4.792183 5.334258 5.640305 5.641982 18 H 3.583166 3.377646 4.704304 5.566589 5.567670 19 O 3.592802 3.204021 3.270113 3.952050 4.580562 20 H 3.099213 4.641566 4.217327 2.878866 1.763081 21 H 3.591487 4.004181 2.565976 1.763060 2.878031 22 H 3.266830 4.699114 4.586322 3.374014 2.171005 23 H 3.861775 3.866804 2.563656 2.170061 3.376971 11 12 13 14 15 11 H 0.000000 12 H 2.495170 0.000000 13 C 2.996730 3.534287 0.000000 14 O 3.269078 3.203757 1.407039 0.000000 15 C 4.495318 3.738978 2.276659 1.456625 0.000000 16 C 3.960166 3.973772 1.346670 2.261071 2.276643 17 H 5.333218 4.791133 2.858904 2.083992 1.100239 18 H 4.702761 3.376106 3.089281 2.081559 1.094163 19 O 4.718499 3.995384 2.261075 2.326253 1.456616 20 H 2.566493 4.003550 4.054679 4.986290 5.917657 21 H 4.218208 4.642964 4.412079 5.486243 5.917732 22 H 2.563812 3.867201 1.067509 2.068433 3.241985 23 H 4.586531 4.698490 2.247847 3.322366 3.241948 16 17 18 19 20 16 C 0.000000 17 H 2.858865 0.000000 18 H 3.089285 1.866136 0.000000 19 O 1.407036 2.083996 2.081548 0.000000 20 H 4.412817 6.785543 6.256909 5.486403 0.000000 21 H 4.054123 6.785335 6.257467 4.986282 2.251131 22 H 2.247839 3.724639 4.011826 3.322369 3.636158 23 H 1.067511 3.724540 4.011836 2.068417 4.445878 21 22 23 21 H 0.000000 22 H 4.444649 0.000000 23 H 3.635410 2.905849 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8836219 0.9540241 0.8870970 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 373.9213182146 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_TS_IRC.chk" B after Tr= 0.000382 0.000000 0.000400 Rot= 1.000000 0.000000 -0.000170 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.406272518059E-01 A.U. after 11 cycles NFock= 10 Conv=0.40D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.04D-03 Max=4.06D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.21D-04 Max=6.49D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.14D-05 Max=1.43D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.57D-05 Max=2.05D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.38D-06 Max=3.22D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.41D-07 Max=6.79D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 61 RMS=1.17D-07 Max=1.08D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=2.12D-08 Max=1.88D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.62D-09 Max=3.62D-08 NDo= 72 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 -0.000279354 0.000172329 -0.000125509 2 6 0.008333354 0.001196379 0.004807993 3 6 0.002377717 0.000030690 0.001041150 4 6 0.002376620 -0.000033575 0.001035233 5 6 0.008331512 -0.001196927 0.004809543 6 6 -0.000279911 -0.000169305 -0.000127159 7 1 -0.000219059 -0.000017089 -0.000112624 8 1 0.001352310 0.000156774 0.000744637 9 1 -0.000428992 -0.000065864 0.000283777 10 1 -0.000429762 0.000066319 0.000282394 11 1 0.001351898 -0.000157144 0.000745137 12 1 -0.000219214 0.000017320 -0.000113005 13 6 -0.006567438 0.000059527 -0.005460656 14 8 -0.004694365 -0.000105849 -0.003317321 15 6 0.000089989 -0.000002135 0.004523387 16 6 -0.006567761 -0.000056347 -0.005459291 17 1 -0.000367999 -0.000000452 0.001123750 18 1 0.000844290 -0.000000113 0.000395396 19 8 -0.004699790 0.000106450 -0.003319862 20 1 0.000231998 -0.000007207 -0.000603094 21 1 0.000231390 0.000005929 -0.000601978 22 1 -0.000383808 0.000002248 -0.000276140 23 1 -0.000383624 -0.000001958 -0.000275760 ------------------------------------------------------------------- Cartesian Forces: Max 0.008333354 RMS 0.002534514 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 = 0.000000159 at pt 69 Maximum DWI gradient std dev = 0.004351435 at pt 72 Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27390 NET REACTION COORDINATE UP TO THIS POINT = 3.15126 # 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 0.831835 0.730666 1.434495 2 6 0 1.314958 1.414634 0.383477 3 6 0 2.128861 0.771606 -0.703072 4 6 0 2.129174 -0.772326 -0.702237 5 6 0 1.314389 -1.414577 0.384106 6 6 0 0.831369 -0.729967 1.434752 7 1 0 0.334439 1.226372 2.265278 8 1 0 1.195324 2.492846 0.296273 9 1 0 1.816601 1.147777 -1.696560 10 1 0 1.818206 -1.149671 -1.695677 11 1 0 1.194129 -2.492738 0.297182 12 1 0 0.333392 -1.225070 2.265543 13 6 0 -0.844055 -0.673089 -1.031075 14 8 0 -1.802745 -1.163378 -0.125773 15 6 0 -2.578379 -0.000120 0.283102 16 6 0 -0.844138 0.673333 -1.030910 17 1 0 -3.525118 -0.000058 -0.277256 18 1 0 -2.656751 -0.000293 1.374616 19 8 0 -1.802794 1.163293 -0.125398 20 1 0 3.176765 -1.126116 -0.572118 21 1 0 3.176450 1.125959 -0.574560 22 1 0 -0.324846 -1.452659 -1.543116 23 1 0 -0.325083 1.453103 -1.542807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343822 0.000000 3 C 2.500629 1.502169 0.000000 4 C 2.916795 2.573813 1.543932 0.000000 5 C 2.436850 2.829211 2.573852 1.502165 0.000000 6 C 1.460633 2.436873 2.916933 2.500562 1.343821 7 H 1.087809 2.130267 3.498266 4.002750 3.387288 8 H 2.129073 1.088328 2.198374 3.539837 3.910222 9 H 3.308663 2.156250 1.107262 2.184760 3.338719 10 H 3.782403 3.339431 2.184737 1.107255 2.156271 11 H 3.437305 3.910192 3.539798 2.198400 1.088324 12 H 2.182656 3.387282 4.002886 3.498218 2.130276 13 C 3.295174 3.319771 3.321589 2.993003 2.685409 14 O 3.600396 4.077445 4.419838 3.993147 3.168534 15 C 3.672780 4.143630 4.870955 4.871164 4.143010 16 C 2.981676 2.685463 2.992634 3.322429 3.319770 17 H 4.737836 5.085691 5.722260 5.722589 5.085184 18 H 3.564845 4.331148 5.273964 5.273938 4.330273 19 O 3.092200 3.168990 3.993124 4.420377 4.076988 20 H 3.601782 3.291641 2.171773 1.113349 2.113296 21 H 3.112840 2.113367 1.113339 2.171768 3.292511 22 H 3.869235 3.823883 3.416680 2.681817 2.530360 23 H 3.274859 2.530174 2.681685 3.417962 3.824192 6 7 8 9 10 6 C 0.000000 7 H 2.182653 0.000000 8 H 3.437313 2.494405 0.000000 9 H 3.781761 4.230738 2.483260 0.000000 10 H 3.309015 4.851423 4.198068 2.297449 0.000000 11 H 2.129089 4.294676 4.985584 4.197122 2.482900 12 H 1.087806 2.451442 4.294630 4.850626 4.231031 13 C 2.981708 3.982806 3.993001 3.292038 2.785042 14 O 3.092191 3.999448 4.747053 4.572579 3.946654 15 C 3.672241 3.730658 4.522818 4.955055 4.956510 16 C 3.294854 3.543973 3.038329 2.783472 3.294440 17 H 4.737375 4.781714 5.368992 5.644990 5.646649 18 H 3.564130 3.353386 4.713496 5.546266 5.547343 19 O 3.599627 3.207346 3.306694 3.945733 4.574628 20 H 3.112128 4.654442 4.216290 2.878369 1.763129 21 H 3.602943 4.018929 2.559608 1.763109 2.877537 22 H 3.275181 4.702735 4.610995 3.372181 2.169735 23 H 3.868983 3.871419 2.602867 2.168795 3.375128 11 12 13 14 15 11 H 0.000000 12 H 2.494453 0.000000 13 C 3.038023 3.543834 0.000000 14 O 3.305654 3.207067 1.406785 0.000000 15 C 4.521632 3.729475 2.277680 1.456693 0.000000 16 C 3.992789 3.982099 1.346422 2.260909 2.277665 17 H 5.367935 4.780647 2.865190 2.083946 1.100144 18 H 4.711944 3.351832 3.086401 2.081648 1.094325 19 O 4.746228 3.998020 2.260914 2.326671 1.456685 20 H 2.560114 4.018319 4.072207 4.999614 5.926293 21 H 4.217167 4.655803 4.428255 5.498624 5.926356 22 H 2.603027 3.871816 1.067470 2.068026 3.243971 23 H 4.611207 4.702098 2.247642 3.322265 3.243939 16 17 18 19 20 16 C 0.000000 17 H 2.865154 0.000000 18 H 3.086405 1.866212 0.000000 19 O 1.406782 2.083950 2.081638 0.000000 20 H 4.429014 6.802220 6.251973 5.498815 0.000000 21 H 4.071640 6.802009 6.252517 4.999601 2.252076 22 H 2.247634 3.735531 4.007531 3.322267 3.648390 23 H 1.067472 3.735441 4.007542 2.068011 4.456181 21 22 23 21 H 0.000000 22 H 4.454935 0.000000 23 H 3.647638 2.905762 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8779380 0.9478655 0.8824341 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 373.4681168180 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_TS_IRC.chk" B after Tr= 0.000408 0.000000 0.000427 Rot= 1.000000 0.000000 -0.000173 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.423523827301E-01 A.U. after 11 cycles NFock= 10 Conv=0.50D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.03D-03 Max=4.06D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.20D-04 Max=6.47D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.95D-05 Max=1.39D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.52D-05 Max=1.95D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.30D-06 Max=3.01D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.15D-07 Max=6.57D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 61 RMS=1.12D-07 Max=1.04D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=2.04D-08 Max=1.82D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.49D-09 Max=3.47D-08 NDo= 72 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 -0.000091700 0.000133495 -0.000086032 2 6 0.007416371 0.000870497 0.004244485 3 6 0.002341351 0.000019346 0.001006467 4 6 0.002340265 -0.000021997 0.001001317 5 6 0.007414442 -0.000870907 0.004245498 6 6 -0.000092060 -0.000130779 -0.000087502 7 1 -0.000168446 -0.000009980 -0.000095764 8 1 0.001205502 0.000107739 0.000666498 9 1 -0.000349744 -0.000057154 0.000267712 10 1 -0.000350422 0.000057538 0.000266523 11 1 0.001205110 -0.000108060 0.000666909 12 1 -0.000168526 0.000010170 -0.000096068 13 6 -0.005933791 0.000045318 -0.004792026 14 8 -0.004590640 -0.000135269 -0.003256540 15 6 0.000182242 -0.000001969 0.004242114 16 6 -0.005934147 -0.000042451 -0.004790880 17 1 -0.000323531 -0.000000427 0.001086654 18 1 0.000825443 -0.000000093 0.000345217 19 8 -0.004595718 0.000135834 -0.003258858 20 1 0.000210506 -0.000010038 -0.000513019 21 1 0.000210010 0.000008918 -0.000512052 22 1 -0.000376335 0.000004522 -0.000275501 23 1 -0.000376179 -0.000004253 -0.000275153 ------------------------------------------------------------------- Cartesian Forces: Max 0.007416371 RMS 0.002302570 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 = 0.000000174 at pt 69 Maximum DWI gradient std dev = 0.004882508 at pt 72 Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27390 NET REACTION COORDINATE UP TO THIS POINT = 3.42516 # 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 0.831786 0.730839 1.434458 2 6 0 1.329814 1.416199 0.391843 3 6 0 2.133729 0.771583 -0.700939 4 6 0 2.134039 -0.772309 -0.700114 5 6 0 1.329241 -1.416142 0.392474 6 6 0 0.831320 -0.730135 1.434712 7 1 0 0.330636 1.226222 2.263226 8 1 0 1.223775 2.496444 0.311897 9 1 0 1.808439 1.146704 -1.690936 10 1 0 1.810030 -1.148590 -1.690082 11 1 0 1.222570 -2.496343 0.312816 12 1 0 0.329587 -1.224916 2.263485 13 6 0 -0.856011 -0.672984 -1.040612 14 8 0 -1.809913 -1.163650 -0.130900 15 6 0 -2.577853 -0.000124 0.291775 16 6 0 -0.856094 0.673234 -1.040444 17 1 0 -3.534485 -0.000068 -0.251301 18 1 0 -2.636424 -0.000296 1.384714 19 8 0 -1.809969 1.163566 -0.130528 20 1 0 3.182847 -1.126673 -0.583850 21 1 0 3.182519 1.126489 -0.586270 22 1 0 -0.334056 -1.452539 -1.549832 23 1 0 -0.334290 1.452989 -1.549515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343427 0.000000 3 C 2.501327 1.501993 0.000000 4 C 2.917484 2.574629 1.543892 0.000000 5 C 2.437769 2.832341 2.574664 1.501989 0.000000 6 C 1.460973 2.437790 2.917607 2.501268 1.343426 7 H 1.087848 2.129911 3.499159 4.003470 3.388070 8 H 2.128652 1.088377 2.197498 3.540832 3.914837 9 H 3.300740 2.153992 1.107530 2.184114 3.337426 10 H 3.775177 3.338138 2.184091 1.107523 2.154015 11 H 3.438822 3.914809 3.540799 2.197521 1.088374 12 H 2.182765 3.388064 4.003591 3.499117 2.129919 13 C 3.308375 3.345809 3.337768 3.011013 2.716863 14 O 3.608048 4.097166 4.429716 4.003987 3.192486 15 C 3.669560 4.157625 4.876476 4.876683 4.156998 16 C 2.996231 2.716917 3.010644 3.338610 3.345809 17 H 4.737123 5.106941 5.738142 5.738463 5.106422 18 H 3.544787 4.327042 5.263089 5.263063 4.326160 19 O 3.100856 3.192951 4.003970 4.430264 4.096714 20 H 3.612672 3.294223 2.172035 1.113144 2.114912 21 H 3.125032 2.114983 1.113134 2.172028 3.295080 22 H 3.877152 3.842944 3.428892 2.697448 2.557428 23 H 3.284103 2.557238 2.697315 3.430172 3.843250 6 7 8 9 10 6 C 0.000000 7 H 2.182762 0.000000 8 H 3.438829 2.493761 0.000000 9 H 3.774515 4.222040 2.484949 0.000000 10 H 3.301108 4.843241 4.199749 2.295295 0.000000 11 H 2.128666 4.296177 4.992787 4.198816 2.484582 12 H 1.087846 2.451138 4.296136 4.842420 4.222348 13 C 2.996261 3.991298 4.024930 3.291425 2.784921 14 O 3.100837 4.003159 4.774476 4.567705 3.941480 15 C 3.669016 3.721539 4.548145 4.948325 4.949772 16 C 3.308052 3.553641 3.078763 2.783353 3.293826 17 H 4.736653 4.771351 5.402851 5.651060 5.652701 18 H 3.544067 3.328599 4.720782 5.525581 5.526654 19 O 3.607282 3.211880 3.343039 3.940563 4.569756 20 H 3.124342 4.666590 4.215128 2.877999 1.763195 21 H 3.613801 4.032718 2.553460 1.763176 2.877171 22 H 3.284429 4.707121 4.635443 3.371388 2.170060 23 H 3.876891 3.876924 2.642199 2.169124 3.374327 11 12 13 14 15 11 H 0.000000 12 H 2.493803 0.000000 13 C 3.078458 3.553495 0.000000 14 O 3.341992 3.211587 1.406506 0.000000 15 C 4.546951 3.720344 2.278757 1.456770 0.000000 16 C 4.024721 3.990584 1.346217 2.260793 2.278743 17 H 5.401776 4.770267 2.872290 2.083883 1.100035 18 H 4.719222 3.327034 3.082951 2.081730 1.094508 19 O 4.773655 4.001730 2.260797 2.327216 1.456763 20 H 2.553956 4.032128 4.089845 5.013400 5.934770 21 H 4.216002 4.667915 4.444575 5.511486 5.934821 22 H 2.642361 3.877321 1.067449 2.067602 3.245866 23 H 4.635657 4.706472 2.247429 3.322159 3.245838 16 17 18 19 20 16 C 0.000000 17 H 2.872257 0.000000 18 H 3.082955 1.866295 0.000000 19 O 1.406503 2.083887 2.081720 0.000000 20 H 4.445356 6.819265 6.245629 5.511707 0.000000 21 H 4.089268 6.819052 6.246160 5.013383 2.253164 22 H 2.247422 3.746812 4.002683 3.322160 3.661682 23 H 1.067451 3.746730 4.002694 2.067588 4.467372 21 22 23 21 H 0.000000 22 H 4.466110 0.000000 23 H 3.660926 2.905528 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8725382 0.9415996 0.8776930 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 373.0142284847 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_TS_IRC.chk" B after Tr= 0.000435 0.000000 0.000453 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=911009. 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) = -0.439135693305E-01 A.U. after 11 cycles NFock= 10 Conv=0.39D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.03D-03 Max=4.05D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.19D-04 Max=6.43D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.77D-05 Max=1.36D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.48D-05 Max=1.86D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.22D-06 Max=2.82D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.91D-07 Max=6.33D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 58 RMS=1.07D-07 Max=1.01D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.98D-08 Max=1.81D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.35D-09 Max=3.31D-08 NDo= 72 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 0.000088364 0.000104768 -0.000049397 2 6 0.006569224 0.000624737 0.003727325 3 6 0.002285040 0.000012547 0.000977154 4 6 0.002283961 -0.000014931 0.000972735 5 6 0.006567258 -0.000625053 0.003727943 6 6 0.000088115 -0.000102375 -0.000050660 7 1 -0.000125438 -0.000005548 -0.000080720 8 1 0.001062458 0.000069365 0.000589578 9 1 -0.000276547 -0.000049036 0.000249473 10 1 -0.000277137 0.000049360 0.000248465 11 1 0.001062087 -0.000069646 0.000589908 12 1 -0.000125468 0.000005707 -0.000080960 13 6 -0.005358548 0.000035208 -0.004201946 14 8 -0.004460574 -0.000152203 -0.003158036 15 6 0.000259983 -0.000001805 0.003953662 16 6 -0.005358934 -0.000032628 -0.004200972 17 1 -0.000277114 -0.000000399 0.001043881 18 1 0.000799678 -0.000000075 0.000293489 19 8 -0.004465303 0.000152726 -0.003160134 20 1 0.000192626 -0.000010961 -0.000428517 21 1 0.000192232 0.000009989 -0.000427688 22 1 -0.000363046 0.000005726 -0.000267449 23 1 -0.000362917 -0.000005474 -0.000267135 ------------------------------------------------------------------- Cartesian Forces: Max 0.006569224 RMS 0.002090505 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 = 0.000000178 at pt 69 Maximum DWI gradient std dev = 0.005481224 at pt 72 Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27390 NET REACTION COORDINATE UP TO THIS POINT = 3.69905 # 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 0.832140 0.730972 1.434499 2 6 0 1.344351 1.417433 0.399944 3 6 0 2.138974 0.771551 -0.698644 4 6 0 2.139281 -0.772282 -0.697829 5 6 0 1.343773 -1.417377 0.400576 6 6 0 0.831673 -0.730263 1.434751 7 1 0 0.327550 1.226147 2.261340 8 1 0 1.251399 2.499432 0.327102 9 1 0 1.801369 1.145708 -1.685157 10 1 0 1.802944 -1.147587 -1.684330 11 1 0 1.250183 -2.499338 0.328029 12 1 0 0.326501 -1.224836 2.261593 13 6 0 -0.867961 -0.672895 -1.049871 14 8 0 -1.817590 -1.163976 -0.136377 15 6 0 -2.577101 -0.000128 0.300689 16 6 0 -0.868045 0.673151 -1.049701 17 1 0 -3.543832 -0.000079 -0.223942 18 1 0 -2.614727 -0.000298 1.394751 19 8 0 -1.817654 1.163892 -0.136008 20 1 0 3.189025 -1.127268 -0.594593 21 1 0 3.188686 1.127059 -0.596994 22 1 0 -0.343846 -1.452367 -1.556975 23 1 0 -0.344076 1.452825 -1.556650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343091 0.000000 3 C 2.501952 1.501828 0.000000 4 C 2.918084 2.575242 1.543833 0.000000 5 C 2.438477 2.834811 2.575274 1.501824 0.000000 6 C 1.461235 2.438496 2.918194 2.501900 1.343089 7 H 1.087876 2.129617 3.499917 4.004094 3.388712 8 H 2.128276 1.088424 2.196705 3.541600 3.918587 9 H 3.292972 2.151824 1.107780 2.183503 3.336028 10 H 3.768095 3.336740 2.183480 1.107773 2.151850 11 H 3.440050 3.918563 3.541571 2.196726 1.088422 12 H 2.182874 3.388708 4.004201 3.499879 2.129624 13 C 3.321638 3.371314 3.354317 3.029409 2.747693 14 O 3.616566 4.116938 4.440361 4.015654 3.216636 15 C 3.666464 4.170985 4.882163 4.882369 4.170352 16 C 3.010851 2.747749 3.029041 3.355161 3.371314 17 H 4.736454 5.127660 5.754566 5.754880 5.127128 18 H 3.523809 4.321331 5.251260 5.251233 4.320442 19 O 3.110518 3.217110 4.015643 4.440917 4.116491 20 H 3.622869 3.296579 2.172314 1.112940 2.116478 21 H 3.136424 2.116548 1.112930 2.172306 3.297424 22 H 3.885722 3.862033 3.441938 2.714143 2.584820 23 H 3.294166 2.584627 2.714009 3.443216 3.862335 6 7 8 9 10 6 C 0.000000 7 H 2.182872 0.000000 8 H 3.440056 2.493197 0.000000 9 H 3.767413 4.213484 2.486809 0.000000 10 H 3.293356 4.835257 4.201286 2.293295 0.000000 11 H 2.128288 4.297462 4.998770 4.200367 2.486436 12 H 1.087874 2.450983 4.297425 4.834413 4.213806 13 C 3.010878 3.999965 4.056033 3.291842 2.785966 14 O 3.110489 4.007911 4.801464 4.564013 3.937600 15 C 3.665915 3.712802 4.572299 4.942421 4.943861 16 C 3.321312 3.563459 3.118162 2.784400 3.294242 17 H 4.735976 4.761076 5.435572 5.658546 5.660170 18 H 3.523084 3.303352 4.726040 5.504640 5.505709 19 O 3.615804 3.217616 3.378938 3.936688 4.566067 20 H 3.135755 4.677922 4.213890 2.877732 1.763281 21 H 3.623967 4.045490 2.547634 1.763263 2.876907 22 H 3.294496 4.712191 4.659535 3.371701 2.172054 23 H 3.885452 3.883235 2.681315 2.171121 3.374632 11 12 13 14 15 11 H 0.000000 12 H 2.493233 0.000000 13 C 3.117858 3.563308 0.000000 14 O 3.377884 3.217310 1.406210 0.000000 15 C 4.571095 3.711598 2.279866 1.456855 0.000000 16 C 4.055826 3.999245 1.346047 2.260715 2.279853 17 H 5.434478 4.759978 2.880126 2.083803 1.099911 18 H 4.724472 3.301777 3.078921 2.081808 1.094708 19 O 4.800647 4.006484 2.260719 2.327868 1.456849 20 H 2.548120 4.044918 4.107660 5.027674 5.943079 21 H 4.214762 4.679212 4.461089 5.524835 5.943121 22 H 2.681478 3.883632 1.067440 2.067169 3.247668 23 H 4.659751 4.711531 2.247214 3.322057 3.247643 16 17 18 19 20 16 C 0.000000 17 H 2.880095 0.000000 18 H 3.078924 1.866387 0.000000 19 O 1.406206 2.083807 2.081799 0.000000 20 H 4.461889 6.836615 6.237876 5.525084 0.000000 21 H 4.107072 6.836403 6.238396 5.027653 2.254328 22 H 2.247207 3.758461 3.997261 3.322058 3.676010 23 H 1.067442 3.758388 3.997273 2.067157 4.479424 21 22 23 21 H 0.000000 22 H 4.478145 0.000000 23 H 3.675251 2.905192 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8673975 0.9352338 0.8728696 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 372.5593370564 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_TS_IRC.chk" B after Tr= 0.000462 0.000000 0.000479 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=911009. 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) = -0.453238631412E-01 A.U. after 11 cycles NFock= 10 Conv=0.31D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.02D-03 Max=4.04D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.18D-04 Max=6.39D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.58D-05 Max=1.33D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.43D-05 Max=1.78D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.14D-06 Max=2.63D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.67D-07 Max=6.09D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 55 RMS=1.03D-07 Max=9.69D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.92D-08 Max=1.79D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.22D-09 Max=3.21D-08 NDo= 72 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 0.000255301 0.000083138 -0.000013109 2 6 0.005789870 0.000442236 0.003254215 3 6 0.002214950 0.000008638 0.000950857 4 6 0.002213897 -0.000010748 0.000947129 5 6 0.005787905 -0.000442496 0.003254545 6 6 0.000255094 -0.000081061 -0.000014174 7 1 -0.000088600 -0.000002939 -0.000066919 8 1 0.000926471 0.000040503 0.000515612 9 1 -0.000210106 -0.000041712 0.000229614 10 1 -0.000210614 0.000041982 0.000228767 11 1 0.000926121 -0.000040744 0.000515870 12 1 -0.000088602 0.000003074 -0.000067105 13 6 -0.004838272 0.000027955 -0.003684335 14 8 -0.004305839 -0.000156490 -0.003025972 15 6 0.000321236 -0.000001637 0.003660095 16 6 -0.004838678 -0.000025633 -0.003683507 17 1 -0.000229821 -0.000000370 0.000995819 18 1 0.000767281 -0.000000057 0.000241148 19 8 -0.004310228 0.000156961 -0.003027841 20 1 0.000177977 -0.000010825 -0.000350631 21 1 0.000177670 0.000009991 -0.000349933 22 1 -0.000346556 0.000006150 -0.000255213 23 1 -0.000346455 -0.000005915 -0.000254932 ------------------------------------------------------------------- Cartesian Forces: Max 0.005789870 RMS 0.001896408 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 = 0.000000176 at pt 70 Maximum DWI gradient std dev = 0.006174853 at pt 72 Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27389 NET REACTION COORDINATE UP TO THIS POINT = 3.97295 # 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 0.832946 0.731075 1.434634 2 6 0 1.358526 1.418395 0.407754 3 6 0 2.144600 0.771514 -0.696170 4 6 0 2.144904 -0.772250 -0.695364 5 6 0 1.357943 -1.418340 0.408387 6 6 0 0.832478 -0.730361 1.434882 7 1 0 0.325197 1.226118 2.259643 8 1 0 1.277991 2.501870 0.341757 9 1 0 1.795499 1.144785 -1.679270 10 1 0 1.797061 -1.146659 -1.678468 11 1 0 1.276764 -2.501784 0.342692 12 1 0 0.324148 -1.224803 2.259891 13 6 0 -0.879926 -0.672821 -1.058878 14 8 0 -1.825768 -1.164341 -0.142169 15 6 0 -2.576126 -0.000132 0.309801 16 6 0 -0.880012 0.673082 -1.058706 17 1 0 -3.553062 -0.000090 -0.195274 18 1 0 -2.591746 -0.000300 1.404614 19 8 0 -1.825841 1.164258 -0.141804 20 1 0 3.195342 -1.127876 -0.604230 21 1 0 3.194992 1.127643 -0.606613 22 1 0 -0.354174 -1.452163 -1.564481 23 1 0 -0.354401 1.452628 -1.564148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342805 0.000000 3 C 2.502478 1.501671 0.000000 4 C 2.918580 2.575692 1.543765 0.000000 5 C 2.439014 2.836736 2.575721 1.501668 0.000000 6 C 1.461436 2.439031 2.918677 2.502432 1.342804 7 H 1.087896 2.129374 3.500532 4.004607 3.389229 8 H 2.127947 1.088467 2.196005 3.542178 3.921592 9 H 3.285432 2.149763 1.108011 2.182930 3.334573 10 H 3.761224 3.335287 2.182907 1.108003 2.149791 11 H 3.441030 3.921571 3.542154 2.196022 1.088465 12 H 2.182976 3.389225 4.004700 3.500498 2.129379 13 C 3.335034 3.396301 3.371263 3.048217 2.777899 14 O 3.625971 4.136746 4.451772 4.028151 3.240933 15 C 3.663561 4.183694 4.888012 4.888215 4.183053 16 C 3.025612 2.777957 3.047851 3.372109 3.396300 17 H 4.735849 5.147760 5.771449 5.771754 5.147214 18 H 3.502046 4.314055 5.238508 5.238480 4.313160 19 O 3.121210 3.241418 4.028147 4.452337 4.136303 20 H 3.632297 3.298712 2.172601 1.112742 2.117970 21 H 3.146938 2.118039 1.112732 2.172592 3.299546 22 H 3.894929 3.881128 3.455803 2.731857 2.612412 23 H 3.305015 2.612219 2.731722 3.457079 3.881427 6 7 8 9 10 6 C 0.000000 7 H 2.182974 0.000000 8 H 3.441035 2.492719 0.000000 9 H 3.760522 4.205169 2.488784 0.000000 10 H 3.285830 4.827543 4.202679 2.291445 0.000000 11 H 2.127958 4.298538 5.003654 4.201772 2.488406 12 H 1.087893 2.450921 4.298505 4.826677 4.205503 13 C 3.025637 4.008849 4.086202 3.293399 2.788310 14 O 3.121170 4.013682 4.827899 4.561614 3.935152 15 C 3.663007 3.704490 4.595133 4.937443 4.938876 16 C 3.334705 3.573488 3.156381 2.786747 3.295798 17 H 4.735363 4.750905 5.466926 5.667459 5.669066 18 H 3.501316 3.277763 4.729206 5.483565 5.484630 19 O 3.625214 3.224553 3.414207 3.934245 4.563671 20 H 3.146287 4.688367 4.212622 2.877544 1.763386 21 H 3.633367 4.057197 2.542204 1.763369 2.876723 22 H 3.305348 4.717908 4.683171 3.373190 2.175808 23 H 3.894651 3.890314 2.719943 2.174878 3.376115 11 12 13 14 15 11 H 0.000000 12 H 2.492751 0.000000 13 C 3.156075 3.573332 0.000000 14 O 3.413143 3.224235 1.405903 0.000000 15 C 4.593920 3.703277 2.280983 1.456947 0.000000 16 C 4.085997 4.008124 1.345903 2.260668 2.280972 17 H 5.465811 4.749791 2.888605 2.083709 1.099775 18 H 4.727628 3.276178 3.074314 2.081887 1.094925 19 O 4.827085 4.012257 2.260672 2.328599 1.456941 20 H 2.542681 4.056641 4.125723 5.042458 5.951227 21 H 4.213492 4.689626 4.477854 5.538676 5.951260 22 H 2.720105 3.890711 1.067438 2.066737 3.249368 23 H 4.683387 4.717239 2.247000 3.321968 3.249347 16 17 18 19 20 16 C 0.000000 17 H 2.888577 0.000000 18 H 3.074317 1.866486 0.000000 19 O 1.405900 2.083713 2.081878 0.000000 20 H 4.478672 6.854203 6.228745 5.538952 0.000000 21 H 4.125127 6.853993 6.229256 5.042435 2.255520 22 H 2.246994 3.770428 3.991261 3.321968 3.691383 23 H 1.067440 3.770363 3.991273 2.066725 4.492340 21 22 23 21 H 0.000000 22 H 4.491046 0.000000 23 H 3.690621 2.904791 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8624910 0.9287734 0.8679607 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 372.1029842294 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_TS_IRC.chk" B after Tr= 0.000489 0.000000 0.000504 Rot= 1.000000 0.000000 -0.000173 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.465956993182E-01 A.U. after 11 cycles NFock= 10 Conv=0.31D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.02D-03 Max=4.03D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.16D-04 Max=6.34D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.39D-05 Max=1.31D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.39D-05 Max=1.71D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.08D-06 Max=2.46D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.48D-07 Max=5.83D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=9.97D-08 Max=9.30D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.87D-08 Max=1.78D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.09D-09 Max=3.16D-08 NDo= 72 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 0.000404734 0.000066473 0.000024100 2 6 0.005076838 0.000308620 0.002823408 3 6 0.002135167 0.000006370 0.000925045 4 6 0.002134161 -0.000008219 0.000921960 5 6 0.005074905 -0.000308844 0.002823531 6 6 0.000404517 -0.000064694 0.000023211 7 1 -0.000057068 -0.000001512 -0.000054087 8 1 0.000799587 0.000019788 0.000445758 9 1 -0.000150791 -0.000035195 0.000208704 10 1 -0.000151219 0.000035416 0.000208001 11 1 0.000799259 -0.000019994 0.000445954 12 1 -0.000057058 0.000001628 -0.000054230 13 6 -0.004369412 0.000022689 -0.003232721 14 8 -0.004128149 -0.000149459 -0.002865037 15 6 0.000365361 -0.000001473 0.003363649 16 6 -0.004369831 -0.000020596 -0.003232014 17 1 -0.000182694 -0.000000342 0.000942841 18 1 0.000728693 -0.000000041 0.000189224 19 8 -0.004132203 0.000149872 -0.002866676 20 1 0.000166091 -0.000010132 -0.000279999 21 1 0.000165858 0.000009424 -0.000279426 22 1 -0.000328409 0.000006026 -0.000240720 23 1 -0.000328339 -0.000005805 -0.000240476 ------------------------------------------------------------------- Cartesian Forces: Max 0.005076838 RMS 0.001718595 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 = 0.000000172 at pt 70 Maximum DWI gradient std dev = 0.006991404 at pt 72 Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27389 NET REACTION COORDINATE UP TO THIS POINT = 4.24684 # 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 0.834246 0.731154 1.434881 2 6 0 1.372299 1.419136 0.415248 3 6 0 2.150613 0.771476 -0.693503 4 6 0 2.150915 -0.772217 -0.692704 5 6 0 1.371711 -1.419082 0.415881 6 6 0 0.833778 -0.730435 1.435127 7 1 0 0.323599 1.226115 2.258166 8 1 0 1.303371 2.503825 0.355744 9 1 0 1.790928 1.143934 -1.673327 10 1 0 1.792478 -1.145802 -1.672548 11 1 0 1.302132 -2.503744 0.356685 12 1 0 0.322550 -1.224797 2.258409 13 6 0 -0.891930 -0.672757 -1.067664 14 8 0 -1.834434 -1.164728 -0.148235 15 6 0 -2.574935 -0.000136 0.319058 16 6 0 -0.892017 0.673025 -1.067490 17 1 0 -3.562077 -0.000101 -0.165427 18 1 0 -2.567604 -0.000302 1.414188 19 8 0 -1.834515 1.164647 -0.147873 20 1 0 3.201840 -1.128478 -0.612661 21 1 0 3.201482 1.128223 -0.615027 22 1 0 -0.365017 -1.451942 -1.572305 23 1 0 -0.365242 1.452414 -1.571964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342562 0.000000 3 C 2.502891 1.501520 0.000000 4 C 2.918966 2.576010 1.543694 0.000000 5 C 2.439415 2.838218 2.576037 1.501517 0.000000 6 C 1.461589 2.439430 2.919051 2.502851 1.342561 7 H 1.087908 2.129173 3.501003 4.005003 3.389634 8 H 2.127669 1.088504 2.195397 3.542601 3.923963 9 H 3.278198 2.147820 1.108221 2.182394 3.333104 10 H 3.754636 3.333819 2.182372 1.108213 2.147851 11 H 3.441800 3.923945 3.542581 2.195413 1.088502 12 H 2.183065 3.389631 4.005085 3.500974 2.129178 13 C 3.348639 3.420786 3.388639 3.067473 2.807486 14 O 3.636273 4.156562 4.463945 4.041475 3.265317 15 C 3.660924 4.195741 4.894023 4.894224 4.195092 16 C 3.040596 2.807547 3.067109 3.389487 3.420784 17 H 4.735333 5.167155 5.788698 5.788995 5.166594 18 H 3.479661 4.305290 5.224899 5.224870 4.304388 19 O 3.132940 3.265812 4.041478 4.464520 4.156123 20 H 3.640901 3.300629 2.172888 1.112552 2.119368 21 H 3.156516 2.119435 1.112543 2.172877 3.301453 22 H 3.904780 3.900221 3.470487 2.750571 2.640111 23 H 3.316641 2.639918 2.750436 3.471762 3.900516 6 7 8 9 10 6 C 0.000000 7 H 2.183063 0.000000 8 H 3.441805 2.492329 0.000000 9 H 3.753916 4.197195 2.490812 0.000000 10 H 3.278610 4.820177 4.203923 2.289736 0.000000 11 H 2.127679 4.299419 5.007569 4.203025 2.490429 12 H 1.087906 2.450912 4.299391 4.819291 4.197541 13 C 3.040618 4.018006 4.115350 3.296198 2.792078 14 O 3.132891 4.020448 4.853668 4.560601 3.934257 15 C 3.660365 3.696664 4.616538 4.933483 4.934910 16 C 3.348307 3.583800 3.193298 2.790518 3.298596 17 H 4.734839 4.740874 5.496712 5.677785 5.679375 18 H 3.478927 3.251991 4.730264 5.462493 5.463554 19 O 3.635521 3.232686 3.448675 3.933355 4.562662 20 H 3.155882 4.697875 4.211368 2.877419 1.763509 21 H 3.641945 4.067804 2.537224 1.763493 2.876600 22 H 3.316976 4.724265 4.706270 3.375926 2.181411 23 H 3.904494 3.898154 2.757860 2.180483 3.378846 11 12 13 14 15 11 H 0.000000 12 H 2.492356 0.000000 13 C 3.192991 3.583639 0.000000 14 O 3.447601 3.232356 1.405596 0.000000 15 C 4.615313 3.695442 2.282087 1.457044 0.000000 16 C 4.115145 4.017276 1.345782 2.260645 2.282076 17 H 5.495576 4.739746 2.897617 2.083603 1.099625 18 H 4.728677 3.250397 3.069148 2.081968 1.095155 19 O 4.852857 4.019025 2.260649 2.329375 1.457039 20 H 2.537692 4.067263 4.144112 5.057773 5.959227 21 H 4.212236 4.699104 4.494934 5.553015 5.959253 22 H 2.758020 3.898553 1.067440 2.066314 3.250958 23 H 4.706486 4.723587 2.246791 3.321891 3.250939 16 17 18 19 20 16 C 0.000000 17 H 2.897592 0.000000 18 H 3.069151 1.866591 0.000000 19 O 1.405593 2.083606 2.081961 0.000000 20 H 4.495770 6.871959 6.218310 5.553316 0.000000 21 H 4.143508 6.871753 6.218813 5.057749 2.256702 22 H 2.246786 3.782636 3.984693 3.321891 3.707832 23 H 1.067442 3.782578 3.984706 2.066302 4.506145 21 22 23 21 H 0.000000 22 H 4.504836 0.000000 23 H 3.707068 2.904356 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8577937 0.9222229 0.8629647 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 371.6446513264 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_TS_IRC.chk" B after Tr= 0.000517 0.000000 0.000525 Rot= 1.000000 0.000000 -0.000170 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.477408149765E-01 A.U. after 11 cycles NFock= 10 Conv=0.28D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.01D-03 Max=4.01D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.15D-04 Max=6.27D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.19D-05 Max=1.28D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.35D-05 Max=1.64D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.02D-06 Max=2.33D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.32D-07 Max=5.58D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=9.65D-08 Max=8.92D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.82D-08 Max=1.75D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.96D-09 Max=3.10D-08 NDo= 72 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 0.000533461 0.000053251 0.000062347 2 6 0.004428744 0.000212077 0.002433509 3 6 0.002048388 0.000004884 0.000897620 4 6 0.002047463 -0.000006492 0.000895124 5 6 0.004426865 -0.000212277 0.002433481 6 6 0.000533206 -0.000051743 0.000061610 7 1 -0.000030301 -0.000000803 -0.000042164 8 1 0.000683070 0.000005816 0.000380831 9 1 -0.000098774 -0.000029414 0.000187268 10 1 -0.000099122 0.000029588 0.000186693 11 1 0.000682763 -0.000005993 0.000380974 12 1 -0.000030291 0.000000904 -0.000042276 13 6 -0.003948100 0.000018812 -0.002840367 14 8 -0.003929503 -0.000133366 -0.002680305 15 6 0.000392578 -0.000001316 0.003066724 16 6 -0.003948533 -0.000016919 -0.002839766 17 1 -0.000136794 -0.000000313 0.000885367 18 1 0.000684515 -0.000000027 0.000138826 19 8 -0.003933228 0.000133717 -0.002681717 20 1 0.000156428 -0.000009181 -0.000217017 21 1 0.000156253 0.000008588 -0.000216563 22 1 -0.000309564 0.000005550 -0.000225204 23 1 -0.000309524 -0.000005342 -0.000224996 ------------------------------------------------------------------- Cartesian Forces: Max 0.004428744 RMS 0.001555544 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 = 0.000000166 at pt 70 Maximum DWI gradient std dev = 0.007953443 at pt 72 Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27389 NET REACTION COORDINATE UP TO THIS POINT = 4.52073 # 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 0.836076 0.731214 1.435266 2 6 0 1.385635 1.419700 0.422402 3 6 0 2.157021 0.771439 -0.690633 4 6 0 2.157320 -0.772185 -0.689842 5 6 0 1.385041 -1.419646 0.423034 6 6 0 0.835607 -0.730491 1.435509 7 1 0 0.322775 1.226124 2.256939 8 1 0 1.327391 2.505361 0.368956 9 1 0 1.787738 1.143149 -1.667379 10 1 0 1.789276 -1.145012 -1.666622 11 1 0 1.326139 -2.505285 0.369902 12 1 0 0.321727 -1.224802 2.257179 13 6 0 -0.904000 -0.672703 -1.076262 14 8 0 -1.843563 -1.165122 -0.154522 15 6 0 -2.573545 -0.000140 0.328400 16 6 0 -0.904088 0.672976 -1.076087 17 1 0 -3.570779 -0.000113 -0.134575 18 1 0 -2.542464 -0.000304 1.423353 19 8 0 -1.843652 1.165041 -0.154164 20 1 0 3.208563 -1.129061 -0.619803 21 1 0 3.208198 1.128784 -0.622155 22 1 0 -0.376365 -1.451716 -1.580417 23 1 0 -0.376589 1.452196 -1.580069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342356 0.000000 3 C 2.503190 1.501374 0.000000 4 C 2.919243 2.576226 1.543624 0.000000 5 C 2.439708 2.839346 2.576250 1.501371 0.000000 6 C 1.461705 2.439721 2.919317 2.503155 1.342355 7 H 1.087916 2.129007 3.501340 4.005286 3.389943 8 H 2.127440 1.088535 2.194880 3.542900 3.925802 9 H 3.271354 2.146008 1.108409 2.181897 3.331653 10 H 3.748402 3.332370 2.181874 1.108402 2.146041 11 H 3.442396 3.925787 3.542884 2.194893 1.088534 12 H 2.183139 3.389940 4.005356 3.501314 2.129011 13 C 3.362532 3.444789 3.406480 3.087215 2.836463 14 O 3.647462 4.176345 4.476869 4.055617 3.289717 15 C 3.658627 4.207124 4.900206 4.900404 4.206466 16 C 3.055889 2.836529 3.086853 3.407330 3.444785 17 H 4.734935 5.185762 5.806220 5.806508 5.185186 18 H 3.456848 4.295146 5.210536 5.210505 4.294236 19 O 3.145701 3.290224 4.055627 4.477452 4.175910 20 H 3.648647 3.302338 2.173168 1.112375 2.120656 21 H 3.165123 2.120723 1.112365 2.173156 3.303153 22 H 3.915296 3.919305 3.485998 2.770279 2.667845 23 H 3.329056 2.667654 2.770145 3.487272 3.919597 6 7 8 9 10 6 C 0.000000 7 H 2.183137 0.000000 8 H 3.442400 2.492023 0.000000 9 H 3.747665 4.189663 2.492830 0.000000 10 H 3.271778 4.813236 4.205013 2.288161 0.000000 11 H 2.127448 4.300124 5.010646 4.204124 2.492442 12 H 1.087914 2.450926 4.300100 4.812332 4.190021 13 C 3.055907 4.027500 4.143410 3.300332 2.797380 14 O 3.145641 4.028179 4.878669 4.561052 3.935018 15 C 3.658063 3.689399 4.636430 4.930622 4.932043 16 C 3.362198 3.594472 3.228820 2.795821 3.302730 17 H 4.734433 4.731042 5.524763 5.689485 5.691059 18 H 3.456108 3.226235 4.729258 5.441577 5.442635 19 O 3.646715 3.241999 3.482187 3.934119 4.563117 20 H 3.164504 4.706412 4.210163 2.877342 1.763650 21 H 3.649667 4.077293 2.532725 1.763634 2.876525 22 H 3.329393 4.731271 4.728773 3.379974 2.188950 23 H 3.915004 3.906770 2.794888 2.188023 3.382891 11 12 13 14 15 11 H 0.000000 12 H 2.492046 0.000000 13 C 3.228509 3.594308 0.000000 14 O 3.481102 3.241657 1.405297 0.000000 15 C 4.635193 3.688168 2.283155 1.457145 0.000000 16 C 4.143205 4.026766 1.345679 2.260641 2.283146 17 H 5.523603 4.729899 2.907037 2.083487 1.099463 18 H 4.727661 3.224632 3.063456 2.082055 1.095394 19 O 4.877860 4.026759 2.260644 2.330162 1.457140 20 H 2.533185 4.076765 4.162907 5.073634 5.967104 21 H 4.211031 4.707616 4.512398 5.567851 5.967125 22 H 2.795045 3.907169 1.067442 2.065909 3.252423 23 H 4.728988 4.730585 2.246592 3.321829 3.252407 16 17 18 19 20 16 C 0.000000 17 H 2.907014 0.000000 18 H 3.063459 1.866700 0.000000 19 O 1.405294 2.083490 2.082048 0.000000 20 H 4.513251 6.889807 6.206681 5.568177 0.000000 21 H 4.162296 6.889605 6.207178 5.073610 2.257846 22 H 2.246587 3.794982 3.977589 3.321828 3.725399 23 H 1.067444 3.794931 3.977602 2.065899 4.520875 21 22 23 21 H 0.000000 22 H 4.519550 0.000000 23 H 3.724633 2.903911 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8532817 0.9155859 0.8578812 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 371.1838121737 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_TS_IRC.chk" B after Tr= 0.000543 0.000000 0.000542 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=911009. 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) = -0.487701994318E-01 A.U. after 11 cycles NFock= 10 Conv=0.29D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.01D-03 Max=4.00D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.13D-04 Max=6.21D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.00D-05 Max=1.26D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.31D-05 Max=1.59D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.97D-06 Max=2.24D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.17D-07 Max=5.34D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=9.36D-08 Max=8.54D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.78D-08 Max=1.73D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.84D-09 Max=3.05D-08 NDo= 72 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 0.000639427 0.000042462 0.000100749 2 6 0.003844116 0.000143222 0.002083268 3 6 0.001956224 0.000003699 0.000867052 4 6 0.001955412 -0.000005097 0.000865094 5 6 0.003842305 -0.000143405 0.002083134 6 6 0.000639110 -0.000041193 0.000100131 7 1 -0.000007936 -0.000000493 -0.000031208 8 1 0.000577661 -0.000002791 0.000321414 9 1 -0.000054055 -0.000024302 0.000165898 10 1 -0.000054323 0.000024430 0.000165432 11 1 0.000577372 0.000002641 0.000321511 12 1 -0.000007936 0.000000582 -0.000031298 13 6 -0.003570217 0.000015898 -0.002500496 14 8 -0.003712239 -0.000110906 -0.002477110 15 6 0.000403633 -0.000001170 0.002771880 16 6 -0.003570664 -0.000014179 -0.002499986 17 1 -0.000093204 -0.000000285 0.000823919 18 1 0.000635500 -0.000000015 0.000091099 19 8 -0.003715644 0.000111193 -0.002478306 20 1 0.000148420 -0.000008146 -0.000161869 21 1 0.000148288 0.000007657 -0.000161526 22 1 -0.000290631 0.000004882 -0.000209479 23 1 -0.000290618 -0.000004686 -0.000209304 ------------------------------------------------------------------- Cartesian Forces: Max 0.003844116 RMS 0.001405878 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 = 0.000000160 at pt 70 Maximum DWI gradient std dev = 0.009073302 at pt 72 Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27389 NET REACTION COORDINATE UP TO THIS POINT = 4.79462 # 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 0.838460 0.731260 1.435812 2 6 0 1.398504 1.420121 0.429198 3 6 0 2.163829 0.771405 -0.687558 4 6 0 2.164126 -0.772155 -0.686773 5 6 0 1.397904 -1.420068 0.429830 6 6 0 0.837989 -0.730532 1.436053 7 1 0 0.322740 1.226136 2.255994 8 1 0 1.349934 2.506543 0.381304 9 1 0 1.785988 1.142428 -1.661478 10 1 0 1.787517 -1.144287 -1.660739 11 1 0 1.348670 -2.506473 0.382254 12 1 0 0.321691 -1.224810 2.256230 13 6 0 -0.916167 -0.672656 -1.084709 14 8 0 -1.853118 -1.165503 -0.160972 15 6 0 -2.571985 -0.000144 0.337757 16 6 0 -0.916257 0.672935 -1.084532 17 1 0 -3.579077 -0.000124 -0.102930 18 1 0 -2.516533 -0.000305 1.431993 19 8 0 -1.853217 1.165423 -0.160617 20 1 0 3.215550 -1.129613 -0.625598 21 1 0 3.215179 1.129317 -0.627940 22 1 0 -0.388216 -1.451495 -1.588804 23 1 0 -0.388440 1.451983 -1.588449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342182 0.000000 3 C 2.503381 1.501232 0.000000 4 C 2.919420 2.576362 1.543560 0.000000 5 C 2.439916 2.840190 2.576384 1.501229 0.000000 6 C 1.461791 2.439927 2.919484 2.503350 1.342181 7 H 1.087920 2.128870 3.501555 4.005465 3.390170 8 H 2.127257 1.088561 2.194447 3.543100 3.927204 9 H 3.264976 2.144337 1.108577 2.181436 3.330250 10 H 3.742594 3.330969 2.181414 1.108569 2.144372 11 H 3.442849 3.927191 3.543087 2.194458 1.088560 12 H 2.183196 3.390168 4.005526 3.501533 2.128872 13 C 3.376791 3.468333 3.424823 3.107484 2.864852 14 O 3.659511 4.196046 4.490521 4.070558 3.314060 15 C 3.656748 4.217855 4.906577 4.906771 4.217188 16 C 3.071574 2.864923 3.107123 3.425675 3.468327 17 H 4.734688 5.203515 5.823918 5.824198 5.202923 18 H 3.433828 4.283774 5.195558 5.195525 4.282858 19 O 3.159462 3.314580 4.070574 4.491112 4.195614 20 H 3.655519 3.303846 2.173436 1.112211 2.121823 21 H 3.172746 2.121889 1.112201 2.173424 3.304653 22 H 3.926506 3.938385 3.502351 2.790988 2.695570 23 H 3.342286 2.695381 2.790855 3.503627 3.938674 6 7 8 9 10 6 C 0.000000 7 H 2.183194 0.000000 8 H 3.442853 2.491793 0.000000 9 H 3.741841 4.182665 2.494777 0.000000 10 H 3.265412 4.806795 4.205946 2.286716 0.000000 11 H 2.127264 4.300675 5.013016 4.205064 2.494385 12 H 1.087918 2.450947 4.300654 4.805873 4.183034 13 C 3.071589 4.037400 4.170337 3.305878 2.804310 14 O 3.159391 4.036834 4.902809 4.563021 3.937509 15 C 3.656179 3.682774 4.654764 4.928929 4.930346 16 C 3.376455 3.605587 3.262884 2.802751 3.308278 17 H 4.734178 4.721484 5.550947 5.702492 5.704052 18 H 3.433084 3.200719 4.726288 5.420985 5.422041 19 O 3.658769 3.252458 3.514606 3.936613 4.565093 20 H 3.172139 4.713967 4.209038 2.877301 1.763806 21 H 3.656520 4.085665 2.528727 1.763792 2.876486 22 H 3.342623 4.738949 4.750637 3.385392 2.198492 23 H 3.926209 3.916188 2.830895 2.197566 3.388309 11 12 13 14 15 11 H 0.000000 12 H 2.491813 0.000000 13 C 3.262568 3.605418 0.000000 14 O 3.513508 3.252104 1.405015 0.000000 15 C 4.653515 3.681536 2.284167 1.457245 0.000000 16 C 4.170130 4.036662 1.345591 2.260648 2.284158 17 H 5.549763 4.720326 2.916724 2.083365 1.099290 18 H 4.724682 3.199108 3.057289 2.082149 1.095640 19 O 4.902000 4.035417 2.260651 2.330927 1.457241 20 H 2.529180 4.085146 4.182186 5.090046 5.974891 21 H 4.209907 4.715149 4.530316 5.583180 5.974908 22 H 2.831046 3.916585 1.067442 2.065534 3.253752 23 H 4.750852 4.738255 2.246406 3.321778 3.253738 16 17 18 19 20 16 C 0.000000 17 H 2.916704 0.000000 18 H 3.057292 1.866812 0.000000 19 O 1.405012 2.083368 2.082142 0.000000 20 H 4.531184 6.907669 6.194013 5.583529 0.000000 21 H 4.181569 6.907473 6.194505 5.090022 2.258931 22 H 2.246401 3.807347 3.969999 3.321777 3.744130 23 H 1.067445 3.807301 3.970011 2.065524 4.536570 21 22 23 21 H 0.000000 22 H 4.535230 0.000000 23 H 3.743362 2.903478 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8489321 0.9088665 0.8527116 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 370.7199685431 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_TS_IRC.chk" B after Tr= 0.000568 0.000000 0.000555 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=911009. 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) = -0.496940657398E-01 A.U. after 11 cycles NFock= 10 Conv=0.32D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.00D-03 Max=3.98D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.12D-04 Max=6.13D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.83D-05 Max=1.23D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.27D-05 Max=1.54D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.92D-06 Max=2.15D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.03D-07 Max=5.12D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=9.11D-08 Max=8.33D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.73D-08 Max=1.71D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.72D-09 Max=3.00D-08 NDo= 72 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 0.000721623 0.000033463 0.000137713 2 6 0.003321191 0.000094805 0.001771450 3 6 0.001859628 0.000002568 0.000832494 4 6 0.001858964 -0.000003786 0.000831024 5 6 0.003319459 -0.000094975 0.001771241 6 6 0.000721228 -0.000032402 0.000137179 7 1 0.000010324 -0.000000382 -0.000021337 8 1 0.000483724 -0.000007322 0.000267904 9 1 -0.000016535 -0.000019800 0.000145139 10 1 -0.000016725 0.000019883 0.000144767 11 1 0.000483450 0.000007196 0.000267963 12 1 0.000010307 0.000000461 -0.000021412 13 6 -0.003231485 0.000013655 -0.002206519 14 8 -0.003479078 -0.000084841 -0.002260899 15 6 0.000399648 -0.000001031 0.002481807 16 6 -0.003231950 -0.000012085 -0.002206094 17 1 -0.000053005 -0.000000257 0.000759147 18 1 0.000582547 -0.000000004 0.000047182 19 8 -0.003482179 0.000085066 -0.002261886 20 1 0.000141484 -0.000007126 -0.000114550 21 1 0.000141381 0.000006729 -0.000114314 22 1 -0.000271994 0.000004148 -0.000194071 23 1 -0.000272007 -0.000003963 -0.000193927 ------------------------------------------------------------------- Cartesian Forces: Max 0.003482179 RMS 0.001268354 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 = 0.000000154 at pt 70 Maximum DWI gradient std dev = 0.010345800 at pt 72 Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27389 NET REACTION COORDINATE UP TO THIS POINT = 5.06851 # 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 0.841410 0.731293 1.436542 2 6 0 1.410888 1.420432 0.435623 3 6 0 2.171040 0.771373 -0.684278 4 6 0 2.171334 -0.772128 -0.683498 5 6 0 1.410281 -1.420380 0.436254 6 6 0 0.840938 -0.730562 1.436781 7 1 0 0.323494 1.226146 2.255355 8 1 0 1.370925 2.507434 0.392722 9 1 0 1.785713 1.141768 -1.655667 10 1 0 1.787236 -1.143626 -1.654945 11 1 0 1.369647 -2.507369 0.393675 12 1 0 0.322444 -1.224816 2.255588 13 6 0 -0.928462 -0.672616 -1.093043 14 8 0 -1.863055 -1.165859 -0.167520 15 6 0 -2.570290 -0.000148 0.347054 16 6 0 -0.928554 0.672901 -1.092864 17 1 0 -3.586892 -0.000136 -0.070747 18 1 0 -2.490055 -0.000307 1.439999 19 8 0 -1.863162 1.165779 -0.167167 20 1 0 3.222838 -1.130127 -0.630016 21 1 0 3.222461 1.129814 -0.632350 22 1 0 -0.400578 -1.451286 -1.597461 23 1 0 -0.400803 1.451783 -1.597100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342034 0.000000 3 C 2.503478 1.501095 0.000000 4 C 2.919511 2.576437 1.543501 0.000000 5 C 2.440059 2.840812 2.576457 1.501092 0.000000 6 C 1.461855 2.440069 2.919567 2.503451 1.342034 7 H 1.087921 2.128755 3.501669 4.005555 3.390329 8 H 2.127115 1.088582 2.194088 3.543223 3.928252 9 H 3.259134 2.142812 1.108723 2.181012 3.328917 10 H 3.737271 3.329640 2.180991 1.108716 2.142849 11 H 3.443187 3.928241 3.543213 2.194098 1.088581 12 H 2.183238 3.390328 4.005607 3.501649 2.128758 13 C 3.391490 3.491450 3.443705 3.128317 2.892684 14 O 3.672375 4.215613 4.504868 4.086264 3.338271 15 C 3.655364 4.227963 4.913156 4.913348 4.227288 16 C 3.087730 2.892761 3.127958 3.444560 3.491443 17 H 4.734635 5.220366 5.841697 5.841969 5.219758 18 H 3.410852 4.271373 5.180140 5.180106 4.270449 19 O 3.174173 3.338804 4.086288 4.505468 4.215183 20 H 3.661522 3.305162 2.173689 1.112063 2.122862 21 H 3.179393 2.122928 1.112053 2.173676 3.305964 22 H 3.938447 3.957475 3.519565 2.812706 2.723264 23 H 3.356364 2.723081 2.812575 3.520843 3.957761 6 7 8 9 10 6 C 0.000000 7 H 2.183235 0.000000 8 H 3.443190 2.491628 0.000000 9 H 3.736504 4.176279 2.496596 0.000000 10 H 3.259581 4.800917 4.206720 2.285395 0.000000 11 H 2.127122 4.301095 5.014803 4.205843 2.496200 12 H 1.087919 2.450962 4.301078 4.799979 4.176658 13 C 3.087741 4.047772 4.196116 3.312896 2.812934 14 O 3.174090 4.046358 4.926011 4.566534 3.941770 15 C 3.654790 3.676874 4.671534 4.928451 4.929865 16 C 3.391153 3.617220 3.295464 2.811375 3.315300 17 H 4.734115 4.712286 5.575182 5.716712 5.718260 18 H 3.410102 3.175697 4.721517 5.400896 5.401951 19 O 3.671637 3.264005 3.545819 3.940875 4.568615 20 H 3.178797 4.720549 4.208019 2.877289 1.763976 21 H 3.662507 4.092937 2.525232 1.763963 2.876474 22 H 3.356700 4.747328 4.771847 3.392225 2.210088 23 H 3.938145 3.926440 2.865800 2.209161 3.395145 11 12 13 14 15 11 H 0.000000 12 H 2.491645 0.000000 13 C 3.295141 3.617045 0.000000 14 O 3.544708 3.263638 1.404758 0.000000 15 C 4.670271 3.675626 2.285102 1.457343 0.000000 16 C 4.195907 4.047030 1.345516 2.260662 2.285094 17 H 5.573974 4.711112 2.926528 2.083239 1.099107 18 H 4.719900 3.174076 3.050717 2.082249 1.095887 19 O 4.925202 4.044943 2.260665 2.331638 1.457340 20 H 2.525679 4.092427 4.202023 5.107004 5.982629 21 H 4.208889 4.721713 4.548753 5.598987 5.982643 22 H 2.865943 3.926835 1.067440 2.065197 3.254933 23 H 4.772060 4.746627 2.246234 3.321736 3.254921 16 17 18 19 20 16 C 0.000000 17 H 2.926510 0.000000 18 H 3.050720 1.866924 0.000000 19 O 1.404755 2.083242 2.082243 0.000000 20 H 4.549636 6.925465 6.180502 5.599358 0.000000 21 H 4.201401 6.925277 6.180991 5.106981 2.259942 22 H 2.246229 3.819592 3.961997 3.321735 3.764072 23 H 1.067442 3.819552 3.962008 2.065187 4.553271 21 22 23 21 H 0.000000 22 H 4.551915 0.000000 23 H 3.763303 2.903070 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8447237 0.9020686 0.8474579 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 370.2526725193 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_TS_IRC.chk" B after Tr= 0.000591 0.000000 0.000562 Rot= 1.000000 0.000000 -0.000155 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.505218375957E-01 A.U. after 11 cycles NFock= 10 Conv=0.30D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.00D-03 Max=3.97D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.10D-04 Max=6.05D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.77D-05 Max=1.21D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.23D-05 Max=1.49D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.87D-06 Max=2.07D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.94D-07 Max=4.92D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 51 RMS=8.88D-08 Max=8.13D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.69D-08 Max=1.68D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.60D-09 Max=2.94D-08 NDo= 72 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 0.000779984 0.000025885 0.000171294 2 6 0.002857820 0.000061340 0.001496704 3 6 0.001759131 0.000001439 0.000793667 4 6 0.001758642 -0.000002506 0.000792635 5 6 0.002856166 -0.000061500 0.001496440 6 6 0.000779508 -0.000025002 0.000170821 7 1 0.000024755 -0.000000351 -0.000012681 8 1 0.000401310 -0.000008950 0.000220536 9 1 0.000014005 -0.000015871 0.000125499 10 1 0.000013895 0.000015910 0.000125206 11 1 0.000401049 0.000008843 0.000220565 12 1 0.000024719 0.000000423 -0.000012750 13 6 -0.002927614 0.000011880 -0.001952217 14 8 -0.003233109 -0.000057738 -0.002037084 15 6 0.000382015 -0.000000908 0.002199267 16 6 -0.002928097 -0.000010436 -0.001951861 17 1 -0.000017217 -0.000000230 0.000691844 18 1 0.000526691 0.000000004 0.000008132 19 8 -0.003235921 0.000057906 -0.002037885 20 1 0.000135080 -0.000006167 -0.000074895 21 1 0.000134995 0.000005853 -0.000074760 22 1 -0.000253885 0.000003439 -0.000179296 23 1 -0.000253920 -0.000003263 -0.000179182 ------------------------------------------------------------------- Cartesian Forces: Max 0.003235921 RMS 0.001141864 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 = 0.000000149 at pt 70 Maximum DWI gradient std dev = 0.011745420 at pt 72 Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27389 NET REACTION COORDINATE UP TO THIS POINT = 5.34241 # 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 0.844929 0.731318 1.437474 2 6 0 1.422783 1.420657 0.441674 3 6 0 2.178651 0.771345 -0.680800 4 6 0 2.178943 -0.772104 -0.680024 5 6 0 1.422169 -1.420605 0.442304 6 6 0 0.844455 -0.730583 1.437711 7 1 0 0.325029 1.226151 2.255040 8 1 0 1.390334 2.508091 0.403172 9 1 0 1.786916 1.141168 -1.649986 10 1 0 1.788436 -1.143025 -1.649277 11 1 0 1.389042 -2.508030 0.404126 12 1 0 0.323976 -1.224817 2.255268 13 6 0 -0.940920 -0.672581 -1.101302 14 8 0 -1.873318 -1.166175 -0.174096 15 6 0 -2.568509 -0.000152 0.356209 16 6 0 -0.941015 0.672872 -1.101122 17 1 0 -3.594162 -0.000147 -0.038318 18 1 0 -2.463313 -0.000308 1.447280 19 8 0 -1.873434 1.166097 -0.173745 20 1 0 3.230451 -1.130597 -0.633060 21 1 0 3.230070 1.130270 -0.635390 22 1 0 -0.413464 -1.451094 -1.606396 23 1 0 -0.413691 1.451600 -1.606029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341909 0.000000 3 C 2.503498 1.500963 0.000000 4 C 2.919532 2.576467 1.543448 0.000000 5 C 2.440152 2.841262 2.576484 1.500960 0.000000 6 C 1.461901 2.440161 2.919581 2.503475 1.341909 7 H 1.087920 2.128660 3.501702 4.005573 3.390434 8 H 2.127009 1.088599 2.193793 3.543289 3.929020 9 H 3.253878 2.141436 1.108849 2.180624 3.327672 10 H 3.732479 3.328399 2.180603 1.108842 2.141475 11 H 3.443434 3.929011 3.543282 2.193802 1.088599 12 H 2.183265 3.390433 4.005618 3.501684 2.128661 13 C 3.406696 3.514188 3.463159 3.149751 2.920009 14 O 3.685988 4.234992 4.519866 4.102691 3.362278 15 C 3.654551 4.237501 4.919972 4.920161 4.236816 16 C 3.104429 2.920093 3.149394 3.464018 3.514178 17 H 4.734822 5.236298 5.859467 5.859731 5.235673 18 H 3.388192 4.258184 5.164495 5.164460 4.257252 19 O 3.189758 3.362824 4.102722 4.520475 4.234565 20 H 3.666681 3.306299 2.173924 1.111931 2.123769 21 H 3.185094 2.123835 1.111922 2.173910 3.307097 22 H 3.951154 3.976600 3.537658 2.835449 2.750936 23 H 3.371326 2.750760 2.835319 3.538940 3.976885 6 7 8 9 10 6 C 0.000000 7 H 2.183263 0.000000 8 H 3.443438 2.491517 0.000000 9 H 3.731696 4.170559 2.498242 0.000000 10 H 3.254336 4.795648 4.207337 2.284194 0.000000 11 H 2.127014 4.301408 5.016121 4.206462 2.497843 12 H 1.087918 2.450968 4.301393 4.794694 4.170948 13 C 3.104435 4.058675 4.220766 3.321420 2.823293 14 O 3.189663 4.056680 4.948221 4.571586 3.947801 15 C 3.653970 3.671776 4.686781 4.929214 4.930629 16 C 3.406356 3.629436 3.326577 2.821730 3.323832 17 H 4.734292 4.703547 5.597443 5.732022 5.733561 18 H 3.387437 3.151433 4.715169 5.381494 5.382550 19 O 3.685255 3.276559 3.575746 3.946906 4.573678 20 H 3.184506 4.726188 4.207120 2.877299 1.764160 21 H 3.667653 4.099151 2.522227 1.764148 2.876482 22 H 3.371659 4.756438 4.792410 3.400499 2.223760 23 H 3.950849 3.937561 2.899580 2.222829 3.403427 11 12 13 14 15 11 H 0.000000 12 H 2.491531 0.000000 13 C 3.326245 3.629255 0.000000 14 O 3.574619 3.276179 1.404532 0.000000 15 C 4.685504 3.670518 2.285944 1.457437 0.000000 16 C 4.220554 4.057929 1.345454 2.260678 2.285938 17 H 5.596208 4.702357 2.936289 2.083113 1.098916 18 H 4.713542 3.149802 3.043830 2.082355 1.096131 19 O 4.947412 4.055267 2.260681 2.332272 1.457435 20 H 2.522670 4.098647 4.222484 5.124487 5.990366 21 H 4.207993 4.727338 4.567768 5.615249 5.990378 22 H 2.899713 3.937953 1.067433 2.064906 3.255959 23 H 4.792623 4.755731 2.246078 3.321700 3.255948 16 17 18 19 20 16 C 0.000000 17 H 2.936273 0.000000 18 H 3.043833 1.867035 0.000000 19 O 1.404529 2.083116 2.082350 0.000000 20 H 4.568666 6.943124 6.166386 5.615640 0.000000 21 H 4.221856 6.942944 6.166874 5.124466 2.260868 22 H 2.246074 3.831574 3.953683 3.321700 3.785263 23 H 1.067436 3.831538 3.953693 2.064897 4.571015 21 22 23 21 H 0.000000 22 H 4.569642 0.000000 23 H 3.784493 2.902695 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8406374 0.8951968 0.8421231 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 369.7815342370 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_TS_IRC.chk" B after Tr= 0.000611 0.000000 0.000563 Rot= 1.000000 0.000000 -0.000147 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.512621513439E-01 A.U. after 11 cycles NFock= 10 Conv=0.30D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.00D-03 Max=3.96D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.08D-04 Max=5.96D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.72D-05 Max=1.19D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.19D-05 Max=1.45D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.82D-06 Max=1.99D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.85D-07 Max=4.74D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=8.67D-08 Max=7.94D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 10 RMS=1.66D-08 Max=1.65D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.53D-09 Max=2.89D-08 NDo= 72 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 0.000815294 0.000019537 0.000199581 2 6 0.002451334 0.000038707 0.001257453 3 6 0.001655110 0.000000360 0.000750726 4 6 0.001654822 -0.000001302 0.000750087 5 6 0.002449754 -0.000038856 0.001257148 6 6 0.000814736 -0.000018806 0.000199144 7 1 0.000035646 -0.000000342 -0.000005353 8 1 0.000330192 -0.000008699 0.000179383 9 1 0.000037900 -0.000012479 0.000107401 10 1 0.000037869 0.000012475 0.000107173 11 1 0.000329941 0.000008608 0.000179385 12 1 0.000035588 0.000000406 -0.000005420 13 6 -0.002654409 0.000010445 -0.001731824 14 8 -0.002977768 -0.000031804 -0.001810944 15 6 0.000352386 -0.000000795 0.001927033 16 6 -0.002654906 -0.000009110 -0.001731532 17 1 0.000013270 -0.000000205 0.000622953 18 1 0.000469078 0.000000011 -0.000025154 19 8 -0.002980317 0.000031922 -0.001811571 20 1 0.000128745 -0.000005287 -0.000042583 21 1 0.000128667 0.000005046 -0.000042544 22 1 -0.000236439 0.000002813 -0.000165316 23 1 -0.000236493 -0.000002646 -0.000165226 ------------------------------------------------------------------- Cartesian Forces: Max 0.002980317 RMS 0.001025427 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 = 0.000000144 at pt 47 Maximum DWI gradient std dev = 0.013225783 at pt 36 Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27389 NET REACTION COORDINATE UP TO THIS POINT = 5.61630 # 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 0.849007 0.731336 1.438619 2 6 0 1.434201 1.420816 0.447357 3 6 0 2.186655 0.771319 -0.677133 4 6 0 2.186947 -0.772083 -0.676360 5 6 0 1.433579 -1.420765 0.447985 6 6 0 0.848530 -0.730597 1.438854 7 1 0 0.327320 1.226150 2.255053 8 1 0 1.408181 2.508566 0.412648 9 1 0 1.789566 1.140625 -1.644459 10 1 0 1.791087 -1.142484 -1.643762 11 1 0 1.406873 -2.508508 0.413601 12 1 0 0.326263 -1.224813 2.255278 13 6 0 -0.953578 -0.672552 -1.109526 14 8 0 -1.883842 -1.166444 -0.180626 15 6 0 -2.566699 -0.000156 0.365138 16 6 0 -0.953675 0.672850 -1.109345 17 1 0 -3.600850 -0.000159 -0.005962 18 1 0 -2.436622 -0.000309 1.453764 19 8 0 -1.883966 1.166366 -0.180277 20 1 0 3.238407 -1.131022 -0.634764 21 1 0 3.238022 1.130683 -0.637095 22 1 0 -0.426892 -1.450921 -1.615624 23 1 0 -0.427122 1.451436 -1.615252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341803 0.000000 3 C 2.503459 1.500837 0.000000 4 C 2.919500 2.576464 1.543402 0.000000 5 C 2.440208 2.841581 2.576480 1.500834 0.000000 6 C 1.461933 2.440216 2.919544 2.503439 1.341803 7 H 1.087917 2.128579 3.501674 4.005537 3.390496 8 H 2.126931 1.088615 2.193552 3.543313 3.929571 9 H 3.249237 2.140207 1.108957 2.180270 3.326525 10 H 3.728242 3.327259 2.180250 1.108950 2.140248 11 H 3.443612 3.929564 3.543308 2.193560 1.088614 12 H 2.183280 3.390495 4.005576 3.501658 2.128580 13 C 3.422464 3.536603 3.483216 3.171819 2.946894 14 O 3.700268 4.254137 4.535459 4.119780 3.386017 15 C 3.654380 4.246543 4.927056 4.927244 4.245848 16 C 3.121731 2.946986 3.171463 3.484079 3.536592 17 H 4.735307 5.251324 5.877148 5.877405 5.250682 18 H 3.366139 4.244493 5.148867 5.148830 4.243553 19 O 3.206122 3.386578 4.119817 4.536079 4.253712 20 H 3.671039 3.307268 2.174139 1.111817 2.124547 21 H 3.189899 2.124613 1.111808 2.174124 3.308065 22 H 3.964664 3.995801 3.556648 2.859229 2.778623 23 H 3.387208 2.778456 2.859101 3.557936 3.996085 6 7 8 9 10 6 C 0.000000 7 H 2.183278 0.000000 8 H 3.443615 2.491447 0.000000 9 H 3.727444 4.165534 2.499681 0.000000 10 H 3.249706 4.791013 4.207803 2.283110 0.000000 11 H 2.126936 4.301634 5.017074 4.206928 2.499277 12 H 1.087916 2.450963 4.301621 4.790042 4.165934 13 C 3.121731 4.070155 4.244341 3.331457 2.835389 14 O 3.206015 4.067711 4.969414 4.578133 3.955559 15 C 3.653793 3.667554 4.700597 4.931218 4.932636 16 C 3.422123 3.642288 3.356289 2.833819 3.333880 17 H 4.734767 4.695375 5.617768 5.748273 5.749807 18 H 3.365378 3.128201 4.707534 5.362964 5.364024 19 O 3.699540 3.290015 3.604344 3.954660 4.580240 20 H 3.189317 4.730933 4.206352 2.877326 1.764354 21 H 3.672002 4.104366 2.519690 1.764343 2.876506 22 H 3.387536 4.766307 4.812370 3.410223 2.239499 23 H 3.964356 3.949582 2.932275 2.238563 3.413164 11 12 13 14 15 11 H 0.000000 12 H 2.491459 0.000000 13 C 3.355948 3.642100 0.000000 14 O 3.603200 3.289619 1.404342 0.000000 15 C 4.699304 3.666285 2.286681 1.457526 0.000000 16 C 4.244124 4.069404 1.345402 2.260693 2.286675 17 H 5.616506 4.694166 2.945847 2.082989 1.098719 18 H 4.705896 3.126559 3.036739 2.082466 1.096369 19 O 4.968603 4.066298 2.260696 2.332810 1.457523 20 H 2.520130 4.103867 4.243623 5.142463 5.998160 21 H 4.207229 4.732073 4.587413 5.631930 5.998171 22 H 2.932395 3.949968 1.067423 2.064667 3.256826 23 H 4.812582 4.765595 2.245938 3.321668 3.256816 16 17 18 19 20 16 C 0.000000 17 H 2.945833 0.000000 18 H 3.036742 1.867144 0.000000 19 O 1.404339 2.082992 2.082462 0.000000 20 H 4.588326 6.960580 6.151944 5.632341 0.000000 21 H 4.242989 6.960409 6.152432 5.142443 2.261706 22 H 2.245934 3.843141 3.945178 3.321667 3.807734 23 H 1.067425 3.843109 3.945188 2.064658 4.589832 21 22 23 21 H 0.000000 22 H 4.588440 0.000000 23 H 3.806961 2.902356 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8366564 0.8882557 0.8367101 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 369.3062160468 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_TS_IRC.chk" B after Tr= 0.000626 0.000000 0.000557 Rot= 1.000000 0.000000 -0.000139 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.519228772237E-01 A.U. after 11 cycles NFock= 10 Conv=0.29D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.95D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.07D-04 Max=5.87D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.66D-05 Max=1.18D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.16D-05 Max=1.42D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.78D-06 Max=1.92D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.77D-07 Max=4.59D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=8.47D-08 Max=7.76D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 10 RMS=1.62D-08 Max=1.63D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.50D-09 Max=2.84D-08 NDo= 72 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 0.000829064 0.000014318 0.000221024 2 6 0.002098463 0.000023798 0.001051779 3 6 0.001547978 -0.000000580 0.000704133 4 6 0.001547912 -0.000000260 0.000703848 5 6 0.002096950 -0.000023943 0.001051445 6 6 0.000828421 -0.000013714 0.000220598 7 1 0.000043309 -0.000000331 0.000000580 8 1 0.000269888 -0.000007410 0.000144341 9 1 0.000055601 -0.000009631 0.000091152 10 1 0.000055649 0.000009587 0.000090977 11 1 0.000269644 0.000007334 0.000144322 12 1 0.000043228 0.000000389 0.000000510 13 6 -0.002407875 0.000009254 -0.001540082 14 8 -0.002716802 -0.000008768 -0.001587501 15 6 0.000312666 -0.000000694 0.001667788 16 6 -0.002408391 -0.000008013 -0.001539847 17 1 0.000037778 -0.000000181 0.000553553 18 1 0.000410944 0.000000016 -0.000052015 19 8 -0.002719112 0.000008844 -0.001587975 20 1 0.000122132 -0.000004476 -0.000017153 21 1 0.000122051 0.000004302 -0.000017205 22 1 -0.000219714 0.000002304 -0.000152170 23 1 -0.000219784 -0.000002145 -0.000152102 ------------------------------------------------------------------- Cartesian Forces: Max 0.002719112 RMS 0.000918195 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 = 0.000000139 at pt 47 Maximum DWI gradient std dev = 0.014721945 at pt 36 Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27390 NET REACTION COORDINATE UP TO THIS POINT = 5.89020 # OF POINTS ALONG THE PATH = 22 # 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 0.853622 0.731348 1.439979 2 6 0 1.445172 1.420926 0.452688 3 6 0 2.195040 0.771296 -0.673292 4 6 0 2.195331 -0.772064 -0.672519 5 6 0 1.444542 -1.420876 0.453315 6 6 0 0.853141 -0.730606 1.440211 7 1 0 0.330327 1.226143 2.255390 8 1 0 1.424539 2.508903 0.421176 9 1 0 1.793596 1.140136 -1.639102 10 1 0 1.795124 -1.142000 -1.638415 11 1 0 1.423215 -2.508849 0.422128 12 1 0 0.329263 -1.224802 2.255610 13 6 0 -0.966471 -0.672527 -1.117755 14 8 0 -1.894556 -1.166659 -0.187036 15 6 0 -2.564932 -0.000159 0.373758 16 6 0 -0.966571 0.672832 -1.117572 17 1 0 -3.606945 -0.000171 0.025979 18 1 0 -2.410319 -0.000309 1.459401 19 8 0 -1.894690 1.166581 -0.186690 20 1 0 3.246713 -1.131401 -0.635199 21 1 0 3.246323 1.131052 -0.637537 22 1 0 -0.440885 -1.450764 -1.625167 23 1 0 -0.441121 1.451290 -1.624791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341713 0.000000 3 C 2.503380 1.500717 0.000000 4 C 2.919431 2.576438 1.543361 0.000000 5 C 2.440238 2.841802 2.576453 1.500714 0.000000 6 C 1.461955 2.440245 2.919469 2.503362 1.341712 7 H 1.087914 2.128510 3.501602 4.005462 3.390525 8 H 2.126877 1.088628 2.193355 3.543308 3.929961 9 H 3.245212 2.139119 1.109049 2.179950 3.325482 10 H 3.724562 3.326224 2.179930 1.109041 2.139162 11 H 3.443738 3.929955 3.543305 2.193362 1.088628 12 H 2.183285 3.390525 4.005496 3.501588 2.128511 13 C 3.438838 3.558773 3.503901 3.194548 2.973427 14 O 3.715117 4.273012 4.551583 4.137460 3.409436 15 C 3.654920 4.255191 4.934449 4.934636 4.254485 16 C 3.139681 2.973528 3.194192 3.504771 3.558759 17 H 4.736157 5.265500 5.894673 5.894924 5.264840 18 H 3.344998 4.230626 5.133525 5.133488 4.229677 19 O 3.223151 3.410011 4.137502 4.552214 4.272589 20 H 3.674654 3.308084 2.174333 1.111719 2.125201 21 H 3.193877 2.125267 1.111710 2.174318 3.308884 22 H 3.979005 4.015134 3.576551 2.884061 2.806389 23 H 3.404040 2.806233 2.883935 3.577849 4.015419 6 7 8 9 10 6 C 0.000000 7 H 2.183282 0.000000 8 H 3.443740 2.491408 0.000000 9 H 3.723749 4.161205 2.500894 0.000000 10 H 3.245692 4.787009 4.208127 2.282136 0.000000 11 H 2.126881 4.301793 5.017752 4.207249 2.500486 12 H 1.087912 2.450946 4.301782 4.786020 4.161614 13 C 3.139674 4.082248 4.266935 3.342981 2.849193 14 O 3.223029 4.079345 4.989597 4.586095 3.964952 15 C 3.654326 3.664271 4.713122 4.934435 4.935861 16 C 3.438495 3.655814 3.384717 2.847611 3.345422 17 H 4.735606 4.687882 5.636264 5.765296 5.766831 18 H 3.344230 3.106272 4.698957 5.345488 5.346557 19 O 3.714392 3.304240 3.631613 3.964046 4.588222 20 H 3.193298 4.734853 4.205717 2.877369 1.764558 21 H 3.675613 4.108662 2.517586 1.764548 2.876543 22 H 3.404362 4.776958 4.831800 3.421384 2.257266 23 H 3.978697 3.962528 2.963986 2.256320 3.424343 11 12 13 14 15 11 H 0.000000 12 H 2.491418 0.000000 13 C 3.384364 3.655616 0.000000 14 O 3.630449 3.303827 1.404188 0.000000 15 C 4.711813 3.662988 2.287305 1.457606 0.000000 16 C 4.266714 4.081490 1.345359 2.260704 2.287300 17 H 5.634973 4.686653 2.955046 2.082870 1.098518 18 H 4.697307 3.104617 3.029572 2.082580 1.096597 19 O 4.988782 4.077930 2.260707 2.333241 1.457604 20 H 2.518024 4.108165 4.265483 5.160886 6.006074 21 H 4.206601 4.735989 4.607727 5.648988 6.006083 22 H 2.964090 3.962905 1.067409 2.064484 3.257535 23 H 4.832011 4.776241 2.245814 3.321637 3.257526 16 17 18 19 20 16 C 0.000000 17 H 2.955033 0.000000 18 H 3.029574 1.867247 0.000000 19 O 1.404186 2.082872 2.082575 0.000000 20 H 4.608655 6.977784 6.137486 5.649417 0.000000 21 H 4.264841 6.977622 6.137974 5.160866 2.262455 22 H 2.245809 3.854146 3.936629 3.321636 3.831502 23 H 1.067411 3.854118 3.936638 2.064475 4.609740 21 22 23 21 H 0.000000 22 H 4.608329 0.000000 23 H 3.830726 2.902055 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8327668 0.8812500 0.8312217 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 368.8264255779 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_TS_IRC.chk" B after Tr= 0.000637 0.000000 0.000545 Rot= 1.000000 0.000000 -0.000130 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.525111651828E-01 A.U. after 11 cycles NFock= 10 Conv=0.29D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.94D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.05D-04 Max=5.78D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.62D-05 Max=1.16D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.12D-05 Max=1.38D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.74D-06 Max=1.86D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.69D-07 Max=4.46D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 47 RMS=8.30D-08 Max=7.58D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 10 RMS=1.59D-08 Max=1.60D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.46D-09 Max=2.78D-08 NDo= 72 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 0.000823421 0.000010152 0.000234648 2 6 0.001795298 0.000014284 0.000877347 3 6 0.001438324 -0.000001303 0.000654575 4 6 0.001438497 0.000000547 0.000654607 5 6 0.001793842 -0.000014425 0.000876989 6 6 0.000822693 -0.000009655 0.000234220 7 1 0.000048092 -0.000000311 0.000005108 8 1 0.000219676 -0.000005724 0.000115139 9 1 0.000067671 -0.000007287 0.000076918 10 1 0.000067796 0.000007204 0.000076786 11 1 0.000219436 0.000005659 0.000115102 12 1 0.000047987 0.000000364 0.000005031 13 6 -0.002184305 0.000008248 -0.001372242 14 8 -0.002454224 0.000010176 -0.001371440 15 6 0.000265031 -0.000000605 0.001424051 16 6 -0.002184831 -0.000007087 -0.001372051 17 1 0.000055911 -0.000000160 0.000484830 18 1 0.000353570 0.000000019 -0.000072084 19 8 -0.002456323 -0.000010131 -0.001371784 20 1 0.000115032 -0.000003755 0.000001984 21 1 0.000114941 0.000003640 0.000001849 22 1 -0.000203725 0.000001925 -0.000139815 23 1 -0.000203809 -0.000001775 -0.000139767 ------------------------------------------------------------------- Cartesian Forces: Max 0.002456323 RMS 0.000819456 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 = 0.000000133 at pt 47 Maximum DWI gradient std dev = 0.016151982 at pt 36 Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27390 NET REACTION COORDINATE UP TO THIS POINT = 6.16410 # 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 0.858742 0.731356 1.441548 2 6 0 1.455743 1.421001 0.457696 3 6 0 2.203785 0.771276 -0.669292 4 6 0 2.204078 -0.772048 -0.668518 5 6 0 1.455104 -1.420952 0.458321 6 6 0 0.858256 -0.730612 1.441777 7 1 0 0.333996 1.226132 2.256032 8 1 0 1.439533 2.509139 0.428819 9 1 0 1.798906 1.139697 -1.633916 10 1 0 1.800448 -1.141568 -1.633236 11 1 0 1.438191 -2.509088 0.429768 12 1 0 0.332923 -1.224787 2.256246 13 6 0 -0.979635 -0.672507 -1.126025 14 8 0 -1.905387 -1.166820 -0.193257 15 6 0 -2.563286 -0.000163 0.381989 16 6 0 -0.979738 0.672819 -1.125841 17 1 0 -3.612469 -0.000183 0.057156 18 1 0 -2.384755 -0.000310 1.464172 19 8 0 -1.905531 1.166743 -0.192911 20 1 0 3.255365 -1.131736 -0.634469 21 1 0 3.254968 1.131381 -0.636821 22 1 0 -0.455470 -1.450624 -1.635052 23 1 0 -0.455712 1.451161 -1.634672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341635 0.000000 3 C 2.503273 1.500604 0.000000 4 C 2.919337 2.576398 1.543324 0.000000 5 C 2.440248 2.841953 2.576411 1.500601 0.000000 6 C 1.461968 2.440255 2.919371 2.503258 1.341635 7 H 1.087910 2.128451 3.501504 4.005362 3.390532 8 H 2.126840 1.088642 2.193193 3.543285 3.930232 9 H 3.241779 2.138161 1.109126 2.179663 3.324542 10 H 3.721418 3.325294 2.179643 1.109119 2.138207 11 H 3.443826 3.930227 3.543282 2.193199 1.088642 12 H 2.183281 3.390532 4.005392 3.501491 2.128452 13 C 3.455849 3.580785 3.525235 3.217958 2.999713 14 O 3.730424 4.291591 4.568164 4.155650 3.432497 15 C 3.656235 4.263570 4.942193 4.942381 4.262854 16 C 3.158310 2.999823 3.217600 3.526113 3.580768 17 H 4.737449 5.278918 5.911995 5.912242 5.278240 18 H 3.325074 4.216935 5.118760 5.118724 4.215979 19 O 3.240713 3.433089 4.155696 4.568807 4.291169 20 H 3.677603 3.308766 2.174508 1.111637 2.125741 21 H 3.197114 2.125808 1.111628 2.174493 3.309570 22 H 3.994203 4.034670 3.597384 2.909957 2.834322 23 H 3.421847 2.834180 2.909833 3.598694 4.034956 6 7 8 9 10 6 C 0.000000 7 H 2.183279 0.000000 8 H 3.443828 2.491391 0.000000 9 H 3.720587 4.157539 2.501878 0.000000 10 H 3.242270 4.783607 4.208324 2.281266 0.000000 11 H 2.126844 4.301902 5.018227 4.207438 2.501464 12 H 1.087908 2.450920 4.301893 4.782599 4.157959 13 C 3.158295 4.094969 4.288681 3.355940 2.864637 14 O 3.240577 4.091463 5.008807 4.595358 3.975851 15 C 3.655633 3.661977 4.724547 4.938813 4.940254 16 C 3.455504 3.670030 3.412025 2.863037 3.358405 17 H 4.736886 4.681185 5.653102 5.782909 5.784450 18 H 3.324299 3.085905 4.689826 5.329239 5.330321 19 O 3.729702 3.319086 3.657599 3.974931 4.597511 20 H 3.196534 4.738031 4.205211 2.877425 1.764771 21 H 3.678562 4.112136 2.515871 1.764762 2.876591 22 H 3.422159 4.788404 4.850806 3.433945 2.276990 23 H 3.993894 3.976413 2.994874 2.276031 3.436933 11 12 13 14 15 11 H 0.000000 12 H 2.491399 0.000000 13 C 3.411657 3.669820 0.000000 14 O 3.656413 3.318653 1.404072 0.000000 15 C 4.723219 3.660678 2.287816 1.457679 0.000000 16 C 4.288453 4.094204 1.345326 2.260710 2.287811 17 H 5.651780 4.679933 2.963739 2.082758 1.098318 18 H 4.688163 3.084234 3.022470 2.082693 1.096810 19 O 5.007987 4.090044 2.260713 2.333563 1.457677 20 H 2.516311 4.111637 4.288093 5.179697 6.014178 21 H 4.206103 4.739168 4.628737 5.666370 6.014187 22 H 2.994958 3.976778 1.067392 2.064359 3.258095 23 H 4.851015 4.787681 2.245703 3.321605 3.258087 16 17 18 19 20 16 C 0.000000 17 H 2.963728 0.000000 18 H 3.022472 1.867345 0.000000 19 O 1.404069 2.082760 2.082689 0.000000 20 H 4.629683 6.994706 6.123346 5.666817 0.000000 21 H 4.287442 6.994551 6.123836 5.179677 2.263119 22 H 2.245699 3.864453 3.928198 3.321604 3.856572 23 H 1.067394 3.864427 3.928206 2.064350 4.630751 21 22 23 21 H 0.000000 22 H 4.629316 0.000000 23 H 3.855790 2.901785 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8289570 0.8741841 0.8256600 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 368.3419102060 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_TS_IRC.chk" B after Tr= 0.000643 0.000000 0.000527 Rot= 1.000000 0.000000 -0.000120 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.530335173550E-01 A.U. after 11 cycles NFock= 10 Conv=0.30D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.93D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.03D-04 Max=5.70D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.57D-05 Max=1.15D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.11D-05 Max=1.35D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.70D-06 Max=1.84D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.62D-07 Max=4.36D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 44 RMS=8.13D-08 Max=7.39D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 10 RMS=1.55D-08 Max=1.57D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.43D-09 Max=2.74D-08 NDo= 72 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 0.000800990 0.000006951 0.000240187 2 6 0.001537304 0.000008418 0.000731389 3 6 0.001326991 -0.000001772 0.000602872 4 6 0.001327411 0.000001083 0.000603188 5 6 0.001535894 -0.000008556 0.000731009 6 6 0.000800181 -0.000006544 0.000239743 7 1 0.000050375 -0.000000286 0.000008287 8 1 0.000178630 -0.000004071 0.000091346 9 1 0.000074772 -0.000005412 0.000064722 10 1 0.000074973 0.000005294 0.000064623 11 1 0.000178391 0.000004014 0.000091292 12 1 0.000050248 0.000000334 0.000008201 13 6 -0.001980328 0.000007360 -0.001224070 14 8 -0.002194235 0.000024374 -0.001167020 15 6 0.000211917 -0.000000526 0.001198113 16 6 -0.001980865 -0.000006267 -0.001223918 17 1 0.000067613 -0.000000140 0.000418034 18 1 0.000298240 0.000000021 -0.000085342 19 8 -0.002196153 -0.000024355 -0.001167256 20 1 0.000107376 -0.000003111 0.000015534 21 1 0.000107271 0.000003049 0.000015318 22 1 -0.000188450 0.000001679 -0.000128143 23 1 -0.000188544 -0.000001537 -0.000128109 ------------------------------------------------------------------- Cartesian Forces: Max 0.002196153 RMS 0.000728638 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 = 0.000000127 at pt 70 Maximum DWI gradient std dev = 0.017427091 at pt 71 Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27390 NET REACTION COORDINATE UP TO THIS POINT = 6.43800 # 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 0.864326 0.731361 1.443310 2 6 0 1.465977 1.421051 0.462419 3 6 0 2.212868 0.771257 -0.665152 4 6 0 2.213166 -0.772035 -0.664375 5 6 0 1.465328 -1.421003 0.463040 6 6 0 0.863834 -0.730614 1.443537 7 1 0 0.338260 1.226117 2.256950 8 1 0 1.453329 2.509303 0.435666 9 1 0 1.805368 1.139304 -1.628891 10 1 0 1.806930 -1.141186 -1.628216 11 1 0 1.451966 -2.509255 0.436610 12 1 0 0.337175 -1.224768 2.257156 13 6 0 -0.993104 -0.672490 -1.134368 14 8 0 -1.916258 -1.166930 -0.199221 15 6 0 -2.561847 -0.000167 0.389756 16 6 0 -0.993210 0.672810 -1.134184 17 1 0 -3.617473 -0.000194 0.087222 18 1 0 -2.360282 -0.000310 1.468085 19 8 0 -1.916412 1.166853 -0.198877 20 1 0 3.264348 -1.132031 -0.632707 21 1 0 3.263944 1.131673 -0.635081 22 1 0 -0.470671 -1.450498 -1.645302 23 1 0 -0.470922 1.451046 -1.644920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341568 0.000000 3 C 2.503152 1.500498 0.000000 4 C 2.919230 2.576350 1.543292 0.000000 5 C 2.440246 2.842054 2.576362 1.500496 0.000000 6 C 1.461975 2.440252 2.919260 2.503139 1.341568 7 H 1.087905 2.128400 3.501390 4.005249 3.390521 8 H 2.126817 1.088654 2.193058 3.543250 3.930420 9 H 3.238888 2.137321 1.109192 2.179405 3.323699 10 H 3.718765 3.324464 2.179385 1.109185 2.137369 11 H 3.443887 3.930416 3.543249 2.193063 1.088655 12 H 2.183271 3.390521 4.005275 3.501378 2.128400 13 C 3.473509 3.602738 3.547228 3.242062 3.025867 14 O 3.746073 4.309864 4.585122 4.174261 3.455180 15 C 3.658383 4.271827 4.950337 4.950527 4.271099 16 C 3.177632 3.025989 3.241701 3.548118 3.602719 17 H 4.739269 5.291708 5.929088 5.929332 5.291011 18 H 3.306667 4.203795 5.104872 5.104837 4.202829 19 O 3.258670 3.455790 4.174310 4.585780 4.309442 20 H 3.679971 3.309330 2.174665 1.111569 2.126181 21 H 3.199707 2.126248 1.111559 2.174649 3.310143 22 H 4.010268 4.054490 3.619154 2.936922 2.862529 23 H 3.440639 2.862403 2.936799 3.620481 4.054778 6 7 8 9 10 6 C 0.000000 7 H 2.183269 0.000000 8 H 3.443889 2.491389 0.000000 9 H 3.717914 4.154479 2.502644 0.000000 10 H 3.239393 4.780757 4.208411 2.280491 0.000000 11 H 2.126820 4.301974 5.018558 4.207513 2.502223 12 H 1.087904 2.450885 4.301966 4.779726 4.154911 13 C 3.177607 4.108318 4.309739 3.370251 2.881623 14 O 3.258517 4.103937 5.027115 4.605776 3.988086 15 C 3.657772 3.660711 4.735102 4.944279 4.945741 16 C 3.473162 3.684935 3.438414 2.879998 3.372749 17 H 4.738693 4.675402 5.668512 5.800922 5.802477 18 H 3.305884 3.067338 4.680564 5.314378 5.315481 19 O 3.745352 3.334388 3.682387 3.987147 4.607964 20 H 3.199124 4.740566 4.204822 2.877493 1.764990 21 H 3.680936 4.114898 2.514496 1.764982 2.876647 22 H 3.440939 4.800647 4.869521 3.447853 2.298572 23 H 4.009960 3.991235 3.025143 2.297593 3.450878 11 12 13 14 15 11 H 0.000000 12 H 2.491395 0.000000 13 C 3.438029 3.684710 0.000000 14 O 3.681175 3.333931 1.403989 0.000000 15 C 4.733753 3.659394 2.288216 1.457743 0.000000 16 C 4.309503 4.107543 1.345300 2.260711 2.288212 17 H 5.667157 4.674124 2.971797 2.082655 1.098122 18 H 4.678886 3.065649 3.015587 2.082802 1.097006 19 O 5.026289 4.102511 2.260713 2.333782 1.457741 20 H 2.514938 4.114396 4.311466 5.198828 6.022550 21 H 4.205727 4.741711 4.650457 5.684017 6.022557 22 H 3.025204 3.991585 1.067373 2.064288 3.258519 23 H 4.869728 4.799917 2.245606 3.321572 3.258511 16 17 18 19 20 16 C 0.000000 17 H 2.971787 0.000000 18 H 3.015589 1.867435 0.000000 19 O 1.403987 2.082657 2.082799 0.000000 20 H 4.651423 7.011335 6.109876 5.684483 0.000000 21 H 4.310803 7.011187 6.110369 5.198807 2.263705 22 H 2.245601 3.873936 3.920058 3.321572 3.882929 23 H 1.067375 3.873913 3.920066 2.064279 4.652860 21 22 23 21 H 0.000000 22 H 4.651398 0.000000 23 H 3.882138 2.901544 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8252188 0.8670625 0.8200268 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 367.8524715115 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_TS_IRC.chk" B after Tr= 0.000642 0.000000 0.000503 Rot= 1.000000 0.000000 -0.000109 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.534958817578E-01 A.U. after 11 cycles NFock= 10 Conv=0.32D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.92D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.02D-04 Max=5.61D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.52D-05 Max=1.14D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.10D-05 Max=1.32D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.66D-06 Max=1.82D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.58D-07 Max=4.28D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 44 RMS=7.97D-08 Max=7.20D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 9 RMS=1.52D-08 Max=1.54D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.40D-09 Max=2.69D-08 NDo= 72 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 0.000764772 0.000004599 0.000238070 2 6 0.001319437 0.000004928 0.000610729 3 6 0.001215076 -0.000001990 0.000549940 4 6 0.001215754 0.000001356 0.000550513 5 6 0.001318056 -0.000005065 0.000610325 6 6 0.000763878 -0.000004266 0.000237596 7 1 0.000050575 -0.000000259 0.000010246 8 1 0.000145662 -0.000002692 0.000072394 9 1 0.000077652 -0.000003957 0.000054457 10 1 0.000077930 0.000003806 0.000054387 11 1 0.000145422 0.000002643 0.000072325 12 1 0.000050423 0.000000303 0.000010148 13 6 -0.001792919 0.000006567 -0.001091857 14 8 -0.001941183 0.000033702 -0.000977920 15 6 0.000155990 -0.000000462 0.000991915 16 6 -0.001793464 -0.000005532 -0.001091738 17 1 0.000073180 -0.000000123 0.000354432 18 1 0.000246177 0.000000021 -0.000092135 19 8 -0.001942945 -0.000033698 -0.000978071 20 1 0.000099226 -0.000002545 0.000024292 21 1 0.000099102 0.000002531 0.000023999 22 1 -0.000173849 0.000001560 -0.000117034 23 1 -0.000173950 -0.000001427 -0.000117011 ------------------------------------------------------------------- Cartesian Forces: Max 0.001942945 RMS 0.000645296 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 = 0.000000121 at pt 70 Maximum DWI gradient std dev = 0.018456827 at pt 71 Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27391 NET REACTION COORDINATE UP TO THIS POINT = 6.71190 # 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 0.870327 0.731363 1.445245 2 6 0 1.475946 1.421084 0.466899 3 6 0 2.222261 0.771240 -0.660894 4 6 0 2.222565 -0.772023 -0.660111 5 6 0 1.475286 -1.421037 0.467518 6 6 0 0.869827 -0.730614 1.445467 7 1 0 0.343046 1.226098 2.258104 8 1 0 1.466125 2.509418 0.441832 9 1 0 1.812829 1.138950 -1.624008 10 1 0 1.814423 -1.140848 -1.623338 11 1 0 1.464738 -2.509372 0.442768 12 1 0 0.341944 -1.224746 2.258300 13 6 0 -1.006902 -0.672477 -1.142811 14 8 0 -1.927098 -1.166994 -0.204871 15 6 0 -2.560708 -0.000170 0.396993 16 6 0 -1.007014 0.672804 -1.142626 17 1 0 -3.622036 -0.000206 0.115849 18 1 0 -2.337237 -0.000311 1.471176 19 8 0 -1.927261 1.166917 -0.204528 20 1 0 3.273642 -1.132290 -0.630066 21 1 0 3.273227 1.131934 -0.632471 22 1 0 -0.486509 -1.450382 -1.655938 23 1 0 -0.486770 1.450943 -1.655554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341510 0.000000 3 C 2.503026 1.500400 0.000000 4 C 2.919117 2.576298 1.543264 0.000000 5 C 2.440236 2.842121 2.576309 1.500398 0.000000 6 C 1.461977 2.440241 2.919144 2.503013 1.341510 7 H 1.087901 2.128355 3.501270 4.005129 3.390500 8 H 2.126803 1.088667 2.192945 3.543209 3.930549 9 H 3.236472 2.136582 1.109249 2.179174 3.322943 10 H 3.716543 3.323726 2.179154 1.109242 2.136632 11 H 3.443929 3.930546 3.543209 2.192949 1.088667 12 H 2.183256 3.390500 4.005153 3.501260 2.128355 13 C 3.491817 3.624735 3.569883 3.266860 3.052009 14 O 3.761944 4.327832 4.602379 4.193203 3.477479 15 C 3.661416 4.280120 4.958931 4.959126 4.279378 16 C 3.197641 3.052144 3.266492 3.570788 3.624713 17 H 4.741709 5.304029 5.945946 5.946191 5.303312 18 H 3.290058 4.191575 5.092154 5.092123 4.190599 19 O 3.276882 3.478108 4.193253 4.603054 4.327410 20 H 3.681853 3.309798 2.174806 1.111511 2.126535 21 H 3.201763 2.126603 1.111502 2.174788 3.310623 22 H 4.027201 4.074676 3.641861 2.964950 2.891118 23 H 3.460413 2.891013 2.964826 3.643210 4.074968 6 7 8 9 10 6 C 0.000000 7 H 2.183254 0.000000 8 H 3.443931 2.491397 0.000000 9 H 3.715669 4.151945 2.503214 0.000000 10 H 3.236992 4.778386 4.208405 2.279798 0.000000 11 H 2.126806 4.302019 5.018790 4.207491 2.502785 12 H 1.087899 2.450844 4.302013 4.777329 4.152390 13 C 3.197605 4.122277 4.330290 3.385809 2.900027 14 O 3.276711 4.116635 5.044619 4.617182 4.001463 15 C 3.660794 3.660499 4.745042 4.950743 4.952237 16 C 3.491466 3.700507 3.464111 2.898367 3.388351 17 H 4.741119 4.670648 5.682768 5.819152 5.820732 18 H 3.289265 3.050778 4.671600 5.301049 5.302181 19 O 3.761224 3.349978 3.706098 4.000497 4.619416 20 H 3.201173 4.742564 4.204535 2.877573 1.765215 21 H 3.682830 4.117068 2.513405 1.765207 2.876710 22 H 3.460698 4.813671 4.888090 3.463035 2.321888 23 H 4.026894 4.006977 3.055027 2.320881 3.466108 11 12 13 14 15 11 H 0.000000 12 H 2.491402 0.000000 13 C 3.463705 3.700263 0.000000 14 O 3.704857 3.349493 1.403936 0.000000 15 C 4.743669 3.659158 2.288515 1.457799 0.000000 16 C 4.330043 4.121490 1.345281 2.260707 2.288512 17 H 5.681378 4.669340 2.979110 2.082563 1.097934 18 H 4.669906 3.049068 3.009073 2.082906 1.097181 19 O 5.043783 4.115199 2.260709 2.333910 1.457798 20 H 2.513854 4.116559 4.335597 5.218208 6.031267 21 H 4.205458 4.743723 4.672885 5.701867 6.031272 22 H 3.055060 4.007307 1.067354 2.064268 3.258825 23 H 4.888295 4.812933 2.245519 3.321538 3.258818 16 17 18 19 20 16 C 0.000000 17 H 2.979101 0.000000 18 H 3.009075 1.867517 0.000000 19 O 1.403934 2.082565 2.082902 0.000000 20 H 4.673874 7.027687 6.097422 5.702353 0.000000 21 H 4.334918 7.027544 6.097918 5.218183 2.264225 22 H 2.245514 3.882495 3.912383 3.321537 3.910541 23 H 1.067356 3.882473 3.912391 2.064259 4.676047 21 22 23 21 H 0.000000 22 H 4.674553 0.000000 23 H 3.909736 2.901324 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8215471 0.8598896 0.8143234 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 367.3579997486 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_TS_IRC.chk" B after Tr= 0.000635 0.000000 0.000473 Rot= 1.000000 0.000000 -0.000099 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.539037536320E-01 A.U. after 11 cycles NFock= 10 Conv=0.35D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.92D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.00D-04 Max=5.54D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.48D-05 Max=1.13D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.09D-05 Max=1.29D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.63D-06 Max=1.80D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.53D-07 Max=4.22D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 44 RMS=7.82D-08 Max=7.01D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.50D-08 Max=1.52D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.37D-09 Max=2.64D-08 NDo= 72 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 0.000717998 0.000002961 0.000229305 2 6 0.001136300 0.000002915 0.000511918 3 6 0.001103909 -0.000002001 0.000496745 4 6 0.001104851 0.000001411 0.000497551 5 6 0.001134934 -0.000003053 0.000511486 6 6 0.000717018 -0.000002690 0.000228792 7 1 0.000049126 -0.000000235 0.000011164 8 1 0.000119577 -0.000001669 0.000057613 9 1 0.000077121 -0.000002864 0.000045921 10 1 0.000077476 0.000002682 0.000045872 11 1 0.000119333 0.000001625 0.000057531 12 1 0.000048950 0.000000276 0.000011052 13 6 -0.001619523 0.000005817 -0.000972445 14 8 -0.001699335 0.000038500 -0.000807186 15 6 0.000100033 -0.000000402 0.000807027 16 6 -0.001620073 -0.000004836 -0.000972353 17 1 0.000073286 -0.000000108 0.000295221 18 1 0.000198479 0.000000021 -0.000093158 19 8 -0.001700972 -0.000038506 -0.000807270 20 1 0.000090739 -0.000002058 0.000029116 21 1 0.000090594 0.000002088 0.000028749 22 1 -0.000159856 0.000001561 -0.000106332 23 1 -0.000159964 -0.000001435 -0.000106319 ------------------------------------------------------------------- Cartesian Forces: Max 0.001700972 RMS 0.000569099 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 = 0.000000113 at pt 70 Maximum DWI gradient std dev = 0.019156233 at pt 71 Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27391 NET REACTION COORDINATE UP TO THIS POINT = 6.98581 # 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 0.876694 0.731364 1.447324 2 6 0 1.485730 1.421105 0.471186 3 6 0 2.231933 0.771225 -0.656541 4 6 0 2.232247 -0.772013 -0.655750 5 6 0 1.485057 -1.421060 0.471800 6 6 0 0.876185 -0.730612 1.447541 7 1 0 0.348274 1.226077 2.259450 8 1 0 1.478135 2.509498 0.447440 9 1 0 1.821125 1.138629 -1.619245 10 1 0 1.822764 -1.140548 -1.618577 11 1 0 1.476721 -2.509454 0.448368 12 1 0 0.347151 -1.224720 2.259634 13 6 0 -1.021048 -0.672466 -1.151367 14 8 0 -1.937839 -1.167020 -0.210163 15 6 0 -2.559956 -0.000174 0.403647 16 6 0 -1.021165 0.672803 -1.151181 17 1 0 -3.626261 -0.000218 0.142749 18 1 0 -2.315923 -0.000311 1.473504 19 8 0 -1.938014 1.166943 -0.209820 20 1 0 3.283218 -1.132518 -0.626711 21 1 0 3.282788 1.132169 -0.629160 22 1 0 -0.502992 -1.450273 -1.666965 23 1 0 -0.503265 1.450848 -1.666579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341459 0.000000 3 C 2.502900 1.500310 0.000000 4 C 2.919004 2.576245 1.543238 0.000000 5 C 2.440221 2.842165 2.576255 1.500308 0.000000 6 C 1.461976 2.440225 2.919028 2.502888 1.341459 7 H 1.087896 2.128316 3.501151 4.005010 3.390471 8 H 2.126796 1.088679 2.192847 3.543167 3.930639 9 H 3.234449 2.135927 1.109300 2.178967 3.322261 10 H 3.714680 3.323066 2.178947 1.109292 2.135980 11 H 3.443958 3.930636 3.543166 2.192851 1.088679 12 H 2.183238 3.390471 4.005031 3.501141 2.128315 13 C 3.510749 3.646869 3.593186 3.292336 3.078251 14 O 3.777926 4.345509 4.619853 4.212386 3.499404 15 C 3.665375 4.288609 4.968023 4.968225 4.287853 16 C 3.218311 3.078401 3.291960 3.594111 3.646844 17 H 4.744863 5.316058 5.962585 5.962833 5.315320 18 H 3.275490 4.180625 5.080880 5.080855 4.179639 19 O 3.295214 3.500055 4.212435 4.620550 4.345087 20 H 3.683345 3.310187 2.174932 1.111462 2.126821 21 H 3.203392 2.126891 1.111453 2.174914 3.311031 22 H 4.044981 4.095304 3.665491 2.994015 2.920190 23 H 3.481140 2.920107 2.993889 3.666867 4.095600 6 7 8 9 10 6 C 0.000000 7 H 2.183236 0.000000 8 H 3.443960 2.491412 0.000000 9 H 3.713778 4.149844 2.503620 0.000000 10 H 3.234987 4.776413 4.208329 2.279178 0.000000 11 H 2.126798 4.302046 5.018953 4.207392 2.503180 12 H 1.087894 2.450797 4.302041 4.775324 4.150305 13 C 3.218261 4.136808 4.350517 3.402488 2.919702 14 O 3.295022 4.129433 5.061433 4.629400 4.015777 15 C 3.664740 3.661352 4.754634 4.958108 4.959645 16 C 3.510394 3.716703 3.489347 2.917994 3.405089 17 H 4.744257 4.667028 5.696171 5.837431 5.839049 18 H 3.274686 3.036393 4.663348 5.289371 5.290542 19 O 3.777205 3.365695 3.728876 4.014773 4.631691 20 H 3.202789 4.744132 4.204332 2.877664 1.765443 21 H 3.684342 4.118769 2.512544 1.765436 2.876779 22 H 3.481407 4.827446 4.906665 3.479398 2.346788 23 H 4.044675 4.023598 3.084763 2.345743 3.482535 11 12 13 14 15 11 H 0.000000 12 H 2.491416 0.000000 13 C 3.488915 3.716434 0.000000 14 O 3.727601 3.365176 1.403907 0.000000 15 C 4.753235 3.659983 2.288729 1.457848 0.000000 16 C 4.350258 4.136005 1.345269 2.260698 2.288725 17 H 5.694742 4.665684 2.985596 2.082484 1.097758 18 H 4.661636 3.034657 3.003071 2.083000 1.097336 19 O 5.060585 4.127982 2.260700 2.333964 1.457846 20 H 2.513002 4.118249 4.360462 5.237761 6.040408 21 H 4.205278 4.745315 4.696000 5.719858 6.040409 22 H 3.084763 4.023903 1.067337 2.064289 3.259036 23 H 4.906866 4.826699 2.245441 3.321503 3.259030 16 17 18 19 20 16 C 0.000000 17 H 2.985588 0.000000 18 H 3.003073 1.867590 0.000000 19 O 1.403905 2.082486 2.082997 0.000000 20 H 4.697017 7.043797 6.086310 5.720366 0.000000 21 H 4.359763 7.043656 6.086811 5.237731 2.264688 22 H 2.245437 3.890055 3.905336 3.321503 3.939351 23 H 1.067338 3.890034 3.905344 2.064280 4.700273 21 22 23 21 H 0.000000 22 H 4.698742 0.000000 23 H 3.938526 2.901121 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8179403 0.8526712 0.8085517 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 366.8585296171 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_TS_IRC.chk" B after Tr= 0.000621 0.000000 0.000439 Rot= 1.000000 0.000000 -0.000088 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.542622645391E-01 A.U. after 11 cycles NFock= 10 Conv=0.41D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.92D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.99D-04 Max=5.47D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.44D-05 Max=1.12D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.08D-05 Max=1.26D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.61D-06 Max=1.79D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.49D-07 Max=4.16D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 44 RMS=7.67D-08 Max=6.81D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.48D-08 Max=1.49D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.34D-09 Max=2.61D-08 NDo= 72 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 0.000663966 0.000001879 0.000215320 2 6 0.000982402 0.000001779 0.000431374 3 6 0.000994971 -0.000001868 0.000444272 4 6 0.000996186 0.000001313 0.000445296 5 6 0.000981032 -0.000001918 0.000430905 6 6 0.000662896 -0.000001660 0.000214757 7 1 0.000046468 -0.000000214 0.000011256 8 1 0.000099143 -0.000000985 0.000046283 9 1 0.000074008 -0.000002068 0.000038853 10 1 0.000074442 0.000001856 0.000038821 11 1 0.000098890 0.000000946 0.000046185 12 1 0.000046267 0.000000252 0.000011128 13 6 -0.001458033 0.000005087 -0.000863249 14 8 -0.001472736 0.000039498 -0.000657010 15 6 0.000046822 -0.000000355 0.000644505 16 6 -0.001458589 -0.000004150 -0.000863183 17 1 0.000068933 -0.000000095 0.000241456 18 1 0.000156023 0.000000020 -0.000089440 19 8 -0.001474272 -0.000039507 -0.000657049 20 1 0.000082132 -0.000001648 0.000030887 21 1 0.000081963 0.000001720 0.000030447 22 1 -0.000146402 0.000001665 -0.000095911 23 1 -0.000146513 -0.000001548 -0.000095904 ------------------------------------------------------------------- Cartesian Forces: Max 0.001474272 RMS 0.000499780 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000106 at pt 70 Maximum DWI gradient std dev = 0.019464389 at pt 71 Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27391 NET REACTION COORDINATE UP TO THIS POINT = 7.25972 # 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 0.883378 0.731363 1.449518 2 6 0 1.495403 1.421118 0.475325 3 6 0 2.241848 0.771211 -0.652118 4 6 0 2.242177 -0.772005 -0.651315 5 6 0 1.494716 -1.421074 0.475934 6 6 0 0.882857 -0.730609 1.449729 7 1 0 0.353868 1.226053 2.260942 8 1 0 1.489572 2.509555 0.452620 9 1 0 1.830092 1.138335 -1.614577 10 1 0 1.831792 -1.140282 -1.613910 11 1 0 1.488125 -2.509514 0.453534 12 1 0 0.352718 -1.224692 2.261109 13 6 0 -1.035544 -0.672457 -1.160037 14 8 0 -1.948429 -1.167020 -0.215067 15 6 0 -2.559674 -0.000178 0.409677 16 6 0 -1.035666 0.672803 -1.159851 17 1 0 -3.630264 -0.000230 0.167689 18 1 0 -2.296587 -0.000311 1.475146 19 8 0 -1.948615 1.166943 -0.214724 20 1 0 3.293045 -1.132722 -0.622808 21 1 0 3.292593 1.132385 -0.625318 22 1 0 -0.520111 -1.450169 -1.678368 23 1 0 -0.520397 1.450759 -1.677981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341414 0.000000 3 C 2.502779 1.500228 0.000000 4 C 2.918895 2.576194 1.543216 0.000000 5 C 2.440203 2.842193 2.576203 1.500226 0.000000 6 C 1.461972 2.440207 2.918918 2.502769 1.341414 7 H 1.087891 2.128281 3.501037 4.004895 3.390438 8 H 2.126792 1.088690 2.192762 3.543124 3.930702 9 H 3.232735 2.135339 1.109347 2.178781 3.321639 10 H 3.713104 3.322474 2.178761 1.109339 2.135395 11 H 3.443978 3.930699 3.543123 2.192766 1.088690 12 H 2.183216 3.390438 4.004914 3.501028 2.128281 13 C 3.530262 3.669218 3.617106 3.318457 3.104681 14 O 3.793920 4.362921 4.637475 4.231728 3.520976 15 C 3.670289 4.297446 4.977656 4.977870 4.296675 16 C 3.239593 3.104849 3.318068 3.618056 3.669189 17 H 4.748818 5.327977 5.979039 5.979295 5.327216 18 H 3.263155 4.171246 5.071281 5.071264 4.170248 19 O 3.313550 3.521652 4.231772 4.638196 4.362496 20 H 3.684541 3.310515 2.175048 1.111420 2.127056 21 H 3.204697 2.127128 1.111409 2.175029 3.311385 22 H 4.063562 4.116428 3.690005 3.024066 2.949811 23 H 3.502766 2.949755 3.023934 3.691414 4.116729 6 7 8 9 10 6 C 0.000000 7 H 2.183214 0.000000 8 H 3.443980 2.491431 0.000000 9 H 3.712167 4.148081 2.503898 0.000000 10 H 3.233295 4.774754 4.208203 2.278618 0.000000 11 H 2.126795 4.302060 5.019070 4.207235 2.503443 12 H 1.087889 2.450746 4.302055 4.773623 4.148561 13 C 3.239525 4.151855 4.370592 3.420153 2.940489 14 O 3.313333 4.142220 5.077682 4.642252 4.030824 15 C 3.669640 3.663270 4.764136 4.966272 4.967868 16 C 3.529902 3.733458 3.514334 2.938718 3.422830 17 H 4.748194 4.664631 5.709021 5.855621 5.857292 18 H 3.262338 3.024295 4.656177 5.279430 5.280655 19 O 3.793197 3.381397 3.750878 4.029768 4.644619 20 H 3.204077 4.745376 4.204194 2.877766 1.765673 21 H 3.685566 4.120118 2.511859 1.765667 2.876851 22 H 3.503009 4.841917 4.925378 3.496838 2.373105 23 H 4.063258 4.041033 3.114560 2.372009 3.500056 11 12 13 14 15 11 H 0.000000 12 H 2.491434 0.000000 13 C 3.513871 3.733159 0.000000 14 O 3.749562 3.380836 1.403894 0.000000 15 C 4.762706 3.661866 2.288872 1.457891 0.000000 16 C 4.370317 4.151032 1.345261 2.260686 2.288869 17 H 5.707549 4.663246 2.991207 2.082419 1.097598 18 H 4.654443 3.022526 2.997699 2.083085 1.097469 19 O 5.076819 4.140749 2.260688 2.333963 1.457889 20 H 2.512330 4.119582 4.386016 5.257421 6.050041 21 H 4.205170 4.746593 4.719762 5.737933 6.050037 22 H 3.114519 4.041305 1.067321 2.064344 3.259176 23 H 4.925574 4.841158 2.245371 3.321469 3.259169 16 17 18 19 20 16 C 0.000000 17 H 2.991200 0.000000 18 H 2.997701 1.867655 0.000000 19 O 1.403893 2.082421 2.083081 0.000000 20 H 4.720813 7.059719 6.076821 5.738466 0.000000 21 H 4.385290 7.059577 6.077326 5.257380 2.265108 22 H 2.245367 3.896576 3.899052 3.321469 3.969274 23 H 1.067322 3.896555 3.899060 2.064335 4.725474 21 22 23 21 H 0.000000 22 H 4.723898 0.000000 23 H 3.968420 2.900929 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8144009 0.8454140 0.8027143 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 366.3542967734 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_TS_IRC.chk" B after Tr= 0.000603 0.000000 0.000402 Rot= 1.000000 0.000000 -0.000077 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.545762406745E-01 A.U. after 11 cycles NFock= 10 Conv=0.43D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.92D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.97D-04 Max=5.41D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.40D-05 Max=1.12D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.08D-05 Max=1.24D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.58D-06 Max=1.77D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.44D-07 Max=4.12D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.53D-08 Max=6.66D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.46D-08 Max=1.48D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.34D-09 Max=2.60D-08 NDo= 72 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 0.000605858 0.000001211 0.000197734 2 6 0.000852445 0.000001137 0.000365598 3 6 0.000889778 -0.000001656 0.000393469 4 6 0.000891277 0.000001131 0.000394704 5 6 0.000851054 -0.000001278 0.000365083 6 6 0.000604682 -0.000001033 0.000197106 7 1 0.000043020 -0.000000197 0.000010754 8 1 0.000083156 -0.000000570 0.000037671 9 1 0.000069125 -0.000001505 0.000032978 10 1 0.000069641 0.000001263 0.000032961 11 1 0.000082893 0.000000533 0.000037559 12 1 0.000042795 0.000000233 0.000010608 13 6 -0.001306847 0.000004350 -0.000762301 14 8 -0.001264890 0.000037678 -0.000528587 15 6 -0.000001142 -0.000000314 0.000504773 16 6 -0.001307407 -0.000003454 -0.000762256 17 1 0.000061378 -0.000000085 0.000193952 18 1 0.000119396 0.000000020 -0.000082251 19 8 -0.001266351 -0.000037686 -0.000528598 20 1 0.000073634 -0.000001309 0.000030457 21 1 0.000073441 0.000001422 0.000029943 22 1 -0.000133410 0.000001852 -0.000085680 23 1 -0.000133526 -0.000001743 -0.000085678 ------------------------------------------------------------------- Cartesian Forces: Max 0.001307407 RMS 0.000437091 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 = 0.000000098 at pt 69 Maximum DWI gradient std dev = 0.019357995 at pt 71 Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27391 NET REACTION COORDINATE UP TO THIS POINT = 7.53363 # 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 0.890329 0.731362 1.451798 2 6 0 1.505035 1.421126 0.479355 3 6 0 2.251972 0.771198 -0.647650 4 6 0 2.252321 -0.771999 -0.646831 5 6 0 1.504330 -1.421084 0.479958 6 6 0 0.889794 -0.730606 1.452001 7 1 0 0.359759 1.226028 2.262536 8 1 0 1.500629 2.509597 0.457487 9 1 0 1.839574 1.138061 -1.609986 10 1 0 1.841356 -1.140045 -1.609318 11 1 0 1.499143 -2.509558 0.458384 12 1 0 0.358572 -1.224662 2.262683 13 6 0 -1.050373 -0.672450 -1.168804 14 8 0 -1.958830 -1.167001 -0.219573 15 6 0 -2.559929 -0.000182 0.415065 16 6 0 -1.050502 0.672807 -1.168617 17 1 0 -3.634169 -0.000243 0.190517 18 1 0 -2.279400 -0.000311 1.476190 19 8 0 -1.959029 1.166925 -0.219231 20 1 0 3.303088 -1.132905 -0.618511 21 1 0 3.302608 1.132587 -0.621101 22 1 0 -0.537827 -1.450069 -1.690104 23 1 0 -0.538130 1.450676 -1.689717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341374 0.000000 3 C 2.502667 1.500154 0.000000 4 C 2.918794 2.576146 1.543197 0.000000 5 C 2.440183 2.842210 2.576154 1.500152 0.000000 6 C 1.461968 2.440187 2.918815 2.502657 1.341374 7 H 1.087886 2.128251 3.500932 4.004787 3.390403 8 H 2.126792 1.088700 2.192687 3.543082 3.930747 9 H 3.231252 2.134804 1.109392 2.178613 3.321066 10 H 3.711744 3.321937 2.178592 1.109384 2.134864 11 H 3.443993 3.930744 3.543082 2.192690 1.088700 12 H 2.183192 3.390402 4.004804 3.500922 2.128250 13 C 3.550291 3.691829 3.641594 3.345168 3.131354 14 O 3.809852 4.380099 4.655182 4.251161 3.542228 15 C 3.676174 4.306760 4.987864 4.988094 4.305970 16 C 3.261415 3.131543 3.344760 3.642576 3.691794 17 H 4.753646 5.339956 5.995357 5.995625 5.339170 18 H 3.253171 4.163666 5.063522 5.063518 4.162654 19 O 3.331801 3.542934 4.251197 4.655936 4.379671 20 H 3.685522 3.310797 2.175156 1.111381 2.127254 21 H 3.205773 2.127329 1.111370 2.175135 3.311702 22 H 4.082869 4.138067 3.715336 3.055016 2.980002 23 H 3.525199 2.979979 3.054876 3.716788 4.138374 6 7 8 9 10 6 C 0.000000 7 H 2.183190 0.000000 8 H 3.443994 2.491453 0.000000 9 H 3.710763 4.146566 2.504084 0.000000 10 H 3.231839 4.773330 4.208048 2.278107 0.000000 11 H 2.126794 4.302065 5.019156 4.207039 2.503611 12 H 1.087884 2.450690 4.302060 4.772147 4.147071 13 C 3.261326 4.167347 4.390656 3.438660 2.962227 14 O 3.331555 4.154914 5.093490 4.655581 4.046422 15 C 3.675506 3.666240 4.773774 4.975144 4.976819 16 C 3.549923 3.750693 3.539249 2.960372 3.441437 17 H 4.753000 4.663524 5.721601 5.873619 5.875366 18 H 3.252338 3.014532 4.650378 5.271273 5.272569 19 O 3.809125 3.396975 3.772261 4.045296 4.658044 20 H 3.205129 4.746386 4.204099 2.877878 1.765902 21 H 3.686586 4.121220 2.511302 1.765897 2.876924 22 H 3.525415 4.857007 4.944331 3.515235 2.400657 23 H 4.082567 4.059184 3.144573 2.399492 3.518558 11 12 13 14 15 11 H 0.000000 12 H 2.491456 0.000000 13 C 3.538748 3.750355 0.000000 14 O 3.770897 3.396362 1.403893 0.000000 15 C 4.772307 3.664791 2.288962 1.457928 0.000000 16 C 4.390361 4.166497 1.345257 2.260672 2.288960 17 H 5.720079 4.662087 2.995934 2.082369 1.097457 18 H 4.648617 3.012724 2.993037 2.083157 1.097580 19 O 5.092607 4.153416 2.260674 2.333927 1.457927 20 H 2.511791 4.120664 4.412195 5.277129 6.060224 21 H 4.205116 4.747650 4.744110 5.756046 6.060211 22 H 3.144482 4.059416 1.067308 2.064422 3.259265 23 H 4.944520 4.856231 2.245308 3.321437 3.259259 16 17 18 19 20 16 C 0.000000 17 H 2.995927 0.000000 18 H 2.993040 1.867713 0.000000 19 O 1.403891 2.082370 2.083154 0.000000 20 H 4.745203 7.075520 6.069161 5.756607 0.000000 21 H 4.411433 7.075373 6.069671 5.277074 2.265494 22 H 2.245303 3.902059 3.893622 3.321437 4.000192 23 H 1.067309 3.902038 3.893630 2.064412 4.751561 21 22 23 21 H 0.000000 22 H 4.749929 0.000000 23 H 3.999299 2.900745 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8109357 0.8381269 0.7968153 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 365.8457678996 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_TS_IRC.chk" B after Tr= 0.000580 0.000000 0.000364 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=911009. 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) = -0.548502210083E-01 A.U. after 11 cycles NFock= 10 Conv=0.42D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.92D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.96D-04 Max=5.36D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.36D-05 Max=1.11D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.07D-05 Max=1.21D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.56D-06 Max=1.75D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.40D-07 Max=4.07D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.38D-08 Max=6.56D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.44D-08 Max=1.47D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.33D-09 Max=2.58D-08 NDo= 72 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 0.000546513 0.000000830 0.000178138 2 6 0.000741619 0.000000759 0.000311371 3 6 0.000789750 -0.000001419 0.000345190 4 6 0.000791552 0.000000916 0.000346636 5 6 0.000740181 -0.000000901 0.000310798 6 6 0.000545221 -0.000000687 0.000177435 7 1 0.000039159 -0.000000182 0.000009874 8 1 0.000070530 -0.000000341 0.000031103 9 1 0.000063206 -0.000001117 0.000028047 10 1 0.000063809 0.000000843 0.000028041 11 1 0.000070251 0.000000306 0.000030974 12 1 0.000038905 0.000000217 0.000009705 13 6 -0.001164867 0.000003603 -0.000668274 14 8 -0.001078425 0.000034098 -0.000421943 15 6 -0.000041900 -0.000000278 0.000387505 16 6 -0.001165432 -0.000002741 -0.000668251 17 1 0.000052006 -0.000000076 0.000153179 18 1 0.000088827 0.000000018 -0.000072972 19 8 -0.001079837 -0.000034101 -0.000421942 20 1 0.000065456 -0.000001033 0.000028604 21 1 0.000065235 0.000001187 0.000028010 22 1 -0.000120819 0.000002098 -0.000075613 23 1 -0.000120938 -0.000001998 -0.000075614 ------------------------------------------------------------------- Cartesian Forces: Max 0.001165432 RMS 0.000380746 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 = 0.000000091 at pt 69 Maximum DWI gradient std dev = 0.018869083 at pt 71 Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27391 NET REACTION COORDINATE UP TO THIS POINT = 7.80754 # 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 0.897508 0.731360 1.454136 2 6 0 1.514678 1.421130 0.483309 3 6 0 2.262273 0.771187 -0.643161 4 6 0 2.262649 -0.771994 -0.642321 5 6 0 1.513953 -1.421091 0.483904 6 6 0 0.896953 -0.730602 1.454328 7 1 0 0.365888 1.226001 2.264195 8 1 0 1.511466 2.509628 0.462137 9 1 0 1.849440 1.137802 -1.605456 10 1 0 1.851330 -1.139833 -1.604787 11 1 0 1.509932 -2.509592 0.463012 12 1 0 0.364656 -1.224631 2.264314 13 6 0 -1.065501 -0.672444 -1.177634 14 8 0 -1.969029 -1.166974 -0.223695 15 6 0 -2.560771 -0.000186 0.419811 16 6 0 -1.065638 0.672813 -1.177447 17 1 0 -3.638091 -0.000256 0.211175 18 1 0 -2.264437 -0.000311 1.476726 19 8 0 -1.969243 1.166898 -0.223353 20 1 0 3.313317 -1.133070 -0.613950 21 1 0 3.312799 1.132782 -0.616645 22 1 0 -0.556076 -1.449971 -1.702102 23 1 0 -0.556398 1.450596 -1.701716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341338 0.000000 3 C 2.502564 1.500087 0.000000 4 C 2.918701 2.576101 1.543180 0.000000 5 C 2.440163 2.842221 2.576109 1.500085 0.000000 6 C 1.461962 2.440167 2.918721 2.502554 1.341338 7 H 1.087880 2.128226 3.500835 4.004687 3.390366 8 H 2.126793 1.088709 2.192619 3.543042 3.930780 9 H 3.229934 2.134310 1.109437 2.178461 3.320528 10 H 3.710546 3.321448 2.178439 1.109428 2.134375 11 H 3.444003 3.930778 3.543042 2.192622 1.088709 12 H 2.183167 3.390365 4.004703 3.500826 2.128225 13 C 3.570754 3.714715 3.666580 3.372396 3.158284 14 O 3.825679 4.397085 4.672937 4.270639 3.563206 15 C 3.683026 4.316648 4.998667 4.998919 4.315837 16 C 3.283687 3.158500 3.371962 3.667604 3.714674 17 H 4.759398 5.352142 6.011598 6.011886 5.351327 18 H 3.245573 4.158014 5.057691 5.057704 4.156987 19 O 3.349914 3.563946 4.270662 4.673729 4.396652 20 H 3.686355 3.311045 2.175256 1.111344 2.127429 21 H 3.206698 2.127507 1.111332 2.175234 3.311997 22 H 4.102797 4.160200 3.741388 3.086745 3.010726 23 H 3.548316 3.010741 3.086591 3.742893 4.160513 6 7 8 9 10 6 C 0.000000 7 H 2.183165 0.000000 8 H 3.444004 2.491477 0.000000 9 H 3.709508 4.145226 2.504211 0.000000 10 H 3.230556 4.772078 4.207880 2.277637 0.000000 11 H 2.126795 4.302063 5.019221 4.206817 2.503714 12 H 1.087879 2.450631 4.302058 4.770827 4.145761 13 C 3.283570 4.183199 4.410804 3.457876 2.984764 14 O 3.349633 4.167465 5.108975 4.669257 4.062425 15 C 3.682335 3.670234 4.783730 4.984644 4.986424 16 C 3.570375 3.768313 3.564210 2.982798 3.460781 17 H 4.758725 4.663737 5.734147 5.891376 5.893225 18 H 3.244721 3.007085 4.646142 5.264896 5.266287 19 O 3.824945 3.412364 3.793172 4.061206 4.671846 20 H 3.206021 4.747238 4.204032 2.878000 1.766129 21 H 3.687471 4.122161 2.510832 1.766124 2.876994 22 H 3.548497 4.872612 4.963576 3.534461 2.429250 23 H 4.102496 4.077929 3.174882 2.427995 3.537919 11 12 13 14 15 11 H 0.000000 12 H 2.491480 0.000000 13 C 3.563662 3.767926 0.000000 14 O 3.791749 3.411686 1.403896 0.000000 15 C 4.782218 3.668730 2.289016 1.457962 0.000000 16 C 4.410483 4.182314 1.345256 2.260658 2.289013 17 H 5.732567 4.662237 2.999807 2.082333 1.097336 18 H 4.644348 3.005226 2.989120 2.083219 1.097672 19 O 5.108066 4.165931 2.260659 2.333873 1.457961 20 H 2.511346 4.121576 4.438915 5.296851 6.070997 21 H 4.205101 4.748565 4.768969 5.774167 6.070970 22 H 3.174729 4.078109 1.067300 2.064512 3.259324 23 H 4.963754 4.871814 2.245250 3.321407 3.259318 16 17 18 19 20 16 C 0.000000 17 H 2.999801 0.000000 18 H 2.989122 1.867765 0.000000 19 O 1.403894 2.082334 2.083216 0.000000 20 H 4.770114 7.091275 6.063449 5.774761 0.000000 21 H 4.438106 7.091117 6.063965 5.296774 2.265854 22 H 2.245245 3.906548 3.889082 3.321407 4.031960 23 H 1.067300 3.906527 3.889090 2.064503 4.778416 21 22 23 21 H 0.000000 22 H 4.776716 0.000000 23 H 4.031014 2.900567 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8075560 0.8308193 0.7908593 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 365.3336178265 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_TS_IRC.chk" B after Tr= 0.000556 0.000000 0.000327 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=911009. 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) = -0.550884415546E-01 A.U. after 11 cycles NFock= 10 Conv=0.42D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.93D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.95D-04 Max=5.33D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.32D-05 Max=1.11D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.18D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.55D-06 Max=1.74D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.35D-07 Max=4.03D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.24D-08 Max=6.46D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.42D-08 Max=1.45D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.31D-09 Max=2.56D-08 NDo= 72 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 0.000488256 0.000000639 0.000157907 2 6 0.000645870 0.000000513 0.000265942 3 6 0.000696074 -0.000001191 0.000300123 4 6 0.000698205 0.000000706 0.000301797 5 6 0.000644358 -0.000000656 0.000265292 6 6 0.000486827 -0.000000525 0.000157111 7 1 0.000035181 -0.000000169 0.000008801 8 1 0.000060340 -0.000000228 0.000025995 9 1 0.000056863 -0.000000853 0.000023852 10 1 0.000057565 0.000000546 0.000023855 11 1 0.000060040 0.000000193 0.000025846 12 1 0.000034898 0.000000203 0.000008607 13 6 -0.001031455 0.000002866 -0.000580458 14 8 -0.000914793 0.000029752 -0.000335888 15 6 -0.000074256 -0.000000249 0.000291543 16 6 -0.001032032 -0.000002035 -0.000580460 17 1 0.000042142 -0.000000070 0.000119210 18 1 0.000064148 0.000000017 -0.000062932 19 8 -0.000916176 -0.000029747 -0.000335888 20 1 0.000057756 -0.000000806 0.000025976 21 1 0.000057503 0.000001001 0.000025295 22 1 -0.000108596 0.000002365 -0.000065761 23 1 -0.000108718 -0.000002271 -0.000065764 ------------------------------------------------------------------- Cartesian Forces: Max 0.001032032 RMS 0.000330389 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 = 0.000000083 at pt 69 Maximum DWI gradient std dev = 0.018095450 at pt 47 Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27391 NET REACTION COORDINATE UP TO THIS POINT = 8.08145 # 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 0.904882 0.731357 1.456509 2 6 0 1.524370 1.421132 0.487207 3 6 0 2.272722 0.771175 -0.638674 4 6 0 2.273136 -0.771990 -0.637806 5 6 0 1.523620 -1.421095 0.487790 6 6 0 0.904303 -0.730598 1.456687 7 1 0 0.372217 1.225972 2.265889 8 1 0 1.522201 2.509652 0.466641 9 1 0 1.859588 1.137554 -1.600982 10 1 0 1.861624 -1.139646 -1.600310 11 1 0 1.520606 -2.509619 0.467486 12 1 0 0.370924 -1.224597 2.265972 13 6 0 -1.080878 -0.672438 -1.186476 14 8 0 -1.979039 -1.166945 -0.227465 15 6 0 -2.562226 -0.000190 0.423934 16 6 0 -1.081025 0.672820 -1.186289 17 1 0 -3.642135 -0.000270 0.229702 18 1 0 -2.251677 -0.000311 1.476838 19 8 0 -1.979269 1.166869 -0.227124 20 1 0 3.323708 -1.133218 -0.609222 21 1 0 3.323138 1.132973 -0.612056 22 1 0 -0.574761 -1.449874 -1.714260 23 1 0 -0.575107 1.450520 -1.713877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341306 0.000000 3 C 2.502472 1.500028 0.000000 4 C 2.918617 2.576061 1.543166 0.000000 5 C 2.440144 2.842227 2.576068 1.500026 0.000000 6 C 1.461956 2.440147 2.918636 2.502462 1.341306 7 H 1.087875 2.128204 3.500750 4.004596 3.390328 8 H 2.126795 1.088717 2.192557 3.543005 3.930805 9 H 3.228732 2.133852 1.109481 2.178322 3.320019 10 H 3.709468 3.321002 2.178298 1.109472 2.133922 11 H 3.444010 3.930802 3.543004 2.192561 1.088717 12 H 2.183140 3.390328 4.004611 3.500741 2.128203 13 C 3.591553 3.737857 3.691984 3.400053 3.185446 14 O 3.841395 4.413930 4.690722 4.290147 3.583965 15 C 3.690827 4.327173 5.010076 5.010358 4.326336 16 C 3.306302 3.185694 3.399584 3.693061 3.737806 17 H 4.766098 5.364650 6.027830 6.028146 5.363802 18 H 3.240311 4.154324 5.053788 5.053824 4.153277 19 O 3.367880 3.584747 4.290149 4.691565 4.413490 20 H 3.687087 3.311266 2.175352 1.111308 2.127587 21 H 3.207526 2.127671 1.111296 2.175328 3.312278 22 H 4.123213 4.182761 3.768038 3.119102 3.041884 23 H 3.571961 3.041946 3.118926 3.769611 4.183081 6 7 8 9 10 6 C 0.000000 7 H 2.183138 0.000000 8 H 3.444011 2.491504 0.000000 9 H 3.708356 4.144006 2.504306 0.000000 10 H 3.229399 4.770951 4.207716 2.277201 0.000000 11 H 2.126797 4.302056 5.019272 4.206582 2.503777 12 H 1.087874 2.450570 4.302052 4.769613 4.144579 13 C 3.306152 4.199318 4.431086 3.477676 3.007966 14 O 3.367555 4.179865 5.124240 4.683196 4.078742 15 C 3.690108 3.675218 4.794129 4.994715 4.996636 16 C 3.591161 3.786215 3.589278 3.005853 3.480751 17 H 4.765393 4.665271 5.746844 5.908891 5.910878 18 H 3.239435 3.001865 4.643552 5.260249 5.261765 19 O 3.840650 3.427549 3.813748 4.077398 4.685948 20 H 3.206806 4.747983 4.203976 2.878132 1.766349 21 H 3.688273 4.123003 2.510420 1.766344 2.877058 22 H 3.572100 4.888610 4.983115 3.554388 2.458698 23 H 4.122912 4.097119 3.205483 2.457322 3.558021 11 12 13 14 15 11 H 0.000000 12 H 2.491506 0.000000 13 C 3.588669 3.785764 0.000000 14 O 3.812250 3.426789 1.403898 0.000000 15 C 4.792562 3.673642 2.289045 1.457993 0.000000 16 C 4.430731 4.198387 1.345258 2.260643 2.289043 17 H 5.745195 4.663691 3.002899 2.082311 1.097237 18 H 4.641717 2.999941 2.985928 2.083271 1.097747 19 O 5.123297 4.178283 2.260645 2.333814 1.457992 20 H 2.510967 4.122381 4.466086 5.316578 6.082383 21 H 4.205116 4.749395 4.794249 5.792289 6.082338 22 H 3.205252 4.097233 1.067295 2.064608 3.259367 23 H 4.983277 4.887783 2.245197 3.321380 3.259361 16 17 18 19 20 16 C 0.000000 17 H 3.002892 0.000000 18 H 2.985930 1.867812 0.000000 19 O 1.403897 2.082312 2.083267 0.000000 20 H 4.795462 7.107062 6.059707 5.792924 0.000000 21 H 4.465214 7.106885 6.060229 5.316469 2.266193 22 H 2.245192 3.910130 3.885407 3.321380 4.064412 23 H 1.067295 3.910108 3.885417 2.064598 4.805905 21 22 23 21 H 0.000000 22 H 4.804120 0.000000 23 H 4.063392 2.900395 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8042769 0.8235008 0.7848512 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 364.8186507511 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_TS_IRC.chk" B after Tr= 0.000531 0.000000 0.000292 Rot= 1.000000 0.000000 -0.000049 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.552948058016E-01 A.U. after 11 cycles NFock= 10 Conv=0.42D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.93D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.94D-04 Max=5.30D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.29D-05 Max=1.11D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.05D-05 Max=1.16D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.53D-06 Max=1.72D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.29D-07 Max=3.98D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.11D-08 Max=6.36D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.39D-08 Max=1.44D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.30D-09 Max=2.54D-08 NDo= 72 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 0.000432752 0.000000565 0.000138076 2 6 0.000562033 0.000000328 0.000227139 3 6 0.000609595 -0.000000992 0.000258744 4 6 0.000612098 0.000000521 0.000260672 5 6 0.000560413 -0.000000471 0.000226393 6 6 0.000431155 -0.000000477 0.000137166 7 1 0.000031305 -0.000000156 0.000007671 8 1 0.000051882 -0.000000181 0.000021894 9 1 0.000050556 -0.000000678 0.000020237 10 1 0.000051369 0.000000331 0.000020249 11 1 0.000051555 0.000000144 0.000021722 12 1 0.000030985 0.000000190 0.000007445 13 6 -0.000906405 0.000002173 -0.000498664 14 8 -0.000774031 0.000025386 -0.000268163 15 6 -0.000097946 -0.000000225 0.000214943 16 6 -0.000906994 -0.000001363 -0.000498688 17 1 0.000032856 -0.000000065 0.000091695 18 1 0.000044847 0.000000017 -0.000053208 19 8 -0.000775411 -0.000025371 -0.000268175 20 1 0.000050639 -0.000000615 0.000023064 21 1 0.000050352 0.000000855 0.000022284 22 1 -0.000096740 0.000002609 -0.000056245 23 1 -0.000096867 -0.000002526 -0.000056250 ------------------------------------------------------------------- Cartesian Forces: Max 0.000906994 RMS 0.000285591 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 = 0.000000076 at pt 91 Maximum DWI gradient std dev = 0.017181569 at pt 47 Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27392 NET REACTION COORDINATE UP TO THIS POINT = 8.35537 # 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 0.912430 0.731355 1.458897 2 6 0 1.534136 1.421132 0.491058 3 6 0 2.283301 0.771165 -0.634207 4 6 0 2.283765 -0.771988 -0.633300 5 6 0 1.533354 -1.421098 0.491626 6 6 0 0.911820 -0.730594 1.459058 7 1 0 0.378721 1.225942 2.267598 8 1 0 1.532911 2.509671 0.471040 9 1 0 1.869955 1.137310 -1.596565 10 1 0 1.872185 -1.139484 -1.595888 11 1 0 1.531238 -2.509640 0.471845 12 1 0 0.377348 -1.224563 2.267632 13 6 0 -1.096442 -0.672432 -1.195267 14 8 0 -1.988896 -1.166917 -0.230933 15 6 0 -2.564302 -0.000194 0.427470 16 6 0 -1.096600 0.672829 -1.195081 17 1 0 -3.646386 -0.000285 0.246221 18 1 0 -2.241019 -0.000311 1.476597 19 8 0 -1.989145 1.166842 -0.230592 20 1 0 3.334246 -1.133349 -0.604387 21 1 0 3.333605 1.133163 -0.607407 22 1 0 -0.593764 -1.449780 -1.726456 23 1 0 -0.594138 1.450449 -1.726076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341277 0.000000 3 C 2.502390 1.499975 0.000000 4 C 2.918542 2.576024 1.543154 0.000000 5 C 2.440125 2.842230 2.576031 1.499973 0.000000 6 C 1.461949 2.440128 2.918561 2.502381 1.341277 7 H 1.087869 2.128187 3.500674 4.004514 3.390292 8 H 2.126797 1.088724 2.192501 3.542970 3.930823 9 H 3.227615 2.133423 1.109526 2.178196 3.319532 10 H 3.708488 3.320598 2.178170 1.109516 2.133501 11 H 3.444016 3.930820 3.542969 2.192505 1.088724 12 H 2.183112 3.390291 4.004529 3.500665 2.128185 13 C 3.612586 3.761203 3.717717 3.428049 3.212777 14 O 3.857027 4.430691 4.708551 4.309698 3.604573 15 C 3.699551 4.338365 5.022092 5.022416 4.337496 16 C 3.329148 3.213066 3.427532 3.718865 3.761139 17 H 4.773749 5.377562 6.044127 6.044482 5.376675 18 H 3.237265 4.152539 5.051745 5.051813 4.151469 19 O 3.385729 3.605406 4.309670 4.709458 4.430241 20 H 3.687743 3.311460 2.175442 1.111273 2.127735 21 H 3.208294 2.127825 1.111260 2.175416 3.312555 22 H 4.143965 4.205647 3.795143 3.151915 3.073328 23 H 3.595956 3.073450 3.151707 3.796803 4.205973 6 7 8 9 10 6 C 0.000000 7 H 2.183110 0.000000 8 H 3.444017 2.491532 0.000000 9 H 3.707279 4.142872 2.504388 0.000000 10 H 3.228341 4.769927 4.207568 2.276795 0.000000 11 H 2.126799 4.302047 5.019312 4.206340 2.503816 12 H 1.087868 2.450506 4.302042 4.768473 4.143496 13 C 3.328955 4.215610 4.451501 3.497959 3.031729 14 O 3.385351 4.192141 5.139376 4.697355 4.095339 15 C 3.698795 3.681150 4.805047 5.005324 5.007433 16 C 3.612174 3.804294 3.614453 3.029418 3.501258 17 H 4.773003 4.668092 5.759821 5.926212 5.928386 18 H 3.236358 2.998735 4.642596 5.257243 5.258928 19 O 3.856265 3.442562 3.834104 4.093825 4.700324 20 H 3.207517 4.748651 4.203920 2.878274 1.766561 21 H 3.689025 4.123785 2.510045 1.766556 2.877110 22 H 3.596041 4.904863 5.002898 3.574887 2.488823 23 H 4.143662 4.116587 3.236295 2.487284 3.578750 11 12 13 14 15 11 H 0.000000 12 H 2.491534 0.000000 13 C 3.613765 3.803758 0.000000 14 O 3.832512 3.441694 1.403898 0.000000 15 C 4.803410 3.679481 2.289060 1.458023 0.000000 16 C 4.451100 4.214617 1.345262 2.260629 2.289058 17 H 5.758086 4.666410 3.005309 2.082301 1.097158 18 H 4.640710 2.996727 2.983398 2.083313 1.097807 19 O 5.138389 4.190493 2.260630 2.333760 1.458021 20 H 2.510635 4.123113 4.493616 5.336332 6.094395 21 H 4.205154 4.750176 4.819862 5.810432 6.094324 22 H 3.235965 4.116615 1.067294 2.064702 3.259404 23 H 5.003038 4.903996 2.245149 3.321357 3.259398 16 17 18 19 20 16 C 0.000000 17 H 3.005303 0.000000 18 H 2.983400 1.867855 0.000000 19 O 1.403897 2.082302 2.083310 0.000000 20 H 4.821161 7.122962 6.057875 5.811119 0.000000 21 H 4.492658 7.122756 6.058404 5.336178 2.266513 22 H 2.245144 3.912925 3.882519 3.321357 4.097370 23 H 1.067294 3.912902 3.882530 2.064692 4.833880 21 22 23 21 H 0.000000 22 H 4.831986 0.000000 23 H 4.096249 2.900229 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8011175 0.8161796 0.7787944 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 364.3016874785 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_TS_IRC.chk" B after Tr= 0.000509 0.000000 0.000262 Rot= 1.000000 0.000000 -0.000041 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.554728650650E-01 A.U. after 11 cycles NFock= 10 Conv=0.41D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.93D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.93D-04 Max=5.28D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.26D-05 Max=1.10D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.05D-05 Max=1.13D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.51D-06 Max=1.70D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.24D-07 Max=3.93D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 40 RMS=6.98D-08 Max=6.26D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.37D-08 Max=1.42D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.28D-09 Max=2.52D-08 NDo= 72 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 0.000380995 0.000000556 0.000119287 2 6 0.000487851 0.000000174 0.000193406 3 6 0.000530770 -0.000000827 0.000221291 4 6 0.000533710 0.000000361 0.000223518 5 6 0.000486078 -0.000000318 0.000192536 6 6 0.000379190 -0.000000492 0.000118233 7 1 0.000027655 -0.000000140 0.000006568 8 1 0.000044664 -0.000000168 0.000018479 9 1 0.000044577 -0.000000562 0.000017095 10 1 0.000045525 0.000000169 0.000017114 11 1 0.000044299 0.000000128 0.000018277 12 1 0.000027293 0.000000177 0.000006303 13 6 -0.000789798 0.000001563 -0.000423060 14 8 -0.000654831 0.000021455 -0.000215753 15 6 -0.000113582 -0.000000208 0.000155141 16 6 -0.000790405 -0.000000767 -0.000423107 17 1 0.000024825 -0.000000061 0.000069930 18 1 0.000030157 0.000000018 -0.000044498 19 8 -0.000656235 -0.000021427 -0.000215791 20 1 0.000044161 -0.000000447 0.000020199 21 1 0.000043831 0.000000740 0.000019299 22 1 -0.000085298 0.000002792 -0.000047231 23 1 -0.000085431 -0.000002716 -0.000047236 ------------------------------------------------------------------- Cartesian Forces: Max 0.000790405 RMS 0.000245874 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 = 0.000000075 at pt 35 Maximum DWI gradient std dev = 0.016289992 at pt 47 Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27392 NET REACTION COORDINATE UP TO THIS POINT = 8.62929 # 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 0.920142 0.731352 1.461285 2 6 0 1.543989 1.421130 0.494860 3 6 0 2.293999 0.771155 -0.629775 4 6 0 2.294533 -0.771988 -0.628817 5 6 0 1.543166 -1.421100 0.495407 6 6 0 0.919490 -0.730590 1.461420 7 1 0 0.385388 1.225912 2.269305 8 1 0 1.543639 2.509685 0.475352 9 1 0 1.880507 1.137068 -1.592210 10 1 0 1.883002 -1.139350 -1.591527 11 1 0 1.541865 -2.509658 0.476101 12 1 0 0.383908 -1.224527 2.269272 13 6 0 -1.112123 -0.672426 -1.203938 14 8 0 -1.998656 -1.166894 -0.234156 15 6 0 -2.567001 -0.000199 0.430464 16 6 0 -1.112294 0.672840 -1.203753 17 1 0 -3.650915 -0.000303 0.260907 18 1 0 -2.232312 -0.000310 1.476058 19 8 0 -1.998928 1.166820 -0.233816 20 1 0 3.344929 -1.133458 -0.599470 21 1 0 3.344190 1.133356 -0.602741 22 1 0 -0.612953 -1.449688 -1.738553 23 1 0 -0.613360 1.450384 -1.738179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341252 0.000000 3 C 2.502318 1.499929 0.000000 4 C 2.918477 2.575992 1.543143 0.000000 5 C 2.440108 2.842230 2.575998 1.499927 0.000000 6 C 1.461942 2.440111 2.918495 2.502309 1.341252 7 H 1.087864 2.128173 3.500609 4.004441 3.390256 8 H 2.126801 1.088730 2.192450 3.542938 3.930837 9 H 3.226567 2.133025 1.109572 2.178081 3.319062 10 H 3.707598 3.320241 2.178053 1.109560 2.133112 11 H 3.444020 3.930834 3.542937 2.192453 1.088730 12 H 2.183084 3.390255 4.004456 3.500600 2.128172 13 C 3.633746 3.784682 3.743695 3.456296 3.240192 14 O 3.872627 4.447434 4.726461 4.329340 3.625105 15 C 3.709168 4.350237 5.034721 5.035102 4.349327 16 C 3.352111 3.240534 3.455713 3.744937 3.784600 17 H 4.782341 5.390939 6.060566 6.060978 5.390003 18 H 3.236281 4.152552 5.051453 5.051565 4.151451 19 O 3.403523 3.626004 4.329268 4.727453 4.446968 20 H 3.688335 3.311626 2.175528 1.111240 2.127874 21 H 3.209021 2.127973 1.111225 2.175498 3.312833 22 H 4.164886 4.228726 3.822552 3.185007 3.104874 23 H 3.620111 3.105072 3.184752 3.824325 4.229058 6 7 8 9 10 6 C 0.000000 7 H 2.183081 0.000000 8 H 3.444021 2.491563 0.000000 9 H 3.706260 4.141807 2.504470 0.000000 10 H 3.227372 4.768997 4.207448 2.276420 0.000000 11 H 2.126802 4.302035 5.019344 4.206091 2.503839 12 H 1.087863 2.450440 4.302031 4.767387 4.142500 13 C 3.351861 4.231978 4.472015 3.518644 3.055981 14 O 3.403075 4.204343 5.154463 4.711736 4.112236 15 C 3.708364 3.687992 4.816523 5.016464 5.018828 16 C 3.633306 3.822443 3.639694 3.053402 3.522244 17 H 4.781543 4.672152 5.773163 5.943423 5.945854 18 H 3.235333 2.997534 4.643198 5.255775 5.257689 19 O 3.871841 3.457466 3.854347 4.110491 4.714995 20 H 3.208166 4.749250 4.203853 2.878429 1.766761 21 H 3.689747 4.124527 2.509692 1.766757 2.877144 22 H 3.620126 4.921224 5.022838 3.595840 2.519468 23 H 4.164578 4.136159 3.267183 2.517706 3.600007 11 12 13 14 15 11 H 0.000000 12 H 2.491563 0.000000 13 C 3.638902 3.821794 0.000000 14 O 3.852633 3.456456 1.403893 0.000000 15 C 4.814795 3.686199 2.289067 1.458051 0.000000 16 C 4.471551 4.230902 1.345266 2.260614 2.289065 17 H 5.771321 4.670337 3.007156 2.082301 1.097096 18 H 4.641245 2.995414 2.981433 2.083349 1.097854 19 O 5.153416 4.202606 2.260616 2.333713 1.458049 20 H 2.510343 4.123787 4.521421 5.356163 6.107042 21 H 4.205214 4.750931 4.845721 5.828637 6.106934 22 H 3.266722 4.136072 1.067296 2.064790 3.259441 23 H 5.022944 4.920300 2.245106 3.321336 3.259435 16 17 18 19 20 16 C 0.000000 17 H 3.007149 0.000000 18 H 2.981436 1.867894 0.000000 19 O 1.403892 2.082303 2.083346 0.000000 20 H 4.847134 7.139056 6.057842 5.829390 0.000000 21 H 4.520347 7.138807 6.058381 5.355944 2.266816 22 H 2.245101 3.915070 3.880302 3.321336 4.130659 23 H 1.067296 3.915045 3.880314 2.064780 4.862196 21 22 23 21 H 0.000000 22 H 4.860161 0.000000 23 H 4.129398 2.900072 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7981005 0.8088613 0.7726903 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 363.7834630998 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_TS_IRC.chk" B after Tr= 0.000491 0.000000 0.000236 Rot= 1.000000 0.000000 -0.000034 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.556258229148E-01 A.U. after 11 cycles NFock= 10 Conv=0.38D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.93D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.93D-04 Max=5.26D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.23D-05 Max=1.10D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.05D-05 Max=1.11D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.50D-06 Max=1.69D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.19D-07 Max=3.89D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.85D-08 Max=6.18D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.35D-08 Max=1.41D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.27D-09 Max=2.49D-08 NDo= 72 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 0.000333422 0.000000572 0.000101847 2 6 0.000421839 0.000000039 0.000163717 3 6 0.000459695 -0.000000694 0.000187781 4 6 0.000463174 0.000000226 0.000190381 5 6 0.000419847 -0.000000182 0.000162679 6 6 0.000331350 -0.000000531 0.000100614 7 1 0.000024268 -0.000000129 0.000005526 8 1 0.000038367 -0.000000169 0.000015548 9 1 0.000039075 -0.000000489 0.000014351 10 1 0.000040194 0.000000038 0.000014381 11 1 0.000037957 0.000000122 0.000015307 12 1 0.000023855 0.000000169 0.000005210 13 6 -0.000681869 0.000001069 -0.000353971 14 8 -0.000554839 0.000018119 -0.000175348 15 6 -0.000122447 -0.000000201 0.000109260 16 6 -0.000682503 -0.000000284 -0.000354062 17 1 0.000018289 -0.000000059 0.000052987 18 1 0.000019194 0.000000021 -0.000037084 19 8 -0.000556298 -0.000018064 -0.000175414 20 1 0.000038332 -0.000000292 0.000017565 21 1 0.000037952 0.000000649 0.000016514 22 1 -0.000074354 0.000002879 -0.000038891 23 1 -0.000074497 -0.000002810 -0.000038897 ------------------------------------------------------------------- Cartesian Forces: Max 0.000682503 RMS 0.000210754 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 = 0.000000067 at pt 41 Maximum DWI gradient std dev = 0.015551889 at pt 47 Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27393 NET REACTION COORDINATE UP TO THIS POINT = 8.90322 # 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 0.928012 0.731349 1.463654 2 6 0 1.553936 1.421127 0.498604 3 6 0 2.304819 0.771144 -0.625390 4 6 0 2.305450 -0.771989 -0.624361 5 6 0 1.553059 -1.421102 0.499124 6 6 0 0.927303 -0.730587 1.463756 7 1 0 0.392214 1.225881 2.270992 8 1 0 1.554409 2.509696 0.479577 9 1 0 1.891239 1.136821 -1.587928 10 1 0 1.894100 -1.139251 -1.587237 11 1 0 1.552499 -2.509674 0.480249 12 1 0 0.390588 -1.224491 2.270868 13 6 0 -1.127850 -0.672419 -1.212413 14 8 0 -2.008388 -1.166874 -0.237191 15 6 0 -2.570322 -0.000204 0.432957 16 6 0 -1.128038 0.672853 -1.212230 17 1 0 -3.655785 -0.000323 0.273941 18 1 0 -2.225406 -0.000308 1.475262 19 8 0 -2.008688 1.166801 -0.236854 20 1 0 3.355770 -1.133539 -0.594465 21 1 0 3.354894 1.133557 -0.598083 22 1 0 -0.632187 -1.449599 -1.750409 23 1 0 -0.632636 1.450326 -1.750043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341229 0.000000 3 C 2.502256 1.499888 0.000000 4 C 2.918419 2.575962 1.543134 0.000000 5 C 2.440091 2.842229 2.575969 1.499886 0.000000 6 C 1.461936 2.440094 2.918437 2.502246 1.341229 7 H 1.087859 2.128163 3.500553 4.004376 3.390221 8 H 2.126805 1.088735 2.192403 3.542908 3.930846 9 H 3.225580 2.132656 1.109617 2.177978 3.318602 10 H 3.706805 3.319937 2.177946 1.109603 2.132756 11 H 3.444023 3.930844 3.542907 2.192407 1.088736 12 H 2.183055 3.390220 4.004391 3.500544 2.128162 13 C 3.654924 3.808214 3.769839 3.484720 3.267591 14 O 3.888261 4.464224 4.744509 4.349142 3.645640 15 C 3.719658 4.362797 5.047978 5.048439 4.361834 16 C 3.375073 3.268005 3.484042 3.771207 3.808104 17 H 4.791864 5.404830 6.077232 6.077725 5.403829 18 H 3.237206 4.154247 5.052803 5.052976 4.153107 19 O 3.421338 3.646624 4.349005 4.745615 4.463736 20 H 3.688857 3.311755 2.175609 1.111208 2.128002 21 H 3.209718 2.128114 1.111191 2.175575 3.313118 22 H 4.185804 4.251854 3.850113 3.218206 3.136320 23 H 3.644228 3.136617 3.217883 3.852038 4.252188 6 7 8 9 10 6 C 0.000000 7 H 2.183052 0.000000 8 H 3.444024 2.491595 0.000000 9 H 3.705288 4.140806 2.504559 0.000000 10 H 3.226493 4.768170 4.207365 2.276074 0.000000 11 H 2.126806 4.302022 5.019370 4.205833 2.503847 12 H 1.087858 2.450372 4.302017 4.766346 4.141593 13 C 3.374746 4.248323 4.492571 3.539669 3.080683 14 O 3.420796 4.216533 5.169569 4.726372 4.129504 15 C 3.718788 3.695711 4.828579 5.028154 5.030873 16 C 3.654445 3.840553 3.664932 3.077734 3.543680 17 H 4.790995 4.677402 5.786933 5.960631 5.963419 18 H 3.236203 2.998109 4.645267 5.255755 5.257987 19 O 3.887441 3.472335 3.874570 4.127436 4.730028 20 H 3.208753 4.749776 4.203764 2.878603 1.766948 21 H 3.690448 4.125239 2.509355 1.766944 2.877151 22 H 3.644151 4.937536 5.042822 3.617132 2.550503 23 H 4.185486 4.155649 3.297974 2.548432 3.621713 11 12 13 14 15 11 H 0.000000 12 H 2.491595 0.000000 13 C 3.663998 3.839750 0.000000 14 O 3.872692 3.471133 1.403884 0.000000 15 C 4.826731 3.693750 2.289070 1.458077 0.000000 16 C 4.492020 4.247130 1.345272 2.260600 2.289068 17 H 5.784948 4.675408 3.008557 2.082310 1.097048 18 H 4.643224 2.995836 2.979926 2.083380 1.097893 19 O 5.168438 4.214674 2.260602 2.333676 1.458075 20 H 2.510088 4.124404 4.549432 5.376146 6.120344 21 H 4.205301 4.751671 4.871749 5.846967 6.120184 22 H 3.297339 4.155407 1.067301 2.064871 3.259479 23 H 5.042877 4.936533 2.245068 3.321318 3.259472 16 17 18 19 20 16 C 0.000000 17 H 3.008550 0.000000 18 H 2.979929 1.867929 0.000000 19 O 1.403883 2.082311 2.083376 0.000000 20 H 4.873317 7.155431 6.059497 5.847808 0.000000 21 H 4.548198 7.155119 6.060046 5.375835 2.267099 22 H 2.245063 3.916700 3.878627 3.321318 4.164120 23 H 1.067300 3.916672 3.878640 2.064860 4.890715 21 22 23 21 H 0.000000 22 H 4.888493 0.000000 23 H 4.162661 2.899925 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7952530 0.8015488 0.7665377 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 363.2645692696 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_TS_IRC.chk" B after Tr= 0.000477 0.000000 0.000215 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=911009. 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) = -0.557565624082E-01 A.U. after 11 cycles NFock= 10 Conv=0.39D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.94D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.92D-04 Max=5.26D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.20D-05 Max=1.10D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.04D-05 Max=1.08D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.48D-06 Max=1.67D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.13D-07 Max=3.84D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.72D-08 Max=6.11D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.32D-08 Max=1.39D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.25D-09 Max=2.47D-08 NDo= 72 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 0.000290009 0.000000601 0.000085783 2 6 0.000363026 -0.000000086 0.000137439 3 6 0.000396177 -0.000000589 0.000158068 4 6 0.000400354 0.000000105 0.000161156 5 6 0.000360750 -0.000000058 0.000136181 6 6 0.000287576 -0.000000583 0.000084298 7 1 0.000021185 -0.000000115 0.000004560 8 1 0.000032842 -0.000000174 0.000012997 9 1 0.000034099 -0.000000454 0.000011955 10 1 0.000035438 -0.000000074 0.000012003 11 1 0.000032364 0.000000119 0.000012707 12 1 0.000020700 0.000000161 0.000004174 13 6 -0.000582894 0.000000701 -0.000291669 14 8 -0.000471114 0.000015325 -0.000143830 15 6 -0.000126167 -0.000000178 0.000074453 16 6 -0.000583577 0.000000103 -0.000291788 17 1 0.000013148 -0.000000059 0.000039874 18 1 0.000011097 0.000000023 -0.000030918 19 8 -0.000472670 -0.000015265 -0.000143946 20 1 0.000033133 -0.000000145 0.000015250 21 1 0.000032692 0.000000585 0.000014003 22 1 -0.000064006 0.000002850 -0.000031372 23 1 -0.000064161 -0.000002793 -0.000031377 ------------------------------------------------------------------- Cartesian Forces: Max 0.000583577 RMS 0.000179766 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 = 0.000000061 at pt 16 Maximum DWI gradient std dev = 0.015023055 at pt 71 Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27393 NET REACTION COORDINATE UP TO THIS POINT = 9.17714 # 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 0.936037 0.731346 1.465984 2 6 0 1.563987 1.421123 0.502277 3 6 0 2.315771 0.771133 -0.621063 4 6 0 2.316542 -0.771992 -0.619934 5 6 0 1.563035 -1.421103 0.502756 6 6 0 0.935248 -0.730583 1.466037 7 1 0 0.399196 1.225850 2.272640 8 1 0 1.565237 2.509704 0.483706 9 1 0 1.902158 1.136560 -1.583733 10 1 0 1.905541 -1.139195 -1.583029 11 1 0 1.563138 -2.509686 0.484268 12 1 0 0.397364 -1.224453 2.272385 13 6 0 -1.143552 -0.672410 -1.220612 14 8 0 -2.018161 -1.166859 -0.240086 15 6 0 -2.574283 -0.000210 0.434984 16 6 0 -1.143762 0.672868 -1.220434 17 1 0 -3.661058 -0.000348 0.285471 18 1 0 -2.220192 -0.000305 1.474240 19 8 0 -2.018496 1.166788 -0.239754 20 1 0 3.366795 -1.133583 -0.589341 21 1 0 3.365725 1.133774 -0.593449 22 1 0 -0.651324 -1.449512 -1.761879 23 1 0 -0.651828 1.450277 -1.761526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341210 0.000000 3 C 2.502202 1.499853 0.000000 4 C 2.918368 2.575936 1.543126 0.000000 5 C 2.440076 2.842226 2.575943 1.499850 0.000000 6 C 1.461930 2.440079 2.918387 2.502192 1.341210 7 H 1.087854 2.128157 3.500506 4.004319 3.390187 8 H 2.126809 1.088740 2.192360 3.542881 3.930853 9 H 3.224649 2.132317 1.109660 2.177887 3.318144 10 H 3.706123 3.319698 2.177849 1.109645 2.132436 11 H 3.444026 3.930850 3.542879 2.192364 1.088740 12 H 2.183026 3.390186 4.004334 3.500496 2.128156 13 C 3.676006 3.831709 3.796076 3.513258 3.294867 14 O 3.903991 4.481131 4.762764 4.369194 3.666254 15 C 3.731016 4.376071 5.061901 5.062476 4.375035 16 C 3.397914 3.295379 3.512445 3.797621 3.831559 17 H 4.802319 5.419288 6.094217 6.094825 5.418201 18 H 3.239933 4.157545 5.055727 5.055989 4.156351 19 O 3.439246 3.667354 4.368960 4.764027 4.480609 20 H 3.689296 3.311837 2.175684 1.111178 2.128120 21 H 3.210389 2.128249 1.111159 2.175645 3.313420 22 H 4.206537 4.274874 3.877677 3.251353 3.167453 23 H 3.668105 3.167885 3.250928 3.879810 4.275209 6 7 8 9 10 6 C 0.000000 7 H 2.183023 0.000000 8 H 3.444027 2.491630 0.000000 9 H 3.704354 4.139865 2.504665 0.000000 10 H 3.225715 4.767463 4.207335 2.275758 0.000000 11 H 2.126811 4.302007 5.019390 4.205553 2.503838 12 H 1.087853 2.450304 4.302003 4.765337 4.140783 13 C 3.397481 4.264536 4.513101 3.560980 3.105834 14 O 3.438577 4.228766 5.184759 4.741311 4.147252 15 C 3.730056 3.704292 4.841246 5.040436 5.043658 16 C 3.675470 3.858506 3.690085 3.102358 3.565571 17 H 4.801355 4.683809 5.801191 5.977948 5.981245 18 H 3.238854 3.000348 4.648739 5.257132 5.259814 19 O 3.903119 3.487240 3.894863 4.144723 4.745526 20 H 3.209269 4.750211 4.203639 2.878806 1.767120 21 H 3.691142 4.125923 2.509024 1.767116 2.877116 22 H 3.667902 4.953634 5.062725 3.638650 2.581829 23 H 4.206200 4.174867 3.328487 2.579316 3.643811 11 12 13 14 15 11 H 0.000000 12 H 2.491629 0.000000 13 C 3.688953 3.857487 0.000000 14 O 3.892760 3.485769 1.403870 0.000000 15 C 4.839231 3.702094 2.289070 1.458101 0.000000 16 C 4.512424 4.263177 1.345278 2.260586 2.289068 17 H 5.799011 4.681565 3.009616 2.082323 1.097012 18 H 4.646572 2.997862 2.978776 2.083406 1.097923 19 O 5.183509 4.226731 2.260588 2.333646 1.458099 20 H 2.509876 4.124955 4.577599 5.396373 6.134345 21 H 4.205425 4.752411 4.897879 5.865493 6.134109 22 H 3.327610 4.174408 1.067308 2.064943 3.259517 23 H 5.062704 4.952517 2.245034 3.321302 3.259510 16 17 18 19 20 16 C 0.000000 17 H 3.009609 0.000000 18 H 2.978780 1.867958 0.000000 19 O 1.403870 2.082325 2.083401 0.000000 20 H 4.899660 7.172185 6.062764 5.866454 0.000000 21 H 4.576136 7.171779 6.063328 5.395927 2.267361 22 H 2.245029 3.917935 3.877372 3.321302 4.197611 23 H 1.067307 3.917905 3.877388 2.064931 4.919317 21 22 23 21 H 0.000000 22 H 4.916836 0.000000 23 H 4.195868 2.899789 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7926080 0.7942426 0.7603325 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 362.7454552543 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_TS_IRC.chk" B after Tr= 0.000468 0.000000 0.000198 Rot= 1.000000 0.000000 -0.000021 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.558676847995E-01 A.U. after 11 cycles NFock= 10 Conv=0.36D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.94D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.91D-04 Max=5.25D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.17D-05 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.04D-05 Max=1.06D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.47D-06 Max=1.66D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.08D-07 Max=3.79D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.60D-08 Max=6.07D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.30D-08 Max=1.37D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.23D-09 Max=2.45D-08 NDo= 72 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 0.000250580 0.000000633 0.000071005 2 6 0.000310804 -0.000000206 0.000114192 3 6 0.000339828 -0.000000515 0.000131895 4 6 0.000344947 -0.000000008 0.000135648 5 6 0.000308114 0.000000060 0.000112618 6 6 0.000247649 -0.000000644 0.000069183 7 1 0.000018368 -0.000000100 0.000003655 8 1 0.000027986 -0.000000182 0.000010767 9 1 0.000029624 -0.000000453 0.000009871 10 1 0.000031270 -0.000000175 0.000009952 11 1 0.000027416 0.000000115 0.000010406 12 1 0.000017790 0.000000158 0.000003171 13 6 -0.000492993 0.000000457 -0.000236247 14 8 -0.000400730 0.000012941 -0.000118586 15 6 -0.000126362 -0.000000170 0.000048191 16 6 -0.000493749 0.000000380 -0.000236413 17 1 0.000009084 -0.000000062 0.000029678 18 1 0.000005126 0.000000029 -0.000025740 19 8 -0.000402435 -0.000012859 -0.000118765 20 1 0.000028529 0.000000005 0.000013280 21 1 0.000028016 0.000000548 0.000011762 22 1 -0.000054345 0.000002706 -0.000024759 23 1 -0.000054516 -0.000002658 -0.000024763 ------------------------------------------------------------------- Cartesian Forces: Max 0.000493749 RMS 0.000152494 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 = 0.000000055 at pt 14 Maximum DWI gradient std dev = 0.014664615 at pt 71 Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27392 NET REACTION COORDINATE UP TO THIS POINT = 9.45107 # 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 0.944211 0.731343 1.468244 2 6 0 1.574154 1.421117 0.505860 3 6 0 2.326875 0.771122 -0.616807 4 6 0 2.327851 -0.771997 -0.615533 5 6 0 1.573094 -1.421105 0.506277 6 6 0 0.943306 -0.730581 1.468224 7 1 0 0.406323 1.225818 2.274214 8 1 0 1.576145 2.509708 0.487726 9 1 0 1.913280 1.136267 -1.579640 10 1 0 1.917428 -1.139202 -1.578918 11 1 0 1.573774 -2.509698 0.488123 12 1 0 0.404192 -1.224415 2.273767 13 6 0 -1.159157 -0.672398 -1.228451 14 8 0 -2.028044 -1.166846 -0.242874 15 6 0 -2.578925 -0.000217 0.436562 16 6 0 -1.159396 0.672886 -1.228278 17 1 0 -3.666811 -0.000379 0.295580 18 1 0 -2.216639 -0.000300 1.473015 19 8 0 -2.028425 1.166777 -0.242549 20 1 0 3.378054 -1.133572 -0.584032 21 1 0 3.376697 1.134023 -0.588857 22 1 0 -0.670219 -1.449427 -1.772813 23 1 0 -0.670795 1.450239 -1.772481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341193 0.000000 3 C 2.502155 1.499822 0.000000 4 C 2.918324 2.575913 1.543119 0.000000 5 C 2.440062 2.842222 2.575920 1.499819 0.000000 6 C 1.461924 2.440065 2.918344 2.502144 1.341193 7 H 1.087849 2.128155 3.500467 4.004269 3.390155 8 H 2.126814 1.088744 2.192321 3.542856 3.930858 9 H 3.223764 2.132008 1.109703 2.177807 3.317669 10 H 3.705575 3.319544 2.177761 1.109684 2.132153 11 H 3.444028 3.930854 3.542853 2.192326 1.088745 12 H 2.182998 3.390154 4.004285 3.500457 2.128153 13 C 3.696864 3.855078 3.822339 3.541866 3.321903 14 O 3.919865 4.498219 4.781303 4.389601 3.687013 15 C 3.743265 4.390109 5.076556 5.077302 4.388968 16 C 3.420498 3.322556 3.540852 3.824138 3.854864 17 H 4.813739 5.434389 6.111624 6.112405 5.433181 18 H 3.244425 4.162441 5.060234 5.060626 4.161170 19 O 3.457308 3.688276 4.389220 4.782792 4.497645 20 H 3.689626 3.311851 2.175755 1.111151 2.128223 21 H 3.211044 2.128378 1.111128 2.175707 3.313756 22 H 4.226889 4.297625 3.905094 3.284301 3.198047 23 H 3.691524 3.198669 3.283719 3.907523 4.297952 6 7 8 9 10 6 C 0.000000 7 H 2.182994 0.000000 8 H 3.444029 2.491666 0.000000 9 H 3.703438 4.138977 2.504796 0.000000 10 H 3.225053 4.766905 4.207379 2.275473 0.000000 11 H 2.126816 4.301992 5.019406 4.205231 2.503801 12 H 1.087849 2.450234 4.301988 4.764338 4.140088 13 C 3.419911 4.280492 4.533535 3.582523 3.131470 14 O 3.456458 4.241075 5.200096 4.756606 4.165636 15 C 3.742174 3.713736 4.854581 5.053372 5.057335 16 C 3.696241 3.876166 3.715073 3.127221 3.587960 17 H 4.812636 4.691373 5.816017 5.995484 5.999532 18 H 3.243236 3.004199 4.653616 5.259915 5.263259 19 O 3.918915 3.502226 3.915315 4.162425 4.761636 20 H 3.209698 4.750524 4.203455 2.879057 1.767275 21 H 3.691846 4.126588 2.508691 1.767271 2.877019 22 H 3.691141 4.969337 5.082415 3.660272 2.613379 23 H 4.226519 4.193601 3.358534 2.610212 3.666274 11 12 13 14 15 11 H 0.000000 12 H 2.491665 0.000000 13 C 3.713651 3.874830 0.000000 14 O 3.912888 3.500366 1.403853 0.000000 15 C 4.852325 3.711195 2.289069 1.458124 0.000000 16 C 4.532669 4.278887 1.345284 2.260572 2.289067 17 H 5.813560 4.688769 3.010417 2.082339 1.096984 18 H 4.651270 3.001402 2.977902 2.083428 1.097946 19 O 5.198672 4.238782 2.260574 2.333623 1.458122 20 H 2.509715 4.125424 4.605892 5.416954 6.149122 21 H 4.205606 4.753171 4.924044 5.884295 6.148774 22 H 3.357307 4.192827 1.067317 2.065007 3.259556 23 H 5.082275 4.968047 2.245006 3.321288 3.259548 16 17 18 19 20 16 C 0.000000 17 H 3.010409 0.000000 18 H 2.977906 1.867981 0.000000 19 O 1.403853 2.082341 2.083423 0.000000 20 H 4.926134 7.189435 6.067647 5.885426 0.000000 21 H 4.604090 7.188888 6.068230 5.416304 2.267600 22 H 2.245000 3.918872 3.876440 3.321289 4.231014 23 H 1.067316 3.918836 3.876459 2.064994 4.947896 21 22 23 21 H 0.000000 22 H 4.945047 0.000000 23 H 4.228848 2.899666 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7902076 0.7869416 0.7540679 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 362.2264830911 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_TS_IRC.chk" B after Tr= 0.000464 0.000000 0.000184 Rot= 1.000000 0.000001 -0.000015 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.559615486741E-01 A.U. after 11 cycles NFock= 10 Conv=0.37D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.94D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.91D-04 Max=5.25D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.15D-05 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.04D-05 Max=1.04D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.45D-06 Max=1.65D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.02D-07 Max=3.74D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.49D-08 Max=6.03D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.27D-08 Max=1.35D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.21D-09 Max=2.43D-08 NDo= 72 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 0.000214896 0.000000671 0.000057382 2 6 0.000264694 -0.000000336 0.000093718 3 6 0.000290131 -0.000000473 0.000108928 4 6 0.000296598 -0.000000132 0.000113638 5 6 0.000261403 0.000000191 0.000091677 6 6 0.000211249 -0.000000720 0.000055070 7 1 0.000015803 -0.000000086 0.000002799 8 1 0.000023747 -0.000000192 0.000008831 9 1 0.000025595 -0.000000490 0.000008066 10 1 0.000027690 -0.000000278 0.000008214 11 1 0.000023045 0.000000108 0.000008366 12 1 0.000015093 0.000000165 0.000002168 13 6 -0.000412090 0.000000326 -0.000187563 14 8 -0.000341138 0.000010798 -0.000097677 15 6 -0.000124417 -0.000000163 0.000028425 16 6 -0.000412945 0.000000574 -0.000187791 17 1 0.000005717 -0.000000065 0.000021657 18 1 0.000000712 0.000000035 -0.000021227 19 8 -0.000343081 -0.000010687 -0.000097944 20 1 0.000024475 0.000000173 0.000011665 21 1 0.000023879 0.000000547 0.000009757 22 1 -0.000045430 0.000002448 -0.000019078 23 1 -0.000045624 -0.000002413 -0.000019082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000412945 RMS 0.000128576 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 = 0.000000047 at pt 77 Maximum DWI gradient std dev = 0.014338336 at pt 95 Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27392 NET REACTION COORDINATE UP TO THIS POINT = 9.72499 # 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 0.952525 0.731339 1.470391 2 6 0 1.584455 1.421109 0.509328 3 6 0 2.338155 0.771108 -0.612642 4 6 0 2.339447 -0.772005 -0.611145 5 6 0 1.583233 -1.421108 0.509650 6 6 0 0.951443 -0.730579 1.470260 7 1 0 0.413582 1.225785 2.275669 8 1 0 1.587172 2.509710 0.491623 9 1 0 1.924603 1.135912 -1.575670 10 1 0 1.929925 -1.139301 -1.574921 11 1 0 1.584387 -2.509708 0.491766 12 1 0 0.410994 -1.224377 2.274925 13 6 0 -1.174583 -0.672381 -1.235827 14 8 0 -2.038098 -1.166834 -0.245570 15 6 0 -2.584323 -0.000226 0.437692 16 6 0 -1.174862 0.672909 -1.235665 17 1 0 -3.673141 -0.000420 0.304270 18 1 0 -2.214810 -0.000290 1.471608 19 8 0 -2.038544 1.166770 -0.245259 20 1 0 3.389624 -1.133477 -0.578429 21 1 0 3.387826 1.134331 -0.584352 22 1 0 -0.688710 -1.449342 -1.783045 23 1 0 -0.689388 1.450215 -1.782744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341178 0.000000 3 C 2.502115 1.499795 0.000000 4 C 2.918285 2.575892 1.543114 0.000000 5 C 2.440050 2.842217 2.575899 1.499792 0.000000 6 C 1.461919 2.440052 2.918307 2.502102 1.341178 7 H 1.087845 2.128157 3.500436 4.004224 3.390125 8 H 2.126820 1.088748 2.192285 3.542833 3.930861 9 H 3.222903 2.131726 1.109743 2.177740 3.317144 10 H 3.705203 3.319509 2.177681 1.109720 2.131912 11 H 3.444031 3.930857 3.542829 2.192291 1.088748 12 H 2.182969 3.390123 4.004242 3.500424 2.128155 13 C 3.717342 3.878216 3.848552 3.570512 3.348557 14 O 3.935913 4.515552 4.800204 4.410492 3.707972 15 C 3.756454 4.405001 5.092048 5.093055 4.403704 16 C 3.442663 3.349423 3.569187 3.850736 3.877902 17 H 4.826188 5.450239 6.129573 6.130623 5.448854 18 H 3.250737 4.169025 5.066423 5.067017 4.167639 19 O 3.475564 3.709475 4.409877 4.802033 4.514894 20 H 3.689804 3.311761 2.175821 1.111127 2.128308 21 H 3.211707 2.128503 1.111098 2.175760 3.314161 22 H 4.246630 4.319924 3.932194 3.316906 3.227843 23 H 3.714236 3.228747 3.316074 3.935066 4.320229 6 7 8 9 10 6 C 0.000000 7 H 2.182966 0.000000 8 H 3.444032 2.491705 0.000000 9 H 3.702502 4.138124 2.504971 0.000000 10 H 3.224532 4.766547 4.207536 2.275219 0.000000 11 H 2.126821 4.301976 5.019419 4.204829 2.503719 12 H 1.087845 2.450163 4.301972 4.763303 4.139529 13 C 3.441843 4.296034 4.553798 3.604215 3.157685 14 O 3.474443 4.253471 5.215651 4.772296 4.184871 15 C 3.755164 3.724070 4.868681 5.067036 5.072134 16 C 3.716583 3.893365 3.739812 3.152246 3.610942 17 H 4.824878 4.700138 5.831530 6.013332 6.018535 18 H 3.249382 3.009687 4.659993 5.264181 5.268540 19 O 3.934840 3.517312 3.936025 4.180607 4.778568 20 H 3.210012 4.750665 4.203172 2.879392 1.767413 21 H 3.692598 4.127252 2.508335 1.767409 2.876822 22 H 3.713585 4.984426 5.101749 3.681840 2.645126 23 H 4.246202 4.211607 3.387920 2.640950 3.689117 11 12 13 14 15 11 H 0.000000 12 H 2.491703 0.000000 13 C 3.737950 3.891546 0.000000 14 O 3.933113 3.514863 1.403835 0.000000 15 C 4.866064 3.721007 2.289067 1.458144 0.000000 16 C 4.552639 4.294051 1.345289 2.260557 2.289064 17 H 5.828661 4.696989 3.011017 2.082358 1.096962 18 H 4.657378 3.006418 2.977244 2.083448 1.097963 19 O 5.213955 4.250781 2.260560 2.333605 1.458141 20 H 2.509624 4.125788 4.634303 5.438021 6.164804 21 H 4.205882 4.753998 4.950172 5.903456 6.164281 22 H 3.386165 4.210353 1.067328 2.065064 3.259595 23 H 5.101416 4.982867 2.244982 3.321275 3.259585 16 17 18 19 20 16 C 0.000000 17 H 3.011008 0.000000 18 H 2.977250 1.867996 0.000000 19 O 1.403834 2.082360 2.083442 0.000000 20 H 4.952728 7.207331 6.074244 5.904841 0.000000 21 H 4.631980 7.206564 6.074855 5.437051 2.267816 22 H 2.244976 3.919578 3.875758 3.321277 4.264232 23 H 1.067326 3.919535 3.875782 2.065048 4.976362 21 22 23 21 H 0.000000 22 H 4.972964 0.000000 23 H 4.261408 2.899557 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7881076 0.7796445 0.7477350 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 361.7080360480 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_TS_IRC.chk" B after Tr= 0.000463 0.000000 0.000173 Rot= 1.000000 0.000001 -0.000008 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.560403053009E-01 A.U. after 11 cycles NFock= 10 Conv=0.51D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.94D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.90D-04 Max=5.25D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.12D-05 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.04D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.44D-06 Max=1.63D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.97D-07 Max=3.69D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.37D-08 Max=5.98D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.25D-08 Max=1.33D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.19D-09 Max=2.40D-08 NDo= 72 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 0.000182788 0.000000722 0.000044814 2 6 0.000224300 -0.000000498 0.000075835 3 6 0.000246477 -0.000000476 0.000088775 4 6 0.000254986 -0.000000296 0.000094943 5 6 0.000220105 0.000000353 0.000073057 6 6 0.000178051 -0.000000824 0.000041749 7 1 0.000013485 -0.000000073 0.000001989 8 1 0.000020088 -0.000000210 0.000007172 9 1 0.000021936 -0.000000580 0.000006514 10 1 0.000024723 -0.000000387 0.000006801 11 1 0.000019186 0.000000104 0.000006549 12 1 0.000012583 0.000000189 0.000001125 13 6 -0.000339874 0.000000297 -0.000145242 14 8 -0.000290373 0.000008759 -0.000079813 15 6 -0.000121394 -0.000000160 0.000013603 16 6 -0.000340890 0.000000716 -0.000145568 17 1 0.000002705 -0.000000074 0.000015256 18 1 -0.000002547 0.000000046 -0.000017088 19 8 -0.000292678 -0.000008607 -0.000080203 20 1 0.000020904 0.000000387 0.000010424 21 1 0.000020223 0.000000594 0.000007924 22 1 -0.000037278 0.000002087 -0.000014307 23 1 -0.000037504 -0.000002069 -0.000014308 ------------------------------------------------------------------- Cartesian Forces: Max 0.000340890 RMS 0.000107703 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 = 0.000000042 at pt 16 Maximum DWI gradient std dev = 0.013832208 at pt 142 Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27391 NET REACTION COORDINATE UP TO THIS POINT = 9.99890 # 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 0.960965 0.731335 1.472367 2 6 0 1.594920 1.421099 0.512653 3 6 0 2.349631 0.771090 -0.608603 4 6 0 2.351435 -0.772017 -0.606746 5 6 0 1.593442 -1.421113 0.512818 6 6 0 0.959601 -0.730580 1.472055 7 1 0 0.420958 1.225750 2.276945 8 1 0 1.598381 2.509708 0.495391 9 1 0 1.936081 1.135434 -1.571851 10 1 0 1.943306 -1.139551 -1.571057 11 1 0 1.594936 -2.509720 0.495118 12 1 0 0.417633 -1.224337 2.275719 13 6 0 -1.189729 -0.672356 -1.242612 14 8 0 -2.048384 -1.166823 -0.248172 15 6 0 -2.590597 -0.000236 0.438353 16 6 0 -1.190067 0.672938 -1.242467 17 1 0 -3.680177 -0.000477 0.311451 18 1 0 -2.214884 -0.000274 1.470044 19 8 0 -2.048923 1.166766 -0.247883 20 1 0 3.401625 -1.133239 -0.572337 21 1 0 3.399111 1.134755 -0.580033 22 1 0 -0.706600 -1.449252 -1.792369 23 1 0 -0.707428 1.450209 -1.792121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341166 0.000000 3 C 2.502081 1.499771 0.000000 4 C 2.918250 2.575874 1.543109 0.000000 5 C 2.440040 2.842213 2.575881 1.499768 0.000000 6 C 1.461915 2.440042 2.918276 2.502066 1.341166 7 H 1.087842 2.128163 3.500412 4.004184 3.390096 8 H 2.126827 1.088751 2.192253 3.542812 3.930863 9 H 3.222019 2.131467 1.109783 2.177686 3.316501 10 H 3.705083 3.319661 2.177607 1.109751 2.131717 11 H 3.444033 3.930858 3.542807 2.192261 1.088751 12 H 2.182942 3.390094 4.004205 3.500398 2.128160 13 C 3.737237 3.900997 3.874607 3.599181 3.374642 14 O 3.952144 4.533196 4.819540 4.432027 3.729164 15 C 3.770673 4.420890 5.108514 5.109947 4.419346 16 C 3.464199 3.375847 3.597344 3.877406 3.900513 17 H 4.839781 5.466993 6.148204 6.149692 5.465329 18 H 3.259030 4.177500 5.074503 5.075423 4.175933 19 O 3.494036 3.731044 4.431022 4.821910 4.532395 20 H 3.689752 3.311499 2.175885 1.111109 2.128370 21 H 3.212421 2.128629 1.111070 2.175803 3.314699 22 H 4.265469 4.341547 3.958759 3.349019 3.256511 23 H 3.735934 3.257858 3.347765 3.962329 4.341801 6 7 8 9 10 6 C 0.000000 7 H 2.182937 0.000000 8 H 3.444035 2.491747 0.000000 9 H 3.701470 4.137268 2.505227 0.000000 10 H 3.224200 4.766479 4.207883 2.274997 0.000000 11 H 2.126827 4.301961 5.019429 4.204270 2.503558 12 H 1.087842 2.450090 4.301956 4.762142 4.139149 13 C 3.463008 4.310963 4.573811 3.625906 3.184660 14 O 3.492487 4.265944 5.231507 4.788369 4.205278 15 C 3.769065 3.735361 4.883708 5.081484 5.088423 16 C 3.736250 3.909893 3.764215 3.177294 3.634710 17 H 4.838140 4.710213 5.847909 6.031540 6.038617 18 H 3.257408 3.016933 4.668077 5.270054 5.276059 19 O 3.950864 3.532498 3.957117 4.199300 4.796643 20 H 3.210164 4.750538 4.202713 2.879883 1.767534 21 H 3.693474 4.127954 2.507920 1.767530 2.876451 22 H 3.734859 4.998633 5.120561 3.703106 2.677106 23 H 4.264935 4.228585 3.416432 2.671281 3.712428 11 12 13 14 15 11 H 0.000000 12 H 2.491744 0.000000 13 C 3.761645 3.907294 0.000000 14 O 3.953433 3.529104 1.403815 0.000000 15 C 4.880514 3.731459 2.289065 1.458162 0.000000 16 C 4.572172 4.308362 1.345294 2.260543 2.289062 17 H 5.844387 4.706191 3.011455 2.082376 1.096946 18 H 4.665033 3.012904 2.976766 2.083465 1.097974 19 O 5.229369 4.262609 2.260546 2.333590 1.458158 20 H 2.509638 4.126006 4.662855 5.459744 6.181578 21 H 4.206328 4.754981 4.976155 5.923057 6.180770 22 H 3.413833 4.226561 1.067340 2.065114 3.259634 23 H 5.119900 4.996627 2.244963 3.321265 3.259621 16 17 18 19 20 16 C 0.000000 17 H 3.011444 0.000000 18 H 2.976773 1.868000 0.000000 19 O 1.403815 2.082379 2.083458 0.000000 20 H 4.979457 7.226074 6.082771 5.924843 0.000000 21 H 4.659684 7.224944 6.083424 5.458243 2.268009 22 H 2.244955 3.920098 3.875280 3.321268 4.297191 23 H 1.067338 3.920043 3.875312 2.065095 5.004637 21 22 23 21 H 0.000000 22 H 5.000371 0.000000 23 H 4.293290 2.899461 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7863849 0.7723513 0.7413232 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 361.1907094246 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_TS_IRC.chk" B after Tr= 0.000466 0.000000 0.000162 Rot= 1.000000 0.000002 0.000000 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.561059328397E-01 A.U. after 11 cycles NFock= 10 Conv=0.40D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.94D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.90D-04 Max=5.25D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.10D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.04D-05 Max=9.93D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.43D-06 Max=1.62D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.92D-07 Max=3.64D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.27D-08 Max=5.93D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.23D-08 Max=1.31D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.17D-09 Max=2.38D-08 NDo= 72 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 0.000154213 0.000000787 0.000033261 2 6 0.000189332 -0.000000712 0.000060430 3 6 0.000208145 -0.000000563 0.000070948 4 6 0.000219936 -0.000000553 0.000079474 5 6 0.000183711 0.000000589 0.000056408 6 6 0.000147712 -0.000000983 0.000028985 7 1 0.000011432 -0.000000056 0.000001242 8 1 0.000016995 -0.000000250 0.000005792 9 1 0.000018523 -0.000000760 0.000005188 10 1 0.000022465 -0.000000507 0.000005793 11 1 0.000015773 0.000000103 0.000004903 12 1 0.000010240 0.000000250 -0.000000026 13 6 -0.000275860 0.000000363 -0.000108761 14 8 -0.000247030 0.000006733 -0.000064173 15 6 -0.000118075 -0.000000165 0.000002562 16 6 -0.000277125 0.000000842 -0.000109219 17 1 -0.000000199 -0.000000087 0.000010086 18 1 -0.000004931 0.000000062 -0.000013122 19 8 -0.000249922 -0.000006520 -0.000064771 20 1 0.000017698 0.000000712 0.000009615 21 1 0.000016978 0.000000715 0.000006157 22 1 -0.000029871 0.000001634 -0.000010386 23 1 -0.000030140 -0.000001633 -0.000010385 ------------------------------------------------------------------- Cartesian Forces: Max 0.000277125 RMS 0.000089630 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 = 0.000000037 at pt 107 Maximum DWI gradient std dev = 0.012865363 at pt 142 Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27389 NET REACTION COORDINATE UP TO THIS POINT = 10.27278 # 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 0.969520 0.731327 1.474097 2 6 0 1.605597 1.421085 0.515799 3 6 0 2.361293 0.771066 -0.604761 4 6 0 2.363987 -0.772035 -0.602282 5 6 0 1.603680 -1.421124 0.515689 6 6 0 0.967669 -0.730584 1.473469 7 1 0 0.428459 1.225713 2.277983 8 1 0 1.609893 2.509702 0.499045 9 1 0 1.947526 1.134708 -1.568226 10 1 0 1.958052 -1.140077 -1.567356 11 1 0 1.605316 -2.509733 0.498044 12 1 0 0.423866 -1.224298 2.275918 13 6 0 -1.204452 -0.672318 -1.248627 14 8 0 -2.058955 -1.166811 -0.250657 15 6 0 -2.597915 -0.000250 0.438500 16 6 0 -1.204882 0.672980 -1.248513 17 1 0 -3.688091 -0.000563 0.316925 18 1 0 -2.217169 -0.000243 1.468349 19 8 0 -2.059638 1.166766 -0.250409 20 1 0 3.414258 -1.132739 -0.565382 21 1 0 3.410504 1.135413 -0.576148 22 1 0 -0.723618 -1.449149 -1.800510 23 1 0 -0.724684 1.450229 -1.800354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341155 0.000000 3 C 2.502052 1.499752 0.000000 4 C 2.918216 2.575856 1.543105 0.000000 5 C 2.440031 2.842210 2.575865 1.499747 0.000000 6 C 1.461912 2.440034 2.918249 2.502032 1.341156 7 H 1.087840 2.128172 3.500395 4.004147 3.390070 8 H 2.126834 1.088754 2.192223 3.542792 3.930866 9 H 3.221016 2.131217 1.109822 2.177649 3.315601 10 H 3.705373 3.320137 2.177535 1.109777 2.131582 11 H 3.444036 3.930858 3.542784 2.192235 1.088753 12 H 2.182916 3.390067 4.004174 3.500378 2.128170 13 C 3.756274 3.923253 3.900315 3.627873 3.399871 14 O 3.968547 4.551220 4.839354 4.454425 3.750581 15 C 3.786061 4.437982 5.126116 5.128289 4.436017 16 C 3.484829 3.401654 3.625140 3.904165 3.922461 17 H 4.854693 5.484867 6.167654 6.169907 5.482731 18 H 3.269589 4.188205 5.084782 5.086272 4.186329 19 O 3.512737 3.753092 4.452726 4.842646 4.550162 20 H 3.689304 3.310925 2.175950 1.111098 2.128397 21 H 3.213284 2.128766 1.111041 2.175831 3.315509 22 H 4.283018 4.362198 3.984450 3.380464 3.283577 23 H 3.756218 3.285669 3.378454 3.989200 4.362339 6 7 8 9 10 6 C 0.000000 7 H 2.182908 0.000000 8 H 3.444039 2.491793 0.000000 9 H 3.700182 4.136323 2.505637 0.000000 10 H 3.224152 4.766891 4.208576 2.274810 0.000000 11 H 2.126834 4.301946 5.019437 4.203395 2.503249 12 H 1.087841 2.450016 4.301940 4.760661 4.139030 13 C 3.483003 4.325031 4.593489 3.647252 3.212758 14 O 3.510464 4.278483 5.247784 4.804671 4.227381 15 C 3.783905 3.747749 4.899916 5.096677 5.106809 16 C 3.754884 3.925492 3.788201 3.202043 3.659643 17 H 4.852486 4.721809 5.865426 6.050025 6.060357 18 H 3.267509 3.026189 4.678223 5.277649 5.286510 19 O 3.966897 3.547797 3.978770 4.218415 4.816399 20 H 3.210053 4.749949 4.201918 2.880680 1.767638 21 H 3.694634 4.128778 2.507371 1.767632 2.875755 22 H 3.754427 5.011614 5.138650 3.723611 2.709472 23 H 4.282279 4.244169 3.443830 2.700766 3.736448 11 12 13 14 15 11 H 0.000000 12 H 2.491787 0.000000 13 C 3.784408 3.921545 0.000000 14 O 3.973773 3.542779 1.403796 0.000000 15 C 4.895733 3.742400 2.289063 1.458177 0.000000 16 C 4.591006 4.321353 1.345298 2.260528 2.289060 17 H 5.860793 4.716288 3.011755 2.082395 1.096934 18 H 4.674443 3.020851 2.976447 2.083481 1.097979 19 O 5.244875 4.274027 2.260533 2.333577 1.458171 20 H 2.509833 4.125992 4.691619 5.482360 6.199721 21 H 4.207099 4.756314 5.001793 5.943161 6.198414 22 H 3.439785 4.240818 1.067353 2.065159 3.259672 23 H 5.137395 5.008817 2.244947 3.321256 3.259655 16 17 18 19 20 16 C 0.000000 17 H 3.011741 0.000000 18 H 2.976456 1.867991 0.000000 19 O 1.403796 2.082398 2.083472 0.000000 20 H 5.006370 7.245940 6.093568 5.945626 0.000000 21 H 4.686971 7.244175 6.094291 5.479921 2.268181 22 H 2.244938 3.920463 3.874979 3.321261 4.329859 23 H 1.067349 3.920389 3.875022 2.065135 5.032665 21 22 23 21 H 0.000000 22 H 5.026926 0.000000 23 H 4.324068 2.899379 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7851472 0.7650674 0.7348223 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 360.6756889916 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_TS_IRC.chk" B after Tr= 0.000472 -0.000001 0.000151 Rot= 1.000000 0.000003 0.000009 -0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.561602774309E-01 A.U. after 11 cycles NFock= 10 Conv=0.66D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.94D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.89D-04 Max=5.25D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.08D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.03D-05 Max=9.72D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.42D-06 Max=1.61D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.88D-07 Max=3.59D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 38 RMS=6.17D-08 Max=5.89D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.21D-08 Max=1.29D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.15D-09 Max=2.35D-08 NDo= 72 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 0.000129393 0.000000855 0.000022856 2 6 0.000159667 -0.000001024 0.000047516 3 6 0.000174161 -0.000000852 0.000054706 4 6 0.000191655 -0.000001045 0.000067350 5 6 0.000151660 0.000000964 0.000041197 6 6 0.000119840 -0.000001228 0.000016453 7 1 0.000009710 -0.000000028 0.000000616 8 1 0.000014477 -0.000000334 0.000004714 9 1 0.000015167 -0.000001120 0.000004091 10 1 0.000021186 -0.000000602 0.000005469 11 1 0.000012714 0.000000132 0.000003348 12 1 0.000008051 0.000000394 -0.000001416 13 6 -0.000219465 0.000000542 -0.000077467 14 8 -0.000210141 0.000004700 -0.000050276 15 6 -0.000115041 -0.000000178 -0.000005583 16 6 -0.000221162 0.000000994 -0.000078161 17 1 -0.000003108 -0.000000114 0.000005867 18 1 -0.000006659 0.000000088 -0.000009253 19 8 -0.000214012 -0.000004380 -0.000051217 20 1 0.000014572 0.000001315 0.000009387 21 1 0.000014010 0.000000944 0.000004260 22 1 -0.000023171 0.000001099 -0.000007226 23 1 -0.000023503 -0.000001122 -0.000007227 ------------------------------------------------------------------- Cartesian Forces: Max 0.000221162 RMS 0.000074185 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 = 0.000000032 at pt 127 Maximum DWI gradient std dev = 0.011176904 at pt 141 Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27385 NET REACTION COORDINATE UP TO THIS POINT = 10.54663 # 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 0.978196 0.731313 1.475507 2 6 0 1.616567 1.421064 0.518742 3 6 0 2.373016 0.771029 -0.601278 4 6 0 2.377387 -0.772064 -0.597631 5 6 0 1.613835 -1.421144 0.518108 6 6 0 0.975436 -0.730594 1.474280 7 1 0 0.436197 1.225670 2.278778 8 1 0 1.621949 2.509688 0.502665 9 1 0 1.958353 1.133449 -1.564868 10 1 0 1.975091 -1.141156 -1.563848 11 1 0 1.615263 -2.509751 0.500283 12 1 0 0.429231 -1.224259 2.275128 13 6 0 -1.218521 -0.672255 -1.253617 14 8 0 -2.069840 -1.166794 -0.252976 15 6 0 -2.606499 -0.000270 0.438060 16 6 0 -1.219107 0.673045 -1.253562 17 1 0 -3.697093 -0.000704 0.320370 18 1 0 -2.222116 -0.000184 1.466556 19 8 0 -2.070767 1.166771 -0.252807 20 1 0 3.427882 -1.131699 -0.556789 21 1 0 3.421794 1.136571 -0.573325 22 1 0 -0.739356 -1.449016 -1.807077 23 1 0 -0.740827 1.450293 -1.807090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341147 0.000000 3 C 2.502027 1.499735 0.000000 4 C 2.918181 2.575838 1.543103 0.000000 5 C 2.440024 2.842209 2.575850 1.499730 0.000000 6 C 1.461910 2.440028 2.918227 2.502000 1.341148 7 H 1.087839 2.128187 3.500384 4.004109 3.390046 8 H 2.126842 1.088756 2.192197 3.542772 3.930870 9 H 3.219674 2.130955 1.109864 2.177639 3.314125 10 H 3.706429 3.321248 2.177461 1.109796 2.131535 11 H 3.444040 3.930859 3.542760 2.192215 1.088755 12 H 2.182892 3.390043 4.004146 3.500363 2.128185 13 C 3.774081 3.944739 3.925271 3.656616 3.423753 14 O 3.985096 4.569700 4.859572 4.477994 3.772099 15 C 3.802834 4.456566 5.144968 5.148538 4.453820 16 C 3.504191 3.426608 3.652180 3.931076 3.943349 17 H 4.871192 5.504158 6.187990 6.191691 5.501155 18 H 3.282859 4.201641 5.097641 5.100206 4.199191 19 O 3.531695 3.775763 4.474958 4.864572 4.568140 20 H 3.688089 3.309717 2.176027 1.111101 2.128367 21 H 3.214517 2.128941 1.111008 2.175837 3.316903 22 H 4.298741 4.381456 4.008666 3.411028 3.308288 23 H 3.774574 3.311744 3.407550 4.015584 4.381338 6 7 8 9 10 6 C 0.000000 7 H 2.182880 0.000000 8 H 3.444045 2.491844 0.000000 9 H 3.698271 4.135103 2.506371 0.000000 10 H 3.224608 4.768210 4.209970 2.274667 0.000000 11 H 2.126840 4.301931 5.019444 4.201841 2.502632 12 H 1.087842 2.449942 4.301925 4.758421 4.139363 13 C 3.501182 4.337975 4.612761 3.667421 3.242726 14 O 3.528086 4.291140 5.264677 4.820635 4.252118 15 C 3.799655 3.761538 4.917706 5.112232 5.128374 16 C 3.771915 3.939905 3.811718 3.225700 3.686530 17 H 4.867933 4.735339 5.884514 6.068319 6.084782 18 H 3.279923 3.037936 4.690989 5.286869 5.301105 19 O 3.982735 3.563322 4.001290 4.237502 4.838835 20 H 3.209458 4.748452 4.200421 2.882123 1.767727 21 H 3.696440 4.129917 2.506521 1.767718 2.874392 22 H 3.771465 5.022955 5.155774 3.742382 2.742656 23 H 4.297583 4.257952 3.469869 2.728486 3.761779 11 12 13 14 15 11 H 0.000000 12 H 2.491834 0.000000 13 C 3.805639 3.933425 0.000000 14 O 3.993861 3.555274 1.403778 0.000000 15 C 4.911685 3.753482 2.289065 1.458188 0.000000 16 C 4.608668 4.332255 1.345300 2.260514 2.289059 17 H 5.877824 4.727020 3.011932 2.082413 1.096926 18 H 4.685839 3.030147 2.976276 2.083496 1.097977 19 O 5.260302 4.284562 2.260522 2.333565 1.458180 20 H 2.510382 4.125558 4.720776 5.506222 6.219615 21 H 4.208546 4.758428 5.026647 5.963738 6.217365 22 H 3.463135 4.252118 1.067368 2.065203 3.259713 23 H 5.153356 5.018642 2.244936 3.321248 3.259687 16 17 18 19 20 16 C 0.000000 17 H 3.011912 0.000000 18 H 2.976290 1.867966 0.000000 19 O 1.403780 2.082418 2.083483 0.000000 20 H 5.033597 7.267312 6.107105 5.967454 0.000000 21 H 4.713337 7.264340 6.107950 5.501988 2.268339 22 H 2.244924 3.920694 3.874837 3.321257 4.362314 23 H 1.067361 3.920585 3.874901 2.065168 5.060441 21 22 23 21 H 0.000000 22 H 5.051988 0.000000 23 H 4.352931 2.899309 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7845454 0.7578150 0.7282321 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 360.1656502190 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_TS_IRC.chk" B after Tr= 0.000479 -0.000001 0.000139 Rot= 1.000000 0.000005 0.000021 -0.000003 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.562051221542E-01 A.U. after 10 cycles NFock= 9 Conv=0.69D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.05D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.95D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.88D-04 Max=5.24D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.05D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.03D-05 Max=9.53D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.40D-06 Max=1.60D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.83D-07 Max=3.54D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 37 RMS=6.08D-08 Max=5.84D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.18D-08 Max=1.27D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.14D-09 Max=2.33D-08 NDo= 72 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 0.000109031 0.000000826 0.000014029 2 6 0.000135667 -0.000001475 0.000037387 3 6 0.000143040 -0.000001710 0.000038592 4 6 0.000171305 -0.000002116 0.000059072 5 6 0.000123408 0.000001625 0.000026360 6 6 0.000093716 -0.000001582 0.000003571 7 1 0.000008450 0.000000022 0.000000258 8 1 0.000012635 -0.000000555 0.000004033 9 1 0.000011529 -0.000001963 0.000003428 10 1 0.000021672 -0.000000451 0.000006853 11 1 0.000009880 0.000000262 0.000001716 12 1 0.000006020 0.000000767 -0.000003376 13 6 -0.000170163 0.000000895 -0.000050608 14 8 -0.000178963 0.000002751 -0.000037808 15 6 -0.000112799 -0.000000225 -0.000011653 16 6 -0.000172632 0.000001252 -0.000051700 17 1 -0.000005957 -0.000000161 0.000002398 18 1 -0.000007943 0.000000127 -0.000005601 19 8 -0.000184581 -0.000002237 -0.000039435 20 1 0.000010545 0.000002709 0.000010085 21 1 0.000010889 0.000001278 0.000001798 22 1 -0.000017169 0.000000527 -0.000004690 23 1 -0.000017581 -0.000000564 -0.000004709 ------------------------------------------------------------------- Cartesian Forces: Max 0.000184581 RMS 0.000061331 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 = 0.000000027 at pt 159 Maximum DWI gradient std dev = 0.009542019 at pt 191 Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27375 NET REACTION COORDINATE UP TO THIS POINT = 10.82039 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001486 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 0.850334 0.709171 1.454475 2 6 0 1.153508 1.370895 0.285789 3 6 0 2.118825 0.778524 -0.718502 4 6 0 2.119181 -0.779221 -0.717529 5 6 0 1.152939 -1.370803 0.286334 6 6 0 0.849905 -0.708517 1.454740 7 1 0 0.396925 1.243659 2.285686 8 1 0 1.011573 2.449055 0.232409 9 1 0 1.909658 1.170406 -1.723021 10 1 0 1.911548 -1.172427 -1.721835 11 1 0 1.010518 -2.448914 0.233318 12 1 0 0.396029 -1.242416 2.286075 13 6 0 -0.736260 -0.687964 -0.914973 14 8 0 -1.764469 -1.144317 -0.095035 15 6 0 -2.554565 -0.000049 0.198468 16 6 0 -0.736328 0.688173 -0.914849 17 1 0 -3.463221 0.000088 -0.429715 18 1 0 -2.819659 -0.000276 1.259149 19 8 0 -1.764466 1.144173 -0.094636 20 1 0 3.127327 -1.138796 -0.467906 21 1 0 3.127145 1.138893 -0.470753 22 1 0 -0.409224 -1.352710 -1.701209 23 1 0 -0.409369 1.353218 -1.700860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376815 0.000000 3 C 2.517083 1.513717 0.000000 4 C 2.922821 2.561673 1.557745 0.000000 5 C 2.404665 2.741697 2.561686 1.513715 0.000000 6 C 1.417688 2.404698 2.923086 2.516905 1.376817 7 H 1.087277 2.142007 3.493771 4.009677 3.377037 8 H 2.132285 1.088773 2.218313 3.542731 3.822853 9 H 3.381033 2.155755 1.098354 2.203624 3.326842 10 H 3.841293 3.327712 2.203600 1.098342 2.155826 11 H 3.389746 3.822844 3.542691 2.218359 1.088769 12 H 2.169480 3.377027 4.009951 3.493628 2.142046 13 C 3.175460 3.041702 3.215695 2.863713 2.340615 14 O 3.559999 3.871164 4.377899 3.950131 2.950934 15 C 3.697821 3.954354 4.825720 4.825977 3.953766 16 C 2.851602 2.340753 2.863322 3.216537 3.041636 17 H 4.760223 4.868803 5.643455 5.643878 4.868367 18 H 3.743035 4.314348 5.376453 5.376444 4.313496 19 O 3.070203 2.951389 3.950045 4.378373 3.870593 20 H 3.506455 3.280635 2.180823 1.099074 2.126244 21 H 3.012479 2.126364 1.099070 2.180837 3.281652 22 H 3.974441 3.715954 3.449478 2.772967 2.528044 23 H 3.458003 2.527781 2.772556 3.450768 3.716185 6 7 8 9 10 6 C 0.000000 7 H 2.169482 0.000000 8 H 3.389763 2.459008 0.000000 9 H 3.840781 4.285261 2.503040 0.000000 10 H 3.381262 4.918515 4.212382 2.342834 0.000000 11 H 2.132288 4.268935 4.897969 4.211317 2.502778 12 H 1.087276 2.486076 4.268887 4.917889 4.285445 13 C 2.851645 3.906340 3.769919 3.332771 2.810092 14 O 3.070290 4.005233 4.552576 4.637617 4.019997 15 C 3.697372 3.822902 4.326269 4.999137 5.000820 16 C 3.175190 3.440386 2.733508 2.808368 3.335312 17 H 4.759868 4.880635 5.143892 5.648903 5.650885 18 H 3.742401 3.598273 4.661733 5.712291 5.713539 19 O 3.559208 3.216744 3.084812 4.018894 4.639773 20 H 3.011372 4.551204 4.223687 2.896626 1.746879 21 H 3.508029 3.881113 2.585848 1.746838 2.895701 22 H 3.458382 4.825593 4.495660 3.426923 2.327855 23 H 3.974209 4.068743 2.637701 2.326327 3.430157 11 12 13 14 15 11 H 0.000000 12 H 2.459074 0.000000 13 C 2.733267 3.440378 0.000000 14 O 3.083884 3.216686 1.392038 0.000000 15 C 4.325270 3.821987 2.240359 1.421176 0.000000 16 C 3.769757 3.905806 1.376137 2.255479 2.240337 17 H 5.143107 4.879871 2.853981 2.075434 1.104659 18 H 4.660301 3.596963 3.088733 2.063024 1.093306 19 O 4.551742 4.003914 2.255413 2.288490 1.421060 20 H 2.586311 3.880095 3.915408 4.905990 5.833069 21 H 4.224711 4.552991 4.296584 5.411294 5.833256 22 H 2.638129 4.069279 1.080282 2.111851 3.168746 23 H 4.495923 4.825105 2.211538 3.263839 3.168697 16 17 18 19 20 16 C 0.000000 17 H 2.853902 0.000000 18 H 3.088769 1.807327 0.000000 19 O 1.392032 2.075326 2.062990 0.000000 20 H 4.297139 6.688335 6.296474 5.411184 0.000000 21 H 3.914945 6.688160 6.297201 4.906052 2.277690 22 H 2.211461 3.574025 4.050061 3.263768 3.751531 23 H 1.080278 3.573902 4.050073 2.111858 4.498725 21 22 23 21 H 0.000000 22 H 4.497556 0.000000 23 H 3.750471 2.705928 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9464961 0.9939038 0.9233652 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.3587023914 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_TS_IRC.chk" B after Tr= -0.019396 0.000012 -0.016289 Rot= 0.999997 -0.000024 0.002475 0.000010 Ang= -0.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.442287407174E-02 A.U. after 16 cycles NFock= 15 Conv=0.86D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.25D-02 Max=1.10D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.23D-03 Max=4.17D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.29D-04 Max=8.01D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.36D-04 Max=2.30D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.12D-05 Max=5.00D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.72D-06 Max=8.27D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.51D-06 Max=1.73D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=3.24D-07 Max=3.27D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 31 RMS=6.66D-08 Max=5.32D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=9.26D-09 Max=7.52D-08 NDo= 72 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 -0.003258156 0.023259864 -0.018554226 2 6 0.020568179 -0.000887350 0.024163567 3 6 -0.012310310 -0.008089811 0.003011974 4 6 -0.012328038 0.008096379 0.002978794 5 6 0.020576478 0.000881009 0.024177579 6 6 -0.003273181 -0.023256558 -0.018540352 7 1 0.000725581 -0.000509562 0.001115627 8 1 -0.002390114 -0.001252133 -0.004060056 9 1 -0.000606897 -0.000538835 -0.003767787 10 1 -0.000607048 0.000532028 -0.003767161 11 1 -0.002393465 0.001252778 -0.004068076 12 1 0.000723646 0.000509248 0.001111808 13 6 -0.000853947 0.013172895 -0.026112393 14 8 0.003832391 -0.028264812 -0.000871800 15 6 -0.032055885 -0.000049200 0.019144623 16 6 -0.000859790 -0.013177267 -0.026101565 17 1 0.000840199 -0.000005378 -0.003290724 18 1 0.003796896 0.000001219 0.005178201 19 8 0.003856075 0.028332002 -0.000863909 20 1 0.004653656 -0.001478392 0.002079763 21 1 0.004650482 0.001480895 0.002077850 22 1 0.003360274 -0.004837037 0.012480273 23 1 0.003352976 0.004828018 0.012477991 ------------------------------------------------------------------- Cartesian Forces: Max 0.032055885 RMS 0.011776789 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 = 0.002380287 at pt 33 Maximum DWI gradient std dev = 1.598108413 at pt 1 Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26743 NET REACTION COORDINATE UP TO THIS POINT = 0.26743 # 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 0.849999 0.715401 1.450372 2 6 0 1.167670 1.373853 0.296841 3 6 0 2.117072 0.776812 -0.717352 4 6 0 2.117428 -0.777508 -0.716387 5 6 0 1.167103 -1.373765 0.297395 6 6 0 0.849566 -0.714745 1.450641 7 1 0 0.394135 1.240534 2.286563 8 1 0 1.011206 2.448574 0.223983 9 1 0 1.905055 1.166950 -1.725963 10 1 0 1.906941 -1.168980 -1.724788 11 1 0 1.010133 -2.448430 0.224870 12 1 0 0.393224 -1.239288 2.286939 13 6 0 -0.745578 -0.682917 -0.928076 14 8 0 -1.765001 -1.149132 -0.095244 15 6 0 -2.562576 -0.000061 0.204686 16 6 0 -0.745646 0.683127 -0.927945 17 1 0 -3.462735 0.000071 -0.434066 18 1 0 -2.808323 -0.000274 1.271379 19 8 0 -1.764995 1.148999 -0.094842 20 1 0 3.133410 -1.138869 -0.469321 21 1 0 3.133214 1.138965 -0.472153 22 1 0 -0.390124 -1.375970 -1.667443 23 1 0 -0.390287 1.376457 -1.667094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365689 0.000000 3 C 2.511628 1.512088 0.000000 4 C 2.920616 2.560669 1.554321 0.000000 5 C 2.407182 2.747618 2.560691 1.512083 0.000000 6 C 1.430146 2.407216 2.920875 2.511459 1.365691 7 H 1.087563 2.138954 3.493860 4.007486 3.374733 8 H 2.129297 1.088492 2.214461 3.537744 3.826221 9 H 3.377299 2.162934 1.102023 2.201196 3.330733 10 H 3.840529 3.331592 2.201179 1.102011 2.162989 11 H 3.396664 3.826205 3.537695 2.214508 1.088488 12 H 2.174694 3.374724 4.007752 3.493721 2.138985 13 C 3.187190 3.064514 3.220246 2.872380 2.374321 14 O 3.564216 3.888411 4.377987 3.949326 2.966793 15 C 3.702606 3.976288 4.832473 4.832726 3.975696 16 C 2.864179 2.374444 2.871982 3.221088 3.064453 17 H 4.760513 4.884890 5.640729 5.641148 4.884451 18 H 3.731964 4.318157 5.368281 5.368271 4.317307 19 O 3.068206 2.967238 3.949239 4.378466 3.887851 20 H 3.512479 3.280992 2.182727 1.106274 2.123533 21 H 3.014727 2.123649 1.106264 2.182737 3.282013 22 H 3.953797 3.721111 3.438485 2.747814 2.507100 23 H 3.419635 2.506846 2.747441 3.439774 3.721344 6 7 8 9 10 6 C 0.000000 7 H 2.174695 0.000000 8 H 3.396676 2.468679 0.000000 9 H 3.840007 4.288200 2.498763 0.000000 10 H 3.377532 4.917853 4.205561 2.335931 0.000000 11 H 2.129310 4.270654 4.897004 4.204475 2.498484 12 H 1.087560 2.479821 4.270599 4.917214 4.288384 13 C 2.864227 3.915676 3.770911 3.329337 2.811915 14 O 3.068291 4.005667 4.555515 4.636031 4.017333 15 C 3.702146 3.823012 4.332217 5.004902 5.006578 16 C 3.186914 3.455845 2.744134 2.810183 3.331887 17 H 4.760149 4.880166 5.142407 5.643028 5.645003 18 H 3.731321 3.581332 4.656469 5.706348 5.707592 19 O 3.563424 3.215791 3.081856 4.016235 4.638196 20 H 3.013649 4.556324 4.225420 2.899105 1.755372 21 H 3.514033 3.888880 2.588937 1.755334 2.898181 22 H 3.420015 4.805759 4.490920 3.426034 2.307084 23 H 3.953560 4.033014 2.586463 2.305635 3.429261 11 12 13 14 15 11 H 0.000000 12 H 2.468751 0.000000 13 C 2.743874 3.455827 0.000000 14 O 3.080911 3.215720 1.396492 0.000000 15 C 4.331185 3.822069 2.247426 1.430541 0.000000 16 C 3.770728 3.915122 1.366044 2.256025 2.247406 17 H 5.141585 4.879374 2.844900 2.077924 1.103762 18 H 4.655025 3.580003 3.091686 2.067862 1.094635 19 O 4.554673 4.004335 2.255971 2.298131 1.430451 20 H 2.589432 3.887888 3.932544 4.912685 5.847686 21 H 4.226431 4.558094 4.309541 5.419405 5.847864 22 H 2.586839 4.033541 1.073934 2.100846 3.180809 23 H 4.491154 4.805246 2.216619 3.277064 3.180755 16 17 18 19 20 16 C 0.000000 17 H 2.844829 0.000000 18 H 3.091715 1.826691 0.000000 19 O 1.396485 2.077843 2.067830 0.000000 20 H 4.310114 6.693845 6.295287 5.419313 0.000000 21 H 3.932059 6.693659 6.296002 4.912730 2.277836 22 H 2.216559 3.585477 4.046839 3.277014 3.729210 23 H 1.073931 3.585350 4.046840 2.100842 4.491989 21 22 23 21 H 0.000000 22 H 4.490827 0.000000 23 H 3.728182 2.752427 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9400509 0.9906187 0.9198864 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.0331857351 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_TS_IRC.chk" B after Tr= 0.000534 0.000000 0.000593 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=911009. 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) = -0.124214623735E-01 A.U. after 14 cycles NFock= 13 Conv=0.64D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=1.08D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.18D-03 Max=4.12D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.01D-04 Max=7.08D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.24D-04 Max=2.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.71D-05 Max=4.32D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.60D-06 Max=7.33D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.24D-06 Max=1.34D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=2.38D-07 Max=2.78D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 26 RMS=4.26D-08 Max=3.46D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=5.98D-09 Max=5.24D-08 NDo= 72 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 -0.003452045 0.015277083 -0.012233382 2 6 0.021783207 0.002841444 0.018856836 3 6 -0.008221807 -0.005810248 0.002334771 4 6 -0.008232936 0.005814422 0.002309435 5 6 0.021789844 -0.002849105 0.018872940 6 6 -0.003463455 -0.015273039 -0.012224830 7 1 0.000382457 -0.000515529 0.000597578 8 1 -0.001530913 -0.000713409 -0.003000354 9 1 -0.000486747 -0.000730674 -0.001623837 10 1 -0.000489127 0.000727673 -0.001624458 11 1 -0.001534127 0.000714348 -0.003006348 12 1 0.000380074 0.000515281 0.000594868 13 6 -0.005865525 0.009144722 -0.022968684 14 8 0.001705266 -0.020613815 -0.001120786 15 6 -0.023368305 -0.000035936 0.016486419 16 6 -0.005870512 -0.009147889 -0.022957338 17 1 0.000515623 -0.000004378 -0.001771749 18 1 0.002960904 0.000000833 0.003241942 19 8 0.001719225 0.020663995 -0.001114671 20 1 0.001880294 -0.000412615 0.000868967 21 1 0.001878464 0.000413254 0.000872155 22 1 0.003762845 -0.004601048 0.009306515 23 1 0.003757296 0.004594632 0.009304013 ------------------------------------------------------------------- Cartesian Forces: Max 0.023368305 RMS 0.009291616 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 = 0.000520084 at pt 60 Maximum DWI gradient std dev = 0.324426321 at pt 52 Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27159 NET REACTION COORDINATE UP TO THIS POINT = 0.53902 # 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 0.847926 0.721167 1.445562 2 6 0 1.179539 1.376583 0.305264 3 6 0 2.113759 0.774377 -0.716358 4 6 0 2.114110 -0.775071 -0.715405 5 6 0 1.178975 -1.376499 0.305828 6 6 0 0.847487 -0.720508 1.445834 7 1 0 0.394903 1.237517 2.288490 8 1 0 1.003866 2.446445 0.208450 9 1 0 1.902517 1.161835 -1.728728 10 1 0 1.904377 -1.163869 -1.727561 11 1 0 1.002772 -2.446296 0.209307 12 1 0 0.393974 -1.236272 2.288853 13 6 0 -0.750202 -0.678780 -0.938825 14 8 0 -1.764788 -1.155462 -0.095872 15 6 0 -2.571832 -0.000075 0.212626 16 6 0 -0.750273 0.678989 -0.938688 17 1 0 -3.461089 0.000046 -0.438806 18 1 0 -2.792898 -0.000271 1.285079 19 8 0 -1.764779 1.155346 -0.095468 20 1 0 3.135248 -1.137513 -0.467996 21 1 0 3.135045 1.137606 -0.470787 22 1 0 -0.361699 -1.406598 -1.621085 23 1 0 -0.361893 1.407051 -1.620753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356399 0.000000 3 C 2.505806 1.509679 0.000000 4 C 2.917486 2.558281 1.549448 0.000000 5 C 2.410143 2.753082 2.558310 1.509671 0.000000 6 C 1.441675 2.410177 2.917739 2.505646 1.356401 7 H 1.087371 2.137330 3.492575 4.003694 3.373248 8 H 2.128697 1.088503 2.209739 3.530484 3.828191 9 H 3.373791 2.169317 1.104372 2.196178 3.332577 10 H 3.839031 3.333416 2.196171 1.104360 2.169352 11 H 3.403692 3.828166 3.530422 2.209786 1.088498 12 H 2.179169 3.373240 4.003955 3.492440 2.137353 13 C 3.193614 3.081587 3.219228 2.874626 2.399520 14 O 3.567076 3.904001 4.376346 3.946437 2.979256 15 C 3.706086 3.997069 4.839169 4.839413 3.996472 16 C 2.870657 2.399631 2.874231 3.220067 3.081533 17 H 4.757990 4.897339 5.635206 5.635615 4.896892 18 H 3.715081 4.316946 5.355475 5.355463 4.316100 19 O 3.064232 2.979689 3.946353 4.376827 3.903456 20 H 3.514006 3.277714 2.181845 1.111440 2.117290 21 H 3.012761 2.117397 1.111426 2.181852 3.278729 22 H 3.923634 3.719184 3.420975 2.710851 2.467302 23 H 3.366956 2.467080 2.710546 3.422266 3.719428 6 7 8 9 10 6 C 0.000000 7 H 2.179166 0.000000 8 H 3.403699 2.481715 0.000000 9 H 3.838509 4.291464 2.492079 0.000000 10 H 3.374022 4.916689 4.194452 2.325705 0.000000 11 H 2.128722 4.273521 4.892741 4.193343 2.491780 12 H 1.087367 2.473789 4.273459 4.916052 4.291636 13 C 2.870706 3.924159 3.762982 3.323964 2.811443 14 O 3.064315 4.009463 4.553218 4.635215 4.015626 15 C 3.705614 3.826534 4.332563 5.013851 5.015496 16 C 3.193333 3.469591 2.741684 2.809733 3.326501 17 H 4.757615 4.882433 5.132215 5.637546 5.639488 18 H 3.714430 3.563850 4.643379 5.699162 5.700383 19 O 3.566284 3.217800 3.069968 4.014554 4.637369 20 H 3.011725 4.555049 4.224349 2.897598 1.761318 21 H 3.515529 3.889983 2.591592 1.761286 2.896690 22 H 3.367321 4.780018 4.478606 3.425655 2.281525 23 H 3.923400 3.985431 2.508311 2.280207 3.428851 11 12 13 14 15 11 H 0.000000 12 H 2.481795 0.000000 13 C 2.741393 3.469559 0.000000 14 O 3.069002 3.217716 1.402562 0.000000 15 C 4.331489 3.825560 2.259384 1.442710 0.000000 16 C 3.762773 3.923588 1.357769 2.259378 2.259366 17 H 5.131344 4.881610 2.838967 2.080923 1.102335 18 H 4.641922 3.562501 3.094953 2.073284 1.095000 19 O 4.552367 4.008121 2.259344 2.310808 1.442655 20 H 2.592124 3.889029 3.940665 4.914178 5.858991 21 H 4.225336 4.556794 4.314333 5.422830 5.859166 22 H 2.508603 3.985934 1.070576 2.087583 3.197732 23 H 4.478807 4.779488 2.228565 3.295429 3.197674 16 17 18 19 20 16 C 0.000000 17 H 2.838903 0.000000 18 H 3.094973 1.848854 0.000000 19 O 1.402555 2.080880 2.073256 0.000000 20 H 4.314916 6.693770 6.285659 5.422753 0.000000 21 H 3.940172 6.693583 6.286362 4.914210 2.275121 22 H 2.228525 3.603144 4.041569 3.295405 3.691972 23 H 1.070573 3.603009 4.041559 2.087568 4.475897 21 22 23 21 H 0.000000 22 H 4.474749 0.000000 23 H 3.691017 2.813649 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9344983 0.9890201 0.9173347 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 376.8077877484 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_TS_IRC.chk" B after Tr= 0.000679 -0.000001 0.000821 Rot= 1.000000 0.000000 -0.000020 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.190059392008E-01 A.U. after 14 cycles NFock= 13 Conv=0.52D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=1.05D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.12D-03 Max=4.04D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.75D-04 Max=6.51D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.15D-04 Max=1.92D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.37D-05 Max=3.73D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.89D-06 Max=6.19D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.03D-06 Max=1.11D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.96D-07 Max=2.21D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 19 RMS=3.24D-08 Max=3.27D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=5.05D-09 Max=4.68D-08 NDo= 72 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 -0.003262823 0.006960336 -0.005618901 2 6 0.020937749 0.006348315 0.012950858 3 6 -0.004167878 -0.003275747 0.001774532 4 6 -0.004173515 0.003277274 0.001756552 5 6 0.020941982 -0.006356289 0.012967242 6 6 -0.003270572 -0.006956334 -0.005615785 7 1 -0.000158160 -0.000371137 0.000105189 8 1 -0.000378796 -0.000186512 -0.001501529 9 1 -0.000546035 -0.000547050 -0.000177234 10 1 -0.000549317 0.000547285 -0.000178975 11 1 -0.000381452 0.000187616 -0.001504729 12 1 -0.000160784 0.000371314 0.000103525 13 6 -0.010072429 0.004120393 -0.018520361 14 8 -0.000863621 -0.010801084 -0.001741167 15 6 -0.011912848 -0.000019697 0.012091917 16 6 -0.010076252 -0.004121617 -0.018509681 17 1 0.000002668 -0.000002825 -0.000057541 18 1 0.001753929 0.000000209 0.001516686 19 8 -0.000861051 0.010829593 -0.001738413 20 1 0.000305422 0.000269895 -0.000176657 21 1 0.000304310 -0.000270777 -0.000171200 22 1 0.003296264 -0.002925012 0.006124261 23 1 0.003293211 0.002921849 0.006121411 ------------------------------------------------------------------- Cartesian Forces: Max 0.020941982 RMS 0.006719576 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 = 0.000058314 at pt 25 Maximum DWI gradient std dev = 0.091027379 at pt 34 Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27286 NET REACTION COORDINATE UP TO THIS POINT = 0.81187 # 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 0.845567 0.724685 1.442474 2 6 0 1.193503 1.381406 0.313302 3 6 0 2.111478 0.772550 -0.715239 4 6 0 2.111826 -0.773244 -0.714297 5 6 0 1.192942 -1.381328 0.313877 6 6 0 0.845123 -0.724024 1.442747 7 1 0 0.392241 1.235089 2.288481 8 1 0 1.003590 2.447020 0.199632 9 1 0 1.897607 1.158082 -1.728411 10 1 0 1.899437 -1.160107 -1.727262 11 1 0 1.002474 -2.446864 0.200469 12 1 0 0.391290 -1.233841 2.288831 13 6 0 -0.757578 -0.676413 -0.950184 14 8 0 -1.765677 -1.159699 -0.097060 15 6 0 -2.577758 -0.000086 0.220334 16 6 0 -0.757651 0.676621 -0.950041 17 1 0 -3.462650 0.000027 -0.435204 18 1 0 -2.780562 -0.000271 1.295694 19 8 0 -1.765669 1.159595 -0.096655 20 1 0 3.136347 -1.134358 -0.471471 21 1 0 3.136137 1.134439 -0.474213 22 1 0 -0.334049 -1.429763 -1.580288 23 1 0 -0.334267 1.430193 -1.579975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351803 0.000000 3 C 2.502108 1.507077 0.000000 4 C 2.915281 2.557693 1.545794 0.000000 5 C 2.414474 2.762734 2.557729 1.507069 0.000000 6 C 1.448708 2.414508 2.915526 2.501959 1.351804 7 H 1.087081 2.136530 3.491712 4.000881 3.374288 8 H 2.129804 1.088357 2.206412 3.526124 3.834729 9 H 3.368847 2.171228 1.104941 2.191880 3.334081 10 H 3.835402 3.334896 2.191875 1.104930 2.171249 11 H 3.409680 3.834694 3.526051 2.206459 1.088351 12 H 2.181401 3.374282 4.001136 3.491586 2.136549 13 C 3.202805 3.104470 3.222760 2.880712 2.428845 14 O 3.569266 3.922035 4.375850 3.945296 2.995232 15 C 3.706491 4.017409 4.843676 4.843914 4.016809 16 C 2.880408 2.428943 2.880319 3.223598 3.104425 17 H 4.755159 4.914085 5.634369 5.634769 4.913634 18 H 3.700799 4.320569 5.345387 5.345373 4.319724 19 O 3.062126 2.995658 3.945215 4.376335 3.921505 20 H 3.516660 3.274078 2.178550 1.113109 2.110590 21 H 3.014680 2.110687 1.113095 2.178556 3.275084 22 H 3.894898 3.717764 3.402807 2.676427 2.433497 23 H 3.320384 2.433303 2.676179 3.404101 3.718023 6 7 8 9 10 6 C 0.000000 7 H 2.181396 0.000000 8 H 3.409686 2.491147 0.000000 9 H 3.834878 4.290394 2.485554 0.000000 10 H 3.369080 4.912717 4.186505 2.318190 0.000000 11 H 2.129834 4.276559 4.893884 4.185388 2.485243 12 H 1.087077 2.468930 4.276493 4.912079 4.290565 13 C 2.880458 3.932540 3.765584 3.319791 2.810256 14 O 3.062204 4.010289 4.556894 4.631745 4.011311 15 C 3.706008 3.824105 4.337604 5.016757 5.018371 16 C 3.202519 3.481690 2.749187 2.808569 3.322312 17 H 4.754772 4.878936 5.132065 5.634344 5.636248 18 H 3.700140 3.546606 4.637929 5.689662 5.690858 19 O 3.568475 3.217319 3.068231 4.010264 4.633885 20 H 3.013688 4.556505 4.222002 2.893036 1.762845 21 H 3.518147 3.895070 2.593201 1.762818 2.892144 22 H 3.320731 4.753557 4.470664 3.420405 2.254501 23 H 3.894671 3.940917 2.447611 2.253295 3.423562 11 12 13 14 15 11 H 0.000000 12 H 2.491230 0.000000 13 C 2.748870 3.481644 0.000000 14 O 3.067243 3.217215 1.406290 0.000000 15 C 4.336494 3.823098 2.267286 1.450833 0.000000 16 C 3.765352 3.931949 1.353034 2.261806 2.267267 17 H 5.131149 4.878078 2.835522 2.083032 1.101255 18 H 4.636453 3.545230 3.097353 2.077024 1.094317 19 O 4.556034 4.008933 2.261787 2.319294 1.450804 20 H 2.593759 3.894163 3.949878 4.916367 5.866529 21 H 4.222966 4.558218 4.320503 5.425227 5.866697 22 H 2.447832 3.941393 1.069553 2.079053 3.212545 23 H 4.470842 4.753017 2.239111 3.309912 3.212485 16 17 18 19 20 16 C 0.000000 17 H 2.835464 0.000000 18 H 3.097366 1.860444 0.000000 19 O 1.406283 2.083017 2.077001 0.000000 20 H 4.321099 6.695887 6.278442 5.425170 0.000000 21 H 3.949379 6.695700 6.279129 4.916389 2.268799 22 H 2.239085 3.625419 4.037344 3.309906 3.655186 23 H 1.069552 3.625280 4.037333 2.079032 4.455431 21 22 23 21 H 0.000000 22 H 4.454292 0.000000 23 H 3.654296 2.859956 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9280464 0.9865825 0.9143513 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 376.5511829531 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_TS_IRC.chk" B after Tr= 0.000601 0.000000 0.000826 Rot= 1.000000 0.000000 -0.000036 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.234973396169E-01 A.U. after 13 cycles NFock= 12 Conv=0.91D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.08D-03 Max=4.00D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.59D-04 Max=6.38D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.09D-04 Max=1.80D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.15D-05 Max=3.30D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.51D-06 Max=5.25D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=8.93D-07 Max=9.38D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.77D-07 Max=1.79D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 18 RMS=3.02D-08 Max=2.69D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.89D-09 Max=4.35D-08 NDo= 72 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 -0.002499735 0.002950570 -0.002598596 2 6 0.018591841 0.007029976 0.010341634 3 6 -0.001526256 -0.001537462 0.001513682 4 6 -0.001529314 0.001537131 0.001499665 5 6 0.018594221 -0.007036525 0.010355724 6 6 -0.002505795 -0.002946978 -0.002597894 7 1 -0.000532716 -0.000219747 -0.000136973 8 1 0.000617562 0.000232647 -0.000287894 9 1 -0.000698750 -0.000263593 0.000171148 10 1 -0.000701479 0.000264991 0.000168879 11 1 0.000615587 -0.000232065 -0.000289000 12 1 -0.000535110 0.000220348 -0.000138247 13 6 -0.011519497 0.001419219 -0.014868076 14 8 -0.002803122 -0.004397711 -0.002395967 15 6 -0.004656720 -0.000009632 0.008766864 16 6 -0.011521818 -0.001418157 -0.014859663 17 1 -0.000360326 -0.000001604 0.000824374 18 1 0.001059188 -0.000000196 0.000898048 19 8 -0.002807245 0.004411597 -0.002395987 20 1 0.000231616 0.000360063 -0.000694626 21 1 0.000230458 -0.000361642 -0.000690022 22 1 0.002129430 -0.001277131 0.003707518 23 1 0.002127979 0.001275898 0.003705410 ------------------------------------------------------------------- Cartesian Forces: Max 0.018594221 RMS 0.005363010 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 = 0.000003674 at pt 27 Maximum DWI gradient std dev = 0.014791500 at pt 35 Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27207 NET REACTION COORDINATE UP TO THIS POINT = 1.08394 # 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 0.843579 0.726695 1.440619 2 6 0 1.209617 1.387565 0.322366 3 6 0 2.110901 0.771629 -0.713920 4 6 0 2.111246 -0.772324 -0.712990 5 6 0 1.209057 -1.387491 0.322953 6 6 0 0.843130 -0.726031 1.440892 7 1 0 0.385488 1.233108 2.286442 8 1 0 1.014372 2.451196 0.200868 9 1 0 1.889364 1.156039 -1.726168 10 1 0 1.891168 -1.158047 -1.725046 11 1 0 1.013238 -2.451038 0.201699 12 1 0 0.384512 -1.231852 2.286780 13 6 0 -0.768358 -0.675168 -0.962414 14 8 0 -1.768086 -1.161594 -0.098918 15 6 0 -2.580441 -0.000093 0.227582 16 6 0 -0.768432 0.675378 -0.962265 17 1 0 -3.467578 0.000013 -0.424131 18 1 0 -2.770158 -0.000274 1.304834 19 8 0 -1.768082 1.161497 -0.098514 20 1 0 3.139756 -1.130867 -0.480511 21 1 0 3.139532 1.130928 -0.483209 22 1 0 -0.314617 -1.442305 -1.552412 23 1 0 -0.314850 1.442725 -1.552113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349526 0.000000 3 C 2.500032 1.505184 0.000000 4 C 2.914115 2.559300 1.543953 0.000000 5 C 2.419201 2.775056 2.559341 1.505176 0.000000 6 C 1.452726 2.419235 2.914351 2.499894 1.349526 7 H 1.087069 2.135566 3.491731 3.999574 3.376551 8 H 2.130741 1.088207 2.204576 3.525528 3.845559 9 H 3.362520 2.170749 1.105213 2.189599 3.336354 10 H 3.830291 3.337147 2.189591 1.105203 2.170764 11 H 3.414922 3.845517 3.525451 2.204623 1.088200 12 H 2.182346 3.376546 3.999819 3.491618 2.135583 13 C 3.215296 3.133355 3.231888 2.892018 2.463685 14 O 3.571639 3.942386 4.377456 3.946877 3.015359 15 C 3.704537 4.037217 4.846718 4.846952 4.036616 16 C 2.893970 2.463770 2.891625 3.232727 3.133318 17 H 4.753045 4.935455 5.639042 5.639435 4.935000 18 H 3.688634 4.327811 5.338159 5.338144 4.326964 19 O 3.062476 3.015782 3.946800 4.377948 3.941869 20 H 3.523309 3.273003 2.175434 1.113747 2.106896 21 H 3.022568 2.106985 1.113734 2.175439 3.273998 22 H 3.873528 3.721055 3.389353 2.652983 2.416937 23 H 3.288024 2.416757 2.652773 3.390650 3.721329 6 7 8 9 10 6 C 0.000000 7 H 2.182341 0.000000 8 H 3.414931 2.495768 0.000000 9 H 3.829760 4.285863 2.481231 0.000000 10 H 3.362764 4.906804 4.183844 2.314088 0.000000 11 H 2.130772 4.279387 4.902234 4.182735 2.480913 12 H 1.087065 2.464960 4.279321 4.906154 4.286047 13 C 2.894022 3.940551 3.782261 3.316644 2.808532 14 O 3.062545 4.007795 4.569923 4.625615 4.004303 15 C 3.704045 3.815288 4.351116 5.013276 5.014868 16 C 3.215003 3.492376 2.772146 2.806860 3.319150 17 H 4.752648 4.869687 5.146533 5.632808 5.634682 18 H 3.687966 3.527448 4.642318 5.677604 5.678782 19 O 3.570849 3.214188 3.081396 4.003273 4.627742 20 H 3.021618 4.564033 4.220510 2.888785 1.763116 21 H 3.524758 3.907194 2.593718 1.763092 2.887902 22 H 3.288358 4.731256 4.472086 3.411615 2.230716 23 H 3.873306 3.907546 2.420080 2.229584 3.414738 11 12 13 14 15 11 H 0.000000 12 H 2.495851 0.000000 13 C 2.771815 3.492315 0.000000 14 O 3.080390 3.214058 1.407726 0.000000 15 C 4.349981 3.814246 2.270565 1.454513 0.000000 16 C 3.782015 3.939936 1.350546 2.262553 2.270545 17 H 5.145584 4.868792 2.833974 2.084075 1.100792 18 H 4.640823 3.526039 3.098887 2.079263 1.093830 19 O 4.569057 4.006421 2.262545 2.323091 1.454495 20 H 2.594291 3.906337 3.963994 4.922751 5.873730 21 H 4.221458 4.565709 4.331653 5.430290 5.873885 22 H 2.420258 3.908000 1.068867 2.074612 3.222160 23 H 4.472255 4.730704 2.244746 3.317552 3.222102 16 17 18 19 20 16 C 0.000000 17 H 2.833919 0.000000 18 H 3.098895 1.864327 0.000000 19 O 1.407720 2.084073 2.079243 0.000000 20 H 4.332268 6.703651 6.276368 5.430260 0.000000 21 H 3.963483 6.703459 6.277034 4.922763 2.261796 22 H 2.244728 3.646157 4.033980 3.317554 3.630243 23 H 1.068868 3.646019 4.033972 2.074590 4.439145 21 22 23 21 H 0.000000 22 H 4.438003 0.000000 23 H 3.629397 2.885030 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9207972 0.9827711 0.9106511 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 376.2182775805 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_TS_IRC.chk" B after Tr= 0.000490 0.000000 0.000704 Rot= 1.000000 0.000000 -0.000072 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.270321062557E-01 A.U. after 12 cycles NFock= 11 Conv=0.81D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.06D-03 Max=4.01D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.50D-04 Max=6.45D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.05D-04 Max=1.70D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.99D-05 Max=2.99D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.23D-06 Max=4.82D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.87D-07 Max=7.93D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 64 RMS=1.63D-07 Max=1.52D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=2.86D-08 Max=2.30D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.64D-09 Max=4.24D-08 NDo= 72 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 -0.001811031 0.001492169 -0.001501769 2 6 0.016152906 0.006143287 0.009178937 3 6 0.000161724 -0.000541062 0.001370073 4 6 0.000159743 0.000539552 0.001358230 5 6 0.016153997 -0.006148051 0.009190065 6 6 -0.001816175 -0.001488688 -0.001502189 7 1 -0.000643631 -0.000154798 -0.000227535 8 1 0.001277935 0.000451959 0.000437307 9 1 -0.000780139 -0.000130434 0.000247619 10 1 -0.000782232 0.000131957 0.000245200 11 1 0.001276572 -0.000451969 0.000437339 12 1 -0.000645565 0.000155521 -0.000228666 13 6 -0.011147861 0.000509019 -0.012112518 14 8 -0.003952203 -0.001481159 -0.002892083 15 6 -0.001664464 -0.000005198 0.007067997 16 6 -0.011149112 -0.000506313 -0.012106586 17 1 -0.000486422 -0.000000957 0.001122680 18 1 0.000878969 -0.000000306 0.000718590 19 8 -0.003958828 0.001487663 -0.002893694 20 1 0.000335550 0.000275276 -0.000912230 21 1 0.000334347 -0.000277148 -0.000908780 22 1 0.001053305 -0.000454138 0.001956550 23 1 0.001052615 0.000453819 0.001955462 ------------------------------------------------------------------- Cartesian Forces: Max 0.016153997 RMS 0.004592152 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 = 0.000002039 at pt 26 Maximum DWI gradient std dev = 0.010469423 at pt 35 Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27237 NET REACTION COORDINATE UP TO THIS POINT = 1.35631 # 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 0.841856 0.727964 1.439311 2 6 0 1.226139 1.393641 0.331880 3 6 0 2.111679 0.771318 -0.712486 4 6 0 2.112023 -0.772015 -0.711569 5 6 0 1.225580 -1.393572 0.332477 6 6 0 0.841402 -0.727295 1.439583 7 1 0 0.377131 1.231360 2.283478 8 1 0 1.033513 2.457554 0.209182 9 1 0 1.879087 1.154714 -1.722959 10 1 0 1.880866 -1.156704 -1.721869 11 1 0 1.032365 -2.457399 0.210017 12 1 0 0.376133 -1.230095 2.283802 13 6 0 -0.780173 -0.674469 -0.974325 14 8 0 -1.771605 -1.162266 -0.101436 15 6 0 -2.581555 -0.000097 0.234776 16 6 0 -0.780248 0.674683 -0.974170 17 1 0 -3.474350 0.000003 -0.408902 18 1 0 -2.758921 -0.000278 1.313953 19 8 0 -1.771606 1.162172 -0.101034 20 1 0 3.144699 -1.128112 -0.492780 21 1 0 3.144458 1.128148 -0.495440 22 1 0 -0.304479 -1.448236 -1.536694 23 1 0 -0.304720 1.448653 -1.536402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348037 0.000000 3 C 2.498912 1.504051 0.000000 4 C 2.913682 2.561961 1.543333 0.000000 5 C 2.423477 2.787214 2.562006 1.504043 0.000000 6 C 1.455259 2.423510 2.913907 2.498786 1.348036 7 H 1.087196 2.134452 3.492291 3.999208 3.378837 8 H 2.131064 1.088149 2.203475 3.527191 3.857883 9 H 3.355281 2.169283 1.105507 2.188482 3.338510 10 H 3.824209 3.339284 2.188470 1.105498 2.169296 11 H 3.419647 3.857837 3.527116 2.203520 1.088143 12 H 2.182672 3.378831 3.999440 3.492191 2.134468 13 C 3.228535 3.163628 3.243713 2.905745 2.499577 14 O 3.574499 3.963192 4.380870 3.950585 3.037252 15 C 3.701449 4.055918 4.849623 4.849856 4.055317 16 C 2.908428 2.499652 2.905351 3.244554 3.163599 17 H 4.751364 4.958386 5.647196 5.647582 4.957927 18 H 3.675819 4.334533 5.331469 5.331455 4.333683 19 O 3.064536 3.037675 3.950512 4.381370 3.962686 20 H 3.532857 3.274169 2.173301 1.114045 2.105834 21 H 3.034037 2.105918 1.114032 2.173305 3.275151 22 H 3.860898 3.729696 3.382834 2.641513 2.416169 23 H 3.269388 2.415995 2.641326 3.384134 3.729983 6 7 8 9 10 6 C 0.000000 7 H 2.182667 0.000000 8 H 3.419658 2.497418 0.000000 9 H 3.823666 4.279402 2.479023 0.000000 10 H 3.355541 4.899681 4.184474 2.311419 0.000000 11 H 2.131093 4.281998 4.914952 4.183383 2.478698 12 H 1.087193 2.461455 4.281933 4.899012 4.279604 13 C 2.908479 3.947761 3.807849 3.313311 2.805798 14 O 3.064595 4.004288 4.590018 4.617930 3.995795 15 C 3.700948 3.803616 4.371433 5.006360 5.007934 16 C 3.228235 3.501670 2.805117 2.804136 3.315805 17 H 4.750956 4.857886 5.171307 5.631997 5.633844 18 H 3.675141 3.505957 4.652312 5.662857 5.664023 19 O 3.573709 3.210569 3.105309 3.994778 4.620048 20 H 3.033127 4.575385 4.219817 2.885552 1.763166 21 H 3.534268 3.923154 2.592276 1.763143 2.884674 22 H 3.269714 4.715776 4.482577 3.402646 2.212468 23 H 3.860678 3.886338 2.419878 2.211383 3.405741 11 12 13 14 15 11 H 0.000000 12 H 2.497498 0.000000 13 C 2.804781 3.501593 0.000000 14 O 3.104290 3.210411 1.408125 0.000000 15 C 4.370281 3.802542 2.271933 1.455917 0.000000 16 C 3.807598 3.947124 1.349153 2.262484 2.271912 17 H 5.170335 4.856956 2.834291 2.084405 1.100638 18 H 4.650802 3.504515 3.099385 2.080465 1.093655 19 O 4.589150 4.002895 2.262482 2.324437 1.455903 20 H 2.592852 3.922342 3.980239 4.931974 5.881475 21 H 4.220753 4.577021 4.345284 5.437730 5.881614 22 H 2.420034 3.886774 1.068297 2.072246 3.228047 23 H 4.482746 4.715211 2.247139 3.320810 3.227992 16 17 18 19 20 16 C 0.000000 17 H 2.834239 0.000000 18 H 3.099391 1.865494 0.000000 19 O 1.408120 2.084408 2.080448 0.000000 20 H 4.345921 6.715020 6.276068 5.437732 0.000000 21 H 3.979715 6.714821 6.276713 4.931977 2.256262 22 H 2.247126 3.662976 4.030764 3.320815 3.617882 23 H 1.068298 3.662841 4.030760 2.072223 4.430278 21 22 23 21 H 0.000000 22 H 4.429123 0.000000 23 H 3.617064 2.896889 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9134804 0.9781701 0.9065925 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 375.8365499738 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_TS_IRC.chk" B after Tr= 0.000410 0.000000 0.000567 Rot= 1.000000 0.000000 -0.000107 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.300446415438E-01 A.U. after 12 cycles NFock= 11 Conv=0.63D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.05D-03 Max=4.04D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.44D-04 Max=6.51D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.02D-04 Max=1.63D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.88D-05 Max=2.74D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.01D-06 Max=4.46D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.06D-07 Max=7.45D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 62 RMS=1.52D-07 Max=1.34D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=2.69D-08 Max=2.08D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.40D-09 Max=4.16D-08 NDo= 72 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 -0.001376537 0.000868530 -0.000970112 2 6 0.014158721 0.004949898 0.008241603 3 6 0.001187540 -0.000073220 0.001274378 4 6 0.001185974 0.000070955 0.001263963 5 6 0.014158870 -0.004953218 0.008250085 6 6 -0.001380772 -0.000864978 -0.000971325 7 1 -0.000612290 -0.000122847 -0.000240034 8 1 0.001619586 0.000499753 0.000790700 9 1 -0.000785316 -0.000091535 0.000285391 10 1 -0.000786982 0.000092853 0.000283016 11 1 0.001618665 -0.000500116 0.000791256 12 1 -0.000613757 0.000123519 -0.000241044 13 6 -0.010216318 0.000255498 -0.010068611 14 8 -0.004538780 -0.000364904 -0.003218635 15 6 -0.000611669 -0.000003442 0.006222010 16 6 -0.010217068 -0.000251908 -0.010064562 17 1 -0.000513719 -0.000000676 0.001215875 18 1 0.000869175 -0.000000289 0.000637493 19 8 -0.004545958 0.000367962 -0.003221041 20 1 0.000351077 0.000172740 -0.000967703 21 1 0.000349920 -0.000174681 -0.000965060 22 1 0.000349962 -0.000150051 0.000836356 23 1 0.000349677 0.000150156 0.000835999 ------------------------------------------------------------------- Cartesian Forces: Max 0.014158870 RMS 0.004043597 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 = 0.000000944 at pt 34 Maximum DWI gradient std dev = 0.006203614 at pt 35 Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27310 NET REACTION COORDINATE UP TO THIS POINT = 1.62941 # 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 0.840332 0.728819 1.438355 2 6 0 1.242515 1.399041 0.341436 3 6 0 2.113494 0.771316 -0.710967 4 6 0 2.113836 -0.772016 -0.710061 5 6 0 1.241955 -1.398975 0.342042 6 6 0 0.839873 -0.728146 1.438626 7 1 0 0.368689 1.229835 2.280299 8 1 0 1.058122 2.464753 0.221768 9 1 0 1.867818 1.153547 -1.719113 10 1 0 1.869575 -1.155521 -1.718058 11 1 0 1.056962 -2.464604 0.222613 12 1 0 0.367673 -1.228561 2.280609 13 6 0 -0.792154 -0.674030 -0.985653 14 8 0 -1.775918 -1.162430 -0.104500 15 6 0 -2.582045 -0.000101 0.242094 16 6 0 -0.792229 0.674249 -0.985494 17 1 0 -3.482199 -0.000006 -0.391156 18 1 0 -2.746160 -0.000282 1.323351 19 8 0 -1.775926 1.162338 -0.104101 20 1 0 3.150296 -1.126407 -0.506612 21 1 0 3.150036 1.126414 -0.509239 22 1 0 -0.301726 -1.450820 -1.530200 23 1 0 -0.301970 1.451240 -1.529909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346915 0.000000 3 C 2.498466 1.503394 0.000000 4 C 2.913762 2.564826 1.543332 0.000000 5 C 2.427078 2.798016 2.564873 1.503388 0.000000 6 C 1.456964 2.427111 2.913974 2.498351 1.346914 7 H 1.087351 2.133399 3.493172 3.999399 3.380839 8 H 2.130959 1.088147 2.202619 3.529802 3.869968 9 H 3.347496 2.167287 1.105811 2.187808 3.339975 10 H 3.817463 3.340735 2.187792 1.105802 2.167300 11 H 3.423873 3.869922 3.529732 2.202661 1.088141 12 H 2.182690 3.380834 3.999616 3.493083 2.133414 13 C 3.241729 3.193534 3.256880 2.920672 2.534939 14 O 3.577986 3.983833 4.385738 3.955921 3.059887 15 C 3.697977 4.073662 4.852989 4.853221 4.073060 16 C 2.922889 2.535005 2.920277 3.257723 3.193512 17 H 4.750008 4.981661 5.657650 5.658030 4.981197 18 H 3.661657 4.339560 5.324476 5.324462 4.338706 19 O 3.067884 3.060312 3.955853 4.386246 3.983337 20 H 3.544106 3.276690 2.172112 1.114107 2.106246 21 H 3.047284 2.106327 1.114095 2.172114 3.277658 22 H 3.855832 3.742914 3.382650 2.639761 2.427123 23 H 3.261493 2.426950 2.639589 3.383952 3.743211 6 7 8 9 10 6 C 0.000000 7 H 2.182686 0.000000 8 H 3.423884 2.497577 0.000000 9 H 3.816904 4.271827 2.478283 0.000000 10 H 3.347774 4.891773 4.186617 2.309069 0.000000 11 H 2.130986 4.284468 4.929357 4.185547 2.477951 12 H 1.087348 2.458397 4.284405 4.891080 4.272048 13 C 2.922938 3.954579 3.838404 3.309600 2.802330 14 O 3.067931 4.001192 4.614617 4.609505 3.986632 15 C 3.697467 3.791287 4.396219 4.997851 4.999412 16 C 3.241424 3.510244 2.843798 2.800674 3.312086 17 H 4.749589 4.845464 5.202426 5.631770 5.633593 18 H 3.660971 3.482990 4.665023 5.645945 5.647102 19 O 3.577197 3.207692 3.135969 3.985625 4.611617 20 H 3.046410 4.588690 4.219497 2.883245 1.763149 21 H 3.545479 3.940572 2.588750 1.763127 2.882370 22 H 3.261814 4.706938 4.500032 3.394899 2.199327 23 H 3.855609 3.875111 2.438325 2.198271 3.397971 11 12 13 14 15 11 H 0.000000 12 H 2.497653 0.000000 13 C 2.843464 3.510152 0.000000 14 O 3.134943 3.207507 1.408104 0.000000 15 C 4.395058 3.790185 2.272720 1.456358 0.000000 16 C 3.838154 3.953921 1.348279 2.262119 2.272699 17 H 5.201436 4.844501 2.836209 2.084418 1.100583 18 H 4.663501 3.481518 3.098964 2.081038 1.093642 19 O 4.613752 3.999782 2.262121 2.324768 1.456346 20 H 2.589321 3.939801 3.997128 4.942729 5.889725 21 H 4.220424 4.590285 4.359981 5.446801 5.889847 22 H 2.438472 3.875533 1.067920 2.070997 3.231945 23 H 4.500207 4.706358 2.247947 3.321985 3.231892 16 17 18 19 20 16 C 0.000000 17 H 2.836159 0.000000 18 H 3.098968 1.865822 0.000000 19 O 1.408099 2.084422 2.081023 0.000000 20 H 4.360641 6.728454 6.275756 5.446836 0.000000 21 H 3.996590 6.728247 6.276381 4.942725 2.252822 22 H 2.247936 3.676641 4.027663 3.321990 3.615167 23 H 1.067922 3.676511 4.027663 2.070975 4.428265 21 22 23 21 H 0.000000 22 H 4.427094 0.000000 23 H 3.614363 2.902060 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9063436 0.9730713 0.9023357 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 375.4228893747 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_TS_IRC.chk" B after Tr= 0.000363 0.000000 0.000463 Rot= 1.000000 0.000000 -0.000133 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.327340686036E-01 A.U. after 11 cycles NFock= 10 Conv=0.61D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.05D-03 Max=4.06D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.39D-04 Max=6.55D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.93D-05 Max=1.57D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.79D-05 Max=2.55D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.83D-06 Max=4.15D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.51D-07 Max=7.41D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 60 RMS=1.42D-07 Max=1.22D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=2.53D-08 Max=2.06D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.21D-09 Max=4.07D-08 NDo= 72 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 -0.001107446 0.000562988 -0.000669164 2 6 0.012565986 0.003843990 0.007377869 3 6 0.001753406 0.000080737 0.001201402 4 6 0.001752002 -0.000083462 0.001192054 5 6 0.012565438 -0.003846285 0.007384176 6 6 -0.001110767 -0.000559361 -0.000670900 7 1 -0.000524631 -0.000094507 -0.000217550 8 1 0.001728655 0.000451122 0.000913847 9 1 -0.000740546 -0.000085589 0.000301661 10 1 -0.000741934 0.000086649 0.000299438 11 1 0.001728004 -0.000451619 0.000914583 12 1 -0.000525706 0.000095069 -0.000218429 13 6 -0.009217979 0.000172431 -0.008579869 14 8 -0.004792486 -0.000050744 -0.003411362 15 6 -0.000274953 -0.000002822 0.005751487 16 6 -0.009218574 -0.000168519 -0.008577075 17 1 -0.000506808 -0.000000577 0.001237119 18 1 0.000887696 -0.000000241 0.000586418 19 8 -0.004799469 0.000052358 -0.003414075 20 1 0.000329148 0.000093356 -0.000934672 21 1 0.000328080 -0.000095233 -0.000932553 22 1 -0.000038527 -0.000054005 0.000232773 23 1 -0.000038591 0.000054263 0.000232822 ------------------------------------------------------------------- Cartesian Forces: Max 0.012565986 RMS 0.003615601 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 = 0.000000403 at pt 33 Maximum DWI gradient std dev = 0.003687173 at pt 35 Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27360 NET REACTION COORDINATE UP TO THIS POINT = 1.90301 # 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 0.838955 0.729430 1.437638 2 6 0 1.258628 1.403614 0.350848 3 6 0 2.116060 0.771409 -0.709374 4 6 0 2.116399 -0.772113 -0.708481 5 6 0 1.258067 -1.403551 0.351462 6 6 0 0.838492 -0.728753 1.437906 7 1 0 0.360895 1.228600 2.277238 8 1 0 1.085774 2.471865 0.236534 9 1 0 1.856306 1.152336 -1.714820 10 1 0 1.858043 -1.154296 -1.713801 11 1 0 1.084604 -2.471724 0.237392 12 1 0 0.359864 -1.227318 2.277536 13 6 0 -0.804035 -0.673724 -0.996446 14 8 0 -1.780833 -1.162468 -0.108030 15 6 0 -2.582291 -0.000105 0.249645 16 6 0 -0.804111 0.673948 -0.996284 17 1 0 -3.490741 -0.000015 -0.371565 18 1 0 -2.731843 -0.000285 1.333079 19 8 0 -1.780848 1.162377 -0.107633 20 1 0 3.156101 -1.125573 -0.520969 21 1 0 3.155823 1.125551 -0.523566 22 1 0 -0.303697 -1.451950 -1.529374 23 1 0 -0.303941 1.452374 -1.529080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346016 0.000000 3 C 2.498483 1.502978 0.000000 4 C 2.914158 2.567437 1.543522 0.000000 5 C 2.430029 2.807164 2.567484 1.502972 0.000000 6 C 1.458183 2.430060 2.914357 2.498380 1.346015 7 H 1.087492 2.132494 3.494206 3.999895 3.382565 8 H 2.130645 1.088167 2.201768 3.532511 3.880945 9 H 3.339437 2.165028 1.106119 2.187206 3.340653 10 H 3.810319 3.341403 2.187187 1.106110 2.165042 11 H 3.427582 3.880901 3.532446 2.201807 1.088161 12 H 2.182618 3.382559 4.000096 3.494127 2.132508 13 C 3.254692 3.222594 3.270745 2.936246 2.569390 14 O 3.582130 4.004206 4.391728 3.962492 3.082883 15 C 3.694384 4.090639 4.856898 4.857128 4.090034 16 C 2.937128 2.569449 2.935850 3.271590 3.222577 17 H 4.748850 5.004853 5.669694 5.670068 5.004384 18 H 3.646096 4.342761 5.316888 5.316873 4.341902 19 O 3.072242 3.083312 3.962429 4.392244 4.003719 20 H 3.556169 3.279825 2.171572 1.114035 2.107353 21 H 3.061227 2.107432 1.114024 2.171572 3.280779 22 H 3.855805 3.759034 3.386879 2.644411 2.445198 23 H 3.260410 2.445022 2.644246 3.388181 3.759337 6 7 8 9 10 6 C 0.000000 7 H 2.182614 0.000000 8 H 3.427593 2.497124 0.000000 9 H 3.809740 4.263636 2.478439 0.000000 10 H 3.339734 4.883444 4.189182 2.306632 0.000000 11 H 2.130669 4.286854 4.943589 4.188133 2.478099 12 H 1.087489 2.455918 4.286792 4.882725 4.263876 13 C 2.937174 3.961427 3.871220 3.305747 2.798607 14 O 3.072278 3.999213 4.641609 4.600964 3.977435 15 C 3.693867 3.779311 4.423291 4.988826 4.990375 16 C 3.254381 3.518640 2.885136 2.796957 3.308228 17 H 4.748421 4.833296 5.236837 5.632331 5.634132 18 H 3.645401 3.459281 4.678476 5.627552 5.628701 19 O 3.581342 3.206097 3.170289 3.976436 4.603073 20 H 3.060386 4.602745 4.219197 2.881599 1.763130 21 H 3.557504 3.958124 2.583683 1.763108 2.880728 22 H 3.260730 4.702905 4.521657 3.388555 2.189916 23 H 3.855577 3.870418 2.467400 2.188878 3.391611 11 12 13 14 15 11 H 0.000000 12 H 2.497195 0.000000 13 C 2.884808 3.518534 0.000000 14 O 3.169258 3.205887 1.407938 0.000000 15 C 4.422123 3.778184 2.273478 1.456487 0.000000 16 C 3.870976 3.960751 1.347672 2.261727 2.273458 17 H 5.235834 4.832304 2.839498 2.084354 1.100537 18 H 4.676945 3.457783 3.097847 2.081318 1.093707 19 O 4.640749 3.997790 2.261730 2.324846 1.456476 20 H 2.584246 3.957389 4.014090 4.954311 5.898277 21 H 4.220117 4.604298 4.375098 5.456948 5.898382 22 H 2.467546 3.870831 1.067701 2.070254 3.234927 23 H 4.521838 4.702309 2.248129 3.322348 3.234878 16 17 18 19 20 16 C 0.000000 17 H 2.839451 0.000000 18 H 3.097850 1.865941 0.000000 19 O 1.407935 2.084358 2.081304 0.000000 20 H 4.375783 6.743123 6.274683 5.457016 0.000000 21 H 4.013538 6.742909 6.275289 4.954299 2.251126 22 H 2.248119 3.688615 4.024532 3.322353 3.618509 23 H 1.067702 3.688492 4.024535 2.070233 4.431025 21 22 23 21 H 0.000000 22 H 4.429835 0.000000 23 H 3.617712 2.904323 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8994966 0.9676556 0.8979655 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 374.9913621002 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_TS_IRC.chk" B after Tr= 0.000349 0.000000 0.000412 Rot= 1.000000 0.000000 -0.000152 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.351752941325E-01 A.U. after 11 cycles NFock= 10 Conv=0.51D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.05D-03 Max=4.07D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.34D-04 Max=6.56D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.72D-05 Max=1.53D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.72D-05 Max=2.39D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.69D-06 Max=3.88D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.19D-07 Max=7.32D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 60 RMS=1.34D-07 Max=1.15D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=2.38D-08 Max=2.03D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.03D-09 Max=3.97D-08 NDo= 72 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 -0.000903764 0.000392453 -0.000481641 2 6 0.011234144 0.002921430 0.006588015 3 6 0.002051459 0.000100631 0.001135945 4 6 0.002050149 -0.000103598 0.001127515 5 6 0.011233090 -0.002923013 0.006592612 6 6 -0.000906251 -0.000388844 -0.000483638 7 1 -0.000428835 -0.000067541 -0.000186479 8 1 0.001699863 0.000368757 0.000919958 9 1 -0.000668773 -0.000084334 0.000304771 10 1 -0.000669962 0.000085177 0.000302752 11 1 0.001699351 -0.000369271 0.000920707 12 1 -0.000429601 0.000067993 -0.000187229 13 6 -0.008307031 0.000126505 -0.007441015 14 8 -0.004876405 -0.000017778 -0.003512194 15 6 -0.000131040 -0.000002598 0.005416525 16 6 -0.008307603 -0.000122618 -0.007438978 17 1 -0.000483441 -0.000000536 0.001231014 18 1 0.000898438 -0.000000199 0.000540441 19 8 -0.004882983 0.000018825 -0.003514997 20 1 0.000298171 0.000043605 -0.000861459 21 1 0.000297216 -0.000045353 -0.000859690 22 1 -0.000233126 -0.000020828 -0.000056585 23 1 -0.000233065 0.000021137 -0.000056349 ------------------------------------------------------------------- Cartesian Forces: Max 0.011234144 RMS 0.003261721 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 = 0.000000101 at pt 32 Maximum DWI gradient std dev = 0.003301455 at pt 36 Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27380 NET REACTION COORDINATE UP TO THIS POINT = 2.17680 # 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 0.837726 0.729888 1.437089 2 6 0 1.274490 1.407395 0.360065 3 6 0 2.119201 0.771501 -0.707711 4 6 0 2.119538 -0.772209 -0.706830 5 6 0 1.273928 -1.407334 0.360684 6 6 0 0.837260 -0.729205 1.437354 7 1 0 0.353959 1.227672 2.274389 8 1 0 1.114916 2.478422 0.252303 9 1 0 1.845017 1.151074 -1.710174 10 1 0 1.846736 -1.153021 -1.709189 11 1 0 1.113738 -2.478289 0.253174 12 1 0 0.352915 -1.226383 2.274676 13 6 0 -0.815798 -0.673495 -1.006804 14 8 0 -1.786272 -1.162529 -0.111984 15 6 0 -2.582378 -0.000108 0.257481 16 6 0 -0.815876 0.673725 -1.006640 17 1 0 -3.499756 -0.000025 -0.350358 18 1 0 -2.716039 -0.000289 1.343101 19 8 0 -1.786294 1.162439 -0.111590 20 1 0 3.161957 -1.125330 -0.535293 21 1 0 3.161662 1.125279 -0.537863 22 1 0 -0.308474 -1.452451 -1.531740 23 1 0 -0.308716 1.452881 -1.531442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345274 0.000000 3 C 2.498816 1.502679 0.000000 4 C 2.914743 2.569639 1.543710 0.000000 5 C 2.432414 2.814730 2.569685 1.502674 0.000000 6 C 1.459093 2.432444 2.914927 2.498722 1.345272 7 H 1.087607 2.131740 3.495296 4.000557 3.384061 8 H 2.130240 1.088198 2.200862 3.534940 3.890518 9 H 3.331261 2.162658 1.106428 2.186567 3.340665 10 H 3.802962 3.341409 2.186546 1.106420 2.162674 11 H 3.430778 3.890477 3.534882 2.200898 1.088193 12 H 2.182565 3.384054 4.000742 3.495226 2.131753 13 C 3.267452 3.250806 3.285071 2.952275 2.602979 14 O 3.586953 4.024376 4.398645 3.970081 3.106150 15 C 3.690729 4.106948 4.861257 4.861486 4.106340 16 C 2.951163 2.603033 2.951880 3.285919 3.250794 17 H 4.747788 5.027818 5.682924 5.683292 5.027341 18 H 3.629220 4.344221 5.308581 5.308567 4.343357 19 O 3.077497 3.106583 3.970023 4.399170 4.023895 20 H 3.568498 3.283123 2.171413 1.113892 2.108781 21 H 3.075297 2.108858 1.113881 2.171412 3.284061 22 H 3.858799 3.776695 3.393905 2.653008 2.467246 23 H 3.263315 2.467065 2.652846 3.395206 3.777000 6 7 8 9 10 6 C 0.000000 7 H 2.182561 0.000000 8 H 3.430788 2.496450 0.000000 9 H 3.802362 4.255098 2.479156 0.000000 10 H 3.331576 4.874934 4.191705 2.304096 0.000000 11 H 2.130263 4.289140 4.956711 4.190677 2.478808 12 H 1.087604 2.454055 4.289081 4.874186 4.255357 13 C 2.951206 3.968500 3.904816 3.302078 2.795063 14 O 3.077522 3.998552 4.669702 4.592736 3.968614 15 C 3.690204 3.767948 4.451193 4.979831 4.981370 16 C 3.267136 3.527112 2.927426 2.793416 3.304554 17 H 4.747350 4.821582 5.272674 5.633891 5.635671 18 H 3.628517 3.435123 4.691488 5.608150 5.609294 19 O 3.586165 3.205906 3.206438 3.967621 4.594843 20 H 3.074487 4.616902 4.218734 2.880397 1.763124 21 H 3.569795 3.975229 2.577698 1.763102 2.879529 22 H 3.263635 4.701967 4.545394 3.383446 2.183135 23 H 3.858563 3.869652 2.502041 2.182109 3.386487 11 12 13 14 15 11 H 0.000000 12 H 2.496515 0.000000 13 C 2.927103 3.526994 0.000000 14 O 3.205405 3.205673 1.407720 0.000000 15 C 4.450019 3.766798 2.274350 1.456541 0.000000 16 C 3.904578 3.967809 1.347220 2.261394 2.274331 17 H 5.271657 4.820563 2.843960 2.084290 1.100477 18 H 4.689948 3.433601 3.096154 2.081475 1.093817 19 O 4.668847 3.997118 2.261398 2.324968 1.456530 20 H 2.578251 3.974525 4.031007 4.966441 5.906945 21 H 4.219648 4.618414 4.390408 5.467859 5.907035 22 H 2.502189 3.870057 1.067571 2.069697 3.237476 23 H 4.545583 4.701355 2.248077 3.322408 3.237431 16 17 18 19 20 16 C 0.000000 17 H 2.843915 0.000000 18 H 3.096158 1.866016 0.000000 19 O 1.407716 2.084294 2.081463 0.000000 20 H 4.391118 6.758619 6.272552 5.467961 0.000000 21 H 4.030441 6.758398 6.273140 4.966423 2.250610 22 H 2.248068 3.699930 4.021175 3.322412 3.625439 23 H 1.067573 3.699814 4.021181 2.069679 4.436784 21 22 23 21 H 0.000000 22 H 4.435575 0.000000 23 H 3.624644 2.905331 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8929827 0.9620188 0.8935173 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 374.5510396901 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_TS_IRC.chk" B after Tr= 0.000356 0.000000 0.000399 Rot= 1.000000 0.000000 -0.000163 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.373981538925E-01 A.U. after 11 cycles NFock= 10 Conv=0.46D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.05D-03 Max=4.08D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.30D-04 Max=6.56D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.52D-05 Max=1.49D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.66D-05 Max=2.25D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.56D-06 Max=3.62D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.89D-07 Max=7.18D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 61 RMS=1.27D-07 Max=1.13D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=2.27D-08 Max=1.98D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.88D-09 Max=3.86D-08 NDo= 72 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 -0.000713572 0.000286208 -0.000355197 2 6 0.010065993 0.002183652 0.005870538 3 6 0.002200286 0.000079709 0.001076383 4 6 0.002199047 -0.000082749 0.001068823 5 6 0.010064571 -0.002184748 0.005873816 6 6 -0.000715359 -0.000282722 -0.000357249 7 1 -0.000343482 -0.000045101 -0.000157526 8 1 0.001599000 0.000284283 0.000872727 9 1 -0.000585299 -0.000080000 0.000299974 10 1 -0.000586334 0.000080679 0.000298175 11 1 0.001598554 -0.000284760 0.000873416 12 1 -0.000344011 0.000045460 -0.000158152 13 6 -0.007502548 0.000094297 -0.006510966 14 8 -0.004873401 -0.000060230 -0.003547251 15 6 -0.000022548 -0.000002459 0.005121218 16 6 -0.007503124 -0.000090615 -0.006509403 17 1 -0.000449406 -0.000000512 0.001210810 18 1 0.000898024 -0.000000165 0.000493116 19 8 -0.004879572 0.000061054 -0.003550009 20 1 0.000267834 0.000015802 -0.000772214 21 1 0.000267000 -0.000017394 -0.000770700 22 1 -0.000320887 -0.000007289 -0.000185322 23 1 -0.000320765 0.000007601 -0.000185009 ------------------------------------------------------------------- Cartesian Forces: Max 0.010065993 RMS 0.002956680 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 = 0.000000054 at pt 73 Maximum DWI gradient std dev = 0.003693619 at pt 72 Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27387 NET REACTION COORDINATE UP TO THIS POINT = 2.45067 # 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 0.836684 0.730239 1.436670 2 6 0 1.290117 1.410475 0.369072 3 6 0 2.122823 0.771560 -0.705970 4 6 0 2.123158 -0.772273 -0.705101 5 6 0 1.289552 -1.410416 0.369696 6 6 0 0.836216 -0.729550 1.436931 7 1 0 0.347871 1.227020 2.271749 8 1 0 1.144616 2.484237 0.268455 9 1 0 1.834251 1.149812 -1.705225 10 1 0 1.835951 -1.151749 -1.704275 11 1 0 1.143428 -2.484113 0.269338 12 1 0 0.346818 -1.225725 2.272025 13 6 0 -0.827483 -0.673316 -1.016797 14 8 0 -1.792209 -1.162659 -0.116344 15 6 0 -2.582296 -0.000112 0.265619 16 6 0 -0.827561 0.673551 -1.016631 17 1 0 -3.509092 -0.000034 -0.327618 18 1 0 -2.698782 -0.000292 1.353354 19 8 0 -1.792239 1.162570 -0.115953 20 1 0 3.167827 -1.125455 -0.549261 21 1 0 3.167515 1.125374 -0.551805 22 1 0 -0.314938 -1.452654 -1.535903 23 1 0 -0.315177 1.453090 -1.535598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344651 0.000000 3 C 2.499354 1.502441 0.000000 4 C 2.915431 2.571419 1.543833 0.000000 5 C 2.434322 2.820891 2.571462 1.502436 0.000000 6 C 1.459789 2.434349 2.915599 2.499270 1.344650 7 H 1.087698 2.131118 3.496385 4.001306 3.385356 8 H 2.129803 1.088237 2.199922 3.536978 3.898664 9 H 3.323054 2.160263 1.106733 2.185893 3.340174 10 H 3.795517 3.340913 2.185870 1.106725 2.160282 11 H 3.433484 3.898626 3.536927 2.199954 1.088233 12 H 2.182563 3.385350 4.001474 3.496324 2.131130 13 C 3.280079 3.278269 3.299786 2.968708 2.635814 14 O 3.592491 4.044426 4.406398 3.978585 3.129676 15 C 3.687031 4.122626 4.865965 4.866193 4.122014 16 C 2.965064 2.635866 2.968313 3.300637 3.278260 17 H 4.746765 5.050477 5.697102 5.697463 5.049991 18 H 3.611113 4.344006 5.299476 5.299462 4.343137 19 O 3.083631 3.130115 3.978532 4.406931 4.043951 20 H 3.580747 3.286346 2.171465 1.113713 2.110356 21 H 3.089165 2.110432 1.113703 2.171462 3.287269 22 H 3.863605 3.795081 3.402734 2.664107 2.491481 23 H 3.268589 2.491296 2.663946 3.404034 3.795388 6 7 8 9 10 6 C 0.000000 7 H 2.182559 0.000000 8 H 3.433493 2.495714 0.000000 9 H 3.794894 4.246364 2.480262 0.000000 10 H 3.323387 4.866384 4.194044 2.301562 0.000000 11 H 2.129823 4.291278 4.968351 4.193036 2.479905 12 H 1.087695 2.452745 4.291223 4.865609 4.246640 13 C 2.965103 3.975835 3.938424 3.298871 2.792025 14 O 3.083645 3.999186 4.698176 4.585115 3.960453 15 C 3.686499 3.757165 4.479049 4.971161 4.972691 16 C 3.279758 3.535733 2.969766 2.790382 3.301344 17 H 4.746317 4.810253 5.308851 5.636600 5.638361 18 H 3.610403 3.410547 4.703360 5.588026 5.589164 19 O 3.591704 3.207077 3.243407 3.959466 4.587221 20 H 3.088383 4.630808 4.218047 2.879500 1.763135 21 H 3.582007 3.991639 2.571276 1.763114 2.878636 22 H 3.268911 4.702997 4.570024 3.379425 2.178352 23 H 3.863361 3.871257 2.539462 2.177336 3.382454 11 12 13 14 15 11 H 0.000000 12 H 2.495773 0.000000 13 C 2.969448 3.535603 0.000000 14 O 3.242370 3.206824 1.407470 0.000000 15 C 4.477868 3.755996 2.275338 1.456587 0.000000 16 C 3.938192 3.975132 1.346867 2.261135 2.275320 17 H 5.307820 4.809210 2.849439 2.084231 1.100400 18 H 4.701812 3.409006 3.093920 2.081582 1.093955 19 O 4.697328 3.997744 2.261139 2.325229 1.456578 20 H 2.571818 3.990964 4.047904 4.979032 5.915602 21 H 4.218958 4.632280 4.405850 5.479379 5.915677 22 H 2.539613 3.871658 1.067493 2.069197 3.239795 23 H 4.570218 4.702370 2.247935 3.322356 3.239754 16 17 18 19 20 16 C 0.000000 17 H 2.849397 0.000000 18 H 3.093923 1.866084 0.000000 19 O 1.407466 2.084235 2.081570 0.000000 20 H 4.406585 6.774729 6.269213 5.479514 0.000000 21 H 4.047325 6.774503 6.269785 4.979007 2.250831 22 H 2.247927 3.711156 4.017446 3.322359 3.634581 23 H 1.067495 3.711048 4.017454 2.069179 4.444444 21 22 23 21 H 0.000000 22 H 4.443215 0.000000 23 H 3.633785 2.905744 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8868093 0.9562105 0.8890021 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 374.1067670686 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_TS_IRC.chk" B after Tr= 0.000375 0.000000 0.000408 Rot= 1.000000 0.000000 -0.000171 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.394205352040E-01 A.U. after 11 cycles NFock= 10 Conv=0.40D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.04D-03 Max=4.08D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.25D-04 Max=6.54D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.33D-05 Max=1.45D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.60D-05 Max=2.12D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.45D-06 Max=3.39D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.61D-07 Max=7.00D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 61 RMS=1.20D-07 Max=1.10D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=2.17D-08 Max=1.91D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.74D-09 Max=3.74D-08 NDo= 72 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 -0.000519743 0.000214589 -0.000263933 2 6 0.009009422 0.001608063 0.005217119 3 6 0.002263354 0.000054343 0.001025517 4 6 0.002262165 -0.000057322 0.001018800 5 6 0.009007739 -0.001608828 0.005219398 6 6 -0.000520980 -0.000211317 -0.000265894 7 1 -0.000272217 -0.000028460 -0.000133256 8 1 0.001464727 0.000209509 0.000803204 9 1 -0.000499134 -0.000072635 0.000290091 10 1 -0.000500042 0.000073191 0.000288513 11 1 0.001464313 -0.000209933 0.000803802 12 1 -0.000272567 0.000028746 -0.000133769 13 6 -0.006787246 0.000070851 -0.005716855 14 8 -0.004819532 -0.000110588 -0.003530441 15 6 0.000080148 -0.000002319 0.004832468 16 6 -0.006787814 -0.000067451 -0.005715590 17 1 -0.000408426 -0.000000489 0.001181258 18 1 0.000888263 -0.000000138 0.000443335 19 8 -0.004825329 0.000111312 -0.003533083 20 1 0.000240850 0.000001287 -0.000678249 21 1 0.000240139 -0.000002714 -0.000676937 22 1 -0.000354115 -0.000000680 -0.000237916 23 1 -0.000353972 0.000000979 -0.000237581 ------------------------------------------------------------------- Cartesian Forces: Max 0.009009422 RMS 0.002686177 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 = 0.000000125 at pt 70 Maximum DWI gradient std dev = 0.004212072 at pt 72 Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27389 NET REACTION COORDINATE UP TO THIS POINT = 2.72456 # 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 0.835887 0.730510 1.436355 2 6 0 1.305502 1.412951 0.377861 3 6 0 2.126877 0.771586 -0.704134 4 6 0 2.127210 -0.772303 -0.703276 5 6 0 1.304934 -1.412893 0.378488 6 6 0 0.835417 -0.729815 1.436614 7 1 0 0.342572 1.226589 2.269292 8 1 0 1.174293 2.489267 0.284645 9 1 0 1.824214 1.148597 -1.700012 10 1 0 1.825896 -1.150525 -1.699095 11 1 0 1.173096 -2.489151 0.285540 12 1 0 0.341513 -1.225289 2.269558 13 6 0 -0.839123 -0.673171 -1.026469 14 8 0 -1.798644 -1.162867 -0.121093 15 6 0 -2.582022 -0.000116 0.274054 16 6 0 -0.839202 0.673413 -1.026301 17 1 0 -3.518634 -0.000044 -0.303381 18 1 0 -2.680089 -0.000295 1.363767 19 8 0 -1.798681 1.162779 -0.120706 20 1 0 3.173719 -1.125802 -0.562648 21 1 0 3.173391 1.125692 -0.565168 22 1 0 -0.322497 -1.452694 -1.541140 23 1 0 -0.322733 1.453136 -1.540828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344126 0.000000 3 C 2.500008 1.502238 0.000000 4 C 2.916160 2.572819 1.543890 0.000000 5 C 2.435829 2.825844 2.572860 1.502234 0.000000 6 C 1.460325 2.435854 2.916312 2.499933 1.344125 7 H 1.087767 2.130605 3.497433 4.002083 3.386465 8 H 2.129362 1.088283 2.198984 3.538627 3.905474 9 H 3.314874 2.157893 1.107030 2.185211 3.339318 10 H 3.788068 3.340055 2.185188 1.107022 2.157914 11 H 3.435739 3.905439 3.538582 2.199013 1.088279 12 H 2.182609 3.386459 4.002235 3.497378 2.130616 13 C 3.292641 3.305067 3.314873 2.985534 2.667972 14 O 3.598788 4.064421 4.414948 3.987958 3.153457 15 C 3.683322 4.137679 4.870946 4.871172 4.137061 16 C 2.978902 2.668023 2.985139 3.315727 3.305061 17 H 4.745760 5.072764 5.712076 5.712430 5.072268 18 H 3.591856 4.342144 5.289512 5.289498 4.341269 19 O 3.090670 3.153904 3.987910 4.415490 4.063952 20 H 3.592683 3.289386 2.171630 1.113516 2.111993 21 H 3.102611 2.112068 1.113505 2.171625 3.290294 22 H 3.869588 3.813774 3.412834 2.676941 2.516961 23 H 3.275395 2.516771 2.676781 3.414132 3.814079 6 7 8 9 10 6 C 0.000000 7 H 2.182606 0.000000 8 H 3.435747 2.494983 0.000000 9 H 3.787423 4.237537 2.481664 0.000000 10 H 3.315225 4.857882 4.196176 2.299123 0.000000 11 H 2.129380 4.293223 4.978418 4.195186 2.481299 12 H 1.087765 2.451878 4.293172 4.857080 4.237829 13 C 2.978937 3.983408 3.971634 3.296341 2.789735 14 O 3.090673 4.001031 4.726632 4.578313 3.953168 15 C 3.682783 3.746870 4.506333 4.963003 4.964525 16 C 3.292316 3.544506 3.011655 2.788095 3.298811 17 H 4.745303 4.799186 5.344717 5.640566 5.642307 18 H 3.591140 3.385513 4.713669 5.567355 5.568488 19 O 3.598003 3.209537 3.280617 3.952186 4.580420 20 H 3.101856 4.644246 4.217148 2.878828 1.763164 21 H 3.593906 4.007229 2.564744 1.763143 2.877967 22 H 3.275719 4.705345 4.594880 3.376436 2.175282 23 H 3.869334 3.874399 2.578178 2.174273 3.379454 11 12 13 14 15 11 H 0.000000 12 H 2.495036 0.000000 13 C 3.011341 3.544367 0.000000 14 O 3.279576 3.209266 1.407192 0.000000 15 C 4.505145 3.745684 2.276414 1.456644 0.000000 16 C 3.971408 3.982693 1.346584 2.260940 2.276397 17 H 5.343670 4.798122 2.855825 2.084166 1.100306 18 H 4.712113 3.383954 3.091141 2.081665 1.094117 19 O 4.725789 3.999583 2.260945 2.325646 1.456635 20 H 2.565275 4.006580 4.064837 4.992067 5.924170 21 H 4.218054 4.645678 4.421422 5.491433 5.924232 22 H 2.578333 3.874796 1.067447 2.068705 3.241969 23 H 4.595079 4.704703 2.247756 3.322263 3.241933 16 17 18 19 20 16 C 0.000000 17 H 2.855786 0.000000 18 H 3.091144 1.866156 0.000000 19 O 1.407189 2.084171 2.081654 0.000000 20 H 4.422181 6.791328 6.264575 5.491600 0.000000 21 H 4.064247 6.791098 6.265131 4.992036 2.251496 22 H 2.247748 3.722570 4.013251 3.322266 3.645248 23 H 1.067449 3.722472 4.013261 2.068689 4.453418 21 22 23 21 H 0.000000 22 H 4.452171 0.000000 23 H 3.644450 2.905830 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8809644 0.9502584 0.8844197 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 373.6607498049 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_TS_IRC.chk" B after Tr= 0.000399 0.000000 0.000428 Rot= 1.000000 0.000000 -0.000175 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.412573473974E-01 A.U. after 11 cycles NFock= 10 Conv=0.37D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.04D-03 Max=4.07D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.21D-04 Max=6.52D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.14D-05 Max=1.42D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.56D-05 Max=2.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.36D-06 Max=3.17D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.34D-07 Max=6.79D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 61 RMS=1.15D-07 Max=1.07D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=2.09D-08 Max=1.85D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.60D-09 Max=3.61D-08 NDo= 72 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 -0.000321934 0.000163966 -0.000193994 2 6 0.008039251 0.001167611 0.004619471 3 6 0.002274161 0.000034829 0.000985017 4 6 0.002273000 -0.000037646 0.000979118 5 6 0.008037396 -0.001168154 0.004621004 6 6 -0.000322773 -0.000160970 -0.000195776 7 1 -0.000213244 -0.000017061 -0.000113139 8 1 0.001318134 0.000147676 0.000725700 9 1 -0.000415260 -0.000063935 0.000276607 10 1 -0.000416057 0.000064397 0.000275241 11 1 0.001317736 -0.000148047 0.000726202 12 1 -0.000213461 0.000017292 -0.000113552 13 6 -0.006143752 0.000053812 -0.005024000 14 8 -0.004729730 -0.000149738 -0.003469565 15 6 0.000175307 -0.000002164 0.004540241 16 6 -0.006144311 -0.000050716 -0.005022940 17 1 -0.000363173 -0.000000463 0.001144582 18 1 0.000870546 -0.000000114 0.000391322 19 8 -0.004735175 0.000150405 -0.003472051 20 1 0.000217738 -0.000005877 -0.000585137 21 1 0.000217148 0.000004615 -0.000583999 22 1 -0.000360844 0.000003004 -0.000255341 23 1 -0.000360702 -0.000002721 -0.000255009 ------------------------------------------------------------------- Cartesian Forces: Max 0.008039251 RMS 0.002442149 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 = 0.000000158 at pt 70 Maximum DWI gradient std dev = 0.004756249 at pt 72 Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27389 NET REACTION COORDINATE UP TO THIS POINT = 2.99845 # 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 0.835397 0.730720 1.436135 2 6 0 1.320623 1.414919 0.386417 3 6 0 2.131339 0.771585 -0.702179 4 6 0 2.131670 -0.772308 -0.701332 5 6 0 1.320051 -1.414862 0.387046 6 6 0 0.834926 -0.730019 1.436390 7 1 0 0.338016 1.226325 2.267001 8 1 0 1.203556 2.493533 0.300655 9 1 0 1.815069 1.147454 -1.694570 10 1 0 1.816735 -1.149373 -1.693684 11 1 0 1.202349 -2.493426 0.301562 12 1 0 0.336953 -1.225019 2.267258 13 6 0 -0.850744 -0.673053 -1.035850 14 8 0 -1.805580 -1.163147 -0.126216 15 6 0 -2.581537 -0.000120 0.282769 16 6 0 -0.850825 0.673300 -1.035679 17 1 0 -3.528283 -0.000055 -0.277682 18 1 0 -2.659980 -0.000298 1.374253 19 8 0 -1.805625 1.163061 -0.125833 20 1 0 3.179654 -1.126281 -0.575279 21 1 0 3.179312 1.126143 -0.577776 22 1 0 -0.330854 -1.452629 -1.547090 23 1 0 -0.331087 1.453079 -1.546771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343682 0.000000 3 C 2.500704 1.502059 0.000000 4 C 2.916878 2.573899 1.543893 0.000000 5 C 2.437005 2.829781 2.573937 1.502055 0.000000 6 C 1.460739 2.437028 2.917015 2.500637 1.343680 7 H 1.087819 2.130183 3.498403 4.002839 3.387401 8 H 2.128936 1.088333 2.198082 3.539928 3.911085 9 H 3.306771 2.155579 1.107314 2.184546 3.338208 10 H 3.780680 3.338943 2.184523 1.107306 2.155602 11 H 3.437590 3.911054 3.539888 2.198108 1.088330 12 H 2.182688 3.387395 4.002975 3.498355 2.130192 13 C 3.305202 3.331261 3.330336 3.002757 2.699494 14 O 3.605889 4.084405 4.424281 3.998181 3.177478 15 C 3.679649 4.152099 4.876152 4.876376 4.151476 16 C 2.992742 2.699544 3.002363 3.331193 3.331256 17 H 4.744776 5.094611 5.727735 5.728082 5.094102 18 H 3.571538 4.338647 5.278648 5.278633 4.337766 19 O 3.098655 3.177933 3.998139 4.424832 4.083941 20 H 3.604134 3.292196 2.171857 1.113309 2.113640 21 H 3.115467 2.113714 1.113299 2.171851 3.293090 22 H 3.876440 3.832578 3.423945 2.691128 2.543187 23 H 3.283323 2.542993 2.690968 3.425242 3.832882 6 7 8 9 10 6 C 0.000000 7 H 2.182686 0.000000 8 H 3.437597 2.494292 0.000000 9 H 3.780012 4.228705 2.483304 0.000000 10 H 3.307139 4.849492 4.198112 2.296828 0.000000 11 H 2.128952 4.294946 4.986959 4.197138 2.482932 12 H 1.087817 2.451344 4.294900 4.848664 4.229012 13 C 2.992774 3.991191 4.004206 3.294650 2.788382 14 O 3.098646 4.004006 4.754833 4.572495 3.946937 15 C 3.679105 3.736995 4.532721 4.955496 4.957009 16 C 3.304873 3.553431 3.052789 2.786745 3.297117 17 H 4.744310 4.788285 5.379847 5.645862 5.647584 18 H 3.570816 3.359997 4.722152 5.546267 5.547395 19 O 3.605108 3.213230 3.317713 3.945961 4.574604 20 H 3.114737 4.657061 4.216074 2.878329 1.763211 21 H 3.605323 4.021910 2.558322 1.763191 2.877472 22 H 3.283650 4.708659 4.619608 3.374488 2.173843 23 H 3.876177 3.878655 2.617376 2.172840 3.377496 11 12 13 14 15 11 H 0.000000 12 H 2.494340 0.000000 13 C 3.052478 3.553283 0.000000 14 O 3.316666 3.212942 1.406889 0.000000 15 C 4.531525 3.735794 2.277551 1.456712 0.000000 16 C 4.003984 3.990467 1.346353 2.260801 2.277535 17 H 5.378782 4.787202 2.863033 2.084090 1.100197 18 H 4.720587 3.358424 3.087804 2.081737 1.094300 19 O 4.753995 4.002556 2.260805 2.326208 1.456704 20 H 2.558841 4.021284 4.081869 5.005555 5.932606 21 H 4.216977 4.658454 4.437149 5.503991 5.932655 22 H 2.617534 3.879050 1.067423 2.068212 3.244031 23 H 4.619811 4.708004 2.247559 3.322160 3.243999 16 17 18 19 20 16 C 0.000000 17 H 2.862997 0.000000 18 H 3.087807 1.866236 0.000000 19 O 1.406886 2.084094 2.081726 0.000000 20 H 4.437930 6.808331 6.258582 5.504189 0.000000 21 H 4.081268 6.808099 6.259124 5.005519 2.252426 22 H 2.247551 3.734290 4.008534 3.322161 3.657129 23 H 1.067425 3.734200 4.008545 2.068197 4.463429 21 22 23 21 H 0.000000 22 H 4.462164 0.000000 23 H 3.656329 2.905708 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8754271 0.9441797 0.8797656 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 373.2137336398 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_TS_IRC.chk" B after Tr= 0.000425 0.000000 0.000451 Rot= 1.000000 0.000000 -0.000178 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.429224900493E-01 A.U. after 11 cycles NFock= 10 Conv=0.46D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.03D-03 Max=4.07D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.20D-04 Max=6.49D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.94D-05 Max=1.38D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.51D-05 Max=1.92D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.27D-06 Max=2.96D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.09D-07 Max=6.56D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 61 RMS=1.10D-07 Max=1.03D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=2.02D-08 Max=1.82D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.47D-09 Max=3.46D-08 NDo= 72 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 -0.000125914 0.000127212 -0.000137010 2 6 0.007143965 0.000836395 0.004071554 3 6 0.002251243 0.000022017 0.000954028 4 6 0.002250097 -0.000024607 0.000948917 5 6 0.007142004 -0.000836796 0.004072536 6 6 -0.000126483 -0.000124528 -0.000138567 7 1 -0.000163780 -0.000009709 -0.000095942 8 1 0.001170393 0.000098705 0.000646808 9 1 -0.000336314 -0.000055226 0.000260400 10 1 -0.000337010 0.000055613 0.000259230 11 1 0.001170009 -0.000099026 0.000647216 12 1 -0.000163903 0.000009899 -0.000096268 13 6 -0.005561228 0.000041490 -0.004415216 14 8 -0.004610410 -0.000173501 -0.003369980 15 6 0.000257851 -0.000001994 0.004242434 16 6 -0.005561766 -0.000038692 -0.004414303 17 1 -0.000315428 -0.000000437 0.001101930 18 1 0.000845615 -0.000000093 0.000337680 19 8 -0.004615516 0.000174116 -0.003372274 20 1 0.000198374 -0.000009102 -0.000495876 21 1 0.000197896 0.000007999 -0.000494896 22 1 -0.000354910 0.000005092 -0.000256356 23 1 -0.000354784 -0.000004828 -0.000256044 ------------------------------------------------------------------- Cartesian Forces: Max 0.007143965 RMS 0.002219935 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 = 0.000000170 at pt 70 Maximum DWI gradient std dev = 0.005338714 at pt 72 Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27390 NET REACTION COORDINATE UP TO THIS POINT = 3.27234 # 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 0.835277 0.730882 1.436005 2 6 0 1.335443 1.416465 0.394719 3 6 0 2.136199 0.771565 -0.700079 4 6 0 2.136527 -0.772294 -0.699242 5 6 0 1.334867 -1.416409 0.395351 6 6 0 0.834805 -0.730176 1.436257 7 1 0 0.334185 1.226177 2.264873 8 1 0 1.232119 2.497093 0.316322 9 1 0 1.806953 1.146392 -1.688936 10 1 0 1.808602 -1.148304 -1.688081 11 1 0 1.230901 -2.496993 0.317238 12 1 0 0.333120 -1.224867 2.265124 13 6 0 -0.862369 -0.672954 -1.044964 14 8 0 -1.813021 -1.163489 -0.131690 15 6 0 -2.580830 -0.000125 0.291737 16 6 0 -0.862450 0.673207 -1.044791 17 1 0 -3.537944 -0.000066 -0.250568 18 1 0 -2.638496 -0.000300 1.384717 19 8 0 -1.813074 1.163404 -0.131310 20 1 0 3.185667 -1.126837 -0.587002 21 1 0 3.185312 1.126671 -0.589477 22 1 0 -0.339863 -1.452494 -1.553568 23 1 0 -0.340093 1.452950 -1.553241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343305 0.000000 3 C 2.501381 1.501895 0.000000 4 C 2.917545 2.574714 1.543859 0.000000 5 C 2.437911 2.832875 2.574749 1.501891 0.000000 6 C 1.461058 2.437931 2.917667 2.501322 1.343303 7 H 1.087857 2.129836 3.499266 4.003536 3.388176 8 H 2.128538 1.088383 2.197243 3.540934 3.915648 9 H 3.298797 2.153342 1.107582 2.183911 3.336925 10 H 3.773408 3.337660 2.183887 1.107574 2.153367 11 H 3.439089 3.915621 3.540900 2.197266 1.088380 12 H 2.182786 3.388171 4.003656 3.499223 2.129844 13 C 3.317825 3.356894 3.346190 3.020392 2.730398 14 O 3.613833 4.104399 4.434393 4.009249 3.201708 15 C 3.676073 4.165877 4.881554 4.881776 4.165247 16 C 3.006652 2.730450 3.020000 3.347049 3.356889 17 H 4.743826 5.115942 5.743986 5.744325 5.115420 18 H 3.550262 4.333534 5.266865 5.266850 4.332646 19 O 3.107622 3.202171 4.009213 4.434954 4.103941 20 H 3.614970 3.294767 2.172119 1.113101 2.115262 21 H 3.127601 2.115334 1.113091 2.172111 3.295647 22 H 3.884023 3.851415 3.435952 2.706484 2.569884 23 H 3.292183 2.569688 2.706324 3.437247 3.851716 6 7 8 9 10 6 C 0.000000 7 H 2.182783 0.000000 8 H 3.439095 2.493665 0.000000 9 H 3.772719 4.219955 2.485133 0.000000 10 H 3.299181 4.841271 4.199867 2.294697 0.000000 11 H 2.128552 4.296437 4.994086 4.198908 2.484754 12 H 1.087855 2.451044 4.296395 4.840418 4.220277 13 C 3.006681 3.999182 4.035985 3.293934 2.788125 14 O 3.107603 4.008056 4.782620 4.567798 3.941920 15 C 3.675522 3.727519 4.557991 4.948758 4.950264 16 C 3.317493 3.562526 3.092961 2.786493 3.296399 17 H 4.743351 4.777500 5.413933 5.652539 5.654242 18 H 3.549535 3.334030 4.728647 5.524877 5.526001 19 O 3.613055 3.218129 3.354444 3.940949 4.569908 20 H 3.126895 4.669134 4.214880 2.877965 1.763276 21 H 3.616125 4.035609 2.552154 1.763257 2.877112 22 H 3.292513 4.712761 4.644012 3.373626 2.174059 23 H 3.883751 3.883822 2.656567 2.173061 3.376625 11 12 13 14 15 11 H 0.000000 12 H 2.493707 0.000000 13 C 3.092651 3.562370 0.000000 14 O 3.353390 3.217825 1.406568 0.000000 15 C 4.556786 3.726306 2.278723 1.456790 0.000000 16 C 4.035766 3.998451 1.346161 2.260706 2.278708 17 H 5.412849 4.776399 2.870984 2.083998 1.100074 18 H 4.727073 3.332444 3.083900 2.081804 1.094501 19 O 4.781786 4.006604 2.260711 2.326893 1.456783 20 H 2.552663 4.035004 4.099065 5.019515 5.940888 21 H 4.215779 4.670490 4.453071 5.517040 5.940926 22 H 2.656726 3.884215 1.067414 2.067717 3.245991 23 H 4.644218 4.712094 2.247351 3.322060 3.245963 16 17 18 19 20 16 C 0.000000 17 H 2.870950 0.000000 18 H 3.083904 1.866324 0.000000 19 O 1.406565 2.084002 2.081794 0.000000 20 H 4.453873 6.825669 6.251211 5.517270 0.000000 21 H 4.098454 6.825436 6.251740 5.019475 2.253509 22 H 2.247344 3.746342 4.003261 3.322061 3.670105 23 H 1.067416 3.746260 4.003273 2.067703 4.474360 21 22 23 21 H 0.000000 22 H 4.473078 0.000000 23 H 3.669302 2.905444 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8701718 0.9379855 0.8750342 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 372.7657118747 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_TS_IRC.chk" B after Tr= 0.000451 0.000000 0.000477 Rot= 1.000000 0.000000 -0.000178 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.444292015143E-01 A.U. after 11 cycles NFock= 10 Conv=0.36D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.03D-03 Max=4.06D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.19D-04 Max=6.44D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.75D-05 Max=1.36D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.47D-05 Max=1.83D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.19D-06 Max=2.77D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.85D-07 Max=6.31D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 58 RMS=1.06D-07 Max=9.96D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.95D-08 Max=1.81D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.33D-09 Max=3.29D-08 NDo= 72 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 0.000061487 0.000100054 -0.000087387 2 6 0.006318338 0.000591343 0.003569433 3 6 0.002205615 0.000014256 0.000929839 4 6 0.002204486 -0.000016585 0.000925476 5 6 0.006316329 -0.000591652 0.003570013 6 6 0.000061081 -0.000097694 -0.000088707 7 1 -0.000121637 -0.000005225 -0.000080637 8 1 0.001027427 0.000061319 0.000569722 9 1 -0.000263652 -0.000047165 0.000242101 10 1 -0.000264254 0.000047489 0.000241111 11 1 0.001027058 -0.000061596 0.000570045 12 1 -0.000121698 0.000005383 -0.000080890 13 6 -0.005033400 0.000032589 -0.003880433 14 8 -0.004464813 -0.000182183 -0.003236310 15 6 0.000324731 -0.000001824 0.003939679 16 6 -0.005033921 -0.000030065 -0.003879633 17 1 -0.000266448 -0.000000407 0.001053922 18 1 0.000813947 -0.000000074 0.000283192 19 8 -0.004469581 0.000182743 -0.003238402 20 1 0.000182435 -0.000010216 -0.000412220 21 1 0.000182058 0.000009261 -0.000411388 22 1 -0.000342846 0.000006115 -0.000249406 23 1 -0.000342742 -0.000005866 -0.000249118 ------------------------------------------------------------------- Cartesian Forces: Max 0.006318338 RMS 0.002016614 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 = 0.000000173 at pt 70 Maximum DWI gradient std dev = 0.005990197 at pt 72 Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27389 NET REACTION COORDINATE UP TO THIS POINT = 3.54624 # 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 0.835584 0.731006 1.435972 2 6 0 1.349924 1.417668 0.402745 3 6 0 2.141453 0.771535 -0.697810 4 6 0 2.141778 -0.772269 -0.696983 5 6 0 1.349343 -1.417612 0.403377 6 6 0 0.835111 -0.730295 1.436221 7 1 0 0.331088 1.226107 2.262924 8 1 0 1.259749 2.500015 0.331507 9 1 0 1.799987 1.145411 -1.683156 10 1 0 1.801621 -1.147315 -1.682328 11 1 0 1.258520 -2.499922 0.332432 12 1 0 0.330021 -1.224793 2.263168 13 6 0 -0.874017 -0.672871 -1.053836 14 8 0 -1.820963 -1.163878 -0.137483 15 6 0 -2.579900 -0.000129 0.300920 16 6 0 -0.874100 0.673130 -1.053662 17 1 0 -3.547524 -0.000077 -0.222115 18 1 0 -2.615704 -0.000303 1.395053 19 8 0 -1.821024 1.163793 -0.137107 20 1 0 3.191795 -1.127431 -0.597681 21 1 0 3.191429 1.127240 -0.600136 22 1 0 -0.349454 -1.452311 -1.560471 23 1 0 -0.349680 1.452775 -1.560136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342985 0.000000 3 C 2.501992 1.501741 0.000000 4 C 2.918129 2.575317 1.543804 0.000000 5 C 2.438598 2.835280 2.575348 1.501737 0.000000 6 C 1.461301 2.438616 2.918238 2.501939 1.342984 7 H 1.087884 2.129552 3.500001 4.004142 3.388806 8 H 2.128180 1.088431 2.196483 3.541695 3.919310 9 H 3.291012 2.151200 1.107831 2.183312 3.335534 10 H 3.766313 3.336270 2.183289 1.107823 2.151228 11 H 3.440286 3.919286 3.541666 2.196503 1.088428 12 H 2.182887 3.388801 4.004248 3.499963 2.129558 13 C 3.330578 3.381995 3.362458 3.038461 2.760695 14 O 3.622649 4.124408 4.445282 4.021158 3.226104 15 C 3.672660 4.178999 4.887137 4.887357 4.178362 16 C 3.020703 2.760750 3.038071 3.363319 3.381991 17 H 4.742929 5.136677 5.760741 5.761071 5.136141 18 H 3.528154 4.326837 5.254174 5.254158 4.325942 19 O 3.117603 3.226577 4.021129 4.445852 4.123955 20 H 3.625088 3.297100 2.172399 1.112896 2.116827 21 H 3.138907 2.116898 1.112886 2.172390 3.297968 22 H 3.892282 3.870256 3.448811 2.722922 2.596885 23 H 3.301888 2.596688 2.722763 3.450104 3.870553 6 7 8 9 10 6 C 0.000000 7 H 2.182885 0.000000 8 H 3.440292 2.493115 0.000000 9 H 3.765603 4.211380 2.487102 0.000000 10 H 3.291412 4.833282 4.201449 2.292727 0.000000 11 H 2.128192 4.297699 4.999937 4.200503 2.486717 12 H 1.087881 2.450900 4.297662 4.832405 4.211716 13 C 3.020728 4.007405 4.066858 3.294311 2.789110 14 O 3.117573 4.013141 4.809869 4.564339 3.938265 15 C 3.672104 3.718463 4.581982 4.942897 4.944394 16 C 3.330243 3.571835 3.132014 2.787481 3.296774 17 H 4.742445 4.766821 5.446727 5.660623 5.662307 18 H 3.527421 3.307697 4.733059 5.503304 5.504422 19 O 3.621875 3.224224 3.390612 3.937299 4.566452 20 H 3.138222 4.680368 4.213615 2.877706 1.763360 21 H 3.626212 4.048263 2.546342 1.763342 2.876857 22 H 3.302221 4.717564 4.667976 3.373915 2.176004 23 H 3.892002 3.889809 2.695420 2.175011 3.376906 11 12 13 14 15 11 H 0.000000 12 H 2.493152 0.000000 13 C 3.131704 3.571673 0.000000 14 O 3.389550 3.223906 1.406235 0.000000 15 C 4.580767 3.717238 2.279909 1.456879 0.000000 16 C 4.066642 4.006667 1.346000 2.260648 2.279896 17 H 5.445622 4.765702 2.879592 2.083892 1.099937 18 H 4.731476 3.306099 3.079428 2.081871 1.094718 19 O 4.809040 4.011690 2.260652 2.327671 1.456872 20 H 2.546841 4.047677 4.116495 5.033970 5.949014 21 H 4.214513 4.681690 4.469238 5.530582 5.949042 22 H 2.695580 3.890202 1.067414 2.067227 3.247846 23 H 4.668183 4.716887 2.247140 3.321970 3.247821 16 17 18 19 20 16 C 0.000000 17 H 2.879561 0.000000 18 H 3.079432 1.866420 0.000000 19 O 1.406232 2.083896 2.081862 0.000000 20 H 4.470060 6.843274 6.242472 5.530840 0.000000 21 H 4.115875 6.843042 6.242989 5.033926 2.254672 22 H 2.247133 3.758701 3.997417 3.321970 3.684149 23 H 1.067417 3.758628 3.997429 2.067214 4.486182 21 22 23 21 H 0.000000 22 H 4.484883 0.000000 23 H 3.683344 2.905086 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8651717 0.9316838 0.8702203 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 372.3163109353 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_TS_IRC.chk" B after Tr= 0.000478 0.000000 0.000501 Rot= 1.000000 0.000000 -0.000178 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.457900833588E-01 A.U. after 11 cycles NFock= 10 Conv=0.32D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.02D-03 Max=4.04D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.17D-04 Max=6.39D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.56D-05 Max=1.33D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.42D-05 Max=1.75D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.12D-06 Max=2.59D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.61D-07 Max=6.05D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.02D-07 Max=9.57D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.90D-08 Max=1.79D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.20D-09 Max=3.19D-08 NDo= 72 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 0.000234296 0.000079568 -0.000041380 2 6 0.005559784 0.000412717 0.003110573 3 6 0.002144252 0.000009735 0.000909035 4 6 0.002143156 -0.000011796 0.000905372 5 6 0.005557768 -0.000412968 0.003110863 6 6 0.000233970 -0.000077525 -0.000042478 7 1 -0.000085439 -0.000002657 -0.000066607 8 1 0.000892460 0.000033878 0.000496152 9 1 -0.000197959 -0.000039952 0.000222254 10 1 -0.000198472 0.000040219 0.000221426 11 1 0.000892108 -0.000034117 0.000496401 12 1 -0.000085463 0.000002791 -0.000066802 13 6 -0.004556007 0.000026132 -0.003412125 14 8 -0.004295162 -0.000177670 -0.003073182 15 6 0.000374798 -0.000001654 0.003633644 16 6 -0.004556516 -0.000023853 -0.003411421 17 1 -0.000217278 -0.000000377 0.001000969 18 1 0.000775998 -0.000000056 0.000228780 19 8 -0.004299592 0.000178167 -0.003075061 20 1 0.000169506 -0.000010197 -0.000335269 21 1 0.000169214 0.000009379 -0.000334575 22 1 -0.000327752 0.000006380 -0.000238414 23 1 -0.000327672 -0.000006146 -0.000238155 ------------------------------------------------------------------- Cartesian Forces: Max 0.005559784 RMS 0.001830122 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 = 0.000000170 at pt 70 Maximum DWI gradient std dev = 0.006742819 at pt 72 Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27389 NET REACTION COORDINATE UP TO THIS POINT = 3.82013 # 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 0.836367 0.731102 1.436048 2 6 0 1.364025 1.418593 0.410469 3 6 0 2.147105 0.771500 -0.695352 4 6 0 2.147428 -0.772238 -0.694534 5 6 0 1.363438 -1.418538 0.411102 6 6 0 0.835893 -0.730385 1.436294 7 1 0 0.328743 1.226084 2.261178 8 1 0 1.286252 2.502374 0.346087 9 1 0 1.794279 1.144505 -1.677277 10 1 0 1.795899 -1.146403 -1.676474 11 1 0 1.285011 -2.502287 0.347019 12 1 0 0.327675 -1.224766 2.261417 13 6 0 -0.885712 -0.672800 -1.062496 14 8 0 -1.829397 -1.164296 -0.143560 15 6 0 -2.578752 -0.000133 0.310274 16 6 0 -0.885797 0.673065 -1.062320 17 1 0 -3.556925 -0.000089 -0.192429 18 1 0 -2.591703 -0.000305 1.405147 19 8 0 -1.829467 1.164212 -0.143188 20 1 0 3.198082 -1.128037 -0.607199 21 1 0 3.197705 1.127822 -0.609635 22 1 0 -0.359590 -1.452100 -1.567741 23 1 0 -0.359814 1.452570 -1.567398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342714 0.000000 3 C 2.502505 1.501594 0.000000 4 C 2.918611 2.575751 1.543738 0.000000 5 C 2.439113 2.837132 2.575780 1.501590 0.000000 6 C 1.461487 2.439129 2.918707 2.502459 1.342713 7 H 1.087902 2.129318 3.500594 4.004640 3.389307 8 H 2.127867 1.088473 2.195811 3.542259 3.922211 9 H 3.283487 2.149168 1.108060 2.182751 3.334088 10 H 3.759458 3.334824 2.182728 1.108052 2.149198 11 H 3.441231 3.922190 3.542235 2.195829 1.088471 12 H 2.182984 3.389303 4.004733 3.500561 2.129324 13 C 3.343534 3.406591 3.379169 3.056996 2.790393 14 O 3.632353 4.144418 4.456944 4.033908 3.250613 15 C 3.669483 4.191456 4.892895 4.893113 4.190811 16 C 3.034973 2.790451 3.056608 3.380032 3.406586 17 H 4.742108 5.156732 5.777910 5.778232 5.156183 18 H 3.505364 4.318616 5.240619 5.240601 4.317714 19 O 3.128616 3.251097 4.033886 4.457523 4.143969 20 H 3.634412 3.299203 2.172685 1.112697 2.118312 21 H 3.149305 2.118382 1.112687 2.172675 3.300059 22 H 3.901209 3.889092 3.462511 2.740409 2.624075 23 H 3.312409 2.623877 2.740250 3.463802 3.889386 6 7 8 9 10 6 C 0.000000 7 H 2.182981 0.000000 8 H 3.441236 2.492652 0.000000 9 H 3.758729 4.203080 2.489156 0.000000 10 H 3.283901 4.825594 4.202864 2.290909 0.000000 11 H 2.127878 4.298745 5.004661 4.201931 2.488766 12 H 1.087900 2.450850 4.298712 4.824695 4.203428 13 C 3.034995 4.015903 4.096738 3.295892 2.791470 14 O 3.128576 4.019235 4.836475 4.562222 3.936104 15 C 3.668922 3.709873 4.604572 4.938011 4.939501 16 C 3.343196 3.581421 3.169823 2.789845 3.298354 17 H 4.741616 4.756270 5.478018 5.670119 5.671785 18 H 3.504626 3.281131 4.735351 5.481676 5.482790 19 O 3.631584 3.231513 3.426043 3.935143 4.564338 20 H 3.148639 4.690691 4.212331 2.877530 1.763464 21 H 3.635508 4.059824 2.540955 1.763446 2.876683 22 H 3.312745 4.723039 4.691417 3.375427 2.179772 23 H 3.900920 3.896589 2.733688 2.178783 3.378411 11 12 13 14 15 11 H 0.000000 12 H 2.492684 0.000000 13 C 3.169511 3.581253 0.000000 14 O 3.424971 3.231181 1.405899 0.000000 15 C 4.603345 3.708638 2.281088 1.456974 0.000000 16 C 4.096524 4.015159 1.345864 2.260618 2.281076 17 H 5.476892 4.755135 2.888760 2.083775 1.099788 18 H 4.733758 3.279523 3.074397 2.081942 1.094950 19 O 4.835648 4.017786 2.260622 2.328508 1.456968 20 H 2.541444 4.059255 4.134236 5.048942 5.956990 21 H 4.213226 4.691980 4.485713 5.544617 5.957010 22 H 2.733846 3.896982 1.067420 2.066749 3.249588 23 H 4.691625 4.722351 2.246930 3.321893 3.249567 16 17 18 19 20 16 C 0.000000 17 H 2.888732 0.000000 18 H 3.074401 1.866522 0.000000 19 O 1.405896 2.083779 2.081933 0.000000 20 H 4.486554 6.861080 6.232409 5.544903 0.000000 21 H 4.133608 6.860851 6.232918 5.048896 2.255860 22 H 2.246924 3.771308 3.991002 3.321893 3.699282 23 H 1.067422 3.771243 3.991015 2.066738 4.498904 21 22 23 21 H 0.000000 22 H 4.497589 0.000000 23 H 3.698475 2.904670 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8603995 0.9252806 0.8653200 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 371.8649933059 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_TS_IRC.chk" B after Tr= 0.000505 0.000000 0.000523 Rot= 1.000000 0.000000 -0.000176 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.470170750894E-01 A.U. after 11 cycles NFock= 10 Conv=0.30D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.02D-03 Max=4.03D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.16D-04 Max=6.33D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.36D-05 Max=1.30D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.38D-05 Max=1.68D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.06D-06 Max=2.42D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.43D-07 Max=5.78D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=9.83D-08 Max=9.18D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.85D-08 Max=1.77D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.07D-09 Max=3.14D-08 NDo= 72 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 0.000387934 0.000063708 0.000003145 2 6 0.004866736 0.000284215 0.002693222 3 6 0.002071671 0.000007054 0.000888374 4 6 0.002070634 -0.000008858 0.000885359 5 6 0.004864749 -0.000284431 0.002693305 6 6 0.000387623 -0.000061960 0.000002237 7 1 -0.000054413 -0.000001302 -0.000053582 8 1 0.000767302 0.000014701 0.000427127 9 1 -0.000139577 -0.000033570 0.000201421 10 1 -0.000140006 0.000033787 0.000200737 11 1 0.000766970 -0.000014905 0.000427312 12 1 -0.000054420 0.000001418 -0.000053731 13 6 -0.004125326 0.000021392 -0.003003526 14 8 -0.004103508 -0.000162546 -0.002885441 15 6 0.000408011 -0.000001484 0.003326468 16 6 -0.004125824 -0.000019332 -0.003002913 17 1 -0.000168930 -0.000000347 0.000943456 18 1 0.000732313 -0.000000039 0.000175476 19 8 -0.004107606 0.000162974 -0.002887094 20 1 0.000159100 -0.000009587 -0.000265693 21 1 0.000158880 0.000008896 -0.000265129 22 1 -0.000311182 0.000006127 -0.000225379 23 1 -0.000311130 -0.000005908 -0.000225152 ------------------------------------------------------------------- Cartesian Forces: Max 0.004866736 RMS 0.001658825 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 = 0.000000166 at pt 70 Maximum DWI gradient std dev = 0.007625002 at pt 72 Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27389 NET REACTION COORDINATE UP TO THIS POINT = 4.09402 # 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 0.837669 0.731174 1.436252 2 6 0 1.377706 1.419297 0.417866 3 6 0 2.153161 0.771463 -0.692690 4 6 0 2.153480 -0.772206 -0.691880 5 6 0 1.377114 -1.419243 0.418499 6 6 0 0.837194 -0.730453 1.436495 7 1 0 0.327173 1.226087 2.259666 8 1 0 1.311463 2.504245 0.359948 9 1 0 1.789925 1.143671 -1.671351 10 1 0 1.791532 -1.145564 -1.670572 11 1 0 1.310209 -2.504165 0.360887 12 1 0 0.326105 -1.224764 2.259900 13 6 0 -0.897481 -0.672739 -1.070975 14 8 0 -1.838305 -1.164725 -0.149875 15 6 0 -2.577397 -0.000137 0.319743 16 6 0 -0.897567 0.673010 -1.070797 17 1 0 -3.566050 -0.000101 -0.161654 18 1 0 -2.566633 -0.000307 1.414882 19 8 0 -1.838383 1.164643 -0.149506 20 1 0 3.204571 -1.128636 -0.615457 21 1 0 3.204186 1.128398 -0.617877 22 1 0 -0.370259 -1.451874 -1.575340 23 1 0 -0.370481 1.452353 -1.574990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342484 0.000000 3 C 2.502906 1.501451 0.000000 4 C 2.918983 2.576053 1.543669 0.000000 5 C 2.439491 2.838541 2.576079 1.501448 0.000000 6 C 1.461628 2.439505 2.919067 2.502866 1.342483 7 H 1.087913 2.129126 3.501046 4.005022 3.389696 8 H 2.127602 1.088510 2.195231 3.542664 3.924474 9 H 3.276300 2.147259 1.108267 2.182228 3.332629 10 H 3.752913 3.333367 2.182205 1.108260 2.147291 11 H 3.441966 3.924457 3.542644 2.195246 1.088508 12 H 2.183069 3.389693 4.005103 3.501017 2.129131 13 C 3.356770 3.430706 3.396357 3.076032 2.819501 14 O 3.642948 4.164400 4.469371 4.047492 3.275171 15 C 3.666617 4.203244 4.898833 4.899048 4.202591 16 C 3.049545 2.819562 3.075647 3.397222 3.430699 17 H 4.741393 5.176027 5.795402 5.795715 5.175462 18 H 3.482067 4.308959 5.226275 5.226256 4.308050 19 O 3.140665 3.275667 4.047477 4.469959 4.163955 20 H 3.642888 3.301084 2.172971 1.112508 2.119697 21 H 3.158739 2.119767 1.112498 2.172960 3.301930 22 H 3.910816 3.907925 3.477060 2.758932 2.651372 23 H 3.323748 2.651175 2.758774 3.478351 3.908216 6 7 8 9 10 6 C 0.000000 7 H 2.183067 0.000000 8 H 3.441970 2.492277 0.000000 9 H 3.752166 4.195156 2.491237 0.000000 10 H 3.276728 4.818282 4.204115 2.289236 0.000000 11 H 2.127612 4.299593 5.008410 4.203192 2.490841 12 H 1.087911 2.450851 4.299565 4.817363 4.195516 13 C 3.049563 4.024734 4.125555 3.298780 2.795330 14 O 3.140614 4.026309 4.862335 4.561538 3.935555 15 C 3.666050 3.701817 4.625665 4.934192 4.935675 16 C 3.356429 3.591360 3.206286 2.793707 3.301241 17 H 4.740892 4.745894 5.507626 5.681009 5.682658 18 H 3.481324 3.254507 4.735535 5.460139 5.461249 19 O 3.642184 3.239988 3.460579 3.934599 4.563658 20 H 3.158090 4.700050 4.211069 2.877415 1.763585 21 H 3.643957 4.070258 2.536040 1.763569 2.876571 22 H 3.324085 4.729182 4.714277 3.378234 2.185459 23 H 3.910520 3.904165 2.771173 2.184473 3.381213 11 12 13 14 15 11 H 0.000000 12 H 2.492304 0.000000 13 C 3.205970 3.591187 0.000000 14 O 3.459497 3.239644 1.405569 0.000000 15 C 4.624427 3.700573 2.282237 1.457073 0.000000 16 C 4.125340 4.023986 1.345749 2.260609 2.282226 17 H 5.506477 4.744744 2.898373 2.083649 1.099627 18 H 4.733933 3.252889 3.068830 2.082018 1.095192 19 O 4.861510 4.024862 2.260613 2.329368 1.457068 20 H 2.536520 4.069703 4.152369 5.064451 5.964835 21 H 4.211964 4.701311 4.502562 5.559150 5.964849 22 H 2.771328 3.904558 1.067427 2.066293 3.251206 23 H 4.714485 4.728485 2.246725 3.321830 3.251187 16 17 18 19 20 16 C 0.000000 17 H 2.898348 0.000000 18 H 3.068833 1.866628 0.000000 19 O 1.405566 2.083652 2.082010 0.000000 20 H 4.503420 6.879014 6.221109 5.559462 0.000000 21 H 4.151734 6.878789 6.221610 5.064404 2.257035 22 H 2.246720 3.784077 3.984036 3.321830 3.715543 23 H 1.067430 3.784019 3.984048 2.066281 4.512560 21 22 23 21 H 0.000000 22 H 4.511230 0.000000 23 H 3.714735 2.904227 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8558289 0.9187802 0.8603310 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 371.4111711378 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_TS_IRC.chk" B after Tr= 0.000531 0.000000 0.000543 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=911009. 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) = -0.481214285243E-01 A.U. after 11 cycles NFock= 10 Conv=0.28D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.01D-03 Max=4.01D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.14D-04 Max=6.27D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.16D-05 Max=1.27D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.34D-05 Max=1.62D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.00D-06 Max=2.29D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.27D-07 Max=5.53D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=9.53D-08 Max=8.79D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.80D-08 Max=1.75D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.94D-09 Max=3.09D-08 NDo= 72 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 0.000519206 0.000051044 0.000046867 2 6 0.004237848 0.000192864 0.002316063 3 6 0.001990788 0.000005284 0.000865340 4 6 0.001989842 -0.000006855 0.000862920 5 6 0.004235913 -0.000193056 0.002315996 6 6 0.000518874 -0.000049563 0.000046118 7 1 -0.000028106 -0.000000660 -0.000041522 8 1 0.000652990 0.000002179 0.000363340 9 1 -0.000088631 -0.000027936 0.000180153 10 1 -0.000088975 0.000028104 0.000179594 11 1 0.000652677 -0.000002353 0.000363472 12 1 -0.000028110 0.000000761 -0.000041637 13 6 -0.003737578 0.000017861 -0.002648132 14 8 -0.003892090 -0.000139706 -0.002678134 15 6 0.000424942 -0.000001325 0.003020566 16 6 -0.003738074 -0.000015993 -0.002647601 17 1 -0.000122445 -0.000000317 0.000881834 18 1 0.000683561 -0.000000025 0.000124382 19 8 -0.003895859 0.000140063 -0.002679565 20 1 0.000150678 -0.000008702 -0.000203904 21 1 0.000150514 0.000008124 -0.000203462 22 1 -0.000293996 0.000005557 -0.000211443 23 1 -0.000293970 -0.000005350 -0.000211248 ------------------------------------------------------------------- Cartesian Forces: Max 0.004237848 RMS 0.001501336 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 = 0.000000160 at pt 70 Maximum DWI gradient std dev = 0.008656830 at pt 72 Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27389 NET REACTION COORDINATE UP TO THIS POINT = 4.36792 # 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 0.839521 0.731230 1.436607 2 6 0 1.390935 1.419827 0.424916 3 6 0 2.159627 0.771427 -0.689816 4 6 0 2.159943 -0.772175 -0.689013 5 6 0 1.390336 -1.419773 0.425549 6 6 0 0.839045 -0.730504 1.436848 7 1 0 0.326398 1.226100 2.258420 8 1 0 1.335243 2.505702 0.372991 9 1 0 1.787002 1.142904 -1.665430 10 1 0 1.788597 -1.144792 -1.664672 11 1 0 1.333977 -2.505627 0.373934 12 1 0 0.325330 -1.224774 2.258650 13 6 0 -0.909352 -0.672687 -1.079306 14 8 0 -1.847658 -1.165149 -0.156374 15 6 0 -2.575857 -0.000142 0.329264 16 6 0 -0.909440 0.672963 -1.079127 17 1 0 -3.574804 -0.000113 -0.129977 18 1 0 -2.540671 -0.000309 1.424140 19 8 0 -1.847746 1.165067 -0.156009 20 1 0 3.211306 -1.129213 -0.622377 21 1 0 3.210914 1.128954 -0.624783 22 1 0 -0.381455 -1.451648 -1.583248 23 1 0 -0.381677 1.452134 -1.582891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342290 0.000000 3 C 2.503192 1.501312 0.000000 4 C 2.919246 2.576254 1.543602 0.000000 5 C 2.439764 2.839601 2.576277 1.501309 0.000000 6 C 1.461734 2.439777 2.919320 2.503157 1.342289 7 H 1.087920 2.128968 3.501364 4.005291 3.389989 8 H 2.127386 1.088541 2.194738 3.542945 3.926213 9 H 3.269530 2.145484 1.108453 2.181743 3.331194 10 H 3.746750 3.331934 2.181720 1.108446 2.145519 11 H 3.442528 3.926198 3.542929 2.194751 1.088540 12 H 2.183139 3.389986 4.005361 3.501338 2.128972 13 C 3.370364 3.454362 3.414059 3.095610 2.848034 14 O 3.654418 4.184314 4.482546 4.061896 3.299709 15 C 3.664140 4.214368 4.904962 4.905173 4.213705 16 C 3.064502 2.848100 3.095227 3.414927 3.454355 17 H 4.740814 5.194488 5.813123 5.813427 5.193907 18 H 3.458468 4.297995 5.211256 5.211235 4.297078 19 O 3.153735 3.300217 4.061889 4.483143 4.183872 20 H 3.650483 3.302753 2.173249 1.112331 2.120968 21 H 3.167178 2.121037 1.112322 2.173237 3.303591 22 H 3.921130 3.926762 3.492475 2.778497 2.678717 23 H 3.335925 2.678523 2.778340 3.493766 3.927049 6 7 8 9 10 6 C 0.000000 7 H 2.183137 0.000000 8 H 3.442532 2.491986 0.000000 9 H 3.745985 4.187706 2.493283 0.000000 10 H 3.269971 4.811425 4.205200 2.287697 0.000000 11 H 2.127394 4.300266 5.011329 4.204286 2.492883 12 H 1.087918 2.450874 4.300242 4.810487 4.188079 13 C 3.064517 4.033966 4.153255 3.303065 2.800798 14 O 3.153672 4.034330 4.887354 4.562358 3.936715 15 C 3.663567 3.694373 4.645198 4.931520 4.932997 16 C 3.370022 3.601732 3.241323 2.799177 3.305526 17 H 4.740304 4.735759 5.535400 5.693247 5.694880 18 H 3.457720 3.228031 4.733679 5.438854 5.439960 19 O 3.653659 3.249629 3.494075 3.935763 4.564483 20 H 3.166543 4.708417 4.209866 2.877346 1.763724 21 H 3.651529 4.079550 2.531625 1.763709 2.876505 22 H 3.336263 4.736011 4.736511 3.382404 2.193152 23 H 3.920828 3.912560 2.807720 2.192169 3.385381 11 12 13 14 15 11 H 0.000000 12 H 2.492009 0.000000 13 C 3.241003 3.601554 0.000000 14 O 3.492980 3.249273 1.405254 0.000000 15 C 4.643948 3.693120 2.283336 1.457175 0.000000 16 C 4.153040 4.033214 1.345650 2.260615 2.283327 17 H 5.534226 4.734594 2.908301 2.083516 1.099454 18 H 4.732066 3.226404 3.062766 2.082101 1.095441 19 O 4.886532 4.032886 2.260619 2.330216 1.457171 20 H 2.532097 4.079008 4.170975 5.080509 5.972577 21 H 4.210761 4.709651 4.519856 5.574179 5.972586 22 H 2.807871 3.912952 1.067433 2.065866 3.252687 23 H 4.736719 4.735306 2.246531 3.321779 3.252670 16 17 18 19 20 16 C 0.000000 17 H 2.908279 0.000000 18 H 3.062769 1.866738 0.000000 19 O 1.405251 2.083519 2.082094 0.000000 20 H 4.520731 6.897001 6.208696 5.574516 0.000000 21 H 4.170333 6.896782 6.209191 5.080462 2.258169 22 H 2.246526 3.796897 3.976554 3.321779 3.732985 23 H 1.067436 3.796846 3.976566 2.065855 4.527192 21 22 23 21 H 0.000000 22 H 4.525846 0.000000 23 H 3.732175 2.903782 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8514346 0.9121869 0.8552526 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 370.9542670899 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_TS_IRC.chk" B after Tr= 0.000557 0.000000 0.000558 Rot= 1.000000 0.000000 -0.000168 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.491136866825E-01 A.U. after 11 cycles NFock= 10 Conv=0.29D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.01D-03 Max=4.00D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.13D-04 Max=6.19D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.96D-05 Max=1.25D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.30D-05 Max=1.57D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.95D-06 Max=2.21D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.12D-07 Max=5.29D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=9.25D-08 Max=8.43D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.76D-08 Max=1.72D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.81D-09 Max=3.03D-08 NDo= 72 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 0.000626211 0.000040636 0.000089243 2 6 0.003671662 0.000128662 0.001977917 3 6 0.001903423 0.000003880 0.000838298 4 6 0.001902603 -0.000005247 0.000836416 5 6 0.003669797 -0.000128838 0.001977744 6 6 0.000625827 -0.000039392 0.000088616 7 1 -0.000006199 -0.000000403 -0.000030500 8 1 0.000550100 -0.000005170 0.000305278 9 1 -0.000045112 -0.000022967 0.000159031 10 1 -0.000045374 0.000023088 0.000158580 11 1 0.000549803 0.000005023 0.000305365 12 1 -0.000006211 0.000000492 -0.000030592 13 6 -0.003388847 0.000015180 -0.002339633 14 8 -0.003663436 -0.000112080 -0.002456454 15 6 0.000426536 -0.000001174 0.002718533 16 6 -0.003389347 -0.000013477 -0.002339178 17 1 -0.000078888 -0.000000288 0.000816664 18 1 0.000630547 -0.000000012 0.000076628 19 8 -0.003666884 0.000112367 -0.002457667 20 1 0.000143659 -0.000007725 -0.000150077 21 1 0.000143536 0.000007250 -0.000149750 22 1 -0.000276702 0.000004827 -0.000197314 23 1 -0.000276703 -0.000004631 -0.000197151 ------------------------------------------------------------------- Cartesian Forces: Max 0.003671662 RMS 0.001356428 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 = 0.000000155 at pt 70 Maximum DWI gradient std dev = 0.009845279 at pt 72 Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27389 NET REACTION COORDINATE UP TO THIS POINT = 4.64181 # OF POINTS ALONG THE PATH = 57 # 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 0.841947 0.731271 1.437135 2 6 0 1.403686 1.420220 0.431601 3 6 0 2.166508 0.771393 -0.686727 4 6 0 2.166821 -0.772146 -0.685930 5 6 0 1.403080 -1.420167 0.432233 6 6 0 0.841469 -0.730541 1.437374 7 1 0 0.326429 1.226115 2.257468 8 1 0 1.357491 2.506812 0.385133 9 1 0 1.785563 1.142201 -1.659565 10 1 0 1.787150 -1.144086 -1.658826 11 1 0 1.356211 -2.506743 0.386080 12 1 0 0.325359 -1.224785 2.257694 13 6 0 -0.921357 -0.672641 -1.087525 14 8 0 -1.857419 -1.165550 -0.162998 15 6 0 -2.574162 -0.000146 0.338765 16 6 0 -0.921446 0.672924 -1.087344 17 1 0 -3.583102 -0.000125 -0.097624 18 1 0 -2.514035 -0.000310 1.432808 19 8 0 -1.857516 1.165470 -0.162635 20 1 0 3.218329 -1.129758 -0.627907 21 1 0 3.217931 1.129479 -0.630302 22 1 0 -0.393186 -1.451429 -1.591456 23 1 0 -0.393408 1.451923 -1.591092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342125 0.000000 3 C 2.503370 1.501176 0.000000 4 C 2.919411 2.576377 1.543539 0.000000 5 C 2.439956 2.840386 2.576398 1.501173 0.000000 6 C 1.461812 2.439967 2.919475 2.503339 1.342124 7 H 1.087923 2.128838 3.501563 4.005457 3.390202 8 H 2.127214 1.088566 2.194327 3.543128 3.927526 9 H 3.263254 2.143852 1.108617 2.181295 3.329811 10 H 3.741035 3.330554 2.181272 1.108610 2.143888 11 H 3.442952 3.927513 3.543116 2.194338 1.088565 12 H 2.183194 3.390199 4.005517 3.501541 2.128841 13 C 3.384394 3.477590 3.432314 3.115770 2.876016 14 O 3.666733 4.204112 4.496446 4.077098 3.324151 15 C 3.662129 4.224847 4.911299 4.911507 4.224174 16 C 3.079928 2.876088 3.115389 3.433184 3.477581 17 H 4.740410 5.212054 5.830977 5.831272 5.211457 18 H 3.434799 4.285891 5.195713 5.195690 4.284966 19 O 3.167790 3.324673 4.077098 4.497052 4.203673 20 H 3.657187 3.304220 2.173514 1.112170 2.122113 21 H 3.174613 2.122181 1.112160 2.173501 3.305051 22 H 3.932187 3.945614 3.508775 2.799114 2.706080 23 H 3.348970 2.705890 2.798959 3.510068 3.945899 6 7 8 9 10 6 C 0.000000 7 H 2.183191 0.000000 8 H 3.442956 2.491769 0.000000 9 H 3.740255 4.180821 2.495236 0.000000 10 H 3.263707 4.805093 4.206118 2.286287 0.000000 11 H 2.127221 4.300787 5.013555 4.205211 2.494831 12 H 1.087921 2.450900 4.300767 4.804138 4.181205 13 C 3.079939 4.043665 4.179808 3.308821 2.807962 14 O 3.167715 4.043255 4.911450 4.564729 3.939650 15 C 3.661551 3.687623 4.663141 4.930059 4.931532 16 C 3.384049 3.612614 3.274888 2.806343 3.311285 17 H 4.739890 4.725945 5.561228 5.706762 5.708380 18 H 3.434045 3.201939 4.729905 5.417993 5.419097 19 O 3.665979 3.260397 3.526403 3.938701 4.566861 20 H 3.173991 4.715783 4.208754 2.877313 1.763880 21 H 3.658214 4.087706 2.527724 1.763865 2.876473 22 H 3.349308 4.743554 4.758093 3.387994 2.202922 23 H 3.931880 3.921807 2.843221 2.201939 3.390971 11 12 13 14 15 11 H 0.000000 12 H 2.491789 0.000000 13 C 3.274562 3.612431 0.000000 14 O 3.525295 3.260028 1.404963 0.000000 15 C 4.661877 3.686361 2.284364 1.457276 0.000000 16 C 4.179592 4.042908 1.345566 2.260630 2.284356 17 H 5.560029 4.724763 2.918402 2.083380 1.099271 18 H 4.728282 3.200302 3.056261 2.082193 1.095694 19 O 4.910629 4.041813 2.260634 2.331020 1.457273 20 H 2.528189 4.087175 4.190131 5.097120 5.980253 21 H 4.209649 4.716996 4.537664 5.589697 5.980258 22 H 2.843366 3.922197 1.067436 2.065477 3.254017 23 H 4.758300 4.742842 2.246349 3.321739 3.254003 16 17 18 19 20 16 C 0.000000 17 H 2.918382 0.000000 18 H 3.056264 1.866850 0.000000 19 O 1.404960 2.083383 2.082187 0.000000 20 H 4.538555 6.914964 6.195336 5.590057 0.000000 21 H 4.189484 6.914753 6.195828 5.097074 2.259239 22 H 2.246344 3.809643 3.968617 3.321738 3.751658 23 H 1.067439 3.809598 3.968628 2.065467 4.542846 21 22 23 21 H 0.000000 22 H 4.541483 0.000000 23 H 3.750848 2.903352 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8471933 0.9055045 0.8500858 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 370.4937549373 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_TS_IRC.chk" B after Tr= 0.000581 0.000000 0.000568 Rot= 1.000000 0.000000 -0.000162 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.500036665177E-01 A.U. after 11 cycles NFock= 10 Conv=0.32D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.00D-03 Max=3.98D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.11D-04 Max=6.11D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.81D-05 Max=1.23D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.26D-05 Max=1.52D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.90D-06 Max=2.12D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.99D-07 Max=5.06D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=9.01D-08 Max=8.23D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.72D-08 Max=1.70D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.69D-09 Max=2.98D-08 NDo= 72 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 0.000708178 0.000031910 0.000128896 2 6 0.003166439 0.000084121 0.001677606 3 6 0.001810642 0.000002589 0.000806427 4 6 0.001809982 -0.000003783 0.000805033 5 6 0.003164651 -0.000084286 0.001677359 6 6 0.000707722 -0.000030870 0.000128353 7 1 0.000011581 -0.000000327 -0.000020642 8 1 0.000458868 -0.000008689 0.000253269 9 1 -0.000008886 -0.000018608 0.000138615 10 1 -0.000009065 0.000018683 0.000138256 11 1 0.000458587 0.000008565 0.000253319 12 1 0.000011553 0.000000406 -0.000020720 13 6 -0.003075150 0.000013093 -0.002072010 14 8 -0.003420401 -0.000082419 -0.002225634 15 6 0.000414008 -0.000001033 0.002423081 16 6 -0.003075660 -0.000011533 -0.002071629 17 1 -0.000039307 -0.000000259 0.000748641 18 1 0.000574209 -0.000000002 0.000033313 19 8 -0.003423543 0.000082638 -0.002226638 20 1 0.000137470 -0.000006756 -0.000104187 21 1 0.000137374 0.000006373 -0.000103970 22 1 -0.000259613 0.000004059 -0.000183435 23 1 -0.000259638 -0.000003874 -0.000183303 ------------------------------------------------------------------- Cartesian Forces: Max 0.003423543 RMS 0.001223009 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 = 0.000000150 at pt 70 Maximum DWI gradient std dev = 0.011178791 at pt 72 Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27389 NET REACTION COORDINATE UP TO THIS POINT = 4.91570 # OF POINTS ALONG THE PATH = 58 # 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 0.844955 0.731302 1.437858 2 6 0 1.415944 1.420506 0.437910 3 6 0 2.173804 0.771362 -0.683425 4 6 0 2.174114 -0.772120 -0.682634 5 6 0 1.415331 -1.420454 0.438541 6 6 0 0.844476 -0.730568 1.438095 7 1 0 0.327264 1.226126 2.256834 8 1 0 1.378145 2.507641 0.396318 9 1 0 1.785636 1.141559 -1.653801 10 1 0 1.787217 -1.143442 -1.653077 11 1 0 1.376851 -2.507576 0.397267 12 1 0 0.326193 -1.224792 2.257056 13 6 0 -0.933528 -0.672603 -1.095670 14 8 0 -1.867538 -1.165916 -0.169680 15 6 0 -2.572353 -0.000150 0.348168 16 6 0 -0.933619 0.672892 -1.095487 17 1 0 -3.590871 -0.000137 -0.064863 18 1 0 -2.486983 -0.000312 1.440785 19 8 0 -1.867644 1.165836 -0.169320 20 1 0 3.225671 -1.130262 -0.632026 21 1 0 3.225269 1.129967 -0.634414 22 1 0 -0.405463 -1.451224 -1.599966 23 1 0 -0.405687 1.451727 -1.599596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341986 0.000000 3 C 2.503455 1.501043 0.000000 4 C 2.919491 2.576441 1.543483 0.000000 5 C 2.440085 2.840960 2.576460 1.501041 0.000000 6 C 1.461870 2.440095 2.919547 2.503429 1.341985 7 H 1.087923 2.128730 3.501663 4.005535 3.390348 8 H 2.127082 1.088587 2.193987 3.543238 3.928498 9 H 3.257537 2.142367 1.108760 2.180882 3.328503 10 H 3.735827 3.329249 2.180860 1.108752 2.142406 11 H 3.443265 3.928487 3.543229 2.193997 1.088586 12 H 2.183232 3.390347 4.005587 3.501643 2.128732 13 C 3.398928 3.500427 3.451158 3.136549 2.903484 14 O 3.679841 4.223742 4.511033 4.093061 3.348425 15 C 3.660661 4.234717 4.917867 4.918073 4.234035 16 C 3.095897 2.903563 3.136171 3.452031 3.500415 17 H 4.740225 5.228690 5.848872 5.849158 5.228075 18 H 3.411316 4.272858 5.179834 5.179809 4.271925 19 O 3.182772 3.348960 4.093069 4.511649 4.223306 20 H 3.663012 3.305495 2.173763 1.112025 2.123125 21 H 3.181060 2.123193 1.112015 2.173749 3.306321 22 H 3.944026 3.964504 3.525982 2.820797 2.733450 23 H 3.362922 2.733266 2.820644 3.527278 3.964786 6 7 8 9 10 6 C 0.000000 7 H 2.183230 0.000000 8 H 3.443269 2.491616 0.000000 9 H 3.735031 4.174574 2.497041 0.000000 10 H 3.258001 4.799346 4.206872 2.285002 0.000000 11 H 2.127088 4.301181 5.015217 4.205969 2.496633 12 H 1.087921 2.450918 4.301163 4.798374 4.174968 13 C 3.095904 4.053893 4.205212 3.316104 2.816885 14 O 3.182685 4.053023 4.934555 4.568669 3.944389 15 C 3.660078 3.681649 4.679505 4.929853 4.931323 16 C 3.398582 3.624080 3.306969 2.815264 3.318572 17 H 4.739695 4.716544 5.585048 5.721453 5.723058 18 H 3.410557 3.176488 4.724400 5.397740 5.398844 19 O 3.679093 3.272229 3.557462 3.943441 4.570810 20 H 3.180448 4.722165 4.207753 2.877307 1.764050 21 H 3.664022 4.094752 2.524334 1.764037 2.876466 22 H 3.363258 4.751841 4.779018 3.395046 2.214812 23 H 3.943714 3.931942 2.877617 2.213829 3.398027 11 12 13 14 15 11 H 0.000000 12 H 2.491633 0.000000 13 C 3.306635 3.623891 0.000000 14 O 3.556338 3.271845 1.404703 0.000000 15 C 4.678227 3.680377 2.285303 1.457375 0.000000 16 C 4.204993 4.053132 1.345495 2.260650 2.285295 17 H 5.583823 4.715346 2.928523 2.083244 1.099079 18 H 4.722766 3.174840 3.049393 2.082292 1.095947 19 O 4.933733 4.051583 2.260653 2.331752 1.457371 20 H 2.524793 4.094229 4.209911 5.114276 5.987906 21 H 4.208650 4.723360 4.556051 5.605688 5.987909 22 H 2.877753 3.932329 1.067435 2.065135 3.255189 23 H 4.779224 4.751123 2.246182 3.321705 3.255177 16 17 18 19 20 16 C 0.000000 17 H 2.928505 0.000000 18 H 3.049396 1.866961 0.000000 19 O 1.404700 2.083246 2.082287 0.000000 20 H 4.556957 6.932828 6.181242 5.606070 0.000000 21 H 4.209258 6.932625 6.181731 5.114231 2.260230 22 H 2.246178 3.822175 3.960307 3.321705 3.771612 23 H 1.067438 3.822135 3.960319 2.065125 4.559564 21 22 23 21 H 0.000000 22 H 4.558184 0.000000 23 H 3.770801 2.902951 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8430836 0.8987375 0.8448325 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 370.0291793702 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_TS_IRC.chk" B after Tr= 0.000603 0.000000 0.000572 Rot= 1.000000 0.000000 -0.000155 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.508004470813E-01 A.U. after 11 cycles NFock= 10 Conv=0.31D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.00D-03 Max=3.97D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.09D-04 Max=6.03D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.75D-05 Max=1.21D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.22D-05 Max=1.48D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.85D-06 Max=2.04D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.90D-07 Max=4.87D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 51 RMS=8.79D-08 Max=8.04D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.68D-08 Max=1.67D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.57D-09 Max=2.92D-08 NDo= 72 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 0.000765333 0.000024550 0.000164040 2 6 0.002719999 0.000053731 0.001413808 3 6 0.001713099 0.000001354 0.000769566 4 6 0.001712627 -0.000002403 0.000768612 5 6 0.002718295 -0.000053886 0.001413509 6 6 0.000764797 -0.000023684 0.000163554 7 1 0.000025509 -0.000000316 -0.000012075 8 1 0.000379251 -0.000009567 0.000207494 9 1 0.000020304 -0.000014820 0.000119411 10 1 0.000020207 0.000014850 0.000119129 11 1 0.000378981 0.000009461 0.000207513 12 1 0.000025462 0.000000387 -0.000012147 13 6 -0.002792543 0.000011431 -0.001839638 14 8 -0.003166183 -0.000053145 -0.001990831 15 6 0.000388810 -0.000000908 0.002136963 16 6 -0.002793067 -0.000009992 -0.001839319 17 1 -0.000004669 -0.000000231 0.000678605 18 1 0.000515610 0.000000007 -0.000004570 19 8 -0.003169034 0.000053304 -0.001991646 20 1 0.000131588 -0.000005842 -0.000066032 21 1 0.000131507 0.000005541 -0.000065917 22 1 -0.000242918 0.000003336 -0.000170068 23 1 -0.000242964 -0.000003159 -0.000169963 ------------------------------------------------------------------- Cartesian Forces: Max 0.003169034 RMS 0.001100101 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 = 0.000000146 at pt 71 Maximum DWI gradient std dev = 0.012624568 at pt 72 Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27389 NET REACTION COORDINATE UP TO THIS POINT = 5.18959 # OF POINTS ALONG THE PATH = 59 # 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 0.848544 0.731324 1.438792 2 6 0 1.427709 1.420711 0.443843 3 6 0 2.181511 0.771335 -0.679919 4 6 0 2.181821 -0.772097 -0.679131 5 6 0 1.427088 -1.420659 0.444473 6 6 0 0.848062 -0.730587 1.439026 7 1 0 0.328890 1.226131 2.256532 8 1 0 1.397190 2.508247 0.406515 9 1 0 1.787213 1.140976 -1.648172 10 1 0 1.788791 -1.142859 -1.647462 11 1 0 1.395880 -2.508186 0.407465 12 1 0 0.327816 -1.224794 2.256751 13 6 0 -0.945899 -0.672570 -1.103777 14 8 0 -1.877957 -1.166234 -0.176349 15 6 0 -2.570482 -0.000154 0.357391 16 6 0 -0.945993 0.672865 -1.103593 17 1 0 -3.598059 -0.000149 -0.031995 18 1 0 -2.459808 -0.000313 1.447985 19 8 0 -1.878072 1.166155 -0.175992 20 1 0 3.233359 -1.130722 -0.634747 21 1 0 3.232952 1.130412 -0.637132 22 1 0 -0.418301 -1.451036 -1.608788 23 1 0 -0.418528 1.451549 -1.608413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341868 0.000000 3 C 2.503465 1.500916 0.000000 4 C 2.919503 2.576463 1.543432 0.000000 5 C 2.440168 2.841370 2.576480 1.500913 0.000000 6 C 1.461911 2.440177 2.919552 2.503442 1.341867 7 H 1.087921 2.128639 3.501684 4.005544 3.390442 8 H 2.126984 1.088604 2.193709 3.543293 3.929203 9 H 3.252424 2.141033 1.108882 2.180505 3.327285 10 H 3.731166 3.328037 2.180484 1.108875 2.141074 11 H 3.443493 3.929194 3.543286 2.193718 1.088604 12 H 2.183257 3.390441 4.005589 3.501666 2.128641 13 C 3.414031 3.522920 3.470621 3.157983 2.930492 14 O 3.693673 4.243153 4.526261 4.109735 3.372458 15 C 3.659812 4.244038 4.924697 4.924901 4.243346 16 C 3.112476 2.930579 3.157607 3.471498 3.522906 17 H 4.740311 5.244388 5.866722 5.867000 5.243756 18 H 3.388300 4.259155 5.163842 5.163815 4.258214 19 O 3.198600 3.373008 4.109750 4.526886 4.242720 20 H 3.667986 3.306590 2.173993 1.111897 2.124004 21 H 3.186555 2.124072 1.111888 2.173978 3.307413 22 H 3.956683 3.983463 3.544116 2.843564 2.760845 23 H 3.377818 2.760670 2.843413 3.545417 3.983745 6 7 8 9 10 6 C 0.000000 7 H 2.183255 0.000000 8 H 3.443496 2.491515 0.000000 9 H 3.730355 4.169013 2.498657 0.000000 10 H 3.252899 4.794226 4.207464 2.283836 0.000000 11 H 2.126989 4.301470 5.016433 4.206562 2.498244 12 H 1.087920 2.450925 4.301456 4.793237 4.169417 13 C 3.112477 4.064706 4.229497 3.324938 2.827595 14 O 3.198500 4.063558 4.956625 4.574161 3.950919 15 C 3.659222 3.676530 4.694348 4.930919 4.932390 16 C 3.413682 3.636190 3.337598 2.825970 3.327415 17 H 4.739771 4.707659 5.606858 5.737190 5.738787 18 H 3.387534 3.151945 4.717411 5.378282 5.379387 19 O 3.692928 3.285035 3.587181 3.949970 4.576315 20 H 3.185951 4.727599 4.206879 2.877322 1.764233 21 H 3.668985 4.100735 2.521438 1.764221 2.876479 22 H 3.378150 4.760906 4.799310 3.403582 2.228840 23 H 3.956369 3.943000 2.910907 2.227853 3.406573 11 12 13 14 15 11 H 0.000000 12 H 2.491529 0.000000 13 C 3.337255 3.635993 0.000000 14 O 3.586040 3.284636 1.404478 0.000000 15 C 4.693054 3.675247 2.286137 1.457468 0.000000 16 C 4.229274 4.063940 1.345435 2.260669 2.286131 17 H 5.605604 4.706443 2.938506 2.083109 1.098880 18 H 4.715766 3.150287 3.042259 2.082399 1.096195 19 O 4.955801 4.062119 2.260673 2.332389 1.457465 20 H 2.521892 4.100218 4.230377 5.131953 5.995589 21 H 4.207780 4.728780 4.575073 5.622125 5.995590 22 H 2.911030 3.943383 1.067429 2.064846 3.256194 23 H 4.799515 4.760182 2.246032 3.321676 3.256183 16 17 18 19 20 16 C 0.000000 17 H 2.938490 0.000000 18 H 3.042262 1.867071 0.000000 19 O 1.404475 2.083112 2.082393 0.000000 20 H 4.575995 6.950523 6.166664 5.622529 0.000000 21 H 4.229718 6.950328 6.167152 5.131909 2.261135 22 H 2.246027 3.834346 3.951735 3.321675 3.792886 23 H 1.067432 3.834310 3.951746 2.064836 4.577382 21 22 23 21 H 0.000000 22 H 4.575985 0.000000 23 H 3.792074 2.902585 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8390867 0.8918908 0.8394956 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 369.5601601956 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_TS_IRC.chk" B after Tr= 0.000622 0.000000 0.000570 Rot= 1.000000 0.000000 -0.000147 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.515123684629E-01 A.U. after 11 cycles NFock= 10 Conv=0.30D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.95D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.08D-04 Max=5.94D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.70D-05 Max=1.19D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.18D-05 Max=1.44D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.81D-06 Max=1.97D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.82D-07 Max=4.69D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=8.59D-08 Max=7.86D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 10 RMS=1.64D-08 Max=1.64D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.52D-09 Max=2.87D-08 NDo= 72 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 0.000798762 0.000018398 0.000192933 2 6 0.002329613 0.000033444 0.001184936 3 6 0.001611307 0.000000223 0.000728028 4 6 0.001611049 -0.000001150 0.000727468 5 6 0.002327982 -0.000033590 0.001184598 6 6 0.000798146 -0.000017681 0.000192481 7 1 0.000035884 -0.000000317 -0.000004901 8 1 0.000310938 -0.000008810 0.000167972 9 1 0.000042830 -0.000011568 0.000101831 10 1 0.000042817 0.000011554 0.000101613 11 1 0.000310678 0.000008720 0.000167965 12 1 0.000035816 0.000000382 -0.000004973 13 6 -0.002537215 0.000010078 -0.001637329 14 8 -0.002904304 -0.000026247 -0.001757039 15 6 0.000352642 -0.000000793 0.001862901 16 6 -0.002537754 -0.000008744 -0.001637069 17 1 0.000024214 -0.000000205 0.000607544 18 1 0.000455917 0.000000013 -0.000036213 19 8 -0.002906888 0.000026354 -0.001757679 20 1 0.000125579 -0.000005001 -0.000035247 21 1 0.000125502 0.000004773 -0.000035230 22 1 -0.000226726 0.000002711 -0.000157336 23 1 -0.000226790 -0.000002543 -0.000157254 ------------------------------------------------------------------- Cartesian Forces: Max 0.002906888 RMS 0.000986840 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 = 0.000000141 at pt 71 Maximum DWI gradient std dev = 0.014129560 at pt 36 Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27389 NET REACTION COORDINATE UP TO THIS POINT = 5.46348 # OF POINTS ALONG THE PATH = 60 # 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 0.852700 0.731340 1.439945 2 6 0 1.439000 1.420855 0.449409 3 6 0 2.189622 0.771310 -0.676219 4 6 0 2.189930 -0.772077 -0.675433 5 6 0 1.438370 -1.420804 0.450037 6 6 0 0.852214 -0.730599 1.440177 7 1 0 0.331277 1.226131 2.256565 8 1 0 1.414664 2.508680 0.415729 9 1 0 1.790252 1.140449 -1.642703 10 1 0 1.791832 -1.142335 -1.642005 11 1 0 1.413337 -2.508624 0.416678 12 1 0 0.330197 -1.224789 2.256778 13 6 0 -0.958506 -0.672542 -1.111885 14 8 0 -1.888609 -1.166498 -0.182933 15 6 0 -2.568611 -0.000158 0.366350 16 6 0 -0.958602 0.672844 -1.111700 17 1 0 -3.604638 -0.000161 0.000650 18 1 0 -2.432835 -0.000314 1.454345 19 8 0 -1.888734 1.166419 -0.182578 20 1 0 3.241406 -1.131135 -0.636115 21 1 0 3.240994 1.130813 -0.638503 22 1 0 -0.431722 -1.450867 -1.617941 23 1 0 -0.431953 1.451390 -1.617561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341768 0.000000 3 C 2.503420 1.500793 0.000000 4 C 2.919465 2.576454 1.543387 0.000000 5 C 2.440216 2.841659 2.576469 1.500790 0.000000 6 C 1.461940 2.440224 2.919507 2.503400 1.341767 7 H 1.087918 2.128563 3.501647 4.005501 3.390496 8 H 2.126913 1.088619 2.193483 3.543309 3.929706 9 H 3.247937 2.139845 1.108987 2.180163 3.326169 10 H 3.727070 3.326927 2.180142 1.108979 2.139888 11 H 3.443655 3.929698 3.543304 2.193490 1.088619 12 H 2.183270 3.390495 4.005539 3.501631 2.128564 13 C 3.429751 3.545134 3.490733 3.180101 2.957112 14 O 3.708139 4.262303 4.542070 4.127058 3.396191 15 C 3.659653 4.252895 4.931824 4.932026 4.252192 16 C 3.129718 2.957207 3.179726 3.491616 3.545118 17 H 4.740730 5.259178 5.884451 5.884723 5.258527 18 H 3.366045 4.245082 5.147991 5.147963 4.244132 19 O 3.215172 3.396756 4.127079 4.542705 4.261871 20 H 3.672160 3.307519 2.174202 1.111787 2.124752 21 H 3.191156 2.124820 1.111777 2.174187 3.308341 22 H 3.970194 4.002539 3.563195 2.867427 2.788312 23 H 3.393693 2.788147 2.867279 3.564503 4.002820 6 7 8 9 10 6 C 0.000000 7 H 2.183268 0.000000 8 H 3.443658 2.491453 0.000000 9 H 3.726243 4.164161 2.500053 0.000000 10 H 3.248423 4.789749 4.207902 2.282785 0.000000 11 H 2.126918 4.301678 5.017304 4.207000 2.499635 12 H 1.087917 2.450920 4.301666 4.788744 4.164575 13 C 3.129712 4.076144 4.252730 3.335322 2.840087 14 O 3.215059 4.074765 4.977644 4.581152 3.959182 15 C 3.659056 3.672335 4.707779 4.933250 4.934726 16 C 3.429400 3.648989 3.366857 2.838453 3.337812 17 H 4.740180 4.699401 5.626719 5.753819 5.755412 18 H 3.365273 3.128584 4.709248 5.359804 5.360915 19 O 3.707399 3.298701 3.615532 3.958229 4.583322 20 H 3.190557 4.732140 4.206141 2.877354 1.764427 21 H 3.673151 4.105722 2.519009 1.764416 2.876507 22 H 3.394019 4.770774 4.819022 3.413605 2.244987 23 H 3.969878 3.955011 2.943149 2.243995 3.416611 11 12 13 14 15 11 H 0.000000 12 H 2.491464 0.000000 13 C 3.366503 3.648784 0.000000 14 O 3.614371 3.298286 1.404293 0.000000 15 C 4.706468 3.671039 2.286858 1.457554 0.000000 16 C 4.252502 4.075373 1.345386 2.260686 2.286852 17 H 5.625437 4.698165 2.948194 2.082979 1.098676 18 H 4.707591 3.126913 3.034975 2.082509 1.096434 19 O 4.976818 4.073327 2.260689 2.332917 1.457552 20 H 2.519461 4.105209 4.251579 5.150114 6.003361 21 H 4.207046 4.733313 4.594777 5.638973 6.003360 22 H 2.943258 3.955387 1.067419 2.064615 3.257033 23 H 4.819226 4.770044 2.245897 3.321648 3.257023 16 17 18 19 20 16 C 0.000000 17 H 2.948180 0.000000 18 H 3.034978 1.867177 0.000000 19 O 1.404290 2.082981 2.082505 0.000000 20 H 4.595714 6.967990 6.151893 5.639396 0.000000 21 H 4.250913 6.967805 6.152381 5.150072 2.261950 22 H 2.245892 3.846008 3.943032 3.321647 3.815505 23 H 1.067421 3.845977 3.943041 2.064605 4.596329 21 22 23 21 H 0.000000 22 H 4.594912 0.000000 23 H 3.814691 2.902257 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8351864 0.8849695 0.8340781 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 369.0863836529 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_TS_IRC.chk" B after Tr= 0.000636 0.000000 0.000562 Rot= 1.000000 0.000000 -0.000138 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.521470494508E-01 A.U. after 11 cycles NFock= 10 Conv=0.29D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.94D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.06D-04 Max=5.85D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.65D-05 Max=1.17D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.15D-05 Max=1.40D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.77D-06 Max=1.90D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.74D-07 Max=4.55D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 47 RMS=8.41D-08 Max=7.69D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 10 RMS=1.61D-08 Max=1.62D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.49D-09 Max=2.82D-08 NDo= 72 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 0.000810282 0.000013372 0.000214220 2 6 0.001991902 0.000020268 0.000989020 3 6 0.001505836 -0.000000723 0.000682436 4 6 0.001505815 -0.000000108 0.000682230 5 6 0.001990339 -0.000020410 0.000988655 6 6 0.000809581 -0.000012780 0.000213776 7 1 0.000043039 -0.000000311 0.000000828 8 1 0.000253370 -0.000007229 0.000134552 9 1 0.000059190 -0.000008858 0.000086160 10 1 0.000059257 0.000008803 0.000085994 11 1 0.000253117 0.000007153 0.000134524 12 1 0.000042947 0.000000370 0.000000752 13 6 -0.002305569 0.000008953 -0.001460355 14 8 -0.002638585 -0.000003205 -0.001528990 15 6 0.000307461 -0.000000691 0.001603496 16 6 -0.002306117 -0.000007709 -0.001460144 17 1 0.000046766 -0.000000181 0.000536572 18 1 0.000396371 0.000000018 -0.000061069 19 8 -0.002640931 0.000003270 -0.001529476 20 1 0.000119136 -0.000004225 -0.000011322 21 1 0.000119054 0.000004063 -0.000011397 22 1 -0.000211090 0.000002213 -0.000145261 23 1 -0.000211171 -0.000002053 -0.000145201 ------------------------------------------------------------------- Cartesian Forces: Max 0.002640931 RMS 0.000882478 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 = 0.000000136 at pt 71 Maximum DWI gradient std dev = 0.015620496 at pt 36 Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27390 NET REACTION COORDINATE UP TO THIS POINT = 5.73737 # OF POINTS ALONG THE PATH = 61 # 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 0.857395 0.731351 1.441317 2 6 0 1.449851 1.420953 0.454627 3 6 0 2.198119 0.771288 -0.672341 4 6 0 2.198428 -0.772059 -0.671556 5 6 0 1.449213 -1.420904 0.455253 6 6 0 0.856905 -0.730607 1.441546 7 1 0 0.334377 1.226124 2.256921 8 1 0 1.430657 2.508986 0.423997 9 1 0 1.794673 1.139976 -1.637404 10 1 0 1.796263 -1.141867 -1.636716 11 1 0 1.429312 -2.508933 0.424944 12 1 0 0.333290 -1.224779 2.257130 13 6 0 -0.971382 -0.672518 -1.120030 14 8 0 -1.899421 -1.166705 -0.189358 15 6 0 -2.566814 -0.000162 0.374962 16 6 0 -0.971482 0.672828 -1.119844 17 1 0 -3.610611 -0.000174 0.032727 18 1 0 -2.406407 -0.000314 1.459828 19 8 0 -1.899556 1.166626 -0.189005 20 1 0 3.249815 -1.131502 -0.636215 21 1 0 3.249398 1.131171 -0.638611 22 1 0 -0.445749 -1.450715 -1.627448 23 1 0 -0.445986 1.451249 -1.627064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341682 0.000000 3 C 2.503335 1.500676 0.000000 4 C 2.919391 2.576424 1.543347 0.000000 5 C 2.440240 2.841857 2.576438 1.500674 0.000000 6 C 1.461959 2.440247 2.919429 2.503318 1.341682 7 H 1.087915 2.128498 3.501570 4.005421 3.390520 8 H 2.126865 1.088633 2.193297 3.543299 3.930058 9 H 3.244070 2.138796 1.109075 2.179853 3.325157 10 H 3.723534 3.325924 2.179833 1.109067 2.138841 11 H 3.443769 3.930052 3.543296 2.193303 1.088633 12 H 2.183273 3.390519 4.005455 3.501556 2.128498 13 C 3.446125 3.567147 3.511515 3.202926 2.983434 14 O 3.723138 4.281158 4.558391 4.144952 3.419575 15 C 3.660250 4.261398 4.939288 4.939489 4.260683 16 C 3.147660 2.983539 3.202550 3.512405 3.567129 17 H 4.741554 5.273128 5.902001 5.902267 5.272459 18 H 3.344859 4.230976 5.132561 5.132533 4.230018 19 O 3.232367 3.420157 4.144979 4.559038 4.280728 20 H 3.675600 3.308298 2.174392 1.111693 2.125376 21 H 3.194939 2.125444 1.111684 2.174376 3.309123 22 H 3.984585 4.021793 3.583234 2.892400 2.815922 23 H 3.410575 2.815769 2.892255 3.584554 4.022075 6 7 8 9 10 6 C 0.000000 7 H 2.183271 0.000000 8 H 3.443771 2.491420 0.000000 9 H 3.722691 4.160007 2.501214 0.000000 10 H 3.244568 4.785907 4.208199 2.281844 0.000000 11 H 2.126869 4.301822 5.017919 4.207292 2.500792 12 H 1.087913 2.450903 4.301812 4.784883 4.160432 13 C 3.147647 4.088234 4.275018 3.347219 2.854314 14 O 3.232239 4.086535 4.997632 4.589548 3.969073 15 C 3.659645 3.669122 4.719957 4.936811 4.938297 16 C 3.445773 3.662506 3.394878 2.852668 3.349729 17 H 4.740992 4.691885 5.644764 5.771168 5.772763 18 H 3.344080 3.106672 4.700276 5.342489 5.343609 19 O 3.722401 3.313089 3.642529 3.968111 4.591741 20 H 3.194342 4.735865 4.205537 2.877400 1.764631 21 H 3.676587 4.109802 2.517008 1.764622 2.876547 22 H 3.410893 4.781464 4.838240 3.425095 2.263203 23 H 3.984268 3.967996 2.974466 2.262201 3.428123 11 12 13 14 15 11 H 0.000000 12 H 2.491429 0.000000 13 C 3.394510 3.662291 0.000000 14 O 3.641347 3.312654 1.404146 0.000000 15 C 4.718628 3.667812 2.287459 1.457632 0.000000 16 C 4.274785 4.087456 1.345346 2.260698 2.287454 17 H 5.643451 4.690627 2.957436 2.082855 1.098471 18 H 4.698606 3.104987 3.027676 2.082622 1.096660 19 O 4.996802 4.085094 2.260701 2.333331 1.457630 20 H 2.517460 4.109289 4.273552 5.168709 6.011288 21 H 4.206450 4.737035 4.615197 5.656183 6.011287 22 H 2.974557 3.968362 1.067405 2.064444 3.257709 23 H 4.838442 4.780728 2.245777 3.321619 3.257701 16 17 18 19 20 16 C 0.000000 17 H 2.957423 0.000000 18 H 3.027679 1.867277 0.000000 19 O 1.404144 2.082858 2.082618 0.000000 20 H 4.616151 6.985187 6.137249 5.656625 0.000000 21 H 4.272879 6.985010 6.137739 5.168668 2.262675 22 H 2.245772 3.857020 3.934351 3.321618 3.839483 23 H 1.067407 3.856992 3.934360 2.064434 4.616420 21 22 23 21 H 0.000000 22 H 4.614981 0.000000 23 H 3.838666 2.901965 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8313694 0.8779789 0.8285826 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 368.6075936381 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_TS_IRC.chk" B after Tr= 0.000644 0.000000 0.000546 Rot= 1.000000 0.000000 -0.000128 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.527114310204E-01 A.U. after 11 cycles NFock= 10 Conv=0.30D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.93D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.04D-04 Max=5.76D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.60D-05 Max=1.16D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.11D-05 Max=1.37D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.72D-06 Max=1.85D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.66D-07 Max=4.43D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 47 RMS=8.23D-08 Max=7.51D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 10 RMS=1.58D-08 Max=1.59D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.45D-09 Max=2.77D-08 NDo= 72 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 0.000802305 0.000009395 0.000227157 2 6 0.001702811 0.000011988 0.000823644 3 6 0.001397456 -0.000001418 0.000633622 4 6 0.001397683 0.000000667 0.000633734 5 6 0.001701305 -0.000012127 0.000823255 6 6 0.000801521 -0.000008908 0.000226708 7 1 0.000047342 -0.000000295 0.000005123 8 1 0.000205756 -0.000005415 0.000106914 9 1 0.000069988 -0.000006648 0.000072533 10 1 0.000070135 0.000006554 0.000072409 11 1 0.000205506 0.000005350 0.000106867 12 1 0.000047226 0.000000349 0.000005040 13 6 -0.002094291 0.000007990 -0.001304444 14 8 -0.002373093 0.000015047 -0.001311075 15 6 0.000255506 -0.000000602 0.001361160 16 6 -0.002094851 -0.000006821 -0.001304276 17 1 0.000062724 -0.000000159 0.000466897 18 1 0.000338251 0.000000020 -0.000078907 19 8 -0.002375228 -0.000015015 -0.001311429 20 1 0.000112096 -0.000003533 0.000006383 21 1 0.000112002 0.000003430 0.000006222 22 1 -0.000196029 0.000001852 -0.000133790 23 1 -0.000196121 -0.000001701 -0.000133747 ------------------------------------------------------------------- Cartesian Forces: Max 0.002375228 RMS 0.000786387 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 = 0.000000131 at pt 47 Maximum DWI gradient std dev = 0.017010458 at pt 36 Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27390 NET REACTION COORDINATE UP TO THIS POINT = 6.01127 # OF POINTS ALONG THE PATH = 62 # 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 0.862595 0.731358 1.442898 2 6 0 1.460315 1.421020 0.459531 3 6 0 2.206982 0.771268 -0.668304 4 6 0 2.207294 -0.772044 -0.667517 5 6 0 1.459667 -1.420971 0.460154 6 6 0 0.862099 -0.730611 1.443124 7 1 0 0.338133 1.226113 2.257580 8 1 0 1.445309 2.509199 0.431392 9 1 0 1.800366 1.139552 -1.632275 10 1 0 1.801971 -1.141452 -1.631594 11 1 0 1.443945 -2.509148 0.432335 12 1 0 0.337035 -1.224763 2.257781 13 6 0 -0.984562 -0.672499 -1.128247 14 8 0 -1.910319 -1.166854 -0.195556 15 6 0 -2.565174 -0.000166 0.383149 16 6 0 -0.984666 0.672816 -1.128059 17 1 0 -3.616011 -0.000186 0.063881 18 1 0 -2.380879 -0.000315 1.464426 19 8 0 -1.910464 1.166776 -0.195205 20 1 0 3.258578 -1.131825 -0.635162 21 1 0 3.258155 1.131489 -0.637574 22 1 0 -0.460406 -1.450579 -1.637333 23 1 0 -0.460651 1.451125 -1.636946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341609 0.000000 3 C 2.503227 1.500566 0.000000 4 C 2.919295 2.576382 1.543312 0.000000 5 C 2.440247 2.841991 2.576395 1.500564 0.000000 6 C 1.461970 2.440253 2.919328 2.503211 1.341609 7 H 1.087910 2.128441 3.501468 4.005319 3.390521 8 H 2.126833 1.088646 2.193144 3.543272 3.930302 9 H 3.240791 2.137875 1.109149 2.179575 3.324247 10 H 3.720530 3.325025 2.179555 1.109141 2.137923 11 H 3.443848 3.930297 3.543270 2.193150 1.088646 12 H 2.183268 3.390521 4.005349 3.501455 2.128442 13 C 3.463176 3.589050 3.532983 3.226472 3.009565 14 O 3.738555 4.299698 4.575148 4.163334 3.442577 15 C 3.661665 4.269679 4.947134 4.947336 4.268953 16 C 3.166326 3.009682 3.226095 3.533883 3.589029 17 H 4.742864 5.286346 5.919332 5.919594 5.285658 18 H 3.325046 4.217201 5.117846 5.117819 4.216233 19 O 3.250049 3.443177 4.163365 4.575809 4.299269 20 H 3.678386 3.308945 2.174561 1.111615 2.125889 21 H 3.197996 2.125957 1.111605 2.174545 3.309776 22 H 3.999875 4.041298 3.604245 2.918489 2.843767 23 H 3.428481 2.843630 2.918346 3.605579 4.041582 6 7 8 9 10 6 C 0.000000 7 H 2.183266 0.000000 8 H 3.443850 2.491407 0.000000 9 H 3.719669 4.156512 2.502144 0.000000 10 H 3.241302 4.782662 4.208369 2.281004 0.000000 11 H 2.126836 4.301920 5.018348 4.207454 2.501716 12 H 1.087909 2.450877 4.301912 4.781617 4.156948 13 C 3.166304 4.100984 4.296504 3.360565 2.870199 14 O 3.249905 4.098744 5.016639 4.599223 3.980445 15 C 3.661051 3.666939 4.731090 4.941541 4.943043 16 C 3.462821 3.676750 3.421837 2.868533 3.363103 17 H 4.742289 4.685230 5.661187 5.789050 5.790653 18 H 3.324259 3.086462 4.690899 5.326506 5.327642 19 O 3.737821 3.328041 3.668233 3.979469 4.601446 20 H 3.197398 4.738863 4.205061 2.877459 1.764844 21 H 3.679375 4.113076 2.515389 1.764835 2.876596 22 H 3.428788 4.792984 4.857079 3.438008 2.283406 23 H 3.999558 3.981961 3.005034 2.282389 3.441067 11 12 13 14 15 11 H 0.000000 12 H 2.491415 0.000000 13 C 3.421453 3.676520 0.000000 14 O 3.667027 3.327585 1.404038 0.000000 15 C 4.729740 3.665611 2.287943 1.457702 0.000000 16 C 4.296263 4.100197 1.345315 2.260704 2.287938 17 H 5.659842 4.683948 2.966092 2.082741 1.098268 18 H 4.689215 3.084761 3.020511 2.082734 1.096870 19 O 5.015803 4.097298 2.260706 2.333630 1.457700 20 H 2.515842 4.112562 4.296318 5.187675 6.019443 21 H 4.205984 4.740037 4.636354 5.673701 6.019441 22 H 3.005103 3.982313 1.067388 2.064332 3.258234 23 H 4.857280 4.792242 2.245670 3.321589 3.258227 16 17 18 19 20 16 C 0.000000 17 H 2.966081 0.000000 18 H 3.020513 1.867371 0.000000 19 O 1.404036 2.082743 2.082730 0.000000 20 H 4.637327 7.002089 6.123076 5.674163 0.000000 21 H 4.295635 7.001920 6.123568 5.187634 2.263316 22 H 2.245666 3.867249 3.925862 3.321588 3.864815 23 H 1.067390 3.867223 3.925870 2.064323 4.637658 21 22 23 21 H 0.000000 22 H 4.636194 0.000000 23 H 3.863991 2.901704 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8276255 0.8709241 0.8230115 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 368.1235891917 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_TS_IRC.chk" B after Tr= 0.000647 0.000000 0.000525 Rot= 1.000000 0.000000 -0.000117 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.532118471806E-01 A.U. after 11 cycles NFock= 10 Conv=0.29D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.93D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.02D-04 Max=5.67D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.55D-05 Max=1.14D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.10D-05 Max=1.34D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.69D-06 Max=1.83D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.61D-07 Max=4.33D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 44 RMS=8.07D-08 Max=7.32D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 10 RMS=1.54D-08 Max=1.56D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.42D-09 Max=2.72D-08 NDo= 72 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 0.000777717 0.000006381 0.000231726 2 6 0.001457656 0.000006966 0.000685921 3 6 0.001287189 -0.000001839 0.000582544 4 6 0.001287677 0.000001151 0.000582938 5 6 0.001456195 -0.000007103 0.000685511 6 6 0.000776849 -0.000005982 0.000231256 7 1 0.000049197 -0.000000273 0.000008067 8 1 0.000167102 -0.000003747 0.000084579 9 1 0.000075932 -0.000004898 0.000060939 10 1 0.000076158 0.000004769 0.000060848 11 1 0.000166853 0.000003691 0.000084517 12 1 0.000049056 0.000000322 0.000007973 13 6 -0.001900351 0.000007145 -0.001165792 14 8 -0.002112105 0.000028117 -0.001107208 15 6 0.000199270 -0.000000525 0.001138014 16 6 -0.001900921 -0.000006043 -0.001165659 17 1 0.000072168 -0.000000140 0.000399786 18 1 0.000282819 0.000000022 -0.000089857 19 8 -0.002114060 -0.000028108 -0.001107453 20 1 0.000104439 -0.000002915 0.000018619 21 1 0.000104329 0.000002866 0.000018376 22 1 -0.000181534 0.000001631 -0.000122838 23 1 -0.000181635 -0.000001488 -0.000122810 ------------------------------------------------------------------- Cartesian Forces: Max 0.002114060 RMS 0.000698062 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 = 0.000000125 at pt 47 Maximum DWI gradient std dev = 0.018207861 at pt 71 Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27390 NET REACTION COORDINATE UP TO THIS POINT = 6.28517 # OF POINTS ALONG THE PATH = 63 # 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 0.868253 0.731362 1.444670 2 6 0 1.470460 1.421064 0.464158 3 6 0 2.216185 0.771250 -0.664127 4 6 0 2.216501 -0.772031 -0.663336 5 6 0 1.469801 -1.421017 0.464778 6 6 0 0.867751 -0.730613 1.444892 7 1 0 0.342471 1.226098 2.258506 8 1 0 1.458803 2.509346 0.438014 9 1 0 1.807189 1.139171 -1.627303 10 1 0 1.808819 -1.141084 -1.626627 11 1 0 1.457416 -2.509299 0.438951 12 1 0 0.341360 -1.224744 2.258699 13 6 0 -0.998074 -0.672483 -1.136562 14 8 0 -1.921225 -1.166951 -0.201463 15 6 0 -2.563779 -0.000170 0.390837 16 6 0 -0.998182 0.672808 -1.136374 17 1 0 -3.620903 -0.000198 0.093771 18 1 0 -2.356602 -0.000315 1.468159 19 8 0 -1.921381 1.166873 -0.201113 20 1 0 3.267678 -1.132109 -0.633098 21 1 0 3.267246 1.131771 -0.635536 22 1 0 -0.475716 -1.450456 -1.647617 23 1 0 -0.475970 1.451014 -1.647228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341546 0.000000 3 C 2.503105 1.500464 0.000000 4 C 2.919187 2.576332 1.543282 0.000000 5 C 2.440242 2.842081 2.576344 1.500462 0.000000 6 C 1.461975 2.440248 2.919217 2.503091 1.341545 7 H 1.087906 2.128392 3.501353 4.005205 3.390508 8 H 2.126813 1.088659 2.193017 3.543236 3.930470 9 H 3.238043 2.137068 1.109212 2.179326 3.323431 10 H 3.718008 3.324225 2.179306 1.109204 2.137118 11 H 3.443903 3.930465 3.543235 2.193022 1.088659 12 H 2.183257 3.390508 4.005231 3.501342 2.128392 13 C 3.480908 3.610943 3.555141 3.250746 3.035622 14 O 3.754269 4.317917 4.592260 4.182113 3.465182 15 C 3.663952 4.277893 4.955411 4.955616 4.277154 16 C 3.185718 3.035751 3.250364 3.556054 3.610919 17 H 4.744747 5.298976 5.936424 5.936684 5.298267 18 H 3.306901 4.204133 5.104149 5.104124 4.203156 19 O 3.268077 3.465802 4.182147 4.592937 4.317488 20 H 3.680609 3.309480 2.174713 1.111550 2.126303 21 H 3.200430 2.126372 1.111540 2.174696 3.310321 22 H 4.016071 4.061136 3.626233 2.945692 2.871954 23 H 3.447414 2.871835 2.945550 3.627585 4.061423 6 7 8 9 10 6 C 0.000000 7 H 2.183255 0.000000 8 H 3.443905 2.491408 0.000000 9 H 3.717125 4.153609 2.502856 0.000000 10 H 3.238568 4.779956 4.208432 2.280256 0.000000 11 H 2.126816 4.301984 5.018645 4.207503 2.502420 12 H 1.087904 2.450842 4.301977 4.778887 4.154058 13 C 3.185685 4.114385 4.317358 3.375266 2.887629 14 O 3.267915 4.111260 5.034748 4.610021 3.993118 15 C 3.663329 3.665817 4.741420 4.947358 4.948885 16 C 3.480551 3.691706 3.447948 2.885934 3.377841 17 H 4.744159 4.679553 5.676242 5.807275 5.808895 18 H 3.306104 3.068181 4.681550 5.312011 5.313170 19 O 3.753537 3.343391 3.692744 3.992120 4.612282 20 H 3.199827 4.741239 4.204701 2.877531 1.765064 21 H 3.681607 4.115663 2.514099 1.765056 2.876654 22 H 3.447708 4.805327 4.875680 3.452280 2.305483 23 H 4.015755 3.996898 3.035070 2.304443 3.455381 11 12 13 14 15 11 H 0.000000 12 H 2.491414 0.000000 13 C 3.447545 3.691460 0.000000 14 O 3.691510 3.342908 1.403964 0.000000 15 C 4.740048 3.664468 2.288315 1.457764 0.000000 16 C 4.317107 4.113587 1.345292 2.260704 2.288311 17 H 5.674861 4.678242 2.974040 2.082638 1.098070 18 H 4.679850 3.066460 3.013632 2.082842 1.097061 19 O 5.033904 4.109806 2.260706 2.333825 1.457762 20 H 2.514556 4.115144 4.319882 5.206942 6.027904 21 H 4.205639 4.742422 4.658253 5.691465 6.027901 22 H 3.035113 3.997232 1.067370 2.064276 3.258625 23 H 4.875879 4.804578 2.245576 3.321557 3.258618 16 17 18 19 20 16 C 0.000000 17 H 2.974030 0.000000 18 H 3.013634 1.867458 0.000000 19 O 1.403962 2.082639 2.082838 0.000000 20 H 4.659247 7.018697 6.109727 5.691947 0.000000 21 H 4.319186 7.018535 6.110222 5.206900 2.263881 22 H 2.245572 3.876581 3.917742 3.321556 3.891477 23 H 1.067371 3.876557 3.917750 2.064267 4.660031 21 22 23 21 H 0.000000 22 H 4.658537 0.000000 23 H 3.890643 2.901470 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8239477 0.8638103 0.8173667 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 367.6342407719 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_TS_IRC.chk" B after Tr= 0.000644 0.000000 0.000498 Rot= 1.000000 0.000000 -0.000107 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.536541160499E-01 A.U. after 11 cycles NFock= 10 Conv=0.32D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.92D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.01D-04 Max=5.59D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.50D-05 Max=1.13D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.10D-05 Max=1.31D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.65D-06 Max=1.82D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.56D-07 Max=4.26D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 44 RMS=7.92D-08 Max=7.13D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.51D-08 Max=1.53D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.39D-09 Max=2.67D-08 NDo= 72 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 0.000739739 0.000004198 0.000228584 2 6 0.001251241 0.000004029 0.000572592 3 6 0.001176314 -0.000002005 0.000530213 4 6 0.001177072 0.000001370 0.000530867 5 6 0.001249807 -0.000004166 0.000572157 6 6 0.000738785 -0.000003872 0.000228082 7 1 0.000049040 -0.000000249 0.000009807 8 1 0.000136266 -0.000002417 0.000066939 9 1 0.000077810 -0.000003556 0.000051240 10 1 0.000078116 0.000003393 0.000051175 11 1 0.000136015 0.000002368 0.000066862 12 1 0.000048875 0.000000294 0.000009701 13 6 -0.001721118 0.000006375 -0.001041076 14 8 -0.001859949 0.000036126 -0.000920764 15 6 0.000141464 -0.000000459 0.000935855 16 6 -0.001721693 -0.000005330 -0.001040973 17 1 0.000075561 -0.000000123 0.000336485 18 1 0.000231251 0.000000022 -0.000094423 19 8 -0.001861752 -0.000036133 -0.000920924 20 1 0.000096272 -0.000002375 0.000026227 21 1 0.000096141 0.000002373 0.000025906 22 1 -0.000167574 0.000001540 -0.000112278 23 1 -0.000167682 -0.000001405 -0.000112260 ------------------------------------------------------------------- Cartesian Forces: Max 0.001861752 RMS 0.000617115 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 = 0.000000118 at pt 70 Maximum DWI gradient std dev = 0.019119795 at pt 71 Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27390 NET REACTION COORDINATE UP TO THIS POINT = 6.55908 # OF POINTS ALONG THE PATH = 64 # 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 0.874320 0.731364 1.446608 2 6 0 1.480362 1.421093 0.468556 3 6 0 2.225697 0.771234 -0.659834 4 6 0 2.226021 -0.772020 -0.659037 5 6 0 1.479691 -1.421046 0.469173 6 6 0 0.873810 -0.730612 1.446825 7 1 0 0.347314 1.226079 2.259658 8 1 0 1.471346 2.509449 0.443983 9 1 0 1.814982 1.138828 -1.622467 10 1 0 1.816648 -1.140759 -1.621795 11 1 0 1.469933 -2.509404 0.444911 12 1 0 0.346184 -1.224721 2.259840 13 6 0 -1.011941 -0.672471 -1.144997 14 8 0 -1.932070 -1.167004 -0.207027 15 6 0 -2.562722 -0.000173 0.397966 16 6 0 -1.012054 0.672804 -1.144809 17 1 0 -3.625375 -0.000210 0.122078 18 1 0 -2.333902 -0.000316 1.471073 19 8 0 -1.932236 1.166926 -0.206677 20 1 0 3.277090 -1.132358 -0.630188 21 1 0 3.276645 1.132023 -0.632662 22 1 0 -0.491692 -1.450342 -1.658315 23 1 0 -0.491958 1.450914 -1.657924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341490 0.000000 3 C 2.502979 1.500369 0.000000 4 C 2.919075 2.576280 1.543254 0.000000 5 C 2.440230 2.842139 2.576291 1.500367 0.000000 6 C 1.461976 2.440235 2.919102 2.502967 1.341490 7 H 1.087901 2.128350 3.501234 4.005086 3.390485 8 H 2.126801 1.088671 2.192909 3.543194 3.930585 9 H 3.235752 2.136357 1.109267 2.179104 3.322700 10 H 3.715901 3.323513 2.179083 1.109259 2.136410 11 H 3.443940 3.930581 3.543194 2.192914 1.088671 12 H 2.183241 3.390485 4.005109 3.501224 2.128349 13 C 3.499307 3.632924 3.577983 3.275739 3.061722 14 O 3.770164 4.335821 4.609645 4.201196 3.487391 15 C 3.667159 4.286199 4.964168 4.964379 4.285446 16 C 3.205819 3.061865 3.275350 3.578913 3.632897 17 H 4.747298 5.311186 5.953281 5.953542 5.310457 18 H 3.290691 4.192141 5.091758 5.091738 4.191154 19 O 3.286309 3.488032 4.201230 4.610341 4.335392 20 H 3.682369 3.309922 2.174849 1.111495 2.126636 21 H 3.202352 2.126706 1.111485 2.174831 3.310778 22 H 4.033160 4.081387 3.649188 2.973994 2.900589 23 H 3.467360 2.900491 2.973852 3.650564 4.081678 6 7 8 9 10 6 C 0.000000 7 H 2.183239 0.000000 8 H 3.443942 2.491418 0.000000 9 H 3.714992 4.151211 2.503378 0.000000 10 H 3.236293 4.777712 4.208406 2.279588 0.000000 11 H 2.126804 4.302024 5.018853 4.207458 2.502933 12 H 1.087900 2.450800 4.302017 4.776614 4.151674 13 C 3.205773 4.128407 4.337763 3.391205 2.906466 14 O 3.286126 4.123951 5.052065 4.621767 4.006887 15 C 3.666524 3.665774 4.751213 4.954166 4.955729 16 C 3.498946 3.707342 3.473442 2.904732 3.393830 17 H 4.746694 4.674965 5.690218 5.825662 5.827312 18 H 3.289884 3.052021 4.672660 5.299139 5.300331 19 O 3.769432 3.358967 3.716194 4.005858 4.624078 20 H 3.201740 4.743102 4.204440 2.877614 1.765289 21 H 3.683381 4.117687 2.513080 1.765281 2.876719 22 H 3.467637 4.818472 4.894193 3.467829 2.329294 23 H 4.032845 4.012777 3.064812 2.328224 3.470984 11 12 13 14 15 11 H 0.000000 12 H 2.491423 0.000000 13 C 3.473015 3.707075 0.000000 14 O 3.714927 3.358453 1.403919 0.000000 15 C 4.749815 3.664400 2.288589 1.457817 0.000000 16 C 4.337501 4.127596 1.345275 2.260699 2.288585 17 H 5.688800 4.673621 2.981183 2.082547 1.097883 18 H 4.670942 3.050276 3.007191 2.082942 1.097232 19 O 5.051210 4.122485 2.260701 2.333930 1.457815 20 H 2.513545 4.117159 4.344227 5.226434 6.036749 21 H 4.205397 4.744303 4.680882 5.709414 6.036743 22 H 3.064824 4.013089 1.067351 2.064269 3.258902 23 H 4.894389 4.817715 2.245493 3.321524 3.258895 16 17 18 19 20 16 C 0.000000 17 H 2.981174 0.000000 18 H 3.007193 1.867535 0.000000 19 O 1.403917 2.082548 2.082939 0.000000 20 H 4.681901 7.035033 6.097545 5.709917 0.000000 21 H 4.343514 7.034876 6.098044 5.226388 2.264382 22 H 2.245488 3.884926 3.910164 3.321523 3.919423 23 H 1.067352 3.884903 3.910172 2.064260 4.683509 21 22 23 21 H 0.000000 22 H 4.681981 0.000000 23 H 3.918574 2.901256 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8203323 0.8566432 0.8116500 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 367.1395319390 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_TS_IRC.chk" B after Tr= 0.000634 0.000000 0.000466 Rot= 1.000000 0.000000 -0.000095 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.540436346699E-01 A.U. after 11 cycles NFock= 10 Conv=0.35D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.92D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.99D-04 Max=5.51D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.46D-05 Max=1.13D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.09D-05 Max=1.28D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.62D-06 Max=1.80D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.52D-07 Max=4.20D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 44 RMS=7.77D-08 Max=6.94D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.49D-08 Max=1.51D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.35D-09 Max=2.63D-08 NDo= 72 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 0.000691778 0.000002703 0.000218947 2 6 0.001078064 0.000002361 0.000480120 3 6 0.001066315 -0.000001974 0.000477693 4 6 0.001067350 0.000001380 0.000478583 5 6 0.001076642 -0.000002502 0.000479654 6 6 0.000690731 -0.000002436 0.000218402 7 1 0.000047323 -0.000000228 0.000010543 8 1 0.000112011 -0.000001467 0.000053293 9 1 0.000076463 -0.000002561 0.000043207 10 1 0.000076850 0.000002366 0.000043163 11 1 0.000111755 0.000001424 0.000053202 12 1 0.000047134 0.000000270 0.000010423 13 6 -0.001554359 0.000005636 -0.000927500 14 8 -0.001620860 0.000039633 -0.000754396 15 6 0.000084875 -0.000000403 0.000756034 16 6 -0.001554939 -0.000004641 -0.000927425 17 1 0.000073728 -0.000000108 0.000278152 18 1 0.000184570 0.000000022 -0.000093454 19 8 -0.001622538 -0.000039646 -0.000754490 20 1 0.000087789 -0.000001911 0.000030098 21 1 0.000087635 0.000001955 0.000029700 22 1 -0.000154101 0.000001570 -0.000101978 23 1 -0.000154215 -0.000001443 -0.000101969 ------------------------------------------------------------------- Cartesian Forces: Max 0.001622538 RMS 0.000543249 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 = 0.000000111 at pt 70 Maximum DWI gradient std dev = 0.019666488 at pt 71 Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27391 NET REACTION COORDINATE UP TO THIS POINT = 6.83298 # OF POINTS ALONG THE PATH = 65 # 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 0.880743 0.731364 1.448683 2 6 0 1.490100 1.421111 0.472773 3 6 0 2.235484 0.771219 -0.655450 4 6 0 2.235819 -0.772011 -0.654643 5 6 0 1.489415 -1.421066 0.473385 6 6 0 0.880222 -0.730610 1.448895 7 1 0 0.352580 1.226057 2.260988 8 1 0 1.483160 2.509521 0.449428 9 1 0 1.823575 1.138517 -1.617743 10 1 0 1.825291 -1.140471 -1.617073 11 1 0 1.481717 -2.509478 0.450345 12 1 0 0.351426 -1.224695 2.261157 13 6 0 -1.026171 -0.672460 -1.153560 14 8 0 -1.942789 -1.167021 -0.212207 15 6 0 -2.562089 -0.000177 0.404485 16 6 0 -1.026290 0.672804 -1.153371 17 1 0 -3.629540 -0.000223 0.148530 18 1 0 -2.313068 -0.000316 1.473237 19 8 0 -1.942967 1.166944 -0.211858 20 1 0 3.286782 -1.132578 -0.626602 21 1 0 3.286321 1.132251 -0.629126 22 1 0 -0.508335 -1.450235 -1.669422 23 1 0 -0.508614 1.450821 -1.669030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341442 0.000000 3 C 2.502856 1.500282 0.000000 4 C 2.918964 2.576228 1.543230 0.000000 5 C 2.440214 2.842177 2.576238 1.500280 0.000000 6 C 1.461974 2.440219 2.918988 2.502844 1.341441 7 H 1.087896 2.128312 3.501117 4.004969 3.390455 8 H 2.126795 1.088683 2.192816 3.543152 3.930665 9 H 3.233832 2.135725 1.109317 2.178904 3.322039 10 H 3.714134 3.322877 2.178883 1.109309 2.135781 11 H 3.443967 3.930662 3.543151 2.192820 1.088683 12 H 2.183222 3.390455 4.004990 3.501107 2.128311 13 C 3.518340 3.655082 3.601488 3.301425 3.087966 14 O 3.786127 4.353430 4.627225 4.220492 3.509217 15 C 3.671321 4.294759 4.973452 4.973671 4.293991 16 C 3.226591 3.088126 3.301027 3.602440 3.655051 17 H 4.750608 5.323161 5.969926 5.970192 5.322409 18 H 3.276643 4.181563 5.080935 5.080921 4.180564 19 O 3.304613 3.509882 4.220525 4.627944 4.352999 20 H 3.683763 3.310290 2.174972 1.111449 2.126905 21 H 3.203873 2.126977 1.111438 2.174953 3.311167 22 H 4.051110 4.102118 3.673084 3.003356 2.929758 23 H 3.488275 2.929686 3.003211 3.674490 4.102414 6 7 8 9 10 6 C 0.000000 7 H 2.183220 0.000000 8 H 3.443968 2.491434 0.000000 9 H 3.713194 4.149222 2.503743 0.000000 10 H 3.234393 4.775844 4.208315 2.278988 0.000000 11 H 2.126798 4.302046 5.018999 4.207341 2.503286 12 H 1.087895 2.450752 4.302041 4.774710 4.149703 13 C 3.226529 4.143002 4.357903 3.408248 2.926553 14 O 3.304407 4.136694 5.068713 4.634278 4.021540 15 C 3.670671 3.666818 4.760740 4.961862 4.963473 16 C 3.517974 3.723603 3.498547 2.924766 3.410938 17 H 4.749986 4.671566 5.703425 5.844049 5.845743 18 H 3.275824 3.038128 4.664634 5.287996 5.289232 19 O 3.785394 3.374611 3.738738 4.020468 4.636654 20 H 3.203247 4.744563 4.204257 2.877709 1.765517 21 H 3.684797 4.119271 2.512278 1.765511 2.876788 22 H 3.488532 4.832375 4.912764 3.484553 2.354678 23 H 4.050798 4.029544 3.094491 2.353565 3.487780 11 12 13 14 15 11 H 0.000000 12 H 2.491438 0.000000 13 C 3.498092 3.723309 0.000000 14 O 3.737434 3.374059 1.403897 0.000000 15 C 4.759313 3.665412 2.288780 1.457863 0.000000 16 C 4.357628 4.142173 1.345264 2.260690 2.288776 17 H 5.701965 4.670184 2.987453 2.082470 1.097709 18 H 4.662895 3.036354 3.001324 2.083033 1.097380 19 O 5.067845 4.135212 2.260692 2.333965 1.457862 20 H 2.512753 4.118731 4.369320 5.246077 6.046054 21 H 4.205240 4.745791 4.704211 5.727483 6.046043 22 H 3.094466 4.029828 1.067334 2.064303 3.259089 23 H 4.912957 4.831607 2.245418 3.321490 3.259083 16 17 18 19 20 16 C 0.000000 17 H 2.987445 0.000000 18 H 3.001326 1.867605 0.000000 19 O 1.403895 2.082471 2.083030 0.000000 20 H 4.705261 7.051140 6.086843 5.728010 0.000000 21 H 4.368585 7.050984 6.087346 5.246024 2.264831 22 H 2.245413 3.892224 3.903285 3.321489 3.948582 23 H 1.067335 3.892202 3.903293 2.064293 4.708040 21 22 23 21 H 0.000000 22 H 4.706471 0.000000 23 H 3.947710 2.901057 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8167797 0.8494295 0.8058641 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 366.6396146367 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_TS_IRC.chk" B after Tr= 0.000619 0.000000 0.000430 Rot= 1.000000 0.000000 -0.000085 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.543854567644E-01 A.U. after 11 cycles NFock= 10 Conv=0.43D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.92D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.98D-04 Max=5.45D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.42D-05 Max=1.12D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.08D-05 Max=1.25D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.60D-06 Max=1.78D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.47D-07 Max=4.14D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 44 RMS=7.62D-08 Max=6.74D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.47D-08 Max=1.48D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.34D-09 Max=2.61D-08 NDo= 72 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 0.000637234 0.000001733 0.000204384 2 6 0.000932601 0.000001432 0.000404891 3 6 0.000958787 -0.000001812 0.000426025 4 6 0.000960110 0.000001252 0.000427139 5 6 0.000931169 -0.000001572 0.000404387 6 6 0.000636094 -0.000001517 0.000203781 7 1 0.000044497 -0.000000209 0.000010505 8 1 0.000093085 -0.000000855 0.000042898 9 1 0.000072742 -0.000001846 0.000036566 10 1 0.000073211 0.000001620 0.000036540 11 1 0.000092820 0.000000815 0.000042792 12 1 0.000044282 0.000000249 0.000010367 13 6 -0.001398293 0.000004904 -0.000822826 14 8 -0.001398739 0.000039534 -0.000609865 15 6 0.000032201 -0.000000354 0.000599347 16 6 -0.001398877 -0.000003953 -0.000822773 17 1 0.000067809 -0.000000095 0.000225763 18 1 0.000143546 0.000000021 -0.000088118 19 8 -0.001400320 -0.000039550 -0.000609914 20 1 0.000079227 -0.000001524 0.000031131 21 1 0.000079049 0.000001610 0.000030657 22 1 -0.000141059 0.000001702 -0.000091840 23 1 -0.000141178 -0.000001584 -0.000091836 ------------------------------------------------------------------- Cartesian Forces: Max 0.001400320 RMS 0.000476211 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 = 0.000000103 at pt 70 Maximum DWI gradient std dev = 0.019798494 at pt 71 Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27391 NET REACTION COORDINATE UP TO THIS POINT = 7.10689 # OF POINTS ALONG THE PATH = 66 # 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 0.887469 0.731364 1.450864 2 6 0 1.499750 1.421122 0.476854 3 6 0 2.245509 0.771205 -0.651002 4 6 0 2.245861 -0.772004 -0.650181 5 6 0 1.499049 -1.421079 0.477460 6 6 0 0.886935 -0.730607 1.451068 7 1 0 0.358191 1.226033 2.262451 8 1 0 1.494458 2.509573 0.454477 9 1 0 1.832799 1.138229 -1.613108 10 1 0 1.834584 -1.140215 -1.612439 11 1 0 1.492979 -2.509532 0.455380 12 1 0 0.357006 -1.224667 2.262600 13 6 0 -1.040759 -0.672452 -1.162243 14 8 0 -1.953335 -1.167014 -0.216982 15 6 0 -2.561959 -0.000181 0.410363 16 6 0 -1.040884 0.672806 -1.162053 17 1 0 -3.633520 -0.000236 0.172922 18 1 0 -2.294319 -0.000316 1.474735 19 8 0 -1.953526 1.166937 -0.216634 20 1 0 3.296720 -1.132774 -0.622507 21 1 0 3.296235 1.132462 -0.625099 22 1 0 -0.525623 -1.450133 -1.680912 23 1 0 -0.525917 1.450735 -1.680520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341398 0.000000 3 C 2.502738 1.500202 0.000000 4 C 2.918858 2.576178 1.543209 0.000000 5 C 2.440196 2.842201 2.576187 1.500200 0.000000 6 C 1.461971 2.440200 2.918880 2.502727 1.341398 7 H 1.087891 2.128279 3.501006 4.004856 3.390421 8 H 2.126793 1.088693 2.192734 3.543109 3.930722 9 H 3.232199 2.135156 1.109363 2.178724 3.321434 10 H 3.712634 3.322304 2.178703 1.109354 2.135215 11 H 3.443985 3.930719 3.543109 2.192738 1.088694 12 H 2.183200 3.390421 4.004875 3.500996 2.128278 13 C 3.537950 3.677483 3.625614 3.327761 3.114433 14 O 3.802068 4.370773 4.644929 4.239923 3.530688 15 C 3.676459 4.303719 4.983300 4.983532 4.302934 16 C 3.247970 3.114613 3.327347 3.626594 3.677447 17 H 4.754758 5.335082 5.986398 5.986673 5.334305 18 H 3.264920 4.172675 5.071888 5.071884 4.171663 19 O 3.322879 3.531381 4.239950 4.645676 4.370340 20 H 3.684883 3.310602 2.175085 1.111407 2.127126 21 H 3.205098 2.127201 1.111396 2.175065 3.311508 22 H 4.069862 4.123372 3.697869 3.033709 2.959512 23 H 3.510088 2.959471 3.033558 3.699314 4.123673 6 7 8 9 10 6 C 0.000000 7 H 2.183198 0.000000 8 H 3.443986 2.491454 0.000000 9 H 3.711655 4.147545 2.503990 0.000000 10 H 3.232784 4.774268 4.208180 2.278445 0.000000 11 H 2.126795 4.302057 5.019105 4.207171 2.503517 12 H 1.087890 2.450700 4.302052 4.773087 4.148047 13 C 3.247889 4.158105 4.377944 3.426249 2.947724 14 O 3.322646 4.149388 5.084823 4.647378 4.036874 15 C 3.675793 3.668938 4.770254 4.970343 4.972021 16 C 3.537578 3.740415 3.523470 2.945865 3.429024 17 H 4.754116 4.669435 5.716167 5.862308 5.864063 18 H 3.264087 3.026589 4.657821 5.278652 5.279948 19 O 3.801331 3.390190 3.760539 4.035743 4.649838 20 H 3.204453 4.745725 4.204133 2.877814 1.765747 21 H 3.685950 4.120534 2.511637 1.765741 2.876860 22 H 3.510319 4.846969 4.931519 3.502338 2.381453 23 H 4.069552 4.047117 3.124303 2.380283 3.505656 11 12 13 14 15 11 H 0.000000 12 H 2.491457 0.000000 13 C 3.522981 3.740086 0.000000 14 O 3.759189 3.389591 1.403889 0.000000 15 C 4.768793 3.667493 2.288905 1.457904 0.000000 16 C 4.377650 4.157253 1.345258 2.260678 2.288902 17 H 5.714660 4.668007 2.992817 2.082407 1.097553 18 H 4.656058 3.024780 2.996136 2.083113 1.097506 19 O 5.083937 4.147882 2.260680 2.333951 1.457902 20 H 2.512128 4.119977 4.395104 5.265805 6.055882 21 H 4.205151 4.746992 4.728188 5.745619 6.055865 22 H 3.124232 4.047365 1.067319 2.064367 3.259211 23 H 4.931706 4.846187 2.245350 3.321457 3.259204 16 17 18 19 20 16 C 0.000000 17 H 2.992809 0.000000 18 H 2.996139 1.867666 0.000000 19 O 1.403887 2.082409 2.083110 0.000000 20 H 4.729275 7.067078 6.077879 5.746172 0.000000 21 H 4.394338 7.066920 6.078387 5.265741 2.265238 22 H 2.245345 3.898452 3.897225 3.321456 3.978850 23 H 1.067320 3.898430 3.897233 2.064357 4.733547 21 22 23 21 H 0.000000 22 H 4.731928 0.000000 23 H 3.977947 2.900868 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8132944 0.8421775 0.8000125 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 366.1348575628 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_TS_IRC.chk" B after Tr= 0.000598 0.000000 0.000392 Rot= 1.000000 0.000000 -0.000074 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.546843362948E-01 A.U. after 11 cycles NFock= 10 Conv=0.42D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.92D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.97D-04 Max=5.39D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.38D-05 Max=1.12D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.07D-05 Max=1.23D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.58D-06 Max=1.76D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.43D-07 Max=4.10D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.48D-08 Max=6.62D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.45D-08 Max=1.47D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.33D-09 Max=2.59D-08 NDo= 72 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 0.000579322 0.000001149 0.000186583 2 6 0.000809602 0.000000907 0.000343433 3 6 0.000855315 -0.000001586 0.000376193 4 6 0.000856937 0.000001052 0.000377525 5 6 0.000808144 -0.000001049 0.000342877 6 6 0.000578069 -0.000000973 0.000185912 7 1 0.000040981 -0.000000194 0.000009926 8 1 0.000078290 -0.000000496 0.000035024 9 1 0.000067457 -0.000001346 0.000031043 10 1 0.000068014 0.000001089 0.000031030 11 1 0.000078011 0.000000458 0.000034902 12 1 0.000040740 0.000000231 0.000009768 13 6 -0.001251622 0.000004158 -0.000725421 14 8 -0.001196825 0.000036917 -0.000487859 15 6 -0.000014225 -0.000000314 0.000465912 16 6 -0.001252209 -0.000003247 -0.000725390 17 1 0.000059163 -0.000000085 0.000180013 18 1 0.000108628 0.000000020 -0.000079782 19 8 -0.001198334 -0.000036930 -0.000487882 20 1 0.000070827 -0.000001205 0.000030183 21 1 0.000070622 0.000001333 0.000029630 22 1 -0.000128394 0.000001915 -0.000081808 23 1 -0.000128516 -0.000001805 -0.000081809 ------------------------------------------------------------------- Cartesian Forces: Max 0.001252209 RMS 0.000415745 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000095 at pt 69 Maximum DWI gradient std dev = 0.019511758 at pt 71 Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27391 NET REACTION COORDINATE UP TO THIS POINT = 7.38080 # OF POINTS ALONG THE PATH = 67 # 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 0.894451 0.731362 1.453120 2 6 0 1.509376 1.421129 0.480837 3 6 0 2.255738 0.771193 -0.646514 4 6 0 2.256112 -0.771998 -0.645675 5 6 0 1.508657 -1.421088 0.481435 6 6 0 0.893900 -0.730604 1.453316 7 1 0 0.364080 1.226008 2.264001 8 1 0 1.505426 2.509611 0.459244 9 1 0 1.842502 1.137961 -1.608544 10 1 0 1.844380 -1.139987 -1.607874 11 1 0 1.503903 -2.509572 0.460128 12 1 0 0.362854 -1.224636 2.264127 13 6 0 -1.055680 -0.672445 -1.171021 14 8 0 -1.963679 -1.166992 -0.221352 15 6 0 -2.562392 -0.000185 0.415588 16 6 0 -1.055813 0.672810 -1.170831 17 1 0 -3.637439 -0.000249 0.195135 18 1 0 -2.277793 -0.000316 1.475659 19 8 0 -1.963884 1.166915 -0.221004 20 1 0 3.306870 -1.132951 -0.618055 21 1 0 3.306353 1.132662 -0.620737 22 1 0 -0.543505 -1.450033 -1.692729 23 1 0 -0.543818 1.450653 -1.692337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341360 0.000000 3 C 2.502629 1.500131 0.000000 4 C 2.918759 2.576131 1.543191 0.000000 5 C 2.440176 2.842217 2.576139 1.500129 0.000000 6 C 1.461966 2.440180 2.918780 2.502619 1.341360 7 H 1.087886 2.128251 3.500903 4.004751 3.390385 8 H 2.126793 1.088703 2.192662 3.543068 3.930762 9 H 3.230776 2.134636 1.109407 2.178562 3.320873 10 H 3.711333 3.321785 2.178540 1.109399 2.134699 11 H 3.443998 3.930760 3.543068 2.192666 1.088704 12 H 2.183176 3.390385 4.004769 3.500894 2.128250 13 C 3.558062 3.700162 3.650300 3.354679 3.141162 14 O 3.817920 4.387887 4.662703 4.259426 3.551843 15 C 3.682581 4.313199 4.993742 4.993992 4.312394 16 C 3.269874 3.141366 3.354244 3.651316 3.700121 17 H 4.759812 5.347116 6.002751 6.003041 5.346312 18 H 3.255609 4.165672 5.064755 5.064765 4.164645 19 O 3.341029 3.552568 4.259444 4.663485 4.387450 20 H 3.685810 3.310871 2.175190 1.111369 2.127316 21 H 3.206119 2.127394 1.111358 2.175168 3.311817 22 H 4.089324 4.145151 3.723462 3.064949 2.989849 23 H 3.532690 2.989843 3.064788 3.724954 4.145459 6 7 8 9 10 6 C 0.000000 7 H 2.183174 0.000000 8 H 3.443999 2.491477 0.000000 9 H 3.710305 4.146093 2.504155 0.000000 10 H 3.231391 4.772906 4.208019 2.277948 0.000000 11 H 2.126795 4.302059 5.019183 4.206964 2.503661 12 H 1.087884 2.450644 4.302054 4.771667 4.146622 13 C 3.269769 4.173633 4.398012 3.445063 2.969812 14 O 3.340764 4.161957 5.100521 4.660914 4.052713 15 C 3.681895 3.672114 4.779972 4.979516 4.981283 16 C 3.557681 3.757684 3.548370 2.967859 3.447949 17 H 4.759146 4.668625 5.728718 5.880351 5.882192 18 H 3.254759 3.017423 4.652481 5.271130 5.272507 19 O 3.817179 3.405606 3.781756 4.051503 4.663483 20 H 3.205446 4.746677 4.204049 2.877930 1.765975 21 H 3.686921 4.121577 2.511112 1.765970 2.876932 22 H 3.532890 4.862162 4.950544 3.521055 2.409424 23 H 4.089015 4.065385 3.154377 2.408178 3.524490 11 12 13 14 15 11 H 0.000000 12 H 2.491479 0.000000 13 C 3.547837 3.757312 0.000000 14 O 3.780352 3.404950 1.403890 0.000000 15 C 4.778469 3.670619 2.288982 1.457940 0.000000 16 C 4.397696 4.172751 1.345255 2.260664 2.288980 17 H 5.727157 4.667140 2.997283 2.082360 1.097417 18 H 4.650688 3.015569 2.991693 2.083182 1.097610 19 O 5.099612 4.160421 2.260666 2.333907 1.457938 20 H 2.511623 4.120996 4.421502 5.285567 6.066285 21 H 4.205112 4.747998 4.752742 5.763779 6.066257 22 H 3.154251 4.065587 1.067308 2.064450 3.259289 23 H 4.950722 4.861361 2.245288 3.321426 3.259282 16 17 18 19 20 16 C 0.000000 17 H 2.997276 0.000000 18 H 2.991696 1.867721 0.000000 19 O 1.403889 2.082362 2.083179 0.000000 20 H 4.753875 7.082917 6.070828 5.764362 0.000000 21 H 4.420696 7.082752 6.071342 5.285485 2.265614 22 H 2.245283 3.903630 3.892058 3.321425 4.010094 23 H 1.067308 3.903608 3.892067 2.064441 4.759925 21 22 23 21 H 0.000000 22 H 4.758244 0.000000 23 H 4.009146 2.900685 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8098854 0.8348969 0.7940997 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 365.6258574221 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_TS_IRC.chk" B after Tr= 0.000574 0.000000 0.000353 Rot= 1.000000 0.000000 -0.000064 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.549447316619E-01 A.U. after 11 cycles NFock= 10 Conv=0.43D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.92D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.96D-04 Max=5.35D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.34D-05 Max=1.11D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.07D-05 Max=1.20D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.56D-06 Max=1.74D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.38D-07 Max=4.05D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.34D-08 Max=6.52D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.43D-08 Max=1.46D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.32D-09 Max=2.57D-08 NDo= 72 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 0.000520825 0.000000826 0.000167137 2 6 0.000704414 0.000000589 0.000292620 3 6 0.000757325 -0.000001348 0.000329046 4 6 0.000759269 0.000000836 0.000330601 5 6 0.000702899 -0.000000733 0.000291999 6 6 0.000519445 -0.000000684 0.000166383 7 1 0.000037139 -0.000000181 0.000009022 8 1 0.000066563 -0.000000304 0.000029008 9 1 0.000061326 -0.000001006 0.000026393 10 1 0.000061977 0.000000715 0.000026391 11 1 0.000066268 0.000000268 0.000028868 12 1 0.000036868 0.000000217 0.000008839 13 6 -0.001113523 0.000003401 -0.000634282 14 8 -0.001017342 0.000032882 -0.000387868 15 6 -0.000052719 -0.000000278 0.000355042 16 6 -0.001114120 -0.000002524 -0.000634274 17 1 0.000049209 -0.000000077 0.000141222 18 1 0.000079882 0.000000018 -0.000069860 19 8 -0.001018806 -0.000032890 -0.000387879 20 1 0.000062792 -0.000000946 0.000028010 21 1 0.000062558 0.000001116 0.000027373 22 1 -0.000116062 0.000002176 -0.000071895 23 1 -0.000116188 -0.000002075 -0.000071898 ------------------------------------------------------------------- Cartesian Forces: Max 0.001114120 RMS 0.000361536 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000088 at pt 69 Maximum DWI gradient std dev = 0.018864902 at pt 47 Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27391 NET REACTION COORDINATE UP TO THIS POINT = 7.65471 # OF POINTS ALONG THE PATH = 68 # 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 0.901649 0.731360 1.455426 2 6 0 1.519028 1.421132 0.484750 3 6 0 2.266136 0.771181 -0.642012 4 6 0 2.266542 -0.771994 -0.641149 5 6 0 1.518286 -1.421093 0.485339 6 6 0 0.901077 -0.730600 1.455610 7 1 0 0.370192 1.225980 2.265604 8 1 0 1.516216 2.509639 0.463819 9 1 0 1.852558 1.137705 -1.604039 10 1 0 1.854559 -1.139784 -1.603367 11 1 0 1.514639 -2.509603 0.464676 12 1 0 0.368914 -1.224604 2.265699 13 6 0 -1.070893 -0.672439 -1.179850 14 8 0 -1.973817 -1.166964 -0.225338 15 6 0 -2.563430 -0.000189 0.420168 16 6 0 -1.071034 0.672816 -1.179660 17 1 0 -3.641411 -0.000263 0.215151 18 1 0 -2.263525 -0.000316 1.476100 19 8 0 -1.974037 1.166887 -0.224990 20 1 0 3.317200 -1.133110 -0.613368 21 1 0 3.316640 1.132855 -0.616170 22 1 0 -0.561901 -1.449934 -1.704786 23 1 0 -0.562235 1.450574 -1.704395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341325 0.000000 3 C 2.502530 1.500066 0.000000 4 C 2.918669 2.576088 1.543175 0.000000 5 C 2.440157 2.842226 2.576095 1.500064 0.000000 6 C 1.461960 2.440160 2.918689 2.502520 1.341325 7 H 1.087880 2.128226 3.500810 4.004654 3.390348 8 H 2.126794 1.088712 2.192596 3.543029 3.930792 9 H 3.229501 2.134155 1.109452 2.178414 3.320345 10 H 3.710180 3.321311 2.178391 1.109443 2.134223 11 H 3.444007 3.930789 3.543029 2.192600 1.088712 12 H 2.183150 3.390348 4.004671 3.500801 2.128225 13 C 3.578582 3.723120 3.675468 3.382097 3.168151 14 O 3.833654 4.404819 4.680515 4.278965 3.572733 15 C 3.689674 4.323284 5.004792 5.005067 4.322455 16 C 3.292201 3.168384 3.381633 3.676531 3.723071 17 H 4.765810 5.359400 6.019050 6.019362 5.358566 18 H 3.248708 4.160648 5.059588 5.059618 4.159604 19 O 3.359026 3.573496 4.278967 4.681341 4.404376 20 H 3.686604 3.311109 2.175289 1.111333 2.127484 21 H 3.207006 2.127566 1.111321 2.175265 3.312107 22 H 4.109375 4.167416 3.749752 3.096937 3.020705 23 H 3.555939 3.020742 3.096759 3.751304 4.167731 6 7 8 9 10 6 C 0.000000 7 H 2.183148 0.000000 8 H 3.444008 2.491501 0.000000 9 H 3.709088 4.144797 2.504270 0.000000 10 H 3.230155 4.771700 4.207853 2.277490 0.000000 11 H 2.126796 4.302056 5.019243 4.206736 2.503748 12 H 1.087879 2.450585 4.302051 4.770385 4.145359 13 C 3.292066 4.189496 4.418189 3.464552 2.992665 14 O 3.358722 4.174368 5.115923 4.674768 4.068927 15 C 3.688963 3.676311 4.790058 4.989306 4.991192 16 C 3.578190 3.775310 3.573346 2.990587 3.467585 17 H 4.765115 4.669153 5.741302 5.898145 5.900102 18 H 3.247836 3.010579 4.648766 5.265405 5.266889 19 O 3.832904 3.420813 3.802539 4.067611 4.677478 20 H 3.206297 4.747488 4.203986 2.878056 1.766200 21 H 3.687774 4.122480 2.510664 1.766195 2.877000 22 H 3.556100 4.877839 4.969873 3.540571 2.438393 23 H 4.109068 4.084208 3.184765 2.437045 3.544158 11 12 13 14 15 11 H 0.000000 12 H 2.491504 0.000000 13 C 3.572760 3.774882 0.000000 14 O 3.801069 3.420084 1.403895 0.000000 15 C 4.788505 3.674754 2.289027 1.457972 0.000000 16 C 4.417844 4.188574 1.345255 2.260650 2.289024 17 H 5.739677 4.667597 3.000902 2.082328 1.097303 18 H 4.646937 3.008667 2.988008 2.083240 1.097696 19 O 5.114986 4.172790 2.260652 2.333850 1.457971 20 H 2.511203 4.121867 4.448424 5.305334 6.077295 21 H 4.205109 4.748880 4.777788 5.781941 6.077253 22 H 3.184569 4.084353 1.067300 2.064544 3.259341 23 H 4.970039 4.877014 2.245232 3.321397 3.259335 16 17 18 19 20 16 C 0.000000 17 H 3.000895 0.000000 18 H 2.988010 1.867770 0.000000 19 O 1.403893 2.082329 2.083236 0.000000 20 H 4.778981 7.098736 6.065772 5.782561 0.000000 21 H 4.447565 7.098557 6.066292 5.305228 2.265967 22 H 2.245227 3.907823 3.887795 3.321397 4.042153 23 H 1.067301 3.907801 3.887804 2.064535 4.787043 21 22 23 21 H 0.000000 22 H 4.785286 0.000000 23 H 4.041145 2.900509 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8065658 0.8275981 0.7881310 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 365.1133920334 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_TS_IRC.chk" B after Tr= 0.000549 0.000000 0.000316 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=911009. 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) = -0.551707822456E-01 A.U. after 11 cycles NFock= 10 Conv=0.41D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.93D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.95D-04 Max=5.31D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.31D-05 Max=1.11D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.17D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.54D-06 Max=1.73D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.33D-07 Max=4.01D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 44 RMS=7.20D-08 Max=6.41D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.41D-08 Max=1.45D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.31D-09 Max=2.55D-08 NDo= 72 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 0.000463929 0.000000673 0.000147363 2 6 0.000613205 0.000000372 0.000249845 3 6 0.000665949 -0.000001127 0.000285243 4 6 0.000668248 0.000000631 0.000287041 5 6 0.000611605 -0.000000518 0.000249140 6 6 0.000462400 -0.000000560 0.000146506 7 1 0.000033250 -0.000000168 0.000007967 8 1 0.000057036 -0.000000215 0.000024298 9 1 0.000054930 -0.000000777 0.000022423 10 1 0.000055686 0.000000450 0.000022431 11 1 0.000056717 0.000000178 0.000024136 12 1 0.000032947 0.000000204 0.000007756 13 6 -0.000983614 0.000002668 -0.000548987 14 8 -0.000861224 0.000028377 -0.000308175 15 6 -0.000082435 -0.000000251 0.000265220 16 6 -0.000984219 -0.000001818 -0.000548999 17 1 0.000039224 -0.000000071 0.000109288 18 1 0.000056985 0.000000018 -0.000059637 19 8 -0.000862664 -0.000028373 -0.000308190 20 1 0.000055273 -0.000000732 0.000025227 21 1 0.000055006 0.000000946 0.000024497 22 1 -0.000104053 0.000002446 -0.000062194 23 1 -0.000104182 -0.000002354 -0.000062199 ------------------------------------------------------------------- Cartesian Forces: Max 0.000984219 RMS 0.000313195 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000081 at pt 68 Maximum DWI gradient std dev = 0.017979757 at pt 47 Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27391 NET REACTION COORDINATE UP TO THIS POINT = 7.92862 # OF POINTS ALONG THE PATH = 69 # 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 0.909034 0.731358 1.457758 2 6 0 1.528739 1.421133 0.488611 3 6 0 2.276678 0.771170 -0.637516 4 6 0 2.277126 -0.771991 -0.636621 5 6 0 1.527968 -1.421097 0.489187 6 6 0 0.908435 -0.730596 1.457927 7 1 0 0.376493 1.225952 2.267232 8 1 0 1.526932 2.509661 0.468262 9 1 0 1.862877 1.137457 -1.599590 10 1 0 1.865043 -1.139606 -1.598914 11 1 0 1.525287 -2.509628 0.469085 12 1 0 0.375146 -1.224570 2.267285 13 6 0 -1.086338 -0.672433 -1.188674 14 8 0 -1.983771 -1.166934 -0.228981 15 6 0 -2.565091 -0.000194 0.424130 16 6 0 -1.086490 0.672825 -1.188485 17 1 0 -3.645534 -0.000278 0.233046 18 1 0 -2.251457 -0.000316 1.476139 19 8 0 -1.984009 1.166858 -0.228634 20 1 0 3.327690 -1.133252 -0.608533 21 1 0 3.327070 1.133046 -0.611493 22 1 0 -0.580703 -1.449838 -1.716969 23 1 0 -0.581063 1.450500 -1.716582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341295 0.000000 3 C 2.502441 1.500009 0.000000 4 C 2.918589 2.576049 1.543161 0.000000 5 C 2.440138 2.842231 2.576056 1.500007 0.000000 6 C 1.461953 2.440141 2.918608 2.502431 1.341295 7 H 1.087875 2.128206 3.500728 4.004566 3.390311 8 H 2.126797 1.088719 2.192536 3.542993 3.930814 9 H 3.228330 2.133706 1.109497 2.178280 3.319843 10 H 3.709138 3.320880 2.178255 1.109487 2.133781 11 H 3.444014 3.930812 3.542992 2.192540 1.088720 12 H 2.183123 3.390311 4.004582 3.500719 2.128205 13 C 3.599409 3.746322 3.701032 3.409922 3.195358 14 O 3.849276 4.421624 4.698359 4.298534 3.593421 15 C 3.697716 4.334025 5.016455 5.016765 4.333167 16 C 3.314837 3.195627 3.409418 3.702156 3.746262 17 H 4.772767 5.372041 6.035363 6.035708 5.371170 18 H 3.244132 4.157597 5.056357 5.056413 4.156531 19 O 3.376875 3.594231 4.298513 4.699241 4.421173 20 H 3.687306 3.311319 2.175382 1.111297 2.127638 21 H 3.207811 2.127726 1.111285 2.175357 3.312387 22 H 4.129870 4.190084 3.776602 3.129508 3.051958 23 H 3.579664 3.052048 3.129306 3.778231 4.190406 6 7 8 9 10 6 C 0.000000 7 H 2.183121 0.000000 8 H 3.444015 2.491528 0.000000 9 H 3.707963 4.143608 2.504359 0.000000 10 H 3.229035 4.770611 4.207694 2.277064 0.000000 11 H 2.126799 4.302049 5.019290 4.206497 2.503800 12 H 1.087874 2.450523 4.302044 4.769197 4.144214 13 C 3.314664 4.205595 4.438506 3.484598 3.016156 14 O 3.376522 4.186625 5.131134 4.688869 4.085441 15 C 3.696972 3.681490 4.800622 4.999660 5.001706 16 C 3.599001 3.793184 3.598437 3.013910 3.487822 17 H 4.772036 4.671001 5.754088 5.915707 5.917821 18 H 3.243233 3.005941 4.646722 5.261405 5.263032 19 O 3.848513 3.435813 3.823021 4.083983 4.691764 20 H 3.207053 4.748203 4.203930 2.878192 1.766417 21 H 3.688557 4.123299 2.510266 1.766413 2.877059 22 H 3.579777 4.893867 4.989488 3.560753 2.468168 23 H 4.129562 4.103426 3.215432 2.466683 3.564538 11 12 13 14 15 11 H 0.000000 12 H 2.491530 0.000000 13 C 3.597782 3.792683 0.000000 14 O 3.821467 3.434990 1.403897 0.000000 15 C 4.799008 3.679852 2.289051 1.458003 0.000000 16 C 4.438121 4.204620 1.345258 2.260636 2.289049 17 H 5.752386 4.669356 3.003759 2.082310 1.097210 18 H 4.644847 3.003957 2.985042 2.083288 1.097765 19 O 5.130158 4.184992 2.260637 2.333792 1.458001 20 H 2.510843 4.122643 4.475775 5.325111 6.088931 21 H 4.205133 4.749692 4.803234 5.800108 6.088867 22 H 3.215149 4.103496 1.067296 2.064641 3.259382 23 H 4.989636 4.893009 2.245180 3.321372 3.259376 16 17 18 19 20 16 C 0.000000 17 H 3.003752 0.000000 18 H 2.985044 1.867814 0.000000 19 O 1.403896 2.082311 2.083285 0.000000 20 H 4.804502 7.114615 6.062696 5.800774 0.000000 21 H 4.474844 7.114413 6.063224 5.324968 2.266299 22 H 2.245176 3.911135 3.884389 3.321371 4.074849 23 H 1.067297 3.911111 3.884399 2.064631 4.814758 21 22 23 21 H 0.000000 22 H 4.812905 0.000000 23 H 4.073757 2.900338 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8033530 0.8202905 0.7821108 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 364.5983218994 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_TS_IRC.chk" B after Tr= 0.000525 0.000000 0.000282 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=911009. 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) = -0.553662803034E-01 A.U. after 11 cycles NFock= 10 Conv=0.41D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.93D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.94D-04 Max=5.29D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.27D-05 Max=1.10D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.05D-05 Max=1.15D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.53D-06 Max=1.71D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.28D-07 Max=3.96D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=7.06D-08 Max=6.32D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.39D-08 Max=1.43D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.29D-09 Max=2.53D-08 NDo= 72 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 0.000410125 0.000000622 0.000128193 2 6 0.000533084 0.000000202 0.000213118 3 6 0.000581943 -0.000000938 0.000245203 4 6 0.000584648 0.000000453 0.000247278 5 6 0.000531357 -0.000000346 0.000212304 6 6 0.000408412 -0.000000538 0.000127211 7 1 0.000029506 -0.000000154 0.000006883 8 1 0.000049061 -0.000000181 0.000020477 9 1 0.000048678 -0.000000626 0.000018993 10 1 0.000049558 0.000000256 0.000019010 11 1 0.000048712 0.000000141 0.000020290 12 1 0.000029164 0.000000192 0.000006637 13 6 -0.000861878 0.000001988 -0.000469566 14 8 -0.000727953 0.000024070 -0.000246098 15 6 -0.000103470 -0.000000233 0.000194176 16 6 -0.000862492 -0.000001160 -0.000469606 17 1 0.000030160 -0.000000065 0.000083697 18 1 0.000039291 0.000000018 -0.000050077 19 8 -0.000729403 -0.000024049 -0.000246126 20 1 0.000048360 -0.000000548 0.000022282 21 1 0.000048055 0.000000811 0.000021442 22 1 -0.000092393 0.000002679 -0.000052858 23 1 -0.000092527 -0.000002594 -0.000052863 ------------------------------------------------------------------- Cartesian Forces: Max 0.000862492 RMS 0.000270266 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000075 at pt 35 Maximum DWI gradient std dev = 0.017016394 at pt 47 Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27392 NET REACTION COORDINATE UP TO THIS POINT = 8.20254 # OF POINTS ALONG THE PATH = 70 # 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 0.916589 0.731355 1.460099 2 6 0 1.538529 1.421133 0.492424 3 6 0 2.287348 0.771160 -0.633046 4 6 0 2.287855 -0.771990 -0.632108 5 6 0 1.537723 -1.421100 0.492983 6 6 0 0.915954 -0.730592 1.460246 7 1 0 0.382962 1.225923 2.268866 8 1 0 1.537641 2.509678 0.472608 9 1 0 1.873404 1.137213 -1.595199 10 1 0 1.875792 -1.139454 -1.594518 11 1 0 1.535908 -2.509649 0.473385 12 1 0 0.381524 -1.224536 2.268863 13 6 0 -1.101949 -0.672427 -1.197425 14 8 0 -1.993587 -1.166908 -0.232337 15 6 0 -2.567380 -0.000199 0.427516 16 6 0 -1.102113 0.672835 -1.197236 17 1 0 -3.649891 -0.000295 0.248972 18 1 0 -2.241462 -0.000315 1.475842 19 8 0 -1.993847 1.166832 -0.231991 20 1 0 3.338328 -1.133374 -0.603600 21 1 0 3.337626 1.133237 -0.606772 22 1 0 -0.599783 -1.449744 -1.729147 23 1 0 -0.600173 1.450431 -1.728764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341267 0.000000 3 C 2.502363 1.499959 0.000000 4 C 2.918517 2.576014 1.543150 0.000000 5 C 2.440120 2.842233 2.576020 1.499957 0.000000 6 C 1.461947 2.440123 2.918536 2.502353 1.341267 7 H 1.087869 2.128190 3.500656 4.004487 3.390275 8 H 2.126800 1.088726 2.192482 3.542959 3.930831 9 H 3.227237 2.133288 1.109542 2.178158 3.319360 10 H 3.708191 3.320493 2.178130 1.109531 2.133371 11 H 3.444019 3.930828 3.542958 2.192486 1.088726 12 H 2.183095 3.390275 4.004503 3.500647 2.128188 13 C 3.620432 3.769709 3.726902 3.438061 3.222709 14 O 3.864825 4.438365 4.716257 4.318162 3.613980 15 C 3.706675 4.345444 5.028734 5.029092 4.344550 16 C 3.337666 3.223025 3.437502 3.728105 3.769633 17 H 4.780678 5.385112 6.051769 6.052160 5.384196 18 H 3.241740 4.156437 5.054969 5.055062 4.155344 19 O 3.394621 3.614848 4.318105 4.717213 4.437901 20 H 3.687938 3.311502 2.175471 1.111263 2.127782 21 H 3.208564 2.127878 1.111249 2.175443 3.312665 22 H 4.150646 4.213037 3.803863 3.162482 3.083441 23 H 3.603676 3.083598 3.162243 3.805590 4.213365 6 7 8 9 10 6 C 0.000000 7 H 2.183093 0.000000 8 H 3.444020 2.491557 0.000000 9 H 3.706906 4.142497 2.504440 0.000000 10 H 3.228009 4.769621 4.207555 2.276669 0.000000 11 H 2.126801 4.302038 5.019327 4.206250 2.503832 12 H 1.087868 2.450459 4.302034 4.768075 4.143162 13 C 3.337443 4.221832 4.458950 3.505102 3.040187 14 O 3.394207 4.198767 5.146242 4.703189 4.102242 15 C 3.705889 3.687609 4.811726 5.010553 5.012814 16 C 3.620001 3.811197 3.623627 3.037716 3.508581 17 H 4.779901 4.674130 5.767189 5.933100 5.935429 18 H 3.240806 3.003357 4.646307 5.259029 5.260849 19 O 3.864043 3.450652 3.843319 4.100590 4.706330 20 H 3.207739 4.748845 4.203870 2.878340 1.766626 21 H 3.689298 4.124067 2.509900 1.766621 2.877104 22 H 3.603729 4.910100 5.009324 3.581472 2.498574 23 H 4.150335 4.122863 3.246273 2.496903 3.585517 11 12 13 14 15 11 H 0.000000 12 H 2.491558 0.000000 13 C 3.622882 3.810599 0.000000 14 O 3.841658 3.449707 1.403896 0.000000 15 C 4.810033 3.685864 2.289063 1.458031 0.000000 16 C 4.458512 4.220787 1.345262 2.260622 2.289061 17 H 5.765391 4.672369 3.005967 2.082303 1.097137 18 H 4.644373 3.001276 2.982714 2.083328 1.097820 19 O 5.145215 4.197059 2.260623 2.333740 1.458030 20 H 2.510526 4.123353 4.503461 5.344930 6.101202 21 H 4.205181 4.750464 4.828987 5.818308 6.101108 22 H 3.245877 4.122835 1.067296 2.064734 3.259419 23 H 5.009444 4.909195 2.245134 3.321349 3.259413 16 17 18 19 20 16 C 0.000000 17 H 3.005960 0.000000 18 H 2.982716 1.867855 0.000000 19 O 1.403895 2.082305 2.083325 0.000000 20 H 4.830353 7.130635 6.061515 5.819032 0.000000 21 H 4.502433 7.130399 6.062050 5.344736 2.266614 22 H 2.245129 3.913696 3.881740 3.321349 4.107999 23 H 1.067296 3.913672 3.881752 2.064724 4.842916 21 22 23 21 H 0.000000 22 H 4.840940 0.000000 23 H 4.106792 2.900175 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8002680 0.8129817 0.7760423 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 364.0814743769 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_TS_IRC.chk" B after Tr= 0.000504 0.000000 0.000252 Rot= 1.000000 0.000000 -0.000038 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.555346600413E-01 A.U. after 11 cycles NFock= 10 Conv=0.39D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.93D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.93D-04 Max=5.27D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.25D-05 Max=1.10D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.05D-05 Max=1.12D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.51D-06 Max=1.70D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.22D-07 Max=3.92D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.93D-08 Max=6.22D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.36D-08 Max=1.42D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.28D-09 Max=2.51D-08 NDo= 72 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 0.000360247 0.000000623 0.000110180 2 6 0.000462047 0.000000054 0.000181053 3 6 0.000505659 -0.000000785 0.000209101 4 6 0.000508849 0.000000301 0.000211509 5 6 0.000460147 -0.000000200 0.000180098 6 6 0.000358299 -0.000000560 0.000109035 7 1 0.000025993 -0.000000142 0.000005836 8 1 0.000042200 -0.000000173 0.000017260 9 1 0.000042819 -0.000000529 0.000016006 10 1 0.000043848 0.000000107 0.000016033 11 1 0.000041808 0.000000130 0.000017039 12 1 0.000025603 0.000000182 0.000005545 13 6 -0.000748515 0.000001416 -0.000396347 14 8 -0.000615746 0.000020290 -0.000198346 15 6 -0.000116755 -0.000000210 0.000139124 16 6 -0.000749159 -0.000000597 -0.000396413 17 1 0.000022531 -0.000000063 0.000063619 18 1 0.000025952 0.000000019 -0.000041724 19 8 -0.000617224 -0.000020259 -0.000198402 20 1 0.000042095 -0.000000383 0.000019456 21 1 0.000041744 0.000000705 0.000018482 22 1 -0.000081150 0.000002834 -0.000044068 23 1 -0.000081293 -0.000002758 -0.000044074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000749159 RMS 0.000232259 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000072 at pt 37 Maximum DWI gradient std dev = 0.016135008 at pt 47 Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27392 NET REACTION COORDINATE UP TO THIS POINT = 8.47646 # OF POINTS ALONG THE PATH = 71 # 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 0.924305 0.731352 1.462430 2 6 0 1.548411 1.421131 0.496185 3 6 0 2.298140 0.771149 -0.628615 4 6 0 2.298727 -0.771990 -0.627618 5 6 0 1.547557 -1.421102 0.496720 6 6 0 0.923621 -0.730588 1.462549 7 1 0 0.389592 1.225893 2.270490 8 1 0 1.548379 2.509691 0.476867 9 1 0 1.884114 1.136968 -1.590874 10 1 0 1.886808 -1.139333 -1.590186 11 1 0 1.546530 -2.509666 0.477580 12 1 0 0.388031 -1.224500 2.270411 13 6 0 -1.117653 -0.672420 -1.206027 14 8 0 -2.003330 -1.166886 -0.235466 15 6 0 -2.570294 -0.000204 0.430371 16 6 0 -1.117833 0.672847 -1.205840 17 1 0 -3.654550 -0.000314 0.263115 18 1 0 -2.233381 -0.000314 1.475261 19 8 0 -2.003615 1.166811 -0.235122 20 1 0 3.349117 -1.133473 -0.598582 21 1 0 3.348302 1.133434 -0.602043 22 1 0 -0.619000 -1.449652 -1.741175 23 1 0 -0.619429 1.450368 -1.740799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341243 0.000000 3 C 2.502294 1.499915 0.000000 4 C 2.918454 2.575982 1.543140 0.000000 5 C 2.440103 2.842233 2.575989 1.499912 0.000000 6 C 1.461940 2.440105 2.918473 2.502284 1.341243 7 H 1.087864 2.128177 3.500594 4.004417 3.390240 8 H 2.126803 1.088732 2.192432 3.542928 3.930844 9 H 3.226209 2.132899 1.109587 2.178047 3.318892 10 H 3.707336 3.320155 2.178016 1.109575 2.132993 11 H 3.444023 3.930841 3.542927 2.192437 1.088732 12 H 2.183067 3.390239 4.004433 3.500584 2.128176 13 C 3.641543 3.793201 3.752991 3.466428 3.250111 14 O 3.880361 4.455109 4.734256 4.337904 3.634490 15 C 3.716523 4.357551 5.041635 5.042059 4.356611 16 C 3.360568 3.250488 3.465793 3.754301 3.793104 17 H 4.789531 5.398669 6.068348 6.068805 5.397697 18 H 3.241370 4.157047 5.055307 5.055450 4.155920 19 O 3.412334 3.635433 4.337796 4.735309 4.454628 20 H 3.688504 3.311655 2.175555 1.111230 2.127917 21 H 3.209281 2.128023 1.111214 2.175524 3.312947 22 H 4.171530 4.236135 3.831377 3.195679 3.114958 23 H 3.627778 3.115201 3.195387 3.833234 4.236468 6 7 8 9 10 6 C 0.000000 7 H 2.183064 0.000000 8 H 3.444024 2.491588 0.000000 9 H 3.705902 4.141453 2.504524 0.000000 10 H 3.227072 4.768728 4.207448 2.276303 0.000000 11 H 2.126805 4.302026 5.019357 4.205996 2.503848 12 H 1.087863 2.450393 4.302022 4.767003 4.142196 13 C 3.360281 4.238107 4.479475 3.525989 3.064698 14 O 3.411840 4.210852 5.161324 4.717743 4.119368 15 C 3.715683 3.694628 4.823402 5.021986 5.024542 16 C 3.641081 3.829238 3.648861 3.061919 3.529813 17 H 4.788694 4.678485 5.780682 5.950419 5.953044 18 H 3.240389 3.002658 4.647432 5.258171 5.260255 19 O 3.879551 3.465403 3.863537 4.117450 4.721217 20 H 3.208365 4.749418 4.203795 2.878503 1.766822 21 H 3.690013 4.124799 2.509553 1.766818 2.877127 22 H 3.627752 4.926383 5.029278 3.602607 2.529460 23 H 4.171212 4.142336 3.277132 2.527533 3.607001 11 12 13 14 15 11 H 0.000000 12 H 2.491588 0.000000 13 C 3.647997 3.828511 0.000000 14 O 3.861735 3.464295 1.403891 0.000000 15 C 4.821605 3.692741 2.289069 1.458058 0.000000 16 C 4.478964 4.236965 1.345267 2.260608 2.289067 17 H 5.778761 4.676572 3.007648 2.082306 1.097080 18 H 4.645421 3.000449 2.980919 2.083362 1.097864 19 O 5.160228 4.209041 2.260610 2.333697 1.458057 20 H 2.510249 4.124007 4.531401 5.364853 6.114120 21 H 4.205252 4.751216 4.854963 5.836593 6.113984 22 H 3.276588 4.142176 1.067299 2.064821 3.259457 23 H 5.029359 4.925413 2.245092 3.321330 3.259450 16 17 18 19 20 16 C 0.000000 17 H 3.007641 0.000000 18 H 2.980922 1.867892 0.000000 19 O 1.403889 2.082308 2.083358 0.000000 20 H 4.856459 7.146881 6.062108 5.837392 0.000000 21 H 4.530240 7.146595 6.062653 5.364584 2.266910 22 H 2.245087 3.915650 3.879724 3.321330 4.141430 23 H 1.067299 3.915624 3.879737 2.064810 4.871370 21 22 23 21 H 0.000000 22 H 4.869234 0.000000 23 H 4.140060 2.900020 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7973354 0.8056763 0.7699257 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 363.5635537225 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_TS_IRC.chk" B after Tr= 0.000487 0.000000 0.000228 Rot= 1.000000 0.000000 -0.000031 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.556790125080E-01 A.U. after 11 cycles NFock= 10 Conv=0.40D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.93D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.92D-04 Max=5.26D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.22D-05 Max=1.10D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.05D-05 Max=1.10D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.49D-06 Max=1.68D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.17D-07 Max=3.87D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.80D-08 Max=6.14D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.34D-08 Max=1.40D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.26D-09 Max=2.49D-08 NDo= 72 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 0.000314525 0.000000640 0.000093505 2 6 0.000398793 -0.000000078 0.000152769 3 6 0.000437103 -0.000000659 0.000176900 4 6 0.000440898 0.000000168 0.000179728 5 6 0.000396650 -0.000000068 0.000151627 6 6 0.000312272 -0.000000603 0.000092150 7 1 0.000022778 -0.000000129 0.000004859 8 1 0.000036208 -0.000000176 0.000014490 9 1 0.000037465 -0.000000472 0.000013396 10 1 0.000038687 -0.000000015 0.000013438 11 1 0.000035762 0.000000126 0.000014227 12 1 0.000022328 0.000000175 0.000004508 13 6 -0.000643872 0.000000954 -0.000329678 14 8 -0.000521879 0.000017128 -0.000161569 15 6 -0.000123778 -0.000000195 0.000097096 16 6 -0.000644551 -0.000000133 -0.000329775 17 1 0.000016437 -0.000000062 0.000048060 18 1 0.000016056 0.000000022 -0.000034721 19 8 -0.000523426 -0.000017081 -0.000161663 20 1 0.000036473 -0.000000231 0.000016905 21 1 0.000036068 0.000000626 0.000015761 22 1 -0.000070423 0.000002882 -0.000036005 23 1 -0.000070575 -0.000002817 -0.000036010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000644551 RMS 0.000198686 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000064 at pt 47 Maximum DWI gradient std dev = 0.015446612 at pt 71 Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27393 NET REACTION COORDINATE UP TO THIS POINT = 8.75039 # OF POINTS ALONG THE PATH = 72 # 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 0.932178 0.731350 1.464735 2 6 0 1.558391 1.421127 0.499883 3 6 0 2.309058 0.771138 -0.624235 4 6 0 2.309758 -0.771992 -0.623155 5 6 0 1.557475 -1.421104 0.500385 6 6 0 0.931427 -0.730584 1.464814 7 1 0 0.396379 1.225862 2.272085 8 1 0 1.559167 2.509701 0.481037 9 1 0 1.895009 1.136715 -1.586627 10 1 0 1.898128 -1.139250 -1.585929 11 1 0 1.557160 -2.509680 0.481660 12 1 0 0.394648 -1.224463 2.271899 13 6 0 -1.133379 -0.672412 -1.214403 14 8 0 -2.013068 -1.166868 -0.238422 15 6 0 -2.573841 -0.000210 0.432735 16 6 0 -1.133578 0.672861 -1.214220 17 1 0 -3.659572 -0.000337 0.275650 18 1 0 -2.227069 -0.000312 1.474432 19 8 0 -2.013385 1.166794 -0.238082 20 1 0 3.360074 -1.133541 -0.593465 21 1 0 3.359101 1.133641 -0.597328 22 1 0 -0.638213 -1.449562 -1.752907 23 1 0 -0.638689 1.450314 -1.752542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341222 0.000000 3 C 2.502235 1.499876 0.000000 4 C 2.918399 2.575954 1.543131 0.000000 5 C 2.440087 2.842231 2.575961 1.499873 0.000000 6 C 1.461934 2.440089 2.918418 2.502225 1.341222 7 H 1.087859 2.128169 3.500541 4.004355 3.390205 8 H 2.126807 1.088737 2.192387 3.542899 3.930852 9 H 3.225241 2.132540 1.109632 2.177948 3.318431 10 H 3.706583 3.319874 2.177913 1.109617 2.132649 11 H 3.444026 3.930849 3.542898 2.192391 1.088737 12 H 2.183038 3.390205 4.004371 3.500531 2.128167 13 C 3.662629 3.816715 3.779221 3.494952 3.277459 14 O 3.895953 4.471928 4.752420 4.357841 3.655031 15 C 3.727246 4.370360 5.055182 5.055699 4.369357 16 C 3.383425 3.277918 3.494207 3.780677 3.816585 17 H 4.799318 5.412761 6.085188 6.085739 5.411716 18 H 3.242879 4.159320 5.057271 5.057486 4.158148 19 O 3.430093 3.656072 4.357657 4.753603 4.471420 20 H 3.688995 3.311767 2.175634 1.111199 2.128042 21 H 3.209969 2.128163 1.111181 2.175598 3.313239 22 H 4.192341 4.259224 3.858992 3.228928 3.146297 23 H 3.651767 3.146654 3.228555 3.861023 4.259560 6 7 8 9 10 6 C 0.000000 7 H 2.183036 0.000000 8 H 3.444027 2.491620 0.000000 9 H 3.704941 4.140471 2.504619 0.000000 10 H 3.226229 4.767943 4.207385 2.275967 0.000000 11 H 2.126809 4.302012 5.019381 4.205728 2.503849 12 H 1.087858 2.450326 4.302008 4.765970 4.141322 13 C 3.383048 4.254316 4.500018 3.547199 3.089661 14 O 3.429492 4.222942 5.176451 4.732570 4.136907 15 C 3.726330 3.702521 4.835673 5.033988 5.036956 16 C 3.662120 3.847194 3.674064 3.086452 3.551501 17 H 4.798401 4.684021 5.794628 5.967775 5.970816 18 H 3.241835 3.003703 4.650009 5.258749 5.261202 19 O 3.895102 3.480142 3.883768 4.134613 4.736504 20 H 3.208927 4.749911 4.203692 2.878689 1.767004 21 H 3.690713 4.125501 2.509218 1.767000 2.877118 22 H 3.651634 4.942554 5.049232 3.624043 2.560703 23 H 4.192011 4.161654 3.307830 2.558417 3.628918 11 12 13 14 15 11 H 0.000000 12 H 2.491620 0.000000 13 C 3.673035 3.846288 0.000000 14 O 3.881777 3.478812 1.403880 0.000000 15 C 4.833736 3.700439 2.289072 1.458084 0.000000 16 C 4.499405 4.253039 1.345272 2.260594 2.289069 17 H 5.792542 4.681901 3.008920 2.082316 1.097037 18 H 4.647894 3.001317 2.979549 2.083391 1.097899 19 O 5.175257 4.220988 2.260596 2.333662 1.458082 20 H 2.510010 4.124600 4.559532 5.384963 6.127713 21 H 4.205353 4.751958 4.881085 5.855029 6.127515 22 H 3.307084 4.161314 1.067305 2.064899 3.259495 23 H 5.049254 4.941492 2.245055 3.321312 3.259488 16 17 18 19 20 16 C 0.000000 17 H 3.008913 0.000000 18 H 2.979552 1.867924 0.000000 19 O 1.403879 2.082318 2.083387 0.000000 20 H 4.882759 7.163445 6.064369 5.855929 0.000000 21 H 4.558184 7.163084 6.064927 5.384586 2.267186 22 H 2.245050 3.917131 3.878209 3.321313 4.174982 23 H 1.067304 3.917102 3.878224 2.064888 4.899987 21 22 23 21 H 0.000000 22 H 4.897635 0.000000 23 H 4.173383 2.899876 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7945850 0.7983764 0.7637585 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 363.0451066993 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_TS_IRC.chk" B after Tr= 0.000475 0.000000 0.000208 Rot= 1.000000 0.000000 -0.000024 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.558021199017E-01 A.U. after 11 cycles NFock= 10 Conv=0.36D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.94D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.92D-04 Max=5.25D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.19D-05 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.04D-05 Max=1.07D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.48D-06 Max=1.67D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.11D-07 Max=3.82D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.68D-08 Max=6.10D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.31D-08 Max=1.38D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.24D-09 Max=2.46D-08 NDo= 72 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 0.000272908 0.000000672 0.000078168 2 6 0.000342511 -0.000000202 0.000127734 3 6 0.000376003 -0.000000566 0.000148415 4 6 0.000380595 0.000000048 0.000151803 5 6 0.000340028 0.000000056 0.000126331 6 6 0.000270242 -0.000000661 0.000076534 7 1 0.000019839 -0.000000115 0.000003949 8 1 0.000030940 -0.000000184 0.000012071 9 1 0.000032635 -0.000000451 0.000011122 10 1 0.000034113 -0.000000121 0.000011188 11 1 0.000030418 0.000000123 0.000011748 12 1 0.000019311 0.000000169 0.000003517 13 6 -0.000548190 0.000000625 -0.000269829 14 8 -0.000443322 0.000014477 -0.000132717 15 6 -0.000126228 -0.000000183 0.000065281 16 6 -0.000548926 0.000000215 -0.000269972 17 1 0.000011662 -0.000000063 0.000036021 18 1 0.000008762 0.000000026 -0.000028911 19 8 -0.000444984 -0.000014411 -0.000132860 20 1 0.000031474 -0.000000082 0.000014687 21 1 0.000031005 0.000000572 0.000013317 22 1 -0.000060316 0.000002812 -0.000028795 23 1 -0.000060482 -0.000002756 -0.000028801 ------------------------------------------------------------------- Cartesian Forces: Max 0.000548926 RMS 0.000169100 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000059 at pt 16 Maximum DWI gradient std dev = 0.014970578 at pt 71 Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27393 NET REACTION COORDINATE UP TO THIS POINT = 9.02431 # OF POINTS ALONG THE PATH = 73 # 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 0.940203 0.731347 1.466988 2 6 0 1.568480 1.421122 0.503503 3 6 0 2.320117 0.771127 -0.619918 4 6 0 2.320981 -0.771996 -0.618721 5 6 0 1.567476 -1.421105 0.503956 6 6 0 0.939359 -0.730581 1.467009 7 1 0 0.403318 1.225831 2.273627 8 1 0 1.570022 2.509707 0.485106 9 1 0 1.906098 1.136441 -1.582473 10 1 0 1.909831 -1.139218 -1.581760 11 1 0 1.567794 -2.509692 0.485598 12 1 0 0.401346 -1.224426 2.273287 13 6 0 -1.149053 -0.672401 -1.222471 14 8 0 -2.022875 -1.166853 -0.241251 15 6 0 -2.578044 -0.000216 0.434636 16 6 0 -1.149277 0.672877 -1.222292 17 1 0 -3.665028 -0.000364 0.286708 18 1 0 -2.222444 -0.000308 1.473381 19 8 0 -2.023232 1.166782 -0.240917 20 1 0 3.371236 -1.133565 -0.588204 21 1 0 3.370034 1.133871 -0.592642 22 1 0 -0.657274 -1.449475 -1.764195 23 1 0 -0.657813 1.450269 -1.763845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341203 0.000000 3 C 2.502183 1.499842 0.000000 4 C 2.918351 2.575929 1.543124 0.000000 5 C 2.440072 2.842228 2.575936 1.499839 0.000000 6 C 1.461928 2.440075 2.918370 2.502172 1.341203 7 H 1.087854 2.128164 3.500497 4.004301 3.390173 8 H 2.126812 1.088742 2.192346 3.542873 3.930858 9 H 3.224324 2.132211 1.109675 2.177861 3.317966 10 H 3.705949 3.319666 2.177819 1.109658 2.132342 11 H 3.444028 3.930855 3.542871 2.192351 1.088742 12 H 2.183010 3.390172 4.004316 3.500486 2.128162 13 C 3.683570 3.840158 3.805521 3.523574 3.304640 14 O 3.911660 4.488887 4.770822 4.378069 3.675677 15 C 3.738850 4.383903 5.069422 5.070074 4.382815 16 C 3.406108 3.305215 3.522670 3.807184 3.839980 17 H 4.810054 5.427451 6.102387 6.103075 5.426306 18 H 3.246182 4.163200 5.060818 5.061137 4.161964 19 O 3.447969 3.676853 4.377770 4.772189 4.488339 20 H 3.689394 3.311824 2.175708 1.111170 2.128154 21 H 3.210635 2.128296 1.111149 2.175665 3.313555 22 H 4.212892 4.282145 3.886554 3.262069 3.177236 23 H 3.675430 3.177750 3.261575 3.888828 4.282479 6 7 8 9 10 6 C 0.000000 7 H 2.183007 0.000000 8 H 3.444029 2.491655 0.000000 9 H 3.704011 4.139547 2.504733 0.000000 10 H 3.225492 4.767290 4.207381 2.275662 0.000000 11 H 2.126813 4.301998 5.019400 4.205432 2.503829 12 H 1.087853 2.450258 4.301993 4.764961 4.140553 13 C 3.405606 4.270345 4.520509 3.568678 3.115089 14 O 3.447219 4.235088 5.191686 4.747723 4.154986 15 C 3.737827 3.711280 4.848578 5.046608 5.050168 16 C 3.682993 3.864940 3.699153 3.111261 3.573661 17 H 4.809024 4.690719 5.809093 5.985283 5.988924 18 H 3.245049 3.006400 4.653994 5.260733 5.263716 19 O 3.910748 3.494934 3.904105 4.152148 4.752314 20 H 3.209411 4.750301 4.203545 2.878910 1.767170 21 H 3.691412 4.126180 2.508886 1.767167 2.877061 22 H 3.675150 4.958440 5.069056 3.645664 2.592214 23 H 4.212539 4.180616 3.338178 2.589406 3.651218 11 12 13 14 15 11 H 0.000000 12 H 2.491655 0.000000 13 C 3.697891 3.863779 0.000000 14 O 3.901849 3.493289 1.403866 0.000000 15 C 4.846446 3.708920 2.289072 1.458108 0.000000 16 C 4.519747 4.268871 1.345278 2.260580 2.289069 17 H 5.806781 4.688306 3.009880 2.082331 1.097003 18 H 4.651734 3.003762 2.978505 2.083416 1.097927 19 O 5.190352 4.232927 2.260582 2.333635 1.458105 20 H 2.509817 4.125122 4.587808 5.405360 6.142036 21 H 4.205499 4.752707 4.907285 5.873693 6.141749 22 H 3.337147 4.180022 1.067313 2.064969 3.259535 23 H 5.068985 4.957242 2.245024 3.321297 3.259527 16 17 18 19 20 16 C 0.000000 17 H 3.009873 0.000000 18 H 2.978509 1.867951 0.000000 19 O 1.403865 2.082333 2.083411 0.000000 20 H 4.909210 7.180433 6.068250 5.874733 0.000000 21 H 4.586191 7.179961 6.068824 5.404823 2.267440 22 H 2.245018 3.918253 3.877079 3.321298 4.208521 23 H 1.067312 3.918219 3.877097 2.064957 4.928647 21 22 23 21 H 0.000000 22 H 4.925994 0.000000 23 H 4.206587 2.899744 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7920536 0.7910816 0.7575357 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 362.5265472667 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_TS_IRC.chk" B after Tr= 0.000468 0.000000 0.000193 Rot= 1.000000 0.000001 -0.000018 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.559064965055E-01 A.U. after 11 cycles NFock= 10 Conv=0.37D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.94D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.91D-04 Max=5.25D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.16D-05 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.04D-05 Max=1.05D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.46D-06 Max=1.66D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.06D-07 Max=3.77D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.56D-08 Max=6.05D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.29D-08 Max=1.36D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.22D-09 Max=2.44D-08 NDo= 72 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 0.000235175 0.000000706 0.000064056 2 6 0.000292639 -0.000000326 0.000105618 3 6 0.000321923 -0.000000504 0.000123359 4 6 0.000327615 -0.000000071 0.000127524 5 6 0.000289674 0.000000179 0.000103842 6 6 0.000231927 -0.000000727 0.000062024 7 1 0.000017160 -0.000000101 0.000003093 8 1 0.000026321 -0.000000192 0.000009959 9 1 0.000028293 -0.000000466 0.000009147 10 1 0.000030132 -0.000000222 0.000009260 11 1 0.000025692 0.000000118 0.000009554 12 1 0.000016524 0.000000170 0.000002545 13 6 -0.000461560 0.000000422 -0.000216838 14 8 -0.000377193 0.000012174 -0.000109375 15 6 -0.000125683 -0.000000175 0.000041280 16 6 -0.000462373 0.000000463 -0.000217030 17 1 0.000007839 -0.000000065 0.000026629 18 1 0.000003379 0.000000031 -0.000023984 19 8 -0.000379040 -0.000012083 -0.000109592 20 1 0.000027056 0.000000075 0.000012822 21 1 0.000026512 0.000000549 0.000011137 22 1 -0.000050913 0.000002622 -0.000022512 23 1 -0.000051098 -0.000002578 -0.000022516 ------------------------------------------------------------------- Cartesian Forces: Max 0.000462373 RMS 0.000143100 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 74 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000054 at pt 12 Maximum DWI gradient std dev = 0.014628415 at pt 71 Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27392 NET REACTION COORDINATE UP TO THIS POINT = 9.29824 # OF POINTS ALONG THE PATH = 74 # 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 0.948376 0.731344 1.469155 2 6 0 1.578693 1.421116 0.507023 3 6 0 2.331339 0.771114 -0.615679 4 6 0 2.332448 -0.772002 -0.614308 5 6 0 1.577561 -1.421108 0.507403 6 6 0 0.947394 -0.730579 1.469090 7 1 0 0.410400 1.225799 2.275078 8 1 0 1.580972 2.509710 0.489059 9 1 0 1.917393 1.136125 -1.578429 10 1 0 1.922040 -1.139258 -1.577695 11 1 0 1.578418 -2.509703 0.489355 12 1 0 0.408069 -1.224388 2.274507 13 6 0 -1.164600 -0.672387 -1.230136 14 8 0 -2.032817 -1.166841 -0.243980 15 6 0 -2.582959 -0.000224 0.436086 16 6 0 -1.164857 0.672897 -1.229965 17 1 0 -3.671000 -0.000400 0.296340 18 1 0 -2.219509 -0.000301 1.472133 19 8 0 -2.033228 1.166773 -0.243655 20 1 0 3.382660 -1.133524 -0.582719 21 1 0 3.381115 1.134141 -0.588015 22 1 0 -0.676031 -1.449389 -1.774879 23 1 0 -0.676655 1.450236 -1.774554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341187 0.000000 3 C 2.502139 1.499812 0.000000 4 C 2.918308 2.575907 1.543118 0.000000 5 C 2.440059 2.842224 2.575914 1.499809 0.000000 6 C 1.461923 2.440061 2.918329 2.502127 1.341187 7 H 1.087850 2.128163 3.500460 4.004252 3.390141 8 H 2.126817 1.088745 2.192308 3.542848 3.930863 9 H 3.223447 2.131911 1.109717 2.177785 3.317472 10 H 3.705464 3.319555 2.177733 1.109696 2.132073 11 H 3.444031 3.930859 3.542845 2.192314 1.088746 12 H 2.182982 3.390140 4.004269 3.500449 2.128161 13 C 3.704227 3.863435 3.831819 3.552254 3.331527 14 O 3.927525 4.506055 4.789539 4.398702 3.696493 15 C 3.751367 4.398249 5.084437 5.085293 4.397037 16 C 3.428472 3.332270 3.551110 3.833786 3.863180 17 H 4.821782 5.442827 6.120055 6.120951 5.441539 18 H 3.251278 4.168717 5.065990 5.066465 4.167389 19 O 3.466018 3.697862 4.398226 4.791176 4.505443 20 H 3.689669 3.311800 2.175778 1.111144 2.128251 21 H 3.211294 2.128423 1.111118 2.175724 3.313916 22 H 4.232972 4.304725 3.913906 3.294955 3.207536 23 H 3.698538 3.208276 3.294272 3.916531 4.305047 6 7 8 9 10 6 C 0.000000 7 H 2.182979 0.000000 8 H 3.444032 2.491692 0.000000 9 H 3.703087 4.138670 2.504880 0.000000 10 H 3.224880 4.766803 4.207466 2.275388 0.000000 11 H 2.126818 4.301983 5.019415 4.205080 2.503775 12 H 1.087849 2.450188 4.301978 4.763948 4.139905 13 C 3.427787 4.286054 4.540874 3.590362 3.141037 14 O 3.465053 4.247316 5.207096 4.763252 4.173782 15 C 3.750188 3.720917 4.862191 5.059914 5.064359 16 C 3.703545 3.882327 3.724044 3.136283 3.596353 17 H 4.820587 4.698595 5.824174 6.003047 6.007587 18 H 3.250013 3.010725 4.659425 5.264157 5.267931 19 O 3.926518 3.509818 3.924639 4.170128 4.768814 20 H 3.209799 4.750552 4.203326 2.879193 1.767320 21 H 3.692134 4.126845 2.508544 1.767316 2.876927 22 H 3.698044 4.973844 5.088610 3.667332 2.623936 23 H 4.232578 4.198998 3.367983 2.620347 3.673888 11 12 13 14 15 11 H 0.000000 12 H 2.491691 0.000000 13 C 3.722436 3.880788 0.000000 14 O 3.922000 3.507708 1.403848 0.000000 15 C 4.859773 3.718148 2.289070 1.458129 0.000000 16 C 4.539886 4.284287 1.345284 2.260566 2.289068 17 H 5.821533 4.695753 3.010604 2.082348 1.096978 18 H 4.656952 3.007717 2.977715 2.083437 1.097947 19 O 5.205552 4.244847 2.260568 2.333614 1.458127 20 H 2.509682 4.125554 4.616207 5.426163 6.157187 21 H 4.205715 4.753493 4.933496 5.892668 6.156765 22 H 3.366536 4.198027 1.067322 2.065031 3.259574 23 H 5.088395 4.972438 2.244996 3.321284 3.259565 16 17 18 19 20 16 C 0.000000 17 H 3.010595 0.000000 18 H 2.977720 1.867971 0.000000 19 O 1.403848 2.082350 2.083432 0.000000 20 H 4.935787 7.197974 6.073788 5.893910 0.000000 21 H 4.614185 7.197332 6.074385 5.425381 2.267671 22 H 2.244991 3.919101 3.876243 3.321285 4.241933 23 H 1.067321 3.919062 3.876265 2.065017 4.957250 21 22 23 21 H 0.000000 22 H 4.954161 0.000000 23 H 4.239492 2.899626 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7897885 0.7837906 0.7512493 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 362.0082352068 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_TS_IRC.chk" B after Tr= 0.000465 0.000000 0.000180 Rot= 1.000000 0.000001 -0.000012 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.559944273624E-01 A.U. after 11 cycles NFock= 10 Conv=0.35D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.94D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.90D-04 Max=5.25D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.14D-05 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.04D-05 Max=1.03D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.45D-06 Max=1.64D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.01D-07 Max=3.72D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.45D-08 Max=6.01D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.26D-08 Max=1.34D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.20D-09 Max=2.42D-08 NDo= 72 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 0.000201104 0.000000749 0.000051038 2 6 0.000248738 -0.000000469 0.000086198 3 6 0.000274313 -0.000000476 0.000101379 4 6 0.000281606 -0.000000213 0.000106684 5 6 0.000245062 0.000000323 0.000083852 6 6 0.000197003 -0.000000812 0.000048424 7 1 0.000014725 -0.000000087 0.000002282 8 1 0.000022305 -0.000000205 0.000008134 9 1 0.000024373 -0.000000524 0.000007441 10 1 0.000026752 -0.000000325 0.000007649 11 1 0.000021519 0.000000112 0.000007605 12 1 0.000013937 0.000000183 0.000001554 13 6 -0.000383827 0.000000329 -0.000170476 14 8 -0.000321118 0.000010056 -0.000089835 15 6 -0.000123426 -0.000000170 0.000023205 16 6 -0.000384765 0.000000637 -0.000170742 17 1 0.000004583 -0.000000071 0.000019201 18 1 -0.000000603 0.000000040 -0.000019612 19 8 -0.000323247 -0.000009933 -0.000090151 20 1 0.000023165 0.000000260 0.000011322 21 1 0.000022540 0.000000566 0.000009172 22 1 -0.000042263 0.000002321 -0.000017160 23 1 -0.000042475 -0.000002290 -0.000017163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000384765 RMS 0.000120344 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000046 at pt 16 Maximum DWI gradient std dev = 0.014239535 at pt 95 Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27392 NET REACTION COORDINATE UP TO THIS POINT = 9.57215 # OF POINTS ALONG THE PATH = 75 # 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 0.956686 0.731340 1.471187 2 6 0 1.589052 1.421107 0.510416 3 6 0 2.342747 0.771099 -0.611544 4 6 0 2.344241 -0.772012 -0.609902 5 6 0 1.587725 -1.421112 0.510679 6 6 0 0.955490 -0.730578 1.470986 7 1 0 0.417609 1.225767 2.276387 8 1 0 1.592063 2.509711 0.492887 9 1 0 1.928879 1.135726 -1.574519 10 1 0 1.934957 -1.139411 -1.573751 11 1 0 1.589008 -2.509714 0.492871 12 1 0 0.414722 -1.224349 2.275454 13 6 0 -1.179929 -0.672367 -1.237287 14 8 0 -2.042956 -1.166830 -0.246617 15 6 0 -2.588680 -0.000234 0.437076 16 6 0 -1.180234 0.672923 -1.237128 17 1 0 -3.677599 -0.000448 0.304513 18 1 0 -2.218373 -0.000290 1.470707 19 8 0 -2.043443 1.166767 -0.246308 20 1 0 3.394439 -1.133379 -0.576875 21 1 0 3.392356 1.134490 -0.583506 22 1 0 -0.694309 -1.449301 -1.784778 23 1 0 -0.695053 1.450219 -1.784492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341173 0.000000 3 C 2.502101 1.499787 0.000000 4 C 2.918271 2.575887 1.543112 0.000000 5 C 2.440048 2.842219 2.575894 1.499783 0.000000 6 C 1.461918 2.440050 2.918295 2.502087 1.341174 7 H 1.087846 2.128166 3.500431 4.004209 3.390112 8 H 2.126823 1.088749 2.192273 3.542826 3.930865 9 H 3.222578 2.131637 1.109757 2.177723 3.316905 10 H 3.705181 3.319587 2.177655 1.109730 2.131848 11 H 3.444033 3.930861 3.542822 2.192280 1.088749 12 H 2.182954 3.390110 4.004229 3.500419 2.128164 13 C 3.724425 3.886432 3.858029 3.580965 3.357962 14 O 3.943571 4.523495 4.808652 4.419882 3.717526 15 C 3.764865 4.413507 5.100346 5.101521 4.412105 16 C 3.450335 3.358964 3.579439 3.860463 3.886053 17 H 4.834588 5.459014 6.138323 6.139546 5.457511 18 H 3.258264 4.176004 5.072930 5.073651 4.174538 19 O 3.484273 3.719186 4.419118 4.810700 4.522778 20 H 3.689765 3.311649 2.175843 1.111122 2.128328 21 H 3.211974 2.128548 1.111089 2.175773 3.314368 22 H 4.252327 4.326766 3.940858 3.327437 3.236911 23 H 3.720817 3.237992 3.326446 3.944018 4.327058 6 7 8 9 10 6 C 0.000000 7 H 2.182950 0.000000 8 H 3.444035 2.491732 0.000000 9 H 3.702117 4.137815 2.505083 0.000000 10 H 3.224426 4.766547 4.207690 2.275145 0.000000 11 H 2.126824 4.301967 5.019426 4.204622 2.503665 12 H 1.087846 2.450117 4.301962 4.762868 4.139410 13 C 3.449368 4.301272 4.561037 3.612147 3.167626 14 O 3.482981 4.259630 5.222756 4.779180 4.193547 15 C 3.763444 3.731476 4.876633 5.073978 5.079808 16 C 3.723575 3.899170 3.748650 3.161424 3.619707 17 H 4.833142 4.707719 5.840010 6.021149 6.027097 18 H 3.256796 3.016742 4.666439 5.269120 5.274132 19 O 3.942412 3.524805 3.945480 4.188609 4.786254 20 H 3.210055 4.750598 4.202981 2.879583 1.767452 21 H 3.692930 4.127522 2.508168 1.767448 2.876668 22 H 3.719999 4.988528 5.107742 3.688860 2.655862 23 H 4.251859 4.216531 3.397040 2.651040 3.696965 11 12 13 14 15 11 H 0.000000 12 H 2.491729 0.000000 13 C 3.746505 3.897043 0.000000 14 O 3.942251 3.521979 1.403829 0.000000 15 C 4.873775 3.728072 2.289068 1.458149 0.000000 16 C 4.559690 4.299042 1.345289 2.260551 2.289066 17 H 5.836870 4.704215 3.011142 2.082366 1.096958 18 H 4.663638 3.013159 2.977127 2.083456 1.097962 19 O 5.220881 4.256677 2.260554 2.333597 1.458145 20 H 2.509628 4.125865 4.644730 5.447518 6.173316 21 H 4.206052 4.754374 4.959632 5.912037 6.172680 22 H 3.394951 4.214978 1.067334 2.065086 3.259613 23 H 5.107288 4.986791 2.244974 3.321272 3.259602 16 17 18 19 20 16 C 0.000000 17 H 3.011132 0.000000 18 H 2.977133 1.867981 0.000000 19 O 1.403829 2.082369 2.083450 0.000000 20 H 4.962488 7.216238 6.081129 5.913586 0.000000 21 H 4.642073 7.215325 6.081759 5.446343 2.267879 22 H 2.244967 3.919736 3.875640 3.321274 4.275125 23 H 1.067332 3.919688 3.875668 2.065069 4.985706 21 22 23 21 H 0.000000 22 H 4.981953 0.000000 23 H 4.271881 2.899521 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7878536 0.7765023 0.7448894 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 361.4906160074 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_TS_IRC.chk" B after Tr= 0.000466 0.000000 0.000169 Rot= 1.000000 0.000001 -0.000004 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.560680031439E-01 A.U. after 11 cycles NFock= 10 Conv=0.61D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.94D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.90D-04 Max=5.24D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.11D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.04D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.44D-06 Max=1.63D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.96D-07 Max=3.67D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.34D-08 Max=5.96D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.24D-08 Max=1.32D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.18D-09 Max=2.39D-08 NDo= 72 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 0.000170568 0.000000803 0.000039040 2 6 0.000210446 -0.000000651 0.000069311 3 6 0.000232521 -0.000000508 0.000082052 4 6 0.000242294 -0.000000415 0.000089131 5 6 0.000205681 0.000000511 0.000066054 6 6 0.000165137 -0.000000934 0.000035504 7 1 0.000012541 -0.000000073 0.000001518 8 1 0.000018863 -0.000000230 0.000006586 9 1 0.000020786 -0.000000646 0.000005976 10 1 0.000024018 -0.000000438 0.000006388 11 1 0.000017835 0.000000110 0.000005861 12 1 0.000011526 0.000000221 0.000000497 13 6 -0.000314622 0.000000334 -0.000130314 14 8 -0.000273328 0.000008003 -0.000072984 15 6 -0.000120410 -0.000000170 0.000009652 16 6 -0.000315753 0.000000773 -0.000130692 17 1 0.000001578 -0.000000081 0.000013241 18 1 -0.000003541 0.000000052 -0.000015525 19 8 -0.000275903 -0.000007830 -0.000073451 20 1 0.000019721 0.000000513 0.000010218 21 1 0.000019029 0.000000640 0.000007347 22 1 -0.000034370 0.000001918 -0.000012704 23 1 -0.000034618 -0.000001905 -0.000012704 ------------------------------------------------------------------- Cartesian Forces: Max 0.000315753 RMS 0.000100546 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000040 at pt 93 Maximum DWI gradient std dev = 0.013562608 at pt 142 Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27390 NET REACTION COORDINATE UP TO THIS POINT = 9.84605 # OF POINTS ALONG THE PATH = 76 # 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 0.965120 0.731334 1.473019 2 6 0 1.599594 1.421096 0.513652 3 6 0 2.354352 0.771079 -0.607558 4 6 0 2.356486 -0.772026 -0.605468 5 6 0 1.597947 -1.421119 0.513718 6 6 0 0.963571 -0.730579 1.472591 7 1 0 0.424937 1.225732 2.277492 8 1 0 1.603379 2.509707 0.496586 9 1 0 1.940466 1.135164 -1.570776 10 1 0 1.948920 -1.139755 -1.569954 11 1 0 1.599502 -2.509726 0.496049 12 1 0 0.421133 -1.224310 2.275957 13 6 0 -1.194924 -0.672337 -1.243775 14 8 0 -2.053351 -1.166819 -0.249153 15 6 0 -2.595346 -0.000246 0.437575 16 6 0 -1.195300 0.672957 -1.243639 17 1 0 -3.684973 -0.000516 0.311092 18 1 0 -2.219266 -0.000269 1.469129 19 8 0 -2.053950 1.166764 -0.248873 20 1 0 3.406719 -1.133053 -0.570418 21 1 0 3.403743 1.134992 -0.579262 22 1 0 -0.711882 -1.449206 -1.793658 23 1 0 -0.712808 1.450223 -1.793439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341161 0.000000 3 C 2.502068 1.499764 0.000000 4 C 2.918236 2.575869 1.543108 0.000000 5 C 2.440038 2.842216 2.575877 1.499760 0.000000 6 C 1.461915 2.440040 2.918265 2.502051 1.341162 7 H 1.087844 2.128173 3.500409 4.004170 3.390084 8 H 2.126830 1.088752 2.192242 3.542806 3.930868 9 H 3.221656 2.131382 1.109796 2.177675 3.316176 10 H 3.705202 3.319849 2.177583 1.109760 2.131675 11 H 3.444036 3.930862 3.542800 2.192251 1.088752 12 H 2.182928 3.390082 4.004194 3.500394 2.128170 13 C 3.743935 3.909008 3.884016 3.609694 3.383723 14 O 3.959801 4.541275 4.828224 4.441789 3.738799 15 C 3.779454 4.429845 5.117300 5.119007 4.428136 16 C 3.471463 3.385146 3.607528 3.887213 3.908412 17 H 4.848613 5.476190 6.157330 6.159102 5.474341 18 H 3.267350 4.185321 5.081889 5.083018 4.183628 19 O 3.502755 3.740924 4.440534 4.830943 4.540378 20 H 3.689577 3.311281 2.175907 1.111106 2.128377 21 H 3.212737 2.128678 1.111060 2.175811 3.314998 22 H 4.270629 4.348015 3.967151 3.359353 3.264978 23 H 3.741924 3.266607 3.357830 3.971176 4.348238 6 7 8 9 10 6 C 0.000000 7 H 2.182922 0.000000 8 H 3.444038 2.491775 0.000000 9 H 3.701001 4.136931 2.505391 0.000000 10 H 3.224192 4.766644 4.208154 2.274935 0.000000 11 H 2.126830 4.301952 5.019435 4.203956 2.503454 12 H 1.087844 2.450045 4.301947 4.761601 4.139119 13 C 3.470034 4.315778 4.580913 3.633822 3.195094 14 O 3.500932 4.272019 5.238764 4.795455 4.214668 15 C 3.777636 3.743051 4.892100 5.088834 5.096961 16 C 3.742799 3.915238 3.772882 3.186485 3.643972 17 H 4.846755 4.718239 5.856816 6.039600 6.047888 18 H 3.265550 3.024623 4.675301 5.275757 5.282824 19 O 3.958381 3.539898 3.966770 4.207587 4.805024 20 H 3.210116 4.750314 4.202408 2.880177 1.767567 21 H 3.693900 4.128264 2.507709 1.767562 2.876187 22 H 3.740582 5.002191 5.126270 3.709932 2.688061 23 H 4.270023 4.232888 3.425120 2.681177 3.720582 11 12 13 14 15 11 H 0.000000 12 H 2.491771 0.000000 13 C 3.769854 3.912138 0.000000 14 O 3.962582 3.535895 1.403810 0.000000 15 C 4.888523 3.738599 2.289067 1.458165 0.000000 16 C 4.578963 4.312775 1.345294 2.260537 2.289064 17 H 5.852864 4.713647 3.011527 2.082384 1.096943 18 H 4.671964 3.020092 2.976710 2.083473 1.097970 19 O 5.236334 4.268259 2.260541 2.333582 1.458161 20 H 2.509705 4.126003 4.673413 5.469618 6.190645 21 H 4.206608 4.755475 4.985554 5.931878 6.189652 22 H 3.421981 4.230375 1.067346 2.065135 3.259652 23 H 5.125401 4.999893 2.244956 3.321262 3.259637 16 17 18 19 20 16 C 0.000000 17 H 3.011515 0.000000 18 H 2.976718 1.867979 0.000000 19 O 1.403810 2.082388 2.083465 0.000000 20 H 4.989336 7.235454 6.090539 5.933924 0.000000 21 H 4.669697 7.234086 6.091220 5.467776 2.268064 22 H 2.244948 3.920197 3.875230 3.321266 4.308032 23 H 1.067343 3.920135 3.875267 2.065114 5.013940 21 22 23 21 H 0.000000 22 H 5.009112 0.000000 23 H 4.303439 2.899429 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7863376 0.7692181 0.7384452 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 360.9744725025 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_TS_IRC.chk" B after Tr= 0.000469 -0.000001 0.000158 Rot= 1.000000 0.000002 0.000004 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.561291562531E-01 A.U. after 10 cycles NFock= 9 Conv=0.99D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.94D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.89D-04 Max=5.24D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.09D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.03D-05 Max=9.85D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.42D-06 Max=1.62D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.91D-07 Max=3.62D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.24D-08 Max=5.92D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.22D-08 Max=1.30D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.17D-09 Max=2.37D-08 NDo= 72 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 0.000143595 0.000000875 0.000028053 2 6 0.000177539 -0.000000899 0.000054907 3 6 0.000195753 -0.000000658 0.000064812 4 6 0.000209619 -0.000000753 0.000074844 5 6 0.000171023 0.000000803 0.000050051 6 6 0.000135963 -0.000001130 0.000023007 7 1 0.000010637 -0.000000053 0.000000833 8 1 0.000015991 -0.000000286 0.000005324 9 1 0.000017381 -0.000000884 0.000004733 10 1 0.000022079 -0.000000554 0.000005615 11 1 0.000014568 0.000000115 0.000004260 12 1 0.000009272 0.000000311 -0.000000717 13 6 -0.000253424 0.000000444 -0.000095784 14 8 -0.000232585 0.000005941 -0.000058132 15 6 -0.000117353 -0.000000179 -0.000000449 16 6 -0.000254851 0.000000909 -0.000096309 17 1 -0.000001381 -0.000000096 0.000008410 18 1 -0.000005680 0.000000070 -0.000011569 19 8 -0.000235888 -0.000005696 -0.000058867 20 1 0.000016559 0.000000925 0.000009593 21 1 0.000015894 0.000000801 0.000005527 22 1 -0.000027205 0.000001425 -0.000009070 23 1 -0.000027505 -0.000001431 -0.000009072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254851 RMS 0.000083487 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 77 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000035 at pt 115 Maximum DWI gradient std dev = 0.012299119 at pt 141 Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27388 NET REACTION COORDINATE UP TO THIS POINT = 10.11993 # OF POINTS ALONG THE PATH = 77 # 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 0.973670 0.731325 1.474574 2 6 0 1.610377 1.421079 0.516696 3 6 0 2.366113 0.771050 -0.603822 4 6 0 2.369391 -0.772049 -0.600934 5 6 0 1.608167 -1.421133 0.516407 6 6 0 0.971496 -0.730585 1.473739 7 1 0 0.432422 1.225694 2.278347 8 1 0 1.615077 2.509699 0.500191 9 1 0 1.951855 1.134266 -1.567253 10 1 0 1.964549 -1.140461 -1.566332 11 1 0 1.609748 -2.509742 0.498715 12 1 0 0.426990 -1.224270 2.275732 13 6 0 -1.209411 -0.672290 -1.249393 14 8 0 -2.064050 -1.166805 -0.251556 15 6 0 -2.603150 -0.000262 0.437526 16 6 0 -1.209901 0.673007 -1.249296 17 1 0 -3.693311 -0.000622 0.315829 18 1 0 -2.222559 -0.000230 1.467426 19 8 0 -2.064828 1.166765 -0.251330 20 1 0 3.419751 -1.132378 -0.562857 21 1 0 3.415181 1.135810 -0.575644 22 1 0 -0.728429 -1.449092 -1.801201 23 1 0 -0.729651 1.450259 -1.801098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341152 0.000000 3 C 2.502041 1.499746 0.000000 4 C 2.918202 2.575851 1.543105 0.000000 5 C 2.440030 2.842213 2.575861 1.499741 0.000000 6 C 1.461912 2.440033 2.918240 2.502019 1.341153 7 H 1.087842 2.128184 3.500394 4.004133 3.390059 8 H 2.126838 1.088754 2.192214 3.542786 3.930871 9 H 3.220547 2.131130 1.109836 2.177647 3.315091 10 H 3.705743 3.320532 2.177511 1.109783 2.131569 11 H 3.444040 3.930862 3.542777 2.192228 1.088753 12 H 2.182903 3.390057 4.004164 3.500376 2.128182 13 C 3.762442 3.930962 3.909521 3.638444 3.408454 14 O 3.976199 4.559470 4.848269 4.464672 3.760270 15 C 3.795303 4.447504 5.135456 5.138115 4.445255 16 C 3.491540 3.410617 3.635124 3.914064 3.929967 17 H 4.864067 5.494605 6.177204 6.179961 5.492154 18 H 3.278887 4.197071 5.093216 5.095079 4.194981 19 O 3.521480 3.763199 4.462519 4.852167 4.558238 20 H 3.688879 3.310501 2.175976 1.111100 2.128386 21 H 3.213717 2.128827 1.111030 2.175831 3.315997 22 H 4.287430 4.368128 3.992359 3.390504 3.291166 23 H 3.761409 3.293744 3.388000 3.997888 4.368194 6 7 8 9 10 6 C 0.000000 7 H 2.182893 0.000000 8 H 3.444043 2.491822 0.000000 9 H 3.699515 4.135901 2.505905 0.000000 10 H 3.224311 4.767353 4.209075 2.274763 0.000000 11 H 2.126837 4.301937 5.019443 4.202863 2.503044 12 H 1.087844 2.449971 4.301932 4.759878 4.139150 13 C 3.489298 4.329307 4.600416 3.654898 3.223919 14 O 3.518731 4.284487 5.255261 4.811806 4.237798 15 C 3.792783 3.755834 4.908897 5.104348 5.116578 16 C 3.760783 3.930261 3.796662 3.211005 3.669647 17 H 4.861484 4.730434 5.874920 6.058206 6.070678 18 H 3.276499 3.034700 4.686441 5.284136 5.294874 19 O 3.974301 3.555136 3.988728 4.226872 4.825805 20 H 3.209846 4.749429 4.201386 2.881182 1.767665 21 H 3.695267 4.129188 2.507063 1.767658 2.875275 22 H 3.759153 5.014455 5.143972 3.729931 2.720762 23 H 4.286554 4.247672 3.451969 2.710167 3.745084 11 12 13 14 15 11 H 0.000000 12 H 2.491815 0.000000 13 C 3.792066 3.925429 0.000000 14 O 3.982860 3.549051 1.403792 0.000000 15 C 4.904054 3.749526 2.289067 1.458179 0.000000 16 C 4.597375 4.324916 1.345297 2.260523 2.289062 17 H 5.869546 4.723920 3.011780 2.082403 1.096933 18 H 4.682161 3.028489 2.976448 2.083488 1.097972 19 O 5.251836 4.279281 2.260529 2.333570 1.458172 20 H 2.510015 4.125851 4.702356 5.492737 6.209492 21 H 4.207598 4.757059 5.010989 5.952230 6.207857 22 H 3.446979 4.243456 1.067360 2.065180 3.259691 23 H 5.142328 5.011135 2.244942 3.321254 3.259671 16 17 18 19 20 16 C 0.000000 17 H 3.011763 0.000000 18 H 2.976459 1.867964 0.000000 19 O 1.403793 2.082407 2.083478 0.000000 20 H 5.016403 7.255936 6.102415 5.955142 0.000000 21 H 4.696741 7.253748 6.103182 5.489685 2.268229 22 H 2.244931 3.920511 3.874990 3.321260 4.340645 23 H 1.067355 3.920423 3.875042 2.065151 5.041904 21 22 23 21 H 0.000000 22 H 5.035197 0.000000 23 H 4.333618 2.899351 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7853653 0.7619484 0.7319088 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 360.4614584168 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_TS_IRC.chk" B after Tr= 0.000476 -0.000001 0.000147 Rot= 1.000000 0.000003 0.000014 -0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.561797097251E-01 A.U. after 10 cycles NFock= 9 Conv=0.81D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.94D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.89D-04 Max=5.24D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.07D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.03D-05 Max=9.65D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.41D-06 Max=1.61D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.86D-07 Max=3.57D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 37 RMS=6.14D-08 Max=5.87D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.20D-08 Max=1.28D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.15D-09 Max=2.34D-08 NDo= 72 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 0.000120595 0.000000930 0.000018334 2 6 0.000149998 -0.000001272 0.000043060 3 6 0.000162871 -0.000001117 0.000048734 4 6 0.000184067 -0.000001440 0.000064074 5 6 0.000140487 0.000001272 0.000035139 6 6 0.000109038 -0.000001418 0.000010543 7 1 0.000009103 -0.000000016 0.000000311 8 1 0.000013719 -0.000000408 0.000004388 9 1 0.000013920 -0.000001379 0.000003749 10 1 0.000021349 -0.000000593 0.000005798 11 1 0.000011608 0.000000172 0.000002697 12 1 0.000007172 0.000000526 -0.000002268 13 6 -0.000199642 0.000000684 -0.000066169 14 8 -0.000198031 0.000003897 -0.000044897 15 6 -0.000114766 -0.000000205 -0.000007918 16 6 -0.000201638 0.000001094 -0.000067009 17 1 -0.000004339 -0.000000134 0.000004444 18 1 -0.000007246 0.000000103 -0.000007726 19 8 -0.000202567 -0.000003513 -0.000046066 20 1 0.000013217 0.000001759 0.000009663 21 1 0.000012938 0.000001085 0.000003445 22 1 -0.000020742 0.000000862 -0.000006161 23 1 -0.000021111 -0.000000891 -0.000006166 ------------------------------------------------------------------- Cartesian Forces: Max 0.000202567 RMS 0.000069039 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 78 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000029 at pt 141 Maximum DWI gradient std dev = 0.010341129 at pt 188 Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27382 NET REACTION COORDINATE UP TO THIS POINT = 10.39375 # OF POINTS ALONG THE PATH = 78 # 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 0.982364 0.731306 1.475788 2 6 0 1.621499 1.421053 0.519534 3 6 0 2.377806 0.771003 -0.600567 4 6 0 2.383311 -0.772084 -0.596129 5 6 0 1.618212 -1.421159 0.518548 6 6 0 0.978986 -0.730600 1.474158 7 1 0 0.440265 1.225647 2.279004 8 1 0 1.627480 2.509680 0.503836 9 1 0 1.962137 1.132629 -1.564042 10 1 0 1.983074 -1.141920 -1.562920 11 1 0 1.619359 -2.509764 0.500523 12 1 0 0.431687 -1.224232 2.274284 13 6 0 -1.223103 -0.672210 -1.253842 14 8 0 -2.075059 -1.166784 -0.253765 15 6 0 -2.612328 -0.000286 0.436843 16 6 0 -1.223794 0.673088 -1.253823 17 1 0 -3.702835 -0.000801 0.318339 18 1 0 -2.228764 -0.000152 1.465634 19 8 0 -2.076150 1.166773 -0.253643 20 1 0 3.433989 -1.130966 -0.553130 21 1 0 3.426326 1.137320 -0.573571 22 1 0 -0.743455 -1.448934 -1.806948 23 1 0 -0.745197 1.450351 -1.807068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341144 0.000000 3 C 2.502017 1.499731 0.000000 4 C 2.918163 2.575832 1.543103 0.000000 5 C 2.440024 2.842214 2.575845 1.499726 0.000000 6 C 1.461912 2.440029 2.918218 2.501986 1.341145 7 H 1.087842 2.128200 3.500386 4.004091 3.390036 8 H 2.126847 1.088757 2.192189 3.542764 3.930877 9 H 3.218941 2.130847 1.109881 2.177653 3.313200 10 H 3.707309 3.322074 2.177432 1.109798 2.131574 11 H 3.444044 3.930863 3.542749 2.192213 1.088754 12 H 2.182881 3.390034 4.004137 3.500363 2.128199 13 C 3.779527 3.952009 3.933978 3.667258 3.431525 14 O 3.992735 4.578147 4.868603 4.488882 3.781723 15 C 3.812669 4.466804 5.154857 5.159371 4.463522 16 C 3.510171 3.435104 3.661673 3.941102 3.950211 17 H 4.881266 5.514588 6.197925 6.202604 5.510993 18 H 3.293399 4.211824 5.107285 5.110576 4.208974 19 O 3.540490 3.786168 4.484943 4.874757 4.576241 20 H 3.687144 3.308855 2.176064 1.111111 2.128321 21 H 3.215225 2.129033 1.110995 2.175825 3.317803 22 H 4.302122 4.386610 4.015688 3.420654 3.314540 23 H 3.778708 3.318913 3.416183 4.024071 4.386315 6 7 8 9 10 6 C 0.000000 7 H 2.182865 0.000000 8 H 3.444050 2.491875 0.000000 9 H 3.697143 4.134459 2.506867 0.000000 10 H 3.225091 4.769278 4.210951 2.274645 0.000000 11 H 2.126844 4.301924 5.019451 4.200827 2.502215 12 H 1.087847 2.449898 4.301918 4.757080 4.139771 13 C 3.506364 4.341619 4.619489 3.674156 3.255108 14 O 3.535981 4.297150 5.272489 4.827326 4.264146 15 C 3.808795 3.770251 4.927513 5.119841 5.140048 16 C 3.776832 3.944018 3.819973 3.233817 3.697809 17 H 4.877292 4.744856 5.894844 6.076178 6.096790 18 H 3.289877 3.047600 4.700525 5.293939 5.311813 19 O 3.989884 3.570730 4.011738 4.245712 4.849903 20 H 3.208929 4.747314 4.199398 2.883080 1.767753 21 H 3.697539 4.130563 2.505997 1.767739 2.873451 22 H 3.774713 5.024896 5.160589 3.747493 2.754590 23 H 4.300674 4.260492 3.477362 2.736725 3.771331 11 12 13 14 15 11 H 0.000000 12 H 2.491863 0.000000 13 C 3.812347 3.935826 0.000000 14 O 4.002657 3.560633 1.403776 0.000000 15 C 4.920235 3.760354 2.289070 1.458189 0.000000 16 C 4.614303 4.334510 1.345298 2.260509 2.289063 17 H 5.886751 4.734636 3.011912 2.082421 1.096927 18 H 4.694427 3.038139 2.976334 2.083504 1.097968 19 O 5.267113 4.289122 2.260518 2.333558 1.458179 20 H 2.510806 4.125140 4.731803 5.517292 6.230283 21 H 4.209516 4.759734 5.035311 5.972973 6.227393 22 H 3.468814 4.252987 1.067375 2.065225 3.259734 23 H 5.157384 5.019550 2.244932 3.321247 3.259703 16 17 18 19 20 16 C 0.000000 17 H 3.011888 0.000000 18 H 2.976351 1.867932 0.000000 19 O 1.403779 2.082427 2.083488 0.000000 20 H 5.043859 7.278117 6.117264 5.977535 0.000000 21 H 4.722485 7.274322 6.118190 5.511847 2.268391 22 H 2.244917 3.920697 3.874908 3.321258 4.373122 23 H 1.067367 3.920564 3.874985 2.065183 5.069629 21 22 23 21 H 0.000000 22 H 5.059348 0.000000 23 H 4.361318 2.899286 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7851078 0.7547304 0.7252913 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 359.9554602332 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_TS_IRC.chk" B after Tr= 0.000484 -0.000002 0.000133 Rot= 1.000000 0.000006 0.000028 -0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.562214727153E-01 A.U. after 10 cycles NFock= 9 Conv=0.54D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.05D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.95D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.88D-04 Max=5.24D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.05D-05 Max=1.07D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.03D-05 Max=9.46D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.40D-06 Max=1.60D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.81D-07 Max=3.52D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 37 RMS=6.05D-08 Max=5.82D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.18D-08 Max=1.26D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.13D-09 Max=2.32D-08 NDo= 72 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 0.000102591 0.000000760 0.000010554 2 6 0.000128559 -0.000001789 0.000034212 3 6 0.000132047 -0.000002490 0.000031718 4 6 0.000167550 -0.000002985 0.000057505 5 6 0.000113588 0.000002132 0.000019781 6 6 0.000083397 -0.000001789 -0.000002646 7 1 0.000008130 0.000000044 0.000000173 8 1 0.000012209 -0.000000753 0.000003922 9 1 0.000010030 -0.000002656 0.000003509 10 1 0.000023077 -0.000000106 0.000008721 11 1 0.000008805 0.000000416 0.000000935 12 1 0.000005257 0.000001101 -0.000004674 13 6 -0.000152865 0.000001144 -0.000040667 14 8 -0.000168929 0.000002040 -0.000033019 15 6 -0.000113121 -0.000000278 -0.000013593 16 6 -0.000155881 0.000001437 -0.000042044 17 1 -0.000007108 -0.000000201 0.000001172 18 1 -0.000008467 0.000000149 -0.000004241 19 8 -0.000175738 -0.000001405 -0.000035095 20 1 0.000007980 0.000003864 0.000010910 21 1 0.000009361 0.000001391 0.000000495 22 1 -0.000015007 0.000000302 -0.000003791 23 1 -0.000015464 -0.000000327 -0.000003836 ------------------------------------------------------------------- Cartesian Forces: Max 0.000175738 RMS 0.000057265 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 79 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000025 at pt 171 Maximum DWI gradient std dev = 0.012423561 at pt 74 Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27367 NET REACTION COORDINATE UP TO THIS POINT = 10.66742 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001388 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.000249 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.05597 -10.66742 2 -0.05593 -10.39375 3 -0.05588 -10.11993 4 -0.05582 -9.84605 5 -0.05575 -9.57215 6 -0.05566 -9.29824 7 -0.05555 -9.02431 8 -0.05543 -8.75039 9 -0.05529 -8.47646 10 -0.05512 -8.20254 11 -0.05492 -7.92862 12 -0.05470 -7.65471 13 -0.05444 -7.38080 14 -0.05414 -7.10689 15 -0.05379 -6.83298 16 -0.05341 -6.55908 17 -0.05296 -6.28517 18 -0.05246 -6.01127 19 -0.05190 -5.73737 20 -0.05126 -5.46348 21 -0.05055 -5.18959 22 -0.04975 -4.91570 23 -0.04886 -4.64181 24 -0.04787 -4.36792 25 -0.04677 -4.09402 26 -0.04554 -3.82013 27 -0.04418 -3.54624 28 -0.04267 -3.27234 29 -0.04101 -2.99845 30 -0.03917 -2.72456 31 -0.03715 -2.45067 32 -0.03493 -2.17680 33 -0.03248 -1.90301 34 -0.02979 -1.62941 35 -0.02678 -1.35631 36 -0.02324 -1.08394 37 -0.01877 -0.81187 38 -0.01274 -0.53902 39 -0.00515 -0.26743 40 0.00000 0.00000 41 -0.00242 0.14574 42 -0.00915 0.41731 43 -0.01443 0.68940 44 -0.01876 0.96186 45 -0.02248 1.23483 46 -0.02580 1.50823 47 -0.02881 1.78191 48 -0.03156 2.05572 49 -0.03408 2.32958 50 -0.03638 2.60347 51 -0.03848 2.87736 52 -0.04038 3.15126 53 -0.04210 3.42516 54 -0.04366 3.69905 55 -0.04508 3.97295 56 -0.04635 4.24684 57 -0.04749 4.52073 58 -0.04852 4.79462 59 -0.04945 5.06851 60 -0.05027 5.34241 61 -0.05101 5.61630 62 -0.05167 5.89020 63 -0.05226 6.16410 64 -0.05278 6.43800 65 -0.05325 6.71190 66 -0.05366 6.98581 67 -0.05401 7.25972 68 -0.05433 7.53363 69 -0.05460 7.80754 70 -0.05484 8.08145 71 -0.05505 8.35537 72 -0.05522 8.62929 73 -0.05538 8.90322 74 -0.05551 9.17714 75 -0.05562 9.45107 76 -0.05571 9.72499 77 -0.05579 9.99890 78 -0.05586 10.27278 79 -0.05591 10.54663 80 -0.05596 10.82039 -------------------------------------------------------------------------- Total number of points: 79 Total number of gradient calculations: 80 Total number of Hessian calculations: 80 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 0.982364 0.731306 1.475788 2 6 0 1.621499 1.421053 0.519534 3 6 0 2.377806 0.771003 -0.600567 4 6 0 2.383311 -0.772084 -0.596129 5 6 0 1.618212 -1.421159 0.518548 6 6 0 0.978986 -0.730600 1.474158 7 1 0 0.440265 1.225647 2.279004 8 1 0 1.627480 2.509680 0.503836 9 1 0 1.962137 1.132629 -1.564042 10 1 0 1.983074 -1.141920 -1.562920 11 1 0 1.619359 -2.509764 0.500523 12 1 0 0.431687 -1.224232 2.274284 13 6 0 -1.223103 -0.672210 -1.253842 14 8 0 -2.075059 -1.166784 -0.253765 15 6 0 -2.612328 -0.000286 0.436843 16 6 0 -1.223794 0.673088 -1.253823 17 1 0 -3.702835 -0.000801 0.318339 18 1 0 -2.228764 -0.000152 1.465634 19 8 0 -2.076150 1.166773 -0.253643 20 1 0 3.433989 -1.130966 -0.553130 21 1 0 3.426326 1.137320 -0.573571 22 1 0 -0.743455 -1.448934 -1.806948 23 1 0 -0.745197 1.450351 -1.807068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341144 0.000000 3 C 2.502017 1.499731 0.000000 4 C 2.918163 2.575832 1.543103 0.000000 5 C 2.440024 2.842214 2.575845 1.499726 0.000000 6 C 1.461912 2.440029 2.918218 2.501986 1.341145 7 H 1.087842 2.128200 3.500386 4.004091 3.390036 8 H 2.126847 1.088757 2.192189 3.542764 3.930877 9 H 3.218941 2.130847 1.109881 2.177653 3.313200 10 H 3.707309 3.322074 2.177432 1.109798 2.131574 11 H 3.444044 3.930863 3.542749 2.192213 1.088754 12 H 2.182881 3.390034 4.004137 3.500363 2.128199 13 C 3.779527 3.952009 3.933978 3.667258 3.431525 14 O 3.992735 4.578147 4.868603 4.488882 3.781723 15 C 3.812669 4.466804 5.154857 5.159371 4.463522 16 C 3.510171 3.435104 3.661673 3.941102 3.950211 17 H 4.881266 5.514588 6.197925 6.202604 5.510993 18 H 3.293399 4.211824 5.107285 5.110576 4.208974 19 O 3.540490 3.786168 4.484943 4.874757 4.576241 20 H 3.687144 3.308855 2.176064 1.111111 2.128321 21 H 3.215225 2.129033 1.110995 2.175825 3.317803 22 H 4.302122 4.386610 4.015688 3.420654 3.314540 23 H 3.778708 3.318913 3.416183 4.024071 4.386315 6 7 8 9 10 6 C 0.000000 7 H 2.182865 0.000000 8 H 3.444050 2.491875 0.000000 9 H 3.697143 4.134459 2.506867 0.000000 10 H 3.225091 4.769278 4.210951 2.274645 0.000000 11 H 2.126844 4.301924 5.019451 4.200827 2.502215 12 H 1.087847 2.449898 4.301918 4.757080 4.139771 13 C 3.506364 4.341619 4.619489 3.674156 3.255108 14 O 3.535981 4.297150 5.272489 4.827326 4.264146 15 C 3.808795 3.770251 4.927513 5.119841 5.140048 16 C 3.776832 3.944018 3.819973 3.233817 3.697809 17 H 4.877292 4.744856 5.894844 6.076178 6.096790 18 H 3.289877 3.047600 4.700525 5.293939 5.311813 19 O 3.989884 3.570730 4.011738 4.245712 4.849903 20 H 3.208929 4.747314 4.199398 2.883080 1.767753 21 H 3.697539 4.130563 2.505997 1.767739 2.873451 22 H 3.774713 5.024896 5.160589 3.747493 2.754590 23 H 4.300674 4.260492 3.477362 2.736725 3.771331 11 12 13 14 15 11 H 0.000000 12 H 2.491863 0.000000 13 C 3.812347 3.935826 0.000000 14 O 4.002657 3.560633 1.403776 0.000000 15 C 4.920235 3.760354 2.289070 1.458189 0.000000 16 C 4.614303 4.334510 1.345298 2.260509 2.289063 17 H 5.886751 4.734636 3.011912 2.082421 1.096927 18 H 4.694427 3.038139 2.976334 2.083504 1.097968 19 O 5.267113 4.289122 2.260518 2.333558 1.458179 20 H 2.510806 4.125140 4.731803 5.517292 6.230283 21 H 4.209516 4.759734 5.035311 5.972973 6.227393 22 H 3.468814 4.252987 1.067375 2.065225 3.259734 23 H 5.157384 5.019550 2.244932 3.321247 3.259703 16 17 18 19 20 16 C 0.000000 17 H 3.011888 0.000000 18 H 2.976351 1.867932 0.000000 19 O 1.403779 2.082427 2.083488 0.000000 20 H 5.043859 7.278117 6.117264 5.977535 0.000000 21 H 4.722485 7.274322 6.118190 5.511847 2.268391 22 H 2.244917 3.920697 3.874908 3.321258 4.373122 23 H 1.067367 3.920564 3.874985 2.065183 5.069629 21 22 23 21 H 0.000000 22 H 5.059348 0.000000 23 H 4.361318 2.899286 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7851078 0.7547304 0.7252913 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.17687 -1.07231 -1.06692 -0.97551 -0.95466 Alpha occ. eigenvalues -- -0.94944 -0.88194 -0.81040 -0.79929 -0.76055 Alpha occ. eigenvalues -- -0.65682 -0.63337 -0.62804 -0.58898 -0.57918 Alpha occ. eigenvalues -- -0.57426 -0.57349 -0.53473 -0.51118 -0.50322 Alpha occ. eigenvalues -- -0.49025 -0.48569 -0.46315 -0.46306 -0.45759 Alpha occ. eigenvalues -- -0.42880 -0.41744 -0.41298 -0.32194 -0.31693 Alpha virt. eigenvalues -- 0.02226 0.03269 0.05442 0.07639 0.08210 Alpha virt. eigenvalues -- 0.10442 0.14516 0.15219 0.15697 0.17045 Alpha virt. eigenvalues -- 0.17055 0.17932 0.18221 0.18676 0.19357 Alpha virt. eigenvalues -- 0.20542 0.20699 0.21188 0.21628 0.21659 Alpha virt. eigenvalues -- 0.22156 0.22831 0.23204 0.23559 0.24204 Alpha virt. eigenvalues -- 0.24205 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.159424 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.132105 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.254757 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.254869 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.132131 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.159403 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.859237 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.865788 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.867111 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.867178 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.865776 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859232 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 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 H 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 C 4.020267 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.397610 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.797221 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.020455 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.869700 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.869005 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.397574 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.861146 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.861362 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.814309 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.814342 Mulliken charges: 1 1 C -0.159424 2 C -0.132105 3 C -0.254757 4 C -0.254869 5 C -0.132131 6 C -0.159403 7 H 0.140763 8 H 0.134212 9 H 0.132889 10 H 0.132822 11 H 0.134224 12 H 0.140768 13 C -0.020267 14 O -0.397610 15 C 0.202779 16 C -0.020455 17 H 0.130300 18 H 0.130995 19 O -0.397574 20 H 0.138854 21 H 0.138638 22 H 0.185691 23 H 0.185658 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.018661 2 C 0.002107 3 C 0.016770 4 C 0.016807 5 C 0.002094 6 C -0.018635 13 C 0.165424 14 O -0.397610 15 C 0.464074 16 C 0.165203 19 O -0.397574 APT charges: 1 1 C -0.159424 2 C -0.132105 3 C -0.254757 4 C -0.254869 5 C -0.132131 6 C -0.159403 7 H 0.140763 8 H 0.134212 9 H 0.132889 10 H 0.132822 11 H 0.134224 12 H 0.140768 13 C -0.020267 14 O -0.397610 15 C 0.202779 16 C -0.020455 17 H 0.130300 18 H 0.130995 19 O -0.397574 20 H 0.138854 21 H 0.138638 22 H 0.185691 23 H 0.185658 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.018661 2 C 0.002107 3 C 0.016770 4 C 0.016807 5 C 0.002094 6 C -0.018635 13 C 0.165424 14 O -0.397610 15 C 0.464074 16 C 0.165203 19 O -0.397574 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8456 Y= -0.0007 Z= -0.8067 Tot= 1.1687 N-N= 3.599554602332D+02 E-N=-6.439258262599D+02 KE=-3.711958431122D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 37.956 0.007 77.927 -24.305 0.011 53.509 This type of calculation cannot be archived. "THE ACADEMIC HIERARCHY" THE PRESIDENT: LEAPS TALL BUILDINGS IN A SINGLE BOUND, IS MORE POWERFUL THAN A LOCOMOTIVE, IS FASTER THAN A SPEEDING BULLET, WALKS ON WATER, GIVES POLICY TO GOD. THE VICE PRESIDENT FOR ACADEMIC AFFAIRS: LEAPS SHORT BUILDINGS IN A SINGLE BOUND, IS MORE POWERFUL THAN A SWITCH ENGINE, IS JUST AS FAST AS A SPEEDING BULLET, WALKS ON WATER IF SEA IS CALM, TALKS WITH GOD. PROFESSOR: LEAPS SHORT BUILDINGS WITH A RUNNING START AND FAVORABLE WINDS, IS ALMOST AS POWERFUL AS A SWITCH ENGINE, CAN FIRE A SPEEDING BULLET, WALKS ON WATER IN AN INDOOR SWIMMING POOL, TALKS WITH GOD IF SPECIAL REQUEST IS APPROVED. ASSOCIATE PROFESSOR: BARELY CLEARS A QUONSET HUT, LOSES TUG OF WAR WITH LOCOMOTIVE, MISFIRES FREQUENTLY, SWIMS WELL, IS OCCASIONALLY ADDRESSED BY GOD. ASSISTANT PROFESSOR: MAKES HIGH MARKS ON WALLS WHEN TRYING TO LEAP TALL BUILDINGS, IS RUN OVER BY LOCOMOTIVES, CAN SOMETIMES HANDLE A GUN WITHOUT INFLICTING SELF INJURY, DOG PADDLES, TALKS TO ANIMALS. GRADUATE STUDENT: RUNS INTO BUILDINGS, RECOGNIZES LOCOMOTIVES TWO OUT OF THREE TIMES, IS NOT ISSUED AMMUNITION, CAN STAY AFLOAT WITH A LIFE JACKET, TALKS TO WALLS. UNDERGRADUATE AND WORK STUDY STUDENT: FALLS OVER DOORSTEP WHEN TRYING TO ENTER BUILDINGS, SAYS, "LOOK AT THE CHOO-CHOO," WETS HIMSELF WITH A WATER PISTOL, PLAYS IN MUD PUDDLES, MUMBLES TO HIMSELF. DEPARTMENT SECRETARY: LIFTS TALL BUILDINGS AND WALKS UNDER THEM, KICKS LOCOMOTIVES OFF THE TRACKS, CATCHES SPEEDING BULLETS IN HER TEETH AND EATS THEM, FREEZES WATER WITH A SINGLE GLANCE, IS GOD. Job cpu time: 0 days 0 hours 3 minutes 52.0 seconds. File lengths (MBytes): RWF= 36 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 22 11:37:36 2018.